Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26714.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26715. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------------------- N_acetyl_D_glucosamine_1_phosphate_6921 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0784 -0.0868 0.19 C 0.3076 -0.7424 0.4853 C -1.0329 1.4654 0.4067 N -1.5626 -0.3518 -1.0997 O 1.387 0.0142 -0.1073 O 0.4216 -2.0242 0.0924 C 0.2499 2.1391 -0.161 O -1.1703 1.794 1.7878 C -2.8106 -0.4452 -1.4666 C 1.5395 1.3906 0.2756 P 1.543 -2.94 0.3145 O 0.1734 2.1463 -1.5887 C -3.2113 -0.1692 -2.8253 O -3.7049 -0.7263 -0.6771 C 1.9917 1.5649 1.7515 O 1.2531 -4.2527 -0.1994 O 1.847 -3.0356 1.722 O 2.7326 -2.4755 -0.3544 O 3.1268 0.7508 2.0284 H -1.7702 -0.5143 0.9256 H 0.4129 -0.7393 1.5761 H -1.9013 1.9441 -0.0573 H -0.9245 -0.3909 -1.7823 H 0.3022 3.1862 0.1477 H -2.0305 1.4146 2.0638 H 2.3702 1.7676 -0.3274 H 0.9956 2.5815 -1.8998 H -3.8968 0.6818 -2.8327 H -3.7237 -1.0311 -3.2563 H -2.3669 0.0847 -3.4692 H 2.2404 2.6066 1.9591 H 1.2176 1.2702 2.4587 H 1.1744 -4.3752 -1.0674 H 2.6333 -3.3276 1.9901 H 3.265 0.8253 2.9967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5614 estimate D2E/DX2 ! ! R2 R(1,3) 1.5679 estimate D2E/DX2 ! ! R3 R(1,4) 1.4029 estimate D2E/DX2 ! ! R4 R(1,20) 1.0966 estimate D2E/DX2 ! ! R5 R(2,5) 1.4452 estimate D2E/DX2 ! ! R6 R(2,6) 1.3455 estimate D2E/DX2 ! ! R7 R(2,21) 1.0959 estimate D2E/DX2 ! ! R8 R(3,7) 1.5562 estimate D2E/DX2 ! ! R9 R(3,8) 1.4263 estimate D2E/DX2 ! ! R10 R(3,22) 1.0948 estimate D2E/DX2 ! ! R11 R(4,9) 1.3042 estimate D2E/DX2 ! ! R12 R(4,23) 0.9352 estimate D2E/DX2 ! ! R13 R(5,10) 1.4368 estimate D2E/DX2 ! ! R14 R(6,11) 1.4648 estimate D2E/DX2 ! ! R15 R(7,10) 1.5537 estimate D2E/DX2 ! ! R16 R(7,12) 1.4298 estimate D2E/DX2 ! ! R17 R(7,24) 1.0929 estimate D2E/DX2 ! ! R18 R(8,25) 0.9798 estimate D2E/DX2 ! ! R19 R(9,13) 1.4432 estimate D2E/DX2 ! ! R20 R(9,14) 1.2256 estimate D2E/DX2 ! ! R21 R(10,15) 1.5534 estimate D2E/DX2 ! ! R22 R(10,26) 1.0935 estimate D2E/DX2 ! ! R23 R(11,16) 1.4392 estimate D2E/DX2 ! ! R24 R(11,17) 1.4431 estimate D2E/DX2 ! ! R25 R(11,18) 1.4416 estimate D2E/DX2 ! ! R26 R(12,27) 0.9809 estimate D2E/DX2 ! ! R27 R(13,28) 1.0928 estimate D2E/DX2 ! ! R28 R(13,29) 1.0914 estimate D2E/DX2 ! ! R29 R(13,30) 1.0918 estimate D2E/DX2 ! ! R30 R(15,19) 1.424 estimate D2E/DX2 ! ! R31 R(15,31) 1.0909 estimate D2E/DX2 ! ! R32 R(15,32) 1.0891 estimate D2E/DX2 ! ! R33 R(16,33) 0.8801 estimate D2E/DX2 ! ! R34 R(17,34) 0.8806 estimate D2E/DX2 ! ! R35 R(19,35) 0.9809 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3319 estimate D2E/DX2 ! ! A2 A(2,1,4) 113.6365 estimate D2E/DX2 ! ! A3 A(2,1,20) 105.6313 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9101 estimate D2E/DX2 ! ! A5 A(3,1,20) 108.1521 estimate D2E/DX2 ! ! A6 A(4,1,20) 108.985 estimate D2E/DX2 ! ! A7 A(1,2,5) 111.4447 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.8333 estimate D2E/DX2 ! ! A9 A(1,2,21) 105.8043 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.4038 estimate D2E/DX2 ! ! A11 A(5,2,21) 109.5659 estimate D2E/DX2 ! ! A12 A(6,2,21) 106.5715 estimate D2E/DX2 ! ! A13 A(1,3,7) 113.7083 estimate D2E/DX2 ! ! A14 A(1,3,8) 111.0458 estimate D2E/DX2 ! ! A15 A(1,3,22) 110.5653 estimate D2E/DX2 ! ! A16 A(7,3,8) 109.4458 estimate D2E/DX2 ! ! A17 A(7,3,22) 108.0565 estimate D2E/DX2 ! ! A18 A(8,3,22) 103.4883 estimate D2E/DX2 ! ! A19 A(1,4,9) 127.046 estimate D2E/DX2 ! ! A20 A(1,4,23) 116.3215 estimate D2E/DX2 ! ! A21 A(9,4,23) 116.3967 estimate D2E/DX2 ! ! A22 A(2,5,10) 118.1322 estimate D2E/DX2 ! ! A23 A(2,6,11) 128.0395 estimate D2E/DX2 ! ! A24 A(3,7,10) 111.9091 estimate D2E/DX2 ! ! A25 A(3,7,12) 108.805 estimate D2E/DX2 ! ! A26 A(3,7,24) 110.5593 estimate D2E/DX2 ! ! A27 A(10,7,12) 109.1135 estimate D2E/DX2 ! ! A28 A(10,7,24) 110.0275 estimate D2E/DX2 ! ! A29 A(12,7,24) 106.2474 estimate D2E/DX2 ! ! A30 A(3,8,25) 105.5525 estimate D2E/DX2 ! ! A31 A(4,9,13) 121.1215 estimate D2E/DX2 ! ! A32 A(4,9,14) 122.2395 estimate D2E/DX2 ! ! A33 A(13,9,14) 116.598 estimate D2E/DX2 ! ! A34 A(5,10,7) 107.369 estimate D2E/DX2 ! ! A35 A(5,10,15) 113.053 estimate D2E/DX2 ! ! A36 A(5,10,26) 105.3041 estimate D2E/DX2 ! ! A37 A(7,10,15) 117.0359 estimate D2E/DX2 ! ! A38 A(7,10,26) 108.0283 estimate D2E/DX2 ! ! A39 A(15,10,26) 105.3129 estimate D2E/DX2 ! ! A40 A(6,11,16) 111.2174 estimate D2E/DX2 ! ! A41 A(6,11,17) 110.5225 estimate D2E/DX2 ! ! A42 A(6,11,18) 111.0962 estimate D2E/DX2 ! ! A43 A(16,11,17) 109.285 estimate D2E/DX2 ! ! A44 A(16,11,18) 107.1227 estimate D2E/DX2 ! ! A45 A(17,11,18) 107.4606 estimate D2E/DX2 ! ! A46 A(7,12,27) 105.9072 estimate D2E/DX2 ! ! A47 A(9,13,28) 109.2369 estimate D2E/DX2 ! ! A48 A(9,13,29) 110.555 estimate D2E/DX2 ! ! A49 A(9,13,30) 112.6415 estimate D2E/DX2 ! ! A50 A(28,13,29) 108.5302 estimate D2E/DX2 ! ! A51 A(28,13,30) 107.4609 estimate D2E/DX2 ! ! A52 A(29,13,30) 108.291 estimate D2E/DX2 ! ! A53 A(10,15,19) 110.6483 estimate D2E/DX2 ! ! A54 A(10,15,31) 110.7509 estimate D2E/DX2 ! ! A55 A(10,15,32) 112.3126 estimate D2E/DX2 ! ! A56 A(19,15,31) 109.0973 estimate D2E/DX2 ! ! A57 A(19,15,32) 106.5942 estimate D2E/DX2 ! ! A58 A(31,15,32) 107.2681 estimate D2E/DX2 ! ! A59 A(11,16,33) 119.8092 estimate D2E/DX2 ! ! A60 A(11,17,34) 120.4651 estimate D2E/DX2 ! ! A61 A(15,19,35) 105.1188 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -44.7002 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -168.4473 estimate D2E/DX2 ! ! D3 D(3,1,2,21) 74.32 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 78.7145 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -45.0326 estimate D2E/DX2 ! ! D6 D(4,1,2,21) -162.2654 estimate D2E/DX2 ! ! D7 D(20,1,2,5) -161.866 estimate D2E/DX2 ! ! D8 D(20,1,2,6) 74.3869 estimate D2E/DX2 ! ! D9 D(20,1,2,21) -42.8458 estimate D2E/DX2 ! ! D10 D(2,1,3,7) 42.6579 estimate D2E/DX2 ! ! D11 D(2,1,3,8) -81.2986 estimate D2E/DX2 ! ! D12 D(2,1,3,22) 164.4154 estimate D2E/DX2 ! ! D13 D(4,1,3,7) -83.4112 estimate D2E/DX2 ! ! D14 D(4,1,3,8) 152.6323 estimate D2E/DX2 ! ! D15 D(4,1,3,22) 38.3463 estimate D2E/DX2 ! ! D16 D(20,1,3,7) 158.2811 estimate D2E/DX2 ! ! D17 D(20,1,3,8) 34.3247 estimate D2E/DX2 ! ! D18 D(20,1,3,22) -79.9614 estimate D2E/DX2 ! ! D19 D(2,1,4,9) 149.6555 estimate D2E/DX2 ! ! D20 D(2,1,4,23) -36.1618 estimate D2E/DX2 ! ! D21 D(3,1,4,9) -85.6177 estimate D2E/DX2 ! ! D22 D(3,1,4,23) 88.5649 estimate D2E/DX2 ! ! D23 D(20,1,4,9) 32.1647 estimate D2E/DX2 ! ! D24 D(20,1,4,23) -153.6526 estimate D2E/DX2 ! ! D25 D(1,2,5,10) 58.4078 estimate D2E/DX2 ! ! D26 D(6,2,5,10) -174.2746 estimate D2E/DX2 ! ! D27 D(21,2,5,10) -58.3453 estimate D2E/DX2 ! ! D28 D(1,2,6,11) -174.9349 estimate D2E/DX2 ! ! D29 D(5,2,6,11) 59.7168 estimate D2E/DX2 ! ! D30 D(21,2,6,11) -58.139 estimate D2E/DX2 ! ! D31 D(1,3,7,10) -48.396 estimate D2E/DX2 ! ! D32 D(1,3,7,12) 72.2534 estimate D2E/DX2 ! ! D33 D(1,3,7,24) -171.4265 estimate D2E/DX2 ! ! D34 D(8,3,7,10) 76.4228 estimate D2E/DX2 ! ! D35 D(8,3,7,12) -162.9278 estimate D2E/DX2 ! ! D36 D(8,3,7,24) -46.6077 estimate D2E/DX2 ! ! D37 D(22,3,7,10) -171.5363 estimate D2E/DX2 ! ! D38 D(22,3,7,12) -50.8869 estimate D2E/DX2 ! ! D39 D(22,3,7,24) 65.4332 estimate D2E/DX2 ! ! D40 D(1,3,8,25) -58.7708 estimate D2E/DX2 ! ! D41 D(7,3,8,25) 174.8784 estimate D2E/DX2 ! ! D42 D(22,3,8,25) 59.8724 estimate D2E/DX2 ! ! D43 D(1,4,9,13) 153.9456 estimate D2E/DX2 ! ! D44 D(1,4,9,14) -23.6451 estimate D2E/DX2 ! ! D45 D(23,4,9,13) -20.2332 estimate D2E/DX2 ! ! D46 D(23,4,9,14) 162.176 estimate D2E/DX2 ! ! D47 D(2,5,10,7) -62.1453 estimate D2E/DX2 ! ! D48 D(2,5,10,15) 68.4498 estimate D2E/DX2 ! ! D49 D(2,5,10,26) -177.0928 estimate D2E/DX2 ! ! D50 D(2,6,11,16) 176.878 estimate D2E/DX2 ! ! D51 D(2,6,11,17) 55.303 estimate D2E/DX2 ! ! D52 D(2,6,11,18) -63.8938 estimate D2E/DX2 ! ! D53 D(3,7,10,5) 54.3258 estimate D2E/DX2 ! ! D54 D(3,7,10,15) -74.0083 estimate D2E/DX2 ! ! D55 D(3,7,10,26) 167.4442 estimate D2E/DX2 ! ! D56 D(12,7,10,5) -66.1441 estimate D2E/DX2 ! ! D57 D(12,7,10,15) 165.5217 estimate D2E/DX2 ! ! D58 D(12,7,10,26) 46.9742 estimate D2E/DX2 ! ! D59 D(24,7,10,5) 177.657 estimate D2E/DX2 ! ! D60 D(24,7,10,15) 49.3229 estimate D2E/DX2 ! ! D61 D(24,7,10,26) -69.2246 estimate D2E/DX2 ! ! D62 D(3,7,12,27) 179.7238 estimate D2E/DX2 ! ! D63 D(10,7,12,27) -57.92 estimate D2E/DX2 ! ! D64 D(24,7,12,27) 60.6689 estimate D2E/DX2 ! ! D65 D(4,9,13,28) -117.7327 estimate D2E/DX2 ! ! D66 D(4,9,13,29) 122.9046 estimate D2E/DX2 ! ! D67 D(4,9,13,30) 1.6006 estimate D2E/DX2 ! ! D68 D(14,9,13,28) 59.9883 estimate D2E/DX2 ! ! D69 D(14,9,13,29) -59.3744 estimate D2E/DX2 ! ! D70 D(14,9,13,30) 179.3217 estimate D2E/DX2 ! ! D71 D(5,10,15,19) 50.359 estimate D2E/DX2 ! ! D72 D(5,10,15,31) 171.4679 estimate D2E/DX2 ! ! D73 D(5,10,15,32) -68.6237 estimate D2E/DX2 ! ! D74 D(7,10,15,19) 175.9086 estimate D2E/DX2 ! ! D75 D(7,10,15,31) -62.9825 estimate D2E/DX2 ! ! D76 D(7,10,15,32) 56.9259 estimate D2E/DX2 ! ! D77 D(26,10,15,19) -64.0931 estimate D2E/DX2 ! ! D78 D(26,10,15,31) 57.0158 estimate D2E/DX2 ! ! D79 D(26,10,15,32) 176.9242 estimate D2E/DX2 ! ! D80 D(6,11,16,33) 67.397 estimate D2E/DX2 ! ! D81 D(17,11,16,33) -170.3091 estimate D2E/DX2 ! ! D82 D(18,11,16,33) -54.1781 estimate D2E/DX2 ! ! D83 D(6,11,17,34) -160.1681 estimate D2E/DX2 ! ! D84 D(16,11,17,34) 77.1221 estimate D2E/DX2 ! ! D85 D(18,11,17,34) -38.7934 estimate D2E/DX2 ! ! D86 D(10,15,19,35) -172.383 estimate D2E/DX2 ! ! D87 D(31,15,19,35) 65.5336 estimate D2E/DX2 ! ! D88 D(32,15,19,35) -49.9949 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 194 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561413 0.000000 3 C 1.567914 2.584086 0.000000 4 N 1.402854 2.482427 2.419099 0.000000 5 O 2.485314 1.445241 2.868117 3.133521 0.000000 6 O 2.452151 1.345503 3.793635 2.855709 2.264277 7 C 2.615762 2.953655 1.556191 3.220388 2.410618 8 O 2.469579 3.211545 1.426287 3.618841 3.646762 9 C 2.423487 3.690720 3.212454 1.304164 4.436056 10 C 3.007231 2.472092 2.576824 3.814503 1.436783 11 P 3.876595 2.526822 5.104048 4.282930 2.988235 12 O 3.117293 3.558662 2.429075 3.081123 2.865872 13 C 3.694332 4.865315 4.226484 2.393585 5.344672 14 O 2.838895 4.177510 3.621844 2.215466 5.176916 15 C 3.819936 3.124594 3.311585 4.943291 2.495089 16 O 4.789807 3.699323 6.187877 4.894459 4.269994 17 O 4.427235 3.026210 5.502985 5.175920 3.585975 18 O 4.530561 3.096669 5.503540 4.849156 2.840828 19 O 4.665297 3.543825 4.521467 5.743797 2.851438 20 H 1.096563 2.136152 2.175335 2.042387 3.363645 21 H 2.137991 1.095875 2.884187 3.348531 2.085778 22 H 2.205193 3.520076 1.094791 2.544105 3.813126 23 H 2.001532 2.604541 2.872163 0.935224 2.883186 24 H 3.552517 3.943083 2.193337 4.189383 3.362053 25 H 2.582987 3.551200 1.934882 3.653332 4.284169 26 H 3.949600 3.348865 3.494470 4.533786 2.022261 27 H 3.973483 4.148537 3.268093 3.973512 3.155516 28 H 4.203670 5.542062 4.394276 3.085467 5.982645 29 H 4.445931 5.507658 5.185604 3.127735 6.093284 30 H 3.883219 4.845112 4.325331 2.540071 5.039753 31 H 4.625857 4.138068 3.798260 5.707118 3.423279 32 H 3.501438 2.961919 3.051812 4.798188 2.861920 33 H 5.004652 4.044682 6.415431 4.866206 4.498202 34 H 5.245938 3.789005 6.238672 6.000652 4.137629 35 H 5.251154 4.184618 5.058633 6.439859 3.717470 6 7 8 9 10 6 O 0.000000 7 C 4.174537 0.000000 8 O 4.470702 2.435956 0.000000 9 C 3.920566 4.213058 4.277350 0.000000 10 C 3.597794 1.553686 3.129296 5.032772 0.000000 11 P 1.464772 5.262648 5.651846 5.324488 4.330776 12 O 4.503418 1.429766 3.651082 3.954116 2.431651 13 C 5.015173 4.940309 5.412996 1.443192 5.883762 14 O 4.393709 4.910939 4.341871 1.225602 5.735210 15 C 4.254347 2.649760 3.170497 6.120356 1.553430 16 O 2.396404 6.470162 6.810610 5.711087 5.670492 17 O 2.389622 5.733580 5.695039 6.210522 4.666677 18 O 2.396669 5.243638 6.168491 6.007177 4.094767 19 O 4.332070 3.872648 4.428456 6.992722 2.449729 20 H 2.788908 3.507426 2.536044 2.609565 3.873662 21 H 1.962756 3.365898 2.994820 4.442462 2.738065 22 H 4.600617 2.162508 1.990298 2.919196 3.500898 23 H 2.827394 3.226256 4.192830 1.913110 3.671511 24 H 5.212061 1.092909 2.606992 5.048025 2.184365 25 H 4.660961 3.267240 0.979829 4.065850 3.992886 26 H 4.283809 2.159021 4.124307 5.747604 1.093527 27 H 5.050823 1.942990 4.348525 4.882185 2.538983 28 H 5.875987 5.143620 5.479034 2.077544 6.302165 29 H 5.420660 5.951516 6.320126 2.092858 6.785295 30 H 4.990810 4.691736 5.655936 2.118507 5.566764 31 H 5.313841 2.945415 3.510347 6.823599 2.191823 32 H 4.133529 2.924766 2.535062 5.880219 2.209987 33 H 2.727461 6.641714 7.190884 5.611104 5.931391 34 H 3.192449 6.339766 6.382718 7.063501 5.137832 35 H 4.963822 4.559382 4.698053 7.645138 3.271284 11 12 13 14 15 11 P 0.000000 12 O 5.600752 0.000000 13 C 6.335538 4.283330 0.000000 14 O 5.781366 4.911625 2.273492 0.000000 15 C 4.749782 3.847230 7.143207 6.602950 0.000000 16 O 1.439207 6.636498 6.595543 6.102906 6.180292 17 O 1.443126 6.372893 7.381096 6.473959 4.602870 18 O 1.441643 5.425314 6.837713 6.678716 4.616122 19 O 4.366678 4.873746 8.035939 7.494910 1.424038 20 H 4.151477 4.144644 4.033003 2.521241 4.376880 21 H 2.777020 4.289523 5.729936 4.693970 2.798698 22 H 5.987977 2.586591 3.720747 3.281488 4.309408 23 H 4.121048 2.771326 2.523183 3.010745 4.981678 24 H 6.252818 2.028070 5.695798 5.660813 2.838168 25 H 5.898516 4.328200 5.273140 3.860000 4.037105 26 H 4.822633 2.561293 6.414346 6.576372 2.122775 27 H 5.974089 0.980915 5.110862 5.876328 3.918888 28 H 7.253532 4.500980 1.092779 2.581895 7.514598 29 H 6.643240 5.297561 1.091415 2.597216 8.030135 30 H 6.225152 3.773539 1.091826 3.200592 6.960179 31 H 5.827165 4.131737 7.766375 7.307829 1.090912 32 H 4.735954 4.270755 7.043272 6.168489 1.089133 33 H 2.026157 6.618438 6.325742 6.105274 6.625629 34 H 2.036326 6.987310 8.205054 7.352108 4.940156 35 H 4.933251 5.685853 8.765111 8.030179 1.928425 16 17 18 19 20 16 O 0.000000 17 O 2.350708 0.000000 18 O 2.317625 2.325819 0.000000 19 O 5.788684 4.008565 4.030154 0.000000 20 H 4.937773 4.480552 5.075422 5.176606 0.000000 21 H 4.025210 2.711259 3.481699 3.128934 2.289039 22 H 6.954909 6.481749 6.410473 5.572782 2.650851 23 H 4.707549 5.191895 4.445091 5.677847 2.839570 24 H 7.507458 6.601183 6.181731 4.176909 4.312038 25 H 6.929819 5.912370 6.608153 5.199964 2.254753 26 H 6.124403 5.248286 4.258634 2.675092 4.890807 27 H 7.047266 6.737517 5.565849 4.829517 5.021605 28 H 7.602962 8.219221 7.749804 8.542014 4.480837 29 H 6.670224 7.735256 7.224343 8.833605 4.644516 30 H 6.527559 7.378468 6.500885 7.800515 4.475390 31 H 7.258366 5.660866 5.605558 2.057790 5.185851 32 H 6.129370 4.413478 4.923314 2.024841 3.802865 33 H 0.880127 3.166650 2.558362 6.298549 5.248740 34 H 2.748576 0.880573 2.496521 4.108328 5.332788 35 H 6.328419 4.306058 4.733772 0.980946 5.606891 21 22 23 24 25 21 H 0.000000 22 H 3.901814 0.000000 23 H 3.631649 3.063003 0.000000 24 H 4.178772 2.537765 4.245626 0.000000 25 H 3.293530 2.190006 4.390393 3.500214 0.000000 26 H 3.706600 4.283669 4.198917 2.552405 5.020817 27 H 4.842430 3.491864 3.540586 2.244710 5.121432 28 H 6.326971 3.643936 3.329954 5.725941 5.291104 29 H 6.367786 4.733557 3.227701 6.751348 6.095231 30 H 5.819048 3.913466 2.269878 5.461260 5.700516 31 H 3.831644 4.653864 5.744534 2.715460 4.435359 32 H 2.337652 4.063488 5.033282 3.138429 3.275202 33 H 4.559358 7.100267 4.559727 7.707916 7.321037 34 H 3.435239 7.248811 5.959291 7.159473 6.651686 35 H 3.549726 6.104858 6.470695 4.740130 5.409242 26 27 28 29 30 26 H 0.000000 27 H 2.241517 0.000000 28 H 6.835991 5.330548 0.000000 29 H 7.317567 6.096127 1.772971 0.000000 30 H 5.928168 4.472520 1.761322 1.769532 0.000000 31 H 2.439027 4.054783 8.020687 8.718013 7.553386 32 H 3.055855 4.556897 7.382562 7.897699 7.028090 33 H 6.301708 7.008604 7.376083 6.321841 6.180628 34 H 5.603668 7.261601 9.054109 8.556289 8.151671 35 H 3.569067 5.675397 9.235468 9.559715 8.606663 31 32 33 34 35 31 H 0.000000 32 H 1.755473 0.000000 33 H 7.683853 6.656259 0.000000 34 H 5.947273 4.833586 3.546006 0.000000 35 H 2.302053 2.163152 6.923346 4.319591 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162008 -0.189573 -0.669786 2 6 0 -0.362070 -0.036687 -0.366764 3 6 0 1.900143 1.191595 -0.593078 4 7 0 1.814460 -1.101215 0.173551 5 8 0 -0.590264 0.814521 0.778703 6 8 0 -1.018620 -1.194998 -0.172767 7 6 0 1.461565 2.069209 0.614886 8 8 0 1.732548 1.929754 -1.801931 9 6 0 2.847986 -1.840970 -0.118734 10 6 0 -0.084863 2.158777 0.735205 11 15 0 -2.455832 -1.395409 0.026764 12 8 0 1.992322 1.500502 1.814511 13 6 0 3.752800 -2.297783 0.908610 14 8 0 3.127312 -2.147700 -1.271987 15 6 0 -0.822930 3.052982 -0.298623 16 8 0 -2.777521 -2.794545 0.128014 17 8 0 -3.203806 -0.811865 -1.060722 18 8 0 -2.903043 -0.767814 1.245149 19 8 0 -2.233363 2.962989 -0.124076 20 1 0 1.222924 -0.552575 -1.702729 21 1 0 -0.799098 0.424557 -1.259626 22 1 0 2.983405 1.045793 -0.531005 23 1 0 1.523870 -1.125286 1.062157 24 1 0 1.889569 3.071753 0.536356 25 1 0 2.100296 1.361135 -2.510097 26 1 0 -0.323995 2.588779 1.711788 27 1 0 1.695782 2.085854 2.543636 28 1 0 4.747678 -1.886422 0.721084 29 1 0 3.821042 -3.387045 0.902476 30 1 0 3.449527 -1.979072 1.907876 31 1 0 -0.516467 4.095009 -0.196896 32 1 0 -0.616897 2.754166 -1.325497 33 1 0 -2.498980 -3.258406 0.822183 34 1 0 -4.057912 -0.621009 -0.963322 35 1 0 -2.616838 3.450343 -0.884134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4056737 0.2904474 0.2030903 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1911.9597792744 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.48877057 A.U. after 14 cycles Convg = 0.6612D-08 -V/T = 2.0058 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19800 -19.20044 -19.18225 -19.17977 -19.16569 Alpha occ. eigenvalues -- -19.16280 -19.15529 -19.14345 -19.09069 -19.02222 Alpha occ. eigenvalues -- -14.35210 -10.31846 -10.27121 -10.25845 -10.25656 Alpha occ. eigenvalues -- -10.25252 -10.24321 -10.23527 -10.18156 -6.65904 Alpha occ. eigenvalues -- -4.82249 -4.82218 -4.81852 -1.17770 -1.11776 Alpha occ. eigenvalues -- -1.09920 -1.04889 -1.03467 -1.03242 -1.02313 Alpha occ. eigenvalues -- -1.00972 -0.94546 -0.90893 -0.80014 -0.78421 Alpha occ. eigenvalues -- -0.74469 -0.72489 -0.69731 -0.67043 -0.64145 Alpha occ. eigenvalues -- -0.63265 -0.61448 -0.59273 -0.57553 -0.54505 Alpha occ. eigenvalues -- -0.52944 -0.52100 -0.50952 -0.49533 -0.48056 Alpha occ. eigenvalues -- -0.47426 -0.46964 -0.46162 -0.45219 -0.44848 Alpha occ. eigenvalues -- -0.44735 -0.43441 -0.41875 -0.41514 -0.40957 Alpha occ. eigenvalues -- -0.40695 -0.39600 -0.38488 -0.38375 -0.37031 Alpha occ. eigenvalues -- -0.36503 -0.36010 -0.34993 -0.33418 -0.31254 Alpha occ. eigenvalues -- -0.30476 -0.29360 -0.28438 -0.26622 -0.26467 Alpha occ. eigenvalues -- -0.24384 -0.23520 -0.23052 -0.22265 Alpha virt. eigenvalues -- 0.02787 0.04234 0.05076 0.05931 0.06762 Alpha virt. eigenvalues -- 0.09480 0.10020 0.10455 0.11807 0.12030 Alpha virt. eigenvalues -- 0.12555 0.13512 0.14095 0.15929 0.16073 Alpha virt. eigenvalues -- 0.17465 0.17887 0.18473 0.18970 0.19379 Alpha virt. eigenvalues -- 0.20235 0.20704 0.21611 0.22338 0.23469 Alpha virt. eigenvalues -- 0.24334 0.24679 0.25436 0.26263 0.27372 Alpha virt. eigenvalues -- 0.27683 0.29452 0.30602 0.31469 0.34195 Alpha virt. eigenvalues -- 0.37041 0.39912 0.40680 0.44468 0.45653 Alpha virt. eigenvalues -- 0.50296 0.52074 0.52538 0.53569 0.54013 Alpha virt. eigenvalues -- 0.55993 0.56498 0.58997 0.60067 0.61146 Alpha virt. eigenvalues -- 0.61770 0.62199 0.62942 0.63746 0.64344 Alpha virt. eigenvalues -- 0.64918 0.67031 0.67821 0.68995 0.70895 Alpha virt. eigenvalues -- 0.72893 0.74055 0.74943 0.77314 0.78168 Alpha virt. eigenvalues -- 0.78601 0.79068 0.79748 0.80174 0.81564 Alpha virt. eigenvalues -- 0.83147 0.83177 0.84456 0.86153 0.86550 Alpha virt. eigenvalues -- 0.87727 0.88059 0.89339 0.90164 0.91352 Alpha virt. eigenvalues -- 0.91821 0.92327 0.93552 0.93965 0.94442 Alpha virt. eigenvalues -- 0.95106 0.96230 0.97041 0.97486 0.97852 Alpha virt. eigenvalues -- 0.98539 0.99740 1.01688 1.02640 1.02939 Alpha virt. eigenvalues -- 1.04144 1.05247 1.06312 1.06978 1.07796 Alpha virt. eigenvalues -- 1.09611 1.10573 1.11136 1.12996 1.14993 Alpha virt. eigenvalues -- 1.15489 1.17943 1.18959 1.20575 1.22753 Alpha virt. eigenvalues -- 1.24179 1.24723 1.27453 1.29334 1.30122 Alpha virt. eigenvalues -- 1.30954 1.32204 1.33447 1.34226 1.35855 Alpha virt. eigenvalues -- 1.36982 1.39351 1.40498 1.41077 1.43167 Alpha virt. eigenvalues -- 1.45315 1.46982 1.48341 1.51284 1.52863 Alpha virt. eigenvalues -- 1.56200 1.57398 1.60066 1.60520 1.63075 Alpha virt. eigenvalues -- 1.64818 1.66682 1.67496 1.69927 1.70404 Alpha virt. eigenvalues -- 1.71231 1.72755 1.73372 1.73896 1.75564 Alpha virt. eigenvalues -- 1.77036 1.78192 1.80376 1.81232 1.81562 Alpha virt. eigenvalues -- 1.83266 1.84261 1.85725 1.86813 1.87685 Alpha virt. eigenvalues -- 1.88186 1.89433 1.91308 1.91781 1.92034 Alpha virt. eigenvalues -- 1.93642 1.94907 1.97211 1.97577 2.00412 Alpha virt. eigenvalues -- 2.02521 2.03663 2.04288 2.05777 2.06507 Alpha virt. eigenvalues -- 2.07556 2.08717 2.11909 2.12954 2.14293 Alpha virt. eigenvalues -- 2.16728 2.17734 2.20595 2.22244 2.22528 Alpha virt. eigenvalues -- 2.22958 2.24884 2.26530 2.27018 2.29304 Alpha virt. eigenvalues -- 2.32444 2.33693 2.35695 2.37125 2.39571 Alpha virt. eigenvalues -- 2.41153 2.43462 2.44112 2.46400 2.46687 Alpha virt. eigenvalues -- 2.49062 2.50266 2.53478 2.55314 2.56046 Alpha virt. eigenvalues -- 2.60130 2.64281 2.66980 2.68174 2.69821 Alpha virt. eigenvalues -- 2.71037 2.73358 2.75152 2.76475 2.80671 Alpha virt. eigenvalues -- 2.82111 2.83221 2.86641 2.91423 2.92236 Alpha virt. eigenvalues -- 2.93074 2.94833 2.96515 3.00905 3.04144 Alpha virt. eigenvalues -- 3.04682 3.08875 3.26941 3.44563 3.72736 Alpha virt. eigenvalues -- 3.76010 3.79107 3.80898 3.92154 3.98217 Alpha virt. eigenvalues -- 4.03372 4.05671 4.08841 4.18560 4.21126 Alpha virt. eigenvalues -- 4.29376 4.33296 4.41608 4.49784 4.63291 Alpha virt. eigenvalues -- 4.69224 4.75146 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.030247 2 C 0.357015 3 C 0.116143 4 N -0.549591 5 O -0.473274 6 O -0.397976 7 C 0.113065 8 O -0.638970 9 C 0.570842 10 C 0.108095 11 P 0.793166 12 O -0.630318 13 C -0.523935 14 O -0.528964 15 C -0.064977 16 O -0.485622 17 O -0.518081 18 O -0.588501 19 O -0.604040 20 H 0.166612 21 H 0.147024 22 H 0.155155 23 H 0.336024 24 H 0.134619 25 H 0.406357 26 H 0.149010 27 H 0.399242 28 H 0.191775 29 H 0.183556 30 H 0.142443 31 H 0.124847 32 H 0.147827 33 H 0.449124 34 H 0.451592 35 H 0.390963 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136366 2 C 0.504039 3 C 0.271298 4 N -0.213566 5 O -0.473274 6 O -0.397976 7 C 0.247684 8 O -0.232613 9 C 0.570842 10 C 0.257105 11 P 0.793166 12 O -0.231076 13 C -0.006162 14 O -0.528964 15 C 0.207696 16 O -0.036499 17 O -0.066488 18 O -0.588501 19 O -0.213077 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5524.4568 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6272 Y= 1.9756 Z= -0.9460 Tot= 2.2784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.190413619 RMS 0.029190046 Step number 1 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00391 0.00470 0.01221 0.01298 Eigenvalues --- 0.01344 0.01374 0.01517 0.01654 0.02137 Eigenvalues --- 0.02190 0.02413 0.02852 0.02960 0.03130 Eigenvalues --- 0.04143 0.04323 0.04502 0.04708 0.04759 Eigenvalues --- 0.04880 0.05202 0.05357 0.05479 0.05488 Eigenvalues --- 0.05540 0.05940 0.06127 0.06588 0.06728 Eigenvalues --- 0.07473 0.07532 0.07596 0.07866 0.09357 Eigenvalues --- 0.10210 0.11515 0.11647 0.12816 0.13853 Eigenvalues --- 0.14661 0.14962 0.15919 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17120 0.17242 0.18635 Eigenvalues --- 0.19804 0.20481 0.21968 0.22013 0.22633 Eigenvalues --- 0.22705 0.24985 0.25000 0.25000 0.25373 Eigenvalues --- 0.25859 0.26580 0.27064 0.27362 0.34065 Eigenvalues --- 0.34142 0.34265 0.34408 0.34479 0.34493 Eigenvalues --- 0.34602 0.34650 0.34707 0.34913 0.37462 Eigenvalues --- 0.38517 0.39151 0.41023 0.41527 0.41858 Eigenvalues --- 0.45151 0.51202 0.51207 0.51418 0.55989 Eigenvalues --- 0.61163 0.66050 0.76772 0.76921 0.89635 Eigenvalues --- 0.92944 0.99076 0.99770 1.009251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.749D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.108D-01. Angle between NR and scaled steps= 58.70 degrees. Angle between quadratic step and forces= 15.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05494980 RMS(Int)= 0.00091381 Iteration 2 RMS(Cart)= 0.00243821 RMS(Int)= 0.00019000 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00018996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95064 -0.00925 0.00000 -0.01062 -0.01061 2.94004 R2 2.96293 -0.00696 0.00000 -0.00764 -0.00764 2.95529 R3 2.65101 0.03208 0.00000 0.03020 0.03020 2.68121 R4 2.07220 -0.00012 0.00000 -0.00013 -0.00013 2.07208 R5 2.73111 -0.02196 0.00000 -0.02236 -0.02236 2.70875 R6 2.54263 0.04861 0.00000 0.04153 0.04153 2.58416 R7 2.07090 0.00293 0.00000 0.00307 0.00307 2.07398 R8 2.94078 -0.01971 0.00000 -0.02191 -0.02192 2.91885 R9 2.69529 0.00682 0.00000 0.00665 0.00665 2.70194 R10 2.06886 0.00180 0.00000 0.00189 0.00189 2.07075 R11 2.46451 0.06866 0.00000 0.05401 0.05401 2.51852 R12 1.76732 0.08807 0.00000 0.07205 0.07205 1.83937 R13 2.71513 -0.00981 0.00000 -0.00999 -0.00999 2.70514 R14 2.76802 0.15328 0.00000 0.10170 0.10170 2.86972 R15 2.93604 -0.00852 0.00000 -0.00961 -0.00962 2.92642 R16 2.70187 0.00071 0.00000 0.00069 0.00069 2.70256 R17 2.06530 0.00467 0.00000 0.00489 0.00489 2.07019 R18 1.85161 -0.00928 0.00000 -0.00825 -0.00825 1.84336 R19 2.72724 0.05195 0.00000 0.05183 0.05183 2.77907 R20 2.31605 0.02475 0.00000 0.01607 0.01607 2.33212 R21 2.93556 -0.01412 0.00000 -0.01597 -0.01597 2.91959 R22 2.06647 0.00223 0.00000 0.00234 0.00234 2.06881 R23 2.71971 0.19041 0.00000 0.11754 0.11754 2.83725 R24 2.72711 0.17840 0.00000 0.11140 0.11140 2.83851 R25 2.72431 0.07633 0.00000 0.04745 0.04745 2.77177 R26 1.85366 -0.01066 0.00000 -0.00949 -0.00949 1.84417 R27 2.06505 0.00040 0.00000 0.00041 0.00041 2.06547 R28 2.06248 0.00164 0.00000 0.00171 0.00171 2.06419 R29 2.06325 0.00487 0.00000 0.00508 0.00508 2.06834 R30 2.69104 0.00433 0.00000 0.00420 0.00420 2.69525 R31 2.06152 0.00714 0.00000 0.00745 0.00745 2.06898 R32 2.05816 0.00573 0.00000 0.00597 0.00597 2.06413 R33 1.66320 0.11481 0.00000 0.08320 0.08320 1.74640 R34 1.66404 0.11273 0.00000 0.08178 0.08178 1.74582 R35 1.85372 -0.01154 0.00000 -0.01028 -0.01028 1.84344 A1 1.94311 -0.00639 0.00000 -0.00699 -0.00697 1.93614 A2 1.98333 -0.00419 0.00000 -0.00560 -0.00558 1.97775 A3 1.84361 0.00383 0.00000 0.00435 0.00434 1.84795 A4 1.90084 0.01107 0.00000 0.01356 0.01356 1.91440 A5 1.88761 -0.00283 0.00000 -0.00381 -0.00381 1.88380 A6 1.90215 -0.00183 0.00000 -0.00196 -0.00196 1.90019 A7 1.94508 0.00792 0.00000 0.00872 0.00870 1.95378 A8 2.00422 -0.02110 0.00000 -0.02671 -0.02669 1.97753 A9 1.84663 0.00259 0.00000 0.00375 0.00379 1.85042 A10 1.89200 0.00406 0.00000 0.00475 0.00474 1.89674 A11 1.91229 -0.00251 0.00000 -0.00238 -0.00244 1.90985 A12 1.86002 0.00949 0.00000 0.01259 0.01259 1.87262 A13 1.98458 -0.00002 0.00000 -0.00032 -0.00034 1.98425 A14 1.93812 0.00266 0.00000 0.00333 0.00331 1.94142 A15 1.92973 -0.00354 0.00000 -0.00511 -0.00513 1.92460 A16 1.91019 -0.00733 0.00000 -0.00978 -0.00978 1.90041 A17 1.88594 0.00019 0.00000 -0.00018 -0.00017 1.88577 A18 1.80621 0.00870 0.00000 0.01311 0.01312 1.81933 A19 2.21737 -0.01543 0.00000 -0.01857 -0.01857 2.19880 A20 2.03019 0.00411 0.00000 0.00461 0.00461 2.03481 A21 2.03150 0.01127 0.00000 0.01390 0.01390 2.04540 A22 2.06180 -0.00986 0.00000 -0.01313 -0.01312 2.04868 A23 2.23471 0.02268 0.00000 0.02635 0.02635 2.26106 A24 1.95318 0.00017 0.00000 0.00024 0.00022 1.95340 A25 1.89901 -0.00763 0.00000 -0.01070 -0.01069 1.88831 A26 1.92962 -0.00287 0.00000 -0.00438 -0.00437 1.92526 A27 1.90439 0.00299 0.00000 0.00394 0.00392 1.90831 A28 1.92034 0.00170 0.00000 0.00245 0.00244 1.92278 A29 1.85437 0.00590 0.00000 0.00884 0.00879 1.86316 A30 1.84224 0.00378 0.00000 0.00491 0.00491 1.84715 A31 2.11397 -0.01941 0.00000 -0.02255 -0.02255 2.09142 A32 2.13348 -0.00061 0.00000 -0.00071 -0.00071 2.13278 A33 2.03502 0.02000 0.00000 0.02323 0.02323 2.05825 A34 1.87394 0.00425 0.00000 0.00573 0.00574 1.87968 A35 1.97315 0.00487 0.00000 0.00568 0.00570 1.97885 A36 1.83790 -0.00545 0.00000 -0.00720 -0.00722 1.83068 A37 2.04266 -0.01058 0.00000 -0.01328 -0.01327 2.02939 A38 1.88545 0.00193 0.00000 0.00234 0.00237 1.88782 A39 1.83806 0.00514 0.00000 0.00687 0.00687 1.84493 A40 1.94111 -0.02762 0.00000 -0.03650 -0.03749 1.90362 A41 1.92898 -0.02467 0.00000 -0.03267 -0.03372 1.89526 A42 1.93899 0.01793 0.00000 0.02407 0.02448 1.96347 A43 1.90738 -0.00945 0.00000 -0.01430 -0.01570 1.89168 A44 1.86964 0.02111 0.00000 0.02868 0.02881 1.89846 A45 1.87554 0.02553 0.00000 0.03447 0.03457 1.91011 A46 1.84843 0.00433 0.00000 0.00562 0.00562 1.85405 A47 1.90654 -0.00304 0.00000 -0.00408 -0.00408 1.90246 A48 1.92955 -0.00061 0.00000 -0.00086 -0.00087 1.92868 A49 1.96596 0.00668 0.00000 0.00887 0.00886 1.97483 A50 1.89421 -0.00134 0.00000 -0.00213 -0.00214 1.89207 A51 1.87555 -0.00069 0.00000 -0.00077 -0.00076 1.87478 A52 1.89003 -0.00124 0.00000 -0.00136 -0.00137 1.88867 A53 1.93118 -0.01448 0.00000 -0.01738 -0.01739 1.91379 A54 1.93297 -0.00434 0.00000 -0.00685 -0.00685 1.92612 A55 1.96022 -0.00319 0.00000 -0.00486 -0.00481 1.95541 A56 1.90411 0.00915 0.00000 0.01159 0.01147 1.91558 A57 1.86042 0.01337 0.00000 0.01785 0.01779 1.87821 A58 1.87218 0.00095 0.00000 0.00158 0.00145 1.87364 A59 2.09107 -0.00115 0.00000 -0.00149 -0.00149 2.08958 A60 2.10251 -0.00692 0.00000 -0.00898 -0.00898 2.09354 A61 1.83467 0.00461 0.00000 0.00599 0.00599 1.84066 D1 -0.78017 -0.00789 0.00000 -0.01106 -0.01108 -0.79125 D2 -2.93996 -0.00336 0.00000 -0.00375 -0.00375 -2.94371 D3 1.29713 -0.00505 0.00000 -0.00693 -0.00693 1.29019 D4 1.37383 -0.00135 0.00000 -0.00274 -0.00275 1.37108 D5 -0.78597 0.00318 0.00000 0.00457 0.00458 -0.78138 D6 -2.83206 0.00149 0.00000 0.00139 0.00140 -2.83066 D7 -2.82509 -0.00345 0.00000 -0.00546 -0.00548 -2.83057 D8 1.29830 0.00108 0.00000 0.00185 0.00186 1.30015 D9 -0.74780 -0.00062 0.00000 -0.00133 -0.00133 -0.74913 D10 0.74452 -0.00026 0.00000 0.00057 0.00054 0.74506 D11 -1.41893 0.00741 0.00000 0.01120 0.01119 -1.40774 D12 2.86959 -0.00268 0.00000 -0.00373 -0.00374 2.86585 D13 -1.45580 0.00154 0.00000 0.00277 0.00277 -1.45303 D14 2.66394 0.00922 0.00000 0.01341 0.01342 2.67735 D15 0.66927 -0.00087 0.00000 -0.00152 -0.00151 0.66776 D16 2.76253 -0.00084 0.00000 -0.00028 -0.00028 2.76225 D17 0.59908 0.00684 0.00000 0.01036 0.01037 0.60944 D18 -1.39559 -0.00325 0.00000 -0.00457 -0.00456 -1.40015 D19 2.61198 0.00062 0.00000 0.00009 0.00009 2.61207 D20 -0.63114 0.00077 0.00000 0.00031 0.00032 -0.63082 D21 -1.49431 -0.00223 0.00000 -0.00264 -0.00264 -1.49696 D22 1.54575 -0.00209 0.00000 -0.00241 -0.00242 1.54333 D23 0.56138 -0.00037 0.00000 -0.00060 -0.00060 0.56078 D24 -2.68174 -0.00022 0.00000 -0.00038 -0.00038 -2.68212 D25 1.01941 0.00516 0.00000 0.00681 0.00684 1.02624 D26 -3.04167 -0.01340 0.00000 -0.01788 -0.01789 -3.05955 D27 -1.01832 -0.00119 0.00000 -0.00152 -0.00152 -1.01984 D28 -3.05319 0.00076 0.00000 0.00014 0.00020 -3.05299 D29 1.04225 0.00255 0.00000 0.00442 0.00443 1.04668 D30 -1.01472 -0.00165 0.00000 -0.00194 -0.00200 -1.01672 D31 -0.84467 0.00173 0.00000 0.00247 0.00246 -0.84221 D32 1.26106 0.00047 0.00000 0.00039 0.00038 1.26144 D33 -2.99196 0.00150 0.00000 0.00231 0.00231 -2.98964 D34 1.33383 -0.00051 0.00000 -0.00102 -0.00102 1.33281 D35 -2.84363 -0.00177 0.00000 -0.00310 -0.00310 -2.84673 D36 -0.81346 -0.00074 0.00000 -0.00118 -0.00117 -0.81462 D37 -2.99387 0.00615 0.00000 0.00939 0.00938 -2.98449 D38 -0.88814 0.00489 0.00000 0.00731 0.00731 -0.88084 D39 1.14202 0.00592 0.00000 0.00922 0.00924 1.15126 D40 -1.02574 -0.00223 0.00000 -0.00336 -0.00338 -1.02913 D41 3.05220 0.00128 0.00000 0.00188 0.00186 3.05406 D42 1.04497 -0.00015 0.00000 -0.00029 -0.00024 1.04473 D43 2.68686 0.00760 0.00000 0.01187 0.01187 2.69873 D44 -0.41268 0.00757 0.00000 0.01193 0.01192 -0.40077 D45 -0.35314 0.00782 0.00000 0.01211 0.01212 -0.34102 D46 2.83051 0.00779 0.00000 0.01217 0.01217 2.84268 D47 -1.08464 0.00103 0.00000 0.00100 0.00099 -1.08365 D48 1.19467 -0.00581 0.00000 -0.00759 -0.00756 1.18712 D49 -3.09085 -0.00049 0.00000 -0.00084 -0.00084 -3.09169 D50 3.08710 -0.02656 0.00000 -0.03703 -0.03620 3.05091 D51 0.96522 0.02107 0.00000 0.02827 0.02746 0.99268 D52 -1.11516 -0.00634 0.00000 -0.00909 -0.00911 -1.12427 D53 0.94816 0.00115 0.00000 0.00150 0.00150 0.94967 D54 -1.29169 -0.00089 0.00000 -0.00083 -0.00082 -1.29251 D55 2.92245 -0.00216 0.00000 -0.00290 -0.00290 2.91955 D56 -1.15443 0.00860 0.00000 0.01212 0.01213 -1.14231 D57 2.88890 0.00656 0.00000 0.00979 0.00980 2.89870 D58 0.81986 0.00529 0.00000 0.00772 0.00772 0.82758 D59 3.10070 -0.00120 0.00000 -0.00219 -0.00220 3.09850 D60 0.86085 -0.00324 0.00000 -0.00452 -0.00452 0.85632 D61 -1.20820 -0.00451 0.00000 -0.00660 -0.00660 -1.21480 D62 3.13677 0.00014 0.00000 0.00034 0.00033 3.13711 D63 -1.01090 -0.00256 0.00000 -0.00361 -0.00364 -1.01454 D64 1.05887 0.00426 0.00000 0.00623 0.00627 1.06514 D65 -2.05482 -0.00126 0.00000 -0.00179 -0.00178 -2.05661 D66 2.14509 0.00267 0.00000 0.00390 0.00391 2.14900 D67 0.02794 0.00007 0.00000 0.00012 0.00012 0.02806 D68 1.04699 -0.00164 0.00000 -0.00233 -0.00233 1.04467 D69 -1.03628 0.00228 0.00000 0.00337 0.00336 -1.03292 D70 3.12975 -0.00032 0.00000 -0.00041 -0.00042 3.12933 D71 0.87893 0.00162 0.00000 0.00251 0.00251 0.88144 D72 2.99268 0.00056 0.00000 0.00091 0.00094 2.99362 D73 -1.19771 -0.00338 0.00000 -0.00509 -0.00509 -1.20280 D74 3.07018 0.00284 0.00000 0.00422 0.00420 3.07439 D75 -1.09925 0.00178 0.00000 0.00261 0.00264 -1.09662 D76 0.99354 -0.00216 0.00000 -0.00339 -0.00340 0.99015 D77 -1.11863 0.00268 0.00000 0.00423 0.00421 -1.11443 D78 0.99511 0.00162 0.00000 0.00263 0.00264 0.99775 D79 3.08791 -0.00232 0.00000 -0.00337 -0.00340 3.08451 D80 1.17630 0.02657 0.00000 0.03617 0.03561 1.21191 D81 -2.97246 -0.02913 0.00000 -0.03876 -0.03835 -3.01080 D82 -0.94559 0.00749 0.00000 0.00999 0.01015 -0.93544 D83 -2.79546 -0.02492 0.00000 -0.03331 -0.03280 -2.82826 D84 1.34603 0.03221 0.00000 0.04345 0.04310 1.38913 D85 -0.67707 -0.00162 0.00000 -0.00163 -0.00179 -0.67886 D86 -3.00865 -0.00183 0.00000 -0.00281 -0.00280 -3.01145 D87 1.14378 0.00687 0.00000 0.00928 0.00942 1.15320 D88 -0.87257 -0.00581 0.00000 -0.00770 -0.00785 -0.88043 Item Value Threshold Converged? Maximum Force 0.190414 0.002500 NO RMS Force 0.029190 0.001667 NO Maximum Displacement 0.276517 0.010000 NO RMS Displacement 0.055974 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555800 0.000000 3 C 1.563872 2.569970 0.000000 4 N 1.418837 2.486176 2.440039 0.000000 5 O 2.478288 1.433410 2.862581 3.133166 0.000000 6 O 2.444149 1.367478 3.789454 2.831705 2.275951 7 C 2.602394 2.932545 1.544591 3.229516 2.407309 8 O 2.471804 3.196222 1.429806 3.646491 3.636711 9 C 2.451792 3.715277 3.246958 1.332745 4.463344 10 C 2.990561 2.447696 2.563185 3.813486 1.431499 11 P 3.930395 2.611641 5.171083 4.304229 3.070299 12 O 3.094095 3.535640 2.410470 3.070155 2.861833 13 C 3.740368 4.902984 4.286071 2.426684 5.382805 14 O 2.859293 4.195548 3.640388 2.247682 5.195086 15 C 3.793386 3.096831 3.282275 4.934334 2.488251 16 O 4.820279 3.794620 6.240105 4.875267 4.393552 17 O 4.488693 3.118416 5.583846 5.220115 3.699763 18 O 4.640424 3.228013 5.637529 4.922555 2.995234 19 O 4.635860 3.511079 4.492203 5.725585 2.829768 20 H 1.096496 2.134566 2.168873 2.054719 3.356945 21 H 2.137181 1.097501 2.869992 3.359379 2.074998 22 H 2.198621 3.505649 1.095792 2.558999 3.805602 23 H 2.048568 2.625368 2.919920 0.973350 2.885402 24 H 3.540303 3.922521 2.181853 4.202087 3.360938 25 H 2.591022 3.539981 1.938291 3.689295 4.274420 26 H 3.933515 3.325059 3.482371 4.529621 2.013239 27 H 3.947792 4.123890 3.248965 3.953100 3.150490 28 H 4.249217 5.577432 4.457064 3.117354 6.017847 29 H 4.493325 5.550068 5.242408 3.163485 6.135168 30 H 3.929440 4.882558 4.391995 2.568395 5.082262 31 H 4.597496 4.111284 3.763446 5.696115 3.415814 32 H 3.466703 2.933531 3.011887 4.782297 2.856443 33 H 5.047088 4.161474 6.478225 4.843658 4.643087 34 H 5.360072 3.931357 6.378702 6.095473 4.311634 35 H 5.224863 4.152171 5.034869 6.424773 3.694344 6 7 8 9 10 6 O 0.000000 7 C 4.172887 0.000000 8 O 4.470301 2.420700 0.000000 9 C 3.913048 4.245073 4.314965 0.000000 10 C 3.602139 1.548593 3.108492 5.057248 0.000000 11 P 1.518590 5.336928 5.723614 5.351386 4.414079 12 O 4.491697 1.430133 3.635253 3.971849 2.431089 13 C 5.015496 4.994919 5.480550 1.470619 5.925435 14 O 4.386581 4.925835 4.362034 1.234106 5.744730 15 C 4.262118 2.627429 3.126956 6.129985 1.544979 16 O 2.459704 6.556991 6.869148 5.667240 5.793103 17 O 2.452900 5.836002 5.768586 6.250843 4.784811 18 O 2.482371 5.392468 6.305181 6.090056 4.255457 19 O 4.334964 3.846977 4.389537 6.996408 2.429674 20 H 2.779586 3.491584 2.537279 2.623043 3.856201 21 H 1.991673 3.341621 2.973877 4.468327 2.710222 22 H 4.588674 2.152953 2.003971 2.945890 3.488353 23 H 2.813689 3.251575 4.246510 1.977184 3.678040 24 H 5.213151 1.095497 2.584400 5.080911 2.183580 25 H 4.659608 3.251312 0.975465 4.107663 3.969865 26 H 4.286794 2.157234 4.104991 5.773425 1.094765 27 H 5.039327 1.943650 4.332826 4.890819 2.544906 28 H 5.877911 5.197367 5.555459 2.098609 6.342429 29 H 5.423488 6.005986 6.383537 2.116909 6.828250 30 H 4.989564 4.760288 5.728199 2.150875 5.618379 31 H 5.322618 2.915412 3.461211 6.830124 2.182341 32 H 4.138795 2.895214 2.477313 5.875372 2.201460 33 H 2.815254 6.741062 7.265573 5.555428 6.073365 34 H 3.300692 6.507584 6.512894 7.152118 5.323335 35 H 4.963177 4.537245 4.665341 7.649741 3.252670 11 12 13 14 15 11 P 0.000000 12 O 5.658142 0.000000 13 C 6.358940 4.319289 0.000000 14 O 5.806722 4.917902 2.320745 0.000000 15 C 4.845192 3.833065 7.173684 6.593661 0.000000 16 O 1.501406 6.705483 6.542504 6.046998 6.320837 17 O 1.502074 6.468422 7.433250 6.493880 4.729416 18 O 1.466755 5.555053 6.909152 6.759671 4.786971 19 O 4.449794 4.853727 8.056105 7.483748 1.426263 20 H 4.197780 4.119702 4.071759 2.527696 4.348255 21 H 2.873521 4.266627 5.772863 4.710337 2.762660 22 H 6.043791 2.561436 3.776875 3.295696 4.282314 23 H 4.137796 2.767423 2.567250 3.081916 4.986295 24 H 6.332900 2.036785 5.755228 5.673577 2.814790 25 H 5.962440 4.312347 5.348526 3.885522 3.988436 26 H 4.898661 2.566962 6.453928 6.589433 2.121609 27 H 6.032424 0.975893 5.130611 5.876366 3.917421 28 H 7.285817 4.530369 1.092998 2.628115 7.545398 29 H 6.655238 5.338639 1.092320 2.646457 8.060209 30 H 6.245267 3.828642 1.094517 3.246743 7.000711 31 H 5.925877 4.110444 7.793779 7.294531 1.094856 32 H 4.832464 4.245905 7.062488 6.142303 1.092291 33 H 2.117596 6.693020 6.244553 6.044391 6.789233 34 H 2.120224 7.148835 8.304403 7.416276 5.137262 35 H 5.006265 5.667308 8.788185 8.019058 1.930722 16 17 18 19 20 16 O 0.000000 17 O 2.435788 0.000000 18 O 2.413100 2.423679 0.000000 19 O 5.946806 4.131970 4.177714 0.000000 20 H 4.943454 4.518859 5.173751 5.147913 0.000000 21 H 4.134793 2.808928 3.617390 3.090370 2.292550 22 H 6.982267 6.553299 6.533030 5.545228 2.642801 23 H 4.698756 5.250167 4.499678 5.665081 2.886747 24 H 7.602319 6.708382 6.338679 4.152954 4.295052 25 H 6.966540 5.965489 6.733792 5.155553 2.262155 26 H 6.258610 5.369348 4.408937 2.655981 4.874480 27 H 7.131806 6.843910 5.695644 4.820199 4.995327 28 H 7.557651 8.280459 7.832585 8.563391 4.523312 29 H 6.591927 7.771064 7.278933 8.854016 4.683901 30 H 6.485891 7.439065 6.567294 7.826697 4.512660 31 H 7.404073 5.793521 5.779307 2.070876 5.156177 32 H 6.252503 4.531847 5.091890 2.042092 3.764040 33 H 0.924153 3.296305 2.676336 6.483459 5.268751 34 H 2.863028 0.923849 2.615401 4.304750 5.419402 35 H 6.475859 4.409220 4.860842 0.975508 5.581459 21 22 23 24 25 21 H 0.000000 22 H 3.889747 0.000000 23 H 3.661151 3.106050 0.000000 24 H 4.151469 2.529040 4.275067 0.000000 25 H 3.275096 2.207032 4.455925 3.475268 0.000000 26 H 3.679478 4.271823 4.192009 2.556504 4.999767 27 H 4.819695 3.464985 3.515492 2.258538 5.104154 28 H 6.370393 3.706868 3.371474 5.786160 5.377800 29 H 6.413242 4.786525 3.275132 6.810031 6.166642 30 H 5.861544 3.976918 2.295783 5.537148 5.777668 31 H 3.799603 4.619232 5.746171 2.677780 4.380783 32 H 2.302003 4.025439 5.039610 3.106685 3.209793 33 H 4.693326 7.131344 4.539896 7.815789 7.374403 34 H 3.579997 7.379643 6.065659 7.334286 6.756579 35 H 3.511213 6.084127 6.462709 4.719643 5.368869 26 27 28 29 30 26 H 0.000000 27 H 2.255396 0.000000 28 H 6.872826 5.343213 0.000000 29 H 7.360443 6.122717 1.772519 0.000000 30 H 5.977719 4.507833 1.763174 1.771571 0.000000 31 H 2.435073 4.047481 8.047454 8.745470 7.592230 32 H 3.055198 4.545976 7.403311 7.914918 7.057570 33 H 6.455286 7.098587 7.302616 6.209583 6.108561 34 H 5.793857 7.436929 9.165114 8.633491 8.261439 35 H 3.549308 5.667438 9.262709 9.580908 8.634852 31 32 33 34 35 31 H 0.000000 32 H 1.762135 0.000000 33 H 7.850848 6.801735 0.000000 34 H 6.152339 5.019734 3.706935 0.000000 35 H 2.321345 2.188341 7.099684 4.489069 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151668 -0.201703 -0.662985 2 6 0 -0.354813 0.037986 -0.357080 3 6 0 1.956867 1.136856 -0.588092 4 7 0 1.750389 -1.167811 0.186289 5 8 0 -0.541522 0.882643 0.785881 6 8 0 -1.058837 -1.118729 -0.166404 7 6 0 1.568511 2.028356 0.611979 8 8 0 1.815261 1.894463 -1.792387 9 6 0 2.758812 -1.977002 -0.136977 10 6 0 0.033770 2.192560 0.737465 11 15 0 -2.548890 -1.319822 0.046720 12 8 0 2.078806 1.421840 1.802364 13 6 0 3.637283 -2.507813 0.916233 14 8 0 3.017090 -2.270609 -1.307492 15 6 0 -0.641555 3.120917 -0.296484 16 8 0 -2.845413 -2.791271 0.080369 17 8 0 -3.284688 -0.714695 -1.114594 18 8 0 -3.024141 -0.713848 1.295040 19 8 0 -2.055262 3.099770 -0.108840 20 1 0 1.193921 -0.563716 -1.697135 21 1 0 -0.769913 0.529769 -1.246097 22 1 0 3.031172 0.930606 -0.524145 23 1 0 1.447295 -1.182391 1.111131 24 1 0 2.047695 3.009849 0.527314 25 1 0 2.146847 1.320786 -2.508261 26 1 0 -0.183565 2.631632 1.716491 27 1 0 1.821851 2.008180 2.538942 28 1 0 4.655767 -2.150654 0.743686 29 1 0 3.646097 -3.599846 0.892784 30 1 0 3.344441 -2.189590 1.921690 31 1 0 -0.269305 4.144956 -0.189310 32 1 0 -0.439640 2.806661 -1.322921 33 1 0 -2.555511 -3.300900 0.794717 34 1 0 -4.185417 -0.523084 -1.040634 35 1 0 -2.424713 3.602282 -0.858909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3937455 0.2881319 0.1996167 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1891.9981765458 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.57503863 A.U. after 13 cycles Convg = 0.8139D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.095899659 RMS 0.015070302 Step number 2 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00392 0.00471 0.01222 0.01298 Eigenvalues --- 0.01344 0.01374 0.01517 0.01654 0.02128 Eigenvalues --- 0.02194 0.02413 0.02875 0.02960 0.03151 Eigenvalues --- 0.04185 0.04339 0.04522 0.04757 0.04815 Eigenvalues --- 0.04994 0.05203 0.05385 0.05489 0.05540 Eigenvalues --- 0.05564 0.05901 0.06177 0.06627 0.06695 Eigenvalues --- 0.07440 0.07477 0.07559 0.07889 0.09304 Eigenvalues --- 0.10179 0.11463 0.11495 0.13620 0.13778 Eigenvalues --- 0.14594 0.14808 0.15563 0.15916 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.17059 0.17229 0.18602 Eigenvalues --- 0.19821 0.20413 0.21961 0.21990 0.22418 Eigenvalues --- 0.22472 0.24872 0.24988 0.25294 0.25349 Eigenvalues --- 0.25854 0.26616 0.27075 0.27379 0.34065 Eigenvalues --- 0.34144 0.34265 0.34408 0.34479 0.34493 Eigenvalues --- 0.34608 0.34650 0.34710 0.34917 0.37364 Eigenvalues --- 0.38497 0.39366 0.41023 0.41528 0.41864 Eigenvalues --- 0.45192 0.51199 0.51206 0.51418 0.55981 Eigenvalues --- 0.62128 0.66118 0.76825 0.78001 0.81594 Eigenvalues --- 0.93125 0.93794 1.00023 1.006591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.10416 -1.10416 Cosine: 0.981 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.07896993 RMS(Int)= 0.00147745 Iteration 2 RMS(Cart)= 0.00246671 RMS(Int)= 0.00039636 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00039635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039635 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94004 -0.00678 -0.00344 -0.00915 -0.01276 2.92728 R2 2.95529 -0.00517 -0.00248 -0.00511 -0.00769 2.94760 R3 2.68121 0.01820 0.00980 0.00212 0.01192 2.69313 R4 2.07208 -0.00033 -0.00004 -0.00048 -0.00052 2.07156 R5 2.70875 -0.01657 -0.00726 -0.00971 -0.01693 2.69182 R6 2.58416 0.02600 0.01348 0.00087 0.01434 2.59850 R7 2.07398 0.00138 0.00100 -0.00026 0.00074 2.07471 R8 2.91885 -0.01250 -0.00711 -0.00247 -0.00960 2.90926 R9 2.70194 0.00415 0.00216 0.00091 0.00306 2.70501 R10 2.07075 0.00107 0.00061 0.00024 0.00085 2.07160 R11 2.51852 0.03351 0.01753 -0.00192 0.01560 2.53413 R12 1.83937 0.03894 0.02338 -0.00678 0.01660 1.85596 R13 2.70514 -0.00584 -0.00324 -0.00047 -0.00363 2.70151 R14 2.86972 0.07756 0.03300 -0.00117 0.03184 2.90156 R15 2.92642 -0.00534 -0.00312 0.00236 -0.00059 2.92583 R16 2.70256 0.00055 0.00022 0.00028 0.00051 2.70307 R17 2.07019 0.00299 0.00159 0.00100 0.00258 2.07277 R18 1.84336 -0.00520 -0.00268 -0.00047 -0.00315 1.84022 R19 2.77907 0.02969 0.01682 0.00425 0.02107 2.80014 R20 2.33212 0.00283 0.00522 -0.00663 -0.00142 2.33071 R21 2.91959 -0.00925 -0.00518 -0.00427 -0.00946 2.91013 R22 2.06881 0.00153 0.00076 0.00066 0.00142 2.07022 R23 2.83725 0.09590 0.03814 -0.00152 0.03662 2.87387 R24 2.83851 0.09099 0.03615 -0.00075 0.03540 2.87391 R25 2.77177 0.02840 0.01540 -0.00684 0.00856 2.78032 R26 1.84417 -0.00608 -0.00308 -0.00066 -0.00374 1.84043 R27 2.06547 0.00041 0.00013 0.00036 0.00049 2.06596 R28 2.06419 0.00112 0.00056 0.00048 0.00103 2.06522 R29 2.06834 0.00214 0.00165 -0.00070 0.00095 2.06929 R30 2.69525 0.00163 0.00136 -0.00091 0.00046 2.69570 R31 2.06898 0.00446 0.00242 0.00134 0.00376 2.07274 R32 2.06413 0.00314 0.00194 0.00029 0.00223 2.06636 R33 1.74640 0.04760 0.02700 -0.00950 0.01750 1.76389 R34 1.74582 0.04725 0.02654 -0.00894 0.01760 1.76343 R35 1.84344 -0.00652 -0.00333 -0.00065 -0.00398 1.83946 A1 1.93614 -0.00500 -0.00226 -0.01137 -0.01427 1.92187 A2 1.97775 -0.00295 -0.00181 -0.00684 -0.00851 1.96924 A3 1.84795 0.00316 0.00141 0.01208 0.01377 1.86172 A4 1.91440 0.00818 0.00440 0.00440 0.00903 1.92343 A5 1.88380 -0.00180 -0.00124 0.00692 0.00582 1.88962 A6 1.90019 -0.00182 -0.00064 -0.00423 -0.00502 1.89517 A7 1.95378 0.00682 0.00282 -0.00942 -0.00775 1.94603 A8 1.97753 -0.01522 -0.00866 -0.01877 -0.02730 1.95024 A9 1.85042 0.00296 0.00123 0.02055 0.02193 1.87235 A10 1.89674 0.00062 0.00154 -0.01194 -0.01073 1.88601 A11 1.90985 -0.00143 -0.00079 0.01084 0.01026 1.92011 A12 1.87262 0.00662 0.00409 0.01160 0.01584 1.88846 A13 1.98425 -0.00037 -0.00011 -0.01353 -0.01424 1.97001 A14 1.94142 0.00148 0.00107 0.00094 0.00192 1.94334 A15 1.92460 -0.00287 -0.00166 -0.01127 -0.01299 1.91161 A16 1.90041 -0.00537 -0.00317 -0.00945 -0.01264 1.88777 A17 1.88577 0.00023 -0.00005 -0.00066 -0.00062 1.88515 A18 1.81933 0.00751 0.00426 0.03834 0.04259 1.86192 A19 2.19880 -0.01249 -0.00603 -0.01244 -0.01847 2.18033 A20 2.03481 0.00373 0.00150 0.00384 0.00534 2.04015 A21 2.04540 0.00872 0.00451 0.00873 0.01324 2.05865 A22 2.04868 -0.00819 -0.00426 -0.01468 -0.01918 2.02950 A23 2.26106 0.00390 0.00855 -0.01959 -0.01104 2.25002 A24 1.95340 0.00033 0.00007 0.00128 0.00095 1.95435 A25 1.88831 -0.00639 -0.00347 -0.01407 -0.01736 1.87096 A26 1.92526 -0.00234 -0.00142 -0.01142 -0.01267 1.91258 A27 1.90831 0.00235 0.00127 0.00513 0.00642 1.91473 A28 1.92278 0.00114 0.00079 -0.00210 -0.00130 1.92148 A29 1.86316 0.00505 0.00285 0.02214 0.02481 1.88797 A30 1.84715 0.00316 0.00159 0.00458 0.00617 1.85332 A31 2.09142 -0.01427 -0.00732 -0.01031 -0.01763 2.07380 A32 2.13278 -0.00055 -0.00023 -0.00059 -0.00081 2.13196 A33 2.05825 0.01481 0.00754 0.01087 0.01841 2.07666 A34 1.87968 0.00306 0.00186 0.01314 0.01477 1.89445 A35 1.97885 0.00341 0.00185 -0.00277 -0.00073 1.97811 A36 1.83068 -0.00395 -0.00234 -0.00638 -0.00871 1.82197 A37 2.02939 -0.00758 -0.00431 -0.01000 -0.01422 2.01517 A38 1.88782 0.00153 0.00077 0.00246 0.00332 1.89114 A39 1.84493 0.00369 0.00223 0.00352 0.00570 1.85063 A40 1.90362 -0.02177 -0.01217 -0.02945 -0.04363 1.85999 A41 1.89526 -0.01995 -0.01094 -0.02831 -0.04135 1.85391 A42 1.96347 0.01497 0.00794 0.02487 0.03338 1.99686 A43 1.89168 -0.01204 -0.00510 -0.02783 -0.03528 1.85640 A44 1.89846 0.01756 0.00935 0.02878 0.03852 1.93697 A45 1.91011 0.02003 0.01122 0.02964 0.04119 1.95130 A46 1.85405 0.00360 0.00182 0.00516 0.00698 1.86104 A47 1.90246 -0.00280 -0.00132 -0.00574 -0.00708 1.89539 A48 1.92868 -0.00089 -0.00028 -0.00262 -0.00293 1.92576 A49 1.97483 0.00373 0.00288 0.00248 0.00536 1.98019 A50 1.89207 -0.00080 -0.00069 -0.00352 -0.00425 1.88782 A51 1.87478 0.00052 -0.00025 0.00438 0.00415 1.87893 A52 1.88867 0.00013 -0.00044 0.00498 0.00452 1.89319 A53 1.91379 -0.01047 -0.00564 -0.00695 -0.01262 1.90116 A54 1.92612 -0.00399 -0.00222 -0.01498 -0.01728 1.90884 A55 1.95541 -0.00216 -0.00156 -0.00234 -0.00387 1.95154 A56 1.91558 0.00670 0.00372 0.00527 0.00873 1.92431 A57 1.87821 0.01013 0.00577 0.02151 0.02723 1.90544 A58 1.87364 0.00060 0.00047 -0.00129 -0.00108 1.87255 A59 2.08958 -0.00865 -0.00048 -0.03111 -0.03159 2.05799 A60 2.09354 -0.01266 -0.00291 -0.03498 -0.03789 2.05565 A61 1.84066 0.00423 0.00194 0.00705 0.00899 1.84965 D1 -0.79125 -0.00724 -0.00360 -0.07710 -0.08071 -0.87196 D2 -2.94371 -0.00173 -0.00122 -0.03948 -0.04096 -2.98467 D3 1.29019 -0.00334 -0.00225 -0.05639 -0.05879 1.23141 D4 1.37108 -0.00251 -0.00089 -0.08523 -0.08599 1.28509 D5 -0.78138 0.00299 0.00149 -0.04761 -0.04624 -0.82762 D6 -2.83066 0.00138 0.00046 -0.06452 -0.06407 -2.89473 D7 -2.83057 -0.00435 -0.00178 -0.08641 -0.08806 -2.91863 D8 1.30015 0.00115 0.00060 -0.04879 -0.04831 1.25184 D9 -0.74913 -0.00046 -0.00043 -0.06570 -0.06614 -0.81526 D10 0.74506 -0.00028 0.00017 0.05607 0.05596 0.80101 D11 -1.40774 0.00596 0.00363 0.07808 0.08163 -1.32612 D12 2.86585 -0.00237 -0.00121 0.03737 0.03614 2.90199 D13 -1.45303 0.00113 0.00090 0.06985 0.07057 -1.38247 D14 2.67735 0.00737 0.00435 0.09185 0.09624 2.77359 D15 0.66776 -0.00096 -0.00049 0.05114 0.05074 0.71851 D16 2.76225 -0.00024 -0.00009 0.06842 0.06803 2.83028 D17 0.60944 0.00600 0.00336 0.09043 0.09370 0.70315 D18 -1.40015 -0.00233 -0.00148 0.04971 0.04821 -1.35193 D19 2.61207 0.00050 0.00003 -0.00148 -0.00115 2.61093 D20 -0.63082 0.00066 0.00010 0.00072 0.00113 -0.62970 D21 -1.49696 -0.00192 -0.00086 -0.01800 -0.01912 -1.51607 D22 1.54333 -0.00176 -0.00078 -0.01580 -0.01684 1.52649 D23 0.56078 -0.00044 -0.00020 -0.00957 -0.00981 0.55096 D24 -2.68212 -0.00028 -0.00012 -0.00737 -0.00754 -2.68966 D25 1.02624 0.00477 0.00222 0.03610 0.03793 1.06417 D26 -3.05955 -0.00958 -0.00580 -0.00366 -0.00969 -3.06924 D27 -1.01984 -0.00210 -0.00049 0.00952 0.00890 -1.01094 D28 -3.05299 -0.00042 0.00006 -0.03053 -0.03046 -3.08345 D29 1.04668 0.00112 0.00144 0.00431 0.00583 1.05252 D30 -1.01672 -0.00117 -0.00065 -0.00852 -0.00925 -1.02597 D31 -0.84221 0.00163 0.00080 -0.00504 -0.00423 -0.84644 D32 1.26144 0.00052 0.00012 -0.00718 -0.00708 1.25436 D33 -2.98964 0.00161 0.00075 0.00499 0.00582 -2.98383 D34 1.33281 -0.00083 -0.00033 -0.02080 -0.02110 1.31170 D35 -2.84673 -0.00194 -0.00101 -0.02294 -0.02396 -2.87068 D36 -0.81462 -0.00085 -0.00038 -0.01077 -0.01106 -0.82568 D37 -2.98449 0.00539 0.00305 0.01893 0.02199 -2.96249 D38 -0.88084 0.00428 0.00237 0.01680 0.01914 -0.86170 D39 1.15126 0.00537 0.00300 0.02897 0.03204 1.18330 D40 -1.02913 -0.00205 -0.00110 -0.01888 -0.02034 -1.04947 D41 3.05406 0.00129 0.00060 0.00473 0.00552 3.05958 D42 1.04473 -0.00033 -0.00008 -0.00940 -0.00931 1.03541 D43 2.69873 0.00724 0.00385 0.06820 0.07205 2.77078 D44 -0.40077 0.00718 0.00387 0.06865 0.07251 -0.32826 D45 -0.34102 0.00735 0.00393 0.06625 0.07019 -0.27083 D46 2.84268 0.00728 0.00395 0.06670 0.07064 2.91332 D47 -1.08365 0.00102 0.00032 0.01481 0.01517 -1.06847 D48 1.18712 -0.00393 -0.00245 0.01020 0.00783 1.19495 D49 -3.09169 -0.00020 -0.00027 0.00923 0.00907 -3.08262 D50 3.05091 -0.02148 -0.01175 -0.04565 -0.05595 2.99495 D51 0.99268 0.01659 0.00891 0.02043 0.02793 1.02061 D52 -1.12427 -0.00457 -0.00296 -0.01346 -0.01645 -1.14072 D53 0.94967 0.00050 0.00049 -0.02330 -0.02281 0.92686 D54 -1.29251 -0.00083 -0.00027 -0.02312 -0.02336 -1.31588 D55 2.91955 -0.00184 -0.00094 -0.02304 -0.02399 2.89556 D56 -1.14231 0.00672 0.00393 -0.00992 -0.00595 -1.14826 D57 2.89870 0.00540 0.00318 -0.00974 -0.00651 2.89219 D58 0.82758 0.00439 0.00251 -0.00966 -0.00713 0.82045 D59 3.09850 -0.00146 -0.00071 -0.03859 -0.03933 3.05917 D60 0.85632 -0.00278 -0.00147 -0.03842 -0.03988 0.81644 D61 -1.21480 -0.00379 -0.00214 -0.03834 -0.04051 -1.25531 D62 3.13711 0.00017 0.00011 0.01064 0.01083 -3.13525 D63 -1.01454 -0.00197 -0.00118 0.00659 0.00511 -1.00943 D64 1.06514 0.00354 0.00203 0.01948 0.02172 1.08686 D65 -2.05661 -0.00104 -0.00058 0.00095 0.00040 -2.05620 D66 2.14900 0.00220 0.00127 0.01039 0.01165 2.16065 D67 0.02806 0.00007 0.00004 0.00413 0.00416 0.03222 D68 1.04467 -0.00131 -0.00076 0.00028 -0.00046 1.04421 D69 -1.03292 0.00194 0.00109 0.00971 0.01079 -1.02213 D70 3.12933 -0.00020 -0.00014 0.00345 0.00330 3.13263 D71 0.88144 0.00162 0.00081 0.05176 0.05259 0.93403 D72 2.99362 0.00062 0.00031 0.04423 0.04464 3.03826 D73 -1.20280 -0.00273 -0.00165 0.03093 0.02938 -1.17342 D74 3.07439 0.00239 0.00136 0.05909 0.06032 3.13470 D75 -1.09662 0.00139 0.00086 0.05155 0.05237 -1.04424 D76 0.99015 -0.00196 -0.00110 0.03826 0.03711 1.02726 D77 -1.11443 0.00242 0.00136 0.05870 0.06000 -1.05443 D78 0.99775 0.00142 0.00086 0.05116 0.05205 1.04980 D79 3.08451 -0.00193 -0.00110 0.03787 0.03679 3.12130 D80 1.21191 0.02073 0.01155 0.03527 0.04556 1.25747 D81 -3.01080 -0.02221 -0.01244 -0.03097 -0.04228 -3.05308 D82 -0.93544 0.00489 0.00329 0.00498 0.00840 -0.92704 D83 -2.82826 -0.01937 -0.01064 -0.02821 -0.03766 -2.86592 D84 1.38913 0.02453 0.01399 0.03841 0.05131 1.44044 D85 -0.67886 -0.00102 -0.00058 0.00308 0.00240 -0.67646 D86 -3.01145 -0.00180 -0.00091 -0.01261 -0.01353 -3.02498 D87 1.15320 0.00555 0.00306 0.00704 0.01031 1.16351 D88 -0.88043 -0.00442 -0.00255 -0.00628 -0.00903 -0.88946 Item Value Threshold Converged? Maximum Force 0.095900 0.002500 NO RMS Force 0.015070 0.001667 NO Maximum Displacement 0.258339 0.010000 NO RMS Displacement 0.079123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549051 0.000000 3 C 1.559801 2.548421 0.000000 4 N 1.425143 2.478635 2.449386 0.000000 5 O 2.458856 1.424452 2.864144 3.063675 0.000000 6 O 2.422460 1.375069 3.768976 2.811633 2.265909 7 C 2.582603 2.914953 1.539513 3.180420 2.418412 8 O 2.471306 3.128002 1.431428 3.676176 3.600696 9 C 2.453060 3.709535 3.261448 1.341001 4.403199 10 C 2.969656 2.424064 2.559542 3.741089 1.429576 11 P 3.926510 2.626976 5.164498 4.289710 3.064872 12 O 3.051022 3.533080 2.391309 2.973213 2.886171 13 C 3.757953 4.895472 4.346626 2.430983 5.311204 14 O 2.839023 4.184866 3.608126 2.253844 5.138312 15 C 3.792796 3.071744 3.276345 4.893208 2.481824 16 O 4.777913 3.792150 6.205675 4.842679 4.400925 17 O 4.458590 3.101396 5.537089 5.196683 3.696459 18 O 4.670669 3.284535 5.683799 4.910355 3.043567 19 O 4.670499 3.535109 4.506350 5.703572 2.835033 20 H 1.096221 2.139024 2.169470 2.056350 3.356318 21 H 2.148290 1.097891 2.835053 3.374960 2.074831 22 H 2.185826 3.485618 1.096243 2.573830 3.805032 23 H 2.064410 2.624293 2.931773 0.982132 2.793772 24 H 3.519115 3.891481 2.169143 4.165501 3.368106 25 H 2.605335 3.478383 1.942797 3.760146 4.242484 26 H 3.901162 3.302131 3.478015 4.426178 2.005575 27 H 3.902103 4.118165 3.234614 3.834973 3.170806 28 H 4.276042 5.578027 4.528907 3.118486 5.954553 29 H 4.498207 5.536653 5.286637 3.171771 6.061441 30 H 3.954518 4.871491 4.478098 2.569976 5.004170 31 H 4.564407 4.070592 3.715070 5.621551 3.405426 32 H 3.474150 2.887869 3.013711 4.767961 2.834703 33 H 4.996096 4.158704 6.446067 4.791831 4.647848 34 H 5.344255 3.927700 6.350608 6.077723 4.325017 35 H 5.276646 4.176014 5.062501 6.426547 3.696527 6 7 8 9 10 6 O 0.000000 7 C 4.164228 0.000000 8 O 4.404520 2.406836 0.000000 9 C 3.883588 4.203352 4.377248 0.000000 10 C 3.586604 1.548282 3.080648 4.998315 0.000000 11 P 1.535438 5.340206 5.662238 5.330463 4.405743 12 O 4.498523 1.430401 3.619392 3.862149 2.436549 13 C 4.970790 4.982908 5.591421 1.481770 5.865942 14 O 4.360797 4.854932 4.396367 1.233357 5.682614 15 C 4.246639 2.611261 3.089876 6.108478 1.539976 16 O 2.449933 6.558052 6.773529 5.606706 5.795334 17 O 2.444384 5.814489 5.651360 6.224832 4.774086 18 O 2.527751 5.454208 6.297169 6.066641 4.302149 19 O 4.370264 3.829795 4.373920 6.994644 2.414885 20 H 2.742858 3.487965 2.573260 2.608586 3.869425 21 H 2.009790 3.309720 2.875776 4.491888 2.687602 22 H 4.565962 2.148374 2.037534 2.961206 3.483567 23 H 2.819100 3.191203 4.259338 1.999383 3.573450 24 H 5.195030 1.096865 2.559276 5.054791 2.183373 25 H 4.594159 3.241252 0.973801 4.219191 3.945144 26 H 4.269613 2.159984 4.085511 5.679145 1.095514 27 H 5.042375 1.947282 4.323469 4.759095 2.554497 28 H 5.842495 5.184576 5.704205 2.103363 6.290041 29 H 5.370664 5.992183 6.471872 2.125004 6.767494 30 H 4.937285 4.774177 5.844909 2.164819 5.558169 31 H 5.299259 2.858748 3.391966 6.771551 2.166786 32 H 4.096724 2.887728 2.445302 5.886450 2.195162 33 H 2.799447 6.745587 7.179592 5.465264 6.075626 34 H 3.299134 6.507229 6.411962 7.131172 5.334008 35 H 4.994864 4.528176 4.666541 7.678432 3.243321 11 12 13 14 15 11 P 0.000000 12 O 5.684402 0.000000 13 C 6.304359 4.231490 0.000000 14 O 5.803306 4.778522 2.342634 0.000000 15 C 4.831188 3.824367 7.150657 6.576184 0.000000 16 O 1.520784 6.738774 6.455568 5.986074 6.312005 17 O 1.520808 6.476145 7.386725 6.479744 4.710291 18 O 1.471284 5.643183 6.838205 6.754909 4.819835 19 O 4.480731 4.839860 8.026466 7.507296 1.426504 20 H 4.190015 4.071428 4.073052 2.494493 4.402491 21 H 2.901628 4.251868 5.793977 4.735309 2.735964 22 H 6.036843 2.528890 3.866050 3.238534 4.277204 23 H 4.132767 2.672025 2.568286 3.106153 4.907263 24 H 6.325081 2.056165 5.772938 5.608707 2.779539 25 H 5.900062 4.300204 5.515043 3.969479 3.952923 26 H 4.887895 2.574552 6.345064 6.498151 2.122165 27 H 6.054737 0.973914 4.997600 5.726235 3.916118 28 H 7.243561 4.415381 1.093258 2.647542 7.539095 29 H 6.590874 5.265576 1.092867 2.666215 8.031233 30 H 6.168884 3.786168 1.095020 3.266066 6.966572 31 H 5.918019 4.064902 7.739040 7.233681 1.096845 32 H 4.786140 4.240459 7.081745 6.156716 1.093471 33 H 2.124412 6.728361 6.120711 5.952263 6.782398 34 H 2.122858 7.179757 8.257622 7.409657 5.137830 35 H 5.024154 5.658878 8.791057 8.078627 1.935675 16 17 18 19 20 16 O 0.000000 17 O 2.434921 0.000000 18 O 2.465712 2.477811 0.000000 19 O 5.998307 4.195564 4.223465 0.000000 20 H 4.858051 4.492142 5.200260 5.249986 0.000000 21 H 4.133970 2.795764 3.681311 3.139436 2.342287 22 H 6.942807 6.504103 6.578247 5.555138 2.614619 23 H 4.712364 5.238184 4.481409 5.591943 2.899528 24 H 7.594243 6.666788 6.395282 4.109187 4.290248 25 H 6.856157 5.833737 6.723025 5.148479 2.304197 26 H 6.273884 5.373700 4.450920 2.615503 4.873977 27 H 7.172121 6.861686 5.779940 4.797863 4.952368 28 H 7.478050 8.248121 7.774453 8.548048 4.546194 29 H 6.487605 7.713737 7.194381 8.823147 4.660301 30 H 6.395658 7.375180 6.470446 7.765657 4.518567 31 H 7.400679 5.784438 5.828368 2.078783 5.178192 32 H 6.194794 4.458370 5.092029 2.062814 3.832455 33 H 0.933412 3.301719 2.716671 6.527914 5.165930 34 H 2.860420 0.933165 2.655104 4.382592 5.409000 35 H 6.510173 4.454062 4.882147 0.973401 5.711466 21 22 23 24 25 21 H 0.000000 22 H 3.856807 0.000000 23 H 3.670922 3.134821 0.000000 24 H 4.094286 2.526978 4.226898 0.000000 25 H 3.180271 2.246291 4.512902 3.450422 0.000000 26 H 3.662149 4.264980 4.045394 2.575029 4.981457 27 H 4.807629 3.438360 3.378076 2.293340 5.096629 28 H 6.404304 3.807704 3.355656 5.807366 5.590759 29 H 6.426991 4.853599 3.298884 6.823386 6.306200 30 H 5.871589 4.108966 2.283000 5.587194 5.944519 31 H 3.756311 4.568114 5.635590 2.592631 4.311493 32 H 2.241923 4.033163 4.991278 3.080406 3.175256 33 H 4.694481 7.092939 4.541578 7.816924 7.275824 34 H 3.580120 7.348897 6.054294 7.314656 6.638212 35 H 3.559745 6.110536 6.409582 4.680271 5.378146 26 27 28 29 30 26 H 0.000000 27 H 2.268907 0.000000 28 H 6.765802 5.182321 0.000000 29 H 7.254624 6.006796 1.770449 0.000000 30 H 5.863060 4.402841 1.766471 1.775319 0.000000 31 H 2.441836 4.019055 8.004010 8.687575 7.533571 32 H 3.055159 4.548926 7.450289 7.921317 7.064759 33 H 6.468625 7.139300 7.184451 6.064313 5.985899 34 H 5.821860 7.480319 9.134826 8.572913 8.194315 35 H 3.516006 5.650296 9.286853 9.580175 8.601238 31 32 33 34 35 31 H 0.000000 32 H 1.763986 0.000000 33 H 7.848884 6.750160 0.000000 34 H 6.171372 4.962519 3.713168 0.000000 35 H 2.339627 2.223085 7.129071 4.541138 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140247 -0.206853 0.687434 2 6 0 0.353429 0.063726 0.378765 3 6 0 -1.943055 1.130327 0.666816 4 7 0 -1.728098 -1.147726 -0.207118 5 8 0 0.508488 0.863289 -0.789875 6 8 0 1.054685 -1.104297 0.192275 7 6 0 -1.606163 2.011855 -0.549536 8 8 0 -1.708307 1.897311 1.852402 9 6 0 -2.726587 -1.985795 0.107438 10 6 0 -0.078413 2.166160 -0.747897 11 15 0 2.556539 -1.297532 -0.062017 12 8 0 -2.180801 1.383885 -1.699097 13 6 0 -3.552043 -2.554813 -0.983654 14 8 0 -3.007262 -2.263039 1.275995 15 6 0 0.623892 3.120208 0.236015 16 8 0 2.820973 -2.793039 0.017482 17 8 0 3.272340 -0.672151 1.125159 18 8 0 3.032838 -0.745551 -1.339958 19 8 0 2.018061 3.150724 -0.064447 20 1 0 -1.182128 -0.617150 1.703113 21 1 0 0.777215 0.583031 1.248301 22 1 0 -3.017119 0.912514 0.640490 23 1 0 -1.428609 -1.118833 -1.142028 24 1 0 -2.072015 2.997594 -0.429481 25 1 0 -2.000954 1.342328 2.597143 26 1 0 0.099860 2.577434 -1.747510 27 1 0 -1.957975 1.944602 -2.463593 28 1 0 -4.584544 -2.221204 -0.850012 29 1 0 -3.538502 -3.646735 -0.940280 30 1 0 -3.229013 -2.243237 -1.982474 31 1 0 0.192641 4.124112 0.139748 32 1 0 0.487091 2.805949 1.274382 33 1 0 2.511952 -3.329185 -0.681311 34 1 0 4.184598 -0.495525 1.039226 35 1 0 2.433104 3.675434 0.642609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3930224 0.2908214 0.2009056 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1892.9666001242 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.60491425 A.U. after 16 cycles Convg = 0.6162D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.075291098 RMS 0.011419064 Step number 3 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00419 0.00462 0.01232 0.01298 Eigenvalues --- 0.01343 0.01374 0.01517 0.01650 0.02121 Eigenvalues --- 0.02197 0.02410 0.02806 0.02933 0.03242 Eigenvalues --- 0.04256 0.04451 0.04561 0.04765 0.05064 Eigenvalues --- 0.05180 0.05194 0.05478 0.05492 0.05538 Eigenvalues --- 0.05704 0.05910 0.06212 0.06638 0.06762 Eigenvalues --- 0.07378 0.07390 0.07445 0.07945 0.09252 Eigenvalues --- 0.10108 0.11250 0.11369 0.13710 0.14384 Eigenvalues --- 0.14475 0.14738 0.15390 0.15924 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16149 0.16873 0.17105 0.18516 Eigenvalues --- 0.19627 0.20431 0.21835 0.21995 0.22121 Eigenvalues --- 0.22192 0.24614 0.24998 0.25277 0.25365 Eigenvalues --- 0.25839 0.26809 0.27072 0.27461 0.34065 Eigenvalues --- 0.34148 0.34266 0.34408 0.34480 0.34493 Eigenvalues --- 0.34609 0.34650 0.34705 0.34925 0.37718 Eigenvalues --- 0.38503 0.39258 0.41030 0.41633 0.41934 Eigenvalues --- 0.45244 0.51201 0.51221 0.51426 0.55196 Eigenvalues --- 0.61997 0.65456 0.70288 0.76849 0.81292 Eigenvalues --- 0.92907 0.93647 1.00042 1.017011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.696 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.60872 -2.60872 Cosine: 0.696 > 0.500 Length: 1.434 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.11731620 RMS(Int)= 0.00330007 Iteration 2 RMS(Cart)= 0.00551903 RMS(Int)= 0.00075528 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00075525 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92728 -0.00513 -0.01360 -0.00507 -0.01890 2.90839 R2 2.94760 -0.00330 -0.00820 0.00060 -0.00771 2.93988 R3 2.69313 0.01266 0.01271 0.00054 0.01324 2.70637 R4 2.07156 -0.00015 -0.00055 0.00026 -0.00029 2.07127 R5 2.69182 -0.00965 -0.01805 0.00378 -0.01420 2.67763 R6 2.59850 0.02169 0.01529 0.01041 0.02571 2.62421 R7 2.07471 0.00048 0.00079 -0.00216 -0.00137 2.07334 R8 2.90926 -0.00667 -0.01023 0.01416 0.00390 2.91315 R9 2.70501 0.00076 0.00327 -0.00739 -0.00413 2.70088 R10 2.07160 0.00069 0.00091 -0.00023 0.00068 2.07228 R11 2.53413 0.02383 0.01664 0.00229 0.01892 2.55305 R12 1.85596 0.02859 0.01769 0.00431 0.02201 1.87797 R13 2.70151 -0.00254 -0.00387 0.00595 0.00216 2.70366 R14 2.90156 0.06068 0.03394 0.01456 0.04851 2.95006 R15 2.92583 -0.00430 -0.00063 -0.00099 -0.00139 2.92444 R16 2.70307 -0.00028 0.00054 -0.00235 -0.00181 2.70125 R17 2.07277 0.00207 0.00275 0.00005 0.00280 2.07558 R18 1.84022 -0.00346 -0.00335 0.00027 -0.00308 1.83714 R19 2.80014 0.02198 0.02247 0.00560 0.02807 2.82821 R20 2.33071 0.00097 -0.00151 -0.00194 -0.00345 2.32726 R21 2.91013 -0.00601 -0.01008 0.00209 -0.00799 2.90214 R22 2.07022 0.00109 0.00151 0.00021 0.00172 2.07194 R23 2.87387 0.07529 0.03904 0.01693 0.05598 2.92984 R24 2.87391 0.07251 0.03774 0.01793 0.05567 2.92958 R25 2.78032 0.01605 0.00913 -0.00462 0.00451 2.78483 R26 1.84043 -0.00397 -0.00399 0.00051 -0.00348 1.83695 R27 2.06596 0.00042 0.00052 0.00065 0.00118 2.06713 R28 2.06522 0.00076 0.00110 -0.00003 0.00107 2.06629 R29 2.06929 0.00120 0.00101 -0.00136 -0.00035 2.06894 R30 2.69570 -0.00051 0.00049 -0.00591 -0.00542 2.69028 R31 2.07274 0.00340 0.00401 0.00140 0.00540 2.07814 R32 2.06636 0.00186 0.00238 -0.00138 0.00100 2.06736 R33 1.76389 0.03704 0.01866 0.00879 0.02744 1.79134 R34 1.76343 0.03687 0.01877 0.00897 0.02774 1.79117 R35 1.83946 -0.00447 -0.00424 -0.00006 -0.00430 1.83516 A1 1.92187 -0.00323 -0.01521 -0.00060 -0.01740 1.90448 A2 1.96924 -0.00260 -0.00907 -0.00370 -0.01252 1.95672 A3 1.86172 0.00265 0.01468 0.00827 0.02374 1.88546 A4 1.92343 0.00595 0.00963 0.00218 0.01232 1.93576 A5 1.88962 -0.00138 0.00621 0.00171 0.00834 1.89795 A6 1.89517 -0.00149 -0.00535 -0.00761 -0.01331 1.88186 A7 1.94603 0.00433 -0.00826 0.00005 -0.01093 1.93510 A8 1.95024 -0.01047 -0.02910 0.00632 -0.02207 1.92817 A9 1.87235 0.00209 0.02338 -0.00466 0.01907 1.89142 A10 1.88601 0.00140 -0.01144 0.01739 0.00576 1.89177 A11 1.92011 -0.00128 0.01094 -0.00403 0.00760 1.92771 A12 1.88846 0.00395 0.01689 -0.01609 0.00086 1.88932 A13 1.97001 0.00012 -0.01518 0.01635 -0.00039 1.96961 A14 1.94334 0.00047 0.00205 -0.00885 -0.00671 1.93663 A15 1.91161 -0.00185 -0.01385 0.00505 -0.00857 1.90304 A16 1.88777 -0.00341 -0.01348 0.00209 -0.01139 1.87638 A17 1.88515 0.00017 -0.00067 0.00317 0.00307 1.88822 A18 1.86192 0.00478 0.04541 -0.01955 0.02573 1.88765 A19 2.18033 -0.00966 -0.01969 -0.00752 -0.02721 2.15312 A20 2.04015 0.00250 0.00569 -0.00174 0.00395 2.04409 A21 2.05865 0.00713 0.01412 0.00869 0.02281 2.08145 A22 2.02950 -0.00527 -0.02045 0.00562 -0.01616 2.01334 A23 2.25002 0.00088 -0.01177 -0.01455 -0.02632 2.22369 A24 1.95435 0.00010 0.00101 0.01417 0.01340 1.96775 A25 1.87096 -0.00386 -0.01851 0.01230 -0.00562 1.86533 A26 1.91258 -0.00126 -0.01351 -0.00135 -0.01431 1.89828 A27 1.91473 0.00154 0.00684 -0.00051 0.00672 1.92145 A28 1.92148 0.00054 -0.00139 -0.00958 -0.01051 1.91096 A29 1.88797 0.00295 0.02645 -0.01551 0.01049 1.89846 A30 1.85332 0.00258 0.00658 0.00377 0.01034 1.86366 A31 2.07380 -0.01106 -0.01879 -0.00712 -0.02594 2.04786 A32 2.13196 0.00029 -0.00087 0.00411 0.00321 2.13517 A33 2.07666 0.01077 0.01963 0.00357 0.02317 2.09983 A34 1.89445 0.00174 0.01574 0.00532 0.02003 1.91448 A35 1.97811 0.00266 -0.00078 0.00868 0.00857 1.98668 A36 1.82197 -0.00237 -0.00929 0.00105 -0.00805 1.81392 A37 2.01517 -0.00499 -0.01516 0.00142 -0.01365 2.00152 A38 1.89114 0.00106 0.00354 -0.00644 -0.00259 1.88854 A39 1.85063 0.00207 0.00608 -0.01141 -0.00566 1.84496 A40 1.85999 -0.01642 -0.04652 -0.00044 -0.05020 1.80979 A41 1.85391 -0.01444 -0.04409 0.00532 -0.04225 1.81166 A42 1.99686 0.01110 0.03559 0.00288 0.03930 2.03616 A43 1.85640 -0.00878 -0.03762 0.00523 -0.03614 1.82026 A44 1.93697 0.01167 0.04106 -0.00654 0.03522 1.97219 A45 1.95130 0.01337 0.04392 -0.00561 0.03882 1.99013 A46 1.86104 0.00264 0.00745 0.00144 0.00889 1.86992 A47 1.89539 -0.00171 -0.00755 0.00234 -0.00525 1.89014 A48 1.92576 -0.00092 -0.00312 -0.00351 -0.00667 1.91908 A49 1.98019 0.00240 0.00571 -0.00219 0.00353 1.98371 A50 1.88782 -0.00066 -0.00454 -0.00124 -0.00588 1.88194 A51 1.87893 0.00049 0.00442 0.00283 0.00726 1.88619 A52 1.89319 0.00030 0.00482 0.00192 0.00674 1.89994 A53 1.90116 -0.00727 -0.01346 -0.00026 -0.01376 1.88740 A54 1.90884 -0.00270 -0.01842 0.00263 -0.01591 1.89293 A55 1.95154 -0.00113 -0.00413 0.00346 -0.00061 1.95094 A56 1.92431 0.00455 0.00931 0.00122 0.01007 1.93438 A57 1.90544 0.00668 0.02904 -0.00602 0.02296 1.92840 A58 1.87255 0.00017 -0.00115 -0.00102 -0.00258 1.86997 A59 2.05799 -0.00643 -0.03368 -0.00810 -0.04178 2.01621 A60 2.05565 -0.00925 -0.04040 -0.00821 -0.04861 2.00703 A61 1.84965 0.00333 0.00959 0.00400 0.01358 1.86324 D1 -0.87196 -0.00450 -0.08605 -0.00299 -0.08899 -0.96095 D2 -2.98467 -0.00201 -0.04367 -0.02978 -0.07391 -3.05859 D3 1.23141 -0.00216 -0.06268 -0.01089 -0.07397 1.15744 D4 1.28509 -0.00104 -0.09168 -0.00326 -0.09458 1.19051 D5 -0.82762 0.00145 -0.04930 -0.03006 -0.07950 -0.90713 D6 -2.89473 0.00130 -0.06831 -0.01116 -0.07956 -2.97429 D7 -2.91863 -0.00266 -0.09388 -0.00939 -0.10298 -3.02160 D8 1.25184 -0.00017 -0.05151 -0.03618 -0.08790 1.16395 D9 -0.81526 -0.00032 -0.07051 -0.01729 -0.08795 -0.90321 D10 0.80101 -0.00068 0.05966 -0.02929 0.02955 0.83056 D11 -1.32612 0.00333 0.08703 -0.03728 0.04948 -1.27663 D12 2.90199 -0.00169 0.03853 -0.01098 0.02724 2.92923 D13 -1.38247 0.00072 0.07524 -0.02567 0.04914 -1.33332 D14 2.77359 0.00473 0.10260 -0.03366 0.06908 2.84267 D15 0.71851 -0.00029 0.05410 -0.00736 0.04684 0.76535 D16 2.83028 -0.00008 0.07254 -0.01873 0.05307 2.88335 D17 0.70315 0.00394 0.09991 -0.02672 0.07301 0.77616 D18 -1.35193 -0.00108 0.05140 -0.00043 0.05077 -1.30117 D19 2.61093 0.00019 -0.00122 -0.01371 -0.01414 2.59679 D20 -0.62970 0.00022 0.00120 -0.02014 -0.01812 -0.64781 D21 -1.51607 -0.00143 -0.02038 -0.01552 -0.03657 -1.55265 D22 1.52649 -0.00140 -0.01796 -0.02196 -0.04055 1.48594 D23 0.55096 -0.00055 -0.01046 -0.01675 -0.02738 0.52359 D24 -2.68966 -0.00052 -0.00804 -0.02318 -0.03136 -2.72101 D25 1.06417 0.00321 0.04044 0.01549 0.05498 1.11915 D26 -3.06924 -0.00616 -0.01033 0.03534 0.02438 -3.04486 D27 -1.01094 -0.00130 0.00949 0.02388 0.03319 -0.97775 D28 -3.08345 0.00003 -0.03248 0.00157 -0.03145 -3.11490 D29 1.05252 0.00041 0.00622 -0.01455 -0.00767 1.04485 D30 -1.02597 -0.00104 -0.00986 -0.01050 -0.02049 -1.04646 D31 -0.84644 0.00115 -0.00451 0.05361 0.04921 -0.79723 D32 1.25436 0.00060 -0.00755 0.06940 0.06186 1.31622 D33 -2.98383 0.00128 0.00620 0.05715 0.06368 -2.92015 D34 1.31170 -0.00064 -0.02250 0.05485 0.03229 1.34399 D35 -2.87068 -0.00120 -0.02554 0.07064 0.04494 -2.82574 D36 -0.82568 -0.00052 -0.01179 0.05839 0.04676 -0.77892 D37 -2.96249 0.00329 0.02345 0.03466 0.05811 -2.90438 D38 -0.86170 0.00274 0.02041 0.05046 0.07077 -0.79093 D39 1.18330 0.00342 0.03416 0.03821 0.07259 1.25589 D40 -1.04947 -0.00132 -0.02168 -0.00197 -0.02439 -1.07386 D41 3.05958 0.00061 0.00589 -0.01819 -0.01170 3.04788 D42 1.03541 -0.00035 -0.00993 -0.01292 -0.02272 1.01270 D43 2.77078 0.00605 0.07682 0.05272 0.12948 2.90026 D44 -0.32826 0.00578 0.07730 0.03708 0.11440 -0.21387 D45 -0.27083 0.00627 0.07484 0.05977 0.13459 -0.13624 D46 2.91332 0.00600 0.07532 0.04413 0.11951 3.03282 D47 -1.06847 0.00052 0.01618 0.01449 0.03112 -1.03735 D48 1.19495 -0.00263 0.00835 0.02776 0.03671 1.23165 D49 -3.08262 -0.00029 0.00967 0.01898 0.02926 -3.05336 D50 2.99495 -0.01394 -0.05965 -0.00852 -0.06559 2.92936 D51 1.02061 0.00976 0.02978 -0.01666 0.01064 1.03125 D52 -1.14072 -0.00389 -0.01754 -0.01532 -0.03296 -1.17368 D53 0.92686 0.00010 -0.02432 -0.05180 -0.07599 0.85087 D54 -1.31588 -0.00104 -0.02491 -0.06949 -0.09423 -1.41011 D55 2.89556 -0.00127 -0.02558 -0.05115 -0.07667 2.81889 D56 -1.14826 0.00385 -0.00635 -0.07579 -0.08205 -1.23030 D57 2.89219 0.00271 -0.00694 -0.09349 -0.10029 2.79191 D58 0.82045 0.00248 -0.00760 -0.07514 -0.08273 0.73772 D59 3.05917 -0.00105 -0.04193 -0.05057 -0.09259 2.96658 D60 0.81644 -0.00219 -0.04252 -0.06827 -0.11083 0.70561 D61 -1.25531 -0.00242 -0.04319 -0.04993 -0.09327 -1.34858 D62 -3.13525 0.00017 0.01155 -0.01041 0.00178 -3.13346 D63 -1.00943 -0.00117 0.00545 0.01403 0.01857 -0.99086 D64 1.08686 0.00217 0.02316 -0.00727 0.01616 1.10302 D65 -2.05620 -0.00089 0.00043 -0.00587 -0.00542 -2.06163 D66 2.16065 0.00148 0.01242 -0.00373 0.00862 2.16926 D67 0.03222 0.00007 0.00444 -0.00208 0.00233 0.03455 D68 1.04421 -0.00087 -0.00049 0.00929 0.00887 1.05308 D69 -1.02213 0.00150 0.01150 0.01143 0.02291 -0.99921 D70 3.13263 0.00009 0.00352 0.01308 0.01663 -3.13393 D71 0.93403 0.00112 0.05607 0.00195 0.05828 0.99231 D72 3.03826 0.00060 0.04760 0.00487 0.05291 3.09118 D73 -1.17342 -0.00165 0.03132 0.00745 0.03920 -1.13423 D74 3.13470 0.00159 0.06431 0.01858 0.08234 -3.06614 D75 -1.04424 0.00107 0.05584 0.02150 0.07697 -0.96727 D76 1.02726 -0.00118 0.03956 0.02408 0.06326 1.09051 D77 -1.05443 0.00138 0.06397 0.00315 0.06706 -0.98738 D78 1.04980 0.00086 0.05550 0.00607 0.06169 1.11149 D79 3.12130 -0.00138 0.03922 0.00865 0.04797 -3.11391 D80 1.25747 0.01371 0.04858 0.00584 0.05208 1.30955 D81 -3.05308 -0.01391 -0.04508 0.01404 -0.02884 -3.08193 D82 -0.92704 0.00363 0.00895 0.00671 0.01582 -0.91122 D83 -2.86592 -0.01246 -0.04015 0.00924 -0.02880 -2.89472 D84 1.44044 0.01645 0.05470 0.00504 0.05770 1.49814 D85 -0.67646 -0.00004 0.00256 0.01296 0.01544 -0.66102 D86 -3.02498 -0.00126 -0.01442 0.00125 -0.01320 -3.03817 D87 1.16351 0.00383 0.01099 -0.00255 0.00878 1.17229 D88 -0.88946 -0.00304 -0.00963 0.00157 -0.00836 -0.89783 Item Value Threshold Converged? Maximum Force 0.075291 0.002500 NO RMS Force 0.011419 0.001667 NO Maximum Displacement 0.416740 0.010000 NO RMS Displacement 0.117655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539052 0.000000 3 C 1.555719 2.521377 0.000000 4 N 1.432152 2.465584 2.462059 0.000000 5 O 2.435239 1.416939 2.864319 2.980109 0.000000 6 O 2.406733 1.388673 3.753321 2.810685 2.275449 7 C 2.580571 2.900582 1.541574 3.165222 2.435972 8 O 2.460453 3.062828 1.429244 3.691981 3.588246 9 C 2.450409 3.693959 3.283409 1.351015 4.330198 10 C 2.960174 2.406437 2.572158 3.672137 1.430717 11 P 3.931792 2.645634 5.159077 4.301399 3.069595 12 O 3.081511 3.594744 2.387289 2.987923 2.960187 13 C 3.777844 4.872156 4.444008 2.433508 5.224196 14 O 2.811802 4.166784 3.567208 2.263143 5.068814 15 C 3.841096 3.079107 3.329955 4.882573 2.486125 16 O 4.755345 3.796955 6.181048 4.869429 4.431369 17 O 4.429069 3.078135 5.462024 5.196553 3.677306 18 O 4.709992 3.350802 5.742904 4.910231 3.113991 19 O 4.748629 3.602363 4.569960 5.694447 2.853978 20 H 1.096067 2.148074 2.171992 2.052638 3.355351 21 H 2.153321 1.097167 2.783563 3.382980 2.073116 22 H 2.176164 3.461284 1.096601 2.596653 3.798561 23 H 2.082342 2.622528 2.938022 0.993779 2.684428 24 H 3.505840 3.843121 2.161500 4.169335 3.372650 25 H 2.612336 3.428902 1.946822 3.809405 4.236286 26 H 3.867466 3.283793 3.477834 4.305772 2.001090 27 H 3.925148 4.177044 3.234183 3.826816 3.249521 28 H 4.323655 5.580313 4.661720 3.122114 5.886966 29 H 4.489515 5.491834 5.350429 3.176071 5.963932 30 H 3.979433 4.837291 4.607348 2.564192 4.906278 31 H 4.571638 4.053455 3.720012 5.573056 3.404259 32 H 3.558411 2.881680 3.105575 4.814523 2.823002 33 H 4.972084 4.167357 6.438642 4.807985 4.682821 34 H 5.329304 3.918206 6.292478 6.080737 4.315649 35 H 5.387468 4.251200 5.156459 6.454848 3.713580 6 7 8 9 10 6 O 0.000000 7 C 4.184308 0.000000 8 O 4.333039 2.396857 0.000000 9 C 3.858350 4.204623 4.416302 0.000000 10 C 3.590157 1.547546 3.102279 4.948698 0.000000 11 P 1.561106 5.358308 5.592884 5.327812 4.396644 12 O 4.620931 1.429442 3.601243 3.868473 2.440902 13 C 4.911606 5.053813 5.707093 1.496623 5.829961 14 O 4.340213 4.802645 4.386757 1.231531 5.622340 15 C 4.254463 2.595774 3.171508 6.125997 1.535746 16 O 2.446774 6.594910 6.658432 5.596811 5.811850 17 O 2.448467 5.753951 5.494538 6.222303 4.717911 18 O 2.583307 5.547774 6.308782 6.045687 4.365022 19 O 4.437218 3.806965 4.475883 7.010758 2.397219 20 H 2.700810 3.497071 2.595028 2.574095 3.897638 21 H 2.021499 3.252443 2.772832 4.504141 2.658024 22 H 4.552270 2.152734 2.054742 2.994762 3.489110 23 H 2.867947 3.156593 4.258544 2.031068 3.459349 24 H 5.183452 1.098349 2.515307 5.086885 2.176118 25 H 4.523943 3.236881 0.972171 4.290958 3.970460 26 H 4.275364 2.158069 4.113220 5.573170 1.096422 27 H 5.168828 1.951197 4.310876 4.747016 2.558683 28 H 5.807018 5.269773 5.886195 2.112906 6.275498 29 H 5.284132 6.050164 6.541147 2.133655 6.720841 30 H 4.860854 4.887662 5.977562 2.180274 5.525049 31 H 5.295784 2.793145 3.440574 6.750092 2.153423 32 H 4.073095 2.895890 2.562613 5.969972 2.191382 33 H 2.789844 6.809573 7.088437 5.433036 6.107377 34 H 3.310475 6.457840 6.275471 7.133815 5.287057 35 H 5.059089 4.517523 4.808959 7.741103 3.233312 11 12 13 14 15 11 P 0.000000 12 O 5.817540 0.000000 13 C 6.243064 4.307593 0.000000 14 O 5.823000 4.717389 2.370023 0.000000 15 C 4.798643 3.801428 7.172759 6.599455 0.000000 16 O 1.550405 6.920087 6.395347 5.975212 6.293448 17 O 1.550269 6.531125 7.344437 6.498418 4.623273 18 O 1.473669 5.840862 6.740741 6.757704 4.843006 19 O 4.501537 4.805488 8.003190 7.559490 1.423634 20 H 4.187532 4.085771 4.055618 2.442430 4.520861 21 H 2.918112 4.264790 5.800122 4.751380 2.738969 22 H 6.038548 2.497363 4.012467 3.179755 4.326917 23 H 4.176262 2.691113 2.570115 3.139324 4.835839 24 H 6.303692 2.064036 5.909868 5.568936 2.710875 25 H 5.836710 4.289752 5.663022 3.994634 4.046549 26 H 4.887744 2.547038 6.235585 6.389328 2.114812 27 H 6.193245 0.972073 5.041175 5.657057 3.869591 28 H 7.205133 4.446378 1.093880 2.678709 7.602038 29 H 6.504813 5.358426 1.093433 2.685382 8.032742 30 H 6.070263 3.940768 1.094836 3.287727 6.970625 31 H 5.892509 3.969938 7.738974 7.206428 1.099704 32 H 4.703056 4.254419 7.178283 6.249136 1.093998 33 H 2.137450 6.940359 6.028477 5.915186 6.780138 34 H 2.131546 7.243985 8.211938 7.439655 5.048896 35 H 5.021838 5.631181 8.814034 8.187519 1.940864 16 17 18 19 20 16 O 0.000000 17 O 2.448240 0.000000 18 O 2.522064 2.536802 0.000000 19 O 6.045373 4.220125 4.258574 0.000000 20 H 4.775227 4.479345 5.229198 5.417004 0.000000 21 H 4.116626 2.756139 3.749926 3.250325 2.402748 22 H 6.925628 6.437673 6.637717 5.606963 2.590700 23 H 4.821948 5.262674 4.494095 5.506067 2.913320 24 H 7.592517 6.539267 6.466072 4.031611 4.284615 25 H 6.725379 5.686022 6.733191 5.277576 2.338853 26 H 6.316693 5.347144 4.523363 2.559394 4.875818 27 H 7.375136 6.922902 5.992444 4.723985 4.966960 28 H 7.432095 8.232046 7.698207 8.558320 4.574178 29 H 6.393806 7.649639 7.069153 8.786350 4.595666 30 H 6.319011 7.297571 6.331483 7.695787 4.502292 31 H 7.386705 5.701662 5.874475 2.085570 5.254755 32 H 6.107753 4.289329 5.061504 2.076991 3.998085 33 H 0.947934 3.322214 2.752058 6.571661 5.066012 34 H 2.872843 0.947845 2.688977 4.395012 5.416676 35 H 6.526894 4.449948 4.876269 0.971126 5.928478 21 22 23 24 25 21 H 0.000000 22 H 3.811316 0.000000 23 H 3.674395 3.157791 0.000000 24 H 3.978224 2.549624 4.214508 0.000000 25 H 3.103968 2.265808 4.549757 3.410659 0.000000 26 H 3.644988 4.251134 3.865677 2.602605 5.007362 27 H 4.818069 3.415795 3.360809 2.314196 5.089182 28 H 6.444625 3.992747 3.329345 5.975734 5.813772 29 H 6.407172 4.962146 3.335317 6.940677 6.400889 30 H 5.859345 4.303869 2.262849 5.780095 6.102355 31 H 3.729463 4.567239 5.527668 2.466373 4.368772 32 H 2.211409 4.132934 4.979242 3.021285 3.310376 33 H 4.685631 7.092077 4.653894 7.856686 7.165454 34 H 3.560074 7.298613 6.073867 7.195858 6.511692 35 H 3.682925 6.199201 6.353585 4.603491 5.556718 26 27 28 29 30 26 H 0.000000 27 H 2.245721 0.000000 28 H 6.665186 5.176482 0.000000 29 H 7.145173 6.077380 1.767635 0.000000 30 H 5.752926 4.517388 1.771500 1.779932 0.000000 31 H 2.445740 3.903355 8.040823 8.670522 7.528936 32 H 3.049714 4.536288 7.606566 7.985286 7.137069 33 H 6.522294 7.377441 7.101985 5.934011 5.882848 34 H 5.805358 7.550244 9.116732 8.504668 8.106904 35 H 3.467902 5.574562 9.355254 9.584676 8.568305 31 32 33 34 35 31 H 0.000000 32 H 1.765036 0.000000 33 H 7.853525 6.688172 0.000000 34 H 6.094509 4.786998 3.732230 0.000000 35 H 2.359458 2.254010 7.144726 4.510782 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142598 -0.235437 0.700572 2 6 0 0.335288 0.062305 0.390924 3 6 0 -1.928986 1.105156 0.768904 4 7 0 -1.726680 -1.122250 -0.260401 5 8 0 0.457909 0.834023 -0.791078 6 8 0 1.043041 -1.119853 0.217712 7 6 0 -1.627593 2.037324 -0.421338 8 8 0 -1.616080 1.821031 1.965713 9 6 0 -2.709442 -1.999550 0.039204 10 6 0 -0.114855 2.143661 -0.729908 11 15 0 2.567980 -1.277770 -0.076696 12 8 0 -2.323048 1.505584 -1.551338 13 6 0 -3.439372 -2.630807 -1.104735 14 8 0 -3.027624 -2.261192 1.199795 15 6 0 0.656949 3.116822 0.173303 16 8 0 2.830312 -2.789385 0.146817 17 8 0 3.251309 -0.587930 1.131822 18 8 0 3.041496 -0.798867 -1.387473 19 8 0 2.000697 3.182674 -0.292247 20 1 0 -1.192202 -0.723247 1.680849 21 1 0 0.766331 0.598779 1.245425 22 1 0 -3.004156 0.889431 0.771004 23 1 0 -1.443796 -1.014416 -1.206945 24 1 0 -2.027137 3.035778 -0.198124 25 1 0 -1.890179 1.257987 2.709330 26 1 0 0.000440 2.530057 -1.749489 27 1 0 -2.129504 2.086618 -2.306232 28 1 0 -4.492526 -2.341964 -1.041415 29 1 0 -3.385697 -3.720088 -1.026117 30 1 0 -3.062624 -2.327910 -2.087070 31 1 0 0.174129 4.103154 0.115140 32 1 0 0.629751 2.805840 1.221818 33 1 0 2.517572 -3.363972 -0.539202 34 1 0 4.174474 -0.404956 1.019142 35 1 0 2.491748 3.725684 0.345793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3895406 0.2911751 0.2007832 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1887.8834330396 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.62987825 A.U. after 13 cycles Convg = 0.4327D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047756229 RMS 0.006971951 Step number 4 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.91D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00417 0.00501 0.01242 0.01299 Eigenvalues --- 0.01344 0.01374 0.01517 0.01643 0.02110 Eigenvalues --- 0.02204 0.02398 0.02701 0.02937 0.03294 Eigenvalues --- 0.04341 0.04478 0.04566 0.04732 0.05134 Eigenvalues --- 0.05146 0.05283 0.05473 0.05531 0.05541 Eigenvalues --- 0.05827 0.05925 0.06216 0.06630 0.06681 Eigenvalues --- 0.07298 0.07378 0.07430 0.08012 0.09175 Eigenvalues --- 0.10229 0.11086 0.11211 0.13653 0.14137 Eigenvalues --- 0.14290 0.14737 0.15397 0.15960 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16752 0.16982 0.17174 0.18701 Eigenvalues --- 0.19543 0.20270 0.21807 0.21866 0.21939 Eigenvalues --- 0.22031 0.24466 0.25009 0.25246 0.25491 Eigenvalues --- 0.25817 0.26800 0.27070 0.27470 0.34064 Eigenvalues --- 0.34148 0.34266 0.34409 0.34480 0.34493 Eigenvalues --- 0.34608 0.34651 0.34712 0.34923 0.37689 Eigenvalues --- 0.38516 0.39267 0.41030 0.41628 0.41929 Eigenvalues --- 0.45136 0.51205 0.51226 0.51424 0.54704 Eigenvalues --- 0.62059 0.65069 0.68502 0.76848 0.81261 Eigenvalues --- 0.92816 0.93678 1.00038 1.021061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.684 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.40165 -1.40165 Cosine: 0.684 > 0.500 Length: 1.462 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.12594999 RMS(Int)= 0.00565848 Iteration 2 RMS(Cart)= 0.00931802 RMS(Int)= 0.00100313 Iteration 3 RMS(Cart)= 0.00005262 RMS(Int)= 0.00100273 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90839 -0.00326 -0.02321 0.00122 -0.02226 2.88613 R2 2.93988 -0.00208 -0.00947 -0.00264 -0.01300 2.92688 R3 2.70637 0.00839 0.01627 0.00618 0.02245 2.72882 R4 2.07127 -0.00049 -0.00036 -0.00252 -0.00287 2.06839 R5 2.67763 -0.00528 -0.01744 0.00709 -0.01001 2.66762 R6 2.62421 0.01379 0.03157 0.00828 0.03986 2.66407 R7 2.07334 0.00033 -0.00168 -0.00011 -0.00179 2.07155 R8 2.91315 -0.00562 0.00478 -0.02091 -0.01648 2.89668 R9 2.70088 0.00118 -0.00507 0.00246 -0.00261 2.69827 R10 2.07228 0.00032 0.00083 -0.00043 0.00040 2.07268 R11 2.55305 0.01293 0.02324 -0.00080 0.02244 2.57549 R12 1.87797 0.01605 0.02703 0.00036 0.02739 1.90536 R13 2.70366 -0.00158 0.00265 0.00112 0.00465 2.70832 R14 2.95006 0.03809 0.05958 0.01373 0.07331 3.02337 R15 2.92444 -0.00281 -0.00171 -0.00812 -0.00945 2.91499 R16 2.70125 -0.00008 -0.00222 -0.00004 -0.00227 2.69899 R17 2.07558 0.00119 0.00344 0.00021 0.00365 2.07923 R18 1.83714 -0.00201 -0.00378 -0.00029 -0.00408 1.83306 R19 2.82821 0.01286 0.03447 0.00380 0.03828 2.86648 R20 2.32726 -0.00037 -0.00424 -0.00304 -0.00728 2.31998 R21 2.90214 -0.00340 -0.00982 0.00022 -0.00960 2.89254 R22 2.07194 0.00047 0.00211 -0.00078 0.00133 2.07327 R23 2.92984 0.04776 0.06875 0.01668 0.08543 3.01527 R24 2.92958 0.04617 0.06838 0.01698 0.08536 3.01495 R25 2.78483 0.00734 0.00554 -0.00443 0.00111 2.78594 R26 1.83695 -0.00231 -0.00427 -0.00032 -0.00460 1.83236 R27 2.06713 0.00030 0.00144 0.00055 0.00199 2.06912 R28 2.06629 0.00034 0.00132 -0.00049 0.00083 2.06712 R29 2.06894 0.00059 -0.00043 -0.00097 -0.00140 2.06754 R30 2.69028 -0.00085 -0.00666 -0.00412 -0.01078 2.67949 R31 2.07814 0.00176 0.00664 -0.00062 0.00601 2.08415 R32 2.06736 0.00215 0.00123 0.00631 0.00754 2.07490 R33 1.79134 0.02149 0.03371 0.00339 0.03710 1.82843 R34 1.79117 0.02145 0.03407 0.00362 0.03769 1.82886 R35 1.83516 -0.00229 -0.00528 0.00083 -0.00445 1.83071 A1 1.90448 -0.00197 -0.02137 -0.00406 -0.02860 1.87588 A2 1.95672 -0.00126 -0.01537 -0.00168 -0.01597 1.94075 A3 1.88546 0.00142 0.02916 0.00583 0.03619 1.92165 A4 1.93576 0.00346 0.01514 0.00316 0.01884 1.95459 A5 1.89795 -0.00094 0.01024 -0.00678 0.00475 1.90270 A6 1.88186 -0.00073 -0.01635 0.00350 -0.01351 1.86835 A7 1.93510 0.00244 -0.01342 0.00573 -0.01076 1.92434 A8 1.92817 -0.00533 -0.02710 0.00462 -0.02132 1.90685 A9 1.89142 0.00074 0.02342 -0.00591 0.01783 1.90925 A10 1.89177 0.00018 0.00708 -0.00945 -0.00193 1.88983 A11 1.92771 -0.00073 0.00934 -0.00348 0.00649 1.93420 A12 1.88932 0.00267 0.00106 0.00868 0.00962 1.89894 A13 1.96961 0.00055 -0.00048 -0.02802 -0.03250 1.93712 A14 1.93663 0.00038 -0.00824 0.00393 -0.00523 1.93140 A15 1.90304 -0.00112 -0.01052 0.00988 0.00025 1.90329 A16 1.87638 -0.00282 -0.01399 -0.01642 -0.03021 1.84618 A17 1.88822 -0.00052 0.00378 -0.00470 0.00046 1.88868 A18 1.88765 0.00368 0.03161 0.03773 0.06891 1.95657 A19 2.15312 -0.00550 -0.03343 -0.00294 -0.03641 2.11670 A20 2.04409 0.00165 0.00485 0.00298 0.00779 2.05188 A21 2.08145 0.00382 0.02801 -0.00091 0.02704 2.10849 A22 2.01334 -0.00382 -0.01985 -0.00560 -0.02717 1.98616 A23 2.22369 -0.00164 -0.03233 -0.02442 -0.05675 2.16694 A24 1.96775 -0.00068 0.01646 -0.04598 -0.03255 1.93520 A25 1.86533 -0.00254 -0.00691 -0.00726 -0.01271 1.85262 A26 1.89828 -0.00113 -0.01757 -0.00575 -0.02288 1.87540 A27 1.92145 0.00163 0.00826 0.01686 0.02494 1.94639 A28 1.91096 0.00059 -0.01292 0.01130 -0.00179 1.90918 A29 1.89846 0.00215 0.01289 0.03288 0.04491 1.94337 A30 1.86366 0.00142 0.01270 0.00048 0.01318 1.87684 A31 2.04786 -0.00579 -0.03186 0.00168 -0.03028 2.01757 A32 2.13517 -0.00040 0.00394 -0.00402 -0.00018 2.13499 A33 2.09983 0.00619 0.02846 0.00240 0.03077 2.13060 A34 1.91448 0.00193 0.02460 -0.01169 0.01108 1.92556 A35 1.98668 0.00108 0.01053 -0.01752 -0.00618 1.98050 A36 1.81392 -0.00177 -0.00989 0.00887 -0.00084 1.81308 A37 2.00152 -0.00385 -0.01676 -0.01406 -0.03063 1.97089 A38 1.88854 0.00067 -0.00319 0.01554 0.01286 1.90140 A39 1.84496 0.00212 -0.00696 0.02521 0.01798 1.86294 A40 1.80979 -0.00917 -0.06166 0.00674 -0.05813 1.75166 A41 1.81166 -0.00797 -0.05189 0.00903 -0.04652 1.76514 A42 2.03616 0.00571 0.04827 -0.00727 0.04179 2.07795 A43 1.82026 -0.00483 -0.04439 0.00908 -0.03926 1.78100 A44 1.97219 0.00613 0.04326 -0.00701 0.03699 2.00918 A45 1.99013 0.00705 0.04768 -0.00695 0.04113 2.03125 A46 1.86992 0.00131 0.01091 -0.00172 0.00919 1.87911 A47 1.89014 -0.00035 -0.00645 0.00999 0.00345 1.89359 A48 1.91908 -0.00096 -0.00820 -0.00818 -0.01644 1.90264 A49 1.98371 0.00129 0.00433 -0.00201 0.00230 1.98601 A50 1.88194 -0.00046 -0.00722 -0.00085 -0.00820 1.87375 A51 1.88619 0.00020 0.00891 0.00295 0.01182 1.89800 A52 1.89994 0.00020 0.00828 -0.00159 0.00668 1.90662 A53 1.88740 -0.00345 -0.01690 0.00635 -0.01055 1.87685 A54 1.89293 -0.00175 -0.01954 -0.00178 -0.02143 1.87151 A55 1.95094 -0.00098 -0.00075 -0.00489 -0.00560 1.94534 A56 1.93438 0.00242 0.01237 0.00287 0.01476 1.94914 A57 1.92840 0.00359 0.02820 -0.00221 0.02590 1.95430 A58 1.86997 0.00018 -0.00317 -0.00041 -0.00414 1.86583 A59 2.01621 -0.00412 -0.05132 -0.01219 -0.06351 1.95270 A60 2.00703 -0.00552 -0.05971 -0.00964 -0.06935 1.93768 A61 1.86324 0.00213 0.01669 0.00465 0.02133 1.88457 D1 -0.96095 -0.00263 -0.10931 0.02048 -0.08835 -1.04930 D2 -3.05859 -0.00095 -0.09078 0.02555 -0.06564 -3.12422 D3 1.15744 -0.00155 -0.09085 0.01590 -0.07548 1.08196 D4 1.19051 -0.00049 -0.11617 0.02048 -0.09478 1.09573 D5 -0.90713 0.00120 -0.09765 0.02554 -0.07207 -0.97920 D6 -2.97429 0.00060 -0.09772 0.01589 -0.08191 -3.05620 D7 -3.02160 -0.00123 -0.12648 0.02753 -0.09805 -3.11966 D8 1.16395 0.00045 -0.10796 0.03259 -0.07534 1.08861 D9 -0.90321 -0.00015 -0.10803 0.02294 -0.08518 -0.98840 D10 0.83056 0.00004 0.03629 0.08606 0.12157 0.95213 D11 -1.27663 0.00302 0.06078 0.12392 0.18456 -1.09207 D12 2.92923 -0.00103 0.03346 0.06886 0.10194 3.03117 D13 -1.33332 0.00067 0.06036 0.08887 0.14897 -1.18435 D14 2.84267 0.00365 0.08485 0.12672 0.21196 3.05463 D15 0.76535 -0.00040 0.05753 0.07167 0.12934 0.89469 D16 2.88335 0.00010 0.06518 0.08691 0.15130 3.03465 D17 0.77616 0.00308 0.08967 0.12476 0.21429 0.99045 D18 -1.30117 -0.00097 0.06235 0.06971 0.13167 -1.16950 D19 2.59679 0.00007 -0.01737 -0.01114 -0.02701 2.56977 D20 -0.64781 -0.00001 -0.02225 -0.02108 -0.04170 -0.68952 D21 -1.55265 -0.00087 -0.04492 -0.01529 -0.06168 -1.61433 D22 1.48594 -0.00095 -0.04981 -0.02523 -0.07637 1.40957 D23 0.52359 -0.00046 -0.03363 -0.01957 -0.05343 0.47016 D24 -2.72101 -0.00054 -0.03851 -0.02951 -0.06812 -2.78913 D25 1.11915 0.00122 0.06753 -0.05541 0.01083 1.12998 D26 -3.04486 -0.00375 0.02995 -0.05227 -0.02308 -3.06793 D27 -0.97775 -0.00082 0.04077 -0.04945 -0.00874 -0.98649 D28 -3.11490 -0.00021 -0.03862 -0.02247 -0.06196 3.10633 D29 1.04485 -0.00003 -0.00942 -0.02632 -0.03476 1.01008 D30 -1.04646 -0.00078 -0.02516 -0.02173 -0.04700 -1.09346 D31 -0.79723 0.00035 0.06044 -0.15786 -0.09668 -0.89392 D32 1.31622 0.00026 0.07598 -0.16970 -0.09346 1.22276 D33 -2.92015 0.00083 0.07821 -0.13793 -0.05936 -2.97951 D34 1.34399 -0.00080 0.03966 -0.18252 -0.14223 1.20176 D35 -2.82574 -0.00090 0.05520 -0.19436 -0.13900 -2.96475 D36 -0.77892 -0.00032 0.05744 -0.16259 -0.10491 -0.88383 D37 -2.90438 0.00176 0.07138 -0.14932 -0.07733 -2.98171 D38 -0.79093 0.00167 0.08692 -0.16117 -0.07410 -0.86503 D39 1.25589 0.00224 0.08915 -0.12939 -0.04000 1.21589 D40 -1.07386 -0.00088 -0.02996 -0.02517 -0.05690 -1.13075 D41 3.04788 0.00009 -0.01437 0.01828 0.00514 3.05302 D42 1.01270 0.00028 -0.02790 0.01290 -0.01446 0.99824 D43 2.90026 0.00381 0.15903 0.04050 0.19926 3.09952 D44 -0.21387 0.00368 0.14051 0.03741 0.17799 -0.03588 D45 -0.13624 0.00402 0.16531 0.05043 0.21567 0.07943 D46 3.03282 0.00389 0.14679 0.04734 0.19439 -3.05597 D47 -1.03735 0.00047 0.03823 -0.03367 0.00521 -1.03214 D48 1.23165 -0.00223 0.04508 -0.07797 -0.03223 1.19942 D49 -3.05336 -0.00026 0.03593 -0.05093 -0.01426 -3.06762 D50 2.92936 -0.00729 -0.08056 -0.01866 -0.09611 2.83326 D51 1.03125 0.00380 0.01307 -0.03389 -0.02372 1.00753 D52 -1.17368 -0.00285 -0.04049 -0.02717 -0.06787 -1.24155 D53 0.85087 0.00045 -0.09333 0.13852 0.04521 0.89608 D54 -1.41011 0.00047 -0.11574 0.18509 0.06935 -1.34076 D55 2.81889 -0.00030 -0.09417 0.15120 0.05692 2.87581 D56 -1.23030 0.00298 -0.10077 0.16623 0.06587 -1.16443 D57 2.79191 0.00301 -0.12318 0.21280 0.09001 2.88192 D58 0.73772 0.00223 -0.10161 0.17891 0.07759 0.81531 D59 2.96658 -0.00102 -0.11372 0.10844 -0.00529 2.96130 D60 0.70561 -0.00100 -0.13613 0.15502 0.01885 0.72446 D61 -1.34858 -0.00177 -0.11456 0.12113 0.00643 -1.34215 D62 -3.13346 0.00014 0.00219 0.01302 0.01639 -3.11708 D63 -0.99086 -0.00131 0.02280 -0.03761 -0.01674 -1.00760 D64 1.10302 0.00172 0.01985 0.00672 0.02733 1.13035 D65 -2.06163 -0.00057 -0.00666 -0.00061 -0.00735 -2.06898 D66 2.16926 0.00073 0.01058 -0.00080 0.00962 2.17888 D67 0.03455 0.00027 0.00286 0.00881 0.01158 0.04613 D68 1.05308 -0.00055 0.01090 0.00231 0.01336 1.06643 D69 -0.99921 0.00075 0.02814 0.00212 0.03033 -0.96889 D70 -3.13393 0.00029 0.02042 0.01173 0.03229 -3.10164 D71 0.99231 0.00047 0.07158 -0.01607 0.05582 1.04813 D72 3.09118 0.00038 0.06499 -0.00998 0.05547 -3.13653 D73 -1.13423 -0.00108 0.04814 -0.01448 0.03415 -1.10007 D74 -3.06614 0.00072 0.10113 -0.06160 0.03895 -3.02719 D75 -0.96727 0.00063 0.09454 -0.05552 0.03861 -0.92866 D76 1.09051 -0.00083 0.07769 -0.06001 0.01728 1.10779 D77 -0.98738 0.00078 0.08236 -0.03320 0.04909 -0.93829 D78 1.11149 0.00069 0.07577 -0.02711 0.04874 1.16024 D79 -3.11391 -0.00077 0.05892 -0.03161 0.02742 -3.08649 D80 1.30955 0.00709 0.06397 0.01083 0.07204 1.38159 D81 -3.08193 -0.00644 -0.03543 0.02610 -0.00676 -3.08868 D82 -0.91122 0.00266 0.01943 0.01952 0.03913 -0.87209 D83 -2.89472 -0.00556 -0.03537 0.02658 -0.00646 -2.90118 D84 1.49814 0.00886 0.07087 0.01298 0.08156 1.57970 D85 -0.66102 0.00035 0.01897 0.01954 0.03846 -0.62256 D86 -3.03817 -0.00060 -0.01621 0.00616 -0.01011 -3.04829 D87 1.17229 0.00223 0.01078 0.00276 0.01396 1.18625 D88 -0.89783 -0.00181 -0.01027 0.00286 -0.00777 -0.90560 Item Value Threshold Converged? Maximum Force 0.047756 0.002500 NO RMS Force 0.006972 0.001667 NO Maximum Displacement 0.555556 0.010000 NO RMS Displacement 0.128282 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527275 0.000000 3 C 1.548839 2.480433 0.000000 4 N 1.444031 2.452073 2.481745 0.000000 5 O 2.412093 1.411644 2.853698 2.894403 0.000000 6 O 2.395832 1.409763 3.731527 2.811936 2.286602 7 C 2.539547 2.878976 1.532856 3.059199 2.443224 8 O 2.449147 2.901920 1.427864 3.723924 3.439723 9 C 2.446693 3.672162 3.320614 1.362892 4.255227 10 C 2.917742 2.383173 2.532684 3.558999 1.433179 11 P 3.943682 2.660794 5.136992 4.314013 3.037919 12 O 2.965540 3.537588 2.367963 2.764578 2.955600 13 C 3.798684 4.829605 4.586499 2.438202 5.132687 14 O 2.776388 4.144880 3.515723 2.270266 4.992054 15 C 3.769171 3.024669 3.213628 4.767632 2.478835 16 O 4.762629 3.806306 6.158766 4.948169 4.451475 17 O 4.395554 3.024687 5.342661 5.193854 3.579239 18 O 4.742782 3.421364 5.776518 4.884795 3.155739 19 O 4.709595 3.587413 4.474867 5.606662 2.859426 20 H 1.094545 2.163265 2.168345 2.051837 3.354831 21 H 2.155468 1.096219 2.714771 3.388269 2.072330 22 H 2.170458 3.434407 1.096815 2.668492 3.814115 23 H 2.109341 2.632119 2.941459 1.008273 2.580881 24 H 3.468952 3.817452 2.138207 4.074359 3.378602 25 H 2.636527 3.277327 1.953029 3.929273 4.107091 26 H 3.831551 3.268240 3.460359 4.183737 2.003044 27 H 3.812360 4.127845 3.218498 3.572476 3.244976 28 H 4.399598 5.586599 4.880050 3.134675 5.827411 29 H 4.456548 5.405765 5.428963 3.177204 5.851612 30 H 4.001606 4.772651 4.787155 2.557768 4.800242 31 H 4.462863 3.981979 3.555784 5.417277 3.391683 32 H 3.463929 2.794886 2.958475 4.698595 2.796443 33 H 4.989560 4.191793 6.449906 4.891284 4.722126 34 H 5.302915 3.872160 6.178064 6.067864 4.203732 35 H 5.353210 4.232750 5.059153 6.378384 3.716378 6 7 8 9 10 6 O 0.000000 7 C 4.181014 0.000000 8 O 4.196848 2.361934 0.000000 9 C 3.823580 4.119048 4.524971 0.000000 10 C 3.595547 1.542545 2.939687 4.856408 0.000000 11 P 1.599899 5.340216 5.422710 5.326788 4.367273 12 O 4.570181 1.428242 3.585543 3.649061 2.456757 13 C 4.799209 5.060340 5.900442 1.516877 5.769223 14 O 4.332672 4.652962 4.471902 1.227678 5.502637 15 C 4.240647 2.561585 2.881395 6.027125 1.530666 16 O 2.454394 6.604886 6.475745 5.642567 5.821653 17 O 2.467998 5.649388 5.197110 6.230461 4.596629 18 O 2.650330 5.594378 6.194745 5.993761 4.421151 19 O 4.473654 3.769628 4.185146 6.937101 2.379354 20 H 2.677350 3.476891 2.672894 2.528232 3.894273 21 H 2.045788 3.229202 2.551478 4.507988 2.636228 22 H 4.545380 2.145607 2.102466 3.082666 3.465584 23 H 2.936296 3.005641 4.231087 2.069217 3.298311 24 H 5.178960 1.100283 2.495579 5.012833 2.171841 25 H 4.389542 3.211845 0.970014 4.504291 3.824814 26 H 4.289218 2.163761 3.968485 5.471279 1.097125 27 H 5.121510 1.954629 4.294264 4.487133 2.594927 28 H 5.738230 5.317602 6.209613 2.133896 6.250191 29 H 5.122900 6.027828 6.659248 2.139771 6.638808 30 H 4.702613 4.948127 6.157138 2.199292 5.479406 31 H 5.269933 2.716259 3.131756 6.607233 2.135265 32 H 4.018550 2.860570 2.229640 5.865935 2.185917 33 H 2.790519 6.846935 6.952152 5.470397 6.143957 34 H 3.332347 6.346859 5.980170 7.138598 5.152270 35 H 5.085913 4.490252 4.513850 7.679545 3.225172 11 12 13 14 15 11 P 0.000000 12 O 5.769390 0.000000 13 C 6.124451 4.204576 0.000000 14 O 5.880168 4.427496 2.405385 0.000000 15 C 4.761844 3.803071 7.107884 6.471192 0.000000 16 O 1.595615 6.918646 6.327996 6.059906 6.257918 17 O 1.595441 6.418911 7.265415 6.566161 4.466288 18 O 1.474256 5.854327 6.547725 6.762414 4.929794 19 O 4.501039 4.810819 7.925794 7.478133 1.417928 20 H 4.223272 3.951794 4.017115 2.382775 4.507304 21 H 2.941089 4.213878 5.786724 4.759816 2.673575 22 H 6.042250 2.505870 4.273859 3.109739 4.207128 23 H 4.225104 2.431428 2.585344 3.169624 4.684709 24 H 6.281626 2.096325 5.947980 5.418304 2.672685 25 H 5.672707 4.290021 5.964711 4.196083 3.748073 26 H 4.850348 2.611617 6.158363 6.261101 2.124607 27 H 6.139723 0.969641 4.852548 5.345567 3.926359 28 H 7.121299 4.347029 1.094934 2.728976 7.590850 29 H 6.351186 5.254087 1.093871 2.703683 7.930831 30 H 5.868889 3.943653 1.094095 3.313389 6.914933 31 H 5.858252 3.953784 7.657829 7.013941 1.102886 32 H 4.645562 4.223569 7.108766 6.118110 1.097988 33 H 2.152422 6.963006 5.936918 5.987651 6.776616 34 H 2.142376 7.126115 8.114239 7.517551 4.890560 35 H 5.011552 5.641754 8.748936 8.121120 1.948586 16 17 18 19 20 16 O 0.000000 17 O 2.480686 0.000000 18 O 2.591615 2.609444 0.000000 19 O 6.063946 4.096854 4.390782 0.000000 20 H 4.748592 4.513224 5.274002 5.440813 0.000000 21 H 4.091769 2.687353 3.844005 3.226303 2.469382 22 H 6.932300 6.334871 6.696463 5.512778 2.535931 23 H 4.996525 5.277437 4.487426 5.381562 2.937560 24 H 7.591215 6.417389 6.517374 3.975699 4.275552 25 H 6.530200 5.377481 6.624692 4.972476 2.447750 26 H 6.350184 5.219489 4.565750 2.534327 4.868421 27 H 7.379777 6.818075 5.999431 4.772917 4.844736 28 H 7.390943 8.198389 7.525858 8.520929 4.611900 29 H 6.278413 7.537585 6.848021 8.683213 4.478241 30 H 6.184896 7.138712 6.051442 7.604460 4.457340 31 H 7.351710 5.547455 5.971416 2.093360 5.199679 32 H 6.011135 4.116795 5.128938 2.093126 3.970018 33 H 0.967565 3.358393 2.777210 6.620579 5.026795 34 H 2.907646 0.967790 2.714745 4.250485 5.470492 35 H 6.513087 4.311377 5.000301 0.968770 5.965373 21 22 23 24 25 21 H 0.000000 22 H 3.739505 0.000000 23 H 3.682518 3.231042 0.000000 24 H 3.946022 2.508410 4.065943 0.000000 25 H 2.861893 2.327796 4.616790 3.380682 0.000000 26 H 3.624712 4.261260 3.682571 2.605999 4.880337 27 H 4.787957 3.419995 3.036826 2.367199 5.085852 28 H 6.495541 4.340490 3.299463 6.065583 6.264296 29 H 6.338489 5.146152 3.397885 6.946214 6.617176 30 H 5.817267 4.633458 2.262730 5.879762 6.375830 31 H 3.647718 4.382790 5.332019 2.370210 4.040640 32 H 2.111566 3.969268 4.839680 2.996322 2.946169 33 H 4.680781 7.140012 4.850871 7.887292 7.026770 34 H 3.513059 7.201574 6.063601 7.066782 6.209697 35 H 3.655944 6.092362 6.239879 4.559722 5.225685 26 27 28 29 30 26 H 0.000000 27 H 2.332659 0.000000 28 H 6.603722 4.971257 0.000000 29 H 7.064271 5.904893 1.763541 0.000000 30 H 5.694477 4.415448 1.779317 1.783929 0.000000 31 H 2.460359 3.961588 8.009653 8.555510 7.478936 32 H 3.057299 4.564259 7.610688 7.860197 7.070672 33 H 6.586246 7.399691 7.025424 5.793931 5.726596 34 H 5.648062 7.434292 9.061975 8.379780 7.915619 35 H 3.450759 5.635470 9.341735 9.484596 8.484627 31 32 33 34 35 31 H 0.000000 32 H 1.768095 0.000000 33 H 7.852572 6.620866 0.000000 34 H 5.943189 4.635660 3.762624 0.000000 35 H 2.388238 2.292404 7.162777 4.352521 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144918 -0.208521 0.733594 2 6 0 0.319951 0.076619 0.408906 3 6 0 -1.872107 1.154960 0.838568 4 7 0 -1.743419 -1.065207 -0.262955 5 8 0 0.422702 0.773673 -0.814326 6 8 0 1.014080 -1.143838 0.282019 7 6 0 -1.662210 1.988308 -0.430731 8 8 0 -1.332366 1.932826 1.907400 9 6 0 -2.714532 -1.962872 0.066608 10 6 0 -0.164011 2.080949 -0.786067 11 15 0 2.563112 -1.260645 -0.100778 12 8 0 -2.405763 1.336480 -1.461325 13 6 0 -3.292973 -2.756562 -1.089411 14 8 0 -3.102261 -2.116207 1.221315 15 6 0 0.597954 3.072280 0.096890 16 8 0 2.863851 -2.754496 0.372457 17 8 0 3.233977 -0.401048 1.063896 18 8 0 2.986607 -0.942832 -1.476670 19 8 0 1.913494 3.181765 -0.420688 20 1 0 -1.223097 -0.729228 1.693168 21 1 0 0.767940 0.654598 1.225571 22 1 0 -2.947944 0.978592 0.958869 23 1 0 -1.493688 -0.905143 -1.226609 24 1 0 -2.053413 2.997221 -0.231540 25 1 0 -1.524351 1.465056 2.735205 26 1 0 -0.064340 2.436591 -1.819153 27 1 0 -2.269892 1.834513 -2.282121 28 1 0 -4.362476 -2.533780 -1.162968 29 1 0 -3.196216 -3.824308 -0.872358 30 1 0 -2.821666 -2.540318 -2.052818 31 1 0 0.059723 4.033686 0.048269 32 1 0 0.595193 2.757687 1.148841 33 1 0 2.551204 -3.406321 -0.270627 34 1 0 4.156563 -0.195337 0.856203 35 1 0 2.426210 3.741070 0.181654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3943096 0.2958671 0.2045345 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1895.1583999016 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64317623 A.U. after 13 cycles Convg = 0.7149D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014100473 RMS 0.002380246 Step number 5 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.39D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00518 0.00628 0.01254 0.01299 Eigenvalues --- 0.01340 0.01374 0.01516 0.01616 0.02093 Eigenvalues --- 0.02204 0.02367 0.02643 0.03111 0.03386 Eigenvalues --- 0.04455 0.04675 0.04737 0.04979 0.05039 Eigenvalues --- 0.05198 0.05386 0.05468 0.05526 0.05734 Eigenvalues --- 0.05956 0.06006 0.06372 0.06452 0.06991 Eigenvalues --- 0.07129 0.07329 0.07424 0.08080 0.08999 Eigenvalues --- 0.09823 0.10754 0.11033 0.13581 0.13658 Eigenvalues --- 0.13856 0.14395 0.15059 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16221 0.16769 0.17614 0.18291 Eigenvalues --- 0.19253 0.20883 0.21488 0.21701 0.21805 Eigenvalues --- 0.22000 0.24355 0.25017 0.25185 0.25494 Eigenvalues --- 0.25738 0.26944 0.27294 0.28214 0.34064 Eigenvalues --- 0.34146 0.34266 0.34409 0.34480 0.34493 Eigenvalues --- 0.34607 0.34650 0.34706 0.35026 0.37884 Eigenvalues --- 0.38366 0.39261 0.41056 0.41652 0.41938 Eigenvalues --- 0.45010 0.51164 0.51224 0.51424 0.52577 Eigenvalues --- 0.60597 0.62650 0.67379 0.76846 0.81334 Eigenvalues --- 0.92709 0.93621 1.00029 1.020671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.165 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92832 0.07168 Cosine: 0.994 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.16296623 RMS(Int)= 0.00797092 Iteration 2 RMS(Cart)= 0.01342931 RMS(Int)= 0.00099535 Iteration 3 RMS(Cart)= 0.00011876 RMS(Int)= 0.00099202 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00099202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88613 0.00341 0.00115 -0.00511 -0.00304 2.88309 R2 2.92688 0.00390 0.00067 0.01127 0.01107 2.93795 R3 2.72882 0.00070 -0.00116 0.01273 0.01157 2.74039 R4 2.06839 0.00015 0.00015 -0.00135 -0.00120 2.06719 R5 2.66762 0.00269 0.00052 -0.01000 -0.00805 2.65957 R6 2.66407 0.00300 -0.00207 0.02231 0.02024 2.68431 R7 2.07155 -0.00112 0.00009 -0.00267 -0.00258 2.06898 R8 2.89668 0.00810 0.00085 0.02087 0.02015 2.91682 R9 2.69827 0.00007 0.00014 0.00056 0.00070 2.69897 R10 2.07268 0.00006 -0.00002 0.00035 0.00033 2.07301 R11 2.57549 0.00167 -0.00116 0.01325 0.01209 2.58758 R12 1.90536 0.00066 -0.00142 0.01443 0.01301 1.91837 R13 2.70832 0.00223 -0.00024 -0.00090 -0.00009 2.70822 R14 3.02337 0.01059 -0.00380 0.04456 0.04076 3.06413 R15 2.91499 0.00444 0.00049 0.00867 0.00845 2.92343 R16 2.69899 -0.00232 0.00012 -0.00442 -0.00431 2.69468 R17 2.07923 -0.00000 -0.00019 0.00183 0.00164 2.08087 R18 1.83306 0.00056 0.00021 -0.00147 -0.00126 1.83180 R19 2.86648 0.00186 -0.00199 0.02150 0.01951 2.88599 R20 2.31998 0.00134 0.00038 -0.00221 -0.00183 2.31814 R21 2.89254 0.00237 0.00050 0.00075 0.00125 2.89379 R22 2.07327 -0.00000 -0.00007 0.00058 0.00051 2.07378 R23 3.01527 0.01410 -0.00443 0.05232 0.04789 3.06316 R24 3.01495 0.01292 -0.00443 0.05129 0.04687 3.06181 R25 2.78594 0.00168 -0.00006 0.00343 0.00338 2.78932 R26 1.83236 0.00073 0.00024 -0.00157 -0.00134 1.83102 R27 2.06912 -0.00007 -0.00010 0.00076 0.00065 2.06978 R28 2.06712 0.00014 -0.00004 0.00067 0.00062 2.06774 R29 2.06754 0.00011 0.00007 -0.00029 -0.00021 2.06733 R30 2.67949 0.00189 0.00056 -0.00134 -0.00078 2.67871 R31 2.08415 0.00037 -0.00031 0.00339 0.00308 2.08723 R32 2.07490 -0.00376 -0.00039 -0.00285 -0.00324 2.07166 R33 1.82843 0.00311 -0.00192 0.02102 0.01909 1.84753 R34 1.82886 0.00307 -0.00196 0.02124 0.01928 1.84814 R35 1.83071 -0.00030 0.00023 -0.00269 -0.00246 1.82825 A1 1.87588 0.00049 0.00148 0.01783 0.01637 1.89225 A2 1.94075 -0.00210 0.00083 -0.00615 -0.00484 1.93591 A3 1.92165 0.00161 -0.00188 0.00555 0.00451 1.92617 A4 1.95459 0.00187 -0.00098 0.02054 0.02027 1.97486 A5 1.90270 -0.00042 -0.00025 -0.01048 -0.00963 1.89307 A6 1.86835 -0.00140 0.00070 -0.02754 -0.02747 1.84088 A7 1.92434 -0.00021 0.00056 -0.00011 -0.00106 1.92328 A8 1.90685 -0.00222 0.00111 -0.02092 -0.01925 1.88759 A9 1.90925 0.00237 -0.00092 0.02170 0.02084 1.93008 A10 1.88983 0.00075 0.00010 -0.01009 -0.00933 1.88050 A11 1.93420 -0.00066 -0.00034 0.00407 0.00369 1.93788 A12 1.89894 -0.00009 -0.00050 0.00460 0.00406 1.90300 A13 1.93712 -0.00156 0.00169 0.04232 0.03798 1.97509 A14 1.93140 0.00075 0.00027 0.00299 0.00404 1.93544 A15 1.90329 0.00028 -0.00001 -0.02323 -0.02125 1.88205 A16 1.84618 0.00222 0.00157 0.00435 0.00719 1.85337 A17 1.88868 0.00172 -0.00002 -0.01491 -0.01281 1.87587 A18 1.95657 -0.00339 -0.00357 -0.00978 -0.01451 1.94206 A19 2.11670 0.00047 0.00189 -0.01556 -0.01379 2.10292 A20 2.05188 -0.00080 -0.00040 0.00076 0.00025 2.05213 A21 2.10849 0.00026 -0.00140 0.01188 0.01036 2.11884 A22 1.98616 0.00212 0.00141 -0.01103 -0.01182 1.97434 A23 2.16694 -0.00121 0.00294 -0.03093 -0.02799 2.13895 A24 1.93520 0.00297 0.00169 0.04999 0.04587 1.98107 A25 1.85262 0.00056 0.00066 -0.00616 -0.00390 1.84872 A26 1.87540 0.00036 0.00119 -0.01584 -0.01292 1.86248 A27 1.94639 -0.00281 -0.00129 -0.00640 -0.00663 1.93976 A28 1.90918 0.00033 0.00009 -0.00952 -0.00762 1.90156 A29 1.94337 -0.00123 -0.00233 -0.01132 -0.01489 1.92848 A30 1.87684 0.00058 -0.00068 0.00811 0.00743 1.88427 A31 2.01757 -0.00034 0.00157 -0.01423 -0.01267 2.00490 A32 2.13499 0.00071 0.00001 0.00074 0.00074 2.13574 A33 2.13060 -0.00037 -0.00160 0.01355 0.01194 2.14254 A34 1.92556 -0.00340 -0.00057 0.01756 0.01400 1.93956 A35 1.98050 -0.00108 0.00032 0.00742 0.00811 1.98861 A36 1.81308 0.00158 0.00004 -0.02049 -0.01965 1.79343 A37 1.97089 0.00727 0.00159 0.01988 0.02190 1.99279 A38 1.90140 -0.00103 -0.00067 -0.01225 -0.01197 1.88943 A39 1.86294 -0.00391 -0.00093 -0.01829 -0.01974 1.84321 A40 1.75166 -0.00029 0.00302 -0.02840 -0.02554 1.72612 A41 1.76514 0.00020 0.00241 -0.02135 -0.01914 1.74600 A42 2.07795 -0.00010 -0.00217 0.01813 0.01600 2.09394 A43 1.78100 -0.00001 0.00204 -0.01940 -0.01756 1.76344 A44 2.00918 -0.00035 -0.00192 0.01619 0.01432 2.02351 A45 2.03125 0.00052 -0.00213 0.02174 0.01961 2.05086 A46 1.87911 -0.00028 -0.00048 0.00285 0.00237 1.88149 A47 1.89359 0.00054 -0.00018 0.00478 0.00459 1.89818 A48 1.90264 -0.00025 0.00085 -0.00951 -0.00866 1.89398 A49 1.98601 -0.00016 -0.00012 0.00019 0.00006 1.98607 A50 1.87375 -0.00013 0.00043 -0.00400 -0.00357 1.87018 A51 1.89800 0.00004 -0.00061 0.00662 0.00599 1.90400 A52 1.90662 -0.00003 -0.00035 0.00171 0.00135 1.90797 A53 1.87685 -0.00154 0.00055 -0.00964 -0.00911 1.86774 A54 1.87151 0.00049 0.00111 -0.00987 -0.00879 1.86272 A55 1.94534 0.00088 0.00029 0.00180 0.00211 1.94745 A56 1.94914 -0.00008 -0.00077 0.00266 0.00182 1.95095 A57 1.95430 0.00059 -0.00134 0.01599 0.01465 1.96895 A58 1.86583 -0.00031 0.00021 -0.00182 -0.00161 1.86422 A59 1.95270 -0.00025 0.00329 -0.03249 -0.02920 1.92350 A60 1.93768 0.00011 0.00360 -0.03341 -0.02981 1.90786 A61 1.88457 -0.00086 -0.00111 0.00629 0.00518 1.88975 D1 -1.04930 -0.00018 0.00458 -0.00483 0.00069 -1.04861 D2 -3.12422 0.00039 0.00340 0.02044 0.02419 -3.10004 D3 1.08196 0.00042 0.00392 0.01442 0.01859 1.10055 D4 1.09573 0.00116 0.00492 0.02869 0.03409 1.12982 D5 -0.97920 0.00173 0.00374 0.05396 0.05759 -0.92161 D6 -3.05620 0.00176 0.00425 0.04794 0.05199 -3.00421 D7 -3.11966 -0.00087 0.00509 -0.00583 -0.00002 -3.11967 D8 1.08861 -0.00029 0.00391 0.01945 0.02348 1.11208 D9 -0.98840 -0.00027 0.00442 0.01343 0.01788 -0.97052 D10 0.95213 -0.00281 -0.00631 -0.12757 -0.13409 0.81804 D11 -1.09207 -0.00506 -0.00957 -0.16107 -0.17042 -1.26249 D12 3.03117 -0.00147 -0.00529 -0.13484 -0.14072 2.89045 D13 -1.18435 -0.00171 -0.00773 -0.14491 -0.15279 -1.33714 D14 3.05463 -0.00395 -0.01099 -0.17840 -0.18912 2.86551 D15 0.89469 -0.00036 -0.00671 -0.15217 -0.15942 0.73526 D16 3.03465 -0.00084 -0.00785 -0.11656 -0.12473 2.90992 D17 0.99045 -0.00309 -0.01112 -0.15005 -0.16106 0.82939 D18 -1.16950 0.00050 -0.00683 -0.12382 -0.13136 -1.30086 D19 2.56977 -0.00033 0.00140 -0.04480 -0.04213 2.52764 D20 -0.68952 -0.00099 0.00216 -0.07198 -0.06847 -0.75798 D21 -1.61433 0.00012 0.00320 -0.01223 -0.01026 -1.62459 D22 1.40957 -0.00054 0.00396 -0.03941 -0.03660 1.37297 D23 0.47016 -0.00020 0.00277 -0.03069 -0.02807 0.44209 D24 -2.78913 -0.00085 0.00353 -0.05786 -0.05441 -2.84354 D25 1.12998 0.00319 -0.00056 0.06811 0.06687 1.19685 D26 -3.06793 0.00082 0.00120 0.03641 0.03741 -3.03052 D27 -0.98649 0.00078 0.00045 0.03817 0.03874 -0.94775 D28 3.10633 -0.00126 0.00321 -0.04693 -0.04400 3.06233 D29 1.01008 -0.00016 0.00180 -0.02856 -0.02647 0.98361 D30 -1.09346 0.00025 0.00244 -0.03021 -0.02777 -1.12123 D31 -0.89392 0.00191 0.00502 0.18686 0.19225 -0.70167 D32 1.22276 0.00054 0.00485 0.20379 0.20860 1.43137 D33 -2.97951 -0.00042 0.00308 0.17936 0.18302 -2.79649 D34 1.20176 0.00330 0.00738 0.21632 0.22377 1.42553 D35 -2.96475 0.00193 0.00721 0.23325 0.24013 -2.72462 D36 -0.88383 0.00097 0.00544 0.20881 0.21454 -0.66929 D37 -2.98171 0.00142 0.00401 0.19946 0.20406 -2.77764 D38 -0.86503 0.00005 0.00384 0.21639 0.22042 -0.64461 D39 1.21589 -0.00091 0.00207 0.19195 0.19483 1.41072 D40 -1.13075 0.00004 0.00295 0.00143 0.00171 -1.12904 D41 3.05302 0.00017 -0.00027 -0.05364 -0.05116 3.00185 D42 0.99824 -0.00144 0.00075 -0.03313 -0.03245 0.96578 D43 3.09952 -0.00001 -0.01034 0.08462 0.07422 -3.10944 D44 -0.03588 -0.00010 -0.00923 0.07383 0.06456 0.02868 D45 0.07943 0.00074 -0.01119 0.11350 0.10234 0.18177 D46 -3.05597 0.00065 -0.01008 0.10270 0.09268 -2.96329 D47 -1.03214 -0.00094 -0.00027 0.00562 0.00614 -1.02600 D48 1.19942 0.00521 0.00167 0.05328 0.05558 1.25501 D49 -3.06762 0.00098 0.00074 0.02277 0.02430 -3.04332 D50 2.83326 -0.00115 0.00499 -0.06057 -0.05541 2.77784 D51 1.00753 -0.00111 0.00123 -0.02800 -0.02692 0.98060 D52 -1.24155 -0.00191 0.00352 -0.05124 -0.04774 -1.28929 D53 0.89608 -0.00134 -0.00234 -0.12795 -0.13044 0.76563 D54 -1.34076 -0.00291 -0.00360 -0.16849 -0.17243 -1.51319 D55 2.87581 -0.00184 -0.00295 -0.14977 -0.15311 2.72270 D56 -1.16443 -0.00216 -0.00342 -0.14863 -0.15164 -1.31607 D57 2.88192 -0.00373 -0.00467 -0.18917 -0.19363 2.68830 D58 0.81531 -0.00266 -0.00402 -0.17045 -0.17430 0.64100 D59 2.96130 0.00110 0.00027 -0.12309 -0.12317 2.83813 D60 0.72446 -0.00047 -0.00098 -0.16363 -0.16516 0.55930 D61 -1.34215 0.00060 -0.00033 -0.14491 -0.14584 -1.48799 D62 -3.11708 -0.00095 -0.00085 -0.03424 -0.03238 3.13373 D63 -1.00760 0.00140 0.00087 0.01910 0.01733 -0.99027 D64 1.13035 -0.00107 -0.00142 -0.00587 -0.00735 1.12299 D65 -2.06898 -0.00013 0.00038 -0.00411 -0.00375 -2.07273 D66 2.17888 -0.00014 -0.00050 0.00320 0.00270 2.18158 D67 0.04613 0.00020 -0.00060 0.00789 0.00728 0.05341 D68 1.06643 -0.00003 -0.00069 0.00660 0.00591 1.07234 D69 -0.96889 -0.00004 -0.00157 0.01392 0.01236 -0.95653 D70 -3.10164 0.00030 -0.00167 0.01860 0.01694 -3.08470 D71 1.04813 0.00000 -0.00290 0.06418 0.06218 1.11031 D72 -3.13653 -0.00065 -0.00288 0.05670 0.05476 -3.08177 D73 -1.10007 -0.00026 -0.00177 0.04960 0.04875 -1.05132 D74 -3.02719 0.00060 -0.00202 0.11168 0.10877 -2.91842 D75 -0.92866 -0.00005 -0.00200 0.10419 0.10134 -0.82732 D76 1.10779 0.00034 -0.00090 0.09710 0.09533 1.20313 D77 -0.93829 0.00103 -0.00255 0.09619 0.09357 -0.84472 D78 1.16024 0.00037 -0.00253 0.08870 0.08614 1.24638 D79 -3.08649 0.00077 -0.00142 0.08161 0.08013 -3.00636 D80 1.38159 0.00077 -0.00374 0.04360 0.03971 1.42130 D81 -3.08868 0.00091 0.00035 0.00898 0.00947 -3.07921 D82 -0.87209 0.00134 -0.00203 0.03206 0.03004 -0.84205 D83 -2.90118 0.00096 0.00034 0.01134 0.01179 -2.88939 D84 1.57970 0.00121 -0.00423 0.05181 0.04746 1.62716 D85 -0.62256 0.00135 -0.00200 0.03239 0.03040 -0.59216 D86 -3.04829 -0.00022 0.00052 -0.00510 -0.00457 -3.05285 D87 1.18625 0.00016 -0.00072 0.01128 0.01057 1.19682 D88 -0.90560 0.00021 0.00040 0.00073 0.00111 -0.90449 Item Value Threshold Converged? Maximum Force 0.014100 0.002500 NO RMS Force 0.002380 0.001667 NO Maximum Displacement 0.703666 0.010000 NO RMS Displacement 0.165514 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525664 0.000000 3 C 1.554695 2.498712 0.000000 4 N 1.450151 2.451639 2.508545 0.000000 5 O 2.406434 1.407384 2.870641 2.906825 0.000000 6 O 2.386557 1.420473 3.744981 2.761551 2.284088 7 C 2.586013 2.879352 1.543517 3.221697 2.458748 8 O 2.457769 3.030836 1.428233 3.731044 3.615505 9 C 2.448020 3.661454 3.348629 1.369289 4.271113 10 C 2.939876 2.370366 2.584673 3.638381 1.433129 11 P 3.947557 2.669377 5.160497 4.270792 3.007231 12 O 3.140429 3.667938 2.371400 3.120677 3.050463 13 C 3.806645 4.810278 4.655380 2.442622 5.156593 14 O 2.770213 4.131537 3.506255 2.275586 4.993608 15 C 3.864779 3.050594 3.392739 4.884089 2.485916 16 O 4.767871 3.812284 6.179467 4.916927 4.450070 17 O 4.385899 2.995358 5.347714 5.155648 3.503368 18 O 4.752869 3.460127 5.813162 4.838396 3.166306 19 O 4.827510 3.681622 4.649238 5.700673 2.892023 20 H 1.093912 2.164641 2.165880 2.036195 3.350730 21 H 2.168179 1.094856 2.761347 3.396039 2.070140 22 H 2.159877 3.426924 1.096989 2.618871 3.766093 23 H 2.120512 2.655882 2.958946 1.015159 2.612826 24 H 3.478786 3.761327 2.138336 4.238300 3.375070 25 H 2.649592 3.441515 1.957885 3.882426 4.285365 26 H 3.824056 3.246929 3.473745 4.226159 1.988126 27 H 3.978413 4.254124 3.224377 3.938039 3.356917 28 H 4.431989 5.592999 4.982775 3.144400 5.868897 29 H 4.442017 5.359915 5.467892 3.178650 5.859332 30 H 4.005641 4.745179 4.869366 2.556587 4.825620 31 H 4.517155 3.974917 3.680727 5.522406 3.392506 32 H 3.609194 2.813675 3.231563 4.850015 2.785633 33 H 5.005226 4.213816 6.479925 4.865821 4.740967 34 H 5.292322 3.843189 6.180937 6.023420 4.113142 35 H 5.499822 4.333532 5.279837 6.492537 3.743714 6 7 8 9 10 6 O 0.000000 7 C 4.206133 0.000000 8 O 4.308222 2.377323 0.000000 9 C 3.752320 4.307228 4.460698 0.000000 10 C 3.589779 1.547014 3.142912 4.949718 0.000000 11 P 1.621470 5.334944 5.592283 5.267085 4.318517 12 O 4.758760 1.425963 3.555789 4.050622 2.453123 13 C 4.677077 5.333980 5.887241 1.527202 5.909226 14 O 4.289601 4.770422 4.317168 1.226708 5.556386 15 C 4.246860 2.584337 3.289664 6.159912 1.531326 16 O 2.463706 6.630991 6.581956 5.577089 5.800401 17 O 2.483991 5.558578 5.360721 6.181444 4.471200 18 O 2.683159 5.622577 6.415356 5.929663 4.416602 19 O 4.546258 3.770293 4.640276 7.042731 2.371619 20 H 2.676678 3.499763 2.607213 2.488517 3.905383 21 H 2.056903 3.191228 2.739443 4.498999 2.606490 22 H 4.520735 2.145458 2.092854 3.065973 3.475914 23 H 2.917299 3.178553 4.282021 2.086621 3.392891 24 H 5.150739 1.101149 2.413500 5.219667 2.170769 25 H 4.532197 3.226369 0.969346 4.351341 4.020941 26 H 4.271648 2.158983 4.152710 5.536750 1.097395 27 H 5.320736 1.953714 4.273122 4.915342 2.582985 28 H 5.638453 5.631249 6.220208 2.146571 6.425466 29 H 4.976659 6.268226 6.594629 2.142674 6.749452 30 H 4.552762 5.254407 6.195967 2.208441 5.638413 31 H 5.258995 2.693371 3.441247 6.735453 2.130365 32 H 3.998637 2.931259 2.763453 6.036190 2.186712 33 H 2.802170 6.913238 7.057101 5.407376 6.154377 34 H 3.348383 6.234768 6.166353 7.087395 5.002067 35 H 5.157442 4.505180 5.033538 7.808854 3.220615 11 12 13 14 15 11 P 0.000000 12 O 5.912241 0.000000 13 C 5.988051 4.723964 0.000000 14 O 5.860704 4.727764 2.421689 0.000000 15 C 4.690181 3.780101 7.265274 6.584836 0.000000 16 O 1.620954 7.141403 6.171081 6.034208 6.197167 17 O 1.620242 6.462440 7.158391 6.550097 4.304108 18 O 1.476042 5.993493 6.400747 6.734928 4.892093 19 O 4.493003 4.743542 8.018745 7.590537 1.417515 20 H 4.251598 4.115010 3.977594 2.344003 4.599818 21 H 2.955042 4.283371 5.769535 4.744974 2.695482 22 H 6.026321 2.410011 4.284112 3.104198 4.388029 23 H 4.196496 2.800682 2.600651 3.181055 4.795265 24 H 6.218424 2.084556 6.283307 5.534380 2.641958 25 H 5.896865 4.253410 5.842232 3.948309 4.178274 26 H 4.788588 2.533284 6.277599 6.289008 2.110334 27 H 6.287515 0.968934 5.443959 5.663756 3.833229 28 H 7.002831 4.859726 1.095279 2.754016 7.807882 29 H 6.191894 5.763545 1.094201 2.711235 8.042289 30 H 5.685681 4.514441 1.093982 3.325253 7.069717 31 H 5.787998 3.848946 7.842211 7.104106 1.104517 32 H 4.524241 4.286655 7.289048 6.283530 1.096276 33 H 2.162912 7.237126 5.766847 5.968971 6.746024 34 H 2.151690 7.131923 7.997316 7.505282 4.685659 35 H 4.985484 5.583582 8.857261 8.267420 1.950748 16 17 18 19 20 16 O 0.000000 17 O 2.501663 0.000000 18 O 2.626643 2.648190 0.000000 19 O 6.070526 4.048403 4.383363 0.000000 20 H 4.761301 4.538729 5.301816 5.581479 0.000000 21 H 4.075481 2.652885 3.899688 3.368921 2.482847 22 H 6.926404 6.341976 6.657491 5.659124 2.567862 23 H 4.999925 5.252268 4.448346 5.453238 2.937293 24 H 7.548674 6.232958 6.515740 3.931480 4.243925 25 H 6.679088 5.647883 6.875857 5.482655 2.394104 26 H 6.328021 5.094169 4.542822 2.464889 4.857274 27 H 7.619816 6.835758 6.161588 4.619535 4.997598 28 H 7.248557 8.119849 7.384975 8.657086 4.602724 29 H 6.085575 7.397913 6.688381 8.743347 4.407479 30 H 5.984141 6.992801 5.855284 7.675687 4.413410 31 H 7.287045 5.378781 5.950458 2.095528 5.242921 32 H 5.888128 3.880504 5.040354 2.101472 4.114885 33 H 0.977668 3.380970 2.786404 6.633706 5.045123 34 H 2.937532 0.977993 2.730068 4.140639 5.502242 35 H 6.492532 4.244827 4.963867 0.967469 6.143103 21 22 23 24 25 21 H 0.000000 22 H 3.797491 0.000000 23 H 3.711384 3.129681 0.000000 24 H 3.821520 2.578744 4.257816 0.000000 25 H 3.133551 2.310658 4.612059 3.311971 0.000000 26 H 3.601345 4.206205 3.735431 2.654530 5.049980 27 H 4.834732 3.340230 3.446583 2.352312 5.056076 28 H 6.517851 4.386724 3.293643 6.476027 6.152350 29 H 6.278212 5.146097 3.432490 7.231714 6.441810 30 H 5.792887 4.635056 2.277691 6.262038 6.308197 31 H 3.623084 4.533545 5.439677 2.300232 4.374241 32 H 2.109131 4.284375 4.975811 2.984861 3.525467 33 H 4.681801 7.125830 4.860274 7.901054 7.151383 34 H 3.488024 7.202125 6.024505 6.860073 6.510165 35 H 3.812503 6.311390 6.324304 4.517205 5.830747 26 27 28 29 30 26 H 0.000000 27 H 2.256678 0.000000 28 H 6.749575 5.562845 0.000000 29 H 7.166447 6.494228 1.761769 0.000000 30 H 5.839629 5.088552 1.783320 1.784958 0.000000 31 H 2.474263 3.780858 8.261479 8.691999 7.677571 32 H 3.043620 4.547787 7.868576 7.979770 7.233141 33 H 6.591644 7.707074 6.860920 5.593428 5.506297 34 H 5.490642 7.406056 8.971241 8.233643 7.752932 35 H 3.389678 5.473798 9.505807 9.551030 8.561696 31 32 33 34 35 31 H 0.000000 32 H 1.766977 0.000000 33 H 7.823338 6.536288 0.000000 34 H 5.737770 4.357215 3.786262 0.000000 35 H 2.397403 2.307066 7.147916 4.210524 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198342 -0.206010 0.681066 2 6 0 0.282340 0.065920 0.433502 3 6 0 -1.939560 1.157539 0.772755 4 7 0 -1.741331 -1.082678 -0.338519 5 8 0 0.451342 0.776350 -0.769601 6 8 0 0.944597 -1.183116 0.295411 7 6 0 -1.557498 2.133697 -0.360200 8 8 0 -1.627703 1.825535 1.996020 9 6 0 -2.702923 -2.004624 -0.021805 10 6 0 -0.049797 2.117513 -0.706360 11 15 0 2.516412 -1.299859 -0.085290 12 8 0 -2.347592 1.755573 -1.485431 13 6 0 -3.151464 -2.889643 -1.182794 14 8 0 -3.163469 -2.110794 1.110201 15 6 0 0.800756 3.058856 0.151190 16 8 0 2.795980 -2.800151 0.461025 17 8 0 3.162176 -0.410801 1.105404 18 8 0 2.963960 -1.020920 -1.463910 19 8 0 2.070340 3.154185 -0.472041 20 1 0 -1.334572 -0.738696 1.626758 21 1 0 0.719853 0.610783 1.276363 22 1 0 -3.015634 0.961227 0.689629 23 1 0 -1.479837 -0.900992 -1.302448 24 1 0 -1.834585 3.142305 -0.016019 25 1 0 -1.974035 1.289798 2.725864 26 1 0 0.069693 2.469765 -1.738792 27 1 0 -2.133663 2.358064 -2.213492 28 1 0 -4.220467 -2.726928 -1.357134 29 1 0 -3.028000 -3.936564 -0.889551 30 1 0 -2.605427 -2.707577 -2.113112 31 1 0 0.278583 4.031992 0.168507 32 1 0 0.861970 2.713338 1.189790 33 1 0 2.501996 -3.459786 -0.197983 34 1 0 4.090134 -0.196974 0.882601 35 1 0 2.649012 3.680516 0.097268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3794789 0.2968537 0.2014548 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1879.6602458629 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64440676 A.U. after 13 cycles Convg = 0.5765D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005459739 RMS 0.001463882 Step number 6 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00233 0.00506 0.00919 0.01285 0.01306 Eigenvalues --- 0.01349 0.01374 0.01516 0.01618 0.02087 Eigenvalues --- 0.02211 0.02375 0.02751 0.03005 0.03390 Eigenvalues --- 0.04360 0.04554 0.04682 0.04849 0.05004 Eigenvalues --- 0.05249 0.05386 0.05431 0.05521 0.05563 Eigenvalues --- 0.06050 0.06093 0.06238 0.06697 0.06974 Eigenvalues --- 0.07235 0.07355 0.07422 0.08109 0.09145 Eigenvalues --- 0.10525 0.10933 0.11165 0.13546 0.13563 Eigenvalues --- 0.14257 0.14295 0.15480 0.15903 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16016 Eigenvalues --- 0.16025 0.16725 0.17552 0.18110 0.18912 Eigenvalues --- 0.19685 0.20801 0.21350 0.21614 0.21943 Eigenvalues --- 0.22027 0.24369 0.25016 0.25210 0.25587 Eigenvalues --- 0.25899 0.27024 0.27363 0.28185 0.34065 Eigenvalues --- 0.34146 0.34266 0.34410 0.34483 0.34493 Eigenvalues --- 0.34607 0.34650 0.34718 0.35100 0.37712 Eigenvalues --- 0.38431 0.39341 0.41056 0.41639 0.41948 Eigenvalues --- 0.45083 0.51208 0.51237 0.51434 0.52840 Eigenvalues --- 0.61152 0.62532 0.67337 0.76846 0.81247 Eigenvalues --- 0.92681 0.93653 1.00023 1.021911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.407 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06476128 RMS(Int)= 0.00100829 Iteration 2 RMS(Cart)= 0.00172289 RMS(Int)= 0.00008281 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00008281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88309 0.00064 0.00000 0.00620 0.00622 2.88931 R2 2.93795 -0.00158 0.00000 -0.00472 -0.00475 2.93320 R3 2.74039 -0.00186 0.00000 -0.00486 -0.00486 2.73553 R4 2.06719 0.00020 0.00000 0.00089 0.00089 2.06809 R5 2.65957 0.00172 0.00000 0.00598 0.00606 2.66563 R6 2.68431 -0.00139 0.00000 -0.00573 -0.00573 2.67858 R7 2.06898 -0.00003 0.00000 0.00002 0.00002 2.06900 R8 2.91682 -0.00182 0.00000 -0.00418 -0.00426 2.91257 R9 2.69897 -0.00092 0.00000 -0.00095 -0.00095 2.69802 R10 2.07301 -0.00016 0.00000 -0.00026 -0.00026 2.07275 R11 2.58758 -0.00196 0.00000 -0.00352 -0.00352 2.58406 R12 1.91837 -0.00431 0.00000 -0.00681 -0.00681 1.91157 R13 2.70822 0.00066 0.00000 0.00268 0.00272 2.71094 R14 3.06413 -0.00196 0.00000 -0.00884 -0.00884 3.05529 R15 2.92343 -0.00076 0.00000 -0.00005 -0.00007 2.92337 R16 2.69468 0.00042 0.00000 0.00056 0.00056 2.69524 R17 2.08087 -0.00069 0.00000 -0.00165 -0.00165 2.07922 R18 1.83180 0.00068 0.00000 0.00131 0.00131 1.83311 R19 2.88599 -0.00343 0.00000 -0.00881 -0.00881 2.87718 R20 2.31814 -0.00055 0.00000 0.00092 0.00092 2.31906 R21 2.89379 0.00075 0.00000 0.00297 0.00297 2.89675 R22 2.07378 -0.00019 0.00000 -0.00040 -0.00040 2.07337 R23 3.06316 -0.00157 0.00000 -0.00983 -0.00983 3.05333 R24 3.06181 -0.00221 0.00000 -0.01046 -0.01046 3.05135 R25 2.78932 -0.00241 0.00000 -0.00082 -0.00082 2.78850 R26 1.83102 0.00079 0.00000 0.00151 0.00151 1.83253 R27 2.06978 -0.00022 0.00000 -0.00073 -0.00073 2.06905 R28 2.06774 -0.00003 0.00000 -0.00002 -0.00002 2.06772 R29 2.06733 -0.00024 0.00000 -0.00004 -0.00004 2.06729 R30 2.67871 -0.00014 0.00000 0.00192 0.00192 2.68064 R31 2.08723 -0.00101 0.00000 -0.00235 -0.00235 2.08488 R32 2.07166 0.00103 0.00000 0.00010 0.00010 2.07176 R33 1.84753 -0.00545 0.00000 -0.00816 -0.00816 1.83937 R34 1.84814 -0.00546 0.00000 -0.00828 -0.00828 1.83986 R35 1.82825 0.00127 0.00000 0.00190 0.00190 1.83015 A1 1.89225 0.00173 0.00000 0.00034 0.00010 1.89235 A2 1.93591 0.00102 0.00000 0.00230 0.00222 1.93814 A3 1.92617 -0.00147 0.00000 -0.00519 -0.00514 1.92102 A4 1.97486 -0.00363 0.00000 -0.01865 -0.01855 1.95631 A5 1.89307 0.00011 0.00000 0.00055 0.00068 1.89376 A6 1.84088 0.00216 0.00000 0.02092 0.02089 1.86177 A7 1.92328 -0.00172 0.00000 0.00348 0.00313 1.92641 A8 1.88759 0.00342 0.00000 0.01273 0.01276 1.90035 A9 1.93008 -0.00135 0.00000 -0.01075 -0.01070 1.91939 A10 1.88050 0.00077 0.00000 0.00929 0.00927 1.88977 A11 1.93788 0.00058 0.00000 -0.00473 -0.00466 1.93322 A12 1.90300 -0.00155 0.00000 -0.00916 -0.00914 1.89387 A13 1.97509 0.00021 0.00000 -0.00858 -0.00894 1.96615 A14 1.93544 -0.00045 0.00000 -0.00095 -0.00083 1.93461 A15 1.88205 -0.00001 0.00000 0.00297 0.00306 1.88511 A16 1.85337 0.00010 0.00000 0.00471 0.00477 1.85814 A17 1.87587 -0.00058 0.00000 0.00132 0.00147 1.87734 A18 1.94206 0.00076 0.00000 0.00051 0.00044 1.94250 A19 2.10292 0.00296 0.00000 0.01244 0.01241 2.11533 A20 2.05213 -0.00097 0.00000 -0.00433 -0.00436 2.04777 A21 2.11884 -0.00204 0.00000 -0.01007 -0.01010 2.10875 A22 1.97434 0.00182 0.00000 0.01727 0.01703 1.99137 A23 2.13895 -0.00073 0.00000 0.00690 0.00690 2.14585 A24 1.98107 0.00009 0.00000 -0.00398 -0.00445 1.97662 A25 1.84872 -0.00080 0.00000 -0.00504 -0.00497 1.84375 A26 1.86248 0.00008 0.00000 0.00708 0.00723 1.86971 A27 1.93976 0.00022 0.00000 -0.00695 -0.00687 1.93289 A28 1.90156 -0.00041 0.00000 0.00452 0.00464 1.90620 A29 1.92848 0.00085 0.00000 0.00492 0.00487 1.93335 A30 1.88427 -0.00124 0.00000 -0.00622 -0.00622 1.87805 A31 2.00490 0.00220 0.00000 0.00838 0.00838 2.01328 A32 2.13574 0.00028 0.00000 0.00111 0.00111 2.13684 A33 2.14254 -0.00248 0.00000 -0.00952 -0.00952 2.13302 A34 1.93956 -0.00002 0.00000 -0.00463 -0.00482 1.93474 A35 1.98861 0.00027 0.00000 -0.00242 -0.00237 1.98624 A36 1.79343 0.00023 0.00000 0.00587 0.00593 1.79936 A37 1.99279 -0.00137 0.00000 -0.00153 -0.00152 1.99128 A38 1.88943 0.00052 0.00000 0.00252 0.00260 1.89203 A39 1.84321 0.00063 0.00000 0.00183 0.00179 1.84499 A40 1.72612 0.00378 0.00000 0.01823 0.01809 1.74421 A41 1.74600 0.00355 0.00000 0.01683 0.01669 1.76269 A42 2.09394 -0.00233 0.00000 -0.01172 -0.01167 2.08227 A43 1.76344 0.00233 0.00000 0.01190 0.01172 1.77516 A44 2.02351 -0.00298 0.00000 -0.01424 -0.01422 2.00928 A45 2.05086 -0.00241 0.00000 -0.01153 -0.01151 2.03935 A46 1.88149 0.00048 0.00000 0.00141 0.00141 1.88290 A47 1.89818 0.00065 0.00000 0.00246 0.00246 1.90064 A48 1.89398 0.00010 0.00000 0.00239 0.00239 1.89637 A49 1.98607 -0.00084 0.00000 -0.00359 -0.00359 1.98248 A50 1.87018 0.00008 0.00000 0.00225 0.00224 1.87241 A51 1.90400 0.00009 0.00000 -0.00083 -0.00083 1.90317 A52 1.90797 -0.00003 0.00000 -0.00230 -0.00230 1.90567 A53 1.86774 0.00184 0.00000 0.00497 0.00495 1.87269 A54 1.86272 0.00103 0.00000 0.01113 0.01110 1.87382 A55 1.94745 -0.00020 0.00000 -0.00042 -0.00042 1.94704 A56 1.95095 -0.00081 0.00000 -0.00204 -0.00211 1.94884 A57 1.96895 -0.00167 0.00000 -0.01232 -0.01233 1.95662 A58 1.86422 -0.00008 0.00000 -0.00011 -0.00015 1.86407 A59 1.92350 0.00143 0.00000 0.01372 0.01372 1.93722 A60 1.90786 0.00234 0.00000 0.01778 0.01778 1.92564 A61 1.88975 -0.00093 0.00000 -0.00677 -0.00677 1.88298 D1 -1.04861 0.00201 0.00000 0.01202 0.01210 -1.03650 D2 -3.10004 0.00005 0.00000 -0.00859 -0.00857 -3.10861 D3 1.10055 0.00063 0.00000 0.00106 0.00108 1.10163 D4 1.12982 -0.00068 0.00000 -0.00977 -0.00973 1.12009 D5 -0.92161 -0.00264 0.00000 -0.03037 -0.03040 -0.95202 D6 -3.00421 -0.00206 0.00000 -0.02073 -0.02075 -3.02496 D7 -3.11967 0.00169 0.00000 0.01417 0.01420 -3.10547 D8 1.11208 -0.00027 0.00000 -0.00644 -0.00647 1.10561 D9 -0.97052 0.00031 0.00000 0.00321 0.00318 -0.96734 D10 0.81804 0.00112 0.00000 0.03460 0.03451 0.85255 D11 -1.26249 0.00116 0.00000 0.03503 0.03502 -1.22747 D12 2.89045 0.00052 0.00000 0.03305 0.03299 2.92343 D13 -1.33714 0.00102 0.00000 0.04412 0.04406 -1.29309 D14 2.86551 0.00106 0.00000 0.04456 0.04456 2.91007 D15 0.73526 0.00041 0.00000 0.04257 0.04253 0.77780 D16 2.90992 0.00041 0.00000 0.02887 0.02878 2.93871 D17 0.82939 0.00045 0.00000 0.02931 0.02929 0.85868 D18 -1.30086 -0.00019 0.00000 0.02733 0.02726 -1.27359 D19 2.52764 0.00011 0.00000 0.01547 0.01560 2.54324 D20 -0.75798 -0.00048 0.00000 -0.00052 -0.00041 -0.75839 D21 -1.62459 0.00051 0.00000 0.00421 0.00418 -1.62040 D22 1.37297 -0.00008 0.00000 -0.01178 -0.01182 1.36115 D23 0.44209 0.00003 0.00000 0.00799 0.00791 0.44999 D24 -2.84354 -0.00055 0.00000 -0.00800 -0.00810 -2.85164 D25 1.19685 -0.00310 0.00000 -0.03679 -0.03688 1.15997 D26 -3.03052 0.00051 0.00000 -0.01413 -0.01414 -3.04467 D27 -0.94775 -0.00057 0.00000 -0.02229 -0.02228 -0.97003 D28 3.06233 -0.00016 0.00000 0.00362 0.00360 3.06593 D29 0.98361 -0.00042 0.00000 -0.01264 -0.01261 0.97100 D30 -1.12123 -0.00067 0.00000 -0.00716 -0.00716 -1.12839 D31 -0.70167 -0.00093 0.00000 -0.05194 -0.05194 -0.75361 D32 1.43137 -0.00116 0.00000 -0.06656 -0.06656 1.36481 D33 -2.79649 -0.00053 0.00000 -0.05997 -0.05993 -2.85642 D34 1.42553 -0.00129 0.00000 -0.05511 -0.05516 1.37037 D35 -2.72462 -0.00152 0.00000 -0.06974 -0.06978 -2.79440 D36 -0.66929 -0.00089 0.00000 -0.06315 -0.06315 -0.73244 D37 -2.77764 -0.00065 0.00000 -0.05138 -0.05139 -2.82903 D38 -0.64461 -0.00088 0.00000 -0.06601 -0.06600 -0.71061 D39 1.41072 -0.00025 0.00000 -0.05942 -0.05938 1.35135 D40 -1.12904 0.00015 0.00000 0.00405 0.00389 -1.12515 D41 3.00185 0.00010 0.00000 0.01209 0.01227 3.01412 D42 0.96578 0.00034 0.00000 0.00751 0.00750 0.97328 D43 -3.10944 -0.00134 0.00000 -0.04980 -0.04978 3.12397 D44 0.02868 -0.00164 0.00000 -0.05616 -0.05615 -0.02747 D45 0.18177 -0.00084 0.00000 -0.03377 -0.03378 0.14799 D46 -2.96329 -0.00115 0.00000 -0.04013 -0.04016 -3.00345 D47 -1.02600 0.00094 0.00000 0.01714 0.01724 -1.00875 D48 1.25501 -0.00078 0.00000 0.00857 0.00864 1.26365 D49 -3.04332 0.00022 0.00000 0.01309 0.01317 -3.03015 D50 2.77784 0.00085 0.00000 -0.00034 -0.00021 2.77764 D51 0.98060 -0.00310 0.00000 -0.02002 -0.02016 0.96044 D52 -1.28929 -0.00137 0.00000 -0.01115 -0.01115 -1.30044 D53 0.76563 -0.00019 0.00000 0.02402 0.02401 0.78964 D54 -1.51319 0.00068 0.00000 0.03308 0.03308 -1.48011 D55 2.72270 0.00036 0.00000 0.03001 0.03000 2.75271 D56 -1.31607 0.00062 0.00000 0.03823 0.03822 -1.27784 D57 2.68830 0.00149 0.00000 0.04729 0.04729 2.73559 D58 0.64100 0.00117 0.00000 0.04422 0.04422 0.68523 D59 2.83813 -0.00031 0.00000 0.03353 0.03348 2.87161 D60 0.55930 0.00056 0.00000 0.04259 0.04255 0.60185 D61 -1.48799 0.00024 0.00000 0.03952 0.03948 -1.44851 D62 3.13373 0.00029 0.00000 0.01332 0.01348 -3.13598 D63 -0.99027 0.00001 0.00000 0.00094 0.00079 -0.98948 D64 1.12299 0.00021 0.00000 0.00534 0.00533 1.12832 D65 -2.07273 -0.00002 0.00000 -0.00330 -0.00329 -2.07602 D66 2.18158 -0.00052 0.00000 -0.00860 -0.00859 2.17299 D67 0.05341 0.00000 0.00000 -0.00499 -0.00498 0.04843 D68 1.07234 0.00028 0.00000 0.00306 0.00305 1.07539 D69 -0.95653 -0.00023 0.00000 -0.00224 -0.00225 -0.95878 D70 -3.08470 0.00030 0.00000 0.00137 0.00136 -3.08334 D71 1.11031 -0.00021 0.00000 -0.03965 -0.03959 1.07072 D72 -3.08177 0.00034 0.00000 -0.03360 -0.03352 -3.11529 D73 -1.05132 0.00074 0.00000 -0.02739 -0.02732 -1.07864 D74 -2.91842 -0.00128 0.00000 -0.05004 -0.05014 -2.96855 D75 -0.82732 -0.00073 0.00000 -0.04400 -0.04406 -0.87138 D76 1.20313 -0.00033 0.00000 -0.03779 -0.03786 1.16527 D77 -0.84472 -0.00099 0.00000 -0.04658 -0.04660 -0.89132 D78 1.24638 -0.00044 0.00000 -0.04054 -0.04052 1.20585 D79 -3.00636 -0.00004 0.00000 -0.03433 -0.03432 -3.04068 D80 1.42130 -0.00135 0.00000 -0.00271 -0.00283 1.41847 D81 -3.07921 0.00369 0.00000 0.02142 0.02152 -3.05769 D82 -0.84205 0.00053 0.00000 0.00689 0.00690 -0.83515 D83 -2.88939 0.00336 0.00000 0.02099 0.02109 -2.86830 D84 1.62716 -0.00192 0.00000 -0.00455 -0.00465 1.62251 D85 -0.59216 0.00162 0.00000 0.01175 0.01173 -0.58042 D86 -3.05285 0.00069 0.00000 0.00871 0.00871 -3.04415 D87 1.19682 -0.00121 0.00000 -0.00657 -0.00654 1.19028 D88 -0.90449 0.00067 0.00000 0.00380 0.00378 -0.90071 Item Value Threshold Converged? Maximum Force 0.005460 0.002500 NO RMS Force 0.001464 0.001667 YES Maximum Displacement 0.310506 0.010000 NO RMS Displacement 0.064703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528956 0.000000 3 C 1.552183 2.499411 0.000000 4 N 1.447581 2.454166 2.488891 0.000000 5 O 2.414386 1.410591 2.870049 2.910108 0.000000 6 O 2.397824 1.417442 3.749250 2.794594 2.291923 7 C 2.574395 2.885036 1.541264 3.164324 2.455821 8 O 2.454553 3.008415 1.427729 3.721178 3.577603 9 C 2.452779 3.671461 3.333005 1.367426 4.274099 10 C 2.943468 2.387498 2.578988 3.614585 1.434568 11 P 3.954862 2.667582 5.160793 4.299348 3.014315 12 O 3.082500 3.625353 2.365353 2.992861 3.018562 13 C 3.808113 4.827202 4.612008 2.443545 5.156393 14 O 2.782987 4.142083 3.527106 2.275036 5.005581 15 C 3.864566 3.073365 3.367412 4.865034 2.486527 16 O 4.792838 3.820482 6.195080 4.975759 4.463930 17 O 4.407271 3.005428 5.354506 5.190394 3.494371 18 O 4.750784 3.453257 5.808957 4.845558 3.169589 19 O 4.808696 3.668685 4.619088 5.678917 2.876066 20 H 1.094385 2.164166 2.164530 2.049914 3.355713 21 H 2.163338 1.094868 2.754266 3.393469 2.069694 22 H 2.159876 3.432944 1.096851 2.612630 3.783628 23 H 2.112639 2.653086 2.926851 1.011558 2.609580 24 H 3.480661 3.788973 2.141230 4.180800 3.378874 25 H 2.640335 3.407492 1.953744 3.882591 4.245724 26 H 3.829745 3.261691 3.475148 4.202541 1.993757 27 H 3.924309 4.213426 3.220489 3.807172 3.318213 28 H 4.423168 5.600310 4.924100 3.147057 5.866128 29 H 4.454696 5.386132 5.443572 3.177274 5.860983 30 H 4.004547 4.763788 4.810869 2.557023 4.820748 31 H 4.540015 4.013388 3.688122 5.513041 3.399099 32 H 3.605129 2.849439 3.181680 4.835340 2.796675 33 H 5.039143 4.229224 6.507324 4.939044 4.769379 34 H 5.305730 3.846738 6.177473 6.049696 4.094750 35 H 5.473253 4.319504 5.235317 6.466902 3.729022 6 7 8 9 10 6 O 0.000000 7 C 4.206989 0.000000 8 O 4.289594 2.379322 0.000000 9 C 3.794631 4.243628 4.474327 0.000000 10 C 3.604526 1.546978 3.107443 4.923127 0.000000 11 P 1.616789 5.339240 5.560954 5.305811 4.337719 12 O 4.702212 1.426260 3.567683 3.906243 2.447556 13 C 4.753319 5.223703 5.873665 1.522540 5.854144 14 O 4.306527 4.754557 4.376950 1.227194 5.560126 15 C 4.271674 2.584352 3.220185 6.141554 1.532896 16 O 2.475107 6.642385 6.571334 5.657530 5.823061 17 O 2.493401 5.570600 5.335178 6.237798 4.482955 18 O 2.669629 5.620404 6.379669 5.938008 4.432900 19 O 4.533325 3.779563 4.551944 7.021394 2.378038 20 H 2.683850 3.493925 2.616106 2.521751 3.910698 21 H 2.047748 3.210159 2.702576 4.507915 2.633071 22 H 4.534242 2.144495 2.092616 3.050232 3.479571 23 H 2.954947 3.096979 4.249583 2.076191 3.349245 24 H 5.171367 1.100275 2.447816 5.150817 2.173530 25 H 4.502883 3.226032 0.970039 4.384737 3.986657 26 H 4.284906 2.160734 4.123309 5.503906 1.097182 27 H 5.260167 1.955499 4.288558 4.761067 2.576888 28 H 5.705443 5.507636 6.187062 2.144014 6.359908 29 H 5.057349 6.174057 6.610579 2.140350 6.705741 30 H 4.646122 5.118066 6.159859 2.201784 5.564290 31 H 5.293108 2.721498 3.420660 6.725791 2.139235 32 H 4.044790 2.913481 2.656185 6.025443 2.187846 33 H 2.820617 6.932501 7.058282 5.498611 6.187172 34 H 3.355055 6.236560 6.127857 7.135541 5.002714 35 H 5.146758 4.507312 4.925081 7.784436 3.223831 11 12 13 14 15 11 P 0.000000 12 O 5.862453 0.000000 13 C 6.071431 4.513851 0.000000 14 O 5.871422 4.644856 2.411669 0.000000 15 C 4.727855 3.786551 7.224137 6.593529 0.000000 16 O 1.615751 7.092296 6.319032 6.071577 6.234278 17 O 1.614705 6.427605 7.246341 6.594410 4.334937 18 O 1.475610 5.937816 6.444760 6.722604 4.935575 19 O 4.492084 4.765725 7.990275 7.583166 1.418532 20 H 4.253743 4.063027 4.013791 2.375838 4.601070 21 H 2.950482 4.262742 5.785261 4.756782 2.731688 22 H 6.036792 2.428071 4.237100 3.120892 4.361431 23 H 4.234321 2.641734 2.592891 3.175080 4.759893 24 H 6.244480 2.087572 6.150301 5.524101 2.658255 25 H 5.852213 4.261482 5.856601 4.026612 4.107689 26 H 4.807159 2.542831 6.209127 6.288015 2.112910 27 H 6.233262 0.969733 5.207249 5.573809 3.853794 28 H 7.079382 4.656179 1.094894 2.745214 7.744139 29 H 6.280007 5.558591 1.094189 2.701885 8.023040 30 H 5.793279 4.266191 1.093961 3.316169 7.014165 31 H 5.825177 3.891262 7.791990 7.135786 1.103272 32 H 4.592014 4.270042 7.264911 6.292862 1.096330 33 H 2.164484 7.194084 5.937678 6.007333 6.790459 34 H 2.155836 7.089800 8.078417 7.542810 4.708562 35 H 4.994245 5.602393 8.829558 8.253978 1.947838 16 17 18 19 20 16 O 0.000000 17 O 2.505366 0.000000 18 O 2.610100 2.633764 0.000000 19 O 6.061019 4.011400 4.409243 0.000000 20 H 4.784384 4.564313 5.295562 5.555244 0.000000 21 H 4.075104 2.664963 3.899865 3.353506 2.471078 22 H 6.952327 6.353080 6.667701 5.638372 2.557832 23 H 5.068740 5.280707 4.465682 5.426581 2.943998 24 H 7.582216 6.276490 6.530112 3.959592 4.257073 25 H 6.656901 5.608977 6.829989 5.384293 2.393590 26 H 6.347431 5.097036 4.559735 2.494495 4.863858 27 H 7.562397 6.799129 6.096860 4.663653 4.949822 28 H 7.388101 8.192596 7.432385 8.614846 4.621405 29 H 6.246637 7.507940 6.723694 8.727449 4.463007 30 H 6.163309 7.090132 5.922390 7.641720 4.448559 31 H 7.327760 5.413086 5.984486 2.093981 5.271548 32 H 5.956775 3.956625 5.112955 2.093964 4.112415 33 H 0.973352 3.382788 2.773890 6.638626 5.074086 34 H 2.947607 0.973612 2.723539 4.097870 5.521377 35 H 6.489545 4.217569 5.007226 0.968473 6.107023 21 22 23 24 25 21 H 0.000000 22 H 3.787005 0.000000 23 H 3.703209 3.121098 0.000000 24 H 3.874252 2.558121 4.168762 0.000000 25 H 3.074254 2.308313 4.592893 3.341095 0.000000 26 H 3.625317 4.222803 3.692138 2.643275 5.022705 27 H 4.823583 3.355671 3.276084 2.359463 5.068421 28 H 6.516419 4.322909 3.296845 6.314847 6.148231 29 H 6.312935 5.114426 3.414698 7.123474 6.488459 30 H 5.809778 4.577742 2.267737 6.096758 6.301629 31 H 3.679596 4.533871 5.404566 2.346568 4.352155 32 H 2.163608 4.223999 4.948713 2.986659 3.416724 33 H 4.686324 7.167790 4.950847 7.937001 7.142775 34 H 3.495980 7.203983 6.044347 6.892674 6.459808 35 H 3.793603 6.270410 6.296017 4.541393 5.707568 26 27 28 29 30 26 H 0.000000 27 H 2.259628 0.000000 28 H 6.676484 5.331576 0.000000 29 H 7.101782 6.257712 1.762902 0.000000 30 H 5.747246 4.802228 1.782464 1.783474 0.000000 31 H 2.468341 3.835795 8.186163 8.665823 7.601901 32 H 3.046894 4.548269 7.812272 7.987042 7.201372 33 H 6.623187 7.652072 7.028888 5.767730 5.718407 34 H 5.481457 7.361466 9.037470 8.337903 7.843679 35 H 3.415531 5.520150 9.458225 9.541585 8.531771 31 32 33 34 35 31 H 0.000000 32 H 1.765922 0.000000 33 H 7.870405 6.607791 0.000000 34 H 5.758331 4.429044 3.791910 0.000000 35 H 2.388908 2.291103 7.158115 4.183442 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185381 -0.209214 0.709346 2 6 0 0.295575 0.056013 0.437074 3 6 0 -1.918885 1.155459 0.803737 4 7 0 -1.756192 -1.064687 -0.309395 5 8 0 0.452681 0.773845 -0.767004 6 8 0 0.967257 -1.185221 0.305462 7 6 0 -1.579784 2.094120 -0.370751 8 8 0 -1.549819 1.849229 1.995746 9 6 0 -2.731413 -1.973934 -0.005969 10 6 0 -0.074416 2.107466 -0.726882 11 15 0 2.530955 -1.301427 -0.088685 12 8 0 -2.355523 1.626939 -1.472653 13 6 0 -3.253357 -2.787195 -1.182535 14 8 0 -3.150745 -2.132755 1.136371 15 6 0 0.759810 3.077280 0.117688 16 8 0 2.847774 -2.786822 0.462568 17 8 0 3.205352 -0.378033 1.051404 18 8 0 2.945263 -1.048737 -1.482214 19 8 0 2.048413 3.148260 -0.471122 20 1 0 -1.303859 -0.733872 1.662433 21 1 0 0.737856 0.603354 1.275847 22 1 0 -2.998296 0.963127 0.772726 23 1 0 -1.511778 -0.868306 -1.271135 24 1 0 -1.891206 3.107411 -0.076026 25 1 0 -1.862151 1.324333 2.749342 26 1 0 0.033177 2.448616 -1.764113 27 1 0 -2.162233 2.194536 -2.234791 28 1 0 -4.323460 -2.589525 -1.303363 29 1 0 -3.143559 -3.850547 -0.949131 30 1 0 -2.741835 -2.571325 -2.125136 31 1 0 0.248586 4.054757 0.097773 32 1 0 0.802498 2.763267 1.167219 33 1 0 2.558769 -3.464049 -0.174028 34 1 0 4.119153 -0.149638 0.804982 35 1 0 2.609234 3.688458 0.104731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3844199 0.2940047 0.2016359 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1881.4872912399 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64631463 A.U. after 12 cycles Convg = 0.9510D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002112669 RMS 0.000579273 Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 3.05D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00235 0.00494 0.00786 0.01261 0.01299 Eigenvalues --- 0.01345 0.01374 0.01517 0.01630 0.02096 Eigenvalues --- 0.02185 0.02380 0.02678 0.03120 0.03387 Eigenvalues --- 0.04300 0.04550 0.04617 0.04790 0.04920 Eigenvalues --- 0.05240 0.05379 0.05384 0.05520 0.05578 Eigenvalues --- 0.05989 0.06071 0.06288 0.06660 0.07012 Eigenvalues --- 0.07226 0.07390 0.07444 0.08081 0.09156 Eigenvalues --- 0.10310 0.11021 0.11094 0.13553 0.13637 Eigenvalues --- 0.14207 0.14413 0.15581 0.15882 0.15983 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16018 Eigenvalues --- 0.16093 0.16558 0.17339 0.17744 0.18523 Eigenvalues --- 0.19836 0.21451 0.21573 0.21659 0.21983 Eigenvalues --- 0.22298 0.24396 0.25026 0.25212 0.25335 Eigenvalues --- 0.25982 0.27071 0.27332 0.28317 0.34068 Eigenvalues --- 0.34153 0.34266 0.34409 0.34480 0.34493 Eigenvalues --- 0.34609 0.34651 0.34708 0.35026 0.37945 Eigenvalues --- 0.38422 0.39483 0.41077 0.41667 0.41985 Eigenvalues --- 0.45005 0.51196 0.51228 0.51435 0.52663 Eigenvalues --- 0.61058 0.62529 0.67347 0.76845 0.80400 Eigenvalues --- 0.92661 0.93648 1.00011 1.019721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93030 -0.12531 0.21427 -0.01926 Cosine: 0.530 > 0.500 Length: 1.241 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04826566 RMS(Int)= 0.00063664 Iteration 2 RMS(Cart)= 0.00103343 RMS(Int)= 0.00005593 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005593 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88931 -0.00086 -0.00027 0.00154 0.00121 2.89052 R2 2.93320 -0.00025 -0.00208 0.00295 0.00097 2.93417 R3 2.73553 -0.00085 -0.00148 -0.00107 -0.00256 2.73297 R4 2.06809 -0.00014 0.00012 -0.00026 -0.00014 2.06795 R5 2.66563 -0.00076 0.00095 0.00017 0.00104 2.66667 R6 2.67858 -0.00110 -0.00278 -0.00000 -0.00278 2.67579 R7 2.06900 0.00036 0.00047 0.00020 0.00067 2.06967 R8 2.91257 -0.00118 -0.00395 0.00161 -0.00224 2.91033 R9 2.69802 -0.00009 -0.00012 -0.00016 -0.00028 2.69774 R10 2.07275 0.00000 -0.00004 0.00007 0.00003 2.07278 R11 2.58406 -0.00124 -0.00168 -0.00051 -0.00219 2.58187 R12 1.91157 -0.00121 -0.00154 -0.00107 -0.00260 1.90897 R13 2.71094 -0.00105 -0.00008 -0.00142 -0.00161 2.70934 R14 3.05529 -0.00043 -0.00592 0.00384 -0.00208 3.05321 R15 2.92337 -0.00111 -0.00182 -0.00159 -0.00338 2.91999 R16 2.69524 0.00068 0.00076 0.00020 0.00096 2.69620 R17 2.07922 -0.00010 -0.00013 -0.00025 -0.00039 2.07883 R18 1.83311 0.00006 0.00008 0.00031 0.00039 1.83349 R19 2.87718 -0.00110 -0.00245 -0.00096 -0.00341 2.87377 R20 2.31906 0.00002 0.00015 0.00036 0.00052 2.31958 R21 2.89675 -0.00081 -0.00063 -0.00084 -0.00148 2.89528 R22 2.07337 -0.00007 -0.00005 -0.00015 -0.00019 2.07318 R23 3.05333 0.00049 -0.00701 0.00553 -0.00148 3.05185 R24 3.05135 -0.00052 -0.00677 0.00426 -0.00250 3.04885 R25 2.78850 -0.00083 -0.00058 0.00004 -0.00054 2.78796 R26 1.83253 0.00013 0.00007 0.00050 0.00057 1.83310 R27 2.06905 -0.00011 -0.00004 -0.00037 -0.00041 2.06864 R28 2.06772 -0.00007 -0.00010 -0.00004 -0.00014 2.06758 R29 2.06729 0.00005 0.00002 0.00022 0.00024 2.06753 R30 2.68064 0.00012 -0.00019 0.00142 0.00123 2.68187 R31 2.08488 -0.00024 -0.00032 -0.00034 -0.00066 2.08422 R32 2.07176 0.00087 0.00077 -0.00018 0.00059 2.07235 R33 1.83937 -0.00195 -0.00244 -0.00078 -0.00322 1.83615 R34 1.83986 -0.00211 -0.00246 -0.00099 -0.00345 1.83641 R35 1.83015 0.00025 0.00026 0.00023 0.00049 1.83064 A1 1.89235 -0.00035 -0.00375 0.00265 -0.00092 1.89143 A2 1.93814 0.00075 0.00048 0.00162 0.00201 1.94015 A3 1.92102 -0.00044 0.00018 -0.00273 -0.00259 1.91843 A4 1.95631 -0.00039 -0.00230 0.00098 -0.00133 1.95498 A5 1.89376 0.00035 0.00192 0.00092 0.00277 1.89653 A6 1.86177 0.00007 0.00364 -0.00364 0.00005 1.86182 A7 1.92641 0.00034 -0.00022 0.00522 0.00494 1.93135 A8 1.90035 0.00036 0.00245 -0.00236 0.00009 1.90044 A9 1.91939 -0.00048 -0.00297 0.00111 -0.00184 1.91755 A10 1.88977 -0.00041 0.00114 -0.00329 -0.00221 1.88756 A11 1.93322 -0.00001 -0.00027 -0.00164 -0.00186 1.93137 A12 1.89387 0.00022 0.00003 0.00080 0.00083 1.89469 A13 1.96615 0.00030 -0.00741 0.00007 -0.00695 1.95920 A14 1.93461 0.00014 -0.00083 0.00184 0.00105 1.93566 A15 1.88511 0.00000 0.00393 0.00163 0.00542 1.89053 A16 1.85814 -0.00069 -0.00232 0.00014 -0.00226 1.85588 A17 1.87734 -0.00018 0.00240 0.00228 0.00458 1.88192 A18 1.94250 0.00043 0.00413 -0.00618 -0.00199 1.94051 A19 2.11533 0.00050 0.00112 0.00170 0.00280 2.11813 A20 2.04777 -0.00028 0.00041 -0.00351 -0.00313 2.04464 A21 2.10875 -0.00029 -0.00080 -0.00215 -0.00297 2.10577 A22 1.99137 -0.00047 0.00060 0.00060 0.00122 1.99259 A23 2.14585 -0.00108 0.00388 -0.00565 -0.00177 2.14409 A24 1.97662 -0.00093 -0.00926 -0.00179 -0.01083 1.96580 A25 1.84375 0.00048 0.00086 0.00349 0.00424 1.84799 A26 1.86971 -0.00002 0.00158 0.00386 0.00542 1.87512 A27 1.93289 0.00044 0.00225 -0.00185 0.00039 1.93329 A28 1.90620 0.00006 0.00113 0.00129 0.00238 1.90857 A29 1.93335 -0.00004 0.00343 -0.00499 -0.00151 1.93184 A30 1.87805 0.00004 -0.00076 0.00103 0.00027 1.87831 A31 2.01328 0.00038 0.00130 0.00076 0.00206 2.01534 A32 2.13684 -0.00007 -0.00023 0.00051 0.00028 2.13712 A33 2.13302 -0.00030 -0.00107 -0.00121 -0.00229 2.13072 A34 1.93474 0.00107 -0.00218 -0.00336 -0.00542 1.92932 A35 1.98624 -0.00028 -0.00154 -0.00364 -0.00517 1.98107 A36 1.79936 -0.00033 0.00340 0.00137 0.00476 1.80413 A37 1.99128 -0.00153 -0.00476 0.00179 -0.00302 1.98826 A38 1.89203 0.00006 0.00240 0.00090 0.00326 1.89530 A39 1.84499 0.00117 0.00407 0.00359 0.00767 1.85267 A40 1.74421 0.00064 0.00260 0.00196 0.00451 1.74872 A41 1.76269 0.00042 0.00167 0.00212 0.00374 1.76642 A42 2.08227 -0.00049 -0.00150 -0.00216 -0.00365 2.07863 A43 1.77516 0.00038 0.00185 0.00141 0.00319 1.77835 A44 2.00928 -0.00050 -0.00109 -0.00280 -0.00388 2.00541 A45 2.03935 -0.00018 -0.00223 0.00046 -0.00176 2.03759 A46 1.88290 0.00017 -0.00038 0.00095 0.00056 1.88346 A47 1.90064 0.00007 -0.00100 0.00162 0.00061 1.90125 A48 1.89637 -0.00014 0.00121 -0.00154 -0.00033 1.89604 A49 1.98248 0.00011 0.00028 0.00010 0.00039 1.98286 A50 1.87241 0.00011 0.00038 0.00083 0.00121 1.87363 A51 1.90317 -0.00008 -0.00088 0.00026 -0.00063 1.90254 A52 1.90567 -0.00007 0.00003 -0.00123 -0.00119 1.90447 A53 1.87269 0.00066 0.00123 0.00072 0.00194 1.87464 A54 1.87382 -0.00003 0.00053 0.00079 0.00131 1.87514 A55 1.94704 -0.00064 -0.00049 -0.00270 -0.00319 1.94384 A56 1.94884 -0.00021 0.00008 -0.00130 -0.00124 1.94760 A57 1.95662 -0.00004 -0.00150 0.00126 -0.00024 1.95639 A58 1.86407 0.00023 0.00025 0.00114 0.00138 1.86545 A59 1.93722 -0.00038 0.00352 -0.00339 0.00012 1.93734 A60 1.92564 -0.00033 0.00324 -0.00253 0.00071 1.92635 A61 1.88298 -0.00020 -0.00013 -0.00246 -0.00259 1.88040 D1 -1.03650 0.00006 -0.00268 0.01602 0.01328 -1.02322 D2 -3.10861 0.00014 -0.00538 0.01839 0.01298 -3.09563 D3 1.10163 -0.00006 -0.00515 0.01819 0.01301 1.11464 D4 1.12009 -0.00018 -0.00780 0.02013 0.01230 1.13239 D5 -0.95202 -0.00010 -0.01050 0.02250 0.01200 -0.94002 D6 -3.02496 -0.00029 -0.01027 0.02229 0.01202 -3.01294 D7 -3.10547 0.00010 -0.00287 0.01491 0.01197 -3.09350 D8 1.10561 0.00018 -0.00558 0.01728 0.01167 1.11728 D9 -0.96734 -0.00002 -0.00535 0.01707 0.01170 -0.95564 D10 0.85255 0.00059 0.02608 -0.00902 0.01700 0.86956 D11 -1.22747 0.00117 0.03435 -0.01051 0.02379 -1.20369 D12 2.92343 0.00054 0.02711 -0.00508 0.02203 2.94546 D13 -1.29309 0.00014 0.02959 -0.01357 0.01598 -1.27711 D14 2.91007 0.00072 0.03786 -0.01507 0.02276 2.93283 D15 0.77780 0.00010 0.03062 -0.00963 0.02100 0.79880 D16 2.93871 0.00006 0.02523 -0.01025 0.01495 2.95366 D17 0.85868 0.00064 0.03349 -0.01175 0.02173 0.88041 D18 -1.27359 0.00002 0.02625 -0.00631 0.01997 -1.25362 D19 2.54324 0.00009 0.00661 -0.00736 -0.00081 2.54243 D20 -0.75839 -0.00038 0.01258 -0.03525 -0.02274 -0.78114 D21 -1.62040 -0.00010 0.00052 -0.00211 -0.00150 -1.62190 D22 1.36115 -0.00057 0.00649 -0.03000 -0.02343 1.33772 D23 0.44999 0.00015 0.00389 -0.00272 0.00116 0.45115 D24 -2.85164 -0.00032 0.00986 -0.03062 -0.02077 -2.87242 D25 1.15997 -0.00073 -0.01026 -0.00646 -0.01670 1.14326 D26 -3.04467 -0.00034 -0.00675 -0.00828 -0.01505 -3.05972 D27 -0.97003 -0.00033 -0.00617 -0.01030 -0.01648 -0.98651 D28 3.06593 -0.00024 0.00714 -0.02125 -0.01413 3.05180 D29 0.97100 -0.00061 0.00537 -0.02424 -0.01885 0.95215 D30 -1.12839 -0.00048 0.00501 -0.02081 -0.01581 -1.14420 D31 -0.75361 -0.00054 -0.03573 -0.00740 -0.04321 -0.79682 D32 1.36481 -0.00021 -0.03784 -0.00839 -0.04625 1.31856 D33 -2.85642 -0.00003 -0.03266 -0.01054 -0.04322 -2.89963 D34 1.37037 -0.00065 -0.04253 -0.00498 -0.04759 1.32278 D35 -2.79440 -0.00032 -0.04464 -0.00598 -0.05063 -2.84503 D36 -0.73244 -0.00014 -0.03946 -0.00812 -0.04759 -0.78003 D37 -2.82903 -0.00060 -0.03770 -0.01095 -0.04874 -2.87777 D38 -0.71061 -0.00028 -0.03981 -0.01195 -0.05179 -0.76240 D39 1.35135 -0.00010 -0.03463 -0.01409 -0.04875 1.30259 D40 -1.12515 -0.00005 -0.00170 -0.00156 -0.00310 -1.12825 D41 3.01412 -0.00006 0.00922 -0.00284 0.00624 3.02036 D42 0.97328 0.00034 0.00553 -0.00238 0.00313 0.97641 D43 3.12397 -0.00065 -0.00717 -0.02393 -0.03110 3.09287 D44 -0.02747 -0.00048 -0.00525 -0.01808 -0.02332 -0.05079 D45 0.14799 -0.00016 -0.01345 0.00504 -0.00842 0.13957 D46 -3.00345 0.00000 -0.01153 0.01089 -0.00064 -3.00409 D47 -1.00875 0.00017 -0.00230 -0.00920 -0.01150 -1.02026 D48 1.26365 -0.00126 -0.01206 -0.01289 -0.02493 1.23873 D49 -3.03015 -0.00020 -0.00593 -0.00948 -0.01541 -3.04556 D50 2.77764 -0.00092 0.00897 -0.02894 -0.01991 2.75773 D51 0.96044 -0.00158 0.00620 -0.03138 -0.02523 0.93521 D52 -1.30044 -0.00136 0.00878 -0.03235 -0.02357 -1.32401 D53 0.78964 0.00049 0.02463 0.01628 0.04095 0.83059 D54 -1.48011 0.00125 0.03266 0.02286 0.05557 -1.42454 D55 2.75271 0.00068 0.02886 0.01666 0.04558 2.79829 D56 -1.27784 0.00018 0.02817 0.01430 0.04243 -1.23542 D57 2.73559 0.00094 0.03620 0.02088 0.05705 2.79264 D58 0.68523 0.00037 0.03240 0.01468 0.04706 0.73229 D59 2.87161 -0.00010 0.02158 0.02090 0.04247 2.91408 D60 0.60185 0.00067 0.02961 0.02747 0.05710 0.65895 D61 -1.44851 0.00010 0.02581 0.02128 0.04710 -1.40141 D62 -3.13598 0.00033 0.00569 0.00321 0.00878 -3.12720 D63 -0.98948 -0.00024 -0.00376 0.00216 -0.00148 -0.99096 D64 1.12832 0.00010 0.00159 -0.00082 0.00077 1.12909 D65 -2.07602 0.00010 0.00082 0.00257 0.00338 -2.07264 D66 2.17299 -0.00000 0.00026 0.00153 0.00178 2.17477 D67 0.04843 0.00012 -0.00085 0.00414 0.00329 0.05172 D68 1.07539 -0.00007 -0.00111 -0.00328 -0.00438 1.07101 D69 -0.95878 -0.00017 -0.00167 -0.00431 -0.00598 -0.96476 D70 -3.08334 -0.00005 -0.00278 -0.00170 -0.00448 -3.08782 D71 1.07072 -0.00007 -0.00829 -0.02079 -0.02912 1.04160 D72 -3.11529 0.00003 -0.00727 -0.02151 -0.02882 3.13908 D73 -1.07864 -0.00006 -0.00695 -0.02115 -0.02812 -1.10676 D74 -2.96855 -0.00021 -0.01697 -0.02731 -0.04427 -3.01282 D75 -0.87138 -0.00011 -0.01595 -0.02804 -0.04396 -0.91534 D76 1.16527 -0.00020 -0.01562 -0.02767 -0.04327 1.12200 D77 -0.89132 -0.00022 -0.01405 -0.02279 -0.03683 -0.92815 D78 1.20585 -0.00013 -0.01304 -0.02351 -0.03653 1.16933 D79 -3.04068 -0.00022 -0.01271 -0.02314 -0.03583 -3.07652 D80 1.41847 0.00054 -0.00616 0.01861 0.01240 1.43087 D81 -3.05769 0.00123 -0.00348 0.02166 0.01823 -3.03946 D82 -0.83515 0.00099 -0.00559 0.02157 0.01599 -0.81916 D83 -2.86830 0.00149 -0.00389 0.02529 0.02144 -2.84686 D84 1.62251 0.00062 -0.00736 0.02234 0.01494 1.63745 D85 -0.58042 0.00108 -0.00601 0.02454 0.01854 -0.56189 D86 -3.04415 0.00022 0.00009 0.00253 0.00262 -3.04153 D87 1.19028 -0.00003 -0.00134 0.00186 0.00054 1.19082 D88 -0.90071 -0.00015 -0.00063 0.00044 -0.00020 -0.90091 Item Value Threshold Converged? Maximum Force 0.002113 0.002500 YES RMS Force 0.000579 0.001667 YES Maximum Displacement 0.194477 0.010000 NO RMS Displacement 0.048334 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529599 0.000000 3 C 1.552698 2.499519 0.000000 4 N 1.446227 2.455293 2.487107 0.000000 5 O 2.419502 1.411143 2.867616 2.924159 0.000000 6 O 2.397260 1.415968 3.748009 2.789796 2.289344 7 C 2.567863 2.884984 1.540080 3.145559 2.449056 8 O 2.455750 2.994811 1.427582 3.722411 3.547756 9 C 2.452520 3.672278 3.332884 1.366268 4.286938 10 C 2.940599 2.388191 2.567283 3.617913 1.433719 11 P 3.952212 2.664055 5.156206 4.289515 2.998768 12 O 3.050750 3.591820 2.368577 2.938060 2.987838 13 C 3.806038 4.834020 4.595989 2.442611 5.173137 14 O 2.785199 4.140008 3.540399 2.274413 5.016297 15 C 3.829887 3.054479 3.318736 4.844743 2.480971 16 O 4.797821 3.817640 6.197450 4.981636 4.457013 17 O 4.407809 2.993329 5.349094 5.183854 3.448367 18 O 4.743040 3.456123 5.801170 4.822573 3.164713 19 O 4.759857 3.618575 4.568156 5.658339 2.856285 20 H 1.094311 2.162792 2.166987 2.048734 3.358132 21 H 2.162829 1.095220 2.759136 3.392746 2.069148 22 H 2.164394 3.437862 1.096866 2.623999 3.795124 23 H 2.108395 2.658998 2.911739 1.010181 2.629070 24 H 3.483624 3.806311 2.144141 4.159584 3.378835 25 H 2.643334 3.391325 1.953940 3.892483 4.219226 26 H 3.839279 3.265454 3.474735 4.226078 1.996622 27 H 3.894031 4.178913 3.223080 3.753031 3.281574 28 H 4.412598 5.600053 4.897330 3.145022 5.879511 29 H 4.460139 5.398393 5.437459 3.176498 5.879132 30 H 4.003522 4.775646 4.789009 2.557576 4.840826 31 H 4.526063 4.009415 3.663705 5.506575 3.395472 32 H 3.546347 2.833489 3.096565 4.789382 2.799612 33 H 5.053056 4.236657 6.519213 4.955765 4.779015 34 H 5.297462 3.827533 6.160367 6.032535 4.033598 35 H 5.412052 4.265822 5.169853 6.434977 3.711318 6 7 8 9 10 6 O 0.000000 7 C 4.197000 0.000000 8 O 4.283761 2.376231 0.000000 9 C 3.791728 4.224455 4.486004 0.000000 10 C 3.602674 1.545192 3.063292 4.924527 0.000000 11 P 1.615690 5.324162 5.550498 5.298638 4.329795 12 O 4.645547 1.426766 3.576893 3.856496 2.446800 13 C 4.765733 5.181503 5.870147 1.520733 5.850073 14 O 4.297124 4.753225 4.407541 1.227467 5.564928 15 C 4.261885 2.579667 3.119101 6.114833 1.532115 16 O 2.478343 6.633263 6.567328 5.668940 5.818066 17 O 2.495363 5.551255 5.323881 6.240878 4.446474 18 O 2.665578 5.602441 6.367583 5.912065 4.438394 19 O 4.490066 3.780967 4.436748 6.994989 2.379608 20 H 2.686781 3.491544 2.628955 2.523053 3.905195 21 H 2.047336 3.228672 2.690319 4.505328 2.639750 22 H 4.538308 2.146909 2.091113 3.060363 3.478948 23 H 2.959332 3.059532 4.234425 2.072303 3.350830 24 H 5.179263 1.100071 2.468282 5.125093 2.173565 25 H 4.498224 3.223981 0.970243 4.409112 3.945856 26 H 4.285127 2.161522 4.082436 5.527259 1.097079 27 H 5.198391 1.956542 4.295513 4.709311 2.577778 28 H 5.712077 5.458668 6.171210 2.142724 6.350391 29 H 5.075140 6.138694 6.621714 2.138472 6.705143 30 H 4.667353 5.064740 6.146844 2.200543 5.559094 31 H 5.291614 2.736082 3.349893 6.714653 2.139290 32 H 4.048472 2.886356 2.512701 5.967057 2.185106 33 H 2.829815 6.931603 7.063323 5.518950 6.196794 34 H 3.352370 6.201416 6.105691 7.129515 4.949547 35 H 5.103033 4.504218 4.789423 7.743113 3.223911 11 12 13 14 15 11 P 0.000000 12 O 5.794893 0.000000 13 C 6.080504 4.431530 0.000000 14 O 5.859438 4.623225 2.408766 0.000000 15 C 4.732352 3.793945 7.200599 6.561262 0.000000 16 O 1.614969 7.033483 6.359105 6.070576 6.225680 17 O 1.613380 6.363871 7.260122 6.600046 4.304395 18 O 1.475323 5.858539 6.427957 6.694975 4.979340 19 O 4.456949 4.785477 7.982035 7.540803 1.419185 20 H 4.257852 4.037415 4.017450 2.375668 4.556163 21 H 2.954396 4.252184 5.788554 4.750052 2.711470 22 H 6.037525 2.457061 4.227725 3.142125 4.316138 23 H 4.231879 2.554804 2.589336 3.172133 4.749469 24 H 6.250707 2.086793 6.089879 5.522681 2.673155 25 H 5.843461 4.273942 5.869601 4.069583 4.000812 26 H 4.791001 2.561676 6.229311 6.313114 2.118023 27 H 6.155694 0.970033 5.118356 5.550237 3.881113 28 H 7.084360 4.583515 1.094680 2.740758 7.709475 29 H 6.294627 5.476361 1.094115 2.700015 8.005262 30 H 5.810916 4.160994 1.094088 3.314439 6.999133 31 H 5.828183 3.926362 7.774395 7.126376 1.102924 32 H 4.633908 4.246213 7.212081 6.223796 1.096640 33 H 2.162634 7.141831 5.991089 6.011481 6.796347 34 H 2.153818 7.007928 8.081706 7.542308 4.673516 35 H 4.970866 5.619583 8.809111 8.191938 1.946864 16 17 18 19 20 16 O 0.000000 17 O 2.506982 0.000000 18 O 2.605978 2.630959 0.000000 19 O 6.007575 3.900400 4.445101 0.000000 20 H 4.794226 4.580462 5.293143 5.486896 0.000000 21 H 4.065968 2.662291 3.919369 3.280340 2.463781 22 H 6.961874 6.351624 6.664519 5.599006 2.556878 23 H 5.086620 5.272323 4.448712 5.429129 2.942323 24 H 7.592720 6.286461 6.529883 3.980324 4.268313 25 H 6.655211 5.600809 6.819665 5.254492 2.407778 26 H 6.339984 5.038884 4.555317 2.519893 4.869540 27 H 7.493223 6.723562 6.004550 4.709914 4.925036 28 H 7.423672 8.198514 7.415743 8.602303 4.612933 29 H 6.295187 7.535174 6.705828 8.718642 4.477993 30 H 6.216570 7.105286 5.912682 7.650798 4.455006 31 H 7.322300 5.385841 6.015194 2.093417 5.250534 32 H 5.975960 3.990006 5.194114 2.094613 4.040586 33 H 0.971648 3.381513 2.763130 6.610506 5.089943 34 H 2.955982 0.971785 2.715822 3.979705 5.532268 35 H 6.437499 4.118713 5.066036 0.968733 6.021118 21 22 23 24 25 21 H 0.000000 22 H 3.789065 0.000000 23 H 3.708045 3.120169 0.000000 24 H 3.920061 2.544652 4.123227 0.000000 25 H 3.047948 2.307856 4.588285 3.357793 0.000000 26 H 3.628005 4.240741 3.716432 2.626802 4.987724 27 H 4.814949 3.381327 3.189379 2.359420 5.078785 28 H 6.510357 4.301000 3.293515 6.238970 6.148138 29 H 6.323323 5.113433 3.410238 7.074588 6.518140 30 H 5.819265 4.563436 2.265655 6.021371 6.305914 31 H 3.680720 4.509143 5.398760 2.380041 4.274758 32 H 2.154374 4.130831 4.917500 2.986626 3.262244 33 H 4.685556 7.188983 4.982920 7.951007 7.151178 34 H 3.490824 7.191036 6.022603 6.886892 6.443345 35 H 3.713359 6.210522 6.290945 4.562189 5.548779 26 27 28 29 30 26 H 0.000000 27 H 2.276216 0.000000 28 H 6.695997 5.254309 0.000000 29 H 7.121419 6.165287 1.763456 0.000000 30 H 5.765489 4.685939 1.781996 1.782760 0.000000 31 H 2.459740 3.890083 8.157503 8.654564 7.585707 32 H 3.050407 4.547857 7.739642 7.945135 7.162830 33 H 6.635351 7.588437 7.080261 5.825533 5.788632 34 H 5.398244 7.264273 9.032700 8.356438 7.846281 35 H 3.437466 5.568993 9.429990 9.521857 8.532832 31 32 33 34 35 31 H 0.000000 32 H 1.766793 0.000000 33 H 7.878387 6.633468 0.000000 34 H 5.719530 4.472164 3.792641 0.000000 35 H 2.386674 2.289722 7.130450 4.087535 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183767 -0.187232 0.715866 2 6 0 0.299928 0.062340 0.440124 3 6 0 -1.906837 1.185234 0.782020 4 7 0 -1.761752 -1.056726 -0.284877 5 8 0 0.469408 0.770450 -0.768670 6 8 0 0.959342 -1.184647 0.316989 7 6 0 -1.571591 2.079912 -0.425874 8 8 0 -1.510738 1.914196 1.943790 9 6 0 -2.742853 -1.952917 0.032885 10 6 0 -0.060491 2.102488 -0.747879 11 15 0 2.515768 -1.315901 -0.096246 12 8 0 -2.314710 1.549946 -1.522493 13 6 0 -3.300635 -2.753005 -1.133891 14 8 0 -3.147767 -2.106421 1.181431 15 6 0 0.746596 3.067658 0.126440 16 8 0 2.846042 -2.781703 0.495759 17 8 0 3.212140 -0.352231 0.994351 18 8 0 2.903531 -1.113161 -1.505187 19 8 0 2.066652 3.108417 -0.393056 20 1 0 -1.304057 -0.693181 1.678707 21 1 0 0.746515 0.611789 1.275691 22 1 0 -2.988859 1.005472 0.776685 23 1 0 -1.530976 -0.866329 -1.249738 24 1 0 -1.908204 3.099072 -0.184708 25 1 0 -1.813881 1.417113 2.719924 26 1 0 0.071728 2.444254 -1.781948 27 1 0 -2.114286 2.086123 -2.305634 28 1 0 -4.369148 -2.537189 -1.234024 29 1 0 -3.202971 -3.818567 -0.905574 30 1 0 -2.804040 -2.543568 -2.086024 31 1 0 0.257007 4.054258 0.068425 32 1 0 0.727167 2.763951 1.180007 33 1 0 2.559046 -3.477991 -0.118176 34 1 0 4.113269 -0.120085 0.714278 35 1 0 2.604127 3.644830 0.208464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3874627 0.2952177 0.2028008 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1885.6338178408 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64697514 A.U. after 12 cycles Convg = 0.3273D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001320954 RMS 0.000307269 Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.63D-01 DXMaxT set to 7.88D-01 Eigenvalues --- 0.00236 0.00497 0.00669 0.01241 0.01273 Eigenvalues --- 0.01323 0.01345 0.01376 0.01517 0.01896 Eigenvalues --- 0.02125 0.02344 0.02818 0.03218 0.03300 Eigenvalues --- 0.03454 0.04451 0.04641 0.04795 0.04919 Eigenvalues --- 0.05242 0.05352 0.05480 0.05525 0.05612 Eigenvalues --- 0.05988 0.06097 0.06273 0.06619 0.07112 Eigenvalues --- 0.07231 0.07339 0.07458 0.08087 0.09161 Eigenvalues --- 0.10278 0.10989 0.11108 0.13585 0.13675 Eigenvalues --- 0.14210 0.14436 0.15669 0.15851 0.15970 Eigenvalues --- 0.16000 0.16001 0.16003 0.16015 0.16028 Eigenvalues --- 0.16168 0.16475 0.17159 0.18141 0.19117 Eigenvalues --- 0.19740 0.21472 0.21668 0.21734 0.21997 Eigenvalues --- 0.23033 0.24265 0.25030 0.25205 0.25523 Eigenvalues --- 0.25975 0.26985 0.27285 0.28765 0.34067 Eigenvalues --- 0.34171 0.34268 0.34410 0.34491 0.34495 Eigenvalues --- 0.34610 0.34651 0.34734 0.35164 0.38056 Eigenvalues --- 0.38567 0.39730 0.41136 0.41727 0.42043 Eigenvalues --- 0.45084 0.51199 0.51276 0.51474 0.52482 Eigenvalues --- 0.60700 0.62580 0.67111 0.76839 0.80487 Eigenvalues --- 0.92592 0.93660 0.99925 1.022401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.23449 -0.74097 -0.26143 -0.13266 -0.09053 DIIS coeff's: -0.01192 -0.02085 0.02388 Cosine: 0.590 > 0.500 Length: 2.177 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08856750 RMS(Int)= 0.00303578 Iteration 2 RMS(Cart)= 0.00495632 RMS(Int)= 0.00026803 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00026790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89052 -0.00014 0.00177 0.00107 0.00304 2.89356 R2 2.93417 -0.00014 0.00027 -0.00059 -0.00046 2.93372 R3 2.73297 -0.00014 -0.00128 -0.00071 -0.00199 2.73098 R4 2.06795 -0.00001 -0.00029 0.00016 -0.00013 2.06782 R5 2.66667 -0.00047 0.00188 -0.00131 0.00087 2.66754 R6 2.67579 -0.00032 0.00159 -0.00138 0.00021 2.67600 R7 2.06967 -0.00000 -0.00003 -0.00034 -0.00037 2.06929 R8 2.91033 -0.00044 -0.00124 -0.00127 -0.00282 2.90751 R9 2.69774 0.00020 -0.00112 0.00113 0.00001 2.69775 R10 2.07278 0.00006 -0.00002 0.00036 0.00034 2.07312 R11 2.58187 -0.00035 -0.00057 -0.00068 -0.00125 2.58062 R12 1.90897 0.00002 -0.00240 0.00068 -0.00172 1.90724 R13 2.70934 -0.00032 0.00007 -0.00060 -0.00037 2.70897 R14 3.05321 0.00019 0.00772 0.00003 0.00775 3.06096 R15 2.91999 -0.00041 -0.00296 -0.00176 -0.00489 2.91510 R16 2.69620 0.00020 0.00020 0.00055 0.00075 2.69695 R17 2.07883 0.00007 -0.00065 0.00037 -0.00028 2.07855 R18 1.83349 -0.00010 0.00060 -0.00033 0.00027 1.83376 R19 2.87377 -0.00018 -0.00128 -0.00113 -0.00241 2.87136 R20 2.31958 0.00014 -0.00047 0.00097 0.00051 2.32008 R21 2.89528 -0.00004 -0.00068 0.00113 0.00045 2.89572 R22 2.07318 0.00002 -0.00023 0.00012 -0.00011 2.07307 R23 3.05185 0.00092 0.01051 0.00129 0.01179 3.06364 R24 3.04885 -0.00012 0.00884 -0.00088 0.00796 3.05680 R25 2.78796 -0.00007 -0.00130 0.00077 -0.00053 2.78742 R26 1.83310 -0.00011 0.00089 -0.00041 0.00048 1.83358 R27 2.06864 -0.00004 -0.00051 -0.00024 -0.00075 2.06789 R28 2.06758 0.00002 0.00001 0.00016 0.00017 2.06775 R29 2.06753 0.00004 -0.00004 0.00032 0.00028 2.06781 R30 2.68187 0.00018 0.00107 0.00137 0.00244 2.68431 R31 2.08422 0.00004 -0.00080 0.00029 -0.00051 2.08371 R32 2.07235 -0.00011 0.00063 -0.00186 -0.00123 2.07112 R33 1.83615 -0.00039 -0.00168 -0.00027 -0.00195 1.83420 R34 1.83641 -0.00050 -0.00189 -0.00059 -0.00247 1.83393 R35 1.83064 -0.00003 0.00075 -0.00019 0.00056 1.83120 A1 1.89143 -0.00008 -0.00008 -0.00041 -0.00114 1.89029 A2 1.94015 0.00041 0.00092 0.00610 0.00713 1.94728 A3 1.91843 -0.00021 -0.00103 -0.00388 -0.00467 1.91376 A4 1.95498 -0.00024 -0.00446 -0.00205 -0.00628 1.94869 A5 1.89653 0.00015 0.00214 0.00187 0.00423 1.90075 A6 1.86182 -0.00004 0.00260 -0.00180 0.00068 1.86250 A7 1.93135 -0.00003 0.00605 -0.00275 0.00278 1.93413 A8 1.90044 0.00008 0.00035 0.00113 0.00166 1.90210 A9 1.91755 0.00005 -0.00093 0.00310 0.00223 1.91978 A10 1.88756 -0.00013 -0.00054 -0.00102 -0.00143 1.88613 A11 1.93137 0.00003 -0.00300 0.00015 -0.00275 1.92862 A12 1.89469 0.00000 -0.00193 -0.00063 -0.00261 1.89208 A13 1.95920 -0.00008 -0.00737 -0.00319 -0.01176 1.94744 A14 1.93566 0.00023 0.00116 0.00405 0.00536 1.94101 A15 1.89053 -0.00011 0.00338 -0.00170 0.00208 1.89261 A16 1.85588 -0.00017 -0.00160 0.00215 0.00081 1.85668 A17 1.88192 0.00004 0.00349 0.00110 0.00503 1.88695 A18 1.94051 0.00008 0.00104 -0.00251 -0.00170 1.93881 A19 2.11813 -0.00004 0.00302 -0.00054 0.00139 2.11952 A20 2.04464 0.00002 -0.00527 -0.00158 -0.00795 2.03668 A21 2.10577 -0.00003 -0.00373 -0.00301 -0.00785 2.09792 A22 1.99259 -0.00003 0.00470 0.00051 0.00459 1.99719 A23 2.14409 -0.00083 -0.01174 -0.00418 -0.01593 2.12816 A24 1.96580 -0.00014 -0.00804 -0.00179 -0.01118 1.95461 A25 1.84799 -0.00011 0.00088 -0.00028 0.00096 1.84895 A26 1.87512 0.00005 0.00500 0.00253 0.00793 1.88306 A27 1.93329 0.00024 -0.00202 0.00130 -0.00048 1.93281 A28 1.90857 -0.00007 0.00313 -0.00009 0.00347 1.91205 A29 1.93184 0.00002 0.00136 -0.00170 -0.00063 1.93121 A30 1.87831 0.00005 0.00025 0.00016 0.00040 1.87872 A31 2.01534 -0.00011 0.00108 -0.00030 0.00075 2.01608 A32 2.13712 0.00007 0.00109 0.00087 0.00192 2.13904 A33 2.13072 0.00004 -0.00210 -0.00060 -0.00274 2.12798 A34 1.92932 0.00013 -0.00472 -0.00135 -0.00682 1.92249 A35 1.98107 0.00035 -0.00634 0.00711 0.00093 1.98199 A36 1.80413 -0.00022 0.00429 -0.00371 0.00077 1.80490 A37 1.98826 -0.00055 -0.00220 -0.00071 -0.00282 1.98544 A38 1.89530 0.00005 0.00372 -0.00203 0.00193 1.89722 A39 1.85267 0.00026 0.00733 0.00001 0.00718 1.85985 A40 1.74872 0.00000 0.00337 0.00093 0.00424 1.75295 A41 1.76642 -0.00001 0.00434 0.00197 0.00621 1.77264 A42 2.07863 -0.00013 -0.00273 -0.00242 -0.00516 2.07347 A43 1.77835 -0.00012 0.00191 0.00001 0.00186 1.78021 A44 2.00541 -0.00010 -0.00530 -0.00274 -0.00800 1.99740 A45 2.03759 0.00032 0.00018 0.00268 0.00287 2.04047 A46 1.88346 -0.00017 0.00278 -0.00316 -0.00038 1.88308 A47 1.90125 -0.00020 0.00345 -0.00312 0.00033 1.90158 A48 1.89604 0.00014 -0.00290 0.00291 -0.00000 1.89604 A49 1.98286 0.00014 -0.00125 0.00159 0.00032 1.98319 A50 1.87363 0.00002 0.00097 0.00025 0.00122 1.87484 A51 1.90254 0.00000 0.00146 -0.00076 0.00069 1.90323 A52 1.90447 -0.00010 -0.00155 -0.00092 -0.00249 1.90198 A53 1.87464 0.00018 0.00201 0.00163 0.00363 1.87827 A54 1.87514 -0.00012 0.00300 -0.00159 0.00141 1.87654 A55 1.94384 -0.00018 -0.00409 -0.00034 -0.00444 1.93940 A56 1.94760 -0.00005 -0.00090 -0.00196 -0.00288 1.94472 A57 1.95639 0.00010 -0.00070 0.00218 0.00148 1.95787 A58 1.86545 0.00006 0.00079 -0.00014 0.00064 1.86608 A59 1.93734 -0.00047 -0.00641 -0.00319 -0.00960 1.92774 A60 1.92635 -0.00046 -0.00427 -0.00272 -0.00699 1.91936 A61 1.88040 -0.00013 -0.00326 -0.00249 -0.00575 1.87465 D1 -1.02322 -0.00007 0.01346 -0.00274 0.01087 -1.01235 D2 -3.09563 0.00006 0.01044 -0.00055 0.00993 -3.08570 D3 1.11464 -0.00002 0.01309 -0.00229 0.01079 1.12542 D4 1.13239 -0.00016 0.00836 -0.00160 0.00686 1.13924 D5 -0.94002 -0.00003 0.00533 0.00059 0.00591 -0.93411 D6 -3.01294 -0.00010 0.00798 -0.00115 0.00677 -3.00617 D7 -3.09350 -0.00009 0.01152 -0.00252 0.00912 -3.08438 D8 1.11728 0.00004 0.00849 -0.00032 0.00818 1.12546 D9 -0.95564 -0.00003 0.01114 -0.00206 0.00904 -0.94661 D10 0.86956 0.00027 0.01907 0.00767 0.02653 0.89609 D11 -1.20369 0.00037 0.02537 0.00431 0.02968 -1.17401 D12 2.94546 0.00020 0.02117 0.00599 0.02700 2.97246 D13 -1.27711 -0.00004 0.02098 0.00160 0.02246 -1.25465 D14 2.93283 0.00007 0.02728 -0.00176 0.02560 2.95844 D15 0.79880 -0.00010 0.02308 -0.00008 0.02292 0.82172 D16 2.95366 0.00006 0.01903 0.00384 0.02268 2.97634 D17 0.88041 0.00016 0.02533 0.00048 0.02583 0.90624 D18 -1.25362 -0.00001 0.02113 0.00216 0.02315 -1.23047 D19 2.54243 -0.00009 -0.00589 -0.01561 -0.02125 2.52119 D20 -0.78114 -0.00046 -0.04849 -0.04748 -0.09558 -0.87672 D21 -1.62190 -0.00006 -0.00850 -0.01324 -0.02208 -1.64398 D22 1.33772 -0.00044 -0.05110 -0.04512 -0.09642 1.24130 D23 0.45115 -0.00004 -0.00670 -0.01325 -0.02006 0.43110 D24 -2.87242 -0.00041 -0.04929 -0.04512 -0.09439 -2.96681 D25 1.14326 -0.00011 -0.02201 0.00001 -0.02222 1.12104 D26 -3.05972 -0.00011 -0.01850 -0.00085 -0.01945 -3.07917 D27 -0.98651 -0.00018 -0.02292 -0.00215 -0.02506 -1.01157 D28 3.05180 -0.00039 -0.03223 -0.02676 -0.05914 2.99266 D29 0.95215 -0.00032 -0.03928 -0.02350 -0.06261 0.88954 D30 -1.14420 -0.00028 -0.03427 -0.02273 -0.05702 -1.20122 D31 -0.79682 -0.00030 -0.04358 -0.00906 -0.05248 -0.84929 D32 1.31856 -0.00015 -0.05026 -0.00869 -0.05892 1.25963 D33 -2.89963 -0.00015 -0.04586 -0.00955 -0.05522 -2.95485 D34 1.32278 -0.00016 -0.04780 -0.00454 -0.05231 1.27048 D35 -2.84503 -0.00002 -0.05448 -0.00417 -0.05875 -2.90378 D36 -0.78003 -0.00002 -0.05008 -0.00503 -0.05505 -0.83508 D37 -2.87777 -0.00014 -0.04564 -0.00576 -0.05126 -2.92903 D38 -0.76240 0.00001 -0.05232 -0.00539 -0.05771 -0.82010 D39 1.30259 0.00000 -0.04792 -0.00626 -0.05400 1.24859 D40 -1.12825 -0.00003 -0.00724 -0.00002 -0.00781 -1.13606 D41 3.02036 0.00003 0.00223 0.00012 0.00289 3.02325 D42 0.97641 0.00003 -0.00157 -0.00113 -0.00269 0.97372 D43 3.09287 -0.00012 -0.02527 -0.01249 -0.03774 3.05513 D44 -0.05079 -0.00023 -0.02331 -0.02585 -0.04913 -0.09993 D45 0.13957 0.00027 0.01882 0.02034 0.03913 0.17870 D46 -3.00409 0.00016 0.02078 0.00697 0.02774 -2.97635 D47 -1.02026 -0.00003 -0.00354 -0.00310 -0.00639 -1.02664 D48 1.23873 -0.00037 -0.01633 0.00073 -0.01538 1.22335 D49 -3.04556 -0.00003 -0.00805 0.00183 -0.00598 -3.05154 D50 2.75773 -0.00111 -0.04664 -0.03923 -0.08582 2.67191 D51 0.93521 -0.00098 -0.05036 -0.03993 -0.09034 0.84487 D52 -1.32401 -0.00132 -0.05245 -0.04356 -0.09601 -1.42002 D53 0.83059 0.00020 0.03597 0.00662 0.04257 0.87315 D54 -1.42454 0.00006 0.05105 -0.00142 0.04958 -1.37497 D55 2.79829 0.00003 0.04066 0.00040 0.04098 2.83926 D56 -1.23542 0.00027 0.04160 0.00727 0.04895 -1.18647 D57 2.79264 0.00013 0.05667 -0.00077 0.05596 2.84860 D58 0.73229 0.00010 0.04628 0.00104 0.04736 0.77964 D59 2.91408 0.00013 0.03919 0.00860 0.04772 2.96180 D60 0.65895 -0.00001 0.05427 0.00056 0.05473 0.71368 D61 -1.40141 -0.00004 0.04388 0.00238 0.04613 -1.35528 D62 -3.12720 0.00009 0.01158 0.00690 0.01907 -3.10813 D63 -0.99096 -0.00001 0.00116 0.00530 0.00583 -0.98513 D64 1.12909 0.00007 0.00452 0.00492 0.00947 1.13856 D65 -2.07264 -0.00003 0.00094 -0.00456 -0.00363 -2.07627 D66 2.17477 -0.00002 -0.00051 -0.00475 -0.00526 2.16951 D67 0.05172 -0.00008 0.00445 -0.00673 -0.00229 0.04943 D68 1.07101 0.00008 -0.00107 0.00875 0.00768 1.07870 D69 -0.96476 0.00009 -0.00252 0.00856 0.00605 -0.95871 D70 -3.08782 0.00003 0.00244 0.00659 0.00902 -3.07879 D71 1.04160 0.00005 -0.03521 0.02064 -0.01434 1.02726 D72 3.13908 0.00002 -0.03358 0.01834 -0.01498 3.12410 D73 -1.10676 -0.00007 -0.03311 0.01704 -0.01582 -1.12258 D74 -3.01282 0.00007 -0.04983 0.02447 -0.02561 -3.03843 D75 -0.91534 0.00003 -0.04820 0.02218 -0.02626 -0.94160 D76 1.12200 -0.00006 -0.04773 0.02087 -0.02709 1.09491 D77 -0.92815 -0.00001 -0.04156 0.02154 -0.02003 -0.94818 D78 1.16933 -0.00004 -0.03993 0.01925 -0.02068 1.14865 D79 -3.07652 -0.00013 -0.03946 0.01795 -0.02151 -3.09802 D80 1.43087 0.00084 0.02977 0.02928 0.05900 1.48987 D81 -3.03946 0.00080 0.03544 0.03159 0.06709 -2.97237 D82 -0.81916 0.00106 0.03388 0.03329 0.06716 -0.75200 D83 -2.84686 0.00110 0.03961 0.04063 0.08027 -2.76659 D84 1.63745 0.00113 0.03460 0.03913 0.07368 1.71113 D85 -0.56189 0.00115 0.03972 0.04096 0.08071 -0.48118 D86 -3.04153 -0.00001 0.00545 -0.00209 0.00336 -3.03818 D87 1.19082 0.00006 0.00110 -0.00005 0.00105 1.19187 D88 -0.90091 -0.00005 0.00124 -0.00002 0.00122 -0.89969 Item Value Threshold Converged? Maximum Force 0.001321 0.002500 YES RMS Force 0.000307 0.001667 YES Maximum Displacement 0.397660 0.010000 NO RMS Displacement 0.089722 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531208 0.000000 3 C 1.552456 2.499593 0.000000 4 N 1.445174 2.461758 2.480774 0.000000 5 O 2.423539 1.411601 2.864479 2.939188 0.000000 6 O 2.400101 1.416080 3.748891 2.797444 2.288622 7 C 2.556253 2.884111 1.538589 3.112402 2.440946 8 O 2.460062 2.981814 1.427589 3.723216 3.515229 9 C 2.451978 3.672291 3.337629 1.365605 4.299853 10 C 2.936568 2.391956 2.554294 3.615092 1.433524 11 P 3.949809 2.656236 5.144866 4.277783 2.952074 12 O 3.001919 3.547054 2.368528 2.851689 2.950713 13 C 3.803165 4.844895 4.576534 2.441534 5.192623 14 O 2.789456 4.127142 3.581403 2.275247 5.024085 15 C 3.805198 3.051460 3.272580 4.827997 2.481762 16 O 4.823347 3.806897 6.204774 5.048223 4.438293 17 O 4.404311 2.946185 5.307357 5.169683 3.282209 18 O 4.728557 3.483020 5.799932 4.756995 3.180907 19 O 4.732407 3.600165 4.524911 5.653503 2.854298 20 H 1.094241 2.160751 2.169859 2.048282 3.358863 21 H 2.165718 1.095022 2.766245 3.397715 2.067473 22 H 2.165870 3.441696 1.097048 2.627033 3.806176 23 H 2.101803 2.693897 2.856695 1.009269 2.665319 24 H 3.484194 3.825956 2.148695 4.122433 3.378183 25 H 2.652606 3.378083 1.954322 3.906291 4.191953 26 H 3.842441 3.268551 3.471147 4.234870 1.997009 27 H 3.844330 4.128372 3.222538 3.663166 3.231294 28 H 4.401413 5.606768 4.870729 3.145147 5.906290 29 H 4.465077 5.408008 5.431759 3.173729 5.888855 30 H 4.000883 4.797325 4.752553 2.557172 4.865439 31 H 4.511528 4.014221 3.630662 5.491688 3.396401 32 H 3.503897 2.832398 3.021579 4.753829 2.803348 33 H 5.117689 4.267580 6.574278 5.069852 4.821708 34 H 5.259751 3.755153 6.075139 5.971829 3.810967 35 H 5.372732 4.243905 5.110268 6.419517 3.709200 6 7 8 9 10 6 O 0.000000 7 C 4.186459 0.000000 8 O 4.280647 2.375735 0.000000 9 C 3.787631 4.202247 4.504250 0.000000 10 C 3.604822 1.542606 3.017828 4.924997 0.000000 11 P 1.619792 5.284405 5.543827 5.283958 4.296343 12 O 4.575381 1.427164 3.585480 3.790530 2.444546 13 C 4.788663 5.125784 5.865527 1.519458 5.840281 14 O 4.260224 4.773093 4.465791 1.227735 5.579871 15 C 4.270013 2.575329 3.021359 6.095393 1.532351 16 O 2.490678 6.619667 6.548009 5.741831 5.795341 17 O 2.508159 5.439515 5.294056 6.255073 4.285446 18 O 2.664888 5.588474 6.391346 5.819578 4.477211 19 O 4.485691 3.782143 4.329762 6.985358 2.383986 20 H 2.689771 3.486510 2.648966 2.519670 3.900426 21 H 2.045411 3.251118 2.682061 4.503120 2.652857 22 H 4.543371 2.149500 2.090070 3.075567 3.476673 23 H 3.027449 2.963924 4.190430 2.066438 3.330102 24 H 5.188865 1.099923 2.498306 5.095335 2.173740 25 H 4.499487 3.223618 0.970387 4.442891 3.904772 26 H 4.284462 2.160642 4.040377 5.541690 1.097021 27 H 5.115821 1.956820 4.303412 4.636228 2.573182 28 H 5.729651 5.408876 6.153434 2.141554 6.347268 29 H 5.092244 6.088021 6.638469 2.137421 6.692064 30 H 4.714909 4.982182 6.122856 2.199749 5.540244 31 H 5.302442 2.744174 3.271910 6.700112 2.140357 32 H 4.067093 2.865658 2.381669 5.923113 2.181638 33 H 2.865317 6.973347 7.085931 5.630724 6.236189 34 H 3.348735 6.025659 6.045850 7.103358 4.721190 35 H 5.100660 4.499255 4.660726 7.719308 3.225122 11 12 13 14 15 11 P 0.000000 12 O 5.682206 0.000000 13 C 6.086865 4.321873 0.000000 14 O 5.822632 4.612670 2.406039 0.000000 15 C 4.736979 3.799569 7.177928 6.547867 0.000000 16 O 1.621211 6.977068 6.494645 6.086471 6.189344 17 O 1.617591 6.191161 7.280036 6.624558 4.171466 18 O 1.475041 5.738518 6.329908 6.589994 5.105726 19 O 4.444228 4.800173 7.986244 7.520251 1.420476 20 H 4.275417 3.995339 4.018265 2.365387 4.526180 21 H 2.965593 4.235534 5.795925 4.735043 2.714642 22 H 6.030931 2.485601 4.211264 3.203863 4.270601 23 H 4.270772 2.376580 2.583941 3.167583 4.727776 24 H 6.235812 2.086583 6.009326 5.549501 2.689695 25 H 5.850703 4.283697 5.884969 4.142068 3.899743 26 H 4.735026 2.578294 6.234097 6.342142 2.123650 27 H 6.017029 0.970288 4.994703 5.533012 3.903064 28 H 7.088591 4.507001 1.094282 2.740237 7.681983 29 H 6.297214 5.361083 1.094205 2.694672 7.986012 30 H 5.835181 4.007286 1.094238 3.312673 6.977015 31 H 5.828307 3.956706 7.744518 7.131027 1.102652 32 H 4.680986 4.224972 7.167217 6.180634 1.095991 33 H 2.161036 7.143266 6.178336 6.049035 6.816278 34 H 2.151925 6.759227 8.051850 7.540094 4.496643 35 H 4.983227 5.630377 8.801660 8.152658 1.944336 16 17 18 19 20 16 O 0.000000 17 O 2.516992 0.000000 18 O 2.604434 2.636691 0.000000 19 O 5.936625 3.679845 4.610493 0.000000 20 H 4.824438 4.641284 5.287410 5.446480 0.000000 21 H 4.019033 2.645663 3.995371 3.245833 2.459806 22 H 6.987930 6.322970 6.652187 5.562833 2.552637 23 H 5.228154 5.264079 4.433153 5.444946 2.944666 24 H 7.593646 6.204244 6.544265 3.998255 4.281379 25 H 6.646462 5.612596 6.846059 5.137336 2.433607 26 H 6.312322 4.825489 4.571642 2.540407 4.870846 27 H 7.413333 6.507460 5.860374 4.741984 4.882078 28 H 7.548626 8.207120 7.329698 8.607081 4.594386 29 H 6.437695 7.580104 6.578739 8.718629 4.495374 30 H 6.389867 7.114719 5.829634 7.667774 4.461258 31 H 7.288054 5.255373 6.126090 2.092325 5.233410 32 H 5.957758 3.957143 5.352911 2.096257 3.991945 33 H 0.970615 3.382587 2.730391 6.603807 5.143334 34 H 2.996245 0.970477 2.698500 3.703254 5.573885 35 H 6.363114 3.940481 5.271777 0.969028 5.965411 21 22 23 24 25 21 H 0.000000 22 H 3.792013 0.000000 23 H 3.734865 3.063713 0.000000 24 H 3.975576 2.531658 4.010612 0.000000 25 H 3.027041 2.305980 4.562489 3.382090 0.000000 26 H 3.635330 4.254481 3.707776 2.610022 4.951433 27 H 4.797172 3.407936 3.011841 2.362463 5.088123 28 H 6.508825 4.274435 3.280461 6.154018 6.143881 29 H 6.334033 5.113633 3.410660 7.006885 6.560980 30 H 5.837541 4.526497 2.263737 5.905275 6.304478 31 H 3.698284 4.471925 5.359843 2.407012 4.190760 32 H 2.169336 4.045977 4.882644 2.997797 3.123600 33 H 4.673906 7.265150 5.189090 8.002474 7.178324 34 H 3.469302 7.116636 5.954772 6.739119 6.436100 35 H 3.673428 6.151419 6.299291 4.578969 5.401802 26 27 28 29 30 26 H 0.000000 27 H 2.286513 0.000000 28 H 6.717012 5.170604 0.000000 29 H 7.115504 6.028457 1.763998 0.000000 30 H 5.758214 4.510376 1.782231 1.781373 0.000000 31 H 2.458548 3.941695 8.123154 8.630270 7.546399 32 H 3.052268 4.546180 7.678055 7.911677 7.124516 33 H 6.678432 7.568118 7.261194 6.005888 6.028241 34 H 5.092505 6.958729 8.990182 8.358388 7.795874 35 H 3.455477 5.603582 9.416894 9.514018 8.542429 31 32 33 34 35 31 H 0.000000 32 H 1.766471 0.000000 33 H 7.901498 6.657750 0.000000 34 H 5.534986 4.427500 3.804288 0.000000 35 H 2.381570 2.286867 7.114540 3.880382 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193571 -0.146431 0.727379 2 6 0 0.301867 0.055259 0.467409 3 6 0 -1.876239 1.247620 0.753921 4 7 0 -1.792282 -1.014615 -0.260714 5 8 0 0.511540 0.744751 -0.746369 6 8 0 0.926813 -1.211452 0.366560 7 6 0 -1.517779 2.077065 -0.491384 8 8 0 -1.449091 2.010531 1.882425 9 6 0 -2.787794 -1.889255 0.069192 10 6 0 0.000647 2.084038 -0.763353 11 15 0 2.467798 -1.371377 -0.106215 12 8 0 -2.223092 1.477768 -1.577741 13 6 0 -3.400319 -2.652362 -1.093233 14 8 0 -3.157818 -2.063017 1.226872 15 6 0 0.783794 3.049732 0.132313 16 8 0 2.859528 -2.759541 0.633971 17 8 0 3.207840 -0.273994 0.823671 18 8 0 2.775458 -1.340783 -1.548490 19 8 0 2.131522 3.055122 -0.316411 20 1 0 -1.336314 -0.629649 1.698712 21 1 0 0.756784 0.599871 1.301388 22 1 0 -2.963445 1.101416 0.765002 23 1 0 -1.611967 -0.792188 -1.228514 24 1 0 -1.866395 3.106674 -0.323444 25 1 0 -1.762563 1.555991 2.680410 26 1 0 0.171333 2.408420 -1.797324 27 1 0 -1.992477 1.962082 -2.386268 28 1 0 -4.465354 -2.409096 -1.156293 29 1 0 -3.320698 -3.724295 -0.888520 30 1 0 -2.927415 -2.437985 -2.056436 31 1 0 0.321464 4.045603 0.030667 32 1 0 0.700205 2.765477 1.187495 33 1 0 2.601733 -3.519498 0.087985 34 1 0 4.056030 -0.020448 0.426037 35 1 0 2.642841 3.591521 0.307964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3901884 0.2972715 0.2043750 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1890.4933279512 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64761231 A.U. after 13 cycles Convg = 0.2868D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003640920 RMS 0.000611198 Step number 9 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 4.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00429 0.00599 0.01094 0.01274 Eigenvalues --- 0.01308 0.01346 0.01375 0.01517 0.01878 Eigenvalues --- 0.02153 0.02362 0.02841 0.03057 0.03239 Eigenvalues --- 0.03422 0.04441 0.04677 0.04808 0.05032 Eigenvalues --- 0.05233 0.05434 0.05484 0.05550 0.05647 Eigenvalues --- 0.05999 0.06085 0.06290 0.06558 0.07102 Eigenvalues --- 0.07249 0.07378 0.07465 0.08085 0.09185 Eigenvalues --- 0.10187 0.10938 0.11121 0.13630 0.13666 Eigenvalues --- 0.14496 0.14730 0.15623 0.15735 0.15986 Eigenvalues --- 0.16001 0.16001 0.16012 0.16017 0.16026 Eigenvalues --- 0.16150 0.16410 0.17358 0.18084 0.19044 Eigenvalues --- 0.20059 0.21500 0.21680 0.21846 0.22058 Eigenvalues --- 0.22899 0.24337 0.25032 0.25208 0.25605 Eigenvalues --- 0.26133 0.26971 0.27450 0.28764 0.34068 Eigenvalues --- 0.34170 0.34267 0.34412 0.34493 0.34497 Eigenvalues --- 0.34609 0.34652 0.34735 0.35201 0.38173 Eigenvalues --- 0.38521 0.39720 0.41110 0.41728 0.42020 Eigenvalues --- 0.45091 0.51199 0.51277 0.51472 0.53153 Eigenvalues --- 0.61437 0.62755 0.67670 0.76845 0.81630 Eigenvalues --- 0.92778 0.93661 0.99875 1.024541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.32716 0.12280 -0.33037 0.14763 -0.22355 DIIS coeff's: -0.04898 -0.04882 0.01885 0.03528 Cosine: 0.503 > 0.410 Length: 2.416 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08337146 RMS(Int)= 0.00334402 Iteration 2 RMS(Cart)= 0.00565970 RMS(Int)= 0.00024930 Iteration 3 RMS(Cart)= 0.00002409 RMS(Int)= 0.00024893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89356 0.00031 0.00166 -0.00127 0.00047 2.89403 R2 2.93372 0.00068 0.00284 -0.00110 0.00173 2.93544 R3 2.73098 0.00038 -0.00009 0.00033 0.00024 2.73122 R4 2.06782 0.00004 -0.00041 0.00027 -0.00014 2.06767 R5 2.66754 0.00065 0.00067 0.00050 0.00116 2.66870 R6 2.67600 -0.00038 0.00290 -0.00146 0.00144 2.67745 R7 2.06929 -0.00003 -0.00073 0.00060 -0.00013 2.06917 R8 2.90751 0.00113 0.00350 -0.00270 0.00079 2.90831 R9 2.69775 -0.00015 -0.00054 -0.00054 -0.00109 2.69667 R10 2.07312 0.00009 0.00008 0.00038 0.00047 2.07359 R11 2.58062 0.00086 -0.00045 0.00203 0.00158 2.58220 R12 1.90724 0.00099 -0.00143 0.00233 0.00089 1.90814 R13 2.70897 -0.00011 0.00020 -0.00205 -0.00184 2.70713 R14 3.06096 -0.00210 0.00907 -0.00139 0.00768 3.06864 R15 2.91510 0.00112 -0.00090 0.00157 0.00060 2.91571 R16 2.69695 0.00031 -0.00055 0.00266 0.00211 2.69906 R17 2.07855 0.00011 -0.00019 0.00000 -0.00019 2.07836 R18 1.83376 -0.00021 0.00038 -0.00063 -0.00025 1.83352 R19 2.87136 0.00049 0.00039 -0.00023 0.00016 2.87152 R20 2.32008 0.00004 -0.00077 0.00068 -0.00009 2.32000 R21 2.89572 0.00005 0.00087 -0.00128 -0.00041 2.89531 R22 2.07307 0.00016 -0.00015 0.00053 0.00039 2.07345 R23 3.06364 -0.00275 0.01212 -0.00084 0.01128 3.07492 R24 3.05680 -0.00364 0.01034 -0.00343 0.00690 3.06371 R25 2.78742 0.00088 -0.00173 0.00199 0.00026 2.78769 R26 1.83358 -0.00020 0.00059 -0.00061 -0.00002 1.83356 R27 2.06789 0.00024 -0.00030 0.00053 0.00022 2.06812 R28 2.06775 -0.00007 0.00007 -0.00022 -0.00015 2.06760 R29 2.06781 -0.00002 -0.00015 0.00011 -0.00004 2.06777 R30 2.68431 0.00020 0.00076 0.00095 0.00171 2.68602 R31 2.08371 0.00024 -0.00015 0.00004 -0.00011 2.08360 R32 2.07112 -0.00065 -0.00100 0.00027 -0.00072 2.07040 R33 1.83420 0.00075 -0.00037 0.00077 0.00040 1.83460 R34 1.83393 0.00077 -0.00054 0.00058 0.00004 1.83398 R35 1.83120 -0.00030 0.00038 -0.00021 0.00017 1.83137 A1 1.89029 -0.00055 0.00346 -0.00394 -0.00042 1.88987 A2 1.94728 -0.00047 0.00224 0.00288 0.00516 1.95244 A3 1.91376 0.00063 -0.00155 -0.00127 -0.00288 1.91088 A4 1.94869 0.00122 0.00033 0.00200 0.00225 1.95094 A5 1.90075 -0.00004 0.00012 0.00014 0.00023 1.90098 A6 1.86250 -0.00077 -0.00477 0.00019 -0.00456 1.85794 A7 1.93413 0.00046 0.00293 -0.00166 0.00161 1.93574 A8 1.90210 -0.00042 -0.00143 0.00598 0.00451 1.90661 A9 1.91978 0.00030 0.00355 -0.00342 0.00005 1.91983 A10 1.88613 -0.00039 -0.00255 -0.00086 -0.00330 1.88284 A11 1.92862 -0.00020 -0.00153 -0.00135 -0.00300 1.92562 A12 1.89208 0.00023 -0.00137 0.00157 0.00014 1.89222 A13 1.94744 0.00010 0.00147 0.00140 0.00290 1.95034 A14 1.94101 -0.00013 0.00279 -0.00223 0.00053 1.94154 A15 1.89261 0.00008 -0.00125 0.00031 -0.00087 1.89174 A16 1.85668 0.00011 0.00151 -0.00425 -0.00270 1.85399 A17 1.88695 0.00020 0.00050 -0.00081 -0.00034 1.88661 A18 1.93881 -0.00035 -0.00517 0.00567 0.00049 1.93930 A19 2.11952 -0.00086 -0.00028 -0.00220 -0.00403 2.11549 A20 2.03668 0.00048 -0.00460 0.00028 -0.00591 2.03077 A21 2.09792 0.00035 -0.00250 -0.00372 -0.00783 2.09009 A22 1.99719 -0.00016 0.00133 -0.00094 0.00045 1.99763 A23 2.12816 -0.00024 -0.01533 -0.00195 -0.01728 2.11088 A24 1.95461 0.00051 0.00164 0.00280 0.00453 1.95915 A25 1.84895 0.00009 0.00138 -0.00266 -0.00127 1.84768 A26 1.88306 -0.00004 0.00236 -0.00226 0.00001 1.88307 A27 1.93281 -0.00037 -0.00201 0.00073 -0.00131 1.93150 A28 1.91205 0.00010 0.00069 -0.00039 0.00026 1.91231 A29 1.93121 -0.00029 -0.00403 0.00171 -0.00229 1.92892 A30 1.87872 -0.00006 0.00151 -0.00325 -0.00174 1.87698 A31 2.01608 -0.00052 -0.00065 -0.00054 -0.00121 2.01487 A32 2.13904 0.00022 0.00113 0.00140 0.00251 2.14155 A33 2.12798 0.00031 -0.00047 -0.00074 -0.00123 2.12675 A34 1.92249 -0.00055 -0.00213 -0.00043 -0.00258 1.91992 A35 1.98199 -0.00053 -0.00062 -0.00150 -0.00215 1.97984 A36 1.80490 0.00047 -0.00141 0.00275 0.00134 1.80624 A37 1.98544 0.00168 0.00336 0.00084 0.00421 1.98965 A38 1.89722 -0.00028 -0.00048 -0.00034 -0.00085 1.89637 A39 1.85985 -0.00093 0.00101 -0.00113 -0.00011 1.85974 A40 1.75295 -0.00016 0.00017 0.00333 0.00415 1.75710 A41 1.77264 -0.00044 0.00221 0.00086 0.00378 1.77641 A42 2.07347 -0.00008 -0.00150 -0.00437 -0.00607 2.06740 A43 1.78021 -0.00039 -0.00031 0.00050 0.00101 1.78121 A44 1.99740 0.00048 -0.00391 -0.00090 -0.00493 1.99247 A45 2.04047 0.00042 0.00216 0.00147 0.00355 2.04401 A46 1.88308 -0.00018 0.00071 -0.00017 0.00054 1.88362 A47 1.90158 -0.00013 0.00261 -0.00143 0.00119 1.90277 A48 1.89604 0.00005 -0.00267 0.00154 -0.00113 1.89491 A49 1.98319 0.00012 -0.00065 0.00085 0.00018 1.98336 A50 1.87484 -0.00007 0.00024 -0.00039 -0.00013 1.87471 A51 1.90323 -0.00004 0.00173 -0.00103 0.00069 1.90392 A52 1.90198 0.00007 -0.00121 0.00040 -0.00083 1.90115 A53 1.87827 -0.00081 0.00113 -0.00162 -0.00048 1.87779 A54 1.87654 -0.00024 0.00036 -0.00042 -0.00004 1.87650 A55 1.93940 0.00065 -0.00224 0.00234 0.00008 1.93948 A56 1.94472 0.00038 -0.00155 0.00198 0.00054 1.94525 A57 1.95787 0.00007 0.00173 -0.00341 -0.00166 1.95621 A58 1.86608 -0.00004 0.00022 0.00131 0.00163 1.86772 A59 1.92774 -0.00032 -0.01004 -0.00064 -0.01068 1.91706 A60 1.91936 -0.00013 -0.00821 0.00232 -0.00589 1.91347 A61 1.87465 0.00034 -0.00231 0.00059 -0.00172 1.87293 D1 -1.01235 -0.00040 0.01254 -0.00882 0.00372 -1.00863 D2 -3.08570 0.00006 0.01440 -0.01050 0.00398 -3.08172 D3 1.12542 -0.00014 0.01500 -0.01399 0.00105 1.12647 D4 1.13924 0.00045 0.01684 -0.00714 0.00968 1.14892 D5 -0.93411 0.00092 0.01870 -0.00881 0.00993 -0.92417 D6 -3.00617 0.00071 0.01930 -0.01230 0.00700 -2.99917 D7 -3.08438 -0.00039 0.01129 -0.00594 0.00535 -3.07903 D8 1.12546 0.00008 0.01315 -0.00761 0.00560 1.13106 D9 -0.94661 -0.00013 0.01375 -0.01111 0.00267 -0.94393 D10 0.89609 -0.00070 -0.01327 0.00233 -0.01078 0.88531 D11 -1.17401 -0.00082 -0.01795 0.00824 -0.00964 -1.18365 D12 2.97246 -0.00035 -0.01243 0.00237 -0.01001 2.96245 D13 -1.25465 -0.00054 -0.01869 0.00012 -0.01849 -1.27314 D14 2.95844 -0.00065 -0.02338 0.00603 -0.01735 2.94109 D15 0.82172 -0.00018 -0.01786 0.00016 -0.01772 0.80401 D16 2.97634 -0.00029 -0.01308 -0.00139 -0.01436 2.96198 D17 0.90624 -0.00040 -0.01777 0.00452 -0.01322 0.89302 D18 -1.23047 0.00006 -0.01225 -0.00135 -0.01359 -1.24406 D19 2.52119 -0.00019 -0.01776 -0.02204 -0.03998 2.48121 D20 -0.87672 -0.00026 -0.06165 -0.04696 -0.10859 -0.98531 D21 -1.64398 -0.00037 -0.01151 -0.02367 -0.03525 -1.67923 D22 1.24130 -0.00043 -0.05540 -0.04859 -0.10386 1.13744 D23 0.43110 -0.00021 -0.01423 -0.02226 -0.03654 0.39456 D24 -2.96681 -0.00027 -0.05813 -0.04718 -0.10515 -3.07196 D25 1.12104 0.00126 -0.00344 0.00834 0.00498 1.12602 D26 -3.07917 0.00078 -0.00481 0.01413 0.00938 -3.06979 D27 -1.01157 0.00070 -0.00891 0.01474 0.00587 -1.00571 D28 2.99266 -0.00018 -0.03793 -0.02303 -0.06093 2.93173 D29 0.88954 -0.00026 -0.03950 -0.02400 -0.06354 0.82600 D30 -1.20122 0.00008 -0.03542 -0.02277 -0.05817 -1.25938 D31 -0.84929 0.00063 0.00421 0.00506 0.00935 -0.83994 D32 1.25963 0.00052 0.00365 0.00585 0.00954 1.26917 D33 -2.95485 0.00022 0.00090 0.00532 0.00622 -2.94863 D34 1.27048 0.00059 0.00947 0.00042 0.00996 1.28043 D35 -2.90378 0.00049 0.00892 0.00121 0.01014 -2.89364 D36 -0.83508 0.00018 0.00616 0.00068 0.00683 -0.82825 D37 -2.92903 0.00034 0.00447 0.00436 0.00891 -2.92013 D38 -0.82010 0.00024 0.00392 0.00515 0.00909 -0.81101 D39 1.24859 -0.00006 0.00117 0.00462 0.00577 1.25437 D40 -1.13606 0.00008 -0.00416 0.00373 -0.00038 -1.13644 D41 3.02325 -0.00004 -0.00853 0.00604 -0.00251 3.02074 D42 0.97372 -0.00015 -0.00724 0.00648 -0.00079 0.97293 D43 3.05513 0.00016 -0.00876 -0.01773 -0.02640 3.02873 D44 -0.09993 0.00043 -0.01321 -0.00697 -0.02011 -0.12004 D45 0.17870 0.00022 0.03680 0.00747 0.04420 0.22291 D46 -2.97635 0.00049 0.03235 0.01823 0.05049 -2.92586 D47 -1.02664 -0.00014 -0.00436 0.00283 -0.00156 -1.02820 D48 1.22335 0.00125 -0.00212 0.00238 0.00022 1.22357 D49 -3.05154 0.00018 -0.00206 0.00197 -0.00013 -3.05167 D50 2.67191 -0.00084 -0.05141 -0.03914 -0.09117 2.58074 D51 0.84487 -0.00028 -0.05409 -0.04074 -0.09425 0.75062 D52 -1.42002 -0.00039 -0.05768 -0.04032 -0.09797 -1.51799 D53 0.87315 -0.00040 0.00392 -0.00857 -0.00466 0.86850 D54 -1.37497 -0.00060 0.00392 -0.00684 -0.00296 -1.37793 D55 2.83926 -0.00029 0.00088 -0.00572 -0.00487 2.83439 D56 -1.18647 -0.00060 0.00236 -0.00751 -0.00512 -1.19159 D57 2.84860 -0.00080 0.00236 -0.00578 -0.00342 2.84518 D58 0.77964 -0.00048 -0.00068 -0.00466 -0.00533 0.77431 D59 2.96180 -0.00006 0.00828 -0.00988 -0.00156 2.96024 D60 0.71368 -0.00025 0.00828 -0.00815 0.00014 0.71382 D61 -1.35528 0.00006 0.00524 -0.00702 -0.00177 -1.35704 D62 -3.10813 -0.00020 0.00326 0.00867 0.01191 -3.09622 D63 -0.98513 0.00027 0.00499 0.01082 0.01586 -0.96927 D64 1.13856 -0.00006 0.00183 0.01197 0.01377 1.15233 D65 -2.07627 0.00011 -0.00131 0.00573 0.00441 -2.07185 D66 2.16951 0.00024 -0.00162 0.00613 0.00454 2.17405 D67 0.04943 0.00004 0.00234 0.00395 0.00629 0.05572 D68 1.07870 -0.00015 0.00313 -0.00496 -0.00185 1.07684 D69 -0.95871 -0.00002 0.00282 -0.00456 -0.00173 -0.96044 D70 -3.07879 -0.00022 0.00679 -0.00675 0.00002 -3.07877 D71 1.02726 -0.00004 -0.00672 0.00327 -0.00343 1.02383 D72 3.12410 -0.00016 -0.00755 0.00450 -0.00309 3.12101 D73 -1.12258 -0.00000 -0.00819 0.00711 -0.00110 -1.12368 D74 -3.03843 0.00020 -0.00738 0.00209 -0.00525 -3.04368 D75 -0.94160 0.00008 -0.00821 0.00331 -0.00490 -0.94650 D76 1.09491 0.00024 -0.00885 0.00593 -0.00292 1.09199 D77 -0.94818 0.00022 -0.00530 0.00140 -0.00388 -0.95206 D78 1.14865 0.00010 -0.00614 0.00262 -0.00353 1.14512 D79 -3.09802 0.00026 -0.00678 0.00524 -0.00155 -3.09957 D80 1.48987 0.00102 0.03430 0.03689 0.07174 1.56161 D81 -2.97237 0.00042 0.03875 0.03880 0.07707 -2.89530 D82 -0.75200 0.00096 0.03883 0.04047 0.07924 -0.67275 D83 -2.76659 0.00120 0.04465 0.05655 0.10070 -2.66588 D84 1.71113 0.00159 0.04191 0.05268 0.09504 1.80617 D85 -0.48118 0.00101 0.04580 0.05253 0.09838 -0.38280 D86 -3.03818 -0.00028 0.00256 0.00156 0.00411 -3.03406 D87 1.19187 0.00028 0.00230 0.00194 0.00416 1.19603 D88 -0.89969 0.00003 0.00153 0.00122 0.00284 -0.89685 Item Value Threshold Converged? Maximum Force 0.003641 0.002500 NO RMS Force 0.000611 0.001667 YES Maximum Displacement 0.492890 0.010000 NO RMS Displacement 0.085091 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531456 0.000000 3 C 1.553370 2.500157 0.000000 4 N 1.445299 2.466373 2.483536 0.000000 5 O 2.425587 1.412217 2.864572 2.952052 0.000000 6 O 2.404762 1.416843 3.752650 2.803765 2.286997 7 C 2.559877 2.882151 1.539009 3.129568 2.438236 8 O 2.460809 2.988264 1.427015 3.723411 3.522083 9 C 2.450036 3.664439 3.356012 1.366441 4.310007 10 C 2.941727 2.391997 2.558806 3.633314 1.432553 11 P 3.945615 2.647733 5.131988 4.261104 2.901700 12 O 3.011046 3.549976 2.368609 2.878394 2.950025 13 C 3.800576 4.850047 4.577038 2.441368 5.213952 14 O 2.789310 4.104620 3.622591 2.277505 5.024693 15 C 3.810115 3.049213 3.283260 4.842712 2.479030 16 O 4.850495 3.790392 6.209232 5.114913 4.404129 17 O 4.386703 2.894064 5.249123 5.133862 3.099077 18 O 4.713185 3.510981 5.801500 4.690476 3.205730 19 O 4.733586 3.594815 4.533395 5.663738 2.849406 20 H 1.094164 2.158803 2.170774 2.044954 3.358968 21 H 2.165925 1.094956 2.767107 3.400634 2.065854 22 H 2.166204 3.441324 1.097295 2.622874 3.803082 23 H 2.098613 2.736491 2.811380 1.009743 2.711963 24 H 3.486501 3.823283 2.148997 4.137889 3.375872 25 H 2.652075 3.386255 1.952546 3.899432 4.199350 26 H 3.847450 3.269594 3.473666 4.255189 1.997358 27 H 3.848658 4.123642 3.222811 3.686255 3.221714 28 H 4.391703 5.609806 4.867840 3.144398 5.936594 29 H 4.468943 5.409529 5.441407 3.174514 5.898926 30 H 3.999254 4.815271 4.738634 2.556595 4.895079 31 H 4.519330 4.013199 3.644505 5.510774 3.394077 32 H 3.508550 2.829727 3.034206 4.764918 2.800757 33 H 5.194820 4.298862 6.637375 5.196544 4.852176 34 H 5.194512 3.669355 5.957878 5.873544 3.558580 35 H 5.371556 4.235622 5.118655 6.426594 3.702955 6 7 8 9 10 6 O 0.000000 7 C 4.186872 0.000000 8 O 4.289106 2.373235 0.000000 9 C 3.770475 4.241019 4.508640 0.000000 10 C 3.602953 1.542925 3.026009 4.951732 0.000000 11 P 1.623857 5.244522 5.554218 5.253507 4.247199 12 O 4.582512 1.428279 3.582615 3.851101 2.444610 13 C 4.796472 5.152547 5.856925 1.519543 5.868752 14 O 4.214581 4.828724 4.485372 1.227689 5.608295 15 C 4.262281 2.578943 3.039747 6.114243 1.532133 16 O 2.502696 6.602515 6.531158 5.804538 5.745448 17 O 2.518006 5.290716 5.278873 6.237087 4.084966 18 O 2.663772 5.591075 6.439954 5.715540 4.513795 19 O 4.469982 3.785223 4.349282 6.994018 2.384101 20 H 2.695174 3.488327 2.644837 2.504020 3.902055 21 H 2.046116 3.244902 2.690384 4.491914 2.648080 22 H 4.546861 2.149796 2.090104 3.100469 3.479223 23 H 3.102995 2.933560 4.158666 2.063054 3.344168 24 H 5.188131 1.099822 2.492390 5.136295 2.174138 25 H 4.511003 3.220876 0.970255 4.434265 3.912777 26 H 4.283157 2.160440 4.046962 5.574754 1.097225 27 H 5.112798 1.958159 4.301782 4.695108 2.566573 28 H 5.733720 5.447501 6.133722 2.142591 6.388469 29 H 5.092508 6.112894 6.641476 2.136604 6.711697 30 H 4.747404 4.991301 6.107417 2.199929 5.565429 31 H 5.296710 2.750881 3.290270 6.730555 2.140092 32 H 4.059500 2.868693 2.404861 5.933711 2.181216 33 H 2.906835 7.028506 7.117787 5.747473 6.256521 34 H 3.337554 5.792608 5.993571 7.030000 4.435307 35 H 5.080802 4.502157 4.680682 7.722625 3.224418 11 12 13 14 15 11 P 0.000000 12 O 5.634498 0.000000 13 C 6.073737 4.367576 0.000000 14 O 5.775851 4.692868 2.405263 0.000000 15 C 4.698067 3.801649 7.199606 6.566438 0.000000 16 O 1.627179 6.994492 6.611319 6.105040 6.094831 17 O 1.621244 6.031290 7.261632 6.623553 3.980156 18 O 1.475181 5.698789 6.221049 6.474066 5.187875 19 O 4.391462 4.800554 8.005088 7.520296 1.421379 20 H 4.293259 4.005911 4.006974 2.342737 4.525728 21 H 2.980044 4.234534 5.796496 4.707841 2.707188 22 H 6.016262 2.481033 4.202737 3.274027 4.282384 23 H 4.314697 2.333141 2.580184 3.163873 4.742487 24 H 6.197269 2.085863 6.035528 5.613486 2.695085 25 H 5.877346 4.280016 5.862107 4.148322 3.918357 26 H 4.670968 2.574964 6.271424 6.377121 2.123523 27 H 5.947652 0.970279 5.046370 5.610078 3.899375 28 H 7.075294 4.575159 1.094401 2.739727 7.712642 29 H 6.278056 5.400434 1.094126 2.693153 8.000765 30 H 5.839163 4.023926 1.094216 3.312248 6.998603 31 H 5.787068 3.960654 7.773102 7.168680 1.102593 32 H 4.662712 4.228346 7.179855 6.189476 1.095608 33 H 2.159278 7.240981 6.360685 6.106483 6.784102 34 H 2.151200 6.496152 7.966416 7.499083 4.243240 35 H 4.938728 5.631152 8.815424 8.145874 1.944033 16 17 18 19 20 16 O 0.000000 17 O 2.525499 0.000000 18 O 2.605527 2.642834 0.000000 19 O 5.804925 3.429300 4.718027 0.000000 20 H 4.862918 4.692835 5.278214 5.442119 0.000000 21 H 3.967923 2.640671 4.069649 3.237765 2.456513 22 H 7.012200 6.275069 6.628240 5.571553 2.558418 23 H 5.372594 5.240340 4.434603 5.475822 2.944360 24 H 7.563547 6.050500 6.560888 4.005165 4.280974 25 H 6.645457 5.653323 6.892320 5.157853 2.429109 26 H 6.261770 4.579482 4.598848 2.541925 4.873224 27 H 7.409640 6.299239 5.810684 4.735136 4.888056 28 H 7.655210 8.181599 7.234138 8.637809 4.565109 29 H 6.562131 7.581319 6.438111 8.724795 4.498431 30 H 6.538593 7.084387 5.739241 7.694085 4.456492 31 H 7.195754 5.061626 6.201617 2.093440 5.236162 32 H 5.862978 3.840088 5.442571 2.095608 3.990571 33 H 0.970828 3.380004 2.697919 6.530470 5.216717 34 H 3.045893 0.970500 2.682451 3.379352 5.594605 35 H 6.208943 3.722518 5.394781 0.969117 5.957465 21 22 23 24 25 21 H 0.000000 22 H 3.794344 0.000000 23 H 3.767524 2.985399 0.000000 24 H 3.967773 2.534201 3.971764 0.000000 25 H 3.040407 2.304282 4.525873 3.376194 0.000000 26 H 3.631973 4.253580 3.725333 2.610601 4.957720 27 H 4.788714 3.406598 2.979237 2.366986 5.085746 28 H 6.503174 4.260093 3.263484 6.192740 6.100895 29 H 6.334136 5.121908 3.417955 7.033532 6.555459 30 H 5.851493 4.491230 2.263928 5.909923 6.277611 31 H 3.691215 4.488815 5.362766 2.416905 4.209549 32 H 2.161161 4.061528 4.894459 3.001519 3.147778 33 H 4.662137 7.349273 5.408370 8.045683 7.215848 34 H 3.454006 7.003358 5.853194 6.499798 6.451515 35 H 3.661826 6.161743 6.327142 4.586414 5.423439 26 27 28 29 30 26 H 0.000000 27 H 2.275211 0.000000 28 H 6.774518 5.254276 0.000000 29 H 7.139230 6.068167 1.763946 0.000000 30 H 5.791171 4.534684 1.782749 1.780765 0.000000 31 H 2.456847 3.941821 8.163567 8.653246 7.568084 32 H 3.051940 4.544103 7.692500 7.921934 7.139218 33 H 6.703726 7.649040 7.436307 6.185870 6.253974 34 H 4.733086 6.632214 8.895608 8.300279 7.687047 35 H 3.457025 5.598247 9.440374 9.516112 8.565097 31 32 33 34 35 31 H 0.000000 32 H 1.767183 0.000000 33 H 7.875263 6.616298 0.000000 34 H 5.267862 4.281544 3.820498 0.000000 35 H 2.383049 2.283783 7.012419 3.617500 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219406 -0.103394 -0.722162 2 6 0 -0.288204 0.039148 -0.493799 3 6 0 1.848908 1.316706 -0.720476 4 7 0 1.834132 -0.963676 0.263188 5 8 0 -0.552818 0.712405 0.719075 6 8 0 -0.871984 -1.249271 -0.412435 7 6 0 1.421683 2.128329 0.515363 8 8 0 1.428350 2.070021 -1.857146 9 6 0 2.839203 -1.824643 -0.077001 10 6 0 -0.101692 2.071634 0.753543 11 15 0 -2.397111 -1.443464 0.110241 12 8 0 2.126066 1.558340 1.619419 13 6 0 3.494248 -2.554652 1.083608 14 8 0 3.190489 -2.008125 -1.238961 15 6 0 -0.909465 3.005006 -0.154065 16 8 0 -2.851679 -2.740062 -0.761488 17 8 0 -3.164731 -0.236400 -0.652769 18 8 0 -2.631235 -1.578665 1.560436 19 8 0 -2.266271 2.943320 0.264971 20 1 0 1.398607 -0.569712 -1.695626 21 1 0 -0.745192 0.573602 -1.333114 22 1 0 2.940897 1.211266 -0.698148 23 1 0 1.703448 -0.702899 1.229881 24 1 0 1.731290 3.171852 0.357850 25 1 0 1.784476 1.632079 -2.646307 26 1 0 -0.307456 2.383524 1.785187 27 1 0 1.846226 2.022807 2.424031 28 1 0 4.554714 -2.286773 1.120562 29 1 0 3.434756 -3.630998 0.896382 30 1 0 3.036270 -2.337204 2.053288 31 1 0 -0.496942 4.020774 -0.036792 32 1 0 -0.791041 2.730659 -1.208136 33 1 0 -2.638279 -3.553963 -0.277202 34 1 0 -3.940077 0.035132 -0.136069 35 1 0 -2.787968 3.456236 -0.370589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3910646 0.2990811 0.2053840 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1892.8965456384 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64825601 A.U. after 16 cycles Convg = 0.3392D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006653238 RMS 0.000850533 Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 3.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00297 0.00531 0.00961 0.01268 Eigenvalues --- 0.01312 0.01352 0.01376 0.01517 0.01942 Eigenvalues --- 0.02200 0.02415 0.02748 0.02960 0.03218 Eigenvalues --- 0.03425 0.04374 0.04682 0.04807 0.05020 Eigenvalues --- 0.05240 0.05434 0.05494 0.05628 0.05720 Eigenvalues --- 0.05990 0.06077 0.06295 0.06587 0.07096 Eigenvalues --- 0.07254 0.07348 0.07438 0.08077 0.09212 Eigenvalues --- 0.10229 0.10966 0.11118 0.13574 0.13709 Eigenvalues --- 0.14291 0.14547 0.15472 0.15754 0.15971 Eigenvalues --- 0.15992 0.16001 0.16014 0.16024 0.16068 Eigenvalues --- 0.16212 0.16491 0.17321 0.18053 0.19058 Eigenvalues --- 0.20134 0.21526 0.21693 0.21718 0.22036 Eigenvalues --- 0.22951 0.24440 0.25029 0.25215 0.25499 Eigenvalues --- 0.26043 0.26999 0.27462 0.28807 0.34068 Eigenvalues --- 0.34170 0.34266 0.34409 0.34485 0.34495 Eigenvalues --- 0.34609 0.34652 0.34725 0.35163 0.38142 Eigenvalues --- 0.38563 0.39718 0.41091 0.41762 0.42025 Eigenvalues --- 0.45092 0.51203 0.51275 0.51468 0.53217 Eigenvalues --- 0.61756 0.62476 0.67734 0.76842 0.80479 Eigenvalues --- 0.92826 0.93737 0.99876 1.022521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.896 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.55944 -0.55944 Cosine: 0.896 > 0.500 Length: 1.116 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.09608880 RMS(Int)= 0.00418369 Iteration 2 RMS(Cart)= 0.00635329 RMS(Int)= 0.00012724 Iteration 3 RMS(Cart)= 0.00003768 RMS(Int)= 0.00012494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89403 0.00016 0.00026 -0.00265 -0.00238 2.89165 R2 2.93544 0.00011 0.00097 -0.00153 -0.00058 2.93486 R3 2.73122 0.00058 0.00013 0.00091 0.00104 2.73226 R4 2.06767 0.00008 -0.00008 0.00023 0.00014 2.06782 R5 2.66870 0.00092 0.00065 0.00342 0.00408 2.67278 R6 2.67745 -0.00079 0.00081 -0.00279 -0.00199 2.67546 R7 2.06917 -0.00004 -0.00007 0.00011 0.00004 2.06921 R8 2.90831 0.00047 0.00044 0.00008 0.00052 2.90883 R9 2.69667 0.00027 -0.00061 0.00043 -0.00017 2.69650 R10 2.07359 0.00005 0.00026 0.00039 0.00065 2.07424 R11 2.58220 0.00151 0.00088 0.00258 0.00346 2.58566 R12 1.90814 0.00119 0.00050 0.00172 0.00222 1.91036 R13 2.70713 -0.00042 -0.00103 -0.00261 -0.00362 2.70351 R14 3.06864 -0.00384 0.00430 -0.00498 -0.00068 3.06796 R15 2.91571 0.00061 0.00034 0.00367 0.00400 2.91971 R16 2.69906 0.00024 0.00118 0.00265 0.00383 2.70288 R17 2.07836 0.00014 -0.00011 0.00023 0.00012 2.07848 R18 1.83352 -0.00006 -0.00014 -0.00009 -0.00023 1.83329 R19 2.87152 0.00045 0.00009 -0.00036 -0.00027 2.87125 R20 2.32000 -0.00041 -0.00005 -0.00066 -0.00071 2.31929 R21 2.89531 0.00016 -0.00023 0.00012 -0.00011 2.89520 R22 2.07345 0.00009 0.00022 0.00040 0.00062 2.07407 R23 3.07492 -0.00609 0.00631 -0.00591 0.00040 3.07533 R24 3.06371 -0.00665 0.00386 -0.00950 -0.00564 3.05806 R25 2.78769 0.00127 0.00015 0.00094 0.00109 2.78877 R26 1.83356 -0.00026 -0.00001 -0.00055 -0.00056 1.83300 R27 2.06812 0.00017 0.00013 0.00059 0.00072 2.06884 R28 2.06760 -0.00001 -0.00008 -0.00018 -0.00027 2.06733 R29 2.06777 -0.00003 -0.00002 -0.00009 -0.00011 2.06766 R30 2.68602 0.00004 0.00095 0.00096 0.00192 2.68793 R31 2.08360 0.00021 -0.00006 0.00025 0.00019 2.08379 R32 2.07040 -0.00036 -0.00041 -0.00047 -0.00088 2.06952 R33 1.83460 0.00066 0.00023 -0.00082 -0.00059 1.83401 R34 1.83398 0.00070 0.00002 -0.00103 -0.00101 1.83297 R35 1.83137 -0.00035 0.00009 -0.00038 -0.00029 1.83108 A1 1.88987 -0.00024 -0.00024 -0.00896 -0.00936 1.88051 A2 1.95244 -0.00047 0.00289 0.00183 0.00478 1.95722 A3 1.91088 0.00047 -0.00161 0.00363 0.00206 1.91294 A4 1.95094 0.00077 0.00126 0.00454 0.00586 1.95680 A5 1.90098 -0.00016 0.00013 0.00145 0.00163 1.90261 A6 1.85794 -0.00036 -0.00255 -0.00218 -0.00477 1.85317 A7 1.93574 -0.00004 0.00090 -0.00776 -0.00701 1.92873 A8 1.90661 -0.00004 0.00252 0.00732 0.00991 1.91652 A9 1.91983 -0.00001 0.00003 -0.00413 -0.00411 1.91572 A10 1.88284 -0.00027 -0.00184 -0.00203 -0.00379 1.87905 A11 1.92562 0.00030 -0.00168 0.00451 0.00284 1.92847 A12 1.89222 0.00006 0.00008 0.00244 0.00250 1.89472 A13 1.95034 -0.00010 0.00162 0.00004 0.00150 1.95184 A14 1.94154 -0.00017 0.00029 0.00067 0.00098 1.94252 A15 1.89174 0.00015 -0.00049 0.00009 -0.00033 1.89141 A16 1.85399 0.00050 -0.00151 0.00180 0.00033 1.85432 A17 1.88661 -0.00012 -0.00019 -0.00406 -0.00419 1.88242 A18 1.93930 -0.00026 0.00028 0.00135 0.00159 1.94089 A19 2.11549 -0.00059 -0.00226 -0.00319 -0.00633 2.10916 A20 2.03077 0.00047 -0.00331 0.00094 -0.00332 2.02746 A21 2.09009 0.00022 -0.00438 -0.00329 -0.00858 2.08151 A22 1.99763 0.00002 0.00025 -0.00064 -0.00057 1.99707 A23 2.11088 0.00030 -0.00967 -0.00705 -0.01671 2.09417 A24 1.95915 0.00057 0.00254 0.00728 0.00963 1.96878 A25 1.84768 -0.00040 -0.00071 -0.00644 -0.00707 1.84061 A26 1.88307 0.00002 0.00001 -0.00094 -0.00092 1.88215 A27 1.93150 -0.00014 -0.00073 -0.00082 -0.00150 1.92999 A28 1.91231 -0.00005 0.00015 0.00058 0.00078 1.91309 A29 1.92892 0.00000 -0.00128 0.00016 -0.00117 1.92776 A30 1.87698 0.00042 -0.00097 0.00230 0.00132 1.87830 A31 2.01487 -0.00050 -0.00068 -0.00194 -0.00264 2.01223 A32 2.14155 0.00008 0.00140 0.00156 0.00295 2.14449 A33 2.12675 0.00042 -0.00069 0.00029 -0.00042 2.12632 A34 1.91992 -0.00048 -0.00144 0.00321 0.00160 1.92152 A35 1.97984 -0.00004 -0.00120 0.00273 0.00155 1.98140 A36 1.80624 0.00029 0.00075 -0.00007 0.00071 1.80694 A37 1.98965 0.00107 0.00235 0.00601 0.00838 1.99802 A38 1.89637 -0.00018 -0.00048 -0.00597 -0.00639 1.88998 A39 1.85974 -0.00076 -0.00006 -0.00751 -0.00759 1.85215 A40 1.75710 -0.00008 0.00232 0.00450 0.00681 1.76391 A41 1.77641 -0.00072 0.00211 -0.00146 0.00065 1.77706 A42 2.06740 -0.00005 -0.00340 -0.00640 -0.00980 2.05760 A43 1.78121 -0.00052 0.00056 -0.00024 0.00032 1.78153 A44 1.99247 0.00067 -0.00276 0.00062 -0.00214 1.99033 A45 2.04401 0.00049 0.00198 0.00363 0.00562 2.04963 A46 1.88362 0.00010 0.00030 0.00141 0.00171 1.88533 A47 1.90277 -0.00032 0.00067 -0.00287 -0.00221 1.90056 A48 1.89491 0.00023 -0.00063 0.00238 0.00174 1.89665 A49 1.98336 0.00006 0.00010 0.00103 0.00113 1.98450 A50 1.87471 -0.00006 -0.00007 -0.00090 -0.00097 1.87374 A51 1.90392 0.00006 0.00039 -0.00027 0.00012 1.90404 A52 1.90115 0.00004 -0.00046 0.00054 0.00008 1.90123 A53 1.87779 -0.00062 -0.00027 -0.00200 -0.00228 1.87551 A54 1.87650 -0.00008 -0.00002 -0.00170 -0.00173 1.87477 A55 1.93948 0.00051 0.00005 0.00390 0.00395 1.94343 A56 1.94525 0.00012 0.00030 -0.00208 -0.00178 1.94347 A57 1.95621 0.00016 -0.00093 0.00057 -0.00035 1.95586 A58 1.86772 -0.00008 0.00091 0.00127 0.00218 1.86990 A59 1.91706 -0.00005 -0.00598 -0.00385 -0.00983 1.90723 A60 1.91347 0.00058 -0.00330 0.00515 0.00186 1.91533 A61 1.87293 0.00037 -0.00096 0.00137 0.00040 1.87333 D1 -1.00863 -0.00043 0.00208 -0.03106 -0.02895 -1.03758 D2 -3.08172 -0.00005 0.00223 -0.02844 -0.02619 -3.10791 D3 1.12647 -0.00009 0.00059 -0.03340 -0.03281 1.09366 D4 1.14892 0.00006 0.00541 -0.03039 -0.02496 1.12395 D5 -0.92417 0.00044 0.00556 -0.02776 -0.02221 -0.94638 D6 -2.99917 0.00040 0.00392 -0.03272 -0.02882 -3.02799 D7 -3.07903 -0.00037 0.00299 -0.02965 -0.02663 -3.10566 D8 1.13106 0.00000 0.00313 -0.02703 -0.02387 1.10719 D9 -0.94393 -0.00003 0.00150 -0.03199 -0.03049 -0.97442 D10 0.88531 -0.00016 -0.00603 0.01425 0.00819 0.89349 D11 -1.18365 -0.00061 -0.00539 0.01151 0.00611 -1.17754 D12 2.96245 -0.00028 -0.00560 0.00934 0.00371 2.96616 D13 -1.27314 0.00009 -0.01034 0.01520 0.00485 -1.26829 D14 2.94109 -0.00035 -0.00971 0.01246 0.00278 2.94386 D15 0.80401 -0.00002 -0.00991 0.01028 0.00037 0.80438 D16 2.96198 0.00017 -0.00803 0.01428 0.00621 2.96820 D17 0.89302 -0.00027 -0.00740 0.01154 0.00414 0.89716 D18 -1.24406 0.00006 -0.00760 0.00936 0.00174 -1.24232 D19 2.48121 -0.00031 -0.02236 -0.04407 -0.06640 2.41480 D20 -0.98531 0.00007 -0.06075 -0.06328 -0.12397 -1.10928 D21 -1.67923 -0.00041 -0.01972 -0.05109 -0.07088 -1.75011 D22 1.13744 -0.00002 -0.05810 -0.07031 -0.12844 1.00900 D23 0.39456 -0.00039 -0.02044 -0.04815 -0.06861 0.32595 D24 -3.07196 -0.00001 -0.05883 -0.06737 -0.12617 3.08505 D25 1.12602 0.00084 0.00278 0.01941 0.02212 1.14814 D26 -3.06979 0.00060 0.00525 0.02253 0.02775 -3.04204 D27 -1.00571 0.00068 0.00328 0.02682 0.03011 -0.97560 D28 2.93173 0.00049 -0.03409 -0.00412 -0.03828 2.89344 D29 0.82600 0.00072 -0.03555 0.00221 -0.03328 0.79271 D30 -1.25938 0.00048 -0.03254 -0.00339 -0.03592 -1.29531 D31 -0.83994 0.00033 0.00523 0.01432 0.01961 -0.82033 D32 1.26917 0.00023 0.00534 0.01334 0.01869 1.28786 D33 -2.94863 0.00003 0.00348 0.00971 0.01324 -2.93539 D34 1.28043 0.00038 0.00557 0.01632 0.02191 1.30235 D35 -2.89364 0.00028 0.00567 0.01535 0.02100 -2.87264 D36 -0.82825 0.00008 0.00382 0.01172 0.01555 -0.81271 D37 -2.92013 0.00028 0.00498 0.01677 0.02179 -2.89833 D38 -0.81101 0.00018 0.00509 0.01580 0.02088 -0.79013 D39 1.25437 -0.00002 0.00323 0.01217 0.01543 1.26979 D40 -1.13644 0.00010 -0.00021 0.00857 0.00828 -1.12816 D41 3.02074 0.00001 -0.00141 0.00698 0.00566 3.02640 D42 0.97293 0.00000 -0.00044 0.01007 0.00963 0.98256 D43 3.02873 0.00053 -0.01477 0.00774 -0.00690 3.02182 D44 -0.12004 0.00034 -0.01125 -0.00634 -0.01747 -0.13751 D45 0.22291 0.00010 0.02473 0.02683 0.05143 0.27434 D46 -2.92586 -0.00009 0.02825 0.01274 0.04086 -2.88499 D47 -1.02820 0.00003 -0.00087 0.01466 0.01385 -1.01435 D48 1.22357 0.00104 0.00012 0.02783 0.02800 1.25156 D49 -3.05167 0.00029 -0.00007 0.02016 0.02014 -3.03153 D50 2.58074 -0.00017 -0.05100 -0.05063 -0.10162 2.47912 D51 0.75062 0.00058 -0.05273 -0.05121 -0.10394 0.64668 D52 -1.51799 0.00059 -0.05481 -0.05017 -0.10498 -1.62297 D53 0.86850 -0.00033 -0.00260 -0.02977 -0.03235 0.83614 D54 -1.37793 -0.00075 -0.00166 -0.04122 -0.04288 -1.42081 D55 2.83439 -0.00033 -0.00272 -0.03138 -0.03411 2.80028 D56 -1.19159 -0.00010 -0.00286 -0.02582 -0.02865 -1.22024 D57 2.84518 -0.00052 -0.00191 -0.03727 -0.03918 2.80600 D58 0.77431 -0.00010 -0.00298 -0.02744 -0.03041 0.74391 D59 2.96024 0.00002 -0.00087 -0.02587 -0.02672 2.93352 D60 0.71382 -0.00039 0.00008 -0.03732 -0.03725 0.67657 D61 -1.35704 0.00002 -0.00099 -0.02748 -0.02848 -1.38552 D62 -3.09622 -0.00011 0.00666 0.01765 0.02439 -3.07183 D63 -0.96927 0.00025 0.00887 0.02200 0.03080 -0.93847 D64 1.15233 0.00010 0.00770 0.02229 0.02999 1.18232 D65 -2.07185 -0.00008 0.00247 -0.00510 -0.00263 -2.07448 D66 2.17405 0.00004 0.00254 -0.00376 -0.00122 2.17283 D67 0.05572 -0.00021 0.00352 -0.00684 -0.00332 0.05240 D68 1.07684 0.00010 -0.00104 0.00885 0.00781 1.08465 D69 -0.96044 0.00022 -0.00097 0.01018 0.00922 -0.95122 D70 -3.07877 -0.00002 0.00001 0.00710 0.00711 -3.07166 D71 1.02383 0.00013 -0.00192 0.04656 0.04467 1.06850 D72 3.12101 -0.00011 -0.00173 0.04206 0.04037 -3.12180 D73 -1.12368 0.00002 -0.00062 0.04473 0.04415 -1.07953 D74 -3.04368 0.00036 -0.00294 0.05874 0.05576 -2.98792 D75 -0.94650 0.00012 -0.00274 0.05424 0.05147 -0.89504 D76 1.09199 0.00025 -0.00163 0.05691 0.05524 1.14723 D77 -0.95206 0.00025 -0.00217 0.04975 0.04757 -0.90449 D78 1.14512 0.00002 -0.00198 0.04525 0.04328 1.18840 D79 -3.09957 0.00014 -0.00087 0.04792 0.04705 -3.05252 D80 1.56161 0.00107 0.04013 0.06451 0.10464 1.66625 D81 -2.89530 0.00016 0.04312 0.06413 0.10725 -2.78805 D82 -0.67275 0.00080 0.04433 0.06889 0.11322 -0.55953 D83 -2.66588 0.00156 0.05634 0.10747 0.16381 -2.50207 D84 1.80617 0.00198 0.05317 0.10318 0.15635 1.96252 D85 -0.38280 0.00122 0.05504 0.10029 0.15533 -0.22747 D86 -3.03406 -0.00020 0.00230 0.00385 0.00616 -3.02790 D87 1.19603 0.00021 0.00233 0.00830 0.01063 1.20665 D88 -0.89685 0.00012 0.00159 0.00773 0.00932 -0.88754 Item Value Threshold Converged? Maximum Force 0.006653 0.002500 NO RMS Force 0.000851 0.001667 YES Maximum Displacement 0.582394 0.010000 NO RMS Displacement 0.096768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530195 0.000000 3 C 1.553061 2.490410 0.000000 4 N 1.445852 2.469737 2.488634 0.000000 5 O 2.420414 1.414374 2.862881 2.936536 0.000000 6 O 2.411283 1.415791 3.750662 2.830099 2.284727 7 C 2.561151 2.876371 1.539285 3.134269 2.439826 8 O 2.461300 2.974333 1.426924 3.727697 3.527636 9 C 2.447721 3.646669 3.393737 1.368272 4.288308 10 C 2.946369 2.391755 2.569042 3.624641 1.430637 11 P 3.938777 2.633975 5.108674 4.264249 2.861696 12 O 3.018231 3.566732 2.364082 2.890918 2.968293 13 C 3.798014 4.845061 4.601304 2.440726 5.197921 14 O 2.788021 4.064131 3.692652 2.280639 4.994560 15 C 3.849199 3.065506 3.327908 4.861043 2.478661 16 O 4.867558 3.759104 6.185593 5.203994 4.360888 17 O 4.342049 2.828672 5.147753 5.081318 2.923891 18 O 4.706290 3.535697 5.815691 4.656296 3.245254 19 O 4.797473 3.658105 4.587363 5.690911 2.871968 20 H 1.094241 2.159260 2.171763 2.041940 3.357454 21 H 2.161837 1.094978 2.735819 3.402570 2.069738 22 H 2.165940 3.434217 1.097640 2.629396 3.797751 23 H 2.097968 2.789153 2.763098 1.010919 2.740520 24 H 3.485785 3.808792 2.148595 4.146046 3.374935 25 H 2.649969 3.368900 1.953273 3.902724 4.200370 26 H 3.838767 3.269856 3.473709 4.223795 1.996513 27 H 3.845645 4.127656 3.219425 3.681442 3.225303 28 H 4.386505 5.609487 4.901865 3.143949 5.944316 29 H 4.469004 5.390979 5.470815 3.174875 5.857329 30 H 3.998051 4.828588 4.739826 2.555346 4.887445 31 H 4.531610 4.010902 3.658298 5.509364 3.392300 32 H 3.573355 2.833975 3.119706 4.812632 2.785289 33 H 5.288969 4.330478 6.701230 5.377973 4.876095 34 H 5.066461 3.538231 5.756659 5.719157 3.270518 35 H 5.443409 4.293747 5.183289 6.462374 3.717424 6 7 8 9 10 6 O 0.000000 7 C 4.191218 0.000000 8 O 4.270347 2.373685 0.000000 9 C 3.749422 4.282467 4.536510 0.000000 10 C 3.597971 1.545043 3.050892 4.959493 0.000000 11 P 1.623496 5.212201 5.522343 5.218344 4.196972 12 O 4.622721 1.430305 3.577648 3.904955 2.446747 13 C 4.804414 5.186216 5.874961 1.519398 5.871037 14 O 4.138078 4.897215 4.543113 1.227315 5.629605 15 C 4.256906 2.587671 3.114450 6.150289 1.532074 16 O 2.509635 6.569062 6.450466 5.867682 5.672915 17 O 2.516072 5.118111 5.195345 6.184813 3.874834 18 O 2.656163 5.629647 6.464298 5.616021 4.558664 19 O 4.509589 3.787382 4.444567 7.028456 2.382870 20 H 2.694338 3.490606 2.648777 2.481755 3.913961 21 H 2.047020 3.212157 2.650387 4.477137 2.638026 22 H 4.552612 2.147156 2.091402 3.161468 3.483159 23 H 3.219779 2.888471 4.122997 2.060670 3.327897 24 H 5.181586 1.099887 2.485581 5.190957 2.176621 25 H 4.485834 3.221987 0.970133 4.457754 3.934745 26 H 4.280122 2.157781 4.070778 5.560065 1.097553 27 H 5.136604 1.960886 4.302347 4.732262 2.556318 28 H 5.739317 5.510702 6.156246 2.141126 6.422133 29 H 5.078473 6.137720 6.667663 2.137657 6.693906 30 H 4.798016 4.998463 6.107447 2.200538 5.554336 31 H 5.282656 2.737720 3.330532 6.755449 2.138815 32 H 4.029492 2.906641 2.526594 6.001470 2.183641 33 H 2.959877 7.088252 7.112890 5.900321 6.259422 34 H 3.298151 5.489278 5.836702 6.887398 4.089705 35 H 5.110014 4.509285 4.791555 7.768353 3.223326 11 12 13 14 15 11 P 0.000000 12 O 5.638355 0.000000 13 C 6.064415 4.414385 0.000000 14 O 5.691234 4.771688 2.404539 0.000000 15 C 4.635129 3.802587 7.223701 6.623265 0.000000 16 O 1.627392 7.039293 6.739015 6.085326 5.961456 17 O 1.618257 5.881458 7.211328 6.566931 3.764013 18 O 1.475755 5.753342 6.130094 6.324837 5.231995 19 O 4.369431 4.786113 8.020142 7.573245 1.422393 20 H 4.296696 4.008303 3.987843 2.310466 4.583438 21 H 2.982471 4.225524 5.791682 4.673593 2.721492 22 H 6.000772 2.461541 4.239389 3.392105 4.322983 23 H 4.410477 2.279228 2.576901 3.161090 4.745477 24 H 6.152440 2.086851 6.083471 5.704372 2.694878 25 H 5.847883 4.274334 5.875140 4.203862 3.995201 26 H 4.621956 2.558940 6.247503 6.379102 2.117937 27 H 5.929173 0.969982 5.078703 5.673882 3.880055 28 H 7.069464 4.655789 1.094782 2.739950 7.766104 29 H 6.242188 5.436495 1.093985 2.690918 8.008047 30 H 5.872235 4.038673 1.094158 3.311991 7.003423 31 H 5.726873 3.939424 7.786570 7.221623 1.102695 32 H 4.565505 4.262810 7.236915 6.278728 1.095144 33 H 2.152467 7.390693 6.591477 6.158844 6.712849 34 H 2.149400 6.197599 7.812233 7.372543 3.907849 35 H 4.901872 5.621731 8.840683 8.213396 1.945089 16 17 18 19 20 16 O 0.000000 17 O 2.523669 0.000000 18 O 2.604382 2.645236 0.000000 19 O 5.701240 3.253759 4.799691 0.000000 20 H 4.883036 4.713252 5.259103 5.535443 0.000000 21 H 3.898384 2.623999 4.125986 3.332182 2.464363 22 H 7.019612 6.184492 6.632258 5.614974 2.558735 23 H 5.563670 5.221302 4.515368 5.498541 2.942162 24 H 7.499522 5.856284 6.602935 3.992852 4.281033 25 H 6.567998 5.609708 6.899890 5.264330 2.429686 26 H 6.201457 4.351550 4.652495 2.511574 4.872012 27 H 7.430575 6.105839 5.857104 4.684753 4.883345 28 H 7.767334 8.130204 7.166236 8.680038 4.526345 29 H 6.686337 7.533290 6.284198 8.719248 4.493649 30 H 6.725031 7.038747 5.700082 7.691116 4.446310 31 H 7.061704 4.848571 6.258539 2.093158 5.263690 32 H 5.676316 3.619215 5.443062 2.095890 4.078274 33 H 0.970515 3.360148 2.657043 6.462634 5.300302 34 H 3.114883 0.969968 2.667207 3.061856 5.554054 35 H 6.064711 3.558424 5.460585 0.968965 6.064813 21 22 23 24 25 21 H 0.000000 22 H 3.767594 0.000000 23 H 3.801529 2.907623 0.000000 24 H 3.918789 2.536830 3.921269 0.000000 25 H 3.003417 2.310026 4.489690 3.372978 0.000000 26 H 3.631398 4.242017 3.685054 2.619738 4.977198 27 H 4.771242 3.393607 2.920132 2.380084 5.085101 28 H 6.495987 4.304707 3.247927 6.275639 6.107907 29 H 6.324183 5.174285 3.425166 7.075200 6.584735 30 H 5.861746 4.488432 2.264710 5.924233 6.274753 31 H 3.676445 4.498720 5.332495 2.393570 4.253431 32 H 2.149199 4.153001 4.925319 3.032262 3.271455 33 H 4.644831 7.451907 5.705691 8.077334 7.208456 34 H 3.397720 6.805009 5.712912 6.173488 6.349584 35 H 3.753241 6.220537 6.354835 4.578886 5.551175 26 27 28 29 30 26 H 0.000000 27 H 2.245571 0.000000 28 H 6.790436 5.333329 0.000000 29 H 7.088902 6.082163 1.763508 0.000000 30 H 5.750159 4.533356 1.783087 1.780652 0.000000 31 H 2.467019 3.912809 8.208863 8.653301 7.557079 32 H 3.048298 4.555627 7.776786 7.964936 7.176552 33 H 6.715859 7.773227 7.653494 6.403963 6.555049 34 H 4.343555 6.274835 8.738796 8.158149 7.523469 35 H 3.432380 5.553130 9.492630 9.522448 8.570095 31 32 33 34 35 31 H 0.000000 32 H 1.768320 0.000000 33 H 7.809082 6.493517 0.000000 34 H 4.934853 3.977757 3.844032 0.000000 35 H 2.386770 2.281464 6.895832 3.343497 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249706 -0.064969 0.721888 2 6 0 0.265187 0.006900 0.518348 3 6 0 -1.793437 1.389580 0.747266 4 7 0 -1.897670 -0.870770 -0.288713 5 8 0 0.571407 0.666057 -0.694993 6 8 0 0.801871 -1.301111 0.443916 7 6 0 -1.309920 2.202732 -0.466980 8 8 0 -1.340807 2.091997 1.903920 9 6 0 -2.900157 -1.740577 0.043886 10 6 0 0.205504 2.048770 -0.725718 11 15 0 2.311666 -1.528520 -0.107938 12 8 0 -2.062440 1.710779 -1.579395 13 6 0 -3.601776 -2.402073 -1.130304 14 8 0 -3.206550 -1.991053 1.205647 15 6 0 1.092941 2.935879 0.153340 16 8 0 2.825300 -2.723034 0.870696 17 8 0 3.082924 -0.240610 0.496384 18 8 0 2.485754 -1.812534 -1.545604 19 8 0 2.422503 2.833252 -0.341568 20 1 0 -1.468958 -0.544256 1.680833 21 1 0 0.728164 0.525970 1.364041 22 1 0 -2.889744 1.349757 0.710674 23 1 0 -1.833085 -0.531138 -1.238680 24 1 0 -1.546961 3.260408 -0.280211 25 1 0 -1.723457 1.655299 2.681115 26 1 0 0.409771 2.345467 -1.762476 27 1 0 -1.741044 2.155438 -2.379300 28 1 0 -4.660602 -2.124353 -1.112820 29 1 0 -3.546934 -3.487448 -1.004779 30 1 0 -3.177810 -2.135334 -2.103075 31 1 0 0.712548 3.967636 0.071393 32 1 0 1.023296 2.649079 1.207966 33 1 0 2.693661 -3.577467 0.429659 34 1 0 3.740533 0.076812 -0.142076 35 1 0 2.997817 3.309927 0.275431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3908717 0.3011516 0.2064378 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1895.5768030068 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64914062 A.U. after 16 cycles Convg = 0.3573D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006211404 RMS 0.000811548 Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 5.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00277 0.00524 0.00869 0.01271 Eigenvalues --- 0.01311 0.01354 0.01376 0.01518 0.02033 Eigenvalues --- 0.02214 0.02496 0.02619 0.02920 0.03300 Eigenvalues --- 0.03448 0.04307 0.04676 0.04834 0.04853 Eigenvalues --- 0.05231 0.05428 0.05510 0.05592 0.05864 Eigenvalues --- 0.06026 0.06060 0.06278 0.06624 0.07146 Eigenvalues --- 0.07286 0.07371 0.07457 0.08082 0.09197 Eigenvalues --- 0.10344 0.10950 0.11120 0.13609 0.13792 Eigenvalues --- 0.14484 0.14588 0.15284 0.15747 0.15952 Eigenvalues --- 0.15991 0.16001 0.16023 0.16031 0.16057 Eigenvalues --- 0.16282 0.16436 0.17460 0.18035 0.19296 Eigenvalues --- 0.20191 0.21554 0.21710 0.22011 0.22047 Eigenvalues --- 0.22998 0.24410 0.25020 0.25240 0.25367 Eigenvalues --- 0.26027 0.27030 0.27461 0.28945 0.34066 Eigenvalues --- 0.34174 0.34266 0.34408 0.34486 0.34496 Eigenvalues --- 0.34609 0.34652 0.34728 0.35230 0.38004 Eigenvalues --- 0.38556 0.39750 0.41084 0.41766 0.42012 Eigenvalues --- 0.45082 0.51113 0.51258 0.51299 0.51486 Eigenvalues --- 0.59804 0.62333 0.66629 0.76835 0.79360 Eigenvalues --- 0.92515 0.93686 1.00099 1.019991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.773 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.34072 -0.34072 Cosine: 0.983 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.08567778 RMS(Int)= 0.00329424 Iteration 2 RMS(Cart)= 0.00427498 RMS(Int)= 0.00008735 Iteration 3 RMS(Cart)= 0.00001999 RMS(Int)= 0.00008551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89165 -0.00017 -0.00081 -0.00277 -0.00352 2.88813 R2 2.93486 0.00031 -0.00020 0.00314 0.00289 2.93775 R3 2.73226 0.00034 0.00036 0.00124 0.00159 2.73386 R4 2.06782 0.00012 0.00005 0.00066 0.00071 2.06853 R5 2.67278 0.00079 0.00139 0.00519 0.00658 2.67936 R6 2.67546 -0.00026 -0.00068 -0.00377 -0.00444 2.67101 R7 2.06921 -0.00018 0.00001 -0.00046 -0.00045 2.06876 R8 2.90883 0.00015 0.00018 0.00162 0.00177 2.91060 R9 2.69650 -0.00007 -0.00006 -0.00057 -0.00063 2.69586 R10 2.07424 0.00002 0.00022 0.00060 0.00082 2.07506 R11 2.58566 0.00179 0.00118 0.00472 0.00590 2.59156 R12 1.91036 0.00063 0.00076 0.00224 0.00299 1.91336 R13 2.70351 -0.00056 -0.00123 -0.00549 -0.00666 2.69685 R14 3.06796 -0.00179 -0.00023 -0.00844 -0.00867 3.05929 R15 2.91971 -0.00027 0.00136 0.00255 0.00386 2.92357 R16 2.70288 -0.00007 0.00130 0.00305 0.00435 2.70724 R17 2.07848 -0.00005 0.00004 -0.00006 -0.00002 2.07846 R18 1.83329 0.00001 -0.00008 -0.00038 -0.00046 1.83283 R19 2.87125 0.00052 -0.00009 0.00066 0.00057 2.87181 R20 2.31929 -0.00075 -0.00024 -0.00142 -0.00166 2.31763 R21 2.89520 -0.00019 -0.00004 -0.00111 -0.00114 2.89406 R22 2.07407 0.00009 0.00021 0.00097 0.00119 2.07526 R23 3.07533 -0.00621 0.00014 -0.01414 -0.01400 3.06132 R24 3.05806 -0.00481 -0.00192 -0.01641 -0.01834 3.03973 R25 2.78877 0.00120 0.00037 0.00176 0.00213 2.79091 R26 1.83300 0.00002 -0.00019 -0.00049 -0.00068 1.83232 R27 2.06884 0.00007 0.00024 0.00108 0.00132 2.07016 R28 2.06733 -0.00000 -0.00009 -0.00036 -0.00045 2.06688 R29 2.06766 -0.00004 -0.00004 -0.00028 -0.00032 2.06734 R30 2.68793 0.00010 0.00065 0.00150 0.00215 2.69008 R31 2.08379 -0.00005 0.00007 0.00005 0.00011 2.08391 R32 2.06952 0.00030 -0.00030 0.00025 -0.00005 2.06948 R33 1.83401 0.00095 -0.00020 -0.00025 -0.00045 1.83355 R34 1.83297 0.00101 -0.00034 -0.00038 -0.00072 1.83225 R35 1.83108 -0.00011 -0.00010 -0.00046 -0.00056 1.83052 A1 1.88051 -0.00022 -0.00319 -0.00651 -0.00995 1.87057 A2 1.95722 -0.00011 0.00163 0.00116 0.00291 1.96012 A3 1.91294 0.00010 0.00070 0.00227 0.00303 1.91597 A4 1.95680 0.00029 0.00200 0.01063 0.01268 1.96949 A5 1.90261 0.00009 0.00055 0.00003 0.00070 1.90331 A6 1.85317 -0.00014 -0.00163 -0.00751 -0.00920 1.84397 A7 1.92873 -0.00016 -0.00239 -0.00848 -0.01113 1.91760 A8 1.91652 0.00015 0.00338 0.00932 0.01278 1.92931 A9 1.91572 -0.00042 -0.00140 -0.00885 -0.01023 1.90548 A10 1.87905 0.00012 -0.00129 -0.00298 -0.00408 1.87497 A11 1.92847 0.00025 0.00097 0.00683 0.00775 1.93621 A12 1.89472 0.00008 0.00085 0.00465 0.00550 1.90021 A13 1.95184 0.00041 0.00051 0.01026 0.01042 1.96227 A14 1.94252 -0.00026 0.00034 -0.00463 -0.00422 1.93830 A15 1.89141 0.00015 -0.00011 0.00321 0.00324 1.89466 A16 1.85432 -0.00013 0.00011 -0.00723 -0.00700 1.84733 A17 1.88242 -0.00030 -0.00143 -0.00399 -0.00535 1.87707 A18 1.94089 0.00014 0.00054 0.00239 0.00285 1.94374 A19 2.10916 0.00022 -0.00216 -0.00165 -0.00400 2.10516 A20 2.02746 -0.00007 -0.00113 0.00347 0.00214 2.02959 A21 2.08151 0.00016 -0.00292 0.00143 -0.00168 2.07983 A22 1.99707 0.00005 -0.00019 -0.00055 -0.00108 1.99599 A23 2.09417 0.00206 -0.00570 0.00252 -0.00317 2.09099 A24 1.96878 -0.00037 0.00328 0.00469 0.00757 1.97634 A25 1.84061 0.00024 -0.00241 -0.00098 -0.00324 1.83738 A26 1.88215 0.00013 -0.00031 -0.00239 -0.00263 1.87952 A27 1.92999 0.00001 -0.00051 0.00099 0.00055 1.93054 A28 1.91309 0.00009 0.00026 -0.00110 -0.00068 1.91240 A29 1.92776 -0.00010 -0.00040 -0.00133 -0.00181 1.92595 A30 1.87830 0.00039 0.00045 0.00211 0.00256 1.88086 A31 2.01223 -0.00024 -0.00090 -0.00288 -0.00379 2.00844 A32 2.14449 -0.00004 0.00100 0.00189 0.00289 2.14738 A33 2.12632 0.00028 -0.00014 0.00108 0.00093 2.12725 A34 1.92152 0.00034 0.00055 0.00268 0.00292 1.92443 A35 1.98140 -0.00021 0.00053 0.00121 0.00180 1.98320 A36 1.80694 0.00008 0.00024 0.00310 0.00339 1.81033 A37 1.99802 -0.00010 0.00285 0.00629 0.00913 2.00715 A38 1.88998 -0.00008 -0.00218 -0.00554 -0.00758 1.88241 A39 1.85215 -0.00003 -0.00258 -0.00911 -0.01173 1.84042 A40 1.76391 -0.00036 0.00232 0.00235 0.00467 1.76859 A41 1.77706 0.00037 0.00022 0.00296 0.00319 1.78025 A42 2.05760 -0.00005 -0.00334 -0.00692 -0.01026 2.04735 A43 1.78153 -0.00107 0.00011 -0.00671 -0.00661 1.77492 A44 1.99033 0.00064 -0.00073 0.00275 0.00203 1.99236 A45 2.04963 0.00025 0.00191 0.00517 0.00709 2.05672 A46 1.88533 0.00016 0.00058 0.00080 0.00139 1.88672 A47 1.90056 0.00017 -0.00075 -0.00081 -0.00156 1.89900 A48 1.89665 -0.00017 0.00059 0.00050 0.00109 1.89774 A49 1.98450 -0.00015 0.00039 0.00035 0.00073 1.98523 A50 1.87374 -0.00002 -0.00033 -0.00137 -0.00170 1.87204 A51 1.90404 0.00002 0.00004 -0.00037 -0.00033 1.90371 A52 1.90123 0.00014 0.00003 0.00160 0.00163 1.90286 A53 1.87551 -0.00023 -0.00078 -0.00385 -0.00463 1.87088 A54 1.87477 0.00040 -0.00059 0.00182 0.00122 1.87600 A55 1.94343 0.00006 0.00134 0.00470 0.00604 1.94947 A56 1.94347 -0.00013 -0.00061 -0.00129 -0.00190 1.94157 A57 1.95586 0.00004 -0.00012 -0.00238 -0.00249 1.95337 A58 1.86990 -0.00012 0.00074 0.00126 0.00199 1.87189 A59 1.90723 0.00052 -0.00335 -0.00023 -0.00358 1.90365 A60 1.91533 0.00134 0.00063 0.01358 0.01421 1.92954 A61 1.87333 0.00026 0.00014 0.00343 0.00356 1.87690 D1 -1.03758 0.00020 -0.00986 -0.01567 -0.02546 -1.06304 D2 -3.10791 0.00006 -0.00892 -0.01259 -0.02146 -3.12937 D3 1.09366 0.00013 -0.01118 -0.01859 -0.02970 1.06396 D4 1.12395 0.00034 -0.00851 -0.00605 -0.01454 1.10941 D5 -0.94638 0.00020 -0.00757 -0.00298 -0.01054 -0.95692 D6 -3.02799 0.00027 -0.00982 -0.00897 -0.01878 -3.04677 D7 -3.10566 0.00016 -0.00907 -0.01320 -0.02223 -3.12789 D8 1.10719 0.00002 -0.00813 -0.01013 -0.01823 1.08896 D9 -0.97442 0.00009 -0.01039 -0.01612 -0.02647 -1.00089 D10 0.89349 0.00007 0.00279 -0.00704 -0.00430 0.88919 D11 -1.17754 0.00015 0.00208 -0.00159 0.00050 -1.17704 D12 2.96616 0.00004 0.00127 -0.00377 -0.00253 2.96364 D13 -1.26829 0.00018 0.00165 -0.01091 -0.00927 -1.27756 D14 2.94386 0.00025 0.00095 -0.00547 -0.00446 2.93940 D15 0.80438 0.00014 0.00013 -0.00764 -0.00749 0.79689 D16 2.96820 0.00012 0.00212 -0.00802 -0.00595 2.96225 D17 0.89716 0.00019 0.00141 -0.00257 -0.00114 0.89602 D18 -1.24232 0.00009 0.00059 -0.00475 -0.00417 -1.24649 D19 2.41480 -0.00049 -0.02263 -0.07862 -0.10117 2.31363 D20 -1.10928 0.00040 -0.04224 -0.06913 -0.11130 -1.22058 D21 -1.75011 -0.00065 -0.02415 -0.07855 -0.10276 -1.85287 D22 1.00900 0.00024 -0.04376 -0.06906 -0.11289 0.89610 D23 0.32595 -0.00046 -0.02338 -0.07729 -0.10067 0.22528 D24 3.08505 0.00043 -0.04299 -0.06780 -0.11080 2.97425 D25 1.14814 0.00005 0.00754 0.02522 0.03267 1.18081 D26 -3.04204 0.00021 0.00945 0.02978 0.03925 -3.00279 D27 -0.97560 0.00052 0.01026 0.03747 0.04783 -0.92777 D28 2.89344 0.00190 -0.01304 0.06985 0.05668 2.95012 D29 0.79271 0.00193 -0.01134 0.07651 0.06526 0.85797 D30 -1.29531 0.00152 -0.01224 0.06746 0.05526 -1.24005 D31 -0.82033 0.00018 0.00668 0.03128 0.03807 -0.78227 D32 1.28786 0.00014 0.00637 0.03455 0.04095 1.32882 D33 -2.93539 0.00020 0.00451 0.03135 0.03596 -2.89944 D34 1.30235 0.00001 0.00747 0.02694 0.03442 1.33677 D35 -2.87264 -0.00003 0.00715 0.03020 0.03731 -2.83533 D36 -0.81271 0.00004 0.00530 0.02700 0.03231 -0.78040 D37 -2.89833 -0.00005 0.00743 0.02382 0.03134 -2.86700 D38 -0.79013 -0.00010 0.00711 0.02709 0.03422 -0.75591 D39 1.26979 -0.00003 0.00526 0.02389 0.02923 1.29902 D40 -1.12816 0.00018 0.00282 0.02017 0.02284 -1.10532 D41 3.02640 -0.00008 0.00193 0.01497 0.01704 3.04344 D42 0.98256 0.00029 0.00328 0.02272 0.02602 1.00858 D43 3.02182 0.00047 -0.00235 0.01733 0.01502 3.03684 D44 -0.13751 0.00052 -0.00595 0.02296 0.01704 -0.12047 D45 0.27434 -0.00039 0.01752 0.00714 0.02463 0.29897 D46 -2.88499 -0.00035 0.01392 0.01278 0.02666 -2.85833 D47 -1.01435 -0.00014 0.00472 0.00115 0.00607 -1.00827 D48 1.25156 -0.00015 0.00954 0.01315 0.02283 1.27439 D49 -3.03153 -0.00024 0.00686 0.00473 0.01175 -3.01977 D50 2.47912 0.00125 -0.03462 -0.02434 -0.05896 2.42016 D51 0.64668 0.00238 -0.03541 -0.01866 -0.05408 0.59259 D52 -1.62297 0.00176 -0.03577 -0.02319 -0.05896 -1.68193 D53 0.83614 -0.00013 -0.01102 -0.03127 -0.04223 0.79391 D54 -1.42081 -0.00006 -0.01461 -0.04063 -0.05524 -1.47604 D55 2.80028 0.00010 -0.01162 -0.02919 -0.04080 2.75948 D56 -1.22024 -0.00020 -0.00976 -0.03373 -0.04342 -1.26366 D57 2.80600 -0.00013 -0.01335 -0.04310 -0.05643 2.74957 D58 0.74391 0.00003 -0.01036 -0.03165 -0.04199 0.70191 D59 2.93352 -0.00013 -0.00910 -0.03198 -0.04105 2.89247 D60 0.67657 -0.00007 -0.01269 -0.04134 -0.05406 0.62251 D61 -1.38552 0.00009 -0.00970 -0.02990 -0.03963 -1.42515 D62 -3.07183 0.00021 0.00831 0.01833 0.02682 -3.04501 D63 -0.93847 -0.00008 0.01049 0.02395 0.03426 -0.90420 D64 1.18232 -0.00003 0.01022 0.02233 0.03256 1.21488 D65 -2.07448 -0.00002 -0.00089 0.00202 0.00113 -2.07335 D66 2.17283 -0.00000 -0.00042 0.00383 0.00341 2.17625 D67 0.05240 0.00003 -0.00113 0.00119 0.00005 0.05245 D68 1.08465 -0.00007 0.00266 -0.00356 -0.00090 1.08375 D69 -0.95122 -0.00005 0.00314 -0.00175 0.00139 -0.94983 D70 -3.07166 -0.00001 0.00242 -0.00439 -0.00197 -3.07363 D71 1.06850 -0.00005 0.01522 0.03348 0.04877 1.11727 D72 -3.12180 -0.00011 0.01376 0.03086 0.04469 -3.07712 D73 -1.07953 0.00001 0.01504 0.03607 0.05120 -1.02834 D74 -2.98792 0.00015 0.01900 0.04404 0.06296 -2.92497 D75 -0.89504 0.00009 0.01754 0.04142 0.05887 -0.83617 D76 1.14723 0.00021 0.01882 0.04663 0.06538 1.21261 D77 -0.90449 -0.00003 0.01621 0.03459 0.05080 -0.85369 D78 1.18840 -0.00009 0.01475 0.03197 0.04671 1.23511 D79 -3.05252 0.00003 0.01603 0.03718 0.05322 -2.99930 D80 1.66625 0.00053 0.03565 0.08177 0.11743 1.78368 D81 -2.78805 0.00054 0.03654 0.08380 0.12033 -2.66772 D82 -0.55953 0.00047 0.03858 0.08708 0.12566 -0.43387 D83 -2.50207 0.00168 0.05581 0.15495 0.21076 -2.29131 D84 1.96252 0.00225 0.05327 0.15348 0.20675 2.16927 D85 -0.22747 0.00211 0.05292 0.15196 0.20488 -0.02259 D86 -3.02790 0.00013 0.00210 0.00538 0.00748 -3.02042 D87 1.20665 -0.00015 0.00362 0.00622 0.00983 1.21649 D88 -0.88754 0.00007 0.00317 0.00713 0.01031 -0.87723 Item Value Threshold Converged? Maximum Force 0.006211 0.002500 NO RMS Force 0.000812 0.001667 YES Maximum Displacement 0.385397 0.010000 NO RMS Displacement 0.086442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528333 0.000000 3 C 1.554592 2.481086 0.000000 4 N 1.446695 2.471273 2.501173 0.000000 5 O 2.412299 1.417858 2.855820 2.920747 0.000000 6 O 2.418586 1.413439 3.749174 2.850385 2.282228 7 C 2.572202 2.875096 1.540223 3.165138 2.441177 8 O 2.458767 2.958979 1.426589 3.733364 3.530663 9 C 2.448367 3.616150 3.455686 1.371392 4.258627 10 C 2.952278 2.390875 2.577972 3.627532 1.427111 11 P 3.944055 2.625526 5.098863 4.307941 2.881325 12 O 3.054029 3.605443 2.363726 2.958993 2.997531 13 C 3.798453 4.825362 4.656535 2.440639 5.173863 14 O 2.788575 4.008948 3.779912 2.284450 4.952104 15 C 3.888430 3.077832 3.377719 4.886362 2.476702 16 O 4.852310 3.731122 6.144154 5.243623 4.364703 17 O 4.309897 2.798621 5.083830 5.080033 2.925344 18 O 4.740673 3.546410 5.852930 4.730223 3.285924 19 O 4.857569 3.717463 4.642176 5.716786 2.893564 20 H 1.094618 2.160114 2.173904 2.036072 3.354585 21 H 2.152536 1.094741 2.700482 3.399287 2.078002 22 H 2.170020 3.428626 1.098073 2.645854 3.785274 23 H 2.101312 2.840637 2.737677 1.012504 2.776678 24 H 3.489349 3.790163 2.147434 4.180836 3.370836 25 H 2.637851 3.341352 1.954533 3.899245 4.192415 26 H 3.833135 3.272020 3.471068 4.208431 1.996570 27 H 3.868224 4.151658 3.218851 3.731006 3.240675 28 H 4.389918 5.601828 4.979886 3.143475 5.951819 29 H 4.467891 5.347878 5.524153 3.177015 5.797489 30 H 3.997925 4.829207 4.767695 2.553471 4.874889 31 H 4.545542 4.003609 3.678191 5.522041 3.389511 32 H 3.642076 2.834971 3.220013 4.866686 2.768197 33 H 5.361815 4.360693 6.747020 5.516338 4.913593 34 H 4.925966 3.399653 5.558674 5.613412 3.120356 35 H 5.513538 4.348019 5.254510 6.497136 3.730755 6 7 8 9 10 6 O 0.000000 7 C 4.200038 0.000000 8 O 4.249398 2.367959 0.000000 9 C 3.699359 4.363903 4.577375 0.000000 10 C 3.589647 1.547087 3.074326 4.980492 0.000000 11 P 1.618906 5.222362 5.472337 5.187083 4.187363 12 O 4.690405 1.432608 3.568321 4.034786 2.450780 13 C 4.773630 5.274028 5.914201 1.519697 5.895094 14 O 4.035179 4.991993 4.606341 1.226437 5.653467 15 C 4.240882 2.596460 3.196672 6.193015 1.531468 16 O 2.505174 6.550365 6.351339 5.821846 5.641485 17 O 2.508227 5.061993 5.096742 6.128380 3.824991 18 O 2.644913 5.697478 6.461460 5.614023 4.585916 19 O 4.538685 3.785710 4.547347 7.056062 2.379223 20 H 2.698822 3.499161 2.645720 2.456543 3.925104 21 H 2.048749 3.175043 2.604690 4.447763 2.624984 22 H 4.561379 2.144273 2.093431 3.263215 3.484384 23 H 3.316918 2.897210 4.104988 2.063794 3.345321 24 H 5.170663 1.099876 2.462281 5.291052 2.177906 25 H 4.449401 3.219490 0.969890 4.486489 3.951649 26 H 4.277697 2.154359 4.091316 5.564278 1.098181 27 H 5.186703 1.963592 4.296457 4.843351 2.547042 28 H 5.710163 5.642383 6.215630 2.140757 6.490814 29 H 5.015337 6.206773 6.705483 2.138543 6.685105 30 H 4.812579 5.061174 6.126640 2.201180 5.569297 31 H 5.257901 2.725595 3.374384 6.800344 2.139252 32 H 3.985048 2.951276 2.668436 6.072459 2.187400 33 H 3.010200 7.142934 7.093135 5.961427 6.267979 34 H 3.233056 5.272198 5.615768 6.749276 3.864915 35 H 5.125564 4.516090 4.917375 7.806448 3.221362 11 12 13 14 15 11 P 0.000000 12 O 5.732224 0.000000 13 C 6.068149 4.556133 0.000000 14 O 5.584892 4.910263 2.404680 0.000000 15 C 4.567759 3.800946 7.262468 6.675569 0.000000 16 O 1.619983 7.116657 6.740816 5.940772 5.870511 17 O 1.608554 5.896260 7.184147 6.451232 3.652490 18 O 1.476884 5.914302 6.165469 6.245738 5.181970 19 O 4.349768 4.762897 8.031013 7.611272 1.423530 20 H 4.287893 4.037574 3.964760 2.278131 4.637957 21 H 2.952583 4.226220 5.771349 4.621327 2.732101 22 H 6.005912 2.440700 4.325335 3.544972 4.368164 23 H 4.558400 2.312607 2.577761 3.162701 4.776814 24 H 6.132671 2.087564 6.199489 5.822784 2.689097 25 H 5.777016 4.269977 5.901048 4.259400 4.074038 26 H 4.641274 2.540298 6.253448 6.388257 2.108882 27 H 6.012526 0.969623 5.209925 5.794092 3.852905 28 H 7.077630 4.838885 1.095481 2.739065 7.852791 29 H 6.198925 5.562208 1.093746 2.691883 8.012015 30 H 5.942049 4.150392 1.093990 3.312067 7.027252 31 H 5.664860 3.913343 7.834365 7.280166 1.102756 32 H 4.425542 4.303662 7.302965 6.360406 1.095120 33 H 2.143118 7.553237 6.701232 6.120609 6.644266 34 H 2.150051 6.053704 7.704546 7.191461 3.606175 35 H 4.838364 5.605871 8.860307 8.264840 1.948284 16 17 18 19 20 16 O 0.000000 17 O 2.503646 0.000000 18 O 2.600676 2.643410 0.000000 19 O 5.678899 3.243087 4.748518 0.000000 20 H 4.849163 4.678651 5.271874 5.623090 0.000000 21 H 3.840323 2.572671 4.115593 3.428025 2.465917 22 H 6.998118 6.129346 6.686887 5.656646 2.565419 23 H 5.706555 5.303889 4.713002 5.534874 2.935979 24 H 7.441002 5.759760 6.651472 3.973548 4.279305 25 H 6.442662 5.496901 6.873451 5.371798 2.414297 26 H 6.203647 4.342672 4.709738 2.473220 4.872070 27 H 7.499890 6.112555 6.011898 4.619755 4.902752 28 H 7.752286 8.109845 7.220977 8.735965 4.486569 29 H 6.654490 7.469418 6.250373 8.689610 4.483267 30 H 6.807968 7.062459 5.810947 7.687983 4.430177 31 H 6.964206 4.736148 6.232330 2.092868 5.287413 32 H 5.503910 3.406399 5.324658 2.095147 4.166469 33 H 0.970275 3.318760 2.621599 6.418787 5.361622 34 H 3.185883 0.969587 2.668690 2.838128 5.435269 35 H 5.995389 3.496698 5.357316 0.968667 6.168080 21 22 23 24 25 21 H 0.000000 22 H 3.737944 0.000000 23 H 3.833633 2.851292 0.000000 24 H 3.852583 2.543495 3.930535 0.000000 25 H 2.951250 2.323217 4.460672 3.358875 0.000000 26 H 3.629862 4.225212 3.684147 2.631491 4.990961 27 H 4.761229 3.379702 2.949223 2.393603 5.083127 28 H 6.482673 4.413994 3.241551 6.447352 6.143795 29 H 6.286743 5.271916 3.432717 7.172687 6.617966 30 H 5.858736 4.524577 2.266203 6.010300 6.281652 31 H 3.650939 4.515774 5.342647 2.366465 4.297921 32 H 2.136753 4.259865 4.982895 3.060632 3.407236 33 H 4.637444 7.530385 5.943565 8.093955 7.170088 34 H 3.247595 6.615693 5.678976 5.912596 6.133491 35 H 3.847617 6.284297 6.396940 4.566973 5.686959 26 27 28 29 30 26 H 0.000000 27 H 2.213213 0.000000 28 H 6.848565 5.519755 0.000000 29 H 7.056575 6.189830 1.762775 0.000000 30 H 5.745147 4.638934 1.783307 1.781355 0.000000 31 H 2.477650 3.874028 8.309996 8.670016 7.585416 32 H 3.042356 4.566366 7.889778 7.996794 7.226653 33 H 6.745020 7.916894 7.747128 6.477653 6.744436 34 H 4.159924 6.117098 8.637462 8.027549 7.458043 35 H 3.400509 5.494051 9.559634 9.500253 8.573426 31 32 33 34 35 31 H 0.000000 32 H 1.769648 0.000000 33 H 7.741769 6.356363 0.000000 34 H 4.644636 3.598097 3.873519 0.000000 35 H 2.392490 2.279892 6.796441 3.080088 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279367 -0.045610 0.706009 2 6 0 0.234151 -0.021388 0.495106 3 6 0 -1.753531 1.431941 0.799645 4 7 0 -1.965768 -0.791373 -0.326279 5 8 0 0.541745 0.655819 -0.711996 6 8 0 0.740468 -1.336315 0.383666 7 6 0 -1.240458 2.289193 -0.372602 8 8 0 -1.258572 2.055023 1.983680 9 6 0 -2.918773 -1.721736 0.000708 10 6 0 0.254783 2.053644 -0.692369 11 15 0 2.265050 -1.572657 -0.106893 12 8 0 -2.058605 1.926976 -1.491441 13 6 0 -3.659606 -2.327215 -1.179987 14 8 0 -3.153281 -2.061149 1.155677 15 6 0 1.234469 2.869545 0.156109 16 8 0 2.740715 -2.756613 0.891271 17 8 0 3.019108 -0.296637 0.518100 18 8 0 2.478207 -1.866980 -1.538370 19 8 0 2.515476 2.755980 -0.454268 20 1 0 -1.514321 -0.556459 1.645167 21 1 0 0.708657 0.469463 1.350891 22 1 0 -2.850982 1.449474 0.767131 23 1 0 -1.981738 -0.371439 -1.247455 24 1 0 -1.398940 3.345150 -0.108854 25 1 0 -1.639436 1.589394 2.744482 26 1 0 0.431384 2.370453 -1.728923 27 1 0 -1.713043 2.379399 -2.276341 28 1 0 -4.725195 -2.090577 -1.087245 29 1 0 -3.563720 -3.415780 -1.134027 30 1 0 -3.299165 -1.978181 -2.152135 31 1 0 0.882724 3.914698 0.155313 32 1 0 1.246547 2.531728 1.197752 33 1 0 2.723815 -3.600557 0.412828 34 1 0 3.567595 0.137293 -0.153440 35 1 0 3.158342 3.176325 0.135943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867023 0.3030692 0.2063109 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1894.8102612992 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65036206 A.U. after 12 cycles Convg = 0.8125D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002710481 RMS 0.000734662 Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 5.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00267 0.00593 0.00955 0.01306 Eigenvalues --- 0.01319 0.01362 0.01388 0.01517 0.02047 Eigenvalues --- 0.02143 0.02252 0.02812 0.02852 0.03244 Eigenvalues --- 0.03529 0.04347 0.04593 0.04749 0.04904 Eigenvalues --- 0.05163 0.05301 0.05434 0.05539 0.05613 Eigenvalues --- 0.05987 0.06046 0.06305 0.06675 0.07190 Eigenvalues --- 0.07311 0.07429 0.07611 0.08093 0.09699 Eigenvalues --- 0.10446 0.10972 0.11108 0.13593 0.13867 Eigenvalues --- 0.14521 0.14629 0.15252 0.15736 0.15970 Eigenvalues --- 0.16001 0.16019 0.16024 0.16032 0.16053 Eigenvalues --- 0.16217 0.16550 0.17463 0.18050 0.19314 Eigenvalues --- 0.20446 0.21666 0.21783 0.22022 0.22121 Eigenvalues --- 0.22960 0.24917 0.25125 0.25262 0.25899 Eigenvalues --- 0.26998 0.27214 0.28172 0.28981 0.34065 Eigenvalues --- 0.34176 0.34269 0.34411 0.34495 0.34500 Eigenvalues --- 0.34610 0.34653 0.34752 0.35217 0.38218 Eigenvalues --- 0.38582 0.39859 0.41194 0.41764 0.42024 Eigenvalues --- 0.45091 0.51173 0.51259 0.51467 0.51770 Eigenvalues --- 0.61854 0.62795 0.67032 0.76842 0.79093 Eigenvalues --- 0.92208 0.93665 1.00491 1.023151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.765 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.45973 -0.45973 Cosine: 0.983 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.12898328 RMS(Int)= 0.02771164 Iteration 2 RMS(Cart)= 0.02642942 RMS(Int)= 0.00249775 Iteration 3 RMS(Cart)= 0.00254443 RMS(Int)= 0.00007861 Iteration 4 RMS(Cart)= 0.00002261 RMS(Int)= 0.00007619 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88813 -0.00016 -0.00099 -0.00090 -0.00184 2.88629 R2 2.93775 -0.00095 0.00081 0.00285 0.00360 2.94136 R3 2.73386 -0.00011 0.00045 0.00125 0.00169 2.73555 R4 2.06853 0.00016 0.00020 0.00121 0.00141 2.06993 R5 2.67936 -0.00141 0.00185 0.00596 0.00776 2.68712 R6 2.67101 -0.00143 -0.00125 -0.00778 -0.00902 2.66199 R7 2.06876 -0.00021 -0.00013 -0.00122 -0.00135 2.06742 R8 2.91060 -0.00054 0.00050 0.00203 0.00255 2.91315 R9 2.69586 0.00021 -0.00018 -0.00040 -0.00058 2.69528 R10 2.07506 -0.00009 0.00023 0.00112 0.00135 2.07640 R11 2.59156 0.00060 0.00165 0.00799 0.00964 2.60119 R12 1.91336 -0.00046 0.00084 0.00326 0.00410 1.91745 R13 2.69685 -0.00073 -0.00187 -0.01079 -0.01259 2.68426 R14 3.05929 0.00204 -0.00243 -0.00484 -0.00727 3.05202 R15 2.92357 -0.00058 0.00108 0.00204 0.00310 2.92667 R16 2.70724 -0.00107 0.00122 0.00398 0.00520 2.71244 R17 2.07846 -0.00018 -0.00001 -0.00034 -0.00034 2.07812 R18 1.83283 0.00029 -0.00013 -0.00015 -0.00028 1.83255 R19 2.87181 0.00034 0.00016 0.00095 0.00111 2.87292 R20 2.31763 -0.00086 -0.00047 -0.00235 -0.00282 2.31481 R21 2.89406 0.00011 -0.00032 -0.00043 -0.00075 2.89330 R22 2.07526 -0.00005 0.00033 0.00149 0.00182 2.07708 R23 3.06132 -0.00242 -0.00393 -0.01231 -0.01624 3.04509 R24 3.03973 0.00271 -0.00514 -0.01640 -0.02154 3.01818 R25 2.79091 -0.00002 0.00060 0.00283 0.00343 2.79434 R26 1.83232 0.00026 -0.00019 -0.00042 -0.00061 1.83171 R27 2.07016 -0.00026 0.00037 0.00094 0.00131 2.07147 R28 2.06688 0.00009 -0.00013 -0.00034 -0.00047 2.06641 R29 2.06734 -0.00000 -0.00009 -0.00022 -0.00031 2.06703 R30 2.69008 0.00067 0.00060 0.00575 0.00636 2.69644 R31 2.08391 -0.00039 0.00003 -0.00056 -0.00052 2.08338 R32 2.06948 0.00037 -0.00001 -0.00139 -0.00140 2.06807 R33 1.83355 0.00089 -0.00013 0.00007 -0.00006 1.83350 R34 1.83225 0.00165 -0.00020 0.00031 0.00011 1.83236 R35 1.83052 0.00038 -0.00016 -0.00015 -0.00031 1.83020 A1 1.87057 0.00047 -0.00279 -0.01017 -0.01315 1.85742 A2 1.96012 0.00032 0.00082 0.00526 0.00620 1.96632 A3 1.91597 -0.00024 0.00085 0.00464 0.00554 1.92151 A4 1.96949 -0.00151 0.00356 0.00366 0.00725 1.97673 A5 1.90331 0.00008 0.00020 0.00394 0.00427 1.90757 A6 1.84397 0.00088 -0.00258 -0.00682 -0.00947 1.83450 A7 1.91760 0.00024 -0.00312 -0.00568 -0.00902 1.90858 A8 1.92931 0.00134 0.00359 0.02099 0.02459 1.95390 A9 1.90548 0.00017 -0.00287 -0.00402 -0.00696 1.89852 A10 1.87497 -0.00098 -0.00114 -0.01398 -0.01487 1.86010 A11 1.93621 -0.00045 0.00217 -0.00172 0.00038 1.93660 A12 1.90021 -0.00032 0.00154 0.00474 0.00619 1.90640 A13 1.96227 -0.00019 0.00292 0.00679 0.00944 1.97171 A14 1.93830 0.00005 -0.00118 -0.00034 -0.00148 1.93682 A15 1.89466 0.00002 0.00091 0.00263 0.00367 1.89832 A16 1.84733 0.00006 -0.00196 -0.00321 -0.00507 1.84226 A17 1.87707 -0.00001 -0.00150 -0.00480 -0.00628 1.87079 A18 1.94374 0.00007 0.00080 -0.00131 -0.00059 1.94315 A19 2.10516 0.00135 -0.00112 -0.00143 -0.00268 2.10248 A20 2.02959 -0.00063 0.00060 -0.00243 -0.00197 2.02762 A21 2.07983 -0.00030 -0.00047 -0.00521 -0.00581 2.07402 A22 1.99599 -0.00017 -0.00030 -0.00471 -0.00535 1.99064 A23 2.09099 -0.00235 -0.00089 -0.02465 -0.02554 2.06545 A24 1.97634 -0.00064 0.00212 0.00267 0.00450 1.98084 A25 1.83738 0.00016 -0.00091 -0.00630 -0.00707 1.83031 A26 1.87952 -0.00012 -0.00074 0.00226 0.00154 1.88106 A27 1.93054 0.00013 0.00015 -0.00208 -0.00189 1.92865 A28 1.91240 0.00019 -0.00019 0.00419 0.00410 1.91650 A29 1.92595 0.00028 -0.00051 -0.00108 -0.00164 1.92431 A30 1.88086 0.00039 0.00072 0.00531 0.00603 1.88690 A31 2.00844 0.00029 -0.00106 -0.00468 -0.00574 2.00270 A32 2.14738 -0.00049 0.00081 0.00358 0.00439 2.15177 A33 2.12725 0.00020 0.00026 0.00107 0.00133 2.12858 A34 1.92443 0.00080 0.00082 -0.00314 -0.00252 1.92192 A35 1.98320 -0.00002 0.00051 -0.00175 -0.00117 1.98203 A36 1.81033 -0.00063 0.00095 0.00253 0.00347 1.81379 A37 2.00715 -0.00135 0.00256 0.01106 0.01359 2.02074 A38 1.88241 0.00039 -0.00212 -0.00284 -0.00481 1.87760 A39 1.84042 0.00091 -0.00329 -0.00710 -0.01039 1.83003 A40 1.76859 -0.00060 0.00131 0.00620 0.00752 1.77611 A41 1.78025 0.00073 0.00089 0.00686 0.00777 1.78802 A42 2.04735 0.00021 -0.00288 -0.01527 -0.01814 2.02920 A43 1.77492 0.00081 -0.00185 -0.00325 -0.00511 1.76981 A44 1.99236 0.00058 0.00057 0.00263 0.00321 1.99557 A45 2.05672 -0.00155 0.00199 0.00458 0.00659 2.06331 A46 1.88672 0.00015 0.00039 0.00182 0.00221 1.88893 A47 1.89900 0.00041 -0.00044 -0.00020 -0.00064 1.89837 A48 1.89774 -0.00032 0.00031 -0.00017 0.00014 1.89788 A49 1.98523 -0.00029 0.00021 0.00021 0.00041 1.98564 A50 1.87204 0.00007 -0.00048 -0.00118 -0.00165 1.87039 A51 1.90371 0.00006 -0.00009 0.00071 0.00062 1.90432 A52 1.90286 0.00008 0.00046 0.00053 0.00098 1.90384 A53 1.87088 0.00066 -0.00130 -0.00377 -0.00506 1.86582 A54 1.87600 0.00062 0.00034 0.00634 0.00665 1.88265 A55 1.94947 -0.00050 0.00169 0.00363 0.00529 1.95476 A56 1.94157 -0.00023 -0.00053 -0.00134 -0.00187 1.93970 A57 1.95337 -0.00048 -0.00070 -0.00747 -0.00816 1.94521 A58 1.87189 -0.00003 0.00056 0.00319 0.00370 1.87559 A59 1.90365 0.00080 -0.00100 -0.00804 -0.00904 1.89461 A60 1.92954 0.00042 0.00399 0.01314 0.01713 1.94667 A61 1.87690 -0.00038 0.00100 0.00009 0.00109 1.87799 D1 -1.06304 0.00042 -0.00714 -0.01374 -0.02078 -1.08382 D2 -3.12937 0.00065 -0.00602 -0.00586 -0.01178 -3.14115 D3 1.06396 0.00012 -0.00833 -0.02206 -0.03031 1.03365 D4 1.10941 -0.00095 -0.00408 -0.01287 -0.01693 1.09248 D5 -0.95692 -0.00071 -0.00296 -0.00499 -0.00792 -0.96485 D6 -3.04677 -0.00125 -0.00527 -0.02119 -0.02646 -3.07323 D7 -3.12789 0.00019 -0.00623 -0.01512 -0.02129 3.13400 D8 1.08896 0.00042 -0.00511 -0.00724 -0.01229 1.07667 D9 -1.00089 -0.00011 -0.00742 -0.02344 -0.03082 -1.03172 D10 0.88919 0.00011 -0.00121 -0.00547 -0.00670 0.88249 D11 -1.17704 0.00013 0.00014 -0.00566 -0.00551 -1.18255 D12 2.96364 -0.00000 -0.00071 -0.00557 -0.00628 2.95736 D13 -1.27756 0.00037 -0.00260 -0.00726 -0.00984 -1.28740 D14 2.93940 0.00039 -0.00125 -0.00745 -0.00865 2.93075 D15 0.79689 0.00025 -0.00210 -0.00736 -0.00942 0.78747 D16 2.96225 0.00013 -0.00167 -0.00355 -0.00524 2.95701 D17 0.89602 0.00015 -0.00032 -0.00374 -0.00405 0.89197 D18 -1.24649 0.00002 -0.00117 -0.00365 -0.00482 -1.25130 D19 2.31363 -0.00011 -0.02837 -0.14874 -0.17705 2.13658 D20 -1.22058 0.00095 -0.03121 -0.17472 -0.20588 -1.42646 D21 -1.85287 -0.00038 -0.02882 -0.15547 -0.18435 -2.03722 D22 0.89610 0.00069 -0.03166 -0.18145 -0.21318 0.68293 D23 0.22528 -0.00055 -0.02823 -0.15299 -0.18121 0.04406 D24 2.97425 0.00051 -0.03107 -0.17898 -0.21004 2.76421 D25 1.18081 -0.00118 0.00916 0.02926 0.03839 1.21920 D26 -3.00279 -0.00002 0.01101 0.04294 0.05401 -2.94877 D27 -0.92777 -0.00126 0.01341 0.03917 0.05271 -0.87506 D28 2.95012 0.00025 0.01590 0.02505 0.04071 2.99084 D29 0.85797 -0.00021 0.01830 0.02840 0.04682 0.90479 D30 -1.24005 0.00108 0.01550 0.03589 0.05150 -1.18854 D31 -0.78227 -0.00033 0.01068 0.01727 0.02803 -0.75424 D32 1.32882 -0.00043 0.01148 0.01206 0.02359 1.35240 D33 -2.89944 -0.00008 0.01008 0.00872 0.01888 -2.88056 D34 1.33677 -0.00035 0.00965 0.01871 0.02838 1.36515 D35 -2.83533 -0.00045 0.01046 0.01351 0.02394 -2.81139 D36 -0.78040 -0.00010 0.00906 0.01016 0.01923 -0.76117 D37 -2.86700 -0.00024 0.00879 0.01311 0.02199 -2.84501 D38 -0.75591 -0.00034 0.00960 0.00791 0.01755 -0.73837 D39 1.29902 0.00001 0.00820 0.00456 0.01284 1.31186 D40 -1.10532 0.00006 0.00640 0.03215 0.03842 -1.06690 D41 3.04344 0.00023 0.00478 0.02611 0.03100 3.07444 D42 1.00858 0.00017 0.00730 0.03436 0.04167 1.05025 D43 3.03684 0.00022 0.00421 0.00874 0.01298 3.04982 D44 -0.12047 0.00015 0.00478 0.00676 0.01157 -0.10890 D45 0.29897 -0.00082 0.00691 0.03482 0.04170 0.34067 D46 -2.85833 -0.00088 0.00748 0.03283 0.04028 -2.81805 D47 -1.00827 0.00008 0.00170 -0.00983 -0.00788 -1.01615 D48 1.27439 -0.00110 0.00640 0.00125 0.00780 1.28219 D49 -3.01977 -0.00039 0.00330 -0.00648 -0.00302 -3.02279 D50 2.42016 0.00108 -0.01653 -0.12252 -0.13903 2.28113 D51 0.59259 0.00020 -0.01517 -0.12259 -0.13779 0.45481 D52 -1.68193 0.00149 -0.01653 -0.12364 -0.14017 -1.82210 D53 0.79391 0.00053 -0.01184 -0.01261 -0.02439 0.76952 D54 -1.47604 0.00100 -0.01549 -0.01693 -0.03239 -1.50844 D55 2.75948 0.00040 -0.01144 -0.01272 -0.02413 2.73536 D56 -1.26366 0.00065 -0.01218 -0.00494 -0.01706 -1.28071 D57 2.74957 0.00113 -0.01582 -0.00926 -0.02506 2.72451 D58 0.70191 0.00052 -0.01178 -0.00505 -0.01679 0.68512 D59 2.89247 0.00008 -0.01151 -0.00501 -0.01649 2.87597 D60 0.62251 0.00056 -0.01516 -0.00933 -0.02450 0.59801 D61 -1.42515 -0.00005 -0.01111 -0.00512 -0.01623 -1.44138 D62 -3.04501 0.00023 0.00752 0.04549 0.05311 -2.99190 D63 -0.90420 -0.00037 0.00961 0.04362 0.05312 -0.85109 D64 1.21488 0.00015 0.00913 0.04679 0.05593 1.27081 D65 -2.07335 -0.00009 0.00032 -0.00150 -0.00118 -2.07453 D66 2.17625 -0.00022 0.00096 0.00010 0.00106 2.17731 D67 0.05245 0.00010 0.00002 -0.00059 -0.00057 0.05188 D68 1.08375 -0.00002 -0.00025 0.00043 0.00018 1.08393 D69 -0.94983 -0.00015 0.00039 0.00203 0.00242 -0.94741 D70 -3.07363 0.00017 -0.00055 0.00134 0.00079 -3.07284 D71 1.11727 -0.00069 0.01368 -0.05211 -0.03839 1.07889 D72 -3.07712 -0.00027 0.01253 -0.05233 -0.03977 -3.11688 D73 -1.02834 -0.00022 0.01436 -0.04254 -0.02812 -1.05645 D74 -2.92497 -0.00081 0.01766 -0.04802 -0.03041 -2.95538 D75 -0.83617 -0.00039 0.01651 -0.04824 -0.03179 -0.86796 D76 1.21261 -0.00034 0.01834 -0.03845 -0.02014 1.19247 D77 -0.85369 -0.00047 0.01425 -0.05008 -0.03584 -0.88953 D78 1.23511 -0.00005 0.01310 -0.05030 -0.03723 1.19788 D79 -2.99930 0.00001 0.01493 -0.04052 -0.02557 -3.02487 D80 1.78368 0.00013 0.03293 0.19257 0.22551 2.00919 D81 -2.66772 0.00096 0.03375 0.20061 0.23435 -2.43336 D82 -0.43387 -0.00004 0.03524 0.20561 0.24085 -0.19302 D83 -2.29131 0.00235 0.05911 0.35195 0.41104 -1.88027 D84 2.16927 0.00257 0.05798 0.34444 0.40243 2.57170 D85 -0.02259 0.00215 0.05746 0.34072 0.39819 0.37560 D86 -3.02042 0.00025 0.00210 -0.00055 0.00153 -3.01889 D87 1.21649 -0.00076 0.00276 -0.00520 -0.00245 1.21404 D88 -0.87723 -0.00024 0.00289 -0.00326 -0.00036 -0.87759 Item Value Threshold Converged? Maximum Force 0.002710 0.002500 NO RMS Force 0.000735 0.001667 YES Maximum Displacement 0.895302 0.010000 NO RMS Displacement 0.142908 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527358 0.000000 3 C 1.556499 2.469763 0.000000 4 N 1.447592 2.476308 2.509516 0.000000 5 O 2.407133 1.421961 2.846274 2.910229 0.000000 6 O 2.434266 1.408664 3.749310 2.885174 2.269186 7 C 2.583012 2.868236 1.541571 3.190465 2.435065 8 O 2.458879 2.947320 1.426283 3.737470 3.535211 9 C 2.451669 3.558306 3.549174 1.376493 4.206976 10 C 2.959268 2.384593 2.584288 3.634657 1.420449 11 P 3.943519 2.598620 5.063298 4.355695 2.854096 12 O 3.074702 3.620648 2.360572 3.001778 3.002086 13 C 3.799876 4.789691 4.729078 2.440899 5.136522 14 O 2.794390 3.901115 3.927891 2.290426 4.866356 15 C 3.914024 3.072676 3.414786 4.904218 2.469930 16 O 4.833428 3.660699 6.061608 5.325595 4.307398 17 O 4.240534 2.720627 4.943281 5.033324 2.786568 18 O 4.781071 3.570129 5.893877 4.807348 3.341757 19 O 4.851066 3.683897 4.661025 5.695157 2.863392 20 H 1.095361 2.163844 2.179284 2.030263 3.355365 21 H 2.146035 1.094029 2.664529 3.399767 2.081294 22 H 2.174950 3.421920 1.098786 2.656463 3.770314 23 H 2.102591 2.935136 2.674491 1.014673 2.877831 24 H 3.496291 3.774178 2.149634 4.207115 3.364581 25 H 2.624627 3.311136 1.958214 3.893156 4.181585 26 H 3.835290 3.271594 3.470519 4.208123 1.994272 27 H 3.867657 4.139577 3.214794 3.744013 3.214012 28 H 4.395848 5.581642 5.095593 3.144989 5.966165 29 H 4.467632 5.272187 5.592525 3.178450 5.691191 30 H 3.996200 4.832925 4.787131 2.550205 4.867523 31 H 4.597568 4.011976 3.749653 5.566716 3.386380 32 H 3.686067 2.845165 3.266522 4.903809 2.778337 33 H 5.494069 4.392732 6.807939 5.781111 4.932937 34 H 4.585452 3.078380 5.108864 5.289359 2.667441 35 H 5.516911 4.318947 5.285082 6.483889 3.705915 6 7 8 9 10 6 O 0.000000 7 C 4.198270 0.000000 8 O 4.235609 2.364286 0.000000 9 C 3.606936 4.466094 4.645416 0.000000 10 C 3.566010 1.548728 3.093081 5.001205 0.000000 11 P 1.615059 5.180404 5.403924 5.108095 4.116423 12 O 4.726375 1.435359 3.560045 4.179797 2.452772 13 C 4.720982 5.372979 5.968388 1.520286 5.921761 14 O 3.838503 5.126851 4.726541 1.224946 5.670489 15 C 4.194676 2.608691 3.260138 6.217536 1.531069 16 O 2.503224 6.459135 6.189986 5.784821 5.514686 17 O 2.504231 4.866511 4.953530 6.009342 3.603966 18 O 2.628423 5.762424 6.472765 5.533301 4.623315 19 O 4.441437 3.796406 4.600915 7.004999 2.377104 20 H 2.719654 3.509829 2.648250 2.434888 3.936510 21 H 2.048499 3.131553 2.565849 4.401517 2.598178 22 H 4.575558 2.141231 2.093301 3.420916 3.484198 23 H 3.479546 2.889993 4.057051 2.066737 3.403565 24 H 5.155682 1.099694 2.451030 5.415144 2.182233 25 H 4.417336 3.220384 0.969741 4.544665 3.960874 26 H 4.261301 2.152877 4.107055 5.579213 1.099143 27 H 5.184355 1.967277 4.294866 4.948502 2.528692 28 H 5.650922 5.822560 6.301869 2.141316 6.593757 29 H 4.910488 6.266681 6.762347 2.138977 6.646518 30 H 4.843072 5.112805 6.138501 2.201863 5.589511 31 H 5.226783 2.760521 3.476423 6.885122 2.143700 32 H 3.954323 2.960599 2.738464 6.109766 2.190241 33 H 3.104907 7.175324 7.049936 6.119999 6.217620 34 H 3.076134 4.731242 5.203845 6.388950 3.296034 35 H 5.024955 4.530279 4.986480 7.761693 3.220173 11 12 13 14 15 11 P 0.000000 12 O 5.752532 0.000000 13 C 6.044230 4.702284 0.000000 14 O 5.378785 5.089888 2.404825 0.000000 15 C 4.426564 3.805477 7.289671 6.696598 0.000000 16 O 1.611391 7.124735 6.792683 5.739041 5.630346 17 O 1.597154 5.742787 7.094134 6.261665 3.370061 18 O 1.478700 6.041141 6.137160 6.022325 5.144286 19 O 4.147336 4.763816 7.986254 7.532041 1.426893 20 H 4.292362 4.055381 3.942531 2.257217 4.674666 21 H 2.902054 4.206389 5.741165 4.533220 2.712953 22 H 5.990841 2.421963 4.443865 3.803582 4.402524 23 H 4.765971 2.295630 2.577594 3.163321 4.838794 24 H 6.064090 2.088656 6.323557 5.995300 2.703213 25 H 5.692305 4.269252 5.943724 4.380877 4.126077 26 H 4.591962 2.530717 6.275571 6.398909 2.101207 27 H 5.993309 0.969301 5.324891 5.929842 3.837021 28 H 7.050065 5.082276 1.096173 2.739560 7.955838 29 H 6.104810 5.665101 1.093498 2.691871 7.972050 30 H 6.025146 4.232543 1.093826 3.311741 7.048504 31 H 5.526927 3.928430 7.916403 7.385576 1.102478 32 H 4.287152 4.314714 7.342442 6.391883 1.094378 33 H 2.129057 7.711179 6.964993 6.100122 6.436678 34 H 2.151302 5.543470 7.368883 6.795303 3.018432 35 H 4.610349 5.609534 8.820127 8.191260 1.951865 16 17 18 19 20 16 O 0.000000 17 O 2.482960 0.000000 18 O 2.597510 2.640244 0.000000 19 O 5.377686 2.916329 4.638851 0.000000 20 H 4.833094 4.656757 5.292132 5.626456 0.000000 21 H 3.700752 2.498138 4.121495 3.402911 2.475068 22 H 6.955585 6.001227 6.742429 5.673591 2.576286 23 H 5.937731 5.363250 4.996610 5.599581 2.914336 24 H 7.300949 5.531120 6.701835 4.001770 4.285255 25 H 6.263663 5.366554 6.853309 5.408077 2.400408 26 H 6.111525 4.130285 4.776571 2.475558 4.878358 27 H 7.469863 5.911748 6.107081 4.599656 4.903384 28 H 7.761897 8.026157 7.210856 8.771505 4.430814 29 H 6.676425 7.333381 6.100002 8.551705 4.491494 30 H 6.982923 7.032677 5.919488 7.662345 4.412092 31 H 6.722057 4.446180 6.198785 2.094277 5.353843 32 H 5.241517 3.156906 5.280447 2.091861 4.224523 33 H 0.970245 3.237887 2.574319 6.092991 5.501330 34 H 3.296690 0.969645 2.712800 2.238912 5.179802 35 H 5.636452 3.168985 5.212138 0.968502 6.183990 21 22 23 24 25 21 H 0.000000 22 H 3.709069 0.000000 23 H 3.893982 2.722522 0.000000 24 H 3.792318 2.546460 3.907454 0.000000 25 H 2.899645 2.341983 4.394670 3.358859 0.000000 26 H 3.613389 4.213260 3.744771 2.639324 4.998979 27 H 4.721028 3.369299 2.936757 2.416999 5.086523 28 H 6.461171 4.582463 3.231332 6.666042 6.199328 29 H 6.228151 5.407409 3.441199 7.261655 6.682040 30 H 5.858564 4.548560 2.267242 6.073743 6.282014 31 H 3.638220 4.587962 5.398997 2.412244 4.396322 32 H 2.130456 4.306584 5.054191 3.055659 3.466612 33 H 4.575524 7.653953 6.362583 8.070280 7.117893 34 H 2.966378 6.167032 5.441265 5.343901 5.761109 35 H 3.829047 6.315882 6.464109 4.596815 5.741059 26 27 28 29 30 26 H 0.000000 27 H 2.179909 0.000000 28 H 6.963464 5.754056 0.000000 29 H 6.998699 6.242653 1.762059 0.000000 30 H 5.760704 4.698321 1.784129 1.781642 0.000000 31 H 2.458588 3.869711 8.485593 8.688194 7.636762 32 H 3.039811 4.556618 7.984952 7.984912 7.263299 33 H 6.718245 8.019273 7.968444 6.709047 7.137514 34 H 3.597415 5.556475 8.308415 7.668854 7.166237 35 H 3.399598 5.476376 9.597201 9.367853 8.552182 31 32 33 34 35 31 H 0.000000 32 H 1.771232 0.000000 33 H 7.537182 6.130522 0.000000 34 H 4.047795 3.105736 3.922431 0.000000 35 H 2.393648 2.276477 6.386192 2.579942 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326856 0.031059 0.702766 2 6 0 0.182088 -0.049032 0.480293 3 6 0 -1.672743 1.542994 0.833544 4 7 0 -2.080096 -0.639927 -0.335469 5 8 0 0.515563 0.614926 -0.732113 6 8 0 0.624459 -1.379538 0.344667 7 6 0 -1.093529 2.394095 -0.313879 8 8 0 -1.123752 2.090565 2.030648 9 6 0 -2.953524 -1.655491 -0.018473 10 6 0 0.365872 2.026480 -0.679345 11 15 0 2.153782 -1.636845 -0.106309 12 8 0 -1.966496 2.153807 -1.427632 13 6 0 -3.767530 -2.183334 -1.188963 14 8 0 -3.063436 -2.120077 1.109610 15 6 0 1.453899 2.727160 0.138834 16 8 0 2.644044 -2.709467 0.991737 17 8 0 2.888773 -0.311220 0.397086 18 8 0 2.360144 -2.061543 -1.507594 19 8 0 2.697533 2.455245 -0.505728 20 1 0 -1.598313 -0.483926 1.630623 21 1 0 0.688727 0.414053 1.332214 22 1 0 -2.764957 1.659509 0.804864 23 1 0 -2.230419 -0.114208 -1.190211 24 1 0 -1.146847 3.449371 -0.009121 25 1 0 -1.512998 1.619651 2.783725 26 1 0 0.540166 2.349825 -1.715292 27 1 0 -1.571432 2.557813 -2.215190 28 1 0 -4.831325 -2.020235 -0.980795 29 1 0 -3.615290 -3.263579 -1.264002 30 1 0 -3.514782 -1.719208 -2.146649 31 1 0 1.234062 3.807497 0.138989 32 1 0 1.461909 2.393494 1.181074 33 1 0 2.840411 -3.545574 0.540359 34 1 0 3.131324 0.264696 -0.344332 35 1 0 3.402994 2.797822 0.062568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3892652 0.3087196 0.2094672 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1904.1124207549 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65279319 A.U. after 13 cycles Convg = 0.6754D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010724136 RMS 0.001664900 Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00262 0.00604 0.00960 0.01306 Eigenvalues --- 0.01337 0.01364 0.01378 0.01517 0.02093 Eigenvalues --- 0.02208 0.02268 0.02821 0.03100 0.03208 Eigenvalues --- 0.03551 0.04298 0.04692 0.04847 0.04893 Eigenvalues --- 0.05285 0.05399 0.05477 0.05593 0.05892 Eigenvalues --- 0.05980 0.06136 0.06680 0.06998 0.07197 Eigenvalues --- 0.07348 0.07510 0.07606 0.08105 0.09682 Eigenvalues --- 0.10674 0.11017 0.11279 0.13566 0.14132 Eigenvalues --- 0.14599 0.15083 0.15154 0.15735 0.15969 Eigenvalues --- 0.16002 0.16009 0.16025 0.16038 0.16068 Eigenvalues --- 0.16549 0.17055 0.17912 0.18545 0.19480 Eigenvalues --- 0.20458 0.21678 0.21886 0.22057 0.22717 Eigenvalues --- 0.24265 0.25110 0.25242 0.25733 0.26474 Eigenvalues --- 0.26992 0.27726 0.28410 0.29347 0.34064 Eigenvalues --- 0.34177 0.34272 0.34411 0.34494 0.34507 Eigenvalues --- 0.34610 0.34655 0.34751 0.35258 0.38161 Eigenvalues --- 0.39094 0.39989 0.41307 0.41895 0.42086 Eigenvalues --- 0.45250 0.51203 0.51275 0.51474 0.56732 Eigenvalues --- 0.62251 0.65232 0.75671 0.78978 0.91261 Eigenvalues --- 0.93516 0.98121 1.01469 1.622721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.921 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.09337892 RMS(Int)= 0.01811846 Iteration 2 RMS(Cart)= 0.01804419 RMS(Int)= 0.00116413 Iteration 3 RMS(Cart)= 0.00118799 RMS(Int)= 0.00003887 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00003879 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003879 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88629 -0.00026 0.00000 0.00073 0.00074 2.88703 R2 2.94136 -0.00119 0.00000 0.00238 0.00239 2.94375 R3 2.73555 0.00002 0.00000 0.00122 0.00122 2.73677 R4 2.06993 0.00039 0.00000 0.00173 0.00173 2.07167 R5 2.68712 -0.00010 0.00000 0.00360 0.00355 2.69067 R6 2.66199 -0.00009 0.00000 -0.01138 -0.01138 2.65060 R7 2.06742 0.00006 0.00000 -0.00177 -0.00177 2.06565 R8 2.91315 -0.00086 0.00000 0.00269 0.00273 2.91588 R9 2.69528 0.00002 0.00000 0.00032 0.00032 2.69561 R10 2.07640 -0.00030 0.00000 0.00094 0.00094 2.07734 R11 2.60119 -0.00179 0.00000 0.00887 0.00887 2.61006 R12 1.91745 -0.00184 0.00000 0.00329 0.00329 1.92074 R13 2.68426 0.00026 0.00000 -0.01253 -0.01254 2.67172 R14 3.05202 0.01008 0.00000 -0.00935 -0.00935 3.04267 R15 2.92667 -0.00132 0.00000 0.00116 0.00115 2.92782 R16 2.71244 -0.00218 0.00000 0.00177 0.00177 2.71420 R17 2.07812 -0.00016 0.00000 -0.00046 -0.00046 2.07767 R18 1.83255 0.00043 0.00000 0.00011 0.00011 1.83265 R19 2.87292 0.00004 0.00000 0.00204 0.00204 2.87496 R20 2.31481 -0.00097 0.00000 -0.00287 -0.00287 2.31194 R21 2.89330 0.00025 0.00000 0.00020 0.00020 2.89350 R22 2.07708 -0.00012 0.00000 0.00152 0.00152 2.07860 R23 3.04509 0.00211 0.00000 -0.02228 -0.02228 3.02280 R24 3.01818 0.01072 0.00000 -0.02146 -0.02146 2.99672 R25 2.79434 -0.00163 0.00000 0.00344 0.00344 2.79778 R26 1.83171 0.00052 0.00000 -0.00028 -0.00028 1.83143 R27 2.07147 -0.00056 0.00000 0.00071 0.00071 2.07217 R28 2.06641 0.00018 0.00000 -0.00021 -0.00021 2.06620 R29 2.06703 0.00000 0.00000 -0.00019 -0.00019 2.06684 R30 2.69644 0.00210 0.00000 0.00656 0.00656 2.70299 R31 2.08338 -0.00097 0.00000 -0.00085 -0.00085 2.08253 R32 2.06807 0.00068 0.00000 -0.00163 -0.00163 2.06644 R33 1.83350 0.00058 0.00000 0.00105 0.00105 1.83455 R34 1.83236 0.00594 0.00000 0.00185 0.00185 1.83421 R35 1.83020 0.00103 0.00000 -0.00010 -0.00010 1.83011 A1 1.85742 0.00179 0.00000 -0.00757 -0.00762 1.84980 A2 1.96632 0.00048 0.00000 0.00164 0.00164 1.96796 A3 1.92151 -0.00133 0.00000 0.00824 0.00826 1.92977 A4 1.97673 -0.00302 0.00000 -0.00278 -0.00278 1.97395 A5 1.90757 -0.00026 0.00000 0.00445 0.00449 1.91207 A6 1.83450 0.00224 0.00000 -0.00313 -0.00315 1.83135 A7 1.90858 -0.00143 0.00000 -0.00063 -0.00065 1.90793 A8 1.95390 0.00127 0.00000 0.02279 0.02277 1.97667 A9 1.89852 -0.00018 0.00000 0.00105 0.00095 1.89947 A10 1.86010 0.00021 0.00000 -0.01950 -0.01944 1.84067 A11 1.93660 0.00039 0.00000 -0.00768 -0.00769 1.92890 A12 1.90640 -0.00023 0.00000 0.00367 0.00344 1.90984 A13 1.97171 -0.00059 0.00000 0.00689 0.00687 1.97858 A14 1.93682 -0.00006 0.00000 -0.00028 -0.00030 1.93652 A15 1.89832 0.00003 0.00000 0.00250 0.00254 1.90086 A16 1.84226 0.00076 0.00000 -0.00034 -0.00034 1.84192 A17 1.87079 -0.00022 0.00000 -0.00445 -0.00446 1.86632 A18 1.94315 0.00008 0.00000 -0.00467 -0.00468 1.93846 A19 2.10248 0.00092 0.00000 0.00536 0.00524 2.10771 A20 2.02762 -0.00012 0.00000 0.00276 0.00263 2.03025 A21 2.07402 -0.00019 0.00000 0.00275 0.00261 2.07663 A22 1.99064 0.00101 0.00000 -0.00864 -0.00878 1.98186 A23 2.06545 -0.00001 0.00000 -0.02393 -0.02393 2.04152 A24 1.98084 -0.00036 0.00000 -0.00195 -0.00203 1.97881 A25 1.83031 -0.00041 0.00000 -0.00568 -0.00566 1.82465 A26 1.88106 -0.00006 0.00000 0.00298 0.00298 1.88404 A27 1.92865 0.00024 0.00000 -0.00270 -0.00272 1.92593 A28 1.91650 0.00008 0.00000 0.00627 0.00631 1.92281 A29 1.92431 0.00050 0.00000 0.00072 0.00071 1.92502 A30 1.88690 -0.00029 0.00000 0.00780 0.00780 1.89470 A31 2.00270 0.00137 0.00000 -0.00466 -0.00466 1.99804 A32 2.15177 -0.00181 0.00000 0.00196 0.00196 2.15373 A33 2.12858 0.00043 0.00000 0.00270 0.00270 2.13128 A34 1.92192 0.00073 0.00000 -0.00433 -0.00440 1.91752 A35 1.98203 -0.00043 0.00000 -0.00343 -0.00337 1.97866 A36 1.81379 -0.00045 0.00000 0.00020 0.00019 1.81398 A37 2.02074 -0.00128 0.00000 0.00989 0.00989 2.03063 A38 1.87760 0.00039 0.00000 0.00172 0.00176 1.87935 A39 1.83003 0.00120 0.00000 -0.00473 -0.00477 1.82527 A40 1.77611 -0.00099 0.00000 0.00272 0.00272 1.77883 A41 1.78802 0.00308 0.00000 0.00573 0.00573 1.79375 A42 2.02920 -0.00087 0.00000 -0.01247 -0.01248 2.01673 A43 1.76981 -0.00139 0.00000 -0.00137 -0.00137 1.76843 A44 1.99557 0.00053 0.00000 0.00884 0.00885 2.00442 A45 2.06331 -0.00034 0.00000 -0.00195 -0.00196 2.06135 A46 1.88893 0.00053 0.00000 0.00116 0.00116 1.89009 A47 1.89837 0.00065 0.00000 0.00058 0.00058 1.89895 A48 1.89788 -0.00053 0.00000 -0.00081 -0.00082 1.89706 A49 1.98564 -0.00039 0.00000 -0.00060 -0.00060 1.98504 A50 1.87039 0.00017 0.00000 -0.00096 -0.00096 1.86943 A51 1.90432 0.00009 0.00000 0.00074 0.00074 1.90507 A52 1.90384 0.00004 0.00000 0.00100 0.00100 1.90484 A53 1.86582 0.00033 0.00000 -0.00350 -0.00351 1.86230 A54 1.88265 0.00056 0.00000 0.01051 0.01049 1.89314 A55 1.95476 -0.00047 0.00000 0.00242 0.00237 1.95713 A56 1.93970 -0.00043 0.00000 0.00059 0.00059 1.94029 A57 1.94521 -0.00008 0.00000 -0.01152 -0.01153 1.93367 A58 1.87559 0.00010 0.00000 0.00225 0.00220 1.87779 A59 1.89461 0.00134 0.00000 -0.00041 -0.00041 1.89420 A60 1.94667 0.00416 0.00000 0.01669 0.01669 1.96336 A61 1.87799 0.00005 0.00000 -0.00010 -0.00010 1.87789 D1 -1.08382 0.00077 0.00000 -0.00158 -0.00155 -1.08537 D2 -3.14115 0.00066 0.00000 0.00907 0.00911 -3.13204 D3 1.03365 0.00026 0.00000 -0.01073 -0.01076 1.02289 D4 1.09248 -0.00146 0.00000 -0.00942 -0.00939 1.08309 D5 -0.96485 -0.00157 0.00000 0.00123 0.00126 -0.96359 D6 -3.07323 -0.00197 0.00000 -0.01856 -0.01861 -3.09184 D7 3.13400 0.00076 0.00000 -0.00692 -0.00688 3.12712 D8 1.07667 0.00065 0.00000 0.00373 0.00378 1.08044 D9 -1.03172 0.00025 0.00000 -0.01607 -0.01609 -1.04781 D10 0.88249 0.00118 0.00000 -0.01279 -0.01278 0.86971 D11 -1.18255 0.00064 0.00000 -0.01673 -0.01672 -1.19926 D12 2.95736 0.00055 0.00000 -0.01239 -0.01236 2.94500 D13 -1.28740 0.00124 0.00000 -0.00760 -0.00761 -1.29500 D14 2.93075 0.00070 0.00000 -0.01154 -0.01155 2.91920 D15 0.78747 0.00062 0.00000 -0.00719 -0.00719 0.78028 D16 2.95701 0.00046 0.00000 -0.00492 -0.00493 2.95208 D17 0.89197 -0.00008 0.00000 -0.00887 -0.00887 0.88311 D18 -1.25130 -0.00016 0.00000 -0.00452 -0.00451 -1.25582 D19 2.13658 -0.00010 0.00000 -0.12677 -0.12676 2.00982 D20 -1.42646 0.00139 0.00000 -0.09868 -0.09865 -1.52511 D21 -2.03722 0.00037 0.00000 -0.13758 -0.13762 -2.17484 D22 0.68293 0.00186 0.00000 -0.10949 -0.10951 0.57341 D23 0.04406 -0.00017 0.00000 -0.13570 -0.13569 -0.09163 D24 2.76421 0.00132 0.00000 -0.10761 -0.10759 2.65662 D25 1.21920 -0.00243 0.00000 0.02502 0.02499 1.24419 D26 -2.94877 -0.00159 0.00000 0.04047 0.04041 -2.90836 D27 -0.87506 -0.00153 0.00000 0.02895 0.02902 -0.84604 D28 2.99084 0.00187 0.00000 0.05145 0.05129 3.04212 D29 0.90479 0.00277 0.00000 0.05154 0.05166 0.95645 D30 -1.18854 0.00231 0.00000 0.06988 0.06993 -1.11862 D31 -0.75424 -0.00049 0.00000 0.00962 0.00965 -0.74459 D32 1.35240 -0.00067 0.00000 0.00143 0.00146 1.35386 D33 -2.88056 -0.00032 0.00000 0.00081 0.00083 -2.87973 D34 1.36515 -0.00039 0.00000 0.01308 0.01309 1.37824 D35 -2.81139 -0.00057 0.00000 0.00490 0.00490 -2.80649 D36 -0.76117 -0.00023 0.00000 0.00427 0.00428 -0.75689 D37 -2.84501 -0.00003 0.00000 0.00535 0.00537 -2.83964 D38 -0.73837 -0.00020 0.00000 -0.00284 -0.00282 -0.74119 D39 1.31186 0.00014 0.00000 -0.00347 -0.00345 1.30841 D40 -1.06690 0.00001 0.00000 0.03486 0.03484 -1.03206 D41 3.07444 0.00028 0.00000 0.02685 0.02687 3.10130 D42 1.05025 0.00007 0.00000 0.03465 0.03465 1.08490 D43 3.04982 0.00020 0.00000 0.02601 0.02602 3.07584 D44 -0.10890 0.00021 0.00000 0.02579 0.02579 -0.08310 D45 0.34067 -0.00135 0.00000 -0.00283 -0.00284 0.33782 D46 -2.81805 -0.00134 0.00000 -0.00306 -0.00307 -2.82112 D47 -1.01615 0.00049 0.00000 -0.02153 -0.02146 -1.03761 D48 1.28219 -0.00101 0.00000 -0.01464 -0.01457 1.26762 D49 -3.02279 -0.00005 0.00000 -0.02169 -0.02163 -3.04442 D50 2.28113 0.00348 0.00000 -0.07528 -0.07527 2.20587 D51 0.45481 0.00440 0.00000 -0.07617 -0.07617 0.37864 D52 -1.82210 0.00289 0.00000 -0.06952 -0.06953 -1.89163 D53 0.76952 -0.00001 0.00000 0.00572 0.00576 0.77528 D54 -1.50844 0.00105 0.00000 0.00587 0.00590 -1.50254 D55 2.73536 0.00003 0.00000 0.00471 0.00472 2.74008 D56 -1.28071 0.00057 0.00000 0.01603 0.01606 -1.26466 D57 2.72451 0.00163 0.00000 0.01619 0.01620 2.74071 D58 0.68512 0.00061 0.00000 0.01502 0.01502 0.70014 D59 2.87597 -0.00027 0.00000 0.01274 0.01276 2.88874 D60 0.59801 0.00079 0.00000 0.01289 0.01291 0.61092 D61 -1.44138 -0.00023 0.00000 0.01173 0.01173 -1.42965 D62 -2.99190 0.00016 0.00000 0.03522 0.03523 -2.95666 D63 -0.85109 -0.00039 0.00000 0.02789 0.02787 -0.82322 D64 1.27081 0.00021 0.00000 0.03446 0.03446 1.30527 D65 -2.07453 -0.00009 0.00000 -0.00281 -0.00281 -2.07734 D66 2.17731 -0.00036 0.00000 -0.00153 -0.00153 2.17577 D67 0.05188 0.00024 0.00000 -0.00183 -0.00183 0.05005 D68 1.08393 -0.00007 0.00000 -0.00258 -0.00258 1.08136 D69 -0.94741 -0.00034 0.00000 -0.00130 -0.00130 -0.94872 D70 -3.07284 0.00026 0.00000 -0.00160 -0.00160 -3.07444 D71 1.07889 -0.00024 0.00000 -0.06642 -0.06639 1.01250 D72 -3.11688 -0.00027 0.00000 -0.06203 -0.06201 3.10429 D73 -1.05645 -0.00007 0.00000 -0.05125 -0.05121 -1.10766 D74 -2.95538 -0.00080 0.00000 -0.06669 -0.06672 -3.02209 D75 -0.86796 -0.00084 0.00000 -0.06230 -0.06234 -0.93030 D76 1.19247 -0.00064 0.00000 -0.05153 -0.05154 1.14094 D77 -0.88953 -0.00021 0.00000 -0.06227 -0.06228 -0.95181 D78 1.19788 -0.00024 0.00000 -0.05788 -0.05790 1.13998 D79 -3.02487 -0.00004 0.00000 -0.04710 -0.04709 -3.07197 D80 2.00919 -0.00103 0.00000 0.16939 0.16940 2.17859 D81 -2.43336 0.00157 0.00000 0.17580 0.17580 -2.25757 D82 -0.19302 0.00045 0.00000 0.17779 0.17779 -0.01523 D83 -1.88027 0.00330 0.00000 0.34201 0.34201 -1.53825 D84 2.57170 0.00392 0.00000 0.33799 0.33799 2.90968 D85 0.37560 0.00457 0.00000 0.32882 0.32883 0.70443 D86 -3.01889 0.00008 0.00000 -0.00891 -0.00894 -3.02783 D87 1.21404 -0.00055 0.00000 -0.01979 -0.01978 1.19426 D88 -0.87759 -0.00033 0.00000 -0.01530 -0.01528 -0.89286 Item Value Threshold Converged? Maximum Force 0.010724 0.002500 NO RMS Force 0.001665 0.001667 YES Maximum Displacement 0.613370 0.010000 NO RMS Displacement 0.101658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527749 0.000000 3 C 1.557763 2.464032 0.000000 4 N 1.448235 2.478516 2.508817 0.000000 5 O 2.408409 1.423841 2.839758 2.907803 0.000000 6 O 2.448172 1.402640 3.750418 2.908444 2.249359 7 C 2.591132 2.861790 1.543015 3.201434 2.426528 8 O 2.459829 2.950306 1.426454 3.736265 3.543985 9 C 2.459940 3.514734 3.611558 1.381185 4.163771 10 C 2.963123 2.373810 2.584284 3.641665 1.413815 11 P 3.940049 2.570680 5.028505 4.393908 2.825733 12 O 3.078945 3.611112 2.357328 3.009763 2.983132 13 C 3.805250 4.754012 4.778502 2.442054 5.094252 14 O 2.805856 3.827360 4.025689 2.294515 4.799187 15 C 3.909923 3.048351 3.419889 4.903691 2.461850 16 O 4.802573 3.601756 5.990280 5.356048 4.256429 17 O 4.185793 2.665638 4.840380 5.007301 2.717920 18 O 4.810687 3.566816 5.901181 4.883370 3.341027 19 O 4.801917 3.602560 4.643917 5.653377 2.818286 20 H 1.096279 2.170857 2.184391 2.029096 3.361526 21 H 2.146383 1.093095 2.651989 3.401655 2.076828 22 H 2.178313 3.418408 1.099283 2.654858 3.759546 23 H 2.106189 2.982813 2.643972 1.016414 2.938251 24 H 3.503768 3.769324 2.152956 4.216323 3.360508 25 H 2.615987 3.300265 1.963631 3.885984 4.179089 26 H 3.845878 3.266331 3.473484 4.225385 1.989395 27 H 3.859101 4.111787 3.210557 3.735250 3.173105 28 H 4.410943 5.560167 5.185780 3.148334 5.960263 29 H 4.467475 5.204735 5.631443 3.179221 5.594807 30 H 3.994972 4.819739 4.796946 2.547404 4.845280 31 H 4.634346 4.012206 3.805735 5.602829 3.383361 32 H 3.680118 2.838725 3.255551 4.902262 2.793878 33 H 5.561804 4.393915 6.817843 5.938424 4.917993 34 H 4.277257 2.789587 4.721287 5.026169 2.346157 35 H 5.472761 4.247137 5.272251 6.446175 3.673123 6 7 8 9 10 6 O 0.000000 7 C 4.187571 0.000000 8 O 4.239916 2.365289 0.000000 9 C 3.541514 4.523480 4.695923 0.000000 10 C 3.535402 1.549338 3.100623 5.005159 0.000000 11 P 1.610112 5.133336 5.352291 5.057288 4.046234 12 O 4.717519 1.436294 3.557405 4.249369 2.451719 13 C 4.669738 5.425504 6.009849 1.521364 5.926151 14 O 3.710529 5.203173 4.814089 1.223426 5.666167 15 C 4.137355 2.617361 3.275742 6.207741 1.531175 16 O 2.492998 6.376040 6.083424 5.733200 5.409310 17 O 2.497266 4.738579 4.845987 5.925732 3.464631 18 O 2.615465 5.762567 6.459500 5.503891 4.593121 19 O 4.300428 3.807604 4.595126 6.919349 2.376827 20 H 2.748253 3.518832 2.650097 2.442611 3.941359 21 H 2.045021 3.107586 2.563685 4.374382 2.567980 22 H 4.585648 2.139473 2.090561 3.526737 3.482017 23 H 3.557406 2.898593 4.033153 2.073936 3.453037 24 H 5.144062 1.099453 2.453103 5.485487 2.187211 25 H 4.411968 3.225230 0.969799 4.594480 3.960638 26 H 4.234050 2.155322 4.113790 5.591178 1.099949 27 H 5.146481 1.968771 4.296600 4.987266 2.516799 28 H 5.596179 5.937824 6.376698 2.142965 6.653209 29 H 4.821592 6.283214 6.799572 2.139238 6.596741 30 H 4.840624 5.133466 6.145377 2.202330 5.592937 31 H 5.188638 2.807086 3.545850 6.935523 2.151295 32 H 3.926086 2.950011 2.733022 6.098753 2.191357 33 H 3.163209 7.151451 7.001887 6.210914 6.137696 34 H 2.920424 4.314922 4.827898 6.096105 2.879668 35 H 4.890561 4.541576 4.985056 7.678520 3.220646 11 12 13 14 15 11 P 0.000000 12 O 5.730030 0.000000 13 C 6.021075 4.769522 0.000000 14 O 5.245226 5.180237 2.406285 0.000000 15 C 4.293958 3.813451 7.282415 6.673801 0.000000 16 O 1.599599 7.079801 6.783632 5.589175 5.443194 17 O 1.585797 5.633983 7.027101 6.126010 3.170635 18 O 1.480520 6.070373 6.137187 5.897627 5.046554 19 O 3.918444 4.778526 7.910397 7.406956 1.430362 20 H 4.297720 4.061111 3.946910 2.277202 4.670484 21 H 2.839259 4.183411 5.717438 4.484566 2.665245 22 H 5.971187 2.414005 4.529103 3.972090 4.409370 23 H 4.878118 2.290185 2.579743 3.169462 4.880758 24 H 6.004027 2.089790 6.389401 6.096015 2.725680 25 H 5.630338 4.273383 5.985310 4.477110 4.127528 26 H 4.533315 2.535929 6.289439 6.399032 2.098172 27 H 5.942205 0.969151 5.363519 5.984310 3.841878 28 H 7.020410 5.225151 1.096547 2.741580 8.003235 29 H 6.034932 5.691732 1.093386 2.693885 7.907796 30 H 6.068880 4.258335 1.093724 3.311926 7.044946 31 H 5.392981 3.968575 7.964702 7.439339 1.102029 32 H 4.184953 4.306637 7.334107 6.368819 1.093514 33 H 2.118535 7.746905 7.111038 6.086727 6.234936 34 H 2.152798 5.159403 7.104053 6.467290 2.579380 35 H 4.373573 5.624010 8.746020 8.066856 1.954820 16 17 18 19 20 16 O 0.000000 17 O 2.463660 0.000000 18 O 2.596292 2.630374 0.000000 19 O 5.092577 2.636428 4.440073 0.000000 20 H 4.811041 4.623065 5.322170 5.569222 0.000000 21 H 3.593567 2.411270 4.082758 3.299976 2.489290 22 H 6.906982 5.905853 6.766653 5.663459 2.585688 23 H 6.032810 5.393351 5.168573 5.633295 2.901367 24 H 7.196351 5.387959 6.689285 4.042711 4.293773 25 H 6.144788 5.257890 6.827276 5.376391 2.390454 26 H 6.023045 3.999343 4.757123 2.498480 4.889158 27 H 7.398717 5.779131 6.104179 4.619900 4.898008 28 H 7.723081 7.963231 7.211831 8.751213 4.420293 29 H 6.647223 7.229305 6.026352 8.396306 4.515142 30 H 7.045755 7.008180 6.006199 7.617203 4.409488 31 H 6.531800 4.233788 6.091632 2.097367 5.394760 32 H 5.071110 3.004277 5.213119 2.086175 4.218159 33 H 0.970803 3.163257 2.565349 5.753005 5.587302 34 H 3.340733 0.970621 2.787808 1.817744 4.910176 35 H 5.322072 2.894941 4.998705 0.968450 6.130659 21 22 23 24 25 21 H 0.000000 22 H 3.701433 0.000000 23 H 3.925207 2.652460 0.000000 24 H 3.769126 2.545188 3.902619 0.000000 25 H 2.887055 2.356816 4.359391 3.368924 0.000000 26 H 3.586286 4.213522 3.813613 2.641554 5.000943 27 H 4.682416 3.365034 2.935143 2.431948 5.092369 28 H 6.451153 4.717282 3.236458 6.803574 6.263524 29 H 6.178776 5.495008 3.441869 7.294284 6.732830 30 H 5.847977 4.566301 2.264096 6.097518 6.287279 31 H 3.616639 4.649630 5.461354 2.482261 4.457736 32 H 2.102549 4.294605 5.084546 3.046692 3.446719 33 H 4.503412 7.704252 6.583312 8.013196 7.068181 34 H 2.654225 5.782412 5.231763 4.917264 5.398390 35 H 3.735387 6.309954 6.497742 4.636759 5.712642 26 27 28 29 30 26 H 0.000000 27 H 2.171612 0.000000 28 H 7.042242 5.879590 0.000000 29 H 6.946508 6.225967 1.761646 0.000000 30 H 5.776479 4.703649 1.784824 1.782104 0.000000 31 H 2.439235 3.901503 8.605132 8.677667 7.670491 32 H 3.039636 4.547552 8.015234 7.935390 7.258651 33 H 6.647349 8.013456 8.083455 6.838920 7.356408 34 H 3.227621 5.167117 8.044454 7.388850 6.941381 35 H 3.414628 5.496243 9.575849 9.215422 8.509077 31 32 33 34 35 31 H 0.000000 32 H 1.771604 0.000000 33 H 7.328011 5.948903 0.000000 34 H 3.603502 2.737156 3.949892 0.000000 35 H 2.389498 2.273981 5.991707 2.264197 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352707 0.085747 0.714580 2 6 0 0.146893 -0.060792 0.462102 3 6 0 -1.618100 1.615054 0.846544 4 7 0 -2.157693 -0.544160 -0.311383 5 8 0 0.483857 0.585052 -0.761280 6 8 0 0.554531 -1.393770 0.305905 7 6 0 -1.007528 2.443520 -0.303126 8 8 0 -1.035827 2.132624 2.041471 9 6 0 -2.965156 -1.624016 -0.012072 10 6 0 0.424260 1.995832 -0.690433 11 15 0 2.091251 -1.644165 -0.104285 12 8 0 -1.907182 2.248430 -1.405624 13 6 0 -3.815238 -2.116641 -1.173635 14 8 0 -2.990720 -2.161783 1.086529 15 6 0 1.570524 2.612403 0.116052 16 8 0 2.576165 -2.657692 1.034283 17 8 0 2.799438 -0.300810 0.352465 18 8 0 2.313752 -2.113440 -1.490724 19 8 0 2.786107 2.190887 -0.508942 20 1 0 -1.637486 -0.417764 1.645818 21 1 0 0.690840 0.390384 1.296019 22 1 0 -2.702977 1.791370 0.827139 23 1 0 -2.377523 0.024768 -1.124460 24 1 0 -1.004487 3.499076 0.004429 25 1 0 -1.419024 1.664475 2.799432 26 1 0 0.607492 2.320965 -1.725133 27 1 0 -1.491255 2.606018 -2.204616 28 1 0 -4.873413 -2.023528 -0.901589 29 1 0 -3.615153 -3.180438 -1.327894 30 1 0 -3.636562 -1.578816 -2.109076 31 1 0 1.467492 3.709214 0.086782 32 1 0 1.547207 2.306195 1.165560 33 1 0 2.938647 -3.450700 0.607431 34 1 0 2.782486 0.381208 -0.337948 35 1 0 3.520146 2.486549 0.049329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3958856 0.3130148 0.2131391 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1915.9002965740 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65314806 A.U. after 12 cycles Convg = 0.9343D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.046659734 RMS 0.005805173 Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D-01 RLast= 7.72D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00038 0.00306 0.00395 0.00835 0.01145 Eigenvalues --- 0.01314 0.01365 0.01415 0.01518 0.01629 Eigenvalues --- 0.02144 0.02223 0.02748 0.03138 0.03161 Eigenvalues --- 0.03630 0.04138 0.04352 0.04840 0.04876 Eigenvalues --- 0.05062 0.05298 0.05446 0.05579 0.05671 Eigenvalues --- 0.05913 0.05963 0.06516 0.06813 0.07155 Eigenvalues --- 0.07388 0.07419 0.07551 0.08090 0.09602 Eigenvalues --- 0.10670 0.11073 0.11306 0.13505 0.14089 Eigenvalues --- 0.14527 0.15239 0.15461 0.15726 0.15934 Eigenvalues --- 0.15998 0.16006 0.16028 0.16039 0.16080 Eigenvalues --- 0.16519 0.16999 0.17723 0.18799 0.19689 Eigenvalues --- 0.20097 0.21647 0.21908 0.22060 0.22753 Eigenvalues --- 0.24350 0.25185 0.25238 0.25980 0.26375 Eigenvalues --- 0.27167 0.27494 0.28714 0.34061 0.34167 Eigenvalues --- 0.34270 0.34410 0.34478 0.34505 0.34609 Eigenvalues --- 0.34653 0.34714 0.35174 0.37753 0.38082 Eigenvalues --- 0.39593 0.41155 0.41828 0.41920 0.45178 Eigenvalues --- 0.50169 0.51222 0.51330 0.51497 0.62094 Eigenvalues --- 0.63060 0.67133 0.75780 0.79290 0.91263 Eigenvalues --- 0.93431 0.99502 1.02334 1.543371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.47576 0.52424 Cosine: 0.999 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.150 Iteration 1 RMS(Cart)= 0.09370579 RMS(Int)= 0.00289930 Iteration 2 RMS(Cart)= 0.00423361 RMS(Int)= 0.00029118 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00029113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88703 -0.00016 -0.00006 0.00697 0.00708 2.89411 R2 2.94375 -0.00138 -0.00019 -0.00152 -0.00169 2.94206 R3 2.73677 -0.00020 -0.00010 -0.00120 -0.00129 2.73548 R4 2.07167 0.00019 -0.00014 0.00106 0.00092 2.07259 R5 2.69067 0.00856 -0.00028 -0.00645 -0.00671 2.68396 R6 2.65060 0.00996 0.00090 -0.00907 -0.00817 2.64243 R7 2.06565 0.00032 0.00014 -0.00178 -0.00164 2.06401 R8 2.91588 -0.00273 -0.00021 0.00024 -0.00002 2.91585 R9 2.69561 -0.00032 -0.00003 0.00195 0.00192 2.69753 R10 2.07734 -0.00050 -0.00007 -0.00030 -0.00038 2.07697 R11 2.61006 -0.00546 -0.00070 0.00228 0.00158 2.61164 R12 1.92074 -0.00353 -0.00026 -0.00054 -0.00079 1.91995 R13 2.67172 0.01010 0.00099 -0.00384 -0.00285 2.66887 R14 3.04267 0.02374 0.00074 -0.00963 -0.00890 3.03377 R15 2.92782 -0.00283 -0.00009 -0.00441 -0.00467 2.92316 R16 2.71420 -0.00289 -0.00014 -0.00542 -0.00555 2.70865 R17 2.07767 -0.00008 0.00004 -0.00060 -0.00057 2.07710 R18 1.83265 0.00027 -0.00001 0.00085 0.00084 1.83350 R19 2.87496 -0.00045 -0.00016 0.00206 0.00190 2.87686 R20 2.31194 -0.00053 0.00023 -0.00106 -0.00083 2.31111 R21 2.89350 0.00004 -0.00002 0.00186 0.00184 2.89534 R22 2.07860 -0.00023 -0.00012 -0.00003 -0.00015 2.07845 R23 3.02280 0.00994 0.00175 -0.02135 -0.01960 3.00320 R24 2.99672 0.01387 0.00169 -0.01037 -0.00869 2.98804 R25 2.79778 -0.00322 -0.00027 0.00153 0.00126 2.79904 R26 1.83143 0.00067 0.00002 0.00059 0.00061 1.83204 R27 2.07217 -0.00076 -0.00006 -0.00083 -0.00089 2.07128 R28 2.06620 0.00023 0.00002 0.00037 0.00038 2.06659 R29 2.06684 -0.00000 0.00002 0.00019 0.00020 2.06704 R30 2.70299 0.00079 -0.00052 0.00179 0.00127 2.70427 R31 2.08253 -0.00159 0.00007 -0.00079 -0.00072 2.08181 R32 2.06644 0.00110 0.00013 -0.00117 -0.00105 2.06540 R33 1.83455 -0.00009 -0.00008 0.00197 0.00189 1.83644 R34 1.83421 0.01278 -0.00015 0.00202 0.00187 1.83608 R35 1.83011 0.00148 0.00001 0.00026 0.00027 1.83038 A1 1.84980 0.00644 0.00060 0.01104 0.01104 1.86084 A2 1.96796 -0.00044 -0.00013 -0.00818 -0.00809 1.95987 A3 1.92977 -0.00384 -0.00065 0.00822 0.00762 1.93739 A4 1.97395 -0.00523 0.00022 -0.02090 -0.02053 1.95341 A5 1.91207 -0.00127 -0.00035 0.00299 0.00272 1.91478 A6 1.83135 0.00392 0.00025 0.00718 0.00735 1.83869 A7 1.90793 -0.00688 0.00005 0.02003 0.01969 1.92762 A8 1.97667 -0.01417 -0.00179 -0.00031 -0.00182 1.97485 A9 1.89947 -0.00007 -0.00007 0.01605 0.01600 1.91546 A10 1.84067 0.01458 0.00153 -0.01366 -0.01201 1.82865 A11 1.92890 0.00191 0.00061 -0.02044 -0.01999 1.90891 A12 1.90984 0.00508 -0.00027 -0.00341 -0.00386 1.90599 A13 1.97858 -0.00104 -0.00054 -0.00281 -0.00391 1.97466 A14 1.93652 0.00074 0.00002 0.00275 0.00279 1.93932 A15 1.90086 -0.00071 -0.00020 -0.00062 -0.00056 1.90030 A16 1.84192 0.00157 0.00003 0.00792 0.00817 1.85009 A17 1.86632 -0.00088 0.00035 0.00206 0.00256 1.86889 A18 1.93846 0.00033 0.00037 -0.00953 -0.00927 1.92920 A19 2.10771 -0.00077 -0.00041 0.01839 0.01611 2.12383 A20 2.03025 0.00082 -0.00021 0.00648 0.00434 2.03459 A21 2.07663 0.00044 -0.00021 0.01476 0.01269 2.08932 A22 1.98186 0.00442 0.00069 -0.00871 -0.00870 1.97317 A23 2.04152 0.04666 0.00188 0.00278 0.00466 2.04619 A24 1.97881 0.00249 0.00016 -0.01545 -0.01606 1.96275 A25 1.82465 -0.00259 0.00044 0.00215 0.00283 1.82748 A26 1.88404 0.00031 -0.00023 0.00460 0.00458 1.88862 A27 1.92593 0.00025 0.00021 -0.00280 -0.00256 1.92337 A28 1.92281 -0.00140 -0.00050 0.00679 0.00665 1.92946 A29 1.92502 0.00094 -0.00006 0.00485 0.00464 1.92966 A30 1.89470 -0.00155 -0.00061 0.00715 0.00654 1.90124 A31 1.99804 0.00251 0.00037 -0.00008 0.00029 1.99833 A32 2.15373 -0.00328 -0.00015 -0.00256 -0.00271 2.15102 A33 2.13128 0.00077 -0.00021 0.00266 0.00244 2.13372 A34 1.91752 -0.00252 0.00035 -0.00577 -0.00612 1.91140 A35 1.97866 0.00629 0.00026 -0.00035 0.00023 1.97889 A36 1.81398 0.00014 -0.00001 -0.00633 -0.00621 1.80777 A37 2.03063 -0.00431 -0.00078 -0.00543 -0.00605 2.02458 A38 1.87935 0.00072 -0.00014 0.01183 0.01187 1.89123 A39 1.82527 0.00009 0.00038 0.00774 0.00796 1.83323 A40 1.77883 -0.00648 -0.00021 -0.00831 -0.00853 1.77030 A41 1.79375 0.01748 -0.00045 0.00098 0.00053 1.79428 A42 2.01673 -0.00317 0.00098 0.00659 0.00754 2.02427 A43 1.76843 -0.00865 0.00011 0.00963 0.00976 1.77819 A44 2.00442 -0.00068 -0.00070 0.01253 0.01187 2.01628 A45 2.06135 0.00128 0.00015 -0.02068 -0.02053 2.04082 A46 1.89009 0.00091 -0.00009 -0.00222 -0.00232 1.88777 A47 1.89895 0.00067 -0.00005 0.00257 0.00253 1.90148 A48 1.89706 -0.00062 0.00006 -0.00189 -0.00183 1.89524 A49 1.98504 -0.00027 0.00005 -0.00217 -0.00213 1.98292 A50 1.86943 0.00027 0.00008 0.00095 0.00103 1.87045 A51 1.90507 0.00005 -0.00006 0.00034 0.00028 1.90535 A52 1.90484 -0.00007 -0.00008 0.00038 0.00029 1.90513 A53 1.86230 -0.00168 0.00028 0.00279 0.00302 1.86532 A54 1.89314 0.00037 -0.00083 0.01277 0.01191 1.90505 A55 1.95713 0.00040 -0.00019 -0.00533 -0.00551 1.95161 A56 1.94029 -0.00201 -0.00005 0.00438 0.00425 1.94454 A57 1.93367 0.00284 0.00091 -0.01120 -0.01031 1.92337 A58 1.87779 0.00001 -0.00017 -0.00279 -0.00293 1.87486 A59 1.89420 0.00194 0.00003 0.01676 0.01679 1.91099 A60 1.96336 0.00884 -0.00131 -0.00038 -0.00169 1.96167 A61 1.87789 0.00242 0.00001 -0.00349 -0.00348 1.87441 D1 -1.08537 0.00331 0.00012 0.04647 0.04669 -1.03867 D2 -3.13204 -0.00163 -0.00072 0.05044 0.04978 -3.08226 D3 1.02289 0.00143 0.00085 0.04346 0.04437 1.06726 D4 1.08309 0.00100 0.00074 0.02281 0.02358 1.10667 D5 -0.96359 -0.00394 -0.00010 0.02679 0.02666 -0.93692 D6 -3.09184 -0.00088 0.00146 0.01981 0.02125 -3.07059 D7 3.12712 0.00310 0.00054 0.03208 0.03269 -3.12338 D8 1.08044 -0.00184 -0.00030 0.03606 0.03577 1.11622 D9 -1.04781 0.00122 0.00127 0.02908 0.03036 -1.01745 D10 0.86971 0.00354 0.00101 -0.01746 -0.01648 0.85323 D11 -1.19926 0.00171 0.00131 -0.02764 -0.02626 -1.22553 D12 2.94500 0.00129 0.00097 -0.01707 -0.01610 2.92890 D13 -1.29500 0.00284 0.00060 -0.00174 -0.00114 -1.29614 D14 2.91920 0.00101 0.00091 -0.01192 -0.01092 2.90829 D15 0.78028 0.00059 0.00057 -0.00135 -0.00075 0.77953 D16 2.95208 0.00198 0.00039 0.00013 0.00046 2.95254 D17 0.88311 0.00015 0.00070 -0.01004 -0.00932 0.87379 D18 -1.25582 -0.00027 0.00035 0.00053 0.00084 -1.25497 D19 2.00982 -0.00176 0.00997 0.03728 0.04735 2.05718 D20 -1.52511 -0.00032 0.00776 0.14892 0.15677 -1.36835 D21 -2.17484 0.00253 0.01083 0.03038 0.04112 -2.13372 D22 0.57341 0.00398 0.00861 0.14202 0.15053 0.72395 D23 -0.09163 0.00064 0.01067 0.02720 0.03787 -0.05376 D24 2.65662 0.00209 0.00846 0.13883 0.14729 2.80391 D25 1.24419 -0.00606 -0.00197 -0.02600 -0.02832 1.21587 D26 -2.90836 -0.01815 -0.00318 -0.02345 -0.02692 -2.93528 D27 -0.84604 -0.00280 -0.00228 -0.04582 -0.04793 -0.89397 D28 3.04212 0.00816 -0.00403 0.02714 0.02301 3.06513 D29 0.95645 0.01506 -0.00406 0.01167 0.00776 0.96421 D30 -1.11862 0.00212 -0.00550 0.04506 0.03951 -1.07910 D31 -0.74459 -0.00196 -0.00076 -0.04225 -0.04275 -0.78734 D32 1.35386 -0.00196 -0.00011 -0.05280 -0.05280 1.30106 D33 -2.87973 -0.00203 -0.00007 -0.04405 -0.04390 -2.92363 D34 1.37824 -0.00059 -0.00103 -0.03513 -0.03606 1.34218 D35 -2.80649 -0.00059 -0.00039 -0.04568 -0.04612 -2.85261 D36 -0.75689 -0.00067 -0.00034 -0.03693 -0.03722 -0.79411 D37 -2.83964 0.00014 -0.00042 -0.04118 -0.04143 -2.88107 D38 -0.74119 0.00015 0.00022 -0.05173 -0.05148 -0.79267 D39 1.30841 0.00007 0.00027 -0.04297 -0.04258 1.26583 D40 -1.03206 0.00015 -0.00274 0.00719 0.00419 -1.02787 D41 3.10130 -0.00001 -0.00211 0.00396 0.00207 3.10337 D42 1.08490 -0.00001 -0.00273 0.00178 -0.00091 1.08399 D43 3.07584 0.00007 -0.00205 0.02886 0.02705 3.10290 D44 -0.08310 0.00024 -0.00203 0.03034 0.02854 -0.05456 D45 0.33782 -0.00149 0.00022 -0.08389 -0.08391 0.25392 D46 -2.82112 -0.00132 0.00024 -0.08242 -0.08242 -2.90354 D47 -1.03761 0.00110 0.00169 -0.03864 -0.03673 -1.07434 D48 1.26762 -0.00171 0.00115 -0.05178 -0.05043 1.21718 D49 -3.04442 0.00131 0.00170 -0.04645 -0.04451 -3.08893 D50 2.20587 0.00942 0.00592 0.08148 0.08739 2.29326 D51 0.37864 0.01564 0.00599 0.07338 0.07936 0.45800 D52 -1.89163 0.00192 0.00547 0.09507 0.10057 -1.79106 D53 0.77528 -0.00046 -0.00045 0.07335 0.07302 0.84830 D54 -1.50254 -0.00317 -0.00046 0.08427 0.08383 -1.41871 D55 2.74008 -0.00117 -0.00037 0.06926 0.06886 2.80894 D56 -1.26466 0.00105 -0.00126 0.08233 0.08121 -1.18345 D57 2.74071 -0.00166 -0.00127 0.09325 0.09202 2.83273 D58 0.70014 0.00034 -0.00118 0.07824 0.07705 0.77719 D59 2.88874 0.00064 -0.00100 0.07357 0.07262 2.96136 D60 0.61092 -0.00207 -0.00102 0.08449 0.08343 0.69435 D61 -1.42965 -0.00007 -0.00092 0.06948 0.06846 -1.36119 D62 -2.95666 -0.00072 -0.00277 -0.01860 -0.02101 -2.97767 D63 -0.82322 0.00084 -0.00219 -0.03729 -0.03985 -0.86306 D64 1.30527 -0.00013 -0.00271 -0.02737 -0.03007 1.27520 D65 -2.07734 -0.00002 0.00022 -0.00426 -0.00404 -2.08137 D66 2.17577 -0.00038 0.00012 -0.00576 -0.00564 2.17013 D67 0.05005 0.00034 0.00014 -0.00341 -0.00327 0.04678 D68 1.08136 -0.00015 0.00020 -0.00565 -0.00545 1.07591 D69 -0.94872 -0.00050 0.00010 -0.00716 -0.00705 -0.95577 D70 -3.07444 0.00022 0.00013 -0.00481 -0.00468 -3.07912 D71 1.01250 0.00458 0.00522 -0.04535 -0.03993 0.97257 D72 3.10429 0.00146 0.00488 -0.03175 -0.02663 3.07766 D73 -1.10766 0.00195 0.00403 -0.03016 -0.02592 -1.13358 D74 -3.02209 0.00295 0.00525 -0.05934 -0.05433 -3.07642 D75 -0.93030 -0.00017 0.00490 -0.04574 -0.04103 -0.97133 D76 1.14094 0.00032 0.00405 -0.04415 -0.04032 1.10061 D77 -0.95181 0.00147 0.00490 -0.04215 -0.03727 -0.98908 D78 1.13998 -0.00165 0.00455 -0.02855 -0.02397 1.11601 D79 -3.07197 -0.00116 0.00370 -0.02696 -0.02326 -3.09523 D80 2.17859 -0.00762 -0.01332 -0.04340 -0.05671 2.12188 D81 -2.25757 0.00672 -0.01383 -0.04194 -0.05580 -2.31337 D82 -0.01523 0.00143 -0.01398 -0.05307 -0.06703 -0.08226 D83 -1.53825 -0.00415 -0.02690 -0.01273 -0.03967 -1.57792 D84 2.90968 0.00053 -0.02659 -0.00697 -0.03360 2.87609 D85 0.70443 0.00760 -0.02587 -0.01783 -0.04362 0.66081 D86 -3.02783 -0.00068 0.00070 -0.02094 -0.02023 -3.04807 D87 1.19426 0.00099 0.00156 -0.04038 -0.03883 1.15542 D88 -0.89286 0.00043 0.00120 -0.03235 -0.03114 -0.92400 Item Value Threshold Converged? Maximum Force 0.046660 0.002500 NO RMS Force 0.005805 0.001667 NO Maximum Displacement 0.517257 0.010000 NO RMS Displacement 0.094237 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531498 0.000000 3 C 1.556871 2.476518 0.000000 4 N 1.447552 2.474423 2.490391 0.000000 5 O 2.425340 1.420289 2.845537 2.934035 0.000000 6 O 2.446354 1.398315 3.753835 2.885453 2.232801 7 C 2.587037 2.862669 1.543003 3.176923 2.418056 8 O 2.462254 2.983228 1.427472 3.725087 3.551836 9 C 2.471244 3.540586 3.587541 1.382023 4.209750 10 C 2.956933 2.362802 2.568499 3.650396 1.412307 11 P 3.938268 2.566612 5.036423 4.380185 2.813339 12 O 3.042645 3.551951 2.357610 2.939604 2.923523 13 C 3.813080 4.754442 4.757520 2.443833 5.116524 14 O 2.821240 3.887700 3.995570 2.293214 4.869115 15 C 3.845715 3.008543 3.349524 4.870703 2.461626 16 O 4.795987 3.617827 6.031205 5.288613 4.256824 17 O 4.201969 2.687494 4.895620 5.036431 2.799109 18 O 4.793444 3.524035 5.847467 4.875843 3.243719 19 O 4.724211 3.519484 4.573260 5.629075 2.801169 20 H 1.096767 2.180027 2.185965 2.034407 3.377004 21 H 2.160748 1.092226 2.702797 3.405608 2.058960 22 H 2.176969 3.426890 1.099084 2.629684 3.768790 23 H 2.107953 2.912231 2.666832 1.015994 2.875423 24 H 3.507132 3.795494 2.156151 4.183845 3.362822 25 H 2.622721 3.337110 1.969213 3.881041 4.192294 26 H 3.866274 3.255707 3.478647 4.276727 1.983343 27 H 3.836798 4.062371 3.211538 3.689728 3.120511 28 H 4.430128 5.571990 5.165837 3.152680 5.978106 29 H 4.467864 5.205644 5.608786 3.178035 5.629278 30 H 3.994081 4.790690 4.777947 2.546914 4.839388 31 H 4.593481 3.990729 3.759411 5.589044 3.387984 32 H 3.571040 2.797704 3.139969 4.819934 2.800084 33 H 5.531302 4.391571 6.828912 5.835490 4.894953 34 H 4.320018 2.818558 4.782893 5.109980 2.454438 35 H 5.382694 4.172647 5.185725 6.409947 3.667631 6 7 8 9 10 6 O 0.000000 7 C 4.168226 0.000000 8 O 4.281518 2.373377 0.000000 9 C 3.569510 4.491604 4.684832 0.000000 10 C 3.519235 1.546869 3.070050 5.019784 0.000000 11 P 1.605405 5.126812 5.396459 5.089319 4.045039 12 O 4.613199 1.433354 3.569834 4.164260 2.445112 13 C 4.652594 5.382913 6.000215 1.522369 5.931998 14 O 3.807593 5.174974 4.799396 1.222984 5.688035 15 C 4.118077 2.611164 3.165997 6.179246 1.532150 16 O 2.472698 6.407284 6.204266 5.688844 5.445479 17 O 2.490521 4.835389 4.904868 5.967848 3.569286 18 O 2.618150 5.653286 6.433904 5.579890 4.487450 19 O 4.234660 3.808165 4.473308 6.904579 2.380816 20 H 2.769091 3.517630 2.651883 2.467376 3.927221 21 H 2.037900 3.149421 2.643525 4.403183 2.555071 22 H 4.580346 2.141259 2.084786 3.476609 3.476387 23 H 3.433083 2.877270 4.053747 2.081826 3.421586 24 H 5.153227 1.099153 2.482537 5.439374 2.189656 25 H 4.466405 3.234397 0.970245 4.590822 3.932351 26 H 4.210453 2.162010 4.086226 5.648080 1.099869 27 H 5.049271 1.964853 4.304773 4.924897 2.523639 28 H 5.598933 5.884344 6.371231 2.145357 6.647317 29 H 4.806859 6.248958 6.787501 2.138920 6.615583 30 H 4.773592 5.086493 6.133605 2.201835 5.588098 31 H 5.177362 2.827856 3.447727 6.918920 2.160691 32 H 3.923638 2.920658 2.579093 6.019018 2.187889 33 H 3.131334 7.146628 7.102539 6.131996 6.151501 34 H 2.932722 4.422928 4.857359 6.194614 2.996959 35 H 4.844676 4.536167 4.839659 7.650300 3.223563 11 12 13 14 15 11 P 0.000000 12 O 5.635311 0.000000 13 C 6.006844 4.671832 0.000000 14 O 5.344358 5.099327 2.408419 0.000000 15 C 4.318600 3.820783 7.257589 6.643622 0.000000 16 O 1.589227 6.989515 6.668030 5.627789 5.533610 17 O 1.581201 5.673591 7.051000 6.188851 3.286778 18 O 1.481186 5.873991 6.168060 6.059695 4.979952 19 O 3.888219 4.798655 7.908488 7.386442 1.431036 20 H 4.306440 4.035446 3.973940 2.303977 4.581082 21 H 2.814794 4.171822 5.725038 4.544216 2.599413 22 H 5.970851 2.439780 4.493872 3.898859 4.348257 23 H 4.749217 2.230450 2.581751 3.179984 4.826508 24 H 6.031307 2.090284 6.325311 6.055260 2.749530 25 H 5.681405 4.287363 5.988834 4.464464 4.007937 26 H 4.507657 2.569221 6.342916 6.457848 2.105127 27 H 5.851818 0.969475 5.281851 5.926722 3.882586 28 H 7.020973 5.120897 1.096076 2.744359 7.964575 29 H 6.027713 5.598828 1.093590 2.697367 7.896972 30 H 6.001090 4.159907 1.093830 3.312404 7.019728 31 H 5.413366 4.025047 7.954815 7.413608 1.101647 32 H 4.254722 4.274317 7.258343 6.287532 1.092961 33 H 2.121485 7.605243 6.944643 6.105393 6.324184 34 H 2.148230 5.241729 7.198798 6.573080 2.675654 35 H 4.382299 5.639946 8.733260 8.030120 1.953163 16 17 18 19 20 16 O 0.000000 17 O 2.461850 0.000000 18 O 2.597723 2.610668 0.000000 19 O 5.110678 2.671981 4.346133 0.000000 20 H 4.817512 4.604066 5.342315 5.454623 0.000000 21 H 3.639678 2.372805 4.010518 3.143740 2.501943 22 H 6.925002 5.956731 6.713021 5.609053 2.586475 23 H 5.863648 5.355814 5.001651 5.575799 2.926484 24 H 7.286603 5.526658 6.592745 4.070827 4.302872 25 H 6.271773 5.290674 6.830722 5.233925 2.396920 26 H 6.023384 4.087633 4.612597 2.528028 4.900120 27 H 7.312233 5.841150 5.892591 4.685283 4.882099 28 H 7.640095 7.995207 7.246028 8.736796 4.471402 29 H 6.507153 7.247984 6.101719 8.409122 4.524873 30 H 6.876948 7.012545 5.956065 7.617945 4.427470 31 H 6.626545 4.341697 6.007243 2.100634 5.327199 32 H 5.226187 3.152519 5.205151 2.079089 4.077013 33 H 0.971803 3.188090 2.587748 5.791891 5.578484 34 H 3.333748 0.971611 2.748418 1.833964 4.913460 35 H 5.395209 2.947955 4.955209 0.968593 5.995647 21 22 23 24 25 21 H 0.000000 22 H 3.749030 0.000000 23 H 3.885016 2.716043 0.000000 24 H 3.852404 2.533006 3.879317 0.000000 25 H 2.962956 2.354872 4.397455 3.395805 0.000000 26 H 3.557198 4.238333 3.821726 2.626080 4.979308 27 H 4.671629 3.385174 2.877831 2.419999 5.102828 28 H 6.477915 4.679557 3.263434 6.721246 6.278884 29 H 6.177968 5.455011 3.424337 7.242080 6.727959 30 H 5.829237 4.548863 2.252981 6.028261 6.290378 31 H 3.581933 4.613345 5.443210 2.529985 4.348249 32 H 2.050504 4.177641 4.991271 3.063608 3.274649 33 H 4.537279 7.687237 6.361895 8.066742 7.179853 34 H 2.588423 5.851490 5.253040 5.047951 5.404488 35 H 3.584807 6.233592 6.433894 4.662115 5.538249 26 27 28 29 30 26 H 0.000000 27 H 2.217949 0.000000 28 H 7.079132 5.783038 0.000000 29 H 7.016108 6.153349 1.762098 0.000000 30 H 5.822089 4.616802 1.784705 1.782543 0.000000 31 H 2.446991 3.988651 8.578949 8.680347 7.665730 32 H 3.042371 4.552521 7.926295 7.872770 7.184448 33 H 6.622976 7.873582 7.948918 6.648831 7.126503 34 H 3.337628 5.274708 8.138492 7.487398 7.023243 35 H 3.435999 5.559773 9.548507 9.218995 8.501398 31 32 33 34 35 31 H 0.000000 32 H 1.768947 0.000000 33 H 7.418364 6.106269 0.000000 34 H 3.682501 2.842181 3.965618 0.000000 35 H 2.376455 2.272771 6.099935 2.269895 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330381 0.103033 0.721554 2 6 0 0.169239 -0.044186 0.447780 3 6 0 -1.623728 1.630744 0.783967 4 7 0 -2.138937 -0.562144 -0.278037 5 8 0 0.514253 0.586871 -0.776945 6 8 0 0.571183 -1.374075 0.289285 7 6 0 -1.028455 2.411611 -0.406307 8 8 0 -1.061076 2.214835 1.958674 9 6 0 -2.982566 -1.606996 0.048403 10 6 0 0.428640 1.995294 -0.716724 11 15 0 2.104240 -1.635852 -0.108874 12 8 0 -1.880924 2.092682 -1.513594 13 6 0 -3.794660 -2.150872 -1.118777 14 8 0 -3.064926 -2.075262 1.175183 15 6 0 1.510813 2.633298 0.160394 16 8 0 2.517403 -2.751088 0.945254 17 8 0 2.838288 -0.358072 0.464405 18 8 0 2.357249 -1.974435 -1.528473 19 8 0 2.772614 2.187130 -0.346220 20 1 0 -1.603809 -0.365352 1.674839 21 1 0 0.739237 0.408833 1.261927 22 1 0 -2.711625 1.785265 0.759720 23 1 0 -2.256455 -0.077862 -1.163420 24 1 0 -1.082055 3.484684 -0.174407 25 1 0 -1.435431 1.775889 2.738777 26 1 0 0.668645 2.312642 -1.742102 27 1 0 -1.468841 2.436409 -2.321011 28 1 0 -4.861206 -2.026037 -0.899054 29 1 0 -3.606194 -3.224705 -1.204228 30 1 0 -3.565936 -1.669192 -2.073834 31 1 0 1.420403 3.729862 0.105629 32 1 0 1.403363 2.348113 1.210008 33 1 0 2.819115 -3.546088 0.474780 34 1 0 2.885567 0.363836 -0.184162 35 1 0 3.458236 2.516239 0.253599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3993459 0.3123783 0.2137732 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1918.5390869318 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65450375 A.U. after 12 cycles Convg = 0.8666D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030142796 RMS 0.004938642 Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.94D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00182 0.00359 0.00534 0.00829 0.01231 Eigenvalues --- 0.01315 0.01364 0.01479 0.01517 0.01609 Eigenvalues --- 0.02120 0.02223 0.02763 0.03152 0.03309 Eigenvalues --- 0.03670 0.04347 0.04564 0.04864 0.05013 Eigenvalues --- 0.05162 0.05365 0.05558 0.05590 0.05728 Eigenvalues --- 0.05921 0.06035 0.06564 0.06776 0.07187 Eigenvalues --- 0.07379 0.07434 0.07523 0.08090 0.09913 Eigenvalues --- 0.10603 0.11179 0.11398 0.13520 0.14083 Eigenvalues --- 0.14435 0.15206 0.15616 0.15776 0.15969 Eigenvalues --- 0.15999 0.16018 0.16032 0.16063 0.16105 Eigenvalues --- 0.16513 0.16989 0.17716 0.18725 0.19813 Eigenvalues --- 0.20478 0.21839 0.21953 0.22164 0.22736 Eigenvalues --- 0.24365 0.25188 0.25222 0.26143 0.26387 Eigenvalues --- 0.27152 0.27500 0.28783 0.34088 0.34175 Eigenvalues --- 0.34270 0.34411 0.34483 0.34505 0.34610 Eigenvalues --- 0.34653 0.34720 0.35192 0.38051 0.38609 Eigenvalues --- 0.40125 0.41160 0.41819 0.42022 0.45126 Eigenvalues --- 0.51145 0.51229 0.51470 0.52159 0.61315 Eigenvalues --- 0.62438 0.66486 0.75571 0.79492 0.91953 Eigenvalues --- 0.93352 0.99361 1.01140 1.240781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.800 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.95239 0.04761 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.07041292 RMS(Int)= 0.00187074 Iteration 2 RMS(Cart)= 0.00260093 RMS(Int)= 0.00005584 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00005538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005538 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89411 -0.00139 -0.00012 0.00219 0.00206 2.89617 R2 2.94206 0.00086 0.00003 -0.00199 -0.00196 2.94010 R3 2.73548 -0.00072 0.00002 -0.00112 -0.00110 2.73438 R4 2.07259 -0.00078 -0.00002 -0.00055 -0.00056 2.07203 R5 2.68396 0.01071 0.00011 0.00961 0.00969 2.69365 R6 2.64243 0.01137 0.00014 -0.00078 -0.00064 2.64179 R7 2.06401 0.00075 0.00003 -0.00097 -0.00094 2.06307 R8 2.91585 -0.00178 0.00000 -0.00369 -0.00366 2.91220 R9 2.69753 -0.00072 -0.00003 -0.00026 -0.00030 2.69723 R10 2.07697 -0.00049 0.00001 0.00029 0.00030 2.07726 R11 2.61164 -0.00836 -0.00003 0.00184 0.00181 2.61345 R12 1.91995 -0.00368 0.00001 -0.00052 -0.00051 1.91944 R13 2.66887 0.01050 0.00005 0.00443 0.00448 2.67335 R14 3.03377 0.02483 0.00015 0.00171 0.00187 3.03564 R15 2.92316 -0.00279 0.00008 -0.00264 -0.00255 2.92061 R16 2.70865 -0.00187 0.00010 0.00023 0.00032 2.70897 R17 2.07710 0.00008 0.00001 -0.00059 -0.00058 2.07651 R18 1.83350 -0.00047 -0.00001 -0.00006 -0.00007 1.83342 R19 2.87686 -0.00095 -0.00003 0.00007 0.00003 2.87689 R20 2.31111 0.00086 0.00001 -0.00130 -0.00129 2.30982 R21 2.89534 0.00066 -0.00003 0.00105 0.00102 2.89636 R22 2.07845 -0.00010 0.00000 0.00058 0.00058 2.07903 R23 3.00320 0.01617 0.00034 -0.00488 -0.00454 2.99866 R24 2.98804 0.01851 0.00015 -0.00504 -0.00489 2.98315 R25 2.79904 -0.00352 -0.00002 0.00086 0.00084 2.79987 R26 1.83204 0.00056 -0.00001 0.00039 0.00038 1.83242 R27 2.07128 -0.00059 0.00002 -0.00003 -0.00001 2.07127 R28 2.06659 0.00016 -0.00001 -0.00008 -0.00009 2.06650 R29 2.06704 -0.00009 -0.00000 -0.00024 -0.00024 2.06680 R30 2.70427 0.00194 -0.00002 0.00282 0.00280 2.70707 R31 2.08181 -0.00159 0.00001 -0.00131 -0.00130 2.08051 R32 2.06540 0.00106 0.00002 -0.00056 -0.00055 2.06485 R33 1.83644 -0.00145 -0.00003 -0.00038 -0.00042 1.83603 R34 1.83608 0.01215 -0.00003 0.00170 0.00167 1.83775 R35 1.83038 0.00137 -0.00000 0.00047 0.00047 1.83084 A1 1.86084 0.00521 -0.00019 0.00557 0.00524 1.86608 A2 1.95987 0.00013 0.00014 0.00325 0.00340 1.96326 A3 1.93739 -0.00392 -0.00013 -0.00213 -0.00220 1.93519 A4 1.95341 -0.00325 0.00035 -0.00190 -0.00153 1.95189 A5 1.91478 -0.00095 -0.00005 0.00149 0.00149 1.91627 A6 1.83869 0.00247 -0.00013 -0.00645 -0.00661 1.83208 A7 1.92762 -0.00719 -0.00034 0.00333 0.00272 1.93034 A8 1.97485 -0.01129 0.00003 -0.01460 -0.01449 1.96036 A9 1.91546 -0.00072 -0.00027 -0.00041 -0.00063 1.91483 A10 1.82865 0.01387 0.00021 0.00748 0.00782 1.83647 A11 1.90891 0.00253 0.00034 -0.00074 -0.00034 1.90856 A12 1.90599 0.00373 0.00007 0.00553 0.00552 1.91151 A13 1.97466 -0.00044 0.00007 -0.00479 -0.00486 1.96980 A14 1.93932 0.00128 -0.00005 0.00418 0.00417 1.94349 A15 1.90030 -0.00127 0.00001 0.00061 0.00065 1.90095 A16 1.85009 0.00021 -0.00014 -0.00134 -0.00146 1.84863 A17 1.86889 -0.00070 -0.00004 -0.00012 -0.00009 1.86880 A18 1.92920 0.00092 0.00016 0.00133 0.00145 1.93065 A19 2.12383 -0.00225 -0.00028 0.00190 0.00165 2.12548 A20 2.03459 0.00111 -0.00007 -0.00269 -0.00273 2.03186 A21 2.08932 0.00129 -0.00022 0.00099 0.00080 2.09012 A22 1.97317 0.00537 0.00015 0.01804 0.01791 1.99107 A23 2.04619 0.03014 -0.00008 0.01548 0.01540 2.06159 A24 1.96275 0.00295 0.00028 -0.00342 -0.00337 1.95939 A25 1.82748 -0.00256 -0.00005 0.00244 0.00248 1.82996 A26 1.88862 0.00059 -0.00008 0.00197 0.00195 1.89057 A27 1.92337 0.00020 0.00004 -0.00092 -0.00082 1.92255 A28 1.92946 -0.00173 -0.00011 0.00155 0.00150 1.93096 A29 1.92966 0.00056 -0.00008 -0.00161 -0.00173 1.92793 A30 1.90124 -0.00323 -0.00011 0.00023 0.00012 1.90135 A31 1.99833 0.00233 -0.00000 -0.00120 -0.00121 1.99712 A32 2.15102 -0.00275 0.00005 0.00095 0.00099 2.15200 A33 2.13372 0.00043 -0.00004 0.00034 0.00029 2.13402 A34 1.91140 -0.00362 0.00010 0.00125 0.00121 1.91260 A35 1.97889 0.00529 -0.00000 0.01388 0.01396 1.99285 A36 1.80777 0.00146 0.00011 0.00187 0.00203 1.80980 A37 2.02458 -0.00227 0.00010 -0.00317 -0.00315 2.02142 A38 1.89123 0.00039 -0.00020 -0.00658 -0.00676 1.88446 A39 1.83323 -0.00083 -0.00014 -0.00830 -0.00852 1.82471 A40 1.77030 -0.00327 0.00015 -0.00319 -0.00307 1.76723 A41 1.79428 0.01113 -0.00001 0.01875 0.01873 1.81301 A42 2.02427 -0.00255 -0.00013 -0.00588 -0.00605 2.01822 A43 1.77819 -0.00691 -0.00017 -0.00049 -0.00066 1.77753 A44 2.01628 -0.00246 -0.00020 -0.00445 -0.00469 2.01160 A45 2.04082 0.00391 0.00035 -0.00246 -0.00212 2.03871 A46 1.88777 0.00103 0.00004 0.00122 0.00126 1.88903 A47 1.90148 0.00030 -0.00004 0.00204 0.00200 1.90347 A48 1.89524 -0.00039 0.00003 -0.00202 -0.00199 1.89325 A49 1.98292 0.00005 0.00004 -0.00086 -0.00083 1.98209 A50 1.87045 0.00026 -0.00002 0.00035 0.00033 1.87078 A51 1.90535 -0.00000 -0.00000 0.00095 0.00095 1.90630 A52 1.90513 -0.00019 -0.00001 -0.00040 -0.00041 1.90472 A53 1.86532 -0.00048 -0.00005 0.00091 0.00085 1.86617 A54 1.90505 -0.00126 -0.00020 0.00061 0.00039 1.90544 A55 1.95161 0.00069 0.00009 0.00453 0.00461 1.95622 A56 1.94454 -0.00229 -0.00007 -0.01062 -0.01069 1.93385 A57 1.92337 0.00303 0.00018 0.00431 0.00447 1.92784 A58 1.87486 0.00023 0.00005 0.00008 0.00013 1.87499 A59 1.91099 0.00084 -0.00029 -0.00231 -0.00260 1.90839 A60 1.96167 0.00690 0.00003 0.00043 0.00045 1.96213 A61 1.87441 0.00234 0.00006 0.00058 0.00064 1.87505 D1 -1.03867 0.00295 -0.00080 0.01918 0.01843 -1.02024 D2 -3.08226 -0.00250 -0.00085 0.01682 0.01601 -3.06626 D3 1.06726 0.00105 -0.00076 0.02012 0.01933 1.08659 D4 1.10667 0.00253 -0.00040 0.02262 0.02225 1.12892 D5 -0.93692 -0.00293 -0.00046 0.02026 0.01983 -0.91709 D6 -3.07059 0.00062 -0.00036 0.02356 0.02316 -3.04743 D7 -3.12338 0.00313 -0.00056 0.01518 0.01466 -3.10872 D8 1.11622 -0.00233 -0.00061 0.01282 0.01224 1.12846 D9 -1.01745 0.00122 -0.00052 0.01612 0.01556 -1.00189 D10 0.85323 0.00365 0.00028 0.02061 0.02080 0.87403 D11 -1.22553 0.00277 0.00045 0.02263 0.02305 -1.20248 D12 2.92890 0.00165 0.00028 0.01787 0.01809 2.94699 D13 -1.29614 0.00199 0.00002 0.01399 0.01397 -1.28217 D14 2.90829 0.00111 0.00019 0.01601 0.01622 2.92450 D15 0.77953 -0.00002 0.00001 0.01125 0.01126 0.79078 D16 2.95254 0.00150 -0.00001 0.02216 0.02211 2.97465 D17 0.87379 0.00062 0.00016 0.02419 0.02435 0.89814 D18 -1.25497 -0.00051 -0.00001 0.01943 0.01939 -1.23558 D19 2.05718 -0.00221 -0.00081 -0.08271 -0.08345 1.97372 D20 -1.36835 -0.00134 -0.00269 -0.08182 -0.08444 -1.45278 D21 -2.13372 0.00230 -0.00070 -0.07461 -0.07539 -2.20911 D22 0.72395 0.00316 -0.00258 -0.07372 -0.07637 0.64758 D23 -0.05376 0.00091 -0.00065 -0.07780 -0.07844 -0.13220 D24 2.80391 0.00178 -0.00252 -0.07691 -0.07943 2.72448 D25 1.21587 -0.00427 0.00049 -0.04097 -0.04052 1.17534 D26 -2.93528 -0.01333 0.00046 -0.05213 -0.05168 -2.98696 D27 -0.89397 -0.00046 0.00082 -0.04210 -0.04124 -0.93521 D28 3.06513 0.00512 -0.00039 0.01291 0.01241 3.07754 D29 0.96421 0.01116 -0.00013 0.01211 0.01213 0.97634 D30 -1.07910 -0.00084 -0.00068 0.00641 0.00569 -1.07341 D31 -0.78734 -0.00193 0.00073 -0.03262 -0.03188 -0.81922 D32 1.30106 -0.00169 0.00090 -0.03404 -0.03313 1.26793 D33 -2.92363 -0.00208 0.00075 -0.03372 -0.03293 -2.95656 D34 1.34218 -0.00045 0.00062 -0.03122 -0.03062 1.31156 D35 -2.85261 -0.00021 0.00079 -0.03265 -0.03187 -2.88448 D36 -0.79411 -0.00060 0.00064 -0.03233 -0.03168 -0.82579 D37 -2.88107 0.00038 0.00071 -0.03042 -0.02971 -2.91078 D38 -0.79267 0.00062 0.00088 -0.03184 -0.03097 -0.82364 D39 1.26583 0.00023 0.00073 -0.03152 -0.03077 1.23505 D40 -1.02787 0.00010 -0.00007 0.01242 0.01227 -1.01559 D41 3.10337 -0.00027 -0.00004 0.01666 0.01670 3.12007 D42 1.08399 -0.00003 0.00002 0.01688 0.01689 1.10088 D43 3.10290 -0.00018 -0.00046 -0.00119 -0.00165 3.10124 D44 -0.05456 0.00017 -0.00049 0.00497 0.00447 -0.05009 D45 0.25392 -0.00102 0.00144 -0.00153 -0.00009 0.25383 D46 -2.90354 -0.00066 0.00141 0.00462 0.00604 -2.89751 D47 -1.07434 0.00142 0.00063 0.02145 0.02221 -1.05213 D48 1.21718 -0.00043 0.00086 0.02999 0.03098 1.24817 D49 -3.08893 0.00181 0.00076 0.02751 0.02842 -3.06052 D50 2.29326 0.00681 -0.00150 -0.04620 -0.04771 2.24554 D51 0.45800 0.01208 -0.00136 -0.04983 -0.05119 0.40681 D52 -1.79106 -0.00029 -0.00172 -0.05777 -0.05947 -1.85054 D53 0.84830 -0.00160 -0.00125 0.01076 0.00951 0.85781 D54 -1.41871 -0.00372 -0.00144 -0.00724 -0.00864 -1.42734 D55 2.80894 -0.00150 -0.00118 0.01016 0.00900 2.81793 D56 -1.18345 -0.00036 -0.00139 0.01042 0.00903 -1.17442 D57 2.83273 -0.00248 -0.00158 -0.00758 -0.00912 2.82361 D58 0.77719 -0.00026 -0.00132 0.00982 0.00851 0.78570 D59 2.96136 -0.00004 -0.00124 0.01203 0.01076 2.97212 D60 0.69435 -0.00216 -0.00143 -0.00597 -0.00739 0.68696 D61 -1.36119 0.00006 -0.00117 0.01144 0.01024 -1.35095 D62 -2.97767 -0.00078 0.00036 0.02088 0.02133 -2.95634 D63 -0.86306 0.00133 0.00068 0.01776 0.01835 -0.84472 D64 1.27520 -0.00033 0.00052 0.01800 0.01852 1.29372 D65 -2.08137 0.00009 0.00007 0.00065 0.00072 -2.08066 D66 2.17013 -0.00016 0.00010 0.00024 0.00033 2.17047 D67 0.04678 0.00033 0.00006 0.00278 0.00283 0.04961 D68 1.07591 -0.00023 0.00009 -0.00544 -0.00534 1.07056 D69 -0.95577 -0.00048 0.00012 -0.00585 -0.00573 -0.96150 D70 -3.07912 0.00001 0.00008 -0.00331 -0.00323 -3.08235 D71 0.97257 0.00545 0.00068 0.08712 0.08784 1.06041 D72 3.07766 0.00173 0.00046 0.07529 0.07577 -3.12975 D73 -1.13358 0.00163 0.00044 0.07857 0.07904 -1.05454 D74 -3.07642 0.00315 0.00093 0.09926 0.10013 -2.97629 D75 -0.97133 -0.00057 0.00070 0.08743 0.08807 -0.88327 D76 1.10061 -0.00067 0.00069 0.09071 0.09133 1.19195 D77 -0.98908 0.00171 0.00064 0.08320 0.08388 -0.90520 D78 1.11601 -0.00201 0.00041 0.07137 0.07181 1.18783 D79 -3.09523 -0.00211 0.00040 0.07465 0.07508 -3.02015 D80 2.12188 -0.00495 0.00097 0.08404 0.08503 2.20690 D81 -2.31337 0.00405 0.00096 0.10285 0.10380 -2.20957 D82 -0.08226 0.00217 0.00115 0.09649 0.09763 0.01537 D83 -1.57792 -0.00148 0.00068 0.16422 0.16489 -1.41304 D84 2.87609 0.00092 0.00058 0.16254 0.16311 3.03920 D85 0.66081 0.00707 0.00075 0.17028 0.17103 0.83184 D86 -3.04807 -0.00183 0.00035 -0.01640 -0.01605 -3.06412 D87 1.15542 0.00129 0.00067 -0.01169 -0.01104 1.14439 D88 -0.92400 0.00048 0.00053 -0.00781 -0.00727 -0.93127 Item Value Threshold Converged? Maximum Force 0.030143 0.002500 NO RMS Force 0.004939 0.001667 NO Maximum Displacement 0.375693 0.010000 NO RMS Displacement 0.070421 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532588 0.000000 3 C 1.555835 2.481382 0.000000 4 N 1.446969 2.477675 2.487764 0.000000 5 O 2.432677 1.425418 2.846480 2.955909 0.000000 6 O 2.435273 1.397975 3.749504 2.864498 2.243335 7 C 2.580406 2.873472 1.541067 3.159984 2.419849 8 O 2.464759 2.978536 1.427315 3.726926 3.527195 9 C 2.472700 3.509822 3.616044 1.382980 4.203095 10 C 2.959680 2.382991 2.562878 3.653954 1.414675 11 P 3.939338 2.579094 5.055315 4.370453 2.848499 12 O 3.017431 3.539233 2.358423 2.896219 2.919042 13 C 3.813122 4.737442 4.773223 2.443688 5.124516 14 O 2.824407 3.830983 4.045905 2.294090 4.837675 15 C 3.870276 3.062780 3.346309 4.891926 2.475242 16 O 4.764651 3.601430 6.012133 5.255539 4.270625 17 O 4.236745 2.718179 4.952295 5.052815 2.810796 18 O 4.809630 3.558178 5.892962 4.875311 3.326182 19 O 4.815897 3.655970 4.605174 5.713357 2.865738 20 H 1.096469 2.179184 2.185927 2.028706 3.382643 21 H 2.160877 1.091729 2.717900 3.406312 2.062781 22 H 2.176658 3.432817 1.099241 2.631570 3.780704 23 H 2.105511 2.950384 2.637396 1.015725 2.945352 24 H 3.505433 3.816793 2.155689 4.163156 3.365916 25 H 2.621105 3.317398 1.969125 3.886364 4.162034 26 H 3.864574 3.271364 3.471945 4.273914 1.987107 27 H 3.806132 4.040280 3.210734 3.639283 3.101286 28 H 4.431545 5.557982 5.200261 3.153665 6.002947 29 H 4.467401 5.171105 5.620415 3.176966 5.605430 30 H 3.991665 4.794430 4.771235 2.545137 4.868522 31 H 4.569280 4.016045 3.698350 5.564615 3.398571 32 H 3.612316 2.834332 3.178726 4.856060 2.786767 33 H 5.537195 4.402556 6.839578 5.850524 4.934789 34 H 4.247697 2.743857 4.730776 5.030413 2.365969 35 H 5.483059 4.314853 5.221733 6.501507 3.727071 6 7 8 9 10 6 O 0.000000 7 C 4.167358 0.000000 8 O 4.281428 2.370378 0.000000 9 C 3.483051 4.495536 4.719383 0.000000 10 C 3.542032 1.545521 3.043703 5.017712 0.000000 11 P 1.606392 5.164902 5.413231 4.994360 4.111253 12 O 4.573790 1.433526 3.573848 4.146617 2.443429 13 C 4.587902 5.375549 6.022513 1.522386 5.931503 14 O 3.675155 5.195157 4.861728 1.222303 5.680830 15 C 4.195000 2.607901 3.136568 6.196660 1.532690 16 O 2.468505 6.414564 6.182131 5.564809 5.484986 17 O 2.507784 4.903443 4.964117 5.921272 3.641501 18 O 2.614418 5.728231 6.475558 5.473780 4.601628 19 O 4.424793 3.801874 4.480885 6.981436 2.383171 20 H 2.758853 3.514262 2.666390 2.465757 3.932361 21 H 2.041127 3.186247 2.647708 4.371408 2.596153 22 H 4.572394 2.139620 2.085795 3.530536 3.474994 23 H 3.461683 2.845347 4.029323 2.082942 3.445086 24 H 5.165683 1.098844 2.493951 5.447393 2.189323 25 H 4.451931 3.231785 0.970206 4.634669 3.904020 26 H 4.227563 2.155993 4.061573 5.637174 1.100176 27 H 4.998161 1.965996 4.306524 4.889564 2.515796 28 H 5.526381 5.909166 6.410042 2.146836 6.672435 29 H 4.721453 6.222357 6.810333 2.137437 6.587242 30 H 4.750150 5.059383 6.131738 2.201178 5.589423 31 H 5.232127 2.787868 3.355577 6.896817 2.160944 32 H 3.972091 2.960636 2.599942 6.051864 2.191418 33 H 3.158582 7.178326 7.099311 6.054735 6.208539 34 H 2.872483 4.394605 4.806231 6.065535 2.981638 35 H 5.051879 4.532697 4.853647 7.738977 3.226661 11 12 13 14 15 11 P 0.000000 12 O 5.633773 0.000000 13 C 5.931124 4.641304 0.000000 14 O 5.185760 5.100110 2.408051 0.000000 15 C 4.448610 3.817006 7.273246 6.659145 0.000000 16 O 1.586823 6.961603 6.572446 5.420625 5.639491 17 O 1.578613 5.700306 7.011286 6.098884 3.439192 18 O 1.481628 5.906953 6.074889 5.882984 5.150409 19 O 4.152334 4.782133 7.979836 7.461707 1.432519 20 H 4.297744 4.011052 3.968974 2.310770 4.613695 21 H 2.832822 4.184625 5.705532 4.484410 2.685875 22 H 5.985167 2.454274 4.528975 3.986818 4.338629 23 H 4.805424 2.164150 2.581877 3.180213 4.856352 24 H 6.088684 2.088972 6.313427 6.091215 2.743851 25 H 5.672911 4.293381 6.021748 4.541384 3.976300 26 H 4.575715 2.564034 6.333230 6.440765 2.099209 27 H 5.841035 0.969676 5.233609 5.905866 3.873782 28 H 6.939426 5.137566 1.096070 2.744101 7.997927 29 H 5.908951 5.540313 1.093545 2.697234 7.893181 30 H 5.983150 4.103697 1.093702 3.311416 7.033998 31 H 5.547311 4.000006 7.931259 7.393325 1.100959 32 H 4.322098 4.304818 7.289313 6.318592 1.092672 33 H 2.117376 7.609429 6.900347 5.936941 6.431047 34 H 2.146828 5.181981 7.082791 6.408474 2.755666 35 H 4.666408 5.626044 8.814722 8.121654 1.955077 16 17 18 19 20 16 O 0.000000 17 O 2.457311 0.000000 18 O 2.592195 2.607114 0.000000 19 O 5.372936 2.946269 4.635867 0.000000 20 H 4.770454 4.640992 5.339165 5.567471 0.000000 21 H 3.613779 2.431087 4.053281 3.313202 2.494547 22 H 6.897547 6.010561 6.754122 5.629582 2.579588 23 H 5.894048 5.420939 5.084996 5.664706 2.910841 24 H 7.313555 5.623629 6.686253 4.038580 4.307228 25 H 6.218472 5.326135 6.843949 5.250371 2.406928 26 H 6.072678 4.148812 4.739308 2.482952 4.900821 27 H 7.281203 5.852829 5.919491 4.638790 4.853173 28 H 7.518135 7.961588 7.153917 8.819782 4.452044 29 H 6.384389 7.165197 5.939102 8.463639 4.535911 30 H 6.848799 7.009924 5.936086 7.686639 4.419170 31 H 6.731487 4.510951 6.199706 2.093897 5.304655 32 H 5.266791 3.243028 5.301088 2.083310 4.128609 33 H 0.971584 3.146604 2.575856 6.042223 5.568339 34 H 3.342831 0.972495 2.794336 2.083336 4.846171 35 H 5.695983 3.254512 5.255825 0.968841 6.123518 21 22 23 24 25 21 H 0.000000 22 H 3.759370 0.000000 23 H 3.916135 2.671135 0.000000 24 H 3.908556 2.520073 3.828980 0.000000 25 H 2.936128 2.362101 4.374462 3.407645 0.000000 26 H 3.595579 4.236859 3.844304 2.616551 4.953501 27 H 4.680320 3.399872 2.820686 2.426583 5.105781 28 H 6.459503 4.737496 3.263982 6.743575 6.322584 29 H 6.142140 5.491916 3.423913 7.214787 6.769469 30 H 5.830219 4.547661 2.251878 5.985831 6.297878 31 H 3.638751 4.537777 5.423172 2.477654 4.253768 32 H 2.115020 4.214261 5.034083 3.122507 3.281860 33 H 4.525395 7.695334 6.444642 8.112304 7.148183 34 H 2.545462 5.799343 5.225901 5.053010 5.331912 35 H 3.765091 6.255391 6.523894 4.632865 5.562338 26 27 28 29 30 26 H 0.000000 27 H 2.204931 0.000000 28 H 7.102274 5.789094 0.000000 29 H 6.969920 6.065972 1.762271 0.000000 30 H 5.815756 4.546783 1.785197 1.782140 0.000000 31 H 2.469712 3.982365 8.572097 8.642104 7.638978 32 H 3.037675 4.572860 7.975384 7.884294 7.213193 33 H 6.690364 7.870843 7.875236 6.573691 7.156749 34 H 3.335283 5.212108 8.032687 7.333606 6.942778 35 H 3.396817 5.517262 9.639039 9.288779 8.576840 31 32 33 34 35 31 H 0.000000 32 H 1.768242 0.000000 33 H 7.529658 6.142325 0.000000 34 H 3.801563 2.838081 3.963647 0.000000 35 H 2.365298 2.280907 6.379674 2.544642 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324808 0.138479 0.732873 2 6 0 0.172678 -0.039154 0.459360 3 6 0 -1.593231 1.669234 0.806104 4 7 0 -2.150054 -0.505430 -0.266162 5 8 0 0.542092 0.614026 -0.752542 6 8 0 0.523418 -1.379852 0.275394 7 6 0 -1.007325 2.437915 -0.394201 8 8 0 -0.998654 2.246122 1.968389 9 6 0 -2.944832 -1.595580 0.038030 10 6 0 0.450397 2.024714 -0.699074 11 15 0 2.045838 -1.718216 -0.109628 12 8 0 -1.857654 2.099596 -1.497594 13 6 0 -3.784944 -2.106112 -1.124394 14 8 0 -2.970597 -2.120167 1.141738 15 6 0 1.527582 2.691653 0.163482 16 8 0 2.402057 -2.820180 0.975172 17 8 0 2.856117 -0.470355 0.417922 18 8 0 2.277219 -2.118760 -1.517196 19 8 0 2.793576 2.354728 -0.416044 20 1 0 -1.607569 -0.333866 1.681125 21 1 0 0.750147 0.378858 1.286202 22 1 0 -2.678906 1.841316 0.800730 23 1 0 -2.319211 0.019374 -1.119194 24 1 0 -1.067840 3.513645 -0.178328 25 1 0 -1.354011 1.804776 2.755939 26 1 0 0.684776 2.340082 -1.726691 27 1 0 -1.439572 2.419315 -2.312002 28 1 0 -4.845866 -2.030556 -0.859618 29 1 0 -3.563566 -3.166734 -1.272420 30 1 0 -3.608321 -1.568989 -2.060603 31 1 0 1.372333 3.781592 0.157133 32 1 0 1.483720 2.360881 1.203962 33 1 0 2.742806 -3.612966 0.528681 34 1 0 2.817651 0.283231 -0.195573 35 1 0 3.482541 2.713128 0.163207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3844487 0.3197166 0.2125148 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1912.6331252279 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65533787 A.U. after 12 cycles Convg = 0.6072D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026031191 RMS 0.003592979 Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.66D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00287 0.00360 0.00530 0.00844 0.01217 Eigenvalues --- 0.01313 0.01364 0.01496 0.01534 0.01652 Eigenvalues --- 0.02118 0.02227 0.02744 0.03133 0.03339 Eigenvalues --- 0.03767 0.04420 0.04637 0.04863 0.05003 Eigenvalues --- 0.05203 0.05356 0.05590 0.05672 0.05755 Eigenvalues --- 0.05992 0.06315 0.06732 0.06792 0.07276 Eigenvalues --- 0.07351 0.07427 0.07783 0.08089 0.09886 Eigenvalues --- 0.10561 0.11296 0.11495 0.13559 0.14179 Eigenvalues --- 0.14454 0.14928 0.15611 0.15775 0.15962 Eigenvalues --- 0.15999 0.16019 0.16037 0.16055 0.16115 Eigenvalues --- 0.16504 0.17009 0.17566 0.18648 0.20339 Eigenvalues --- 0.21165 0.21654 0.21907 0.22533 0.24024 Eigenvalues --- 0.24659 0.25215 0.25312 0.26090 0.26411 Eigenvalues --- 0.27209 0.27892 0.28829 0.34103 0.34175 Eigenvalues --- 0.34269 0.34409 0.34475 0.34505 0.34608 Eigenvalues --- 0.34653 0.34718 0.35190 0.37614 0.38350 Eigenvalues --- 0.39574 0.41152 0.41870 0.42024 0.45233 Eigenvalues --- 0.51204 0.51277 0.51465 0.52332 0.62242 Eigenvalues --- 0.64548 0.66129 0.75933 0.79048 0.92552 Eigenvalues --- 0.92939 0.98837 1.00703 1.170281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.780 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.74751 0.25249 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.08675216 RMS(Int)= 0.00257215 Iteration 2 RMS(Cart)= 0.00371333 RMS(Int)= 0.00014305 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00014296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89617 -0.00029 -0.00028 0.00116 0.00090 2.89707 R2 2.94010 0.00031 0.00026 -0.00232 -0.00211 2.93800 R3 2.73438 -0.00018 0.00015 -0.00186 -0.00172 2.73266 R4 2.07203 -0.00011 0.00008 -0.00156 -0.00148 2.07054 R5 2.69365 0.00128 -0.00130 0.00203 0.00071 2.69436 R6 2.64179 0.00454 0.00009 0.00353 0.00362 2.64541 R7 2.06307 0.00195 0.00013 0.00058 0.00071 2.06378 R8 2.91220 -0.00096 0.00049 -0.00266 -0.00216 2.91003 R9 2.69723 -0.00116 0.00004 0.00014 0.00018 2.69742 R10 2.07726 -0.00040 -0.00004 -0.00072 -0.00076 2.07651 R11 2.61345 -0.00891 -0.00024 -0.00459 -0.00484 2.60862 R12 1.91944 -0.00333 0.00007 -0.00299 -0.00293 1.91652 R13 2.67335 0.00273 -0.00060 0.00993 0.00939 2.68274 R14 3.03564 0.02282 -0.00025 0.01018 0.00993 3.04557 R15 2.92061 -0.00265 0.00034 -0.00653 -0.00619 2.91442 R16 2.70897 -0.00163 -0.00004 -0.00525 -0.00529 2.70368 R17 2.07651 0.00007 0.00008 -0.00045 -0.00037 2.07615 R18 1.83342 -0.00041 0.00001 -0.00017 -0.00016 1.83326 R19 2.87689 -0.00086 -0.00000 0.00121 0.00121 2.87810 R20 2.30982 0.00129 0.00017 -0.00026 -0.00009 2.30973 R21 2.89636 -0.00300 -0.00014 -0.00196 -0.00209 2.89427 R22 2.07903 -0.00028 -0.00008 -0.00050 -0.00058 2.07845 R23 2.99866 0.01722 0.00061 0.00162 0.00223 3.00089 R24 2.98315 0.02603 0.00066 0.01107 0.01173 2.99487 R25 2.79987 -0.00438 -0.00011 -0.00077 -0.00089 2.79898 R26 1.83242 0.00026 -0.00005 0.00077 0.00072 1.83314 R27 2.07127 -0.00064 0.00000 -0.00134 -0.00134 2.06993 R28 2.06650 0.00023 0.00001 0.00055 0.00057 2.06707 R29 2.06680 0.00000 0.00003 -0.00016 -0.00013 2.06667 R30 2.70707 0.00031 -0.00038 -0.00061 -0.00098 2.70608 R31 2.08051 -0.00091 0.00017 -0.00153 -0.00135 2.07916 R32 2.06485 0.00153 0.00007 0.00119 0.00126 2.06611 R33 1.83603 -0.00112 0.00006 0.00143 0.00149 1.83752 R34 1.83775 0.00950 -0.00022 0.00644 0.00621 1.84396 R35 1.83084 0.00079 -0.00006 0.00051 0.00045 1.83130 A1 1.86608 0.00197 -0.00070 0.01326 0.01240 1.87848 A2 1.96326 0.00018 -0.00046 -0.00205 -0.00245 1.96081 A3 1.93519 -0.00276 0.00030 -0.00838 -0.00803 1.92717 A4 1.95189 -0.00072 0.00021 -0.00525 -0.00501 1.94688 A5 1.91627 -0.00112 -0.00020 -0.00186 -0.00196 1.91431 A6 1.83208 0.00226 0.00089 0.00353 0.00436 1.83644 A7 1.93034 -0.00358 -0.00037 0.00291 0.00237 1.93271 A8 1.96036 -0.00004 0.00195 -0.02035 -0.01837 1.94199 A9 1.91483 -0.00080 0.00008 0.00553 0.00562 1.92045 A10 1.83647 0.00384 -0.00105 0.02060 0.01971 1.85618 A11 1.90856 0.00145 0.00005 -0.00420 -0.00412 1.90445 A12 1.91151 -0.00067 -0.00074 -0.00403 -0.00483 1.90668 A13 1.96980 0.00077 0.00065 -0.00848 -0.00804 1.96176 A14 1.94349 -0.00102 -0.00056 0.00295 0.00238 1.94587 A15 1.90095 -0.00000 -0.00009 -0.00139 -0.00138 1.89958 A16 1.84863 -0.00040 0.00020 -0.00376 -0.00351 1.84512 A17 1.86880 -0.00026 0.00001 0.00772 0.00780 1.87660 A18 1.93065 0.00096 -0.00020 0.00327 0.00303 1.93368 A19 2.12548 -0.00314 -0.00022 0.00448 0.00327 2.12876 A20 2.03186 0.00176 0.00037 0.00211 0.00145 2.03331 A21 2.09012 0.00156 -0.00011 0.01388 0.01281 2.10293 A22 1.99107 0.00100 -0.00241 0.01108 0.00849 1.99957 A23 2.06159 0.01014 -0.00207 0.03098 0.02891 2.09050 A24 1.95939 -0.00146 0.00045 -0.01193 -0.01174 1.94765 A25 1.82996 0.00064 -0.00033 0.01131 0.01110 1.84105 A26 1.89057 0.00028 -0.00026 0.00141 0.00113 1.89170 A27 1.92255 0.00047 0.00011 0.00364 0.00383 1.92638 A28 1.93096 0.00051 -0.00020 -0.00283 -0.00296 1.92800 A29 1.92793 -0.00045 0.00023 -0.00098 -0.00080 1.92712 A30 1.90135 -0.00312 -0.00002 -0.00457 -0.00458 1.89677 A31 1.99712 0.00249 0.00016 0.00231 0.00247 1.99960 A32 2.15200 -0.00312 -0.00013 -0.00491 -0.00504 2.14696 A33 2.13402 0.00063 -0.00004 0.00262 0.00258 2.13660 A34 1.91260 0.00190 -0.00016 0.00220 0.00182 1.91442 A35 1.99285 -0.00538 -0.00188 -0.00352 -0.00537 1.98748 A36 1.80980 0.00074 -0.00027 0.00187 0.00158 1.81138 A37 2.02142 0.00180 0.00042 -0.01341 -0.01304 2.00839 A38 1.88446 -0.00056 0.00091 0.00822 0.00925 1.89371 A39 1.82471 0.00160 0.00114 0.00764 0.00882 1.83353 A40 1.76723 -0.00218 0.00041 -0.01500 -0.01457 1.75266 A41 1.81301 0.00784 -0.00252 0.02124 0.01870 1.83171 A42 2.01822 -0.00183 0.00081 0.00748 0.00825 2.02647 A43 1.77753 -0.00369 0.00009 0.00074 0.00088 1.77841 A44 2.01160 -0.00151 0.00063 -0.00447 -0.00385 2.00775 A45 2.03871 0.00141 0.00028 -0.00955 -0.00936 2.02935 A46 1.88903 0.00097 -0.00017 0.00139 0.00122 1.89026 A47 1.90347 0.00001 -0.00027 0.00263 0.00237 1.90584 A48 1.89325 -0.00013 0.00027 -0.00304 -0.00278 1.89047 A49 1.98209 0.00019 0.00011 -0.00163 -0.00152 1.98057 A50 1.87078 0.00025 -0.00004 0.00188 0.00184 1.87262 A51 1.90630 -0.00001 -0.00013 0.00142 0.00130 1.90759 A52 1.90472 -0.00030 0.00006 -0.00109 -0.00104 1.90368 A53 1.86617 -0.00678 -0.00011 -0.00689 -0.00700 1.85917 A54 1.90544 0.00033 -0.00005 0.00199 0.00195 1.90739 A55 1.95622 0.00084 -0.00062 -0.00236 -0.00297 1.95325 A56 1.93385 0.00376 0.00144 0.00348 0.00492 1.93877 A57 1.92784 0.00221 -0.00060 0.00598 0.00536 1.93320 A58 1.87499 -0.00021 -0.00002 -0.00205 -0.00208 1.87291 A59 1.90839 0.00101 0.00035 0.00699 0.00734 1.91573 A60 1.96213 0.00539 -0.00006 -0.00695 -0.00701 1.95511 A61 1.87505 0.00217 -0.00009 0.00334 0.00326 1.87830 D1 -1.02024 0.00011 -0.00248 0.02741 0.02499 -0.99526 D2 -3.06626 -0.00233 -0.00215 0.01259 0.01048 -3.05578 D3 1.08659 -0.00088 -0.00260 0.02764 0.02505 1.11163 D4 1.12892 0.00069 -0.00299 0.02871 0.02574 1.15467 D5 -0.91709 -0.00175 -0.00267 0.01389 0.01123 -0.90586 D6 -3.04743 -0.00030 -0.00311 0.02894 0.02581 -3.02163 D7 -3.10872 0.00183 -0.00197 0.02630 0.02439 -3.08433 D8 1.12846 -0.00062 -0.00165 0.01148 0.00988 1.13834 D9 -1.00189 0.00083 -0.00209 0.02653 0.02445 -0.97744 D10 0.87403 0.00188 -0.00280 0.01660 0.01376 0.88779 D11 -1.20248 0.00258 -0.00310 0.02513 0.02203 -1.18044 D12 2.94699 0.00204 -0.00243 0.02005 0.01760 2.96459 D13 -1.28217 0.00076 -0.00188 0.01343 0.01153 -1.27064 D14 2.92450 0.00146 -0.00218 0.02196 0.01981 2.94431 D15 0.79078 0.00092 -0.00151 0.01688 0.01537 0.80615 D16 2.97465 -0.00090 -0.00297 0.01337 0.01036 2.98501 D17 0.89814 -0.00020 -0.00327 0.02190 0.01864 0.91678 D18 -1.23558 -0.00074 -0.00261 0.01682 0.01420 -1.22138 D19 1.97372 -0.00077 0.01122 0.02006 0.03142 2.00515 D20 -1.45278 0.00024 0.01135 0.10199 0.11334 -1.33944 D21 -2.20911 0.00139 0.01013 0.03200 0.04213 -2.16698 D22 0.64758 0.00241 0.01027 0.11393 0.12405 0.77162 D23 -0.13220 0.00104 0.01055 0.02914 0.03976 -0.09244 D24 2.72448 0.00206 0.01068 0.11107 0.12168 2.84616 D25 1.17534 -0.00165 0.00545 -0.04591 -0.04048 1.13486 D26 -2.98696 -0.00133 0.00695 -0.05623 -0.04924 -3.03620 D27 -0.93521 0.00067 0.00554 -0.05191 -0.04629 -0.98150 D28 3.07754 -0.00011 -0.00167 -0.02393 -0.02579 3.05175 D29 0.97634 0.00182 -0.00163 -0.02925 -0.03075 0.94559 D30 -1.07341 -0.00162 -0.00077 -0.03351 -0.03422 -1.10763 D31 -0.81922 0.00106 0.00429 -0.04014 -0.03579 -0.85501 D32 1.26793 0.00124 0.00445 -0.03513 -0.03068 1.23725 D33 -2.95656 0.00118 0.00443 -0.02976 -0.02528 -2.98184 D34 1.31156 -0.00001 0.00412 -0.04412 -0.03997 1.27159 D35 -2.88448 0.00017 0.00428 -0.03912 -0.03486 -2.91933 D36 -0.82579 0.00011 0.00426 -0.03375 -0.02946 -0.85524 D37 -2.91078 0.00077 0.00399 -0.03848 -0.03443 -2.94521 D38 -0.82364 0.00095 0.00416 -0.03347 -0.02931 -0.85295 D39 1.23505 0.00089 0.00414 -0.02810 -0.02391 1.21114 D40 -1.01559 -0.00010 -0.00165 -0.00998 -0.01173 -1.02733 D41 3.12007 -0.00018 -0.00225 0.00113 -0.00101 3.11906 D42 1.10088 -0.00013 -0.00227 -0.00751 -0.00977 1.09111 D43 3.10124 0.00005 0.00022 0.02163 0.02205 3.12329 D44 -0.05009 0.00025 -0.00060 0.02419 0.02377 -0.02631 D45 0.25383 -0.00099 0.00001 -0.06102 -0.06120 0.19263 D46 -2.89751 -0.00080 -0.00081 -0.05847 -0.05947 -2.95697 D47 -1.05213 -0.00039 -0.00299 0.00518 0.00239 -1.04973 D48 1.24817 -0.00084 -0.00417 -0.01473 -0.01879 1.22938 D49 -3.06052 -0.00095 -0.00382 -0.00616 -0.00985 -3.07036 D50 2.24554 0.00137 0.00641 0.04654 0.05292 2.29847 D51 0.40681 0.00384 0.00688 0.04459 0.05160 0.45841 D52 -1.85054 -0.00317 0.00800 0.03436 0.04226 -1.80828 D53 0.85781 -0.00162 -0.00128 0.03185 0.03059 0.88841 D54 -1.42734 0.00262 0.00116 0.04671 0.04788 -1.37947 D55 2.81793 -0.00010 -0.00121 0.03939 0.03821 2.85614 D56 -1.17442 -0.00182 -0.00121 0.02279 0.02161 -1.15281 D57 2.82361 0.00242 0.00123 0.03765 0.03889 2.86250 D58 0.78570 -0.00030 -0.00114 0.03033 0.02923 0.81492 D59 2.97212 -0.00192 -0.00145 0.02346 0.02203 2.99415 D60 0.68696 0.00233 0.00099 0.03832 0.03931 0.72627 D61 -1.35095 -0.00039 -0.00138 0.03099 0.02964 -1.32131 D62 -2.95634 0.00061 -0.00287 -0.01264 -0.01543 -2.97177 D63 -0.84472 -0.00050 -0.00247 -0.01827 -0.02082 -0.86554 D64 1.29372 0.00015 -0.00249 -0.02003 -0.02251 1.27121 D65 -2.08066 0.00004 -0.00010 -0.00399 -0.00409 -2.08474 D66 2.17047 -0.00019 -0.00004 -0.00599 -0.00603 2.16443 D67 0.04961 0.00017 -0.00038 -0.00135 -0.00173 0.04788 D68 1.07056 -0.00012 0.00072 -0.00648 -0.00576 1.06480 D69 -0.96150 -0.00035 0.00077 -0.00847 -0.00770 -0.96920 D70 -3.08235 0.00000 0.00043 -0.00383 -0.00340 -3.08575 D71 1.06041 -0.00188 -0.01181 -0.10024 -0.11204 0.94837 D72 -3.12975 -0.00112 -0.01019 -0.09896 -0.10914 3.04430 D73 -1.05454 -0.00065 -0.01063 -0.10167 -0.11229 -1.16683 D74 -2.97629 -0.00261 -0.01346 -0.11337 -0.12684 -3.10313 D75 -0.88327 -0.00186 -0.01184 -0.11209 -0.12394 -1.00720 D76 1.19195 -0.00139 -0.01228 -0.11480 -0.12709 1.06485 D77 -0.90520 -0.00119 -0.01128 -0.10536 -0.11662 -1.02182 D78 1.18783 -0.00043 -0.00965 -0.10408 -0.11373 1.07410 D79 -3.02015 0.00003 -0.01009 -0.10679 -0.11688 -3.13703 D80 2.20690 -0.00347 -0.01143 -0.04524 -0.05664 2.15027 D81 -2.20957 0.00321 -0.01395 -0.02678 -0.04073 -2.25031 D82 0.01537 0.00127 -0.01313 -0.04115 -0.05430 -0.03893 D83 -1.41304 -0.00181 -0.02217 -0.05089 -0.07303 -1.48607 D84 3.03920 -0.00056 -0.02193 -0.04111 -0.06302 2.97618 D85 0.83184 0.00339 -0.02299 -0.02988 -0.05291 0.77893 D86 -3.06412 0.00046 0.00216 -0.01413 -0.01197 -3.07608 D87 1.14439 0.00205 0.00148 -0.01432 -0.01282 1.13157 D88 -0.93127 -0.00149 0.00098 -0.01781 -0.01685 -0.94812 Item Value Threshold Converged? Maximum Force 0.026031 0.002500 NO RMS Force 0.003593 0.001667 NO Maximum Displacement 0.388350 0.010000 NO RMS Displacement 0.087357 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533066 0.000000 3 C 1.554721 2.492213 0.000000 4 N 1.446062 2.475306 2.481872 0.000000 5 O 2.435375 1.425796 2.848951 2.970052 0.000000 6 O 2.422166 1.399889 3.749346 2.837070 2.261946 7 C 2.571626 2.885561 1.539923 3.137960 2.422637 8 O 2.465896 2.980496 1.427412 3.725871 3.502099 9 C 2.471928 3.520799 3.593796 1.380421 4.230298 10 C 2.950753 2.394026 2.549078 3.650231 1.419644 11 P 3.946667 2.607293 5.093245 4.340965 2.890853 12 O 2.998595 3.526591 2.365324 2.858473 2.910930 13 C 3.813902 4.735311 4.764073 2.444067 5.143619 14 O 2.819331 3.857996 4.003293 2.288648 4.875619 15 C 3.828819 3.058732 3.290216 4.864592 2.474093 16 O 4.759113 3.628948 6.047837 5.192451 4.310586 17 O 4.319920 2.803403 5.089668 5.104473 2.909874 18 O 4.799597 3.572041 5.903336 4.828379 3.357259 19 O 4.696886 3.534492 4.511840 5.634000 2.794478 20 H 1.095685 2.173216 2.182921 2.030653 3.379873 21 H 2.165665 1.092105 2.748762 3.406341 2.060457 22 H 2.174360 3.441332 1.098840 2.628795 3.793579 23 H 2.104376 2.898584 2.670631 1.014177 2.895477 24 H 3.501032 3.838401 2.155386 4.138257 3.369028 25 H 2.624413 3.316025 1.966094 3.891939 4.139063 26 H 3.867193 3.280114 3.470692 4.288862 1.992283 27 H 3.796171 4.037660 3.217482 3.615264 3.103401 28 H 4.440161 5.563106 5.189370 3.156064 6.016765 29 H 4.459084 5.164780 5.606289 3.173350 5.633325 30 H 3.991448 4.777505 4.775250 2.545792 4.873210 31 H 4.588323 4.049291 3.720212 5.578793 3.397928 32 H 3.550908 2.873137 3.051681 4.808823 2.828444 33 H 5.496403 4.412800 6.843391 5.736631 4.967590 34 H 4.394363 2.877912 4.937778 5.149911 2.519717 35 H 5.369061 4.213087 5.125264 6.425106 3.674936 6 7 8 9 10 6 O 0.000000 7 C 4.171095 0.000000 8 O 4.285969 2.366383 0.000000 9 C 3.477806 4.461193 4.711187 0.000000 10 C 3.567844 1.542244 3.000585 5.016144 0.000000 11 P 1.611647 5.213849 5.466434 4.974145 4.191028 12 O 4.538633 1.430724 3.579719 4.092271 2.441686 13 C 4.555390 5.344679 6.024125 1.523025 5.929534 14 O 3.708383 5.152546 4.837073 1.222256 5.680020 15 C 4.227886 2.593483 3.030229 6.170383 1.531583 16 O 2.458641 6.465301 6.257493 5.496034 5.570801 17 O 2.535121 5.067630 5.105993 5.967059 3.814505 18 O 2.625305 5.743205 6.499553 5.442945 4.661626 19 O 4.339925 3.793323 4.320360 6.900747 2.375674 20 H 2.739493 3.506572 2.673444 2.469356 3.919102 21 H 2.039654 3.230878 2.670988 4.376711 2.623974 22 H 4.563035 2.144218 2.087705 3.493579 3.470901 23 H 3.363869 2.833233 4.055116 2.086806 3.409529 24 H 5.181095 1.098650 2.502503 5.404390 2.184138 25 H 4.453077 3.226597 0.970120 4.634053 3.863735 26 H 4.252264 2.159812 4.022080 5.655607 1.099870 27 H 4.978539 1.964617 4.306146 4.850888 2.524965 28 H 5.505620 5.865555 6.418532 2.148607 6.658323 29 H 4.684565 6.198564 6.802228 2.136162 6.596909 30 H 4.691822 5.036217 6.140205 2.200641 5.584332 31 H 5.281317 2.823958 3.351797 6.909829 2.160875 32 H 4.072678 2.886402 2.398449 6.006933 2.188835 33 H 3.132868 7.202901 7.153745 5.924243 6.288680 34 H 2.933323 4.631226 5.001936 6.175756 3.223777 35 H 4.990662 4.522651 4.684429 7.659449 3.222594 11 12 13 14 15 11 P 0.000000 12 O 5.622218 0.000000 13 C 5.864172 4.590551 0.000000 14 O 5.211960 5.038674 2.410273 0.000000 15 C 4.579373 3.812255 7.252655 6.628307 0.000000 16 O 1.588005 6.936957 6.443113 5.404397 5.791122 17 O 1.584819 5.807701 7.020707 6.168031 3.670920 18 O 1.481159 5.857688 5.988355 5.907749 5.275179 19 O 4.162566 4.797844 7.920430 7.364325 1.431998 20 H 4.296007 3.995413 3.976147 2.304868 4.559280 21 H 2.878517 4.201918 5.701678 4.498591 2.693434 22 H 6.008804 2.484581 4.519238 3.909784 4.285731 23 H 4.690125 2.143612 2.588066 3.183305 4.808608 24 H 6.160480 2.085818 6.271885 6.037224 2.735244 25 H 5.717314 4.299747 6.034221 4.519229 3.867111 26 H 4.641008 2.583925 6.353723 6.459022 2.104874 27 H 5.843690 0.970057 5.193077 5.863076 3.890782 28 H 6.886256 5.071601 1.095361 2.746579 7.963812 29 H 5.828254 5.499146 1.093844 2.700132 7.884638 30 H 5.883231 4.064362 1.093635 3.312149 7.015696 31 H 5.667023 4.030004 7.941522 7.406072 1.100243 32 H 4.564311 4.244171 7.249229 6.270466 1.093339 33 H 2.124031 7.544988 6.693205 5.865448 6.598640 34 H 2.150211 5.364416 7.159338 6.534830 3.053255 35 H 4.716440 5.638371 8.755914 8.023787 1.956992 16 17 18 19 20 16 O 0.000000 17 O 2.463922 0.000000 18 O 2.589654 2.604537 0.000000 19 O 5.391445 2.995295 4.700812 0.000000 20 H 4.754505 4.700589 5.326583 5.415309 0.000000 21 H 3.674641 2.535714 4.084449 3.157515 2.484051 22 H 6.906542 6.138586 6.752334 5.554609 2.569641 23 H 5.755625 5.408214 4.930899 5.571612 2.925273 24 H 7.397328 5.820767 6.718335 4.060394 4.305813 25 H 6.283533 5.444614 6.864568 5.064289 2.417083 26 H 6.143378 4.290786 4.790984 2.537612 4.898145 27 H 7.273089 5.970203 5.884188 4.704822 4.844362 28 H 7.409982 7.987866 7.072747 8.751752 4.478311 29 H 6.221847 7.147498 5.853460 8.409600 4.523254 30 H 6.690341 6.999083 5.803878 7.641715 4.425799 31 H 6.889668 4.728328 6.289958 2.096349 5.322299 32 H 5.540799 3.613156 5.527201 2.087135 4.051142 33 H 0.972371 3.171602 2.579530 6.110267 5.515862 34 H 3.345913 0.975783 2.768580 2.188242 4.966094 35 H 5.763726 3.337292 5.361906 0.969080 5.971570 21 22 23 24 25 21 H 0.000000 22 H 3.782734 0.000000 23 H 3.885019 2.751641 0.000000 24 H 3.971690 2.516406 3.823122 0.000000 25 H 2.943374 2.357432 4.414122 3.412304 0.000000 26 H 3.612377 4.252727 3.822786 2.606669 4.917816 27 H 4.705394 3.426111 2.792147 2.416025 5.107131 28 H 6.467299 4.722159 3.288594 6.684971 6.349176 29 H 6.126352 5.473906 3.413440 7.181455 6.765925 30 H 5.817091 4.567973 2.252978 5.954266 6.318054 31 H 3.701588 4.562808 5.419308 2.528591 4.246599 32 H 2.186664 4.070550 4.967523 3.033313 3.085721 33 H 4.579057 7.664011 6.248344 8.172322 7.190660 34 H 2.690102 6.004304 5.282354 5.318036 5.501954 35 H 3.626982 6.169680 6.435786 4.650707 5.361247 26 27 28 29 30 26 H 0.000000 27 H 2.236765 0.000000 28 H 7.106101 5.726634 0.000000 29 H 7.006954 6.041075 1.763137 0.000000 30 H 5.833366 4.512354 1.785385 1.781668 0.000000 31 H 2.431153 4.007117 8.573351 8.659625 7.645819 32 H 3.043612 4.541741 7.912955 7.865371 7.175295 33 H 6.760261 7.828232 7.685474 6.328732 6.918903 34 H 3.531512 5.397970 8.125170 7.382391 6.999840 35 H 3.438259 5.576919 9.570177 9.235740 8.532787 31 32 33 34 35 31 H 0.000000 32 H 1.766852 0.000000 33 H 7.695232 6.431027 0.000000 34 H 4.057487 3.256997 3.974311 0.000000 35 H 2.366358 2.293762 6.508531 2.659788 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305016 0.079995 0.730272 2 6 0 0.202334 0.013292 0.458726 3 6 0 -1.710804 1.580365 0.767446 4 7 0 -2.073377 -0.653855 -0.250636 5 8 0 0.527282 0.689535 -0.753708 6 8 0 0.631519 -1.309617 0.299346 7 6 0 -1.208352 2.354892 -0.465036 8 8 0 -1.148849 2.246197 1.898100 9 6 0 -2.808621 -1.772916 0.085044 10 6 0 0.287101 2.088544 -0.731863 11 15 0 2.158725 -1.610800 -0.118191 12 8 0 -2.000902 1.886045 -1.560033 13 6 0 -3.573081 -2.399385 -1.073724 14 8 0 -2.840743 -2.233798 1.216620 15 6 0 1.255014 2.869779 0.161760 16 8 0 2.534959 -2.722657 0.951381 17 8 0 2.980117 -0.361262 0.406805 18 8 0 2.384316 -1.997443 -1.530086 19 8 0 2.576119 2.527917 -0.272328 20 1 0 -1.541474 -0.390161 1.691296 21 1 0 0.751687 0.473112 1.283027 22 1 0 -2.807306 1.651193 0.778278 23 1 0 -2.195710 -0.209759 -1.154166 24 1 0 -1.383581 3.426253 -0.296185 25 1 0 -1.456372 1.802762 2.704281 26 1 0 0.521512 2.410730 -1.757027 27 1 0 -1.618490 2.230429 -2.382330 28 1 0 -4.644984 -2.382933 -0.848851 29 1 0 -3.274092 -3.448379 -1.155661 30 1 0 -3.397067 -1.901756 -2.031546 31 1 0 1.066895 3.947625 0.046030 32 1 0 1.119702 2.627644 1.219328 33 1 0 2.834605 -3.528249 0.496695 34 1 0 2.972428 0.376239 -0.232090 35 1 0 3.203008 2.967491 0.321727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802163 0.3219299 0.2120134 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1909.8163228977 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65683580 A.U. after 13 cycles Convg = 0.4065D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019664293 RMS 0.002806738 Step number 17 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.18D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00329 0.00452 0.00536 0.00871 0.01216 Eigenvalues --- 0.01314 0.01365 0.01483 0.01532 0.01542 Eigenvalues --- 0.02106 0.02225 0.02759 0.03218 0.03339 Eigenvalues --- 0.03721 0.04445 0.04631 0.04947 0.05000 Eigenvalues --- 0.05198 0.05353 0.05640 0.05653 0.05776 Eigenvalues --- 0.06036 0.06330 0.06638 0.06929 0.07231 Eigenvalues --- 0.07325 0.07445 0.08091 0.08261 0.10027 Eigenvalues --- 0.10447 0.11180 0.11846 0.13521 0.14118 Eigenvalues --- 0.14755 0.15202 0.15740 0.15811 0.15963 Eigenvalues --- 0.15984 0.16009 0.16026 0.16047 0.16085 Eigenvalues --- 0.16455 0.17132 0.17673 0.18994 0.20180 Eigenvalues --- 0.20944 0.21738 0.22223 0.23244 0.23997 Eigenvalues --- 0.25174 0.25224 0.25584 0.26246 0.26870 Eigenvalues --- 0.27190 0.28228 0.29409 0.34087 0.34143 Eigenvalues --- 0.34269 0.34408 0.34485 0.34506 0.34612 Eigenvalues --- 0.34653 0.34725 0.35194 0.38256 0.38602 Eigenvalues --- 0.40389 0.41192 0.41987 0.42226 0.45196 Eigenvalues --- 0.51189 0.51261 0.51474 0.53813 0.60738 Eigenvalues --- 0.62424 0.64574 0.76380 0.78908 0.90390 Eigenvalues --- 0.93755 0.96516 1.00970 1.175901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.540 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83922 0.22391 -0.06313 Cosine: 0.986 > 0.840 Length: 0.985 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.06304930 RMS(Int)= 0.00093982 Iteration 2 RMS(Cart)= 0.00156490 RMS(Int)= 0.00009847 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00009847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89707 0.00019 -0.00002 -0.00384 -0.00378 2.89330 R2 2.93800 0.00012 0.00022 -0.00479 -0.00452 2.93348 R3 2.73266 -0.00047 0.00021 -0.00047 -0.00026 2.73240 R4 2.07054 0.00017 0.00020 -0.00055 -0.00035 2.07020 R5 2.69436 0.00059 0.00050 0.00177 0.00234 2.69671 R6 2.64541 0.00010 -0.00062 0.00462 0.00399 2.64940 R7 2.06378 0.00235 -0.00017 0.00405 0.00388 2.06766 R8 2.91003 0.00086 0.00012 0.00040 0.00045 2.91048 R9 2.69742 -0.00066 -0.00005 -0.00122 -0.00127 2.69615 R10 2.07651 -0.00030 0.00014 -0.00036 -0.00022 2.07629 R11 2.60862 -0.00778 0.00089 -0.00475 -0.00386 2.60476 R12 1.91652 -0.00240 0.00044 -0.00138 -0.00094 1.91557 R13 2.68274 -0.00075 -0.00123 0.00475 0.00347 2.68621 R14 3.04557 0.01223 -0.00148 0.01383 0.01235 3.05792 R15 2.91442 0.00018 0.00083 0.00321 0.00397 2.91839 R16 2.70368 -0.00045 0.00087 0.00011 0.00098 2.70466 R17 2.07615 0.00047 0.00002 0.00046 0.00049 2.07663 R18 1.83326 -0.00012 0.00002 -0.00022 -0.00020 1.83306 R19 2.87810 -0.00127 -0.00019 -0.00041 -0.00061 2.87749 R20 2.30973 0.00244 -0.00007 0.00074 0.00067 2.31040 R21 2.89427 -0.00069 0.00040 -0.00385 -0.00345 2.89082 R22 2.07845 -0.00039 0.00013 -0.00093 -0.00080 2.07766 R23 3.00089 0.01604 -0.00065 0.01613 0.01548 3.01638 R24 2.99487 0.01966 -0.00219 0.01621 0.01402 3.00889 R25 2.79898 -0.00339 0.00020 -0.00160 -0.00141 2.79758 R26 1.83314 -0.00009 -0.00009 -0.00027 -0.00036 1.83278 R27 2.06993 -0.00033 0.00021 -0.00042 -0.00020 2.06973 R28 2.06707 0.00011 -0.00010 0.00020 0.00010 2.06717 R29 2.06667 0.00004 0.00000 -0.00024 -0.00023 2.06644 R30 2.70608 0.00121 0.00034 -0.00319 -0.00286 2.70323 R31 2.07916 -0.00012 0.00014 0.00024 0.00038 2.07953 R32 2.06611 0.00038 -0.00024 0.00196 0.00172 2.06783 R33 1.83752 -0.00215 -0.00027 0.00025 -0.00001 1.83750 R34 1.84396 0.00374 -0.00089 0.00318 0.00228 1.84625 R35 1.83130 0.00013 -0.00004 -0.00044 -0.00048 1.83081 A1 1.87848 0.00011 -0.00166 -0.00100 -0.00293 1.87554 A2 1.96081 0.00012 0.00061 0.00188 0.00254 1.96336 A3 1.92717 -0.00122 0.00115 -0.01022 -0.00899 1.91818 A4 1.94688 0.00062 0.00071 0.00672 0.00755 1.95442 A5 1.91431 -0.00063 0.00041 -0.00351 -0.00311 1.91120 A6 1.83644 0.00095 -0.00112 0.00580 0.00464 1.84108 A7 1.93271 -0.00119 -0.00021 -0.00958 -0.01000 1.92271 A8 1.94199 0.00405 0.00204 -0.00695 -0.00474 1.93725 A9 1.92045 -0.00104 -0.00094 -0.00373 -0.00470 1.91575 A10 1.85618 -0.00256 -0.00267 0.00942 0.00675 1.86292 A11 1.90445 0.00204 0.00064 0.01080 0.01148 1.91592 A12 1.90668 -0.00135 0.00113 0.00089 0.00192 1.90860 A13 1.96176 -0.00042 0.00099 -0.00149 -0.00083 1.96094 A14 1.94587 -0.00100 -0.00012 -0.00260 -0.00267 1.94320 A15 1.89958 0.00048 0.00026 -0.00133 -0.00095 1.89863 A16 1.84512 0.00086 0.00047 -0.00238 -0.00184 1.84328 A17 1.87660 0.00018 -0.00126 0.00262 0.00148 1.87808 A18 1.93368 -0.00007 -0.00040 0.00553 0.00508 1.93876 A19 2.12876 -0.00243 -0.00042 -0.00505 -0.00531 2.12344 A20 2.03331 0.00150 -0.00041 0.00282 0.00258 2.03588 A21 2.10293 0.00101 -0.00201 0.00479 0.00294 2.10587 A22 1.99957 0.00037 -0.00024 0.00135 0.00067 2.00024 A23 2.09050 -0.01338 -0.00368 0.00552 0.00185 2.09235 A24 1.94765 0.00052 0.00168 0.01326 0.01444 1.96209 A25 1.84105 -0.00037 -0.00163 -0.00012 -0.00168 1.83938 A26 1.89170 0.00002 -0.00006 -0.00440 -0.00426 1.88745 A27 1.92638 -0.00008 -0.00067 0.00319 0.00257 1.92895 A28 1.92800 0.00010 0.00057 -0.00816 -0.00740 1.92060 A29 1.92712 -0.00022 0.00002 -0.00351 -0.00359 1.92353 A30 1.89677 -0.00248 0.00074 -0.00765 -0.00691 1.88987 A31 1.99960 0.00171 -0.00047 0.00194 0.00146 2.00106 A32 2.14696 -0.00135 0.00087 -0.00118 -0.00031 2.14665 A33 2.13660 -0.00035 -0.00040 -0.00076 -0.00115 2.13544 A34 1.91442 0.00053 -0.00022 0.01158 0.01097 1.92539 A35 1.98748 -0.00582 0.00174 -0.01924 -0.01730 1.97018 A36 1.81138 0.00149 -0.00013 0.00379 0.00376 1.81515 A37 2.00839 0.00471 0.00190 0.00146 0.00357 2.01195 A38 1.89371 -0.00130 -0.00191 -0.00190 -0.00377 1.88994 A39 1.83353 0.00020 -0.00196 0.00485 0.00278 1.83632 A40 1.75266 0.00373 0.00215 0.00221 0.00436 1.75701 A41 1.83171 -0.00546 -0.00182 0.00002 -0.00180 1.82991 A42 2.02647 -0.00117 -0.00171 -0.00168 -0.00340 2.02308 A43 1.77841 -0.00210 -0.00018 -0.00545 -0.00563 1.77278 A44 2.00775 -0.00095 0.00032 -0.00590 -0.00557 2.00218 A45 2.02935 0.00534 0.00137 0.00969 0.01107 2.04042 A46 1.89026 0.00028 -0.00012 0.00169 0.00158 1.89183 A47 1.90584 -0.00027 -0.00025 0.00021 -0.00004 1.90580 A48 1.89047 0.00023 0.00032 -0.00029 0.00003 1.89050 A49 1.98057 0.00029 0.00019 -0.00025 -0.00006 1.98051 A50 1.87262 0.00013 -0.00028 0.00078 0.00050 1.87313 A51 1.90759 -0.00007 -0.00015 0.00072 0.00057 1.90816 A52 1.90368 -0.00032 0.00014 -0.00112 -0.00098 1.90270 A53 1.85917 -0.00250 0.00118 -0.01173 -0.01058 1.84859 A54 1.90739 -0.00130 -0.00029 -0.00638 -0.00670 1.90069 A55 1.95325 0.00028 0.00077 -0.00007 0.00072 1.95397 A56 1.93877 0.00133 -0.00147 0.00269 0.00114 1.93991 A57 1.93320 0.00165 -0.00058 0.01162 0.01104 1.94424 A58 1.87291 0.00055 0.00034 0.00372 0.00405 1.87696 A59 1.91573 -0.00021 -0.00134 -0.00588 -0.00723 1.90850 A60 1.95511 0.00408 0.00116 -0.00031 0.00085 1.95596 A61 1.87830 0.00106 -0.00048 0.00640 0.00592 1.88422 D1 -0.99526 -0.00191 -0.00285 -0.03477 -0.03760 -1.03285 D2 -3.05578 -0.00053 -0.00067 -0.03594 -0.03663 -3.09241 D3 1.11163 -0.00081 -0.00281 -0.02993 -0.03279 1.07884 D4 1.15467 -0.00098 -0.00273 -0.02577 -0.02848 1.12619 D5 -0.90586 0.00041 -0.00055 -0.02694 -0.02751 -0.93337 D6 -3.02163 0.00013 -0.00269 -0.02093 -0.02367 -3.04530 D7 -3.08433 -0.00050 -0.00300 -0.02400 -0.02696 -3.11129 D8 1.13834 0.00088 -0.00082 -0.02517 -0.02600 1.11234 D9 -0.97744 0.00060 -0.00295 -0.01916 -0.02215 -0.99959 D10 0.88779 0.00084 -0.00090 0.01180 0.01081 0.89860 D11 -1.18044 0.00071 -0.00209 0.01761 0.01552 -1.16493 D12 2.96459 0.00112 -0.00169 0.01326 0.01153 2.97611 D13 -1.27064 0.00022 -0.00097 0.00579 0.00476 -1.26588 D14 2.94431 0.00008 -0.00216 0.01160 0.00947 2.95377 D15 0.80615 0.00049 -0.00176 0.00725 0.00547 0.81163 D16 2.98501 -0.00093 -0.00027 -0.00316 -0.00351 2.98150 D17 0.91678 -0.00106 -0.00146 0.00265 0.00120 0.91797 D18 -1.22138 -0.00065 -0.00106 -0.00170 -0.00280 -1.22417 D19 2.00515 -0.00015 -0.01032 -0.02613 -0.03637 1.96878 D20 -1.33944 0.00048 -0.02355 -0.01142 -0.03487 -1.37431 D21 -2.16698 0.00052 -0.01153 -0.02127 -0.03291 -2.19988 D22 0.77162 0.00115 -0.02477 -0.00656 -0.03141 0.74021 D23 -0.09244 0.00066 -0.01135 -0.01844 -0.02979 -0.12223 D24 2.84616 0.00129 -0.02458 -0.00372 -0.02829 2.81787 D25 1.13486 0.00108 0.00395 0.01067 0.01435 1.14922 D26 -3.03620 0.00373 0.00465 0.00261 0.00706 -3.02913 D27 -0.98150 0.00180 0.00484 0.01435 0.01913 -0.96237 D28 3.05175 0.00013 0.00493 -0.00117 0.00371 3.05546 D29 0.94559 0.00087 0.00571 0.00856 0.01437 0.95996 D30 -1.10763 0.00056 0.00586 -0.00977 -0.00396 -1.11159 D31 -0.85501 0.00153 0.00374 0.03031 0.03413 -0.82088 D32 1.23725 0.00150 0.00284 0.04133 0.04420 1.28146 D33 -2.98184 0.00106 0.00199 0.03501 0.03708 -2.94476 D34 1.27159 0.00062 0.00449 0.02465 0.02916 1.30075 D35 -2.91933 0.00058 0.00359 0.03568 0.03923 -2.88010 D36 -0.85524 0.00015 0.00274 0.02936 0.03211 -0.82314 D37 -2.94521 0.00107 0.00366 0.03112 0.03483 -2.91038 D38 -0.85295 0.00104 0.00276 0.04215 0.04490 -0.80805 D39 1.21114 0.00060 0.00190 0.03583 0.03777 1.24892 D40 -1.02733 -0.00037 0.00266 -0.00613 -0.00362 -1.03095 D41 3.11906 0.00017 0.00122 -0.00125 0.00012 3.11918 D42 1.09111 -0.00049 0.00264 -0.00577 -0.00314 1.08797 D43 3.12329 -0.00005 -0.00365 0.01048 0.00680 3.13009 D44 -0.02631 0.00024 -0.00354 0.01099 0.00742 -0.01889 D45 0.19263 -0.00074 0.00983 -0.00452 0.00534 0.19797 D46 -2.95697 -0.00044 0.00994 -0.00401 0.00596 -2.95101 D47 -1.04973 0.00074 0.00102 0.03115 0.03221 -1.01752 D48 1.22938 0.00280 0.00498 0.02711 0.03211 1.26148 D49 -3.07036 0.00123 0.00338 0.02623 0.02965 -3.04072 D50 2.29847 0.00018 -0.01152 -0.02266 -0.03419 2.26428 D51 0.45841 0.00264 -0.01153 -0.01757 -0.02912 0.42929 D52 -1.80828 0.00103 -0.01055 -0.02937 -0.03990 -1.84818 D53 0.88841 -0.00218 -0.00432 -0.04918 -0.05348 0.83492 D54 -1.37947 0.00143 -0.00824 -0.03406 -0.04232 -1.42178 D55 2.85614 -0.00083 -0.00558 -0.03977 -0.04540 2.81074 D56 -1.15281 -0.00199 -0.00290 -0.05924 -0.06211 -1.21492 D57 2.86250 0.00161 -0.00683 -0.04412 -0.05094 2.81156 D58 0.81492 -0.00065 -0.00416 -0.04984 -0.05402 0.76090 D59 2.99415 -0.00174 -0.00286 -0.05144 -0.05433 2.93982 D60 0.72627 0.00187 -0.00679 -0.03632 -0.04316 0.68311 D61 -1.32131 -0.00039 -0.00412 -0.04204 -0.04624 -1.36755 D62 -2.97177 -0.00015 0.00383 0.00237 0.00644 -2.96532 D63 -0.86554 0.00020 0.00451 0.01990 0.02417 -0.84136 D64 1.27121 0.00014 0.00479 0.00937 0.01415 1.28536 D65 -2.08474 0.00015 0.00070 -0.00252 -0.00182 -2.08656 D66 2.16443 0.00001 0.00099 -0.00340 -0.00241 2.16202 D67 0.04788 0.00006 0.00046 -0.00161 -0.00115 0.04673 D68 1.06480 -0.00014 0.00059 -0.00303 -0.00244 1.06237 D69 -0.96920 -0.00027 0.00088 -0.00391 -0.00303 -0.97223 D70 -3.08575 -0.00022 0.00034 -0.00211 -0.00177 -3.08752 D71 0.94837 -0.00001 0.02356 0.00605 0.02974 0.97812 D72 3.04430 -0.00057 0.02233 -0.00098 0.02153 3.06582 D73 -1.16683 -0.00057 0.02304 -0.00056 0.02264 -1.14419 D74 -3.10313 -0.00033 0.02671 0.00605 0.03260 -3.07053 D75 -1.00720 -0.00090 0.02549 -0.00098 0.02438 -0.98282 D76 1.06485 -0.00089 0.02620 -0.00055 0.02550 1.09035 D77 -1.02182 0.00088 0.02405 0.00786 0.03187 -0.98995 D78 1.07410 0.00031 0.02282 0.00082 0.02365 1.09775 D79 -3.13703 0.00032 0.02353 0.00125 0.02477 -3.11226 D80 2.15027 0.00251 0.01447 0.03079 0.04526 2.19553 D81 -2.25031 -0.00275 0.01310 0.03000 0.04310 -2.20721 D82 -0.03893 0.00186 0.01489 0.03460 0.04951 0.01057 D83 -1.48607 0.00399 0.02215 0.03370 0.05584 -1.43022 D84 2.97618 0.00223 0.02043 0.03311 0.05352 3.02970 D85 0.77893 0.00174 0.01931 0.03879 0.05812 0.83705 D86 -3.07608 -0.00045 0.00091 0.01880 0.01973 -3.05635 D87 1.13157 0.00190 0.00136 0.03210 0.03348 1.16505 D88 -0.94812 -0.00073 0.00225 0.01811 0.02033 -0.92780 Item Value Threshold Converged? Maximum Force 0.019664 0.002500 NO RMS Force 0.002807 0.001667 NO Maximum Displacement 0.274678 0.010000 NO RMS Displacement 0.063382 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531067 0.000000 3 C 1.552329 2.485994 0.000000 4 N 1.445924 2.475613 2.486086 0.000000 5 O 2.426278 1.427035 2.854526 2.945518 0.000000 6 O 2.418269 1.402002 3.744836 2.847269 2.270331 7 C 2.569123 2.884109 1.540161 3.139832 2.435168 8 O 2.461101 2.961719 1.426739 3.727049 3.509141 9 C 2.466387 3.500717 3.605718 1.378378 4.187353 10 C 2.949775 2.397132 2.563466 3.628145 1.421481 11 P 3.950685 2.616249 5.098613 4.355516 2.914924 12 O 3.022697 3.572688 2.364417 2.893209 2.962812 13 C 3.810890 4.722594 4.779672 2.443251 5.102443 14 O 2.810763 3.823673 4.015891 2.286939 4.826485 15 C 3.853645 3.061232 3.333398 4.863708 2.460059 16 O 4.762542 3.633128 6.034979 5.228909 4.332373 17 O 4.321310 2.804985 5.079873 5.106670 2.911438 18 O 4.811395 3.594514 5.939059 4.841143 3.411084 19 O 4.727713 3.560549 4.553580 5.620236 2.778384 20 H 1.095500 2.164786 2.178389 2.033889 3.369613 21 H 2.162017 1.094159 2.722962 3.406850 2.071259 22 H 2.171470 3.436242 1.098723 2.636104 3.795825 23 H 2.105462 2.916006 2.669337 1.013677 2.889576 24 H 3.493801 3.818405 2.152609 4.148735 3.371818 25 H 2.615498 3.293471 1.960807 3.888717 4.140338 26 H 3.850374 3.283510 3.473072 4.238847 1.996390 27 H 3.812203 4.079182 3.216858 3.634593 3.152727 28 H 4.438405 5.551915 5.214804 3.155615 5.986428 29 H 4.452816 5.141183 5.615754 3.171538 5.573306 30 H 3.991691 4.778131 4.788416 2.546060 4.842818 31 H 4.598691 4.042451 3.746281 5.568158 3.386244 32 H 3.593365 2.862048 3.117942 4.832095 2.802366 33 H 5.519622 4.429691 6.851881 5.801061 5.000584 34 H 4.358171 2.845278 4.897161 5.107250 2.486726 35 H 5.404491 4.225704 5.178835 6.417550 3.648221 6 7 8 9 10 6 O 0.000000 7 C 4.183494 0.000000 8 O 4.258240 2.364406 0.000000 9 C 3.447854 4.468916 4.718459 0.000000 10 C 3.576396 1.544343 3.032378 4.989066 0.000000 11 P 1.618181 5.238849 5.445260 4.944317 4.211948 12 O 4.615487 1.431243 3.572654 4.131742 2.446035 13 C 4.541700 5.359534 6.035406 1.522704 5.898107 14 O 3.643086 5.159065 4.844861 1.222611 5.656670 15 C 4.220863 2.596656 3.107685 6.167386 1.529756 16 O 2.474426 6.474082 6.199376 5.497125 5.582255 17 O 2.544416 5.056327 5.078806 5.943670 3.808448 18 O 2.627537 5.816375 6.512840 5.390732 4.721379 19 O 4.354306 3.786678 4.408613 6.878796 2.363612 20 H 2.715044 3.502678 2.665565 2.468544 3.923815 21 H 2.044405 3.205785 2.626758 4.364445 2.630000 22 H 4.560346 2.145457 2.090588 3.520193 3.479126 23 H 3.406088 2.835619 4.052912 2.086236 3.387411 24 H 5.174875 1.098907 2.482643 5.426823 2.180787 25 H 4.412870 3.222364 0.970016 4.637572 3.892560 26 H 4.265323 2.158527 4.053217 5.597193 1.099448 27 H 5.055252 1.965993 4.302844 4.874158 2.521291 28 H 5.484917 5.895671 6.440906 2.148213 6.643235 29 H 4.657117 6.201961 6.806169 2.135942 6.548331 30 H 4.707124 5.050874 6.149964 2.200221 5.551775 31 H 5.271442 2.810960 3.414159 6.902316 2.154478 32 H 4.041019 2.901919 2.501929 6.031367 2.188423 33 H 3.161707 7.234623 7.110411 5.953024 6.310615 34 H 2.916337 4.588633 4.956746 6.110645 3.186269 35 H 4.980676 4.524541 4.789418 7.644816 3.214386 11 12 13 14 15 11 P 0.000000 12 O 5.718570 0.000000 13 C 5.848569 4.638595 0.000000 14 O 5.142912 5.074153 2.409531 0.000000 15 C 4.560675 3.808465 7.238993 6.634529 0.000000 16 O 1.596198 7.029276 6.470617 5.354268 5.759201 17 O 1.592236 5.853372 7.002046 6.125616 3.622957 18 O 1.480414 6.006276 5.946545 5.808249 5.286269 19 O 4.166306 4.779404 7.873836 7.359259 1.430487 20 H 4.279440 4.012636 3.975297 2.300981 4.598878 21 H 2.891278 4.219706 5.694485 4.475552 2.705755 22 H 6.016326 2.465131 4.549308 3.941667 4.327956 23 H 4.742330 2.180429 2.590776 3.182259 4.800410 24 H 6.162521 2.083926 6.309353 6.055616 2.718496 25 H 5.682874 4.289383 6.040032 4.525200 3.950387 26 H 4.680434 2.564500 6.284060 6.408222 2.105145 27 H 5.946119 0.969864 5.224322 5.884270 3.868551 28 H 6.864903 5.124440 1.095254 2.744641 7.971649 29 H 5.790180 5.543224 1.093897 2.700116 7.849660 30 H 5.902540 4.113141 1.093514 3.311648 6.994664 31 H 5.653618 3.997789 7.925263 7.409450 1.100442 32 H 4.499880 4.261534 7.265531 6.303203 1.094250 33 H 2.126457 7.671115 6.755052 5.835852 6.563925 34 H 2.158391 5.370780 7.096534 6.457495 2.974592 35 H 4.674336 5.626757 8.715988 8.026959 1.959467 16 17 18 19 20 16 O 0.000000 17 O 2.470382 0.000000 18 O 2.591440 2.619222 0.000000 19 O 5.401425 2.994992 4.706500 0.000000 20 H 4.732136 4.699448 5.307885 5.469990 0.000000 21 H 3.666301 2.550044 4.113567 3.229794 2.479020 22 H 6.898924 6.130682 6.788290 5.589439 2.565129 23 H 5.827860 5.430096 4.998016 5.544167 2.925504 24 H 7.372913 5.777224 6.780977 4.036111 4.294989 25 H 6.208764 5.418446 6.855205 5.167151 2.404082 26 H 6.177849 4.307431 4.875363 2.510540 4.887821 27 H 7.373335 6.016148 6.049165 4.659728 4.856169 28 H 7.419299 7.969389 7.029245 8.725108 4.472977 29 H 6.243086 7.112213 5.768485 8.339151 4.524400 30 H 6.755244 6.998482 5.811507 7.582787 4.427295 31 H 6.856201 4.684132 6.316651 2.095982 5.347120 32 H 5.454906 3.511151 5.491139 2.094227 4.111405 33 H 0.972365 3.159686 2.573125 6.100013 5.510873 34 H 3.357868 0.976991 2.806202 2.155341 4.931823 35 H 5.722893 3.282229 5.318143 0.968824 6.034221 21 22 23 24 25 21 H 0.000000 22 H 3.758605 0.000000 23 H 3.894164 2.745034 0.000000 24 H 3.915368 2.529845 3.837418 0.000000 25 H 2.902887 2.354456 4.405744 3.394679 0.000000 26 H 3.628436 4.243695 3.768958 2.618174 4.943773 27 H 4.722893 3.410938 2.813483 2.420189 5.100362 28 H 6.459454 4.764133 3.291009 6.744732 6.362620 29 H 6.112936 5.501116 3.415794 7.204509 6.767982 30 H 5.819220 4.589432 2.257450 5.992336 6.321566 31 H 3.694810 4.590100 5.398951 2.496070 4.316961 32 H 2.169244 4.144073 4.983520 3.023345 3.199597 33 H 4.577472 7.681842 6.354060 8.171841 7.128979 34 H 2.676976 5.963486 5.257919 5.249694 5.459380 35 H 3.683094 6.222588 6.414687 4.635758 5.486175 26 27 28 29 30 26 H 0.000000 27 H 2.209491 0.000000 28 H 7.053737 5.765968 0.000000 29 H 6.918479 6.066327 1.763419 0.000000 30 H 5.759853 4.544860 1.785560 1.780991 0.000000 31 H 2.435675 3.958531 8.580486 8.623643 7.620175 32 H 3.044546 4.539125 7.953011 7.859349 7.183997 33 H 6.805355 7.962895 7.727600 6.383413 7.023764 34 H 3.525350 5.407434 8.066590 7.302059 6.952227 35 H 3.420991 5.537645 9.554147 9.168010 8.479662 31 32 33 34 35 31 H 0.000000 32 H 1.770373 0.000000 33 H 7.662113 6.342140 0.000000 34 H 3.992245 3.127934 3.977138 0.000000 35 H 2.382615 2.300320 6.439174 2.578172 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313957 0.021616 0.734520 2 6 0 0.192696 0.020044 0.462193 3 6 0 -1.769277 1.502871 0.825588 4 7 0 -2.057467 -0.712642 -0.264857 5 8 0 0.473541 0.712592 -0.753509 6 8 0 0.672910 -1.287407 0.302265 7 6 0 -1.306144 2.333572 -0.385832 8 8 0 -1.211525 2.148030 1.969383 9 6 0 -2.712097 -1.887170 0.038242 10 6 0 0.183381 2.103804 -0.722753 11 15 0 2.217248 -1.533860 -0.113417 12 8 0 -2.136927 1.914836 -1.473451 13 6 0 -3.457534 -2.518500 -1.129822 14 8 0 -2.693258 -2.391644 1.151762 15 6 0 1.175597 2.899750 0.127029 16 8 0 2.654635 -2.598610 0.992408 17 8 0 2.985368 -0.228728 0.378353 18 8 0 2.450597 -1.961830 -1.511278 19 8 0 2.470045 2.614132 -0.410671 20 1 0 -1.521879 -0.483966 1.683875 21 1 0 0.719207 0.500747 1.292190 22 1 0 -2.867268 1.534608 0.850102 23 1 0 -2.226702 -0.238819 -1.144852 24 1 0 -1.481964 3.394656 -0.160476 25 1 0 -1.497557 1.665345 2.760668 26 1 0 0.358287 2.434906 -1.756467 27 1 0 -1.780110 2.290449 -2.293350 28 1 0 -4.523191 -2.581752 -0.884965 29 1 0 -3.091678 -3.541320 -1.258659 30 1 0 -3.333931 -1.974726 -2.070461 31 1 0 0.938157 3.970953 0.042649 32 1 0 1.115015 2.630930 1.186014 33 1 0 3.026675 -3.383212 0.554825 34 1 0 2.901764 0.508009 -0.257839 35 1 0 3.129643 3.042706 0.154903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785145 0.3222392 0.2118329 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.7943519133 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65838773 A.U. after 12 cycles Convg = 0.6534D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015164159 RMS 0.002230180 Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 2.93D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00324 0.00486 0.00624 0.00848 0.01094 Eigenvalues --- 0.01313 0.01338 0.01367 0.01523 0.01554 Eigenvalues --- 0.02102 0.02223 0.02758 0.03224 0.03320 Eigenvalues --- 0.03787 0.04386 0.04693 0.04929 0.05002 Eigenvalues --- 0.05253 0.05374 0.05634 0.05712 0.05820 Eigenvalues --- 0.06024 0.06424 0.06692 0.06856 0.07284 Eigenvalues --- 0.07324 0.07447 0.08089 0.08319 0.10124 Eigenvalues --- 0.10459 0.11220 0.11895 0.13471 0.14112 Eigenvalues --- 0.14807 0.15262 0.15721 0.15800 0.15935 Eigenvalues --- 0.15971 0.16007 0.16023 0.16050 0.16100 Eigenvalues --- 0.16487 0.17162 0.17720 0.18893 0.20612 Eigenvalues --- 0.21206 0.21953 0.22381 0.22873 0.24474 Eigenvalues --- 0.25161 0.25197 0.25714 0.26201 0.26393 Eigenvalues --- 0.27140 0.28493 0.29918 0.34109 0.34237 Eigenvalues --- 0.34287 0.34403 0.34483 0.34488 0.34618 Eigenvalues --- 0.34651 0.34728 0.35165 0.37726 0.38515 Eigenvalues --- 0.40276 0.41119 0.41986 0.42529 0.45189 Eigenvalues --- 0.50118 0.51221 0.51381 0.51514 0.57385 Eigenvalues --- 0.62338 0.65064 0.77038 0.77902 0.86495 Eigenvalues --- 0.93501 0.97629 1.01574 1.169081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.58358 -0.58358 Cosine: 0.941 > 0.500 Length: 1.063 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03899142 RMS(Int)= 0.00182087 Iteration 2 RMS(Cart)= 0.00222905 RMS(Int)= 0.00038383 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00038378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89330 0.00011 -0.00220 0.00201 -0.00015 2.89315 R2 2.93348 0.00011 -0.00264 -0.00411 -0.00671 2.92677 R3 2.73240 -0.00065 -0.00015 -0.00364 -0.00379 2.72861 R4 2.07020 0.00042 -0.00020 0.00007 -0.00014 2.07006 R5 2.69671 -0.00222 0.00137 0.00053 0.00188 2.69859 R6 2.64940 -0.00237 0.00233 -0.00193 0.00040 2.64980 R7 2.06766 0.00079 0.00227 0.00218 0.00445 2.07211 R8 2.91048 0.00032 0.00026 -0.00169 -0.00141 2.90907 R9 2.69615 0.00003 -0.00074 0.00082 0.00007 2.69622 R10 2.07629 -0.00027 -0.00013 -0.00117 -0.00130 2.07499 R11 2.60476 -0.00571 -0.00225 -0.00855 -0.01080 2.59396 R12 1.91557 -0.00200 -0.00055 -0.00371 -0.00426 1.91131 R13 2.68621 -0.00133 0.00203 0.00800 0.00999 2.69620 R14 3.05792 0.00752 0.00721 0.01861 0.02581 3.08373 R15 2.91839 -0.00045 0.00231 -0.00582 -0.00356 2.91483 R16 2.70466 -0.00029 0.00057 -0.00403 -0.00346 2.70120 R17 2.07663 0.00045 0.00028 0.00117 0.00146 2.07809 R18 1.83306 0.00014 -0.00011 0.00031 0.00020 1.83326 R19 2.87749 -0.00107 -0.00035 0.00035 -0.00001 2.87749 R20 2.31040 0.00182 0.00039 0.00102 0.00142 2.31182 R21 2.89082 0.00108 -0.00201 0.00579 0.00378 2.89460 R22 2.07766 -0.00040 -0.00047 -0.00185 -0.00231 2.07534 R23 3.01638 0.01008 0.00903 0.00984 0.01887 3.03525 R24 3.00889 0.01432 0.00818 0.02055 0.02873 3.03762 R25 2.79758 -0.00313 -0.00082 -0.00190 -0.00273 2.79485 R26 1.83278 0.00001 -0.00021 0.00027 0.00006 1.83284 R27 2.06973 -0.00029 -0.00012 -0.00158 -0.00170 2.06803 R28 2.06717 0.00007 0.00006 0.00059 0.00065 2.06781 R29 2.06644 0.00018 -0.00013 0.00026 0.00013 2.06657 R30 2.70323 0.00164 -0.00167 0.00141 -0.00026 2.70297 R31 2.07953 -0.00021 0.00022 -0.00142 -0.00120 2.07834 R32 2.06783 0.00025 0.00100 0.00154 0.00254 2.07037 R33 1.83750 -0.00189 -0.00001 0.00128 0.00127 1.83877 R34 1.84625 0.00425 0.00133 0.01407 0.01540 1.86165 R35 1.83081 0.00072 -0.00028 0.00126 0.00098 1.83179 A1 1.87554 -0.00051 -0.00171 0.00870 0.00675 1.88229 A2 1.96336 0.00048 0.00148 -0.00063 0.00092 1.96428 A3 1.91818 -0.00061 -0.00525 -0.01351 -0.01870 1.89948 A4 1.95442 -0.00013 0.00440 -0.00489 -0.00045 1.95397 A5 1.91120 0.00006 -0.00182 -0.00024 -0.00203 1.90917 A6 1.84108 0.00071 0.00271 0.00994 0.01261 1.85369 A7 1.92271 0.00031 -0.00584 0.00946 0.00337 1.92608 A8 1.93725 0.00595 -0.00277 -0.00297 -0.00560 1.93165 A9 1.91575 -0.00098 -0.00274 0.00290 0.00015 1.91590 A10 1.86292 -0.00456 0.00394 -0.00485 -0.00082 1.86210 A11 1.91592 0.00077 0.00670 -0.00303 0.00369 1.91962 A12 1.90860 -0.00158 0.00112 -0.00182 -0.00077 1.90783 A13 1.96094 -0.00015 -0.00048 -0.00453 -0.00527 1.95567 A14 1.94320 -0.00058 -0.00156 0.00014 -0.00141 1.94179 A15 1.89863 0.00031 -0.00055 -0.00098 -0.00141 1.89721 A16 1.84328 0.00037 -0.00107 -0.00160 -0.00262 1.84066 A17 1.87808 0.00002 0.00087 0.00441 0.00535 1.88343 A18 1.93876 0.00003 0.00296 0.00275 0.00567 1.94443 A19 2.12344 -0.00118 -0.00310 0.00325 -0.00276 2.12068 A20 2.03588 0.00107 0.00150 0.00624 0.00481 2.04070 A21 2.10587 0.00021 0.00172 0.01545 0.01427 2.12015 A22 2.00024 -0.00029 0.00039 0.00995 0.00981 2.01006 A23 2.09235 -0.01516 0.00108 -0.00796 -0.00688 2.08546 A24 1.96209 -0.00071 0.00843 -0.00547 0.00258 1.96467 A25 1.83938 0.00006 -0.00098 0.00555 0.00461 1.84399 A26 1.88745 0.00005 -0.00248 -0.00049 -0.00287 1.88458 A27 1.92895 0.00037 0.00150 0.00432 0.00583 1.93478 A28 1.92060 0.00018 -0.00432 -0.00688 -0.01106 1.90955 A29 1.92353 0.00004 -0.00210 0.00354 0.00140 1.92493 A30 1.88987 -0.00094 -0.00403 -0.00488 -0.00891 1.88095 A31 2.00106 0.00147 0.00085 0.00459 0.00539 2.00645 A32 2.14665 -0.00120 -0.00018 -0.00575 -0.00598 2.14068 A33 2.13544 -0.00026 -0.00067 0.00128 0.00056 2.13600 A34 1.92539 0.00128 0.00640 0.00459 0.01052 1.93591 A35 1.97018 -0.00349 -0.01009 -0.01118 -0.02109 1.94909 A36 1.81515 0.00006 0.00220 -0.00252 -0.00019 1.81496 A37 2.01195 0.00154 0.00208 -0.00799 -0.00583 2.00612 A38 1.88994 -0.00043 -0.00220 0.00437 0.00221 1.89215 A39 1.83632 0.00099 0.00163 0.01461 0.01620 1.85251 A40 1.75701 0.00253 0.00254 -0.00476 -0.00224 1.75477 A41 1.82991 -0.00466 -0.00105 -0.00396 -0.00503 1.82488 A42 2.02308 -0.00077 -0.00198 -0.00048 -0.00247 2.02061 A43 1.77278 -0.00072 -0.00328 -0.00365 -0.00695 1.76583 A44 2.00218 -0.00002 -0.00325 0.00275 -0.00049 2.00168 A45 2.04042 0.00330 0.00646 0.00784 0.01430 2.05472 A46 1.89183 0.00009 0.00092 0.00106 0.00198 1.89382 A47 1.90580 -0.00021 -0.00003 0.00156 0.00153 1.90733 A48 1.89050 0.00017 0.00002 -0.00198 -0.00196 1.88854 A49 1.98051 0.00033 -0.00003 -0.00035 -0.00038 1.98013 A50 1.87313 0.00011 0.00029 0.00245 0.00275 1.87587 A51 1.90816 -0.00014 0.00033 0.00035 0.00069 1.90885 A52 1.90270 -0.00027 -0.00057 -0.00189 -0.00247 1.90023 A53 1.84859 0.00091 -0.00617 0.00349 -0.00271 1.84588 A54 1.90069 -0.00073 -0.00391 -0.00158 -0.00553 1.89515 A55 1.95397 -0.00042 0.00042 -0.00247 -0.00205 1.95193 A56 1.93991 0.00032 0.00066 -0.00548 -0.00490 1.93501 A57 1.94424 -0.00052 0.00644 0.00702 0.01346 1.95769 A58 1.87696 0.00041 0.00236 -0.00125 0.00110 1.87805 A59 1.90850 -0.00019 -0.00422 0.00111 -0.00310 1.90540 A60 1.95596 0.00323 0.00050 0.00848 0.00898 1.96494 A61 1.88422 0.00028 0.00345 0.00747 0.01092 1.89514 D1 -1.03285 -0.00098 -0.02194 0.02508 0.00322 -1.02963 D2 -3.09241 0.00079 -0.02138 0.02696 0.00560 -3.08681 D3 1.07884 -0.00045 -0.01914 0.02924 0.01009 1.08893 D4 1.12619 -0.00120 -0.01662 0.02463 0.00807 1.13426 D5 -0.93337 0.00057 -0.01606 0.02651 0.01045 -0.92292 D6 -3.04530 -0.00067 -0.01382 0.02879 0.01494 -3.03036 D7 -3.11129 -0.00041 -0.01573 0.02783 0.01217 -3.09911 D8 1.11234 0.00135 -0.01517 0.02971 0.01455 1.12689 D9 -0.99959 0.00012 -0.01293 0.03199 0.01904 -0.98055 D10 0.89860 0.00036 0.00631 0.00808 0.01437 0.91297 D11 -1.16493 0.00038 0.00906 0.01302 0.02209 -1.14283 D12 2.97611 0.00050 0.00673 0.01014 0.01685 2.99296 D13 -1.26588 0.00021 0.00278 0.00599 0.00875 -1.25713 D14 2.95377 0.00023 0.00552 0.01093 0.01647 2.97025 D15 0.81163 0.00035 0.00319 0.00804 0.01123 0.82286 D16 2.98150 -0.00063 -0.00205 -0.00319 -0.00527 2.97624 D17 0.91797 -0.00061 0.00070 0.00175 0.00246 0.92043 D18 -1.22417 -0.00049 -0.00163 -0.00114 -0.00278 -1.22696 D19 1.96878 0.00055 -0.02122 -0.01583 -0.03685 1.93193 D20 -1.37431 0.00115 -0.02035 0.12401 0.10361 -1.27070 D21 -2.19988 0.00013 -0.01920 -0.00854 -0.02771 -2.22759 D22 0.74021 0.00074 -0.01833 0.13131 0.11275 0.85296 D23 -0.12223 0.00057 -0.01739 -0.00536 -0.02259 -0.14482 D24 2.81787 0.00118 -0.01651 0.13449 0.11786 2.93573 D25 1.14922 0.00013 0.00838 -0.04412 -0.03590 1.11332 D26 -3.02913 0.00472 0.00412 -0.04527 -0.04125 -3.07039 D27 -0.96237 0.00065 0.01117 -0.05183 -0.04066 -1.00303 D28 3.05546 -0.00091 0.00216 -0.00190 0.00018 3.05564 D29 0.95996 -0.00186 0.00838 -0.00870 -0.00021 0.95974 D30 -1.11159 0.00065 -0.00231 -0.00139 -0.00372 -1.11531 D31 -0.82088 0.00053 0.01992 -0.02667 -0.00668 -0.82756 D32 1.28146 0.00063 0.02580 -0.02092 0.00491 1.28636 D33 -2.94476 0.00073 0.02164 -0.01419 0.00751 -2.93726 D34 1.30075 -0.00002 0.01702 -0.03017 -0.01313 1.28762 D35 -2.88010 0.00007 0.02289 -0.02442 -0.00154 -2.88164 D36 -0.82314 0.00017 0.01874 -0.01769 0.00106 -0.82207 D37 -2.91038 0.00022 0.02033 -0.02563 -0.00525 -2.91564 D38 -0.80805 0.00032 0.02620 -0.01988 0.00633 -0.80172 D39 1.24892 0.00042 0.02204 -0.01315 0.00894 1.25785 D40 -1.03095 -0.00024 -0.00211 -0.00822 -0.01044 -1.04139 D41 3.11918 0.00004 0.00007 -0.00176 -0.00158 3.11760 D42 1.08797 -0.00022 -0.00183 -0.00746 -0.00929 1.07868 D43 3.13009 -0.00010 0.00397 0.04028 0.04454 -3.10855 D44 -0.01889 0.00017 0.00433 0.05805 0.06263 0.04374 D45 0.19797 -0.00082 0.00312 -0.10398 -0.10111 0.09686 D46 -2.95101 -0.00055 0.00348 -0.08621 -0.08302 -3.03403 D47 -1.01752 0.00037 0.01880 0.01765 0.03657 -0.98095 D48 1.26148 0.00065 0.01874 0.00116 0.01991 1.28139 D49 -3.04072 0.00026 0.01730 0.01183 0.02923 -3.01148 D50 2.26428 -0.00058 -0.01995 0.01992 -0.00002 2.26426 D51 0.42929 0.00061 -0.01699 0.02644 0.00943 0.43872 D52 -1.84818 0.00077 -0.02328 0.01966 -0.00361 -1.85179 D53 0.83492 -0.00074 -0.03121 0.01587 -0.01537 0.81955 D54 -1.42178 0.00165 -0.02470 0.03428 0.00961 -1.41217 D55 2.81074 -0.00025 -0.02650 0.01764 -0.00886 2.80188 D56 -1.21492 -0.00061 -0.03624 0.00953 -0.02674 -1.24165 D57 2.81156 0.00178 -0.02973 0.02795 -0.00175 2.80981 D58 0.76090 -0.00012 -0.03153 0.01131 -0.02022 0.74068 D59 2.93982 -0.00103 -0.03170 0.00681 -0.02493 2.91488 D60 0.68311 0.00137 -0.02519 0.02523 0.00005 0.68317 D61 -1.36755 -0.00053 -0.02699 0.00859 -0.01842 -1.38597 D62 -2.96532 0.00018 0.00376 -0.01436 -0.01045 -2.97577 D63 -0.84136 -0.00043 0.01411 -0.01516 -0.00120 -0.84256 D64 1.28536 0.00007 0.00826 -0.01856 -0.01031 1.27506 D65 -2.08656 0.00013 -0.00106 -0.00464 -0.00569 -2.09225 D66 2.16202 0.00002 -0.00141 -0.00731 -0.00870 2.15332 D67 0.04673 0.00003 -0.00067 -0.00328 -0.00394 0.04279 D68 1.06237 -0.00014 -0.00142 -0.02226 -0.02369 1.03867 D69 -0.97223 -0.00025 -0.00177 -0.02493 -0.02671 -0.99894 D70 -3.08752 -0.00025 -0.00103 -0.02090 -0.02195 -3.10947 D71 0.97812 -0.00118 0.01736 -0.05714 -0.03979 0.93833 D72 3.06582 -0.00067 0.01256 -0.06249 -0.04989 3.01594 D73 -1.14419 -0.00089 0.01321 -0.06657 -0.05333 -1.19752 D74 -3.07053 -0.00120 0.01903 -0.06821 -0.04926 -3.11979 D75 -0.98282 -0.00069 0.01423 -0.07355 -0.05936 -1.04218 D76 1.09035 -0.00091 0.01488 -0.07763 -0.06281 1.02754 D77 -0.98995 -0.00017 0.01860 -0.05724 -0.03863 -1.02858 D78 1.09775 0.00034 0.01380 -0.06258 -0.04873 1.04903 D79 -3.11226 0.00012 0.01446 -0.06667 -0.05217 3.11875 D80 2.19553 0.00208 0.02641 0.04703 0.07344 2.26897 D81 -2.20721 -0.00232 0.02515 0.04058 0.06573 -2.14148 D82 0.01057 0.00129 0.02889 0.04941 0.07831 0.08888 D83 -1.43022 0.00351 0.03259 0.12110 0.15370 -1.27653 D84 3.02970 0.00234 0.03123 0.12851 0.15972 -3.09377 D85 0.83705 0.00089 0.03392 0.12298 0.15692 0.99397 D86 -3.05635 0.00002 0.01151 -0.01102 0.00051 -3.05584 D87 1.16505 0.00018 0.01954 -0.00829 0.01125 1.17630 D88 -0.92780 -0.00020 0.01186 -0.00773 0.00412 -0.92368 Item Value Threshold Converged? Maximum Force 0.015164 0.002500 NO RMS Force 0.002230 0.001667 NO Maximum Displacement 0.223460 0.010000 NO RMS Displacement 0.039316 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530986 0.000000 3 C 1.548779 2.489193 0.000000 4 N 1.443919 2.474660 2.481088 0.000000 5 O 2.429858 1.428032 2.862591 2.953717 0.000000 6 O 2.413720 1.402215 3.743068 2.835939 2.270610 7 C 2.561009 2.890672 1.539413 3.124218 2.446717 8 O 2.456964 2.951444 1.426778 3.723116 3.494151 9 C 2.457776 3.477247 3.604886 1.372663 4.174989 10 C 2.946479 2.409957 2.563487 3.616433 1.426769 11 P 3.957812 2.623320 5.108509 4.358447 2.915589 12 O 3.021430 3.588564 2.366522 2.884404 2.994510 13 C 3.806599 4.692793 4.795406 2.442731 5.085481 14 O 2.794956 3.802122 3.997215 2.278782 4.815752 15 C 3.845711 3.066849 3.324136 4.850896 2.448730 16 O 4.773830 3.645573 6.050016 5.232523 4.341405 17 O 4.326782 2.811365 5.089783 5.115555 2.919028 18 O 4.815956 3.599608 5.945244 4.843686 3.411590 19 O 4.688959 3.523035 4.527230 5.584081 2.735696 20 H 1.095428 2.150950 2.173716 2.041539 3.363313 21 H 2.163813 1.096513 2.734308 3.407044 2.076538 22 H 2.166796 3.438129 1.098036 2.633930 3.810259 23 H 2.104857 2.872843 2.706950 1.011423 2.845785 24 H 3.485444 3.819829 2.150374 4.136589 3.374787 25 H 2.609282 3.278937 1.954926 3.884616 4.124148 26 H 3.840194 3.290194 3.471414 4.216513 1.999837 27 H 3.814099 4.101576 3.219676 3.628389 3.191563 28 H 4.445959 5.534566 5.249198 3.156650 5.982376 29 H 4.432421 5.086014 5.614813 3.166188 5.531332 30 H 3.991916 4.755062 4.809853 2.549102 4.831339 31 H 4.613741 4.060874 3.770253 5.569206 3.375151 32 H 3.584467 2.887598 3.080365 4.820069 2.809117 33 H 5.560519 4.458209 6.887313 5.845153 5.016509 34 H 4.245721 2.736382 4.774070 5.026943 2.402717 35 H 5.371834 4.193765 5.157982 6.386506 3.610513 6 7 8 9 10 6 O 0.000000 7 C 4.183686 0.000000 8 O 4.250790 2.361486 0.000000 9 C 3.401732 4.454373 4.720930 0.000000 10 C 3.587904 1.542460 3.022266 4.968472 0.000000 11 P 1.631840 5.251988 5.443172 4.909966 4.233437 12 O 4.621531 1.429413 3.571968 4.124291 2.447901 13 C 4.473551 5.358680 6.051787 1.522700 5.877284 14 O 3.612251 5.134258 4.832104 1.223360 5.636524 15 C 4.235859 2.591937 3.082569 6.145608 1.531755 16 O 2.490322 6.495010 6.208028 5.458449 5.615838 17 O 2.562306 5.081587 5.065235 5.918975 3.846814 18 O 2.636088 5.822892 6.505650 5.356305 4.732926 19 O 4.325723 3.782771 4.359618 6.822980 2.362714 20 H 2.700098 3.494833 2.659948 2.475081 3.917657 21 H 2.045835 3.230263 2.621877 4.341138 2.665387 22 H 4.554285 2.148316 2.094051 3.529291 3.481015 23 H 3.327563 2.842798 4.079655 2.087338 3.349386 24 H 5.172946 1.099678 2.476072 5.419672 2.171590 25 H 4.401679 3.216563 0.970121 4.642198 3.883361 26 H 4.268250 2.157632 4.045401 5.563955 1.098224 27 H 5.069972 1.965727 4.300848 4.865665 2.527158 28 H 5.424487 5.912507 6.482935 2.148663 6.638224 29 H 4.559872 6.185342 6.800780 2.134735 6.507200 30 H 4.646463 5.055244 6.169356 2.200006 5.532803 31 H 5.290663 2.826103 3.438564 6.900101 2.151661 32 H 4.089998 2.868204 2.437062 6.014060 2.189764 33 H 3.203341 7.266195 7.130953 5.965418 6.342934 34 H 2.868640 4.497154 4.792243 6.010251 3.118351 35 H 4.957691 4.526022 4.745692 7.593780 3.218976 11 12 13 14 15 11 P 0.000000 12 O 5.740303 0.000000 13 C 5.781480 4.649075 0.000000 14 O 5.126148 5.055144 2.410525 0.000000 15 C 4.585581 3.807453 7.217125 6.611590 0.000000 16 O 1.606184 7.054158 6.392603 5.332207 5.801085 17 O 1.607438 5.891810 6.958620 6.105777 3.657523 18 O 1.478971 6.024641 5.872615 5.796452 5.301557 19 O 4.143362 4.787743 7.815861 7.301206 1.430350 20 H 4.274313 4.012821 3.984297 2.294972 4.584480 21 H 2.896609 4.247815 5.667003 4.446866 2.734457 22 H 6.024190 2.471054 4.586921 3.921478 4.319112 23 H 4.664393 2.209342 2.597685 3.182688 4.765381 24 H 6.171565 2.083915 6.321714 6.033680 2.700435 25 H 5.677295 4.285390 6.058699 4.512634 3.928157 26 H 4.695488 2.562617 6.247393 6.378314 2.118419 27 H 5.977466 0.969895 5.228737 5.868282 3.873039 28 H 6.804098 5.144932 1.094354 2.738512 7.968174 29 H 5.685691 5.546195 1.094239 2.708275 7.803534 30 H 5.840911 4.131311 1.093583 3.312736 6.975624 31 H 5.671740 4.001266 7.921459 7.408570 1.099810 32 H 4.571983 4.236248 7.248669 6.284478 1.095595 33 H 2.133798 7.715025 6.724703 5.872583 6.592286 34 H 2.184167 5.317934 7.001870 6.353879 2.885301 35 H 4.652861 5.637590 8.661684 7.972979 1.967042 16 17 18 19 20 16 O 0.000000 17 O 2.482826 0.000000 18 O 2.598377 2.642610 0.000000 19 O 5.392443 2.980465 4.687106 0.000000 20 H 4.728719 4.683208 5.304250 5.416755 0.000000 21 H 3.674670 2.547086 4.118579 3.202617 2.456875 22 H 6.907226 6.139211 6.795488 5.568471 2.559846 23 H 5.758548 5.376368 4.906368 5.473161 2.941189 24 H 7.391355 5.794184 6.783801 4.030258 4.286222 25 H 6.211838 5.396528 6.846252 5.113488 2.395923 26 H 6.205218 4.351457 4.879556 2.542109 4.876162 27 H 7.408746 6.068800 6.077313 4.685686 4.858646 28 H 7.343391 7.935412 6.957195 8.684662 4.494972 29 H 6.122630 7.031691 5.659454 8.249758 4.516044 30 H 6.686572 6.964915 5.739172 7.533782 4.439467 31 H 6.898446 4.710710 6.314817 2.091939 5.362941 32 H 5.546210 3.589590 5.551642 2.104472 4.095340 33 H 0.973037 3.146850 2.580558 6.068999 5.544349 34 H 3.383784 0.985142 2.896877 2.070010 4.797263 35 H 5.716078 3.259920 5.298600 0.969344 5.985278 21 22 23 24 25 21 H 0.000000 22 H 3.764326 0.000000 23 H 3.867728 2.822000 0.000000 24 H 3.933277 2.534945 3.860895 0.000000 25 H 2.886687 2.348610 4.436460 3.386553 0.000000 26 H 3.659943 4.245158 3.712458 2.616923 4.935307 27 H 4.759225 3.416268 2.821381 2.417728 5.096050 28 H 6.446936 4.821611 3.325678 6.779406 6.407117 29 H 6.055132 5.525472 3.395987 7.200000 6.765791 30 H 5.801297 4.635149 2.261963 6.010510 6.342648 31 H 3.742650 4.615737 5.384839 2.504784 4.344402 32 H 2.222810 4.098851 4.953188 2.960884 3.146063 33 H 4.591152 7.717541 6.313953 8.197023 7.149348 34 H 2.538301 5.845311 5.127384 5.144727 5.288186 35 H 3.658906 6.205442 6.351082 4.634376 5.436798 26 27 28 29 30 26 H 0.000000 27 H 2.213035 0.000000 28 H 7.031474 5.777731 0.000000 29 H 6.862591 6.064842 1.764750 0.000000 30 H 5.723507 4.554939 1.785317 1.779758 0.000000 31 H 2.426698 3.953186 8.601072 8.594248 7.613572 32 H 3.054582 4.522065 7.949823 7.824247 7.169339 33 H 6.827866 8.012625 7.697123 6.314269 6.996172 34 H 3.504109 5.386641 7.974350 7.188972 6.874767 35 H 3.452558 5.563972 9.518760 9.079839 8.434160 31 32 33 34 35 31 H 0.000000 32 H 1.771658 0.000000 33 H 7.685997 6.422504 0.000000 34 H 3.899643 3.054447 4.008200 0.000000 35 H 2.390775 2.320239 6.402799 2.492202 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315067 -0.023458 0.736759 2 6 0 0.190525 0.034451 0.465176 3 6 0 -1.837103 1.431775 0.828900 4 7 0 -2.027810 -0.790739 -0.257313 5 8 0 0.449539 0.740883 -0.748554 6 8 0 0.713721 -1.255921 0.299611 7 6 0 -1.425713 2.271876 -0.393712 8 8 0 -1.286509 2.108316 1.957986 9 6 0 -2.594858 -2.004004 0.043768 10 6 0 0.068427 2.115800 -0.743530 11 15 0 2.279839 -1.439930 -0.120291 12 8 0 -2.250314 1.817268 -1.469160 13 6 0 -3.270982 -2.705420 -1.126483 14 8 0 -2.570608 -2.482792 1.169283 15 6 0 1.022131 2.964130 0.103263 16 8 0 2.758471 -2.499923 0.987479 17 8 0 2.997956 -0.099409 0.400448 18 8 0 2.526327 -1.853911 -1.518582 19 8 0 2.333467 2.693641 -0.399861 20 1 0 -1.482634 -0.531112 1.692882 21 1 0 0.699673 0.527577 1.301797 22 1 0 -2.934150 1.410332 0.870259 23 1 0 -2.136865 -0.368788 -1.170024 24 1 0 -1.640030 3.326674 -0.168410 25 1 0 -1.545505 1.616542 2.753105 26 1 0 0.216502 2.436146 -1.783506 27 1 0 -1.924983 2.210363 -2.293982 28 1 0 -4.330492 -2.853337 -0.895893 29 1 0 -2.818018 -3.695029 -1.239871 30 1 0 -3.177754 -2.163262 -2.071626 31 1 0 0.761781 4.024156 -0.031433 32 1 0 0.933368 2.734182 1.170770 33 1 0 3.220370 -3.234924 0.547909 34 1 0 2.775831 0.686970 -0.149800 35 1 0 2.979423 3.151530 0.159341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3778255 0.3243688 0.2126109 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1908.2592697937 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66013381 A.U. after 12 cycles Convg = 0.9539D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012870860 RMS 0.001564852 Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 4.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00322 0.00483 0.00624 0.00886 0.00973 Eigenvalues --- 0.01314 0.01329 0.01386 0.01525 0.01581 Eigenvalues --- 0.02065 0.02226 0.02756 0.03212 0.03305 Eigenvalues --- 0.03785 0.04404 0.04727 0.05006 0.05057 Eigenvalues --- 0.05230 0.05378 0.05634 0.05748 0.05856 Eigenvalues --- 0.06042 0.06397 0.06781 0.06918 0.07261 Eigenvalues --- 0.07332 0.07461 0.08094 0.08389 0.10160 Eigenvalues --- 0.10580 0.11245 0.12121 0.13468 0.14008 Eigenvalues --- 0.14715 0.15356 0.15790 0.15871 0.15991 Eigenvalues --- 0.16004 0.16013 0.16044 0.16064 0.16276 Eigenvalues --- 0.16485 0.17175 0.17745 0.18849 0.20537 Eigenvalues --- 0.21231 0.22057 0.22448 0.23475 0.24651 Eigenvalues --- 0.25177 0.25425 0.25704 0.26282 0.26772 Eigenvalues --- 0.27150 0.28621 0.29773 0.34105 0.34247 Eigenvalues --- 0.34326 0.34398 0.34467 0.34489 0.34617 Eigenvalues --- 0.34652 0.34722 0.35265 0.37410 0.38563 Eigenvalues --- 0.39915 0.41042 0.41993 0.42501 0.45139 Eigenvalues --- 0.45999 0.51221 0.51327 0.51507 0.56911 Eigenvalues --- 0.62328 0.65098 0.76807 0.78048 0.87078 Eigenvalues --- 0.93484 0.98059 1.01574 1.129371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.807 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.16530 -0.16530 Cosine: 0.807 > 0.500 Length: 1.238 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03001611 RMS(Int)= 0.00031004 Iteration 2 RMS(Cart)= 0.00041125 RMS(Int)= 0.00009399 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89315 0.00084 -0.00003 0.00059 0.00058 2.89373 R2 2.92677 0.00095 -0.00111 0.00374 0.00262 2.92939 R3 2.72861 -0.00020 -0.00063 -0.00024 -0.00087 2.72774 R4 2.07006 0.00018 -0.00002 -0.00020 -0.00022 2.06984 R5 2.69859 -0.00335 0.00031 -0.00184 -0.00154 2.69705 R6 2.64980 -0.00338 0.00007 0.00038 0.00044 2.65025 R7 2.07211 -0.00041 0.00074 -0.00042 0.00031 2.07242 R8 2.90907 0.00085 -0.00023 0.00209 0.00186 2.91093 R9 2.69622 0.00072 0.00001 0.00175 0.00177 2.69799 R10 2.07499 -0.00008 -0.00021 -0.00034 -0.00056 2.07443 R11 2.59396 -0.00127 -0.00179 -0.00230 -0.00408 2.58987 R12 1.91131 -0.00064 -0.00070 -0.00091 -0.00161 1.90970 R13 2.69620 -0.00335 0.00165 -0.00255 -0.00089 2.69532 R14 3.08373 0.00101 0.00427 0.00733 0.01160 3.09533 R15 2.91483 0.00032 -0.00059 0.00043 -0.00017 2.91465 R16 2.70120 0.00000 -0.00057 0.00024 -0.00033 2.70087 R17 2.07809 0.00033 0.00024 0.00112 0.00136 2.07945 R18 1.83326 0.00027 0.00003 0.00029 0.00032 1.83359 R19 2.87749 -0.00124 -0.00000 -0.00301 -0.00301 2.87447 R20 2.31182 0.00176 0.00023 0.00201 0.00224 2.31406 R21 2.89460 0.00082 0.00062 0.00275 0.00338 2.89797 R22 2.07534 -0.00010 -0.00038 -0.00038 -0.00076 2.07459 R23 3.03525 0.00275 0.00312 0.00771 0.01083 3.04607 R24 3.03762 0.00276 0.00475 0.00501 0.00976 3.04737 R25 2.79485 -0.00237 -0.00045 -0.00223 -0.00268 2.79217 R26 1.83284 0.00002 0.00001 -0.00009 -0.00008 1.83276 R27 2.06803 0.00006 -0.00028 0.00013 -0.00015 2.06788 R28 2.06781 -0.00004 0.00011 -0.00009 0.00001 2.06783 R29 2.06657 0.00024 0.00002 0.00062 0.00064 2.06721 R30 2.70297 0.00123 -0.00004 0.00194 0.00189 2.70486 R31 2.07834 0.00028 -0.00020 0.00049 0.00029 2.07863 R32 2.07037 -0.00080 0.00042 -0.00124 -0.00082 2.06956 R33 1.83877 -0.00226 0.00021 -0.00258 -0.00237 1.83640 R34 1.86165 0.00004 0.00255 0.00250 0.00505 1.86669 R35 1.83179 0.00032 0.00016 0.00049 0.00065 1.83245 A1 1.88229 -0.00174 0.00112 -0.00346 -0.00242 1.87988 A2 1.96428 0.00058 0.00015 0.00544 0.00562 1.96989 A3 1.89948 0.00093 -0.00309 0.00123 -0.00184 1.89763 A4 1.95397 0.00072 -0.00007 0.00204 0.00197 1.95595 A5 1.90917 0.00039 -0.00034 0.00086 0.00055 1.90972 A6 1.85369 -0.00080 0.00208 -0.00610 -0.00403 1.84966 A7 1.92608 0.00155 0.00056 -0.00495 -0.00448 1.92159 A8 1.93165 0.00566 -0.00093 0.00794 0.00705 1.93869 A9 1.91590 -0.00038 0.00003 -0.00654 -0.00652 1.90938 A10 1.86210 -0.00489 -0.00014 0.00002 -0.00006 1.86204 A11 1.91962 -0.00045 0.00061 -0.00026 0.00033 1.91995 A12 1.90783 -0.00161 -0.00013 0.00409 0.00397 1.91179 A13 1.95567 0.00017 -0.00087 0.00634 0.00536 1.96103 A14 1.94179 -0.00039 -0.00023 0.00104 0.00078 1.94257 A15 1.89721 0.00031 -0.00023 -0.00280 -0.00299 1.89422 A16 1.84066 0.00028 -0.00043 0.00500 0.00458 1.84524 A17 1.88343 0.00008 0.00088 -0.00647 -0.00555 1.87788 A18 1.94443 -0.00044 0.00094 -0.00312 -0.00219 1.94224 A19 2.12068 0.00060 -0.00046 0.00166 0.00050 2.12118 A20 2.04070 0.00047 0.00080 0.00421 0.00430 2.04499 A21 2.12015 -0.00106 0.00236 -0.00500 -0.00335 2.11680 A22 2.01006 -0.00085 0.00162 -0.00487 -0.00338 2.00667 A23 2.08546 -0.01287 -0.00114 -0.00499 -0.00613 2.07933 A24 1.96467 -0.00111 0.00043 0.00471 0.00502 1.96969 A25 1.84399 0.00078 0.00076 -0.00417 -0.00337 1.84063 A26 1.88458 -0.00016 -0.00047 -0.00238 -0.00283 1.88175 A27 1.93478 -0.00016 0.00096 -0.00360 -0.00262 1.93216 A28 1.90955 0.00068 -0.00183 0.00158 -0.00021 1.90934 A29 1.92493 -0.00004 0.00023 0.00382 0.00404 1.92896 A30 1.88095 0.00074 -0.00147 0.00242 0.00095 1.88190 A31 2.00645 0.00035 0.00089 0.00150 0.00239 2.00884 A32 2.14068 0.00071 -0.00099 0.00280 0.00181 2.14248 A33 2.13600 -0.00106 0.00009 -0.00424 -0.00416 2.13184 A34 1.93591 0.00138 0.00174 -0.00164 -0.00000 1.93591 A35 1.94909 -0.00241 -0.00349 0.00059 -0.00285 1.94624 A36 1.81496 -0.00052 -0.00003 -0.00349 -0.00349 1.81147 A37 2.00612 0.00088 -0.00096 0.00050 -0.00047 2.00565 A38 1.89215 -0.00014 0.00037 -0.00053 -0.00015 1.89201 A39 1.85251 0.00070 0.00268 0.00441 0.00708 1.85959 A40 1.75477 0.00069 -0.00037 -0.00363 -0.00401 1.75076 A41 1.82488 -0.00157 -0.00083 0.00640 0.00554 1.83041 A42 2.02061 -0.00054 -0.00041 -0.00531 -0.00579 2.01482 A43 1.76583 0.00086 -0.00115 -0.00633 -0.00746 1.75837 A44 2.00168 0.00012 -0.00008 -0.00387 -0.00396 1.99773 A45 2.05472 0.00052 0.00236 0.01114 0.01350 2.06822 A46 1.89382 -0.00040 0.00033 -0.00119 -0.00086 1.89295 A47 1.90733 -0.00050 0.00025 -0.00388 -0.00363 1.90370 A48 1.88854 0.00051 -0.00032 0.00360 0.00327 1.89181 A49 1.98013 0.00033 -0.00006 0.00211 0.00204 1.98217 A50 1.87587 -0.00005 0.00045 -0.00040 0.00006 1.87593 A51 1.90885 -0.00010 0.00011 -0.00141 -0.00130 1.90755 A52 1.90023 -0.00020 -0.00041 -0.00007 -0.00048 1.89975 A53 1.84588 0.00194 -0.00045 0.00861 0.00817 1.85405 A54 1.89515 -0.00019 -0.00091 -0.00195 -0.00286 1.89229 A55 1.95193 -0.00062 -0.00034 -0.00266 -0.00300 1.94893 A56 1.93501 0.00043 -0.00081 -0.00260 -0.00341 1.93160 A57 1.95769 -0.00199 0.00222 -0.00569 -0.00346 1.95424 A58 1.87805 0.00046 0.00018 0.00417 0.00434 1.88240 A59 1.90540 -0.00061 -0.00051 -0.00576 -0.00627 1.89912 A60 1.96494 0.00083 0.00148 0.01057 0.01205 1.97699 A61 1.89514 -0.00128 0.00181 -0.00409 -0.00229 1.89285 D1 -1.02963 -0.00077 0.00053 -0.00956 -0.00900 -1.03864 D2 -3.08681 0.00080 0.00093 -0.01142 -0.01048 -3.09729 D3 1.08893 -0.00058 0.00167 -0.01737 -0.01568 1.07325 D4 1.13426 -0.00072 0.00133 -0.00581 -0.00447 1.12979 D5 -0.92292 0.00085 0.00173 -0.00767 -0.00595 -0.92886 D6 -3.03036 -0.00053 0.00247 -0.01362 -0.01114 -3.04150 D7 -3.09911 -0.00076 0.00201 -0.00931 -0.00729 -3.10640 D8 1.12689 0.00081 0.00241 -0.01117 -0.00876 1.11813 D9 -0.98055 -0.00057 0.00315 -0.01712 -0.01396 -0.99451 D10 0.91297 -0.00071 0.00237 -0.01419 -0.01181 0.90116 D11 -1.14283 -0.00091 0.00365 -0.02532 -0.02166 -1.16450 D12 2.99296 -0.00031 0.00279 -0.02016 -0.01738 2.97558 D13 -1.25713 -0.00069 0.00145 -0.01999 -0.01854 -1.27567 D14 2.97025 -0.00089 0.00272 -0.03112 -0.02839 2.94186 D15 0.82286 -0.00029 0.00186 -0.02596 -0.02410 0.79875 D16 2.97624 -0.00038 -0.00087 -0.01422 -0.01510 2.96114 D17 0.92043 -0.00058 0.00041 -0.02536 -0.02495 0.89549 D18 -1.22696 0.00002 -0.00046 -0.02020 -0.02066 -1.24762 D19 1.93193 0.00107 -0.00609 0.01057 0.00449 1.93642 D20 -1.27070 0.00125 0.01713 0.02634 0.04350 -1.22720 D21 -2.22759 -0.00025 -0.00458 0.01152 0.00691 -2.22068 D22 0.85296 -0.00007 0.01864 0.02730 0.04592 0.89888 D23 -0.14482 0.00012 -0.00373 0.00989 0.00615 -0.13867 D24 2.93573 0.00030 0.01948 0.02567 0.04517 2.98090 D25 1.11332 0.00131 -0.00593 0.02616 0.02021 1.13353 D26 -3.07039 0.00606 -0.00682 0.03297 0.02614 -3.04424 D27 -1.00303 0.00108 -0.00672 0.03772 0.03102 -0.97201 D28 3.05564 -0.00235 0.00003 -0.01081 -0.01082 3.04482 D29 0.95974 -0.00444 -0.00003 -0.00933 -0.00934 0.95040 D30 -1.11531 -0.00027 -0.00061 -0.01123 -0.01183 -1.12714 D31 -0.82756 0.00060 -0.00110 0.02459 0.02350 -0.80405 D32 1.28636 0.00027 0.00081 0.02017 0.02098 1.30734 D33 -2.93726 0.00056 0.00124 0.02128 0.02254 -2.91472 D34 1.28762 0.00040 -0.00217 0.03267 0.03051 1.31814 D35 -2.88164 0.00007 -0.00025 0.02824 0.02799 -2.85366 D36 -0.82207 0.00035 0.00018 0.02936 0.02955 -0.79252 D37 -2.91564 0.00007 -0.00087 0.02844 0.02759 -2.88804 D38 -0.80172 -0.00026 0.00105 0.02402 0.02507 -0.77665 D39 1.25785 0.00002 0.00148 0.02513 0.02663 1.28448 D40 -1.04139 -0.00004 -0.00173 -0.00535 -0.00712 -1.04851 D41 3.11760 -0.00020 -0.00026 -0.01677 -0.01699 3.10061 D42 1.07868 -0.00022 -0.00154 -0.01039 -0.01192 1.06676 D43 -3.10855 -0.00004 0.00736 0.00644 0.01381 -3.09475 D44 0.04374 -0.00014 0.01035 -0.00000 0.01033 0.05407 D45 0.09686 -0.00029 -0.01671 -0.01038 -0.02708 0.06978 D46 -3.03403 -0.00039 -0.01372 -0.01683 -0.03055 -3.06459 D47 -0.98095 -0.00059 0.00605 -0.01173 -0.00564 -0.98659 D48 1.28139 -0.00023 0.00329 -0.01193 -0.00862 1.27277 D49 -3.01148 -0.00079 0.00483 -0.00843 -0.00355 -3.01503 D50 2.26426 -0.00175 -0.00000 -0.00593 -0.00595 2.25830 D51 0.43872 -0.00248 0.00156 0.00030 0.00185 0.44057 D52 -1.85179 -0.00140 -0.00060 -0.01623 -0.01679 -1.86859 D53 0.81955 0.00001 -0.00254 -0.01398 -0.01653 0.80303 D54 -1.41217 0.00140 0.00159 -0.01377 -0.01217 -1.42434 D55 2.80188 0.00005 -0.00146 -0.01931 -0.02078 2.78110 D56 -1.24165 -0.00014 -0.00442 -0.00936 -0.01377 -1.25543 D57 2.80981 0.00125 -0.00029 -0.00915 -0.00942 2.80039 D58 0.74068 -0.00010 -0.00334 -0.01469 -0.01803 0.72265 D59 2.91488 -0.00044 -0.00412 -0.01285 -0.01698 2.89790 D60 0.68317 0.00094 0.00001 -0.01264 -0.01263 0.67053 D61 -1.38597 -0.00040 -0.00304 -0.01819 -0.02124 -1.40720 D62 -2.97577 0.00017 -0.00173 -0.01508 -0.01677 -2.99254 D63 -0.84256 -0.00078 -0.00020 -0.01404 -0.01428 -0.85684 D64 1.27506 -0.00006 -0.00170 -0.01188 -0.01358 1.26148 D65 -2.09225 -0.00006 -0.00094 -0.00825 -0.00918 -2.10143 D66 2.15332 -0.00001 -0.00144 -0.00766 -0.00909 2.14423 D67 0.04279 -0.00033 -0.00065 -0.01147 -0.01212 0.03067 D68 1.03867 0.00006 -0.00392 -0.00177 -0.00569 1.03298 D69 -0.99894 0.00011 -0.00441 -0.00119 -0.00560 -1.00454 D70 -3.10947 -0.00021 -0.00363 -0.00499 -0.00863 -3.11810 D71 0.93833 -0.00234 -0.00658 -0.01790 -0.02448 0.91386 D72 3.01594 -0.00088 -0.00825 -0.01728 -0.02552 2.99042 D73 -1.19752 -0.00080 -0.00882 -0.01498 -0.02379 -1.22131 D74 -3.11979 -0.00181 -0.00814 -0.01924 -0.02741 3.13599 D75 -1.04218 -0.00034 -0.00981 -0.01862 -0.02845 -1.07064 D76 1.02754 -0.00027 -0.01038 -0.01632 -0.02672 1.00082 D77 -1.02858 -0.00096 -0.00639 -0.01651 -0.02289 -1.05147 D78 1.04903 0.00051 -0.00805 -0.01589 -0.02393 1.02510 D79 3.11875 0.00058 -0.00862 -0.01359 -0.02220 3.09655 D80 2.26897 0.00044 0.01214 0.00822 0.02036 2.28933 D81 -2.14148 -0.00080 0.01087 0.01237 0.02324 -2.11824 D82 0.08888 0.00056 0.01294 0.01937 0.03232 0.12120 D83 -1.27653 0.00132 0.02541 0.02015 0.04551 -1.23102 D84 -3.09377 0.00073 0.02640 0.02431 0.05070 -3.04307 D85 0.99397 -0.00044 0.02594 0.02736 0.05336 1.04733 D86 -3.05584 0.00044 0.00008 -0.00219 -0.00211 -3.05795 D87 1.17630 -0.00069 0.00186 -0.00350 -0.00164 1.17466 D88 -0.92368 -0.00022 0.00068 -0.00315 -0.00247 -0.92616 Item Value Threshold Converged? Maximum Force 0.012871 0.002500 NO RMS Force 0.001565 0.001667 YES Maximum Displacement 0.129276 0.010000 NO RMS Displacement 0.030055 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531295 0.000000 3 C 1.550168 2.488372 0.000000 4 N 1.443458 2.479167 2.483530 0.000000 5 O 2.425673 1.427219 2.860951 2.951895 0.000000 6 O 2.420019 1.402450 3.747049 2.852987 2.270091 7 C 2.567598 2.889232 1.540396 3.143953 2.446258 8 O 2.459541 2.964414 1.427713 3.723548 3.518136 9 C 2.455843 3.482158 3.602953 1.370502 4.173489 10 C 2.948938 2.406285 2.568519 3.625361 1.426300 11 P 3.965380 2.624274 5.108636 4.376712 2.907359 12 O 3.038053 3.601097 2.364167 2.921330 2.999226 13 C 3.804384 4.692937 4.799481 2.441423 5.080184 14 O 2.795853 3.813059 3.992383 2.278995 4.820594 15 C 3.848788 3.056103 3.337478 4.858659 2.447486 16 O 4.786630 3.645543 6.051653 5.262651 4.335496 17 O 4.338484 2.820464 5.087696 5.133787 2.913714 18 O 4.817909 3.602117 5.948553 4.852410 3.414491 19 O 4.676489 3.495354 4.532117 5.578908 2.730739 20 H 1.095312 2.149773 2.175256 2.038058 3.359231 21 H 2.159436 1.096678 2.719509 3.407495 2.076190 22 H 2.165574 3.434897 1.097741 2.624965 3.798715 23 H 2.106417 2.862550 2.729623 1.010570 2.826753 24 H 3.487779 3.810350 2.149638 4.157209 3.373214 25 H 2.615796 3.303749 1.956514 3.879287 4.153655 26 H 3.837919 3.285415 3.471824 4.219882 1.996495 27 H 3.835916 4.122759 3.218881 3.673392 3.208551 28 H 4.446496 5.536649 5.256042 3.156073 5.978523 29 H 4.426387 5.082044 5.615271 3.163545 5.523405 30 H 3.993298 4.758432 4.819226 2.551252 4.828929 31 H 4.630548 4.056869 3.801623 5.589324 3.371608 32 H 3.587559 2.883912 3.085534 4.826017 2.815610 33 H 5.578927 4.460059 6.893826 5.885320 5.010606 34 H 4.225084 2.719573 4.735155 5.019476 2.382064 35 H 5.359063 4.167807 5.161270 6.380596 3.608972 6 7 8 9 10 6 O 0.000000 7 C 4.190397 0.000000 8 O 4.259297 2.367113 0.000000 9 C 3.423512 4.470547 4.710175 0.000000 10 C 3.584547 1.542369 3.052007 4.975204 0.000000 11 P 1.637977 5.245313 5.454243 4.940273 4.213411 12 O 4.651812 1.429237 3.569994 4.160810 2.445474 13 C 4.486420 5.384989 6.047339 1.521106 5.886649 14 O 3.641647 5.145124 4.812896 1.224546 5.644182 15 C 4.214715 2.592975 3.127411 6.149531 1.533541 16 O 2.495277 6.488961 6.208167 5.506755 5.594921 17 O 2.576743 5.059550 5.081542 5.948686 3.815129 18 O 2.635420 5.830647 6.524572 5.370624 4.731043 19 O 4.277876 3.789969 4.393972 6.811414 2.372223 20 H 2.701941 3.499068 2.652888 2.469224 3.918907 21 H 2.048974 3.206467 2.621919 4.344354 2.648339 22 H 4.557747 2.144794 2.093111 3.518903 3.478720 23 H 3.318222 2.883739 4.101744 2.082763 3.358841 24 H 5.170216 1.100400 2.467865 5.436353 2.171893 25 H 4.421096 3.221454 0.970292 4.623062 3.915210 26 H 4.264885 2.157147 4.072933 5.566219 1.097823 27 H 5.111755 1.964965 4.301876 4.912635 2.528896 28 H 5.438606 5.941339 6.477264 2.144549 6.650079 29 H 4.567805 6.207982 6.792738 2.135773 6.512635 30 H 4.661324 5.089036 6.174979 2.200266 5.547588 31 H 5.274741 2.837426 3.502633 6.917285 2.151208 32 H 4.077474 2.855149 2.472533 6.016516 2.188881 33 H 3.211917 7.264868 7.133517 6.028677 6.321859 34 H 2.871389 4.442233 4.772726 6.013995 3.060418 35 H 4.909143 4.528459 4.777761 7.580753 3.226266 11 12 13 14 15 11 P 0.000000 12 O 5.757156 0.000000 13 C 5.801699 4.699763 0.000000 14 O 5.170359 5.084931 2.407365 0.000000 15 C 4.540749 3.805566 7.222968 6.615694 0.000000 16 O 1.611913 7.079603 6.433538 5.395869 5.745827 17 O 1.612601 5.887424 6.978461 6.151040 3.595748 18 O 1.477551 6.053060 5.876063 5.821310 5.280814 19 O 4.063566 4.797378 7.806020 7.288018 1.431352 20 H 4.283903 4.028801 3.977777 2.290700 4.585465 21 H 2.904102 4.238956 5.666321 4.457140 2.708686 22 H 6.024235 2.452186 4.582406 3.911256 4.332830 23 H 4.648420 2.275104 2.593030 3.181562 4.775246 24 H 6.152892 2.087166 6.354991 6.040074 2.696640 25 H 5.706182 4.280488 6.042486 4.485081 3.979275 26 H 4.674037 2.552621 6.252465 6.382460 2.125067 27 H 6.004618 0.969854 5.292910 5.908147 3.869565 28 H 6.825620 5.194814 1.094276 2.729129 7.978876 29 H 5.705045 5.596557 1.094246 2.708868 7.801835 30 H 5.858511 4.189133 1.093922 3.312311 6.988055 31 H 5.623257 4.000654 7.941252 7.426306 1.099963 32 H 4.545814 4.225291 7.252207 6.287445 1.095163 33 H 2.133739 7.749273 6.783258 5.951864 6.532202 34 H 2.198876 5.282712 7.003246 6.368406 2.795031 35 H 4.573279 5.642676 8.650288 7.957535 1.966648 16 17 18 19 20 16 O 0.000000 17 O 2.483586 0.000000 18 O 2.598813 2.656599 0.000000 19 O 5.295225 2.875860 4.643168 0.000000 20 H 4.743293 4.701500 5.303042 5.397234 0.000000 21 H 3.675304 2.564355 4.130177 3.164678 2.454913 22 H 6.915573 6.137961 6.792023 5.573490 2.567024 23 H 5.756645 5.363908 4.880352 5.466485 2.941834 24 H 7.367820 5.754401 6.786233 4.038302 4.283993 25 H 6.232368 5.439066 6.874606 5.153565 2.394202 26 H 6.185079 4.316984 4.878113 2.570250 4.873531 27 H 7.443438 6.068185 6.123222 4.704048 4.878916 28 H 7.386355 7.956838 6.960917 8.679632 4.491998 29 H 6.164567 7.051701 5.659757 8.229646 4.504371 30 H 6.723756 6.981089 5.743006 7.534198 4.436889 31 H 6.841159 4.639385 6.286702 2.090532 5.380550 32 H 5.505372 3.555469 5.545924 2.102627 4.097013 33 H 0.971781 3.135025 2.575982 5.963397 5.564878 34 H 3.390806 0.987812 2.943540 1.954914 4.780826 35 H 5.608927 3.155830 5.256314 0.969690 5.964631 21 22 23 24 25 21 H 0.000000 22 H 3.752975 0.000000 23 H 3.857300 2.838228 0.000000 24 H 3.894852 2.540181 3.911120 0.000000 25 H 2.910738 2.344084 4.450984 3.377607 0.000000 26 H 3.645825 4.234428 3.713414 2.625388 4.963205 27 H 4.756544 3.397348 2.888937 2.415435 5.094783 28 H 6.447279 4.821591 3.331338 6.817290 6.386654 29 H 6.052351 5.518988 3.382068 7.227929 6.747588 30 H 5.803201 4.632033 2.258991 6.054914 6.336018 31 H 3.722970 4.650993 5.410280 2.517475 4.413658 32 H 2.204153 4.107024 4.961861 2.931436 3.195825 33 H 4.591268 7.731765 6.319096 8.178150 7.171604 34 H 2.519351 5.804664 5.095624 5.071979 5.291611 35 H 3.622557 6.210986 6.344834 4.634048 5.477600 26 27 28 29 30 26 H 0.000000 27 H 2.208123 0.000000 28 H 7.038368 5.838677 0.000000 29 H 6.865237 6.131732 1.764730 0.000000 30 H 5.733510 4.628535 1.784708 1.779732 0.000000 31 H 2.422640 3.939641 8.628621 8.604991 7.638194 32 H 3.057482 4.509746 7.956624 7.821852 7.178985 33 H 6.806804 8.056627 7.758261 6.376715 7.049058 34 H 3.453622 5.359516 7.973796 7.195501 6.876384 35 H 3.477309 5.575725 9.511946 9.057687 8.433648 31 32 33 34 35 31 H 0.000000 32 H 1.774246 0.000000 33 H 7.621456 6.377955 0.000000 34 H 3.799112 2.989133 4.013172 0.000000 35 H 2.386860 2.317050 6.284628 2.391904 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324614 -0.013017 0.726387 2 6 0 0.182845 0.027099 0.460259 3 6 0 -1.826285 1.450831 0.818561 4 7 0 -2.049013 -0.773195 -0.264040 5 8 0 0.447545 0.722553 -0.757621 6 8 0 0.702491 -1.266419 0.306479 7 6 0 -1.387766 2.297808 -0.391046 8 8 0 -1.292687 2.110624 1.966738 9 6 0 -2.636901 -1.972781 0.041994 10 6 0 0.100191 2.105883 -0.748886 11 15 0 2.272825 -1.449320 -0.121967 12 8 0 -2.225185 1.881008 -1.471659 13 6 0 -3.307302 -2.679425 -1.126329 14 8 0 -2.633200 -2.443095 1.172615 15 6 0 1.079651 2.926270 0.099271 16 8 0 2.759853 -2.493132 1.005652 17 8 0 2.999330 -0.100938 0.382550 18 8 0 2.503755 -1.897235 -1.510924 19 8 0 2.389761 2.604419 -0.379053 20 1 0 -1.499653 -0.518809 1.682025 21 1 0 0.686998 0.527978 1.295515 22 1 0 -2.923830 1.442944 0.837716 23 1 0 -2.121709 -0.374178 -1.189650 24 1 0 -1.571377 3.354804 -0.146246 25 1 0 -1.583403 1.621136 2.752457 26 1 0 0.249515 2.419752 -1.790233 27 1 0 -1.897579 2.288118 -2.288698 28 1 0 -4.369147 -2.816084 -0.899947 29 1 0 -2.862555 -3.673865 -1.229586 30 1 0 -3.205911 -2.146574 -2.076306 31 1 0 0.861922 3.993625 -0.053263 32 1 0 0.968855 2.710266 1.167189 33 1 0 3.237115 -3.221088 0.573610 34 1 0 2.748681 0.697350 -0.142506 35 1 0 3.040570 3.048509 0.186217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3803580 0.3216521 0.2123091 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.4366056234 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66088390 A.U. after 11 cycles Convg = 0.8821D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006174556 RMS 0.000855579 Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00354 0.00419 0.00607 0.00808 0.01044 Eigenvalues --- 0.01311 0.01339 0.01391 0.01526 0.01578 Eigenvalues --- 0.02000 0.02234 0.02755 0.03241 0.03357 Eigenvalues --- 0.03695 0.04403 0.04739 0.04977 0.05031 Eigenvalues --- 0.05247 0.05475 0.05626 0.05723 0.05859 Eigenvalues --- 0.06031 0.06394 0.06822 0.06853 0.07290 Eigenvalues --- 0.07331 0.07446 0.08088 0.08290 0.10179 Eigenvalues --- 0.10587 0.11299 0.11980 0.13477 0.14105 Eigenvalues --- 0.14709 0.15451 0.15797 0.15860 0.15997 Eigenvalues --- 0.16005 0.16030 0.16044 0.16078 0.16214 Eigenvalues --- 0.16521 0.17093 0.17741 0.19015 0.20905 Eigenvalues --- 0.21181 0.21990 0.22608 0.23352 0.24641 Eigenvalues --- 0.25217 0.25381 0.25667 0.26287 0.27064 Eigenvalues --- 0.27207 0.28616 0.30385 0.34116 0.34264 Eigenvalues --- 0.34339 0.34401 0.34481 0.34503 0.34613 Eigenvalues --- 0.34654 0.34744 0.35243 0.37907 0.38610 Eigenvalues --- 0.40098 0.40979 0.41958 0.42471 0.45186 Eigenvalues --- 0.46972 0.51223 0.51313 0.51507 0.56985 Eigenvalues --- 0.62325 0.65271 0.75653 0.78178 0.82068 Eigenvalues --- 0.93342 0.96435 1.01572 1.052421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.691 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37720 -0.33511 -0.04209 Cosine: 0.909 > 0.840 Length: 1.073 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03801874 RMS(Int)= 0.00086793 Iteration 2 RMS(Cart)= 0.00102113 RMS(Int)= 0.00010282 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00010282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89373 -0.00004 0.00021 -0.00132 -0.00110 2.89263 R2 2.92939 0.00020 0.00071 0.00154 0.00225 2.93164 R3 2.72774 -0.00021 -0.00049 -0.00116 -0.00165 2.72609 R4 2.06984 0.00023 -0.00009 0.00002 -0.00007 2.06977 R5 2.69705 -0.00199 -0.00050 -0.00157 -0.00208 2.69498 R6 2.65025 -0.00313 0.00018 -0.00338 -0.00320 2.64705 R7 2.07242 -0.00043 0.00031 -0.00030 0.00000 2.07242 R8 2.91093 0.00014 0.00064 0.00147 0.00212 2.91304 R9 2.69799 0.00001 0.00067 -0.00005 0.00062 2.69861 R10 2.07443 0.00006 -0.00027 -0.00007 -0.00034 2.07409 R11 2.58987 0.00032 -0.00200 -0.00152 -0.00352 2.58636 R12 1.90970 -0.00004 -0.00079 -0.00071 -0.00150 1.90820 R13 2.69532 -0.00184 0.00009 -0.00067 -0.00059 2.69473 R14 3.09533 -0.00088 0.00546 0.00066 0.00612 3.10145 R15 2.91465 0.00041 -0.00022 0.00164 0.00142 2.91607 R16 2.70087 -0.00017 -0.00027 -0.00227 -0.00254 2.69832 R17 2.07945 -0.00003 0.00058 -0.00009 0.00049 2.07994 R18 1.83359 0.00002 0.00013 -0.00022 -0.00009 1.83349 R19 2.87447 -0.00046 -0.00114 -0.00100 -0.00213 2.87234 R20 2.31406 0.00035 0.00090 0.00090 0.00180 2.31586 R21 2.89797 -0.00020 0.00143 -0.00100 0.00043 2.89840 R22 2.07459 0.00004 -0.00038 0.00002 -0.00036 2.07422 R23 3.04607 -0.00014 0.00488 -0.00058 0.00429 3.05037 R24 3.04737 -0.00288 0.00489 -0.00224 0.00265 3.05003 R25 2.79217 -0.00082 -0.00113 -0.00076 -0.00189 2.79028 R26 1.83276 0.00005 -0.00003 0.00022 0.00020 1.83296 R27 2.06788 0.00014 -0.00013 0.00014 0.00002 2.06790 R28 2.06783 -0.00010 0.00003 -0.00019 -0.00015 2.06767 R29 2.06721 0.00011 0.00025 0.00027 0.00052 2.06773 R30 2.70486 0.00047 0.00070 0.00120 0.00190 2.70677 R31 2.07863 -0.00006 0.00006 -0.00061 -0.00055 2.07808 R32 2.06956 -0.00037 -0.00020 -0.00104 -0.00124 2.06832 R33 1.83640 -0.00091 -0.00084 -0.00090 -0.00174 1.83466 R34 1.86669 -0.00046 0.00255 0.00100 0.00355 1.87025 R35 1.83245 0.00012 0.00029 0.00004 0.00032 1.83277 A1 1.87988 -0.00077 -0.00063 -0.00107 -0.00173 1.87815 A2 1.96989 0.00001 0.00216 -0.00307 -0.00091 1.96898 A3 1.89763 0.00068 -0.00148 0.00597 0.00450 1.90213 A4 1.95595 0.00018 0.00073 -0.00315 -0.00243 1.95352 A5 1.90972 0.00013 0.00012 0.00046 0.00059 1.91031 A6 1.84966 -0.00018 -0.00099 0.00130 0.00031 1.84997 A7 1.92159 0.00113 -0.00155 0.00052 -0.00108 1.92052 A8 1.93869 0.00292 0.00242 0.00305 0.00549 1.94418 A9 1.90938 -0.00017 -0.00245 0.00105 -0.00140 1.90798 A10 1.86204 -0.00276 -0.00006 -0.00233 -0.00236 1.85968 A11 1.91995 -0.00036 0.00028 -0.00079 -0.00052 1.91943 A12 1.91179 -0.00083 0.00146 -0.00162 -0.00016 1.91164 A13 1.96103 0.00009 0.00180 -0.00141 0.00035 1.96138 A14 1.94257 -0.00025 0.00023 -0.00047 -0.00024 1.94232 A15 1.89422 0.00020 -0.00119 -0.00007 -0.00124 1.89299 A16 1.84524 0.00002 0.00162 0.00108 0.00270 1.84794 A17 1.87788 -0.00003 -0.00187 0.00077 -0.00108 1.87680 A18 1.94224 -0.00002 -0.00059 0.00015 -0.00045 1.94180 A19 2.12118 0.00081 0.00007 0.00371 0.00299 2.12417 A20 2.04499 0.00006 0.00182 -0.00025 0.00078 2.04577 A21 2.11680 -0.00087 -0.00066 -0.00271 -0.00416 2.11263 A22 2.00667 -0.00078 -0.00086 -0.00436 -0.00531 2.00136 A23 2.07933 -0.00617 -0.00260 -0.00805 -0.01065 2.06868 A24 1.96969 -0.00080 0.00200 -0.00201 -0.00006 1.96963 A25 1.84063 0.00042 -0.00108 -0.00089 -0.00195 1.83868 A26 1.88175 -0.00015 -0.00119 0.00020 -0.00097 1.88077 A27 1.93216 0.00005 -0.00074 -0.00181 -0.00255 1.92961 A28 1.90934 0.00047 -0.00054 0.00369 0.00317 1.91251 A29 1.92896 0.00001 0.00158 0.00071 0.00228 1.93124 A30 1.88190 0.00037 -0.00002 -0.00143 -0.00145 1.88045 A31 2.00884 0.00024 0.00113 0.00188 0.00298 2.01182 A32 2.14248 0.00001 0.00043 -0.00142 -0.00102 2.14146 A33 2.13184 -0.00025 -0.00155 -0.00055 -0.00213 2.12971 A34 1.93591 0.00083 0.00044 -0.00440 -0.00401 1.93189 A35 1.94624 -0.00045 -0.00196 0.00354 0.00158 1.94782 A36 1.81147 -0.00060 -0.00132 -0.00044 -0.00175 1.80972 A37 2.00565 -0.00056 -0.00042 -0.00401 -0.00443 2.00121 A38 1.89201 0.00031 0.00004 0.00415 0.00421 1.89621 A39 1.85959 0.00048 0.00335 0.00191 0.00526 1.86485 A40 1.75076 0.00016 -0.00161 -0.00084 -0.00245 1.74831 A41 1.83041 -0.00073 0.00188 -0.00547 -0.00361 1.82681 A42 2.01482 -0.00004 -0.00229 0.00125 -0.00107 2.01375 A43 1.75837 0.00131 -0.00311 0.00513 0.00203 1.76040 A44 1.99773 0.00034 -0.00151 0.00254 0.00101 1.99874 A45 2.06822 -0.00079 0.00569 -0.00232 0.00336 2.07158 A46 1.89295 -0.00015 -0.00024 -0.00116 -0.00140 1.89155 A47 1.90370 -0.00004 -0.00130 -0.00019 -0.00150 1.90220 A48 1.89181 0.00006 0.00115 0.00008 0.00123 1.89305 A49 1.98217 0.00021 0.00075 0.00149 0.00224 1.98441 A50 1.87593 -0.00006 0.00014 -0.00029 -0.00016 1.87578 A51 1.90755 -0.00015 -0.00046 -0.00153 -0.00199 1.90556 A52 1.89975 -0.00003 -0.00029 0.00038 0.00009 1.89984 A53 1.85405 0.00031 0.00297 0.00066 0.00363 1.85767 A54 1.89229 0.00039 -0.00131 0.00109 -0.00023 1.89206 A55 1.94893 -0.00010 -0.00122 -0.00039 -0.00161 1.94732 A56 1.93160 0.00055 -0.00149 0.00098 -0.00051 1.93109 A57 1.95424 -0.00107 -0.00074 -0.00245 -0.00318 1.95105 A58 1.88240 -0.00003 0.00168 0.00023 0.00192 1.88431 A59 1.89912 -0.00012 -0.00250 0.00357 0.00107 1.90020 A60 1.97699 0.00077 0.00492 0.00758 0.01250 1.98949 A61 1.89285 -0.00064 -0.00040 -0.00231 -0.00272 1.89014 D1 -1.03864 -0.00028 -0.00326 -0.00087 -0.00412 -1.04275 D2 -3.09729 0.00061 -0.00372 -0.00021 -0.00392 -3.10121 D3 1.07325 -0.00012 -0.00549 -0.00085 -0.00633 1.06693 D4 1.12979 -0.00060 -0.00135 -0.00774 -0.00908 1.12072 D5 -0.92886 0.00029 -0.00180 -0.00708 -0.00888 -0.93774 D6 -3.04150 -0.00044 -0.00357 -0.00772 -0.01129 -3.05279 D7 -3.10640 -0.00038 -0.00224 -0.00408 -0.00631 -3.11271 D8 1.11813 0.00051 -0.00269 -0.00342 -0.00611 1.11202 D9 -0.99451 -0.00021 -0.00446 -0.00406 -0.00852 -1.00303 D10 0.90116 -0.00048 -0.00385 -0.00144 -0.00530 0.89586 D11 -1.16450 -0.00039 -0.00724 -0.00155 -0.00879 -1.17329 D12 2.97558 -0.00033 -0.00585 -0.00138 -0.00723 2.96835 D13 -1.27567 -0.00006 -0.00662 0.00533 -0.00129 -1.27696 D14 2.94186 0.00003 -0.01001 0.00522 -0.00479 2.93707 D15 0.79875 0.00009 -0.00862 0.00539 -0.00323 0.79552 D16 2.96114 -0.00003 -0.00592 0.00534 -0.00058 2.96056 D17 0.89549 0.00006 -0.00931 0.00523 -0.00408 0.89141 D18 -1.24762 0.00011 -0.00791 0.00540 -0.00252 -1.25014 D19 1.93642 0.00085 0.00014 0.05158 0.05169 1.98811 D20 -1.22720 0.00096 0.02077 0.08997 0.11079 -1.11642 D21 -2.22068 -0.00002 0.00144 0.04556 0.04695 -2.17373 D22 0.89888 0.00009 0.02207 0.08394 0.10604 1.00492 D23 -0.13867 0.00013 0.00137 0.04517 0.04651 -0.09216 D24 2.98090 0.00023 0.02200 0.08356 0.10560 3.08650 D25 1.13353 0.00048 0.00611 0.00863 0.01473 1.14827 D26 -3.04424 0.00298 0.00813 0.01120 0.01932 -3.02492 D27 -0.97201 0.00020 0.00999 0.00749 0.01749 -0.95452 D28 3.04482 -0.00122 -0.00407 -0.00947 -0.01356 3.03126 D29 0.95040 -0.00255 -0.00353 -0.01040 -0.01391 0.93648 D30 -1.12714 -0.00010 -0.00462 -0.00725 -0.01187 -1.13901 D31 -0.80405 0.00020 0.00858 -0.00512 0.00347 -0.80058 D32 1.30734 0.00007 0.00812 -0.00908 -0.00097 1.30637 D33 -2.91472 0.00022 0.00882 -0.00862 0.00020 -2.91451 D34 1.31814 -0.00005 0.01096 -0.00581 0.00515 1.32329 D35 -2.85366 -0.00018 0.01049 -0.00978 0.00071 -2.85295 D36 -0.79252 -0.00003 0.01119 -0.00932 0.00188 -0.79064 D37 -2.88804 -0.00008 0.01019 -0.00470 0.00549 -2.88255 D38 -0.77665 -0.00021 0.00972 -0.00867 0.00106 -0.77559 D39 1.28448 -0.00006 0.01042 -0.00820 0.00223 1.28671 D40 -1.04851 -0.00009 -0.00313 -0.01125 -0.01439 -1.06291 D41 3.10061 -0.00007 -0.00647 -0.00995 -0.01640 3.08421 D42 1.06676 -0.00003 -0.00489 -0.01156 -0.01645 1.05031 D43 -3.09475 -0.00017 0.00708 -0.00076 0.00625 -3.08850 D44 0.05407 -0.00001 0.00653 0.01344 0.01990 0.07397 D45 0.06978 -0.00029 -0.01447 -0.04076 -0.05516 0.01462 D46 -3.06459 -0.00013 -0.01502 -0.02656 -0.04150 -3.10609 D47 -0.98659 -0.00037 -0.00059 -0.01291 -0.01347 -1.00005 D48 1.27277 -0.00082 -0.00241 -0.01905 -0.02145 1.25133 D49 -3.01503 -0.00078 -0.00011 -0.01548 -0.01556 -3.03060 D50 2.25830 -0.00079 -0.00225 0.03584 0.03359 2.29189 D51 0.44057 -0.00205 0.00109 0.03203 0.03312 0.47369 D52 -1.86859 -0.00029 -0.00649 0.03905 0.03257 -1.83601 D53 0.80303 0.00040 -0.00688 0.01218 0.00530 0.80833 D54 -1.42434 0.00078 -0.00419 0.01451 0.01032 -1.41403 D55 2.78110 0.00030 -0.00821 0.01166 0.00345 2.78455 D56 -1.25543 0.00036 -0.00632 0.01584 0.00953 -1.24590 D57 2.80039 0.00074 -0.00363 0.01817 0.01454 2.81493 D58 0.72265 0.00026 -0.00765 0.01532 0.00767 0.73032 D59 2.89790 0.00001 -0.00746 0.01368 0.00622 2.90413 D60 0.67053 0.00039 -0.00476 0.01601 0.01124 0.68177 D61 -1.40720 -0.00009 -0.00879 0.01316 0.00437 -1.40284 D62 -2.99254 0.00002 -0.00677 -0.02892 -0.03567 -3.02821 D63 -0.85684 -0.00066 -0.00544 -0.03293 -0.03838 -0.89522 D64 1.26148 -0.00003 -0.00555 -0.02901 -0.03457 1.22691 D65 -2.10143 0.00000 -0.00370 -0.00084 -0.00455 -2.10598 D66 2.14423 0.00007 -0.00380 -0.00043 -0.00423 2.14000 D67 0.03067 -0.00008 -0.00474 -0.00194 -0.00668 0.02399 D68 1.03298 -0.00015 -0.00314 -0.01495 -0.01810 1.01488 D69 -1.00454 -0.00009 -0.00324 -0.01454 -0.01778 -1.02232 D70 -3.11810 -0.00024 -0.00418 -0.01605 -0.02023 -3.13833 D71 0.91386 -0.00151 -0.01091 -0.02403 -0.03492 0.87893 D72 2.99042 -0.00050 -0.01173 -0.02196 -0.03367 2.95675 D73 -1.22131 -0.00034 -0.01122 -0.02121 -0.03242 -1.25373 D74 3.13599 -0.00124 -0.01241 -0.03042 -0.04285 3.09314 D75 -1.07064 -0.00022 -0.01323 -0.02835 -0.04160 -1.11223 D76 1.00082 -0.00006 -0.01272 -0.02761 -0.04034 0.96048 D77 -1.05147 -0.00085 -0.01026 -0.02628 -0.03654 -1.08801 D78 1.02510 0.00017 -0.01108 -0.02421 -0.03529 0.98981 D79 3.09655 0.00033 -0.01057 -0.02347 -0.03404 3.06252 D80 2.28933 0.00012 0.01077 -0.03228 -0.02151 2.26783 D81 -2.11824 -0.00028 0.01153 -0.03694 -0.02541 -2.14365 D82 0.12120 -0.00011 0.01549 -0.03458 -0.01909 0.10211 D83 -1.23102 0.00057 0.02363 -0.03452 -0.01090 -1.24192 D84 -3.04307 0.00018 0.02585 -0.03384 -0.00799 -3.05106 D85 1.04733 -0.00082 0.02673 -0.03981 -0.01306 1.03427 D86 -3.05795 0.00039 -0.00077 -0.01279 -0.01356 -3.07152 D87 1.17466 -0.00055 -0.00014 -0.01498 -0.01512 1.15954 D88 -0.92616 -0.00017 -0.00076 -0.01430 -0.01506 -0.94122 Item Value Threshold Converged? Maximum Force 0.006175 0.002500 NO RMS Force 0.000856 0.001667 YES Maximum Displacement 0.181487 0.010000 NO RMS Displacement 0.038013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530714 0.000000 3 C 1.551358 2.487296 0.000000 4 N 1.442584 2.477209 2.481788 0.000000 5 O 2.423392 1.426121 2.859846 2.943274 0.000000 6 O 2.422697 1.400758 3.747873 2.860510 2.265865 7 C 2.569816 2.885916 1.541517 3.143872 2.443260 8 O 2.460602 2.968431 1.428040 3.721932 3.526940 9 C 2.455512 3.502950 3.583526 1.368642 4.183695 10 C 2.949560 2.401018 2.570026 3.623830 1.425991 11 P 3.964774 2.617539 5.100020 4.379395 2.885141 12 O 3.036773 3.593405 2.362279 2.918313 2.987053 13 C 3.803795 4.703087 4.788068 2.441212 5.081023 14 O 2.796925 3.859698 3.955372 2.277525 4.853447 15 C 3.836707 3.039600 3.328739 4.848017 2.448741 16 O 4.803108 3.654578 6.066448 5.274834 4.326873 17 O 4.332242 2.815106 5.072873 5.133925 2.911290 18 O 4.802410 3.580010 5.918748 4.841380 3.364331 19 O 4.639834 3.446298 4.510594 5.551165 2.718958 20 H 1.095276 2.152558 2.176710 2.037516 3.359399 21 H 2.157899 1.096680 2.713472 3.405493 2.074870 22 H 2.165564 3.432762 1.097562 2.620390 3.793439 23 H 2.105477 2.815050 2.767772 1.009775 2.765791 24 H 3.489590 3.807904 2.150075 4.156650 3.373437 25 H 2.621856 3.319580 1.955790 3.879103 4.169614 26 H 3.841798 3.281295 3.475831 4.223454 1.994763 27 H 3.848929 4.134951 3.219190 3.688503 3.220253 28 H 4.447260 5.547208 5.235950 3.156213 5.970673 29 H 4.423718 5.100262 5.604862 3.162222 5.542463 30 H 3.996035 4.757439 4.822518 2.555017 4.818263 31 H 4.637567 4.049908 3.818069 5.594167 3.369720 32 H 3.570515 2.880679 3.057865 4.809766 2.830169 33 H 5.583649 4.459357 6.897280 5.882659 4.989646 34 H 4.220958 2.719038 4.715128 5.027819 2.392764 35 H 5.324821 4.127850 5.137798 6.354916 3.605832 6 7 8 9 10 6 O 0.000000 7 C 4.188725 0.000000 8 O 4.260671 2.370695 0.000000 9 C 3.473730 4.457600 4.693253 0.000000 10 C 3.577214 1.543118 3.059449 4.977804 0.000000 11 P 1.641217 5.224352 5.450180 4.998121 4.181774 12 O 4.648709 1.427891 3.570125 4.139549 2.442865 13 C 4.519057 5.377362 6.036550 1.519977 5.887698 14 O 3.738141 5.121676 4.778151 1.225499 5.653651 15 C 4.192610 2.590125 3.122903 6.143817 1.533770 16 O 2.496955 6.488815 6.231874 5.575270 5.581533 17 O 2.576849 5.039202 5.067094 5.990446 3.790961 18 O 2.636503 5.781865 6.501236 5.425297 4.670245 19 O 4.214816 3.791343 4.370430 6.794267 2.376420 20 H 2.706950 3.501367 2.652785 2.468335 3.919981 21 H 2.047402 3.194771 2.621457 4.363923 2.634032 22 H 4.559158 2.144831 2.092949 3.481655 3.478865 23 H 3.253666 2.914252 4.130890 2.078046 3.343510 24 H 5.168073 1.100657 2.470566 5.417550 2.175075 25 H 4.435488 3.223540 0.970243 4.605266 3.926271 26 H 4.259145 2.160789 4.080438 5.574462 1.097631 27 H 5.132381 1.962914 4.301354 4.913123 2.539648 28 H 5.478154 5.916504 6.459862 2.142469 6.636761 29 H 4.610117 6.211493 6.780531 2.135637 6.530456 30 H 4.669716 5.093419 6.177954 2.201024 5.548413 31 H 5.257569 2.852176 3.526987 6.922009 2.151023 32 H 4.073996 2.832539 2.445344 6.004972 2.187442 33 H 3.206024 7.251974 7.149715 6.086708 6.297242 34 H 2.885417 4.418092 4.745932 6.058674 3.034606 35 H 4.855362 4.525563 4.750383 7.565817 3.229106 11 12 13 14 15 11 P 0.000000 12 O 5.733645 0.000000 13 C 5.841505 4.686035 0.000000 14 O 5.288795 5.050153 2.405757 0.000000 15 C 4.497746 3.803540 7.217348 6.616615 0.000000 16 O 1.614185 7.071805 6.475866 5.539871 5.721635 17 O 1.614004 5.868913 7.009572 6.238210 3.552985 18 O 1.476553 6.000238 5.915838 5.941151 5.216265 19 O 3.972133 4.805470 7.791591 7.282020 1.432359 20 H 4.293858 4.027720 3.976437 2.288817 4.571907 21 H 2.899734 4.225183 5.676670 4.502604 2.678140 22 H 6.017175 2.448759 4.558952 3.841125 4.325751 23 H 4.562214 2.321195 2.588876 3.178839 4.753879 24 H 6.130784 2.087802 6.343281 6.004081 2.699232 25 H 5.722349 4.276860 6.029948 4.445552 3.979760 26 H 4.637036 2.556485 6.259942 6.397818 2.129114 27 H 6.002984 0.969959 5.299885 5.897148 3.878652 28 H 6.872069 5.158389 1.094285 2.719477 7.961218 29 H 5.768032 5.597106 1.094164 2.713705 7.810747 30 H 5.861454 4.191880 1.094198 3.312921 6.983644 31 H 5.572558 4.012719 7.945598 7.433491 1.099670 32 H 4.539483 4.204342 7.240429 6.281941 1.094510 33 H 2.135892 7.725312 6.812731 6.092657 6.502927 34 H 2.209838 5.267576 7.043701 6.447162 2.739062 35 H 4.497400 5.646421 8.637778 7.954041 1.965840 16 17 18 19 20 16 O 0.000000 17 O 2.488502 0.000000 18 O 2.600779 2.659624 0.000000 19 O 5.208509 2.779392 4.546762 0.000000 20 H 4.773651 4.699216 5.302759 5.351429 0.000000 21 H 3.696578 2.551047 4.111053 3.093749 2.460222 22 H 6.932666 6.124111 6.763099 5.556387 2.568418 23 H 5.681655 5.295541 4.765129 5.415259 2.944535 24 H 7.369110 5.730786 6.734995 4.051157 4.285794 25 H 6.279759 5.442554 6.873026 5.130763 2.400603 26 H 6.161972 4.291645 4.806838 2.597285 4.877182 27 H 7.454070 6.071510 6.091898 4.739597 4.889932 28 H 7.448102 7.988732 7.003254 8.655777 4.501067 29 H 6.217222 7.104706 5.739426 8.230538 4.490992 30 H 6.724390 6.987532 5.735489 7.520191 4.439267 31 H 6.813131 4.584636 6.205217 2.090822 5.388773 32 H 5.522269 3.550557 5.520504 2.100797 4.079329 33 H 0.970862 3.149399 2.578752 5.877640 5.585399 34 H 3.401601 0.989692 2.953847 1.849702 4.777544 35 H 5.534281 3.072480 5.178142 0.969862 5.920476 21 22 23 24 25 21 H 0.000000 22 H 3.748335 0.000000 23 H 3.820001 2.901401 0.000000 24 H 3.883246 2.540457 3.951100 0.000000 25 H 2.929138 2.336963 4.481776 3.376210 0.000000 26 H 3.631473 4.237514 3.700245 2.630021 4.973464 27 H 4.757439 3.389641 2.938024 2.402344 5.091777 28 H 6.459436 4.786958 3.342143 6.785545 6.370452 29 H 6.069591 5.492879 3.363978 7.226672 6.729261 30 H 5.803105 4.632583 2.257394 6.059444 6.337730 31 H 3.704483 4.671694 5.413988 2.543201 4.440587 32 H 2.192708 4.077818 4.938696 2.905575 3.180235 33 H 4.606565 7.736134 6.221138 8.167684 7.212189 34 H 2.496926 5.786028 5.044335 5.039737 5.280994 35 H 3.560912 6.190783 6.296949 4.639566 5.451845 26 27 28 29 30 26 H 0.000000 27 H 2.227397 0.000000 28 H 7.027204 5.814885 0.000000 29 H 6.894653 6.161308 1.764571 0.000000 30 H 5.739969 4.649690 1.783678 1.779946 0.000000 31 H 2.413567 3.947894 8.620189 8.622116 7.645124 32 H 3.058343 4.499484 7.933255 7.823554 7.168955 33 H 6.770487 8.051939 7.808939 6.420628 7.030083 34 H 3.431451 5.366901 8.007628 7.262443 6.898385 35 H 3.497096 5.603140 9.490047 9.060517 8.421265 31 32 33 34 35 31 H 0.000000 32 H 1.774717 0.000000 33 H 7.584752 6.392549 0.000000 34 H 3.726320 2.967434 4.031229 0.000000 35 H 2.379682 2.317655 6.214586 2.302884 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321072 0.008110 0.722178 2 6 0 0.186790 0.016423 0.458802 3 6 0 -1.792077 1.484192 0.799947 4 7 0 -2.057479 -0.740976 -0.266570 5 8 0 0.465062 0.690644 -0.766682 6 8 0 0.688704 -1.284113 0.321648 7 6 0 -1.327056 2.313334 -0.413541 8 8 0 -1.255672 2.139650 1.949706 9 6 0 -2.720194 -1.895296 0.052073 10 6 0 0.158300 2.083243 -0.762808 11 15 0 2.257310 -1.476223 -0.121256 12 8 0 -2.165528 1.904221 -1.494497 13 6 0 -3.387453 -2.603788 -1.115460 14 8 0 -2.793893 -2.321367 1.198756 15 6 0 1.148604 2.877204 0.098222 16 8 0 2.737329 -2.547093 0.987082 17 8 0 2.996939 -0.141626 0.404869 18 8 0 2.472782 -1.902136 -1.518531 19 8 0 2.459369 2.485472 -0.326154 20 1 0 -1.512699 -0.486869 1.680252 21 1 0 0.697186 0.520783 1.288154 22 1 0 -2.889501 1.498777 0.809391 23 1 0 -2.038112 -0.396635 -1.215622 24 1 0 -1.489919 3.375759 -0.176526 25 1 0 -1.576312 1.668658 2.735026 26 1 0 0.325469 2.388953 -1.803668 27 1 0 -1.843266 2.324062 -2.307332 28 1 0 -4.461406 -2.679149 -0.919487 29 1 0 -2.991997 -3.622277 -1.174551 30 1 0 -3.231641 -2.107587 -2.078152 31 1 0 0.986075 3.949276 -0.084862 32 1 0 0.994214 2.689813 1.165461 33 1 0 3.186261 -3.282443 0.539541 34 1 0 2.764206 0.674625 -0.104110 35 1 0 3.108362 2.924683 0.245278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864144 0.3178046 0.2125627 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1909.3039952368 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66123780 A.U. after 12 cycles Convg = 0.7633D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006861603 RMS 0.000715137 Step number 21 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00354 0.00400 0.00589 0.00806 0.01039 Eigenvalues --- 0.01307 0.01344 0.01392 0.01528 0.01580 Eigenvalues --- 0.01961 0.02268 0.02753 0.03248 0.03363 Eigenvalues --- 0.03613 0.04417 0.04754 0.04959 0.05023 Eigenvalues --- 0.05250 0.05445 0.05653 0.05722 0.05865 Eigenvalues --- 0.06022 0.06459 0.06733 0.06862 0.07289 Eigenvalues --- 0.07329 0.07424 0.08083 0.08348 0.10183 Eigenvalues --- 0.10585 0.11310 0.11839 0.13471 0.14089 Eigenvalues --- 0.14775 0.15435 0.15777 0.15842 0.16002 Eigenvalues --- 0.16009 0.16029 0.16038 0.16099 0.16151 Eigenvalues --- 0.16568 0.17063 0.17756 0.19084 0.20884 Eigenvalues --- 0.21176 0.21941 0.22444 0.23131 0.24542 Eigenvalues --- 0.25201 0.25346 0.25719 0.26359 0.26930 Eigenvalues --- 0.27191 0.28594 0.30401 0.34116 0.34263 Eigenvalues --- 0.34310 0.34401 0.34484 0.34503 0.34613 Eigenvalues --- 0.34654 0.34740 0.35214 0.38125 0.38603 Eigenvalues --- 0.40286 0.41140 0.42014 0.42411 0.45212 Eigenvalues --- 0.51222 0.51304 0.51501 0.53102 0.60509 Eigenvalues --- 0.62336 0.65743 0.75478 0.78109 0.81112 Eigenvalues --- 0.93330 0.96188 1.01585 1.241891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.623 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96886 -0.00427 0.03541 Cosine: 0.994 > 0.840 Length: 1.037 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01757818 RMS(Int)= 0.00007826 Iteration 2 RMS(Cart)= 0.00010953 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89263 -0.00031 0.00001 0.00013 0.00015 2.89278 R2 2.93164 0.00038 -0.00016 0.00268 0.00252 2.93416 R3 2.72609 0.00028 0.00008 0.00032 0.00040 2.72649 R4 2.06977 0.00004 0.00001 0.00020 0.00021 2.06998 R5 2.69498 0.00089 0.00012 0.00100 0.00113 2.69611 R6 2.64705 0.00010 0.00008 -0.00177 -0.00169 2.64536 R7 2.07242 -0.00046 -0.00001 -0.00068 -0.00070 2.07173 R8 2.91304 -0.00006 -0.00013 0.00045 0.00032 2.91336 R9 2.69861 0.00005 -0.00008 0.00032 0.00023 2.69884 R10 2.07409 0.00002 0.00003 -0.00002 0.00001 2.07410 R11 2.58636 0.00145 0.00025 0.00099 0.00124 2.58760 R12 1.90820 0.00040 0.00010 0.00016 0.00026 1.90846 R13 2.69473 0.00053 0.00005 -0.00139 -0.00135 2.69338 R14 3.10145 -0.00062 -0.00060 -0.00099 -0.00159 3.09986 R15 2.91607 0.00033 -0.00004 0.00031 0.00027 2.91634 R16 2.69832 0.00023 0.00009 0.00006 0.00015 2.69847 R17 2.07994 -0.00009 -0.00006 -0.00012 -0.00019 2.07975 R18 1.83349 0.00006 -0.00001 0.00010 0.00010 1.83359 R19 2.87234 -0.00002 0.00017 -0.00068 -0.00051 2.87183 R20 2.31586 -0.00018 -0.00014 0.00021 0.00007 2.31593 R21 2.89840 0.00049 -0.00013 0.00103 0.00090 2.89930 R22 2.07422 -0.00001 0.00004 -0.00002 0.00002 2.07424 R23 3.05037 -0.00169 -0.00052 -0.00326 -0.00378 3.04659 R24 3.05003 -0.00686 -0.00043 -0.00684 -0.00727 3.04275 R25 2.79028 0.00056 0.00015 0.00021 0.00036 2.79064 R26 1.83296 0.00001 -0.00000 0.00001 0.00001 1.83297 R27 2.06790 0.00006 0.00000 0.00008 0.00009 2.06799 R28 2.06767 0.00002 0.00000 0.00008 0.00009 2.06776 R29 2.06773 -0.00002 -0.00004 0.00005 0.00001 2.06775 R30 2.70677 0.00028 -0.00013 0.00168 0.00155 2.70832 R31 2.07808 -0.00014 0.00001 -0.00046 -0.00046 2.07762 R32 2.06832 -0.00008 0.00007 -0.00045 -0.00038 2.06794 R33 1.83466 -0.00008 0.00014 -0.00080 -0.00066 1.83400 R34 1.87025 -0.00065 -0.00029 -0.00045 -0.00074 1.86950 R35 1.83277 0.00011 -0.00003 0.00024 0.00020 1.83298 A1 1.87815 0.00016 0.00014 0.00178 0.00191 1.88005 A2 1.96898 -0.00041 -0.00017 -0.00224 -0.00241 1.96658 A3 1.90213 0.00033 -0.00007 0.00331 0.00324 1.90537 A4 1.95352 0.00017 0.00001 0.00080 0.00082 1.95433 A5 1.91031 -0.00008 -0.00004 -0.00144 -0.00148 1.90883 A6 1.84997 -0.00015 0.00013 -0.00219 -0.00206 1.84791 A7 1.92052 -0.00001 0.00019 -0.00014 0.00004 1.92056 A8 1.94418 -0.00155 -0.00042 -0.00090 -0.00131 1.94288 A9 1.90798 0.00020 0.00027 0.00031 0.00058 1.90856 A10 1.85968 0.00113 0.00008 0.00048 0.00056 1.86024 A11 1.91943 -0.00033 0.00000 -0.00188 -0.00186 1.91756 A12 1.91164 0.00058 -0.00014 0.00209 0.00195 1.91359 A13 1.96138 0.00011 -0.00020 0.00242 0.00221 1.96359 A14 1.94232 0.00004 -0.00002 -0.00084 -0.00086 1.94146 A15 1.89299 -0.00001 0.00014 0.00057 0.00072 1.89371 A16 1.84794 0.00004 -0.00025 0.00050 0.00026 1.84820 A17 1.87680 -0.00020 0.00023 -0.00153 -0.00129 1.87551 A18 1.94180 0.00002 0.00009 -0.00117 -0.00108 1.94072 A19 2.12417 0.00036 -0.00011 0.00132 0.00125 2.12542 A20 2.04577 0.00010 -0.00018 0.00113 0.00098 2.04676 A21 2.11263 -0.00046 0.00025 -0.00287 -0.00258 2.11005 A22 2.00136 0.00001 0.00029 -0.00216 -0.00190 1.99946 A23 2.06868 0.00377 0.00055 0.00293 0.00348 2.07216 A24 1.96963 0.00002 -0.00018 -0.00332 -0.00352 1.96611 A25 1.83868 0.00008 0.00018 0.00163 0.00181 1.84049 A26 1.88077 -0.00003 0.00013 -0.00075 -0.00061 1.88017 A27 1.92961 -0.00002 0.00017 -0.00012 0.00006 1.92967 A28 1.91251 -0.00006 -0.00009 0.00150 0.00141 1.91392 A29 1.93124 0.00002 -0.00021 0.00106 0.00084 1.93209 A30 1.88045 0.00051 0.00001 0.00201 0.00202 1.88248 A31 2.01182 -0.00025 -0.00018 -0.00016 -0.00035 2.01146 A32 2.14146 0.00030 -0.00003 0.00083 0.00078 2.14225 A33 2.12971 -0.00005 0.00021 -0.00048 -0.00028 2.12943 A34 1.93189 -0.00037 0.00013 -0.00321 -0.00311 1.92879 A35 1.94782 0.00174 0.00005 0.00650 0.00656 1.95439 A36 1.80972 -0.00027 0.00018 -0.00036 -0.00018 1.80954 A37 2.00121 -0.00112 0.00015 -0.00163 -0.00146 1.99976 A38 1.89621 0.00022 -0.00013 -0.00048 -0.00061 1.89560 A39 1.86485 -0.00014 -0.00041 -0.00081 -0.00123 1.86362 A40 1.74831 -0.00057 0.00022 -0.00148 -0.00126 1.74705 A41 1.82681 0.00142 -0.00008 0.00404 0.00396 1.83077 A42 2.01375 -0.00020 0.00024 -0.00140 -0.00116 2.01259 A43 1.76040 -0.00038 0.00020 -0.00100 -0.00080 1.75960 A44 1.99874 0.00015 0.00011 0.00050 0.00061 1.99935 A45 2.07158 -0.00041 -0.00058 -0.00059 -0.00117 2.07041 A46 1.89155 0.00000 0.00007 -0.00018 -0.00010 1.89145 A47 1.90220 -0.00014 0.00018 -0.00173 -0.00155 1.90065 A48 1.89305 0.00017 -0.00015 0.00179 0.00164 1.89469 A49 1.98441 -0.00002 -0.00014 0.00044 0.00030 1.98470 A50 1.87578 -0.00006 0.00000 -0.00050 -0.00050 1.87528 A51 1.90556 0.00004 0.00011 -0.00038 -0.00028 1.90528 A52 1.89984 0.00000 0.00001 0.00034 0.00036 1.90020 A53 1.85767 0.00125 -0.00040 0.00415 0.00375 1.86142 A54 1.89206 0.00005 0.00011 0.00156 0.00167 1.89373 A55 1.94732 0.00002 0.00016 0.00081 0.00097 1.94829 A56 1.93109 -0.00066 0.00014 -0.00123 -0.00110 1.92999 A57 1.95105 -0.00063 0.00022 -0.00496 -0.00474 1.94631 A58 1.88431 -0.00003 -0.00021 -0.00016 -0.00038 1.88394 A59 1.90020 -0.00050 0.00019 -0.00130 -0.00111 1.89908 A60 1.98949 -0.00034 -0.00082 0.00195 0.00113 1.99063 A61 1.89014 0.00012 0.00017 0.00006 0.00022 1.89036 D1 -1.04275 0.00044 0.00045 0.00844 0.00889 -1.03386 D2 -3.10121 0.00001 0.00049 0.00849 0.00898 -3.09223 D3 1.06693 0.00015 0.00075 0.00624 0.00699 1.07391 D4 1.12072 0.00050 0.00044 0.00926 0.00970 1.13041 D5 -0.93774 0.00006 0.00049 0.00930 0.00979 -0.92796 D6 -3.05279 0.00020 0.00075 0.00705 0.00779 -3.04500 D7 -3.11271 0.00027 0.00045 0.00733 0.00779 -3.10492 D8 1.11202 -0.00016 0.00050 0.00738 0.00788 1.11990 D9 -1.00303 -0.00002 0.00076 0.00513 0.00588 -0.99715 D10 0.89586 -0.00011 0.00058 -0.00797 -0.00739 0.88847 D11 -1.17329 -0.00025 0.00104 -0.00965 -0.00861 -1.18190 D12 2.96835 -0.00029 0.00084 -0.00803 -0.00718 2.96116 D13 -1.27696 0.00019 0.00070 -0.00693 -0.00624 -1.28320 D14 2.93707 0.00005 0.00115 -0.00861 -0.00745 2.92962 D15 0.79552 0.00001 0.00095 -0.00698 -0.00603 0.78949 D16 2.96056 0.00033 0.00055 -0.00379 -0.00325 2.95732 D17 0.89141 0.00019 0.00101 -0.00547 -0.00446 0.88695 D18 -1.25014 0.00015 0.00081 -0.00384 -0.00304 -1.25317 D19 1.98811 0.00020 -0.00177 0.01410 0.01234 2.00045 D20 -1.11642 0.00017 -0.00499 0.02694 0.02195 -1.09446 D21 -2.17373 0.00023 -0.00171 0.01539 0.01368 -2.16006 D22 1.00492 0.00020 -0.00493 0.02822 0.02329 1.02822 D23 -0.09216 0.00013 -0.00167 0.01272 0.01105 -0.08110 D24 3.08650 0.00010 -0.00489 0.02556 0.02067 3.10717 D25 1.14827 -0.00004 -0.00117 0.00446 0.00326 1.15153 D26 -3.02492 -0.00124 -0.00153 0.00359 0.00205 -3.02287 D27 -0.95452 -0.00007 -0.00164 0.00536 0.00370 -0.95082 D28 3.03126 0.00023 0.00081 -0.00277 -0.00197 3.02929 D29 0.93648 0.00042 0.00076 -0.00239 -0.00163 0.93486 D30 -1.13901 -0.00014 0.00079 -0.00156 -0.00077 -1.13978 D31 -0.80058 -0.00028 -0.00094 -0.00096 -0.00190 -0.80248 D32 1.30637 -0.00025 -0.00071 -0.00194 -0.00265 1.30372 D33 -2.91451 -0.00020 -0.00080 -0.00024 -0.00104 -2.91556 D34 1.32329 -0.00015 -0.00124 -0.00025 -0.00149 1.32180 D35 -2.85295 -0.00011 -0.00101 -0.00122 -0.00224 -2.85518 D36 -0.79064 -0.00006 -0.00110 0.00048 -0.00063 -0.79127 D37 -2.88255 -0.00020 -0.00115 -0.00211 -0.00326 -2.88581 D38 -0.77559 -0.00017 -0.00092 -0.00308 -0.00401 -0.77960 D39 1.28671 -0.00012 -0.00101 -0.00139 -0.00240 1.28431 D40 -1.06291 0.00003 0.00070 -0.00191 -0.00122 -1.06412 D41 3.08421 -0.00015 0.00111 -0.00470 -0.00358 3.08063 D42 1.05031 0.00005 0.00093 -0.00257 -0.00164 1.04867 D43 -3.08850 0.00009 -0.00068 0.00698 0.00630 -3.08220 D44 0.07397 -0.00017 -0.00099 -0.00349 -0.00448 0.06950 D45 0.01462 0.00014 0.00268 -0.00626 -0.00358 0.01104 D46 -3.10609 -0.00012 0.00237 -0.01673 -0.01436 -3.12045 D47 -1.00005 -0.00030 0.00062 -0.01501 -0.01440 -1.01445 D48 1.25133 -0.00071 0.00097 -0.01457 -0.01360 1.23773 D49 -3.03060 -0.00024 0.00061 -0.01278 -0.01217 -3.04277 D50 2.29189 0.00033 -0.00084 0.00786 0.00702 2.29891 D51 0.47369 0.00055 -0.00110 0.00837 0.00727 0.48097 D52 -1.83601 0.00002 -0.00042 0.00671 0.00629 -1.82972 D53 0.80833 0.00052 0.00042 0.01202 0.01244 0.82077 D54 -1.41403 -0.00063 0.00011 0.00720 0.00731 -1.40672 D55 2.78455 0.00012 0.00063 0.00962 0.01025 2.79480 D56 -1.24590 0.00042 0.00019 0.01219 0.01238 -1.23352 D57 2.81493 -0.00073 -0.00012 0.00737 0.00725 2.82218 D58 0.73032 0.00002 0.00040 0.00979 0.01019 0.74051 D59 2.90413 0.00045 0.00041 0.00993 0.01034 2.91446 D60 0.68177 -0.00070 0.00010 0.00511 0.00521 0.68698 D61 -1.40284 0.00004 0.00062 0.00754 0.00815 -1.39469 D62 -3.02821 -0.00022 0.00170 -0.01584 -0.01412 -3.04233 D63 -0.89522 -0.00016 0.00170 -0.01891 -0.01722 -0.91244 D64 1.22691 -0.00024 0.00156 -0.01639 -0.01483 1.21208 D65 -2.10598 -0.00018 0.00047 -0.00935 -0.00888 -2.11487 D66 2.14000 -0.00012 0.00045 -0.00881 -0.00835 2.13165 D67 0.02399 -0.00024 0.00064 -0.01081 -0.01017 0.01381 D68 1.01488 0.00009 0.00077 0.00105 0.00182 1.01670 D69 -1.02232 0.00014 0.00075 0.00160 0.00235 -1.01997 D70 -3.13833 0.00003 0.00094 -0.00041 0.00052 -3.13781 D71 0.87893 0.00029 0.00195 -0.01042 -0.00846 0.87048 D72 2.95675 0.00022 0.00195 -0.00879 -0.00683 2.94992 D73 -1.25373 0.00023 0.00185 -0.00751 -0.00565 -1.25938 D74 3.09314 0.00035 0.00230 -0.01056 -0.00827 3.08488 D75 -1.11223 0.00028 0.00230 -0.00893 -0.00663 -1.11887 D76 0.96048 0.00029 0.00220 -0.00765 -0.00546 0.95502 D77 -1.08801 -0.00017 0.00195 -0.01275 -0.01080 -1.09881 D78 0.98981 -0.00024 0.00195 -0.01112 -0.00917 0.98063 D79 3.06252 -0.00023 0.00185 -0.00984 -0.00800 3.05452 D80 2.26783 -0.00064 -0.00005 -0.00092 -0.00097 2.26686 D81 -2.14365 0.00061 -0.00003 0.00269 0.00266 -2.14099 D82 0.10211 -0.00009 -0.00055 0.00152 0.00097 0.10308 D83 -1.24192 -0.00037 -0.00127 0.01361 0.01234 -1.22958 D84 -3.05106 -0.00002 -0.00155 0.01445 0.01290 -3.03816 D85 1.03427 0.00035 -0.00148 0.01498 0.01350 1.04777 D86 -3.07152 -0.00010 0.00050 -0.00872 -0.00822 -3.07974 D87 1.15954 -0.00054 0.00053 -0.01233 -0.01180 1.14774 D88 -0.94122 0.00037 0.00056 -0.00796 -0.00741 -0.94863 Item Value Threshold Converged? Maximum Force 0.006862 0.002500 NO RMS Force 0.000715 0.001667 YES Maximum Displacement 0.075760 0.010000 NO RMS Displacement 0.017584 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530794 0.000000 3 C 1.552693 2.490175 0.000000 4 N 1.442798 2.475473 2.483768 0.000000 5 O 2.423978 1.426717 2.857860 2.946680 0.000000 6 O 2.420967 1.399865 3.748676 2.851393 2.266106 7 C 2.572966 2.888046 1.541686 3.151909 2.440181 8 O 2.461104 2.976104 1.428164 3.722407 3.529643 9 C 2.457123 3.507800 3.581312 1.369299 4.193847 10 C 2.949784 2.399453 2.567274 3.632854 1.425276 11 P 3.964041 2.618731 5.103483 4.370002 2.887729 12 O 3.040148 3.590107 2.364106 2.927948 2.976791 13 C 3.804345 4.701975 4.788977 2.441249 5.087199 14 O 2.799881 3.869221 3.951529 2.278629 4.866155 15 C 3.829707 3.036750 3.320184 4.850291 2.453994 16 O 4.799835 3.654844 6.071150 5.257404 4.328119 17 O 4.341295 2.824578 5.091558 5.136373 2.924660 18 O 4.797633 3.577541 5.914067 4.828428 3.361487 19 O 4.630647 3.437288 4.502100 5.554745 2.726768 20 H 1.095388 2.155095 2.176878 2.036243 3.361572 21 H 2.158123 1.096312 2.720286 3.404039 2.073785 22 H 2.167274 3.434807 1.097567 2.621074 3.789963 23 H 2.106385 2.804747 2.779788 1.009913 2.760611 24 H 3.491964 3.812025 2.149693 4.162999 3.372581 25 H 2.624099 3.330192 1.957300 3.878933 4.174847 26 H 3.846782 3.280905 3.475151 4.241058 1.994028 27 H 3.858155 4.139408 3.221235 3.707295 3.219703 28 H 4.450852 5.548817 5.238570 3.158499 5.976566 29 H 4.421925 5.097622 5.604158 3.160525 5.550322 30 H 3.996016 4.753226 4.825172 2.554881 4.821580 31 H 4.635121 4.049339 3.814601 5.601279 3.373306 32 H 3.560444 2.882415 3.045786 4.806390 2.839657 33 H 5.577906 4.457810 6.898395 5.861282 4.988541 34 H 4.223559 2.720149 4.725238 5.030556 2.403414 35 H 5.316698 4.124538 5.128704 6.358495 3.617772 6 7 8 9 10 6 O 0.000000 7 C 4.187899 0.000000 8 O 4.268732 2.371157 0.000000 9 C 3.476830 4.462780 4.688421 0.000000 10 C 3.575525 1.543259 3.055681 4.988230 0.000000 11 P 1.640377 5.225853 5.464277 4.999667 4.183556 12 O 4.639729 1.427971 3.572002 4.147402 2.443102 13 C 4.509852 5.386023 6.034776 1.519706 5.900571 14 O 3.752506 5.124397 4.770160 1.225536 5.661518 15 C 4.192941 2.589433 3.110419 6.146025 1.534244 16 O 2.493467 6.491255 6.250464 5.565711 5.582776 17 O 2.577077 5.057838 5.096783 5.998019 3.805798 18 O 2.634975 5.774112 6.507576 5.426934 4.667483 19 O 4.210015 3.793999 4.355230 6.800021 2.380774 20 H 2.711521 3.502954 2.650026 2.467685 3.917925 21 H 2.047730 3.199220 2.635096 4.366375 2.628831 22 H 4.558352 2.144008 2.092305 3.475177 3.476724 23 H 3.227034 2.933086 4.140986 2.077282 3.357144 24 H 5.169690 1.100558 2.470732 5.419135 2.176162 25 H 4.447955 3.224700 0.970294 4.598565 3.923748 26 H 4.258641 2.160469 4.075815 5.595214 1.097640 27 H 5.132909 1.962920 4.301752 4.931322 2.546874 28 H 5.472828 5.925017 6.459537 2.141128 6.648972 29 H 4.599769 6.220011 6.776502 2.136644 6.543867 30 H 4.653385 5.104365 6.178999 2.200993 5.563346 31 H 5.258280 2.855602 3.518302 6.927635 2.152503 32 H 4.080365 2.830011 2.428814 5.999739 2.188402 33 H 3.201695 7.250422 7.165730 6.074262 6.296526 34 H 2.881013 4.431621 4.762277 6.066320 3.046418 35 H 4.858586 4.526823 4.733911 7.570998 3.232997 11 12 13 14 15 11 P 0.000000 12 O 5.722804 0.000000 13 C 5.828014 4.698477 0.000000 14 O 5.301964 5.056145 2.405361 0.000000 15 C 4.509227 3.804538 7.223365 6.614322 0.000000 16 O 1.612184 7.060537 6.447054 5.544748 5.732734 17 O 1.610155 5.875437 7.005569 6.252029 3.579869 18 O 1.476745 5.977622 5.901079 5.956179 5.227365 19 O 3.978936 4.811608 7.802033 7.281978 1.433180 20 H 4.298324 4.031679 3.975291 2.289883 4.559608 21 H 2.903666 4.224886 5.674370 4.508584 2.669051 22 H 6.017940 2.451490 4.557803 3.832564 4.317847 23 H 4.532836 2.343667 2.586494 3.178987 4.762865 24 H 6.136771 2.088388 6.349731 6.002033 2.701055 25 H 5.740615 4.279887 6.026101 4.435230 3.966899 26 H 4.636297 2.559864 6.285485 6.414923 2.128603 27 H 6.001668 0.969964 5.324218 5.911970 3.885971 28 H 6.861830 5.171049 1.094332 2.718253 7.966406 29 H 5.752920 5.609555 1.094211 2.713939 7.816736 30 H 5.839606 4.206199 1.094205 3.312785 6.993815 31 H 5.581727 4.019057 7.956703 7.433487 1.099429 32 H 4.561645 4.202326 7.238226 6.272146 1.094309 33 H 2.133068 7.708210 6.777994 6.096800 6.514581 34 H 2.206782 5.272612 7.045156 6.457171 2.761867 35 H 4.517541 5.650937 8.647508 7.953179 1.966792 16 17 18 19 20 16 O 0.000000 17 O 2.483176 0.000000 18 O 2.599733 2.655504 0.000000 19 O 5.210278 2.790436 4.563664 0.000000 20 H 4.776399 4.708862 5.304881 5.334913 0.000000 21 H 3.703440 2.563397 4.111210 3.069944 2.461371 22 H 6.934445 6.140996 6.754389 5.549496 2.570256 23 H 5.644580 5.285174 4.727072 5.423551 2.944359 24 H 7.377508 5.756283 6.730934 4.056130 4.285870 25 H 6.303521 5.473918 6.884054 5.113556 2.399686 26 H 6.160217 4.299487 4.802125 2.606386 4.879952 27 H 7.451654 6.085388 6.079734 4.756864 4.898547 28 H 7.424603 7.988441 6.989555 8.665310 4.504289 29 H 6.181987 7.095653 5.727965 8.240996 4.486220 30 H 6.687438 6.979309 5.708646 7.535769 4.437814 31 H 6.823445 4.608637 6.212254 2.090574 5.380708 32 H 5.545706 3.592693 5.540648 2.098068 4.062755 33 H 0.970512 3.142404 2.576558 5.883626 5.586773 34 H 3.396067 0.989298 2.954611 1.862035 4.778249 35 H 5.551051 3.099773 5.208574 0.969969 5.904256 21 22 23 24 25 21 H 0.000000 22 H 3.755320 0.000000 23 H 3.813773 2.915857 0.000000 24 H 3.891187 2.538013 3.970606 0.000000 25 H 2.945950 2.337217 4.490650 3.375790 0.000000 26 H 3.624872 4.238063 3.723147 2.627411 4.970725 27 H 4.761881 3.389862 2.969214 2.397452 5.093492 28 H 6.460906 4.787697 3.345072 6.791319 6.368385 29 H 6.063880 5.490204 3.357028 7.233091 6.722527 30 H 5.799014 4.633805 2.254462 6.069543 6.336769 31 H 3.699450 4.669167 5.430694 2.549679 4.430722 32 H 2.192368 4.065060 4.942569 2.905200 3.162765 33 H 4.611993 7.733453 6.177130 8.172130 7.233717 34 H 2.494123 5.795244 5.038960 5.059070 5.297343 35 H 3.544158 6.182162 6.305424 4.641997 5.432789 26 27 28 29 30 26 H 0.000000 27 H 2.238561 0.000000 28 H 7.051097 5.836594 0.000000 29 H 6.922109 6.187878 1.764325 0.000000 30 H 5.768415 4.677404 1.783547 1.780217 0.000000 31 H 2.410793 3.956897 8.630639 8.632862 7.661352 32 H 3.058064 4.502947 7.930117 7.820858 7.171034 33 H 6.766722 8.044221 7.778984 6.379973 6.985144 34 H 3.438557 5.380634 8.011104 7.261187 6.898200 35 H 3.502860 5.617125 9.498343 9.070614 8.436272 31 32 33 34 35 31 H 0.000000 32 H 1.774116 0.000000 33 H 7.594912 6.416535 0.000000 34 H 3.745391 3.000384 4.026333 0.000000 35 H 2.375300 2.316896 6.237022 2.328950 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319326 0.013227 0.718046 2 6 0 0.188890 0.021134 0.456225 3 6 0 -1.795664 1.489679 0.781637 4 7 0 -2.050626 -0.748125 -0.265422 5 8 0 0.468702 0.694530 -0.770056 6 8 0 0.688775 -1.279420 0.320963 7 6 0 -1.324737 2.314492 -0.432738 8 8 0 -1.271200 2.153372 1.932333 9 6 0 -2.723646 -1.894118 0.064308 10 6 0 0.165349 2.087136 -0.763799 11 15 0 2.255320 -1.479776 -0.122471 12 8 0 -2.149746 1.895412 -1.520320 13 6 0 -3.375629 -2.620835 -1.100299 14 8 0 -2.808146 -2.305186 1.215751 15 6 0 1.142152 2.883648 0.111032 16 8 0 2.725909 -2.556864 0.980962 17 8 0 3.007352 -0.157667 0.405805 18 8 0 2.466380 -1.902396 -1.521621 19 8 0 2.462289 2.490459 -0.284753 20 1 0 -1.514900 -0.473311 1.679767 21 1 0 0.698697 0.527605 1.284165 22 1 0 -2.893163 1.501843 0.782339 23 1 0 -2.013909 -0.425167 -1.221599 24 1 0 -1.494884 3.377131 -0.202355 25 1 0 -1.597732 1.688201 2.718757 26 1 0 0.344786 2.396546 -1.801529 27 1 0 -1.829350 2.323351 -2.329668 28 1 0 -4.451434 -2.695285 -0.914115 29 1 0 -2.978526 -3.639620 -1.141307 30 1 0 -3.211174 -2.137622 -2.068154 31 1 0 0.985231 3.955345 -0.077609 32 1 0 0.971196 2.700293 1.176240 33 1 0 3.168842 -3.293451 0.530247 34 1 0 2.774285 0.664899 -0.091965 35 1 0 3.099752 2.938667 0.292819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3854665 0.3181220 0.2123745 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1908.8464981255 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66136490 A.U. after 11 cycles Convg = 0.6078D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004098288 RMS 0.000356872 Step number 22 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 8.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00325 0.00370 0.00619 0.00780 0.01056 Eigenvalues --- 0.01279 0.01343 0.01398 0.01518 0.01577 Eigenvalues --- 0.01870 0.02429 0.02792 0.03248 0.03360 Eigenvalues --- 0.03652 0.04380 0.04676 0.04946 0.05005 Eigenvalues --- 0.05237 0.05372 0.05664 0.05714 0.05850 Eigenvalues --- 0.06026 0.06439 0.06788 0.06959 0.07296 Eigenvalues --- 0.07319 0.07435 0.08080 0.08411 0.10130 Eigenvalues --- 0.10631 0.11349 0.11854 0.13460 0.14070 Eigenvalues --- 0.14766 0.15385 0.15780 0.15841 0.15979 Eigenvalues --- 0.16005 0.16027 0.16054 0.16085 0.16170 Eigenvalues --- 0.16601 0.17022 0.17770 0.19032 0.20866 Eigenvalues --- 0.21178 0.22022 0.22791 0.23244 0.24976 Eigenvalues --- 0.25196 0.25426 0.25769 0.26516 0.27133 Eigenvalues --- 0.28359 0.28864 0.30887 0.34115 0.34258 Eigenvalues --- 0.34311 0.34418 0.34484 0.34496 0.34619 Eigenvalues --- 0.34654 0.34725 0.35232 0.37467 0.38859 Eigenvalues --- 0.40233 0.41338 0.42154 0.42334 0.45152 Eigenvalues --- 0.48044 0.51236 0.51340 0.51533 0.56774 Eigenvalues --- 0.62331 0.65128 0.75570 0.78090 0.80389 Eigenvalues --- 0.93353 0.95874 1.01615 1.146561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.654 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37385 -0.18370 -0.38406 0.19391 Cosine: 0.926 > 0.710 Length: 1.068 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01256932 RMS(Int)= 0.00012662 Iteration 2 RMS(Cart)= 0.00017515 RMS(Int)= 0.00000945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000945 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89278 -0.00010 -0.00027 -0.00028 -0.00054 2.89224 R2 2.93416 -0.00007 0.00086 0.00010 0.00097 2.93513 R3 2.72649 0.00012 0.00001 0.00036 0.00036 2.72686 R4 2.06998 -0.00004 0.00011 -0.00021 -0.00010 2.06989 R5 2.69611 0.00054 0.00032 0.00064 0.00097 2.69708 R6 2.64536 -0.00004 -0.00133 -0.00045 -0.00177 2.64359 R7 2.07173 -0.00014 -0.00032 -0.00040 -0.00072 2.07101 R8 2.91336 -0.00013 0.00016 -0.00009 0.00006 2.91343 R9 2.69884 -0.00005 -0.00014 0.00032 0.00018 2.69902 R10 2.07410 0.00001 0.00005 -0.00008 -0.00004 2.07406 R11 2.58760 0.00077 0.00059 0.00088 0.00147 2.58907 R12 1.90846 0.00028 0.00012 0.00035 0.00047 1.90893 R13 2.69338 0.00011 -0.00044 -0.00069 -0.00114 2.69224 R14 3.09986 -0.00039 -0.00168 -0.00070 -0.00238 3.09748 R15 2.91634 0.00021 0.00040 0.00112 0.00151 2.91785 R16 2.69847 -0.00026 -0.00036 -0.00062 -0.00098 2.69749 R17 2.07975 -0.00006 -0.00024 0.00003 -0.00021 2.07954 R18 1.83359 -0.00003 -0.00004 0.00002 -0.00002 1.83357 R19 2.87183 0.00010 -0.00001 -0.00017 -0.00018 2.87165 R20 2.31593 -0.00028 -0.00007 -0.00003 -0.00009 2.31583 R21 2.89930 -0.00027 -0.00024 -0.00057 -0.00081 2.89849 R22 2.07424 0.00002 0.00008 -0.00006 0.00003 2.07427 R23 3.04659 -0.00024 -0.00270 -0.00077 -0.00347 3.04312 R24 3.04275 -0.00410 -0.00411 -0.00496 -0.00907 3.03369 R25 2.79064 0.00043 0.00030 0.00021 0.00051 2.79116 R26 1.83297 -0.00001 0.00006 -0.00008 -0.00002 1.83294 R27 2.06799 0.00008 0.00007 0.00023 0.00029 2.06828 R28 2.06776 -0.00004 0.00000 -0.00009 -0.00009 2.06767 R29 2.06775 -0.00004 -0.00002 -0.00004 -0.00006 2.06768 R30 2.70832 -0.00002 0.00057 0.00031 0.00088 2.70920 R31 2.07762 -0.00005 -0.00033 0.00004 -0.00029 2.07733 R32 2.06794 0.00000 -0.00022 -0.00008 -0.00030 2.06765 R33 1.83400 0.00028 -0.00012 -0.00003 -0.00014 1.83386 R34 1.86950 -0.00055 -0.00058 -0.00091 -0.00149 1.86801 R35 1.83298 -0.00015 0.00001 -0.00029 -0.00028 1.83270 A1 1.88005 0.00015 0.00085 -0.00157 -0.00072 1.87934 A2 1.96658 -0.00025 -0.00216 -0.00081 -0.00298 1.96360 A3 1.90537 0.00011 0.00242 0.00235 0.00477 1.91014 A4 1.95433 0.00008 -0.00054 0.00198 0.00143 1.95576 A5 1.90883 -0.00010 -0.00055 -0.00009 -0.00065 1.90817 A6 1.84791 0.00001 0.00007 -0.00174 -0.00166 1.84625 A7 1.92056 -0.00016 0.00068 -0.00213 -0.00143 1.91913 A8 1.94288 -0.00049 -0.00081 0.00116 0.00035 1.94323 A9 1.90856 0.00010 0.00122 0.00025 0.00147 1.91003 A10 1.86024 0.00042 -0.00023 0.00072 0.00048 1.86072 A11 1.91756 0.00003 -0.00086 -0.00041 -0.00126 1.91630 A12 1.91359 0.00011 -0.00007 0.00039 0.00032 1.91391 A13 1.96359 -0.00006 -0.00015 0.00028 0.00015 1.96373 A14 1.94146 -0.00000 -0.00052 -0.00026 -0.00076 1.94070 A15 1.89371 -0.00002 0.00061 -0.00025 0.00036 1.89406 A16 1.84820 0.00012 -0.00028 0.00103 0.00075 1.84895 A17 1.87551 -0.00007 0.00039 -0.00081 -0.00043 1.87508 A18 1.94072 0.00004 -0.00006 0.00001 -0.00006 1.94066 A19 2.12542 0.00006 0.00094 -0.00006 0.00093 2.12635 A20 2.04676 0.00008 -0.00032 0.00130 0.00105 2.04780 A21 2.11005 -0.00014 -0.00111 -0.00123 -0.00228 2.10777 A22 1.99946 0.00012 -0.00107 -0.00018 -0.00126 1.99820 A23 2.07216 0.00111 0.00046 0.00055 0.00101 2.07317 A24 1.96611 0.00023 -0.00230 0.00047 -0.00184 1.96427 A25 1.84049 -0.00018 0.00096 -0.00120 -0.00025 1.84024 A26 1.88017 0.00001 0.00014 0.00037 0.00052 1.88068 A27 1.92967 -0.00009 0.00005 -0.00171 -0.00166 1.92801 A28 1.91392 -0.00006 0.00117 0.00075 0.00192 1.91583 A29 1.93209 0.00010 -0.00003 0.00134 0.00131 1.93339 A30 1.88248 0.00006 0.00030 0.00103 0.00133 1.88381 A31 2.01146 -0.00010 -0.00003 -0.00049 -0.00053 2.01094 A32 2.14225 -0.00005 -0.00025 0.00036 0.00010 2.14235 A33 2.12943 0.00015 0.00030 0.00005 0.00034 2.12977 A34 1.92879 -0.00029 -0.00192 -0.00018 -0.00212 1.92666 A35 1.95439 0.00052 0.00331 0.00181 0.00512 1.95950 A36 1.80954 0.00002 0.00028 -0.00059 -0.00031 1.80923 A37 1.99976 -0.00013 -0.00130 0.00121 -0.00007 1.99969 A38 1.89560 0.00008 0.00060 -0.00110 -0.00050 1.89510 A39 1.86362 -0.00020 -0.00083 -0.00150 -0.00234 1.86128 A40 1.74705 -0.00013 -0.00016 -0.00076 -0.00092 1.74613 A41 1.83077 0.00013 -0.00028 0.00084 0.00057 1.83134 A42 2.01259 0.00005 0.00049 -0.00034 0.00016 2.01275 A43 1.75960 0.00012 0.00153 0.00041 0.00194 1.76154 A44 1.99935 -0.00012 0.00119 -0.00134 -0.00015 1.99920 A45 2.07041 -0.00005 -0.00242 0.00108 -0.00133 2.06907 A46 1.89145 -0.00009 -0.00014 -0.00116 -0.00130 1.89015 A47 1.90065 0.00014 -0.00016 0.00028 0.00012 1.90077 A48 1.89469 -0.00014 0.00021 -0.00032 -0.00011 1.89458 A49 1.98470 -0.00002 0.00014 0.00012 0.00026 1.98496 A50 1.87528 -0.00002 -0.00023 -0.00032 -0.00055 1.87473 A51 1.90528 -0.00004 -0.00023 -0.00020 -0.00043 1.90485 A52 1.90020 0.00008 0.00024 0.00041 0.00066 1.90086 A53 1.86142 -0.00037 0.00051 -0.00072 -0.00021 1.86121 A54 1.89373 0.00007 0.00114 -0.00040 0.00074 1.89447 A55 1.94829 0.00022 0.00064 0.00119 0.00183 1.95012 A56 1.92999 0.00002 0.00015 0.00009 0.00023 1.93022 A57 1.94631 0.00016 -0.00171 -0.00029 -0.00200 1.94430 A58 1.88394 -0.00010 -0.00062 0.00013 -0.00049 1.88345 A59 1.89908 -0.00013 0.00100 -0.00132 -0.00031 1.89877 A60 1.99063 0.00029 0.00046 0.00204 0.00250 1.99313 A61 1.89036 0.00004 0.00001 -0.00027 -0.00026 1.89010 D1 -1.03386 0.00005 0.00429 -0.00492 -0.00064 -1.03450 D2 -3.09223 -0.00006 0.00464 -0.00519 -0.00054 -3.09277 D3 1.07391 0.00005 0.00445 -0.00660 -0.00216 1.07175 D4 1.13041 0.00009 0.00277 -0.00408 -0.00131 1.12911 D5 -0.92796 -0.00002 0.00312 -0.00434 -0.00122 -0.92917 D6 -3.04500 0.00009 0.00293 -0.00576 -0.00283 -3.04783 D7 -3.10492 0.00003 0.00312 -0.00521 -0.00209 -3.10701 D8 1.11990 -0.00009 0.00348 -0.00547 -0.00200 1.11790 D9 -0.99715 0.00003 0.00329 -0.00689 -0.00362 -1.00076 D10 0.88847 0.00005 -0.00148 0.00234 0.00086 0.88933 D11 -1.18190 -0.00006 -0.00069 0.00101 0.00032 -1.18157 D12 2.96116 -0.00009 -0.00069 0.00134 0.00065 2.96181 D13 -1.28320 0.00021 0.00102 0.00317 0.00418 -1.27902 D14 2.92962 0.00010 0.00181 0.00184 0.00365 2.93327 D15 0.78949 0.00007 0.00181 0.00217 0.00398 0.79347 D16 2.95732 0.00021 0.00160 0.00419 0.00579 2.96311 D17 0.88695 0.00011 0.00239 0.00286 0.00525 0.89221 D18 -1.25317 0.00008 0.00239 0.00319 0.00558 -1.24759 D19 2.00045 0.00016 0.01357 0.01275 0.02633 2.02678 D20 -1.09446 0.00009 0.02084 0.01234 0.03317 -1.06129 D21 -2.16006 0.00023 0.01270 0.01156 0.02427 -2.13578 D22 1.02822 0.00016 0.01997 0.01115 0.03112 1.05933 D23 -0.08110 0.00016 0.01178 0.01145 0.02324 -0.05787 D24 3.10717 0.00009 0.01905 0.01104 0.03008 3.13725 D25 1.15153 0.00002 0.00010 0.00461 0.00470 1.15623 D26 -3.02287 -0.00041 -0.00063 0.00524 0.00461 -3.01826 D27 -0.95082 -0.00002 -0.00130 0.00591 0.00459 -0.94623 D28 3.02929 0.00017 -0.00122 -0.00281 -0.00402 3.02528 D29 0.93486 0.00039 -0.00144 -0.00133 -0.00278 0.93208 D30 -1.13978 0.00005 -0.00025 -0.00147 -0.00173 -1.14151 D31 -0.80248 -0.00005 -0.00461 0.00204 -0.00257 -0.80505 D32 1.30372 -0.00015 -0.00524 -0.00056 -0.00580 1.29792 D33 -2.91556 -0.00013 -0.00472 0.00055 -0.00417 -2.91972 D34 1.32180 -0.00001 -0.00549 0.00257 -0.00293 1.31888 D35 -2.85518 -0.00011 -0.00613 -0.00003 -0.00616 -2.86134 D36 -0.79127 -0.00009 -0.00561 0.00109 -0.00452 -0.79580 D37 -2.88581 0.00005 -0.00552 0.00271 -0.00282 -2.88862 D38 -0.77960 -0.00004 -0.00616 0.00011 -0.00605 -0.78565 D39 1.28431 -0.00002 -0.00564 0.00122 -0.00442 1.27989 D40 -1.06412 -0.00003 -0.00181 -0.00312 -0.00493 -1.06906 D41 3.08063 -0.00003 -0.00116 -0.00398 -0.00515 3.07548 D42 1.04867 -0.00003 -0.00143 -0.00362 -0.00505 1.04362 D43 -3.08220 -0.00007 0.00086 -0.00238 -0.00150 -3.08370 D44 0.06950 0.00012 0.00011 0.00548 0.00560 0.07510 D45 0.01104 0.00000 -0.00658 -0.00189 -0.00848 0.00255 D46 -3.12045 0.00019 -0.00733 0.00596 -0.00139 -3.12183 D47 -1.01445 0.00004 -0.00685 0.00024 -0.00662 -1.02107 D48 1.23773 0.00005 -0.00749 0.00319 -0.00432 1.23341 D49 -3.04277 0.00006 -0.00682 0.00192 -0.00491 -3.04767 D50 2.29891 0.00036 0.01017 0.00212 0.01229 2.31120 D51 0.48097 0.00024 0.00866 0.00172 0.01038 0.49134 D52 -1.82972 0.00015 0.01180 -0.00023 0.01156 -1.81816 D53 0.82077 0.00002 0.00886 -0.00373 0.00513 0.82590 D54 -1.40672 -0.00034 0.00705 -0.00706 -0.00001 -1.40673 D55 2.79480 -0.00007 0.00852 -0.00514 0.00337 2.79817 D56 -1.23352 0.00016 0.00911 -0.00138 0.00773 -1.22579 D57 2.82218 -0.00020 0.00730 -0.00471 0.00259 2.82477 D58 0.74051 0.00008 0.00876 -0.00279 0.00597 0.74648 D59 2.91446 0.00013 0.00834 -0.00244 0.00590 2.92036 D60 0.68698 -0.00023 0.00653 -0.00577 0.00076 0.68774 D61 -1.39469 0.00005 0.00799 -0.00385 0.00414 -1.39055 D62 -3.04233 -0.00019 -0.00881 -0.01278 -0.02159 -3.06392 D63 -0.91244 -0.00008 -0.01097 -0.01391 -0.02489 -0.93733 D64 1.21208 -0.00014 -0.00948 -0.01321 -0.02270 1.18938 D65 -2.11487 0.00001 -0.00241 -0.00134 -0.00374 -2.11861 D66 2.13165 0.00004 -0.00216 -0.00093 -0.00310 2.12856 D67 0.01381 0.00006 -0.00272 -0.00131 -0.00403 0.00978 D68 1.01670 -0.00018 -0.00166 -0.00913 -0.01079 1.00591 D69 -1.01997 -0.00015 -0.00142 -0.00872 -0.01014 -1.03011 D70 -3.13781 -0.00013 -0.00198 -0.00910 -0.01108 3.13430 D71 0.87048 0.00023 -0.00506 -0.00000 -0.00505 0.86542 D72 2.94992 0.00008 -0.00401 -0.00051 -0.00451 2.94541 D73 -1.25938 0.00014 -0.00366 0.00012 -0.00354 -1.26292 D74 3.08488 0.00017 -0.00592 0.00235 -0.00358 3.08130 D75 -1.11887 0.00003 -0.00487 0.00185 -0.00303 -1.12190 D76 0.95502 0.00008 -0.00453 0.00247 -0.00206 0.95295 D77 -1.09881 0.00005 -0.00655 0.00065 -0.00590 -1.10471 D78 0.98063 -0.00009 -0.00550 0.00015 -0.00535 0.97528 D79 3.05452 -0.00003 -0.00516 0.00077 -0.00439 3.05013 D80 2.26686 -0.00013 -0.00840 -0.00010 -0.00850 2.25836 D81 -2.14099 0.00000 -0.00834 0.00068 -0.00766 -2.14865 D82 0.10308 -0.00004 -0.00953 0.00153 -0.00800 0.09508 D83 -1.22958 -0.00003 -0.00628 0.00566 -0.00061 -1.23019 D84 -3.03816 0.00003 -0.00653 0.00613 -0.00040 -3.03856 D85 1.04777 0.00012 -0.00779 0.00686 -0.00093 1.04683 D86 -3.07974 -0.00006 -0.00524 0.00018 -0.00507 -3.08480 D87 1.14774 0.00006 -0.00697 0.00103 -0.00594 1.14180 D88 -0.94863 0.00006 -0.00515 0.00099 -0.00416 -0.95279 Item Value Threshold Converged? Maximum Force 0.004098 0.002500 NO RMS Force 0.000357 0.001667 YES Maximum Displacement 0.079214 0.010000 NO RMS Displacement 0.012562 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530507 0.000000 3 C 1.553206 2.489710 0.000000 4 N 1.442991 2.472937 2.485556 0.000000 5 O 2.422940 1.427232 2.856154 2.941568 0.000000 6 O 2.420258 1.398927 3.747804 2.848458 2.266180 7 C 2.573547 2.888169 1.541720 3.151610 2.438569 8 O 2.460971 2.974691 1.428260 3.723758 3.528193 9 C 2.458604 3.517681 3.574597 1.370075 4.199603 10 C 2.949654 2.398404 2.566393 3.631472 1.424671 11 P 3.962314 2.617612 5.101683 4.363580 2.886496 12 O 3.036480 3.584823 2.363504 2.922747 2.968692 13 C 3.805105 4.707037 4.784977 2.441403 5.088426 14 O 2.802128 3.891076 3.935716 2.279342 4.881777 15 C 3.830149 3.037848 3.318734 4.849487 2.457358 16 O 4.799613 3.656146 6.073212 5.249068 4.328025 17 O 4.342383 2.826326 5.095035 5.133188 2.931671 18 O 4.791345 3.571708 5.905349 4.817123 3.351138 19 O 4.627964 3.434245 4.499052 5.551162 2.729183 20 H 1.095337 2.158303 2.176809 2.035129 3.363224 21 H 2.158663 1.095931 2.719586 3.402791 2.073047 22 H 2.167974 3.434625 1.097547 2.625100 3.788265 23 H 2.107399 2.789261 2.795235 1.010161 2.740910 24 H 3.493108 3.813758 2.150029 4.162638 3.372679 25 H 2.626959 3.332704 1.958273 3.883381 4.176539 26 H 3.847656 3.280410 3.474879 4.240894 1.993291 27 H 3.863004 4.146465 3.221045 3.712288 3.226357 28 H 4.452680 5.554263 5.231238 3.160232 5.973628 29 H 4.422299 5.107109 5.600780 3.159605 5.560727 30 H 3.996251 4.751415 4.826031 2.554798 4.815933 31 H 4.637395 4.051079 3.816018 5.601881 3.375267 32 H 3.563845 2.888142 3.045340 4.808924 2.846757 33 H 5.572362 4.455316 6.895465 5.845325 4.983980 34 H 4.225034 2.721273 4.727847 5.030495 2.413219 35 H 5.316772 4.125502 5.126931 6.357327 3.622583 6 7 8 9 10 6 O 0.000000 7 C 4.187318 0.000000 8 O 4.266416 2.371933 0.000000 9 C 3.495564 4.456433 4.683649 0.000000 10 C 3.573924 1.544060 3.053438 4.989915 0.000000 11 P 1.639118 5.223591 5.462429 5.016987 4.180282 12 O 4.633313 1.427452 3.572850 4.133352 2.441952 13 C 4.521224 5.380406 6.032005 1.519612 5.900657 14 O 3.793434 5.112253 4.757398 1.225487 5.665509 15 C 4.193305 2.589693 3.107105 6.149358 1.533816 16 O 2.490141 6.492193 6.255677 5.581101 5.582496 17 O 2.572853 5.064026 5.099672 6.012244 3.811325 18 O 2.634247 5.762311 6.499362 5.442727 4.654945 19 O 4.206005 3.794609 4.349158 6.805593 2.380602 20 H 2.714192 3.503515 2.651217 2.466787 3.919099 21 H 2.046854 3.198103 2.633442 4.376361 2.624448 22 H 4.558146 2.143704 2.092332 3.462413 3.476460 23 H 3.202081 2.944619 4.152360 2.076888 3.354132 24 H 5.170398 1.100444 2.474019 5.409842 2.178191 25 H 4.449988 3.225675 0.970282 4.596117 3.923290 26 H 4.257953 2.160808 4.073653 5.598407 1.097655 27 H 5.141597 1.961579 4.300692 4.928644 2.554405 28 H 5.487346 5.911515 6.455376 2.141247 6.642388 29 H 4.616788 6.219924 6.772997 2.136448 6.552214 30 H 4.652199 5.102464 6.179931 2.201063 5.561703 31 H 5.258642 2.857663 3.519509 6.929264 2.152562 32 H 4.085487 2.830787 2.425044 6.005845 2.189204 33 H 3.195344 7.246072 7.167758 6.082973 6.292438 34 H 2.878491 4.438444 4.761342 6.081164 3.053123 35 H 4.859190 4.527247 4.729277 7.579402 3.232670 11 12 13 14 15 11 P 0.000000 12 O 5.713119 0.000000 13 C 5.837137 4.685670 0.000000 14 O 5.346037 5.034854 2.405455 0.000000 15 C 4.510485 3.803615 7.224727 6.621462 0.000000 16 O 1.610350 7.051269 6.451261 5.593767 5.740100 17 O 1.605357 5.875036 7.013017 6.287087 3.590792 18 O 1.477016 5.957714 5.909101 6.000005 5.219981 19 O 3.976135 4.810808 7.804941 7.296443 1.433645 20 H 4.301421 4.027161 3.974015 2.290123 4.562505 21 H 2.903837 4.219515 5.679953 4.530840 2.666790 22 H 6.016357 2.453069 4.551008 3.801866 4.316106 23 H 4.499847 2.356188 2.584444 3.178964 4.759511 24 H 6.136700 2.088769 6.341182 5.984177 2.703591 25 H 5.743629 4.280665 6.026038 4.423017 3.965317 26 H 4.632463 2.560160 6.287108 6.420480 2.126468 27 H 6.008171 0.969951 5.322207 5.902312 3.889748 28 H 6.873714 5.148303 1.094487 2.714977 7.962160 29 H 5.771703 5.603163 1.094164 2.717424 7.825951 30 H 5.832433 4.199493 1.094171 3.312903 6.992560 31 H 5.581680 4.020634 7.956628 7.436034 1.099277 32 H 4.569020 4.202039 7.242656 6.281518 1.094152 33 H 2.131142 7.691652 6.773886 6.142048 6.520551 34 H 2.203459 5.275694 7.055618 6.487604 2.769859 35 H 4.521070 5.649882 8.652857 7.971411 1.966922 16 17 18 19 20 16 O 0.000000 17 O 2.480051 0.000000 18 O 2.598262 2.650500 0.000000 19 O 5.212003 2.796482 4.554884 0.000000 20 H 4.782285 4.713042 5.304494 5.334450 0.000000 21 H 3.711191 2.565289 4.106343 3.061759 2.467684 22 H 6.935776 6.144207 6.746196 5.546893 2.568212 23 H 5.609425 5.261982 4.684198 5.411284 2.944279 24 H 7.382272 5.766127 6.720292 4.059697 4.287302 25 H 6.314272 5.479497 6.881833 5.109068 2.404055 26 H 6.157926 4.304524 4.787885 2.606970 4.881683 27 H 7.457404 6.099700 6.076846 4.765994 4.901390 28 H 7.436636 7.997360 6.998110 8.663523 4.507909 29 H 6.191006 7.110563 5.751893 8.253502 4.480642 30 H 6.673487 6.974745 5.696709 7.533158 4.436259 31 H 6.830399 4.618778 6.201882 2.091028 5.385431 32 H 5.561173 3.607831 5.540306 2.096959 4.069062 33 H 0.970436 3.141890 2.574028 5.886229 5.587677 34 H 3.392975 0.988508 2.950368 1.865782 4.781360 35 H 5.561524 3.112287 5.205897 0.969821 5.907461 21 22 23 24 25 21 H 0.000000 22 H 3.754946 0.000000 23 H 3.802132 2.942242 0.000000 24 H 3.892537 2.536214 3.984313 0.000000 25 H 2.949331 2.336520 4.504694 3.377496 0.000000 26 H 3.620395 4.238780 3.720573 2.627459 4.970198 27 H 4.765624 3.387477 2.988804 2.388611 5.092733 28 H 6.467899 4.776328 3.347287 6.773375 6.369066 29 H 6.073001 5.481941 3.351402 7.229890 6.719290 30 H 5.797848 4.636945 2.251881 6.066262 6.340645 31 H 3.698818 4.670163 5.432339 2.554767 4.432454 32 H 2.196151 4.063414 4.943612 2.907033 3.161289 33 H 4.617514 7.729055 6.131604 8.171990 7.241569 34 H 2.489927 5.798296 5.022570 5.068380 5.298293 35 H 3.541188 6.180166 6.295364 4.644741 5.430019 26 27 28 29 30 26 H 0.000000 27 H 2.248940 0.000000 28 H 7.043773 5.819772 0.000000 29 H 6.934446 6.196438 1.764058 0.000000 30 H 5.768089 4.680958 1.783373 1.780571 0.000000 31 H 2.406867 3.957766 8.623457 8.640619 7.660248 32 H 3.057039 4.505754 7.930709 7.831087 7.173168 33 H 6.760232 8.043695 7.783056 6.381919 6.960519 34 H 3.446375 5.398412 8.020300 7.280510 6.899305 35 H 3.501308 5.623558 9.499453 9.085501 8.435437 31 32 33 34 35 31 H 0.000000 32 H 1.773551 0.000000 33 H 7.600015 6.431126 0.000000 34 H 3.752219 3.009072 4.025299 0.000000 35 H 2.373392 2.316623 6.249766 2.335046 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315469 0.016526 0.717767 2 6 0 0.192795 0.019474 0.457797 3 6 0 -1.786706 1.495321 0.777345 4 7 0 -2.044304 -0.745183 -0.267536 5 8 0 0.474067 0.689177 -0.770768 6 8 0 0.689302 -1.281795 0.326736 7 6 0 -1.312449 2.315481 -0.438927 8 8 0 -1.260347 2.159058 1.927269 9 6 0 -2.745853 -1.873852 0.065689 10 6 0 0.178838 2.082910 -0.764651 11 15 0 2.252906 -1.488734 -0.119388 12 8 0 -2.133118 1.890810 -1.526942 13 6 0 -3.392360 -2.602316 -1.100754 14 8 0 -2.863866 -2.263986 1.221408 15 6 0 1.154629 2.879976 0.110054 16 8 0 2.715776 -2.575613 0.974994 17 8 0 3.011846 -0.178223 0.413289 18 8 0 2.460144 -1.903434 -1.521762 19 8 0 2.475218 2.478051 -0.277038 20 1 0 -1.518835 -0.467815 1.678923 21 1 0 0.704126 0.527811 1.283144 22 1 0 -2.884129 1.511806 0.777377 23 1 0 -1.980408 -0.441450 -1.228831 24 1 0 -1.482725 3.379047 -0.213513 25 1 0 -1.592267 1.700214 2.715138 26 1 0 0.362526 2.391371 -1.801935 27 1 0 -1.821959 2.331347 -2.333114 28 1 0 -4.472155 -2.656509 -0.930436 29 1 0 -3.012629 -3.628209 -1.124047 30 1 0 -3.205361 -2.132843 -2.071237 31 1 0 1.003804 3.951276 -0.084824 32 1 0 0.980003 2.703917 1.175736 33 1 0 3.146488 -3.315479 0.518013 34 1 0 2.785422 0.649013 -0.078198 35 1 0 3.111907 2.930317 0.297971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865371 0.3170093 0.2122317 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1908.9613608231 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66142698 A.U. after 11 cycles Convg = 0.7492D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000981982 RMS 0.000147373 Step number 23 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 9.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00255 0.00402 0.00620 0.00765 0.01060 Eigenvalues --- 0.01220 0.01344 0.01403 0.01498 0.01616 Eigenvalues --- 0.01793 0.02538 0.02799 0.03247 0.03364 Eigenvalues --- 0.03657 0.04438 0.04797 0.04963 0.05097 Eigenvalues --- 0.05253 0.05475 0.05675 0.05814 0.05883 Eigenvalues --- 0.06032 0.06458 0.06893 0.06957 0.07293 Eigenvalues --- 0.07319 0.07438 0.08083 0.08372 0.10096 Eigenvalues --- 0.10613 0.11458 0.11821 0.13453 0.14079 Eigenvalues --- 0.14783 0.15416 0.15767 0.15840 0.15994 Eigenvalues --- 0.16005 0.16036 0.16050 0.16138 0.16261 Eigenvalues --- 0.16613 0.16948 0.17766 0.18990 0.21072 Eigenvalues --- 0.21239 0.22123 0.22791 0.23461 0.24967 Eigenvalues --- 0.25243 0.25425 0.25752 0.26526 0.27154 Eigenvalues --- 0.28392 0.28832 0.30646 0.34118 0.34266 Eigenvalues --- 0.34372 0.34425 0.34479 0.34502 0.34615 Eigenvalues --- 0.34663 0.34746 0.35325 0.37368 0.38981 Eigenvalues --- 0.40287 0.41356 0.41980 0.42430 0.45201 Eigenvalues --- 0.49385 0.51249 0.51332 0.51568 0.56113 Eigenvalues --- 0.62347 0.65100 0.75223 0.78065 0.80067 Eigenvalues --- 0.93342 0.95034 1.01685 1.074521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.453 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96839 0.38853 -0.17532 -0.30619 0.11116 DIIS coeff's: 0.14659 -0.13315 Cosine: 0.524 > 0.500 Length: 1.768 GDIIS step was calculated using 7 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00896797 RMS(Int)= 0.00007413 Iteration 2 RMS(Cart)= 0.00009244 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89224 -0.00002 -0.00070 0.00013 -0.00054 2.89170 R2 2.93513 -0.00007 0.00044 -0.00030 0.00016 2.93529 R3 2.72686 -0.00004 -0.00004 -0.00000 -0.00005 2.72681 R4 2.06989 -0.00004 0.00005 -0.00015 -0.00010 2.06979 R5 2.69708 0.00028 0.00047 0.00022 0.00070 2.69778 R6 2.64359 0.00030 -0.00066 0.00055 -0.00010 2.64349 R7 2.07101 0.00012 0.00019 -0.00016 0.00003 2.07104 R8 2.91343 0.00001 0.00034 -0.00025 0.00008 2.91351 R9 2.69902 -0.00013 -0.00020 0.00008 -0.00012 2.69890 R10 2.07406 -0.00001 0.00000 -0.00013 -0.00013 2.07394 R11 2.58907 -0.00002 -0.00010 0.00017 0.00007 2.58914 R12 1.90893 -0.00003 -0.00006 -0.00005 -0.00012 1.90881 R13 2.69224 -0.00000 -0.00011 0.00006 -0.00008 2.69216 R14 3.09748 0.00043 0.00047 0.00042 0.00089 3.09838 R15 2.91785 0.00001 0.00090 -0.00013 0.00075 2.91860 R16 2.69749 -0.00009 -0.00016 -0.00047 -0.00063 2.69686 R17 2.07954 -0.00001 -0.00010 0.00007 -0.00002 2.07951 R18 1.83357 -0.00005 -0.00005 0.00002 -0.00003 1.83354 R19 2.87165 0.00013 -0.00027 0.00027 0.00000 2.87165 R20 2.31583 -0.00013 0.00015 -0.00011 0.00004 2.31587 R21 2.89849 -0.00016 -0.00051 0.00036 -0.00015 2.89835 R22 2.07427 0.00002 -0.00004 -0.00006 -0.00010 2.07417 R23 3.04312 0.00098 -0.00000 0.00104 0.00103 3.04416 R24 3.03369 -0.00095 -0.00156 -0.00143 -0.00300 3.03069 R25 2.79116 0.00024 -0.00005 0.00021 0.00016 2.79132 R26 1.83294 0.00001 0.00000 0.00003 0.00004 1.83298 R27 2.06828 -0.00005 0.00004 -0.00014 -0.00010 2.06818 R28 2.06767 0.00005 0.00001 0.00012 0.00013 2.06780 R29 2.06768 -0.00004 -0.00001 -0.00006 -0.00007 2.06761 R30 2.70920 0.00005 0.00026 0.00029 0.00055 2.70974 R31 2.07733 0.00000 -0.00022 0.00007 -0.00016 2.07717 R32 2.06765 0.00013 -0.00005 0.00034 0.00029 2.06793 R33 1.83386 0.00033 -0.00027 0.00047 0.00020 1.83406 R34 1.86801 0.00015 -0.00010 0.00019 0.00009 1.86810 R35 1.83270 -0.00002 -0.00002 0.00003 0.00001 1.83271 A1 1.87934 0.00004 0.00021 -0.00028 -0.00012 1.87921 A2 1.96360 -0.00002 -0.00130 0.00017 -0.00113 1.96247 A3 1.91014 -0.00005 0.00111 -0.00006 0.00105 1.91119 A4 1.95576 0.00007 0.00057 0.00065 0.00124 1.95700 A5 1.90817 -0.00007 -0.00086 -0.00032 -0.00119 1.90698 A6 1.84625 0.00003 0.00032 -0.00018 0.00015 1.84640 A7 1.91913 -0.00010 -0.00095 0.00022 -0.00076 1.91837 A8 1.94323 -0.00003 -0.00091 0.00128 0.00040 1.94363 A9 1.91003 -0.00001 0.00009 -0.00003 0.00006 1.91009 A10 1.86072 0.00015 0.00067 0.00036 0.00103 1.86176 A11 1.91630 0.00006 0.00072 -0.00089 -0.00016 1.91614 A12 1.91391 -0.00006 0.00043 -0.00098 -0.00056 1.91335 A13 1.96373 0.00004 0.00014 0.00011 0.00019 1.96392 A14 1.94070 -0.00009 -0.00076 -0.00037 -0.00111 1.93959 A15 1.89406 0.00002 0.00029 -0.00005 0.00026 1.89432 A16 1.84895 -0.00001 -0.00022 0.00006 -0.00015 1.84880 A17 1.87508 0.00001 0.00017 0.00022 0.00041 1.87549 A18 1.94066 0.00004 0.00041 0.00005 0.00045 1.94111 A19 2.12635 -0.00022 0.00023 -0.00068 -0.00039 2.12596 A20 2.04780 0.00007 0.00020 0.00054 0.00081 2.04861 A21 2.10777 0.00016 -0.00099 0.00034 -0.00058 2.10719 A22 1.99820 0.00002 -0.00122 0.00113 -0.00020 1.99800 A23 2.07317 -0.00005 0.00038 -0.00105 -0.00067 2.07249 A24 1.96427 0.00004 0.00005 0.00000 -0.00006 1.96421 A25 1.84024 0.00006 0.00043 0.00051 0.00096 1.84119 A26 1.88068 -0.00002 -0.00059 0.00008 -0.00045 1.88023 A27 1.92801 -0.00006 0.00020 -0.00054 -0.00033 1.92769 A28 1.91583 0.00000 0.00021 -0.00062 -0.00037 1.91546 A29 1.93339 -0.00003 -0.00033 0.00065 0.00030 1.93370 A30 1.88381 -0.00023 -0.00050 -0.00016 -0.00066 1.88315 A31 2.01094 0.00003 0.00026 0.00002 0.00027 2.01121 A32 2.14235 -0.00017 -0.00009 -0.00045 -0.00055 2.14180 A33 2.12977 0.00015 -0.00014 0.00048 0.00034 2.13010 A34 1.92666 0.00001 -0.00045 -0.00006 -0.00062 1.92605 A35 1.95950 -0.00034 0.00080 -0.00143 -0.00057 1.95893 A36 1.80923 0.00016 0.00057 0.00035 0.00095 1.81018 A37 1.99969 0.00024 -0.00071 0.00003 -0.00064 1.99905 A38 1.89510 -0.00009 0.00005 -0.00007 -0.00001 1.89509 A39 1.86128 0.00003 -0.00014 0.00132 0.00115 1.86244 A40 1.74613 0.00010 0.00024 -0.00029 -0.00005 1.74608 A41 1.83134 -0.00024 -0.00012 -0.00080 -0.00092 1.83042 A42 2.01275 0.00008 -0.00031 0.00050 0.00019 2.01295 A43 1.76154 0.00017 0.00030 0.00082 0.00111 1.76265 A44 1.99920 -0.00021 0.00016 -0.00122 -0.00105 1.99815 A45 2.06907 0.00011 -0.00017 0.00085 0.00069 2.06976 A46 1.89015 0.00008 0.00004 -0.00007 -0.00003 1.89012 A47 1.90077 -0.00002 -0.00040 0.00023 -0.00018 1.90060 A48 1.89458 0.00002 0.00043 -0.00019 0.00025 1.89483 A49 1.98496 -0.00004 0.00025 -0.00037 -0.00012 1.98485 A50 1.87473 0.00001 -0.00016 0.00011 -0.00005 1.87468 A51 1.90485 0.00005 -0.00022 0.00043 0.00021 1.90507 A52 1.90086 -0.00002 0.00009 -0.00020 -0.00011 1.90074 A53 1.86121 -0.00033 -0.00039 0.00063 0.00024 1.86145 A54 1.89447 -0.00008 0.00007 -0.00115 -0.00109 1.89338 A55 1.95012 0.00009 0.00049 0.00055 0.00104 1.95115 A56 1.93022 0.00008 0.00015 -0.00099 -0.00086 1.92936 A57 1.94430 0.00024 -0.00049 0.00120 0.00071 1.94501 A58 1.88345 -0.00000 0.00021 -0.00031 -0.00010 1.88335 A59 1.89877 0.00002 -0.00033 -0.00037 -0.00070 1.89807 A60 1.99313 0.00021 0.00109 0.00115 0.00224 1.99537 A61 1.89010 0.00007 0.00052 -0.00020 0.00032 1.89042 D1 -1.03450 -0.00004 -0.00148 0.00060 -0.00087 -1.03537 D2 -3.09277 -0.00014 -0.00114 -0.00078 -0.00191 -3.09469 D3 1.07175 -0.00003 -0.00114 -0.00037 -0.00151 1.07024 D4 1.12911 0.00006 -0.00149 0.00135 -0.00013 1.12897 D5 -0.92917 -0.00004 -0.00114 -0.00004 -0.00118 -0.93035 D6 -3.04783 0.00007 -0.00114 0.00037 -0.00078 -3.04861 D7 -3.10701 0.00005 -0.00115 0.00119 0.00004 -3.10697 D8 1.11790 -0.00005 -0.00080 -0.00019 -0.00100 1.11689 D9 -1.00076 0.00006 -0.00080 0.00022 -0.00060 -1.00136 D10 0.88933 0.00004 -0.00091 0.00110 0.00017 0.88950 D11 -1.18157 0.00008 -0.00021 0.00120 0.00099 -1.18058 D12 2.96181 0.00008 -0.00042 0.00140 0.00097 2.96278 D13 -1.27902 -0.00001 0.00023 0.00065 0.00087 -1.27815 D14 2.93327 0.00004 0.00093 0.00075 0.00169 2.93496 D15 0.79347 0.00004 0.00072 0.00095 0.00166 0.79513 D16 2.96311 -0.00004 0.00004 0.00068 0.00070 2.96381 D17 0.89221 0.00000 0.00074 0.00078 0.00152 0.89372 D18 -1.24759 0.00000 0.00052 0.00098 0.00150 -1.24610 D19 2.02678 0.00008 0.00805 0.01259 0.02066 2.04744 D20 -1.06129 -0.00001 0.01545 0.00860 0.02406 -1.03723 D21 -2.13578 0.00017 0.00777 0.01283 0.02059 -2.11520 D22 1.05933 0.00008 0.01517 0.00883 0.02399 1.08332 D23 -0.05787 0.00014 0.00723 0.01269 0.01991 -0.03796 D24 3.13725 0.00005 0.01462 0.00869 0.02331 -3.12262 D25 1.15623 0.00001 0.00357 -0.00165 0.00186 1.15809 D26 -3.01826 0.00001 0.00233 0.00023 0.00253 -3.01572 D27 -0.94623 0.00005 0.00358 -0.00120 0.00237 -0.94386 D28 3.02528 -0.00001 -0.00120 -0.00434 -0.00554 3.01974 D29 0.93208 0.00003 0.00006 -0.00556 -0.00548 0.92660 D30 -1.14151 -0.00009 -0.00138 -0.00419 -0.00558 -1.14709 D31 -0.80505 0.00010 0.00174 -0.00127 0.00049 -0.80456 D32 1.29792 0.00010 0.00227 -0.00160 0.00067 1.29859 D33 -2.91972 0.00008 0.00182 -0.00055 0.00130 -2.91843 D34 1.31888 0.00001 0.00075 -0.00162 -0.00086 1.31801 D35 -2.86134 0.00000 0.00128 -0.00195 -0.00068 -2.86202 D36 -0.79580 -0.00001 0.00084 -0.00090 -0.00006 -0.79585 D37 -2.88862 0.00006 0.00119 -0.00142 -0.00021 -2.88883 D38 -0.78565 0.00005 0.00172 -0.00175 -0.00003 -0.78568 D39 1.27989 0.00004 0.00128 -0.00069 0.00059 1.28049 D40 -1.06906 -0.00003 -0.00235 -0.00320 -0.00558 -1.07464 D41 3.07548 -0.00002 -0.00194 -0.00316 -0.00507 3.07041 D42 1.04362 -0.00004 -0.00222 -0.00348 -0.00570 1.03792 D43 -3.08370 0.00007 0.00202 0.00114 0.00316 -3.08055 D44 0.07510 -0.00007 0.00070 -0.00216 -0.00145 0.07364 D45 0.00255 0.00016 -0.00558 0.00527 -0.00032 0.00224 D46 -3.12183 0.00002 -0.00690 0.00198 -0.00493 -3.12676 D47 -1.02107 0.00007 -0.00287 0.00169 -0.00118 -1.02225 D48 1.23341 0.00012 -0.00353 0.00052 -0.00302 1.23039 D49 -3.04767 0.00009 -0.00302 0.00161 -0.00139 -3.04907 D50 2.31120 0.00004 0.00441 0.00123 0.00564 2.31684 D51 0.49134 -0.00012 0.00405 0.00065 0.00470 0.49604 D52 -1.81816 -0.00011 0.00462 -0.00020 0.00442 -1.81374 D53 0.82590 -0.00014 0.00038 -0.00047 -0.00009 0.82581 D54 -1.40673 0.00013 0.00024 0.00152 0.00176 -1.40497 D55 2.79817 0.00001 0.00084 -0.00012 0.00071 2.79888 D56 -1.22579 -0.00020 -0.00029 -0.00075 -0.00104 -1.22683 D57 2.82477 0.00006 -0.00044 0.00124 0.00081 2.82558 D58 0.74648 -0.00006 0.00016 -0.00040 -0.00024 0.74624 D59 2.92036 -0.00012 -0.00015 -0.00079 -0.00095 2.91941 D60 0.68774 0.00014 -0.00030 0.00120 0.00090 0.68864 D61 -1.39055 0.00002 0.00031 -0.00044 -0.00015 -1.39070 D62 -3.06392 -0.00011 -0.00775 -0.01082 -0.01851 -3.08243 D63 -0.93733 -0.00005 -0.00732 -0.01081 -0.01818 -0.95551 D64 1.18938 -0.00011 -0.00714 -0.01152 -0.01866 1.17072 D65 -2.11861 -0.00012 -0.00290 -0.00575 -0.00865 -2.12726 D66 2.12856 -0.00013 -0.00272 -0.00591 -0.00863 2.11992 D67 0.00978 -0.00009 -0.00331 -0.00528 -0.00859 0.00119 D68 1.00591 0.00001 -0.00159 -0.00249 -0.00409 1.00183 D69 -1.03011 0.00000 -0.00142 -0.00265 -0.00407 -1.03417 D70 3.13430 0.00004 -0.00200 -0.00202 -0.00402 3.13028 D71 0.86542 0.00016 -0.00166 0.00827 0.00663 0.87206 D72 2.94541 0.00003 -0.00169 0.00684 0.00517 2.95059 D73 -1.26292 0.00003 -0.00110 0.00606 0.00498 -1.25794 D74 3.08130 0.00008 -0.00220 0.00696 0.00473 3.08602 D75 -1.12190 -0.00005 -0.00224 0.00553 0.00327 -1.11863 D76 0.95295 -0.00006 -0.00164 0.00474 0.00307 0.95603 D77 -1.10471 0.00013 -0.00269 0.00781 0.00513 -1.09958 D78 0.97528 -0.00000 -0.00273 0.00638 0.00367 0.97895 D79 3.05013 -0.00001 -0.00213 0.00560 0.00348 3.05361 D80 2.25836 0.00005 -0.00148 -0.00376 -0.00523 2.25313 D81 -2.14865 -0.00014 -0.00146 -0.00446 -0.00593 -2.15458 D82 0.09508 -0.00000 -0.00135 -0.00354 -0.00489 0.09019 D83 -1.23019 0.00006 0.00214 -0.00397 -0.00183 -1.23202 D84 -3.03856 -0.00004 0.00183 -0.00371 -0.00189 -3.04045 D85 1.04683 0.00003 0.00146 -0.00333 -0.00186 1.04497 D86 -3.08480 -0.00008 -0.00235 -0.00037 -0.00272 -3.08752 D87 1.14180 0.00017 -0.00226 0.00117 -0.00109 1.14070 D88 -0.95279 -0.00003 -0.00229 0.00143 -0.00086 -0.95365 Item Value Threshold Converged? Maximum Force 0.000982 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.063811 0.010000 NO RMS Displacement 0.008962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530220 0.000000 3 C 1.553290 2.489436 0.000000 4 N 1.442967 2.471745 2.486640 0.000000 5 O 2.422355 1.427605 2.855694 2.939485 0.000000 6 O 2.420303 1.398872 3.747804 2.847928 2.267309 7 C 2.573814 2.888305 1.541762 3.152596 2.438347 8 O 2.460060 2.972727 1.428199 3.723958 3.526915 9 C 2.458348 3.524997 3.567226 1.370111 4.205164 10 C 2.949848 2.398532 2.566709 3.631270 1.424631 11 P 3.962076 2.617468 5.101018 4.360678 2.884347 12 O 3.037969 3.585938 2.364136 2.925679 2.968464 13 C 3.805035 4.710277 4.782575 2.441647 5.091210 14 O 2.801067 3.903797 3.920910 2.279052 4.891332 15 C 3.828154 3.035487 3.317342 4.847593 2.456790 16 O 4.803290 3.658716 6.076704 5.249616 4.328036 17 O 4.341666 2.825483 5.094114 5.129779 2.928898 18 O 4.788021 3.569829 5.901536 4.810181 3.346789 19 O 4.630578 3.437449 4.500814 5.552552 2.732220 20 H 1.095283 2.158783 2.175963 2.035180 3.363345 21 H 2.158466 1.095947 2.718561 3.401987 2.073267 22 H 2.168193 3.434480 1.097480 2.627404 3.787914 23 H 2.107825 2.778939 2.806887 1.010099 2.729307 24 H 3.492964 3.813162 2.149716 4.163909 3.372273 25 H 2.627781 3.333907 1.957766 3.884491 4.177662 26 H 3.848265 3.281176 3.475215 4.241290 1.993945 27 H 3.871100 4.157851 3.222056 3.723443 3.238926 28 H 4.455447 5.559247 5.229169 3.163279 5.975033 29 H 4.419100 5.109848 5.596275 3.157029 5.566543 30 H 3.996456 4.750802 4.828273 2.554984 4.815094 31 H 4.633310 4.047751 3.811341 5.598813 3.374628 32 H 3.560875 2.883331 3.045058 4.806224 2.844790 33 H 5.572570 4.455575 6.895996 5.841116 4.981679 34 H 4.224556 2.721296 4.726638 5.027954 2.411569 35 H 5.319563 4.128693 5.128878 6.358900 3.625522 6 7 8 9 10 6 O 0.000000 7 C 4.188189 0.000000 8 O 4.263883 2.371790 0.000000 9 C 3.511091 4.451407 4.676812 0.000000 10 C 3.574482 1.544455 3.052959 4.991123 0.000000 11 P 1.639591 5.221912 5.460784 5.032962 4.177638 12 O 4.636097 1.427118 3.573112 4.128544 2.441735 13 C 4.528794 5.379609 6.029223 1.519614 5.902440 14 O 3.820573 5.101602 4.743139 1.225508 5.666263 15 C 4.190653 2.589427 3.104446 6.149115 1.533739 16 O 2.490869 6.493891 6.258355 5.601955 5.582364 17 O 2.571076 5.061666 5.098334 6.023812 3.807795 18 O 2.634887 5.757552 6.495434 5.456027 4.650107 19 O 4.209007 3.795166 4.349845 6.813659 2.380975 20 H 2.714733 3.503151 2.649548 2.466014 3.919342 21 H 2.046424 3.196970 2.630375 4.382503 2.623439 22 H 4.558537 2.144000 2.092540 3.449765 3.476994 23 H 3.185681 2.955701 4.160576 2.076537 3.353618 24 H 5.170379 1.100431 2.473447 5.402792 2.178256 25 H 4.450582 3.225156 0.970268 4.589148 3.924223 26 H 4.259746 2.161104 4.073104 5.600761 1.097602 27 H 5.157279 1.961278 4.299480 4.933320 2.561667 28 H 5.497782 5.907836 6.454311 2.141079 6.641583 29 H 4.624217 6.220451 6.766675 2.136685 6.556799 30 H 4.651799 5.105912 6.181301 2.200953 5.563531 31 H 5.255804 2.854713 3.512921 6.925135 2.151625 32 H 4.079067 2.832525 2.423907 6.003614 2.189991 33 H 3.193942 7.245001 7.168631 6.100201 6.290383 34 H 2.878868 4.435895 4.759349 6.091262 3.049566 35 H 4.861894 4.527861 4.730312 7.587541 3.233149 11 12 13 14 15 11 P 0.000000 12 O 5.711719 0.000000 13 C 5.843797 4.686255 0.000000 14 O 5.377531 5.023828 2.405695 0.000000 15 C 4.506754 3.803105 7.224975 6.620889 0.000000 16 O 1.610898 7.053178 6.460671 5.634665 5.738169 17 O 1.603772 5.872236 7.017093 6.311335 3.586779 18 O 1.477102 5.952345 5.912986 6.029227 5.216034 19 O 3.977314 4.810597 7.810649 7.308674 1.433934 20 H 4.303703 4.028019 3.973035 2.288572 4.560304 21 H 2.905591 4.219270 5.682764 4.542070 2.662713 22 H 6.015887 2.454436 4.546765 3.776690 4.314989 23 H 4.477081 2.374129 2.584240 3.178516 4.757222 24 H 6.134466 2.088682 6.339746 5.969074 2.703097 25 H 5.746531 4.280292 6.022885 4.407518 3.964372 26 H 4.629729 2.559858 6.290302 6.422522 2.127238 27 H 6.020506 0.969970 5.332455 5.900330 3.893816 28 H 6.882682 5.143706 1.094433 2.713730 7.960871 29 H 5.781317 5.606845 1.094234 2.719362 7.827910 30 H 5.827731 4.205859 1.094132 3.312958 6.992910 31 H 5.578507 4.018236 7.954944 7.428900 1.099193 32 H 4.562751 4.203128 7.240988 6.278295 1.094304 33 H 2.131223 7.689809 6.778491 6.181162 6.518476 34 H 2.203517 5.272821 7.060055 6.507334 2.765789 35 H 4.523070 5.649646 8.658567 7.983915 1.967398 16 17 18 19 20 16 O 0.000000 17 O 2.480391 0.000000 18 O 2.597928 2.649728 0.000000 19 O 5.214224 2.797129 4.555777 0.000000 20 H 4.789235 4.714884 5.303792 5.337940 0.000000 21 H 3.716193 2.566946 4.106773 3.064576 2.468595 22 H 6.939650 6.143293 6.742218 5.548448 2.566871 23 H 5.589791 5.242546 4.654752 5.405811 2.944485 24 H 7.383393 5.763189 6.715410 4.058733 4.286213 25 H 6.322287 5.483106 6.882006 5.112889 2.404264 26 H 6.157001 4.300295 4.782898 2.605753 4.882286 27 H 7.471821 6.108337 6.087234 4.772473 4.907770 28 H 7.451451 8.003308 7.002292 8.667655 4.512504 29 H 6.200471 7.116920 5.762609 8.262608 4.473596 30 H 6.669968 6.969865 5.687200 7.535379 4.435584 31 H 6.828618 4.615500 6.199014 2.090608 5.380490 32 H 5.556926 3.602021 5.534157 2.097821 4.065505 33 H 0.970540 3.144084 2.572466 5.889044 5.591326 34 H 3.394150 0.988555 2.950810 1.866073 4.782880 35 H 5.564550 3.114714 5.208101 0.969828 5.911266 21 22 23 24 25 21 H 0.000000 22 H 3.753943 0.000000 23 H 3.794519 2.961233 0.000000 24 H 3.890216 2.536419 3.997949 0.000000 25 H 2.950601 2.334288 4.513294 3.375561 0.000000 26 H 3.619787 4.239471 3.720254 2.627524 4.970752 27 H 4.773288 3.385777 3.013495 2.381682 5.091181 28 H 6.473107 4.771959 3.351783 6.768637 6.368749 29 H 6.074555 5.474789 3.346554 7.229419 6.711147 30 H 5.797394 4.640747 2.251651 6.070772 6.341749 31 H 3.693246 4.665623 5.432698 2.550798 4.426659 32 H 2.188931 4.063576 4.941553 2.909661 3.161567 33 H 4.621443 7.729491 6.105475 8.170827 7.247688 34 H 2.491225 5.797074 5.006295 5.064991 5.300716 35 H 3.544254 6.181826 6.290409 4.643690 5.434385 26 27 28 29 30 26 H 0.000000 27 H 2.257654 0.000000 28 H 7.042564 5.820819 0.000000 29 H 6.942551 6.213177 1.764037 0.000000 30 H 5.771215 4.697307 1.783432 1.780524 0.000000 31 H 2.408191 3.956910 8.618847 8.641286 7.660751 32 H 3.058326 4.510203 7.929466 7.828668 7.172148 33 H 6.757270 8.055480 7.792928 6.387728 6.950514 34 H 3.442219 5.406487 8.024967 7.288275 6.896474 35 H 3.500180 5.628546 9.504138 9.094049 8.437654 31 32 33 34 35 31 H 0.000000 32 H 1.773543 0.000000 33 H 7.598409 6.426987 0.000000 34 H 3.749067 3.003654 4.027644 0.000000 35 H 2.372751 2.318121 6.254322 2.336875 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314009 0.016726 0.715900 2 6 0 0.194544 0.017018 0.459306 3 6 0 -1.782721 1.496477 0.773815 4 7 0 -2.040455 -0.745295 -0.270889 5 8 0 0.478573 0.685094 -0.769944 6 8 0 0.690053 -1.284969 0.332244 7 6 0 -1.304620 2.315456 -0.441801 8 8 0 -1.255924 2.158753 1.924305 9 6 0 -2.763460 -1.859383 0.065679 10 6 0 0.187125 2.079585 -0.764914 11 15 0 2.252830 -1.493470 -0.117771 12 8 0 -2.123610 1.893469 -1.531686 13 6 0 -3.401391 -2.594624 -1.101236 14 8 0 -2.901590 -2.234313 1.224219 15 6 0 1.162307 2.873237 0.113432 16 8 0 2.716738 -2.582852 0.974488 17 8 0 3.012440 -0.184832 0.413776 18 8 0 2.456603 -1.908103 -1.520763 19 8 0 2.483571 2.474022 -0.275226 20 1 0 -1.521360 -0.465843 1.677034 21 1 0 0.704847 0.526182 1.284802 22 1 0 -2.880040 1.515196 0.772436 23 1 0 -1.956660 -0.456135 -1.235081 24 1 0 -1.472466 3.379329 -0.216079 25 1 0 -1.594084 1.703292 2.711466 26 1 0 0.373448 2.388138 -1.801645 27 1 0 -1.820187 2.346585 -2.333846 28 1 0 -4.483466 -2.638929 -0.943333 29 1 0 -3.029365 -3.623638 -1.109958 30 1 0 -3.199033 -2.136261 -2.073902 31 1 0 1.011028 3.944922 -0.078479 32 1 0 0.987455 2.694201 1.178737 33 1 0 3.141109 -3.324666 0.514521 34 1 0 2.787925 0.643691 -0.076514 35 1 0 3.120107 2.925949 0.300231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3872997 0.3160410 0.2120453 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1908.7585568356 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66144980 A.U. after 10 cycles Convg = 0.8890D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000609724 RMS 0.000109525 Step number 24 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 7.02D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00416 0.00633 0.00682 0.01062 Eigenvalues --- 0.01118 0.01344 0.01400 0.01474 0.01594 Eigenvalues --- 0.01729 0.02576 0.02865 0.03271 0.03379 Eigenvalues --- 0.03717 0.04438 0.04795 0.04966 0.05112 Eigenvalues --- 0.05255 0.05470 0.05674 0.05815 0.05857 Eigenvalues --- 0.06097 0.06469 0.06841 0.06962 0.07295 Eigenvalues --- 0.07367 0.07446 0.08084 0.08413 0.10102 Eigenvalues --- 0.10586 0.11425 0.11904 0.13475 0.14315 Eigenvalues --- 0.14760 0.15428 0.15809 0.15861 0.16002 Eigenvalues --- 0.16010 0.16034 0.16061 0.16142 0.16265 Eigenvalues --- 0.16627 0.16982 0.17792 0.19196 0.20999 Eigenvalues --- 0.21224 0.22037 0.22896 0.23324 0.25021 Eigenvalues --- 0.25231 0.25373 0.25726 0.26532 0.27232 Eigenvalues --- 0.27928 0.28591 0.30394 0.34120 0.34266 Eigenvalues --- 0.34353 0.34417 0.34488 0.34504 0.34608 Eigenvalues --- 0.34663 0.34773 0.35309 0.38477 0.38687 Eigenvalues --- 0.40230 0.41280 0.42127 0.42626 0.45211 Eigenvalues --- 0.51235 0.51341 0.51483 0.52941 0.57793 Eigenvalues --- 0.62347 0.65323 0.75766 0.78037 0.80388 Eigenvalues --- 0.91908 0.93348 1.01626 1.047011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.363 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.43265 -0.07726 -0.50135 0.05159 0.14176 DIIS coeff's: -0.04594 0.04259 -0.02450 -0.05103 0.00915 DIIS coeff's: 0.02235 Cosine: 0.615 > 0.500 Length: 1.803 GDIIS step was calculated using 11 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00965136 RMS(Int)= 0.00005345 Iteration 2 RMS(Cart)= 0.00007845 RMS(Int)= 0.00001937 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001937 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89170 -0.00002 -0.00069 -0.00030 -0.00099 2.89071 R2 2.93529 0.00003 -0.00019 0.00021 0.00001 2.93530 R3 2.72681 -0.00004 0.00018 -0.00025 -0.00007 2.72674 R4 2.06979 -0.00004 -0.00016 0.00000 -0.00016 2.06963 R5 2.69778 0.00002 0.00057 -0.00020 0.00038 2.69816 R6 2.64349 0.00028 0.00034 0.00022 0.00056 2.64405 R7 2.07104 0.00007 0.00013 -0.00012 0.00001 2.07105 R8 2.91351 0.00000 -0.00001 -0.00023 -0.00025 2.91326 R9 2.69890 0.00002 -0.00008 0.00016 0.00008 2.69899 R10 2.07394 -0.00001 -0.00009 0.00000 -0.00009 2.07385 R11 2.58914 -0.00009 0.00014 0.00004 0.00018 2.58931 R12 1.90881 -0.00002 0.00007 -0.00007 0.00000 1.90881 R13 2.69216 0.00011 0.00005 0.00039 0.00044 2.69260 R14 3.09838 0.00037 0.00066 0.00025 0.00091 3.09929 R15 2.91860 -0.00002 0.00091 -0.00004 0.00088 2.91948 R16 2.69686 -0.00007 -0.00037 0.00005 -0.00032 2.69654 R17 2.07951 0.00002 0.00001 0.00006 0.00007 2.07958 R18 1.83354 -0.00003 -0.00004 0.00000 -0.00003 1.83351 R19 2.87165 0.00009 0.00002 0.00020 0.00022 2.87188 R20 2.31587 -0.00003 -0.00000 -0.00000 -0.00001 2.31587 R21 2.89835 -0.00026 -0.00062 -0.00018 -0.00080 2.89755 R22 2.07417 -0.00003 -0.00010 -0.00012 -0.00022 2.07394 R23 3.04416 0.00061 0.00121 0.00057 0.00178 3.04594 R24 3.03069 -0.00005 -0.00201 -0.00054 -0.00255 3.02814 R25 2.79132 0.00017 0.00011 0.00019 0.00030 2.79162 R26 1.83298 -0.00003 -0.00004 -0.00003 -0.00007 1.83290 R27 2.06818 -0.00003 0.00002 -0.00015 -0.00013 2.06805 R28 2.06780 0.00002 0.00004 0.00009 0.00013 2.06793 R29 2.06761 -0.00001 -0.00008 0.00000 -0.00008 2.06753 R30 2.70974 -0.00009 -0.00003 0.00002 -0.00001 2.70973 R31 2.07717 0.00008 0.00001 0.00023 0.00024 2.07741 R32 2.06793 -0.00004 0.00030 -0.00027 0.00003 2.06796 R33 1.83406 0.00023 0.00018 0.00025 0.00043 1.83449 R34 1.86810 0.00015 -0.00033 0.00031 -0.00002 1.86808 R35 1.83271 -0.00002 -0.00015 0.00014 -0.00001 1.83270 A1 1.87921 0.00004 -0.00083 0.00015 -0.00067 1.87854 A2 1.96247 0.00001 -0.00070 0.00017 -0.00054 1.96193 A3 1.91119 -0.00007 0.00048 0.00017 0.00065 1.91185 A4 1.95700 0.00003 0.00199 -0.00042 0.00157 1.95857 A5 1.90698 -0.00003 -0.00085 0.00004 -0.00081 1.90617 A6 1.84640 0.00002 -0.00009 -0.00011 -0.00020 1.84620 A7 1.91837 -0.00010 -0.00187 0.00070 -0.00116 1.91721 A8 1.94363 0.00006 0.00023 0.00004 0.00027 1.94390 A9 1.91009 -0.00004 -0.00015 -0.00043 -0.00058 1.90950 A10 1.86176 0.00001 0.00146 -0.00126 0.00019 1.86194 A11 1.91614 0.00012 0.00071 0.00082 0.00151 1.91765 A12 1.91335 -0.00004 -0.00031 0.00014 -0.00018 1.91317 A13 1.96392 -0.00000 0.00007 0.00003 0.00011 1.96403 A14 1.93959 -0.00001 -0.00083 0.00036 -0.00048 1.93911 A15 1.89432 0.00001 0.00003 0.00008 0.00011 1.89443 A16 1.84880 0.00001 -0.00016 -0.00003 -0.00019 1.84861 A17 1.87549 0.00001 0.00022 -0.00020 0.00002 1.87551 A18 1.94111 -0.00001 0.00072 -0.00026 0.00046 1.94157 A19 2.12596 -0.00013 -0.00086 0.00025 -0.00047 2.12549 A20 2.04861 -0.00001 0.00085 -0.00037 0.00062 2.04923 A21 2.10719 0.00015 -0.00036 0.00046 0.00025 2.10743 A22 1.99800 0.00004 -0.00008 0.00069 0.00064 1.99864 A23 2.07249 0.00001 0.00032 -0.00052 -0.00020 2.07229 A24 1.96421 0.00002 0.00096 -0.00005 0.00091 1.96513 A25 1.84119 -0.00001 0.00009 0.00016 0.00025 1.84144 A26 1.88023 0.00002 -0.00030 -0.00014 -0.00044 1.87979 A27 1.92769 -0.00003 -0.00035 0.00013 -0.00022 1.92746 A28 1.91546 0.00002 -0.00059 -0.00004 -0.00063 1.91483 A29 1.93370 -0.00002 0.00023 -0.00006 0.00017 1.93387 A30 1.88315 -0.00011 -0.00048 0.00003 -0.00046 1.88270 A31 2.01121 -0.00004 -0.00003 -0.00020 -0.00023 2.01098 A32 2.14180 -0.00004 -0.00022 0.00004 -0.00018 2.14161 A33 2.13010 0.00008 0.00025 0.00019 0.00044 2.13054 A34 1.92605 0.00002 0.00044 0.00086 0.00129 1.92733 A35 1.95893 -0.00039 -0.00101 -0.00064 -0.00165 1.95728 A36 1.81018 0.00011 0.00060 -0.00071 -0.00010 1.81008 A37 1.99905 0.00040 0.00044 0.00075 0.00118 2.00023 A38 1.89509 -0.00008 -0.00053 -0.00012 -0.00066 1.89442 A39 1.86244 -0.00008 0.00009 -0.00034 -0.00024 1.86220 A40 1.74608 -0.00002 0.00007 -0.00019 -0.00012 1.74596 A41 1.83042 0.00007 -0.00049 0.00033 -0.00017 1.83025 A42 2.01295 0.00000 0.00017 -0.00002 0.00013 2.01308 A43 1.76265 -0.00008 0.00030 -0.00025 0.00005 1.76270 A44 1.99815 -0.00007 -0.00132 0.00010 -0.00121 1.99694 A45 2.06976 0.00007 0.00117 -0.00001 0.00116 2.07092 A46 1.89012 0.00004 -0.00026 0.00043 0.00017 1.89029 A47 1.90060 0.00004 0.00009 0.00017 0.00026 1.90086 A48 1.89483 -0.00005 -0.00008 -0.00015 -0.00023 1.89460 A49 1.98485 -0.00004 -0.00008 -0.00027 -0.00034 1.98450 A50 1.87468 0.00002 -0.00010 0.00018 0.00008 1.87476 A51 1.90507 0.00003 0.00012 0.00039 0.00051 1.90558 A52 1.90074 0.00001 0.00004 -0.00030 -0.00026 1.90048 A53 1.86145 -0.00057 -0.00118 -0.00052 -0.00170 1.85974 A54 1.89338 0.00009 -0.00111 0.00105 -0.00006 1.89332 A55 1.95115 0.00008 0.00091 -0.00050 0.00041 1.95157 A56 1.92936 0.00023 0.00014 0.00033 0.00046 1.92982 A57 1.94501 0.00023 0.00112 -0.00033 0.00079 1.94580 A58 1.88335 -0.00005 0.00007 0.00002 0.00009 1.88344 A59 1.89807 -0.00001 -0.00112 -0.00034 -0.00147 1.89660 A60 1.99537 0.00014 0.00102 0.00074 0.00176 1.99713 A61 1.89042 0.00002 0.00056 -0.00039 0.00017 1.89059 D1 -1.03537 -0.00008 -0.00473 0.00064 -0.00409 -1.03946 D2 -3.09469 -0.00006 -0.00548 0.00173 -0.00375 -3.09844 D3 1.07024 -0.00002 -0.00513 0.00181 -0.00331 1.06693 D4 1.12897 -0.00001 -0.00326 0.00033 -0.00293 1.12604 D5 -0.93035 0.00000 -0.00401 0.00142 -0.00260 -0.93295 D6 -3.04861 0.00005 -0.00366 0.00151 -0.00216 -3.05076 D7 -3.10697 -0.00003 -0.00350 0.00041 -0.00309 -3.11006 D8 1.11689 -0.00001 -0.00425 0.00149 -0.00275 1.11414 D9 -1.00136 0.00004 -0.00390 0.00158 -0.00232 -1.00368 D10 0.88950 0.00005 0.00188 0.00048 0.00236 0.89186 D11 -1.18058 0.00006 0.00261 0.00025 0.00286 -1.17772 D12 2.96278 0.00007 0.00222 0.00029 0.00252 2.96530 D13 -1.27815 -0.00000 0.00205 0.00043 0.00248 -1.27567 D14 2.93496 0.00000 0.00278 0.00021 0.00298 2.93794 D15 0.79513 0.00001 0.00240 0.00025 0.00264 0.79778 D16 2.96381 -0.00002 0.00151 0.00079 0.00230 2.96611 D17 0.89372 -0.00002 0.00224 0.00056 0.00280 0.89653 D18 -1.24610 -0.00001 0.00185 0.00060 0.00246 -1.24364 D19 2.04744 0.00006 0.01236 0.00825 0.02060 2.06804 D20 -1.03723 -0.00006 0.01058 0.00140 0.01199 -1.02524 D21 -2.11520 0.00014 0.01222 0.00827 0.02048 -2.09472 D22 1.08332 0.00002 0.01045 0.00142 0.01187 1.09519 D23 -0.03796 0.00013 0.01222 0.00802 0.02024 -0.01772 D24 -3.12262 0.00000 0.01044 0.00118 0.01163 -3.11100 D25 1.15809 0.00002 0.00327 -0.00235 0.00092 1.15901 D26 -3.01572 0.00004 0.00337 -0.00266 0.00070 -3.01503 D27 -0.94386 0.00006 0.00419 -0.00278 0.00141 -0.94244 D28 3.01974 0.00000 -0.00401 0.00033 -0.00368 3.01606 D29 0.92660 0.00008 -0.00278 0.00024 -0.00254 0.92405 D30 -1.14709 -0.00004 -0.00427 -0.00009 -0.00436 -1.15145 D31 -0.80456 0.00009 0.00312 -0.00018 0.00293 -0.80163 D32 1.29859 0.00006 0.00328 0.00006 0.00334 1.30193 D33 -2.91843 0.00004 0.00345 0.00000 0.00345 -2.91498 D34 1.31801 0.00007 0.00202 0.00026 0.00228 1.32029 D35 -2.86202 0.00005 0.00218 0.00050 0.00269 -2.85933 D36 -0.79585 0.00003 0.00235 0.00044 0.00279 -0.79306 D37 -2.88883 0.00007 0.00289 -0.00016 0.00272 -2.88611 D38 -0.78568 0.00005 0.00305 0.00008 0.00313 -0.78255 D39 1.28049 0.00003 0.00322 0.00002 0.00324 1.28373 D40 -1.07464 -0.00002 -0.00385 -0.00124 -0.00509 -1.07972 D41 3.07041 -0.00001 -0.00335 -0.00146 -0.00481 3.06560 D42 1.03792 -0.00002 -0.00389 -0.00107 -0.00496 1.03296 D43 -3.08055 -0.00001 0.00022 -0.00057 -0.00036 -3.08090 D44 0.07364 0.00001 0.00073 -0.00370 -0.00298 0.07067 D45 0.00224 0.00011 0.00207 0.00648 0.00855 0.01078 D46 -3.12676 0.00013 0.00257 0.00335 0.00593 -3.12083 D47 -1.02225 0.00005 0.00188 0.00242 0.00429 -1.01796 D48 1.23039 0.00029 0.00199 0.00364 0.00561 1.23600 D49 -3.04907 0.00008 0.00199 0.00255 0.00453 -3.04454 D50 2.31684 -0.00007 0.00141 -0.00191 -0.00050 2.31633 D51 0.49604 0.00000 0.00120 -0.00167 -0.00048 0.49556 D52 -1.81374 -0.00016 -0.00008 -0.00193 -0.00200 -1.81574 D53 0.82581 -0.00014 -0.00503 -0.00109 -0.00612 0.81968 D54 -1.40497 0.00005 -0.00437 -0.00158 -0.00595 -1.41092 D55 2.79888 -0.00005 -0.00439 -0.00155 -0.00593 2.79295 D56 -1.22683 -0.00013 -0.00551 -0.00135 -0.00687 -1.23370 D57 2.82558 0.00006 -0.00486 -0.00184 -0.00670 2.81888 D58 0.74624 -0.00003 -0.00487 -0.00181 -0.00668 0.73956 D59 2.91941 -0.00010 -0.00518 -0.00134 -0.00652 2.91289 D60 0.68864 0.00010 -0.00453 -0.00183 -0.00634 0.68229 D61 -1.39070 0.00000 -0.00454 -0.00179 -0.00632 -1.39703 D62 -3.08243 -0.00006 -0.01128 -0.00754 -0.01883 -3.10126 D63 -0.95551 -0.00005 -0.01028 -0.00743 -0.01770 -0.97321 D64 1.17072 -0.00006 -0.01110 -0.00743 -0.01854 1.15218 D65 -2.12726 -0.00005 -0.00388 -0.00617 -0.01006 -2.13732 D66 2.11992 -0.00006 -0.00377 -0.00640 -0.01017 2.10976 D67 0.00119 -0.00001 -0.00371 -0.00573 -0.00944 -0.00825 D68 1.00183 -0.00007 -0.00439 -0.00307 -0.00746 0.99437 D69 -1.03417 -0.00009 -0.00428 -0.00329 -0.00757 -1.04174 D70 3.13028 -0.00003 -0.00422 -0.00263 -0.00685 3.12344 D71 0.87206 -0.00007 0.00163 -0.00161 0.00000 0.87206 D72 2.95059 -0.00007 0.00055 -0.00095 -0.00042 2.95017 D73 -1.25794 -0.00003 0.00047 -0.00055 -0.00010 -1.25804 D74 3.08602 -0.00005 0.00167 -0.00033 0.00136 3.08738 D75 -1.11863 -0.00005 0.00059 0.00033 0.00093 -1.11770 D76 0.95603 -0.00001 0.00051 0.00073 0.00125 0.95728 D77 -1.09958 0.00003 0.00132 -0.00025 0.00108 -1.09851 D78 0.97895 0.00004 0.00024 0.00040 0.00066 0.97960 D79 3.05361 0.00008 0.00016 0.00081 0.00097 3.05458 D80 2.25313 -0.00005 -0.00257 -0.00090 -0.00347 2.24966 D81 -2.15458 0.00000 -0.00300 -0.00066 -0.00366 -2.15825 D82 0.09019 -0.00001 -0.00211 -0.00080 -0.00291 0.08728 D83 -1.23202 -0.00005 -0.00268 -0.00023 -0.00292 -1.23494 D84 -3.04045 -0.00003 -0.00272 -0.00004 -0.00276 -3.04321 D85 1.04497 0.00008 -0.00201 0.00004 -0.00195 1.04302 D86 -3.08752 0.00005 0.00100 0.00125 0.00225 -3.08527 D87 1.14070 0.00015 0.00294 0.00013 0.00307 1.14377 D88 -0.95365 -0.00009 0.00203 0.00009 0.00212 -0.95153 Item Value Threshold Converged? Maximum Force 0.000610 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.056110 0.010000 NO RMS Displacement 0.009664 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529696 0.000000 3 C 1.553295 2.488406 0.000000 4 N 1.442930 2.470828 2.487929 0.000000 5 O 2.421098 1.427805 2.855774 2.935737 0.000000 6 O 2.420321 1.399169 3.747522 2.848544 2.267865 7 C 2.573801 2.888620 1.541631 3.152714 2.440011 8 O 2.459696 2.969514 1.428241 3.724853 3.526126 9 C 2.458079 3.532452 3.559980 1.370206 4.208617 10 C 2.949753 2.399386 2.567772 3.628018 1.424862 11 P 3.962096 2.617985 5.100513 4.359624 2.883604 12 O 3.040221 3.590531 2.364123 2.928911 2.973849 13 C 3.804884 4.715068 4.779037 2.441650 5.092552 14 O 2.800298 3.916114 3.906855 2.279020 4.898704 15 C 3.832513 3.037676 3.322879 4.847879 2.455265 16 O 4.805200 3.659651 6.076716 5.252566 4.328030 17 O 4.341120 2.824878 5.092062 5.126958 2.925385 18 O 4.787498 3.571430 5.902572 4.807013 3.348645 19 O 4.633138 3.439318 4.504765 5.548869 2.728122 20 H 1.095199 2.158736 2.175307 2.034938 3.362726 21 H 2.157582 1.095952 2.715220 3.401063 2.074519 22 H 2.168245 3.433767 1.097433 2.630235 3.788152 23 H 2.108174 2.773764 2.813832 1.010101 2.720626 24 H 3.492414 3.811318 2.149295 4.165062 3.372729 25 H 2.629241 3.333399 1.957484 3.886895 4.178719 26 H 3.845684 3.281489 3.474691 4.233791 1.993979 27 H 3.879594 4.172893 3.222422 3.733840 3.257601 28 H 4.458050 5.565401 5.226356 3.166867 5.975705 29 H 4.415931 5.113883 5.590838 3.153419 5.569466 30 H 3.996156 4.752426 4.828019 2.554528 4.813437 31 H 4.637425 4.049711 3.817026 5.598977 3.373640 32 H 3.568847 2.885866 3.053595 4.811233 2.843377 33 H 5.572395 4.455336 6.894871 5.841203 4.980825 34 H 4.226097 2.723514 4.727136 5.025930 2.409732 35 H 5.323174 4.129622 5.134385 6.356470 3.620699 6 7 8 9 10 6 O 0.000000 7 C 4.189909 0.000000 8 O 4.260189 2.371545 0.000000 9 C 3.527368 4.445233 4.671041 0.000000 10 C 3.575457 1.544921 3.055283 4.989272 0.000000 11 P 1.640071 5.222571 5.457406 5.050073 4.177172 12 O 4.643879 1.426948 3.572556 4.122721 2.441801 13 C 4.540346 5.376178 6.026324 1.519732 5.899673 14 O 3.846647 5.090453 4.730970 1.225504 5.665342 15 C 4.191087 2.590445 3.113254 6.152113 1.533316 16 O 2.491831 6.494822 6.253903 5.625769 5.582369 17 O 2.570227 5.058835 5.094702 6.036379 3.804785 18 O 2.635541 5.761337 6.494350 5.470371 4.652306 19 O 4.208182 3.794842 4.358307 6.817151 2.379116 20 H 2.714007 3.502798 2.649415 2.464990 3.920484 21 H 2.046561 3.195006 2.624049 4.388673 2.625200 22 H 4.558914 2.143867 2.092863 3.437435 3.477548 23 H 3.179214 2.961221 4.165422 2.076765 3.348748 24 H 5.169858 1.100466 2.471556 5.395565 2.178230 25 H 4.449271 3.224592 0.970250 4.584099 3.927649 26 H 4.260373 2.160932 4.075477 5.594599 1.097484 27 H 5.178265 1.961212 4.297713 4.935743 2.569255 28 H 5.511229 5.902419 6.453124 2.141324 6.637171 29 H 4.635219 6.217907 6.760926 2.136668 6.555999 30 H 4.657444 5.105302 6.181028 2.200788 5.559525 31 H 5.256414 2.855432 3.523102 6.925421 2.151301 32 H 4.079326 2.834622 2.435330 6.011231 2.189922 33 H 3.193139 7.245381 7.163690 6.122003 6.289820 34 H 2.880447 4.434784 4.759488 6.102002 3.047917 35 H 4.859071 4.528417 4.740881 7.592466 3.231639 11 12 13 14 15 11 P 0.000000 12 O 5.718265 0.000000 13 C 5.855963 4.683950 0.000000 14 O 5.407527 5.011809 2.406086 0.000000 15 C 4.503736 3.802356 7.225681 6.626653 0.000000 16 O 1.611841 7.060990 6.479900 5.674645 5.735615 17 O 1.602424 5.873506 7.024788 6.335919 3.581566 18 O 1.477260 5.961995 5.922392 6.055731 5.214689 19 O 3.972727 4.808047 7.809240 7.319402 1.433928 20 H 4.304503 4.028850 3.971831 2.287312 4.567731 21 H 2.907886 4.220924 5.686876 4.553047 2.667527 22 H 6.015983 2.453229 4.540833 3.752438 4.320067 23 H 4.466662 2.386620 2.584384 3.178578 4.754025 24 H 6.132620 2.088680 6.336562 5.954404 2.701921 25 H 5.746365 4.279066 6.020610 4.395058 3.975484 26 H 4.629704 2.556815 6.282334 6.417961 2.126604 27 H 6.042067 0.969931 5.338334 5.896206 3.895197 28 H 6.896183 5.136803 1.094366 2.711930 7.961126 29 H 5.795654 5.607225 1.094303 2.722246 7.829867 30 H 5.831826 4.208059 1.094088 3.312984 6.990821 31 H 5.575801 4.015278 7.953571 7.430162 1.099318 32 H 4.558472 4.204922 7.246752 6.288365 1.094318 33 H 2.131213 7.696960 6.795710 6.220031 6.515530 34 H 2.203432 5.274479 7.066003 6.528103 2.761287 35 H 4.514831 5.647820 8.658390 7.996624 1.967502 16 17 18 19 20 16 O 0.000000 17 O 2.480133 0.000000 18 O 2.597854 2.649596 0.000000 19 O 5.211252 2.793327 4.550724 0.000000 20 H 4.791934 4.717159 5.302783 5.344687 0.000000 21 H 3.717273 2.570139 4.110599 3.073182 2.468977 22 H 6.940684 6.141515 6.743536 5.551714 2.565257 23 H 5.583565 5.230730 4.641925 5.394887 2.944404 24 H 7.380895 5.757178 6.717952 4.057372 4.285097 25 H 6.321310 5.483927 6.882956 5.124938 2.406187 26 H 6.157607 4.298551 4.785609 2.602807 4.880950 27 H 7.493744 6.121977 6.114799 4.775562 4.913955 28 H 7.473887 8.012175 7.011797 8.665874 4.516112 29 H 6.221392 7.126945 5.775357 8.263401 4.467199 30 H 6.679963 6.969981 5.688486 7.528355 4.434283 31 H 6.826147 4.610632 6.198214 2.091025 5.387694 32 H 5.552629 3.594393 5.531679 2.098377 4.077171 33 H 0.970769 3.144624 2.570507 5.885275 5.591492 34 H 3.394735 0.988544 2.951556 1.861442 4.787402 35 H 5.557319 3.106647 5.199221 0.969822 5.919700 21 22 23 24 25 21 H 0.000000 22 H 3.750608 0.000000 23 H 3.790243 2.973157 0.000000 24 H 3.884848 2.537298 4.005941 0.000000 25 H 2.947867 2.332594 4.519241 3.372715 0.000000 26 H 3.622389 4.237899 3.710183 2.629425 4.973546 27 H 4.783583 3.381559 3.032956 2.375021 5.088906 28 H 6.478760 4.766414 3.355491 6.763323 6.369053 29 H 6.077994 5.466374 3.343037 7.226713 6.704945 30 H 5.798613 4.641012 2.251337 6.071830 6.342193 31 H 3.697082 4.670963 5.430865 2.550153 4.438354 32 H 2.192145 4.072214 4.943390 2.907746 3.176388 33 H 4.622290 7.729152 6.095981 8.168342 7.245875 34 H 2.498198 5.797521 4.995643 5.061008 5.305083 35 H 3.551601 6.187171 6.280703 4.643127 5.449197 26 27 28 29 30 26 H 0.000000 27 H 2.264212 0.000000 28 H 7.031452 5.818196 0.000000 29 H 6.938143 6.224797 1.764091 0.000000 30 H 5.761526 4.708015 1.783666 1.780379 0.000000 31 H 2.407790 3.951519 8.616209 8.641519 7.657568 32 H 3.058018 4.512471 7.936371 7.834137 7.175246 33 H 6.757259 8.078122 7.813293 6.407431 6.957868 34 H 3.441417 5.419525 8.031191 7.296786 6.895584 35 H 3.498047 5.630618 9.504381 9.095418 8.431569 31 32 33 34 35 31 H 0.000000 32 H 1.773712 0.000000 33 H 7.595637 6.422501 0.000000 34 H 3.744844 2.997401 4.028273 0.000000 35 H 2.374434 2.318235 6.246388 2.327985 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312252 0.010823 0.715182 2 6 0 0.196340 0.014233 0.461983 3 6 0 -1.782284 1.489997 0.777149 4 7 0 -2.034579 -0.750172 -0.275362 5 8 0 0.480055 0.682692 -0.767365 6 8 0 0.695299 -1.286872 0.336130 7 6 0 -1.305094 2.312771 -0.436094 8 8 0 -1.255147 2.149237 1.929279 9 6 0 -2.775476 -1.852715 0.060696 10 6 0 0.186153 2.076909 -0.763708 11 15 0 2.258577 -1.491544 -0.115651 12 8 0 -2.126544 1.896635 -1.526154 13 6 0 -3.407150 -2.589484 -1.108809 14 8 0 -2.930773 -2.217860 1.220184 15 6 0 1.164938 2.871616 0.108920 16 8 0 2.727274 -2.578139 0.978728 17 8 0 3.014046 -0.180667 0.412202 18 8 0 2.461920 -1.910111 -1.517704 19 8 0 2.483527 2.471090 -0.287379 20 1 0 -1.521595 -0.474399 1.674451 21 1 0 0.703241 0.524300 1.289022 22 1 0 -2.879572 1.507850 0.776047 23 1 0 -1.940730 -0.465466 -1.239955 24 1 0 -1.470807 3.375967 -0.205484 25 1 0 -1.596420 1.693822 2.715101 26 1 0 0.368268 2.383851 -1.801537 27 1 0 -1.834840 2.365287 -2.323675 28 1 0 -4.490634 -2.628536 -0.959894 29 1 0 -3.039422 -3.620150 -1.110567 30 1 0 -3.194079 -2.135727 -2.081299 31 1 0 1.012488 3.943141 -0.083676 32 1 0 0.995580 2.693888 1.175345 33 1 0 3.150332 -3.320553 0.518039 34 1 0 2.789375 0.646701 -0.079939 35 1 0 3.123909 2.921431 0.285035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3882981 0.3147518 0.2117908 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1908.3755367653 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66146641 A.U. after 10 cycles Convg = 0.6621D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000571761 RMS 0.000069560 Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 6.45D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00182 0.00429 0.00583 0.00651 0.00949 Eigenvalues --- 0.01076 0.01341 0.01378 0.01456 0.01554 Eigenvalues --- 0.01718 0.02648 0.02881 0.03270 0.03368 Eigenvalues --- 0.03641 0.04438 0.04781 0.04982 0.05138 Eigenvalues --- 0.05271 0.05513 0.05633 0.05847 0.05866 Eigenvalues --- 0.06150 0.06487 0.06752 0.06970 0.07299 Eigenvalues --- 0.07409 0.07432 0.08083 0.08429 0.10273 Eigenvalues --- 0.10577 0.11341 0.11848 0.13512 0.14357 Eigenvalues --- 0.14883 0.15435 0.15778 0.15843 0.15999 Eigenvalues --- 0.16009 0.16013 0.16055 0.16167 0.16294 Eigenvalues --- 0.16637 0.17098 0.17821 0.19139 0.20849 Eigenvalues --- 0.21231 0.22091 0.22783 0.23607 0.25064 Eigenvalues --- 0.25292 0.25422 0.25990 0.26473 0.27131 Eigenvalues --- 0.27850 0.29052 0.32302 0.34120 0.34239 Eigenvalues --- 0.34293 0.34420 0.34484 0.34517 0.34612 Eigenvalues --- 0.34670 0.34748 0.35386 0.37934 0.39132 Eigenvalues --- 0.40217 0.41274 0.42304 0.42566 0.45205 Eigenvalues --- 0.49807 0.51246 0.51366 0.51525 0.57302 Eigenvalues --- 0.62343 0.65477 0.75379 0.77944 0.82561 Eigenvalues --- 0.93340 0.94951 1.01588 1.047151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.272 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12450 0.26131 -0.32794 -0.17568 0.06535 DIIS coeff's: 0.09812 -0.04877 -0.01330 0.03094 -0.01370 DIIS coeff's: -0.01035 0.00951 Cosine: 0.754 > 0.500 Length: 1.107 GDIIS step was calculated using 12 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00694982 RMS(Int)= 0.00002870 Iteration 2 RMS(Cart)= 0.00005222 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89071 -0.00000 -0.00029 -0.00016 -0.00045 2.89025 R2 2.93530 -0.00001 -0.00010 0.00007 -0.00003 2.93527 R3 2.72674 -0.00004 -0.00000 -0.00009 -0.00009 2.72665 R4 2.06963 0.00000 -0.00012 0.00007 -0.00006 2.06957 R5 2.69816 -0.00013 0.00032 -0.00032 -0.00000 2.69816 R6 2.64405 0.00017 0.00038 0.00018 0.00056 2.64461 R7 2.07105 0.00005 0.00002 0.00013 0.00015 2.07120 R8 2.91326 -0.00001 -0.00010 -0.00005 -0.00014 2.91312 R9 2.69899 0.00004 0.00000 0.00010 0.00010 2.69908 R10 2.07385 -0.00000 -0.00007 0.00000 -0.00007 2.07378 R11 2.58931 -0.00023 -0.00000 -0.00020 -0.00020 2.58911 R12 1.90881 -0.00006 -0.00005 -0.00007 -0.00011 1.90870 R13 2.69260 0.00013 0.00019 0.00032 0.00052 2.69311 R14 3.09929 0.00013 0.00066 0.00024 0.00090 3.10019 R15 2.91948 -0.00012 0.00027 -0.00020 0.00008 2.91955 R16 2.69654 -0.00003 -0.00027 -0.00003 -0.00030 2.69624 R17 2.07958 0.00000 0.00003 -0.00002 0.00001 2.07959 R18 1.83351 -0.00000 -0.00002 0.00001 -0.00001 1.83350 R19 2.87188 0.00002 0.00006 0.00005 0.00011 2.87199 R20 2.31587 0.00004 -0.00000 0.00005 0.00004 2.31591 R21 2.89755 0.00011 -0.00018 0.00016 -0.00002 2.89753 R22 2.07394 -0.00000 -0.00007 -0.00007 -0.00013 2.07381 R23 3.04594 0.00012 0.00104 0.00041 0.00145 3.04739 R24 3.02814 0.00057 -0.00090 0.00003 -0.00088 3.02726 R25 2.79162 -0.00001 0.00007 0.00007 0.00014 2.79176 R26 1.83290 -0.00001 -0.00000 -0.00004 -0.00004 1.83286 R27 2.06805 -0.00002 -0.00006 -0.00007 -0.00013 2.06792 R28 2.06793 0.00001 0.00006 0.00004 0.00010 2.06803 R29 2.06753 0.00000 -0.00004 0.00000 -0.00004 2.06749 R30 2.70973 -0.00004 0.00009 -0.00012 -0.00003 2.70970 R31 2.07741 -0.00000 0.00003 0.00003 0.00006 2.07747 R32 2.06796 0.00003 0.00016 -0.00005 0.00011 2.06807 R33 1.83449 0.00003 0.00018 0.00004 0.00023 1.83471 R34 1.86808 0.00030 0.00007 0.00023 0.00029 1.86837 R35 1.83270 0.00004 -0.00001 0.00008 0.00006 1.83276 A1 1.87854 0.00001 -0.00031 0.00030 -0.00001 1.87853 A2 1.96193 0.00003 -0.00009 -0.00019 -0.00028 1.96165 A3 1.91185 -0.00004 0.00008 -0.00016 -0.00009 1.91176 A4 1.95857 -0.00003 0.00088 -0.00028 0.00059 1.95917 A5 1.90617 -0.00000 -0.00043 -0.00032 -0.00074 1.90543 A6 1.84620 0.00003 -0.00015 0.00063 0.00048 1.84668 A7 1.91721 0.00002 -0.00067 0.00039 -0.00027 1.91694 A8 1.94390 -0.00003 0.00023 -0.00032 -0.00010 1.94380 A9 1.90950 0.00000 -0.00025 0.00002 -0.00024 1.90927 A10 1.86194 0.00003 0.00080 -0.00030 0.00050 1.86245 A11 1.91765 -0.00004 0.00024 -0.00003 0.00021 1.91786 A12 1.91317 0.00002 -0.00032 0.00023 -0.00009 1.91308 A13 1.96403 0.00001 0.00001 0.00002 0.00005 1.96407 A14 1.93911 0.00003 -0.00032 0.00014 -0.00019 1.93892 A15 1.89443 -0.00003 -0.00002 -0.00009 -0.00011 1.89432 A16 1.84861 -0.00005 -0.00009 -0.00013 -0.00023 1.84839 A17 1.87551 0.00004 0.00014 0.00021 0.00035 1.87586 A18 1.94157 -0.00000 0.00031 -0.00015 0.00016 1.94173 A19 2.12549 -0.00003 -0.00044 0.00021 -0.00021 2.12528 A20 2.04923 -0.00002 0.00041 -0.00009 0.00034 2.04957 A21 2.10743 0.00005 0.00002 0.00020 0.00024 2.10768 A22 1.99864 -0.00002 0.00046 -0.00013 0.00035 1.99899 A23 2.07229 0.00008 0.00002 0.00003 0.00005 2.07234 A24 1.96513 -0.00003 0.00037 -0.00002 0.00038 1.96550 A25 1.84144 0.00002 0.00027 0.00013 0.00040 1.84184 A26 1.87979 0.00000 -0.00015 -0.00014 -0.00031 1.87948 A27 1.92746 0.00002 -0.00022 0.00028 0.00004 1.92751 A28 1.91483 -0.00000 -0.00040 -0.00016 -0.00057 1.91426 A29 1.93387 -0.00001 0.00018 -0.00010 0.00009 1.93395 A30 1.88270 -0.00002 -0.00034 -0.00002 -0.00036 1.88234 A31 2.01098 0.00002 0.00003 -0.00001 0.00002 2.01100 A32 2.14161 -0.00003 -0.00021 -0.00002 -0.00023 2.14139 A33 2.13054 0.00001 0.00019 0.00002 0.00021 2.13075 A34 1.92733 0.00005 0.00025 0.00044 0.00071 1.92804 A35 1.95728 -0.00005 -0.00083 -0.00058 -0.00142 1.95586 A36 1.81008 -0.00001 0.00031 -0.00016 0.00014 1.81023 A37 2.00023 -0.00004 0.00010 -0.00008 0.00001 2.00024 A38 1.89442 -0.00001 -0.00020 -0.00002 -0.00022 1.89420 A39 1.86220 0.00007 0.00042 0.00040 0.00083 1.86303 A40 1.74596 0.00002 -0.00019 0.00042 0.00022 1.74618 A41 1.83025 0.00011 -0.00004 0.00045 0.00040 1.83065 A42 2.01308 -0.00007 0.00014 -0.00049 -0.00036 2.01271 A43 1.76270 -0.00006 0.00023 -0.00040 -0.00017 1.76253 A44 1.99694 0.00005 -0.00095 0.00032 -0.00063 1.99631 A45 2.07092 -0.00003 0.00074 -0.00018 0.00055 2.07147 A46 1.89029 -0.00001 -0.00001 0.00003 0.00002 1.89031 A47 1.90086 0.00003 0.00007 0.00036 0.00043 1.90129 A48 1.89460 -0.00004 -0.00007 -0.00032 -0.00039 1.89421 A49 1.98450 -0.00001 -0.00013 -0.00015 -0.00029 1.98422 A50 1.87476 0.00001 0.00003 0.00013 0.00016 1.87492 A51 1.90558 0.00001 0.00020 0.00023 0.00044 1.90601 A52 1.90048 -0.00000 -0.00010 -0.00023 -0.00033 1.90015 A53 1.85974 0.00017 -0.00034 0.00035 0.00001 1.85975 A54 1.89332 -0.00000 -0.00066 0.00080 0.00014 1.89346 A55 1.95157 -0.00008 0.00040 -0.00062 -0.00022 1.95135 A56 1.92982 -0.00007 -0.00024 0.00013 -0.00012 1.92971 A57 1.94580 -0.00004 0.00078 -0.00059 0.00019 1.94599 A58 1.88344 0.00002 0.00002 -0.00002 -0.00000 1.88343 A59 1.89660 0.00006 -0.00061 -0.00006 -0.00067 1.89593 A60 1.99713 -0.00013 0.00086 -0.00052 0.00034 1.99747 A61 1.89059 -0.00001 0.00009 -0.00008 0.00001 1.89060 D1 -1.03946 0.00002 -0.00158 0.00042 -0.00116 -1.04062 D2 -3.09844 -0.00002 -0.00229 0.00074 -0.00155 -3.09999 D3 1.06693 -0.00002 -0.00186 0.00065 -0.00122 1.06571 D4 1.12604 0.00000 -0.00075 0.00015 -0.00060 1.12544 D5 -0.93295 -0.00003 -0.00146 0.00047 -0.00099 -0.93394 D6 -3.05076 -0.00004 -0.00103 0.00038 -0.00066 -3.05142 D7 -3.11006 0.00004 -0.00095 0.00072 -0.00022 -3.11029 D8 1.11414 0.00000 -0.00166 0.00104 -0.00062 1.11352 D9 -1.00368 -0.00000 -0.00123 0.00095 -0.00028 -1.00396 D10 0.89186 -0.00001 0.00117 -0.00047 0.00070 0.89256 D11 -1.17772 0.00003 0.00151 -0.00042 0.00109 -1.17663 D12 2.96530 0.00003 0.00134 -0.00025 0.00109 2.96639 D13 -1.27567 -0.00004 0.00093 -0.00026 0.00067 -1.27500 D14 2.93794 0.00000 0.00126 -0.00020 0.00106 2.93899 D15 0.79778 0.00000 0.00110 -0.00004 0.00106 0.79883 D16 2.96611 -0.00005 0.00085 -0.00067 0.00019 2.96629 D17 0.89653 -0.00001 0.00119 -0.00062 0.00057 0.89710 D18 -1.24364 -0.00002 0.00102 -0.00045 0.00057 -1.24306 D19 2.06804 0.00008 0.00875 0.00817 0.01692 2.08495 D20 -1.02524 -0.00003 0.00662 0.00053 0.00715 -1.01809 D21 -2.09472 0.00009 0.00892 0.00821 0.01714 -2.07758 D22 1.09519 -0.00002 0.00680 0.00057 0.00737 1.10256 D23 -0.01772 0.00009 0.00880 0.00807 0.01687 -0.00085 D24 -3.11100 -0.00002 0.00667 0.00043 0.00710 -3.10389 D25 1.15901 -0.00007 0.00039 -0.00077 -0.00037 1.15864 D26 -3.01503 -0.00008 0.00078 -0.00111 -0.00033 -3.01536 D27 -0.94244 -0.00006 0.00098 -0.00103 -0.00004 -0.94248 D28 3.01606 0.00000 -0.00302 0.00060 -0.00242 3.01364 D29 0.92405 -0.00003 -0.00284 0.00049 -0.00236 0.92170 D30 -1.15145 -0.00000 -0.00341 0.00057 -0.00285 -1.15429 D31 -0.80163 -0.00001 0.00084 0.00038 0.00122 -0.80041 D32 1.30193 0.00001 0.00095 0.00080 0.00175 1.30368 D33 -2.91498 0.00001 0.00122 0.00069 0.00191 -2.91307 D34 1.32029 0.00000 0.00038 0.00048 0.00087 1.32116 D35 -2.85933 0.00002 0.00049 0.00090 0.00139 -2.85794 D36 -0.79306 0.00002 0.00076 0.00079 0.00155 -0.79151 D37 -2.88611 -0.00001 0.00076 0.00034 0.00111 -2.88500 D38 -0.78255 0.00001 0.00087 0.00076 0.00164 -0.78091 D39 1.28373 0.00001 0.00114 0.00065 0.00179 1.28552 D40 -1.07972 0.00001 -0.00261 -0.00017 -0.00276 -1.08249 D41 3.06560 0.00001 -0.00236 -0.00019 -0.00256 3.06304 D42 1.03296 -0.00000 -0.00264 -0.00029 -0.00293 1.03003 D43 -3.08090 -0.00005 0.00046 -0.00346 -0.00300 -3.08390 D44 0.07067 -0.00001 -0.00089 -0.00206 -0.00295 0.06772 D45 0.01078 0.00007 0.00266 0.00443 0.00709 0.01787 D46 -3.12083 0.00011 0.00131 0.00583 0.00714 -3.11369 D47 -1.01796 0.00002 0.00160 0.00049 0.00209 -1.01587 D48 1.23600 -0.00004 0.00126 0.00027 0.00154 1.23754 D49 -3.04454 0.00001 0.00156 0.00039 0.00194 -3.04259 D50 2.31633 -0.00012 0.00042 -0.00255 -0.00213 2.31420 D51 0.49556 -0.00009 0.00025 -0.00237 -0.00212 0.49344 D52 -1.81574 -0.00009 -0.00082 -0.00213 -0.00294 -1.81868 D53 0.81968 -0.00000 -0.00232 -0.00018 -0.00250 0.81719 D54 -1.41092 0.00006 -0.00146 0.00029 -0.00117 -1.41208 D55 2.79295 0.00001 -0.00193 -0.00015 -0.00208 2.79087 D56 -1.23370 -0.00003 -0.00275 -0.00053 -0.00327 -1.23697 D57 2.81888 0.00004 -0.00189 -0.00005 -0.00194 2.81694 D58 0.73956 -0.00002 -0.00236 -0.00050 -0.00285 0.73671 D59 2.91289 -0.00002 -0.00255 -0.00048 -0.00303 2.90986 D60 0.68229 0.00004 -0.00170 -0.00000 -0.00170 0.68059 D61 -1.39703 -0.00001 -0.00216 -0.00045 -0.00261 -1.39964 D62 -3.10126 -0.00001 -0.00805 -0.00477 -0.01283 -3.11410 D63 -0.97321 -0.00002 -0.00757 -0.00455 -0.01211 -0.98532 D64 1.15218 -0.00002 -0.00811 -0.00463 -0.01274 1.13944 D65 -2.13732 -0.00004 -0.00391 -0.00442 -0.00833 -2.14565 D66 2.10976 -0.00005 -0.00395 -0.00459 -0.00854 2.10122 D67 -0.00825 -0.00001 -0.00369 -0.00397 -0.00765 -0.01590 D68 0.99437 -0.00008 -0.00258 -0.00581 -0.00839 0.98598 D69 -1.04174 -0.00009 -0.00262 -0.00598 -0.00860 -1.05034 D70 3.12344 -0.00005 -0.00235 -0.00535 -0.00770 3.11573 D71 0.87206 0.00001 0.00244 0.00143 0.00386 0.87592 D72 2.95017 0.00002 0.00162 0.00219 0.00380 2.95397 D73 -1.25804 -0.00000 0.00146 0.00230 0.00375 -1.25429 D74 3.08738 -0.00000 0.00213 0.00147 0.00361 3.09099 D75 -1.11770 0.00001 0.00131 0.00223 0.00355 -1.11415 D76 0.95728 -0.00001 0.00115 0.00234 0.00350 0.96078 D77 -1.09851 0.00000 0.00224 0.00168 0.00392 -1.09458 D78 0.97960 0.00002 0.00142 0.00244 0.00386 0.98346 D79 3.05458 -0.00001 0.00126 0.00255 0.00382 3.05840 D80 2.24966 -0.00007 -0.00195 -0.00042 -0.00237 2.24729 D81 -2.15825 0.00004 -0.00199 0.00006 -0.00193 -2.16018 D82 0.08728 -0.00002 -0.00147 -0.00027 -0.00175 0.08553 D83 -1.23494 0.00004 -0.00185 0.00102 -0.00083 -1.23577 D84 -3.04321 0.00001 -0.00171 0.00059 -0.00112 -3.04433 D85 1.04302 0.00002 -0.00114 0.00061 -0.00051 1.04251 D86 -3.08527 0.00002 0.00020 0.00076 0.00096 -3.08430 D87 1.14377 -0.00004 0.00131 -0.00046 0.00086 1.14463 D88 -0.95153 0.00000 0.00094 -0.00013 0.00081 -0.95071 Item Value Threshold Converged? Maximum Force 0.000572 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.044622 0.010000 NO RMS Displacement 0.006955 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529457 0.000000 3 C 1.553280 2.488196 0.000000 4 N 1.442880 2.470355 2.488368 0.000000 5 O 2.420670 1.427804 2.855962 2.934601 0.000000 6 O 2.420281 1.399465 3.747608 2.848522 2.268525 7 C 2.573765 2.888899 1.541556 3.152863 2.440862 8 O 2.459565 2.968539 1.428293 3.725161 3.525818 9 C 2.457798 3.538695 3.553167 1.370099 4.213124 10 C 2.949609 2.399886 2.568067 3.626848 1.425135 11 P 3.962348 2.618692 5.100965 4.358787 2.883523 12 O 3.041608 3.592796 2.364295 2.931009 2.976547 13 C 3.804821 4.720272 4.774297 2.441626 5.096871 14 O 2.799592 3.926084 3.894710 2.278804 4.905773 15 C 3.832945 3.037663 3.323925 4.847238 2.454308 16 O 4.806605 3.660243 6.077162 5.254781 4.328107 17 O 4.341747 2.825229 5.092292 5.125514 2.921849 18 O 4.787332 3.573158 5.904128 4.804511 3.351687 19 O 4.636077 3.442844 4.507282 5.549626 2.728635 20 H 1.095170 2.158441 2.174725 2.035236 3.362328 21 H 2.157257 1.096030 2.714224 3.400663 2.074728 22 H 2.168121 3.433539 1.097398 2.631132 3.788478 23 H 2.108289 2.770711 2.817637 1.010040 2.716844 24 H 3.492038 3.810546 2.149003 4.165626 3.372880 25 H 2.630039 3.333858 1.957286 3.887832 4.179423 26 H 3.844689 3.281784 3.474405 4.231196 1.994269 27 H 3.885153 4.182051 3.222693 3.741101 3.269107 28 H 4.459721 5.571152 5.221641 3.169883 5.979229 29 H 4.413802 5.118775 5.585150 3.150186 5.574989 30 H 3.996110 4.755726 4.825562 2.554294 4.816248 31 H 4.636350 4.049038 3.815845 5.597495 3.373459 32 H 3.568903 2.883287 3.055786 4.810577 2.840354 33 H 5.572582 4.455467 6.894764 5.841739 4.981139 34 H 4.227388 2.725139 4.728590 5.023983 2.406045 35 H 5.325647 4.131912 5.136782 6.356964 3.620332 6 7 8 9 10 6 O 0.000000 7 C 4.190940 0.000000 8 O 4.259077 2.371323 0.000000 9 C 3.540271 4.439848 4.665459 0.000000 10 C 3.576466 1.544962 3.055952 4.988773 0.000000 11 P 1.640549 5.223411 5.457268 5.063910 4.177874 12 O 4.647644 1.426787 3.572311 4.117325 2.441744 13 C 4.551235 5.372387 6.022280 1.519789 5.899497 14 O 3.867542 5.081019 4.720163 1.225528 5.664784 15 C 4.191023 2.590481 3.115017 6.152798 1.533306 16 O 2.493016 6.495482 6.252284 5.645065 5.582527 17 O 2.570640 5.057327 5.095632 6.047403 3.802463 18 O 2.635710 5.764854 6.495878 5.481893 4.656476 19 O 4.211840 3.794964 4.362054 6.823307 2.379099 20 H 2.713521 3.502371 2.648765 2.465074 3.920500 21 H 2.046811 3.194436 2.621984 4.393741 2.625968 22 H 4.558986 2.144037 2.092993 3.425595 3.477783 23 H 3.174798 2.964713 4.168149 2.076757 3.347191 24 H 5.169836 1.100472 2.470318 5.388768 2.177851 25 H 4.449436 3.224179 0.970247 4.578520 3.928928 26 H 4.261353 2.160752 4.076112 5.592826 1.097413 27 H 5.190804 1.961069 4.296395 4.936373 2.574409 28 H 5.523078 5.896983 6.449206 2.141639 6.635401 29 H 4.646053 6.214894 6.755632 2.136473 6.557414 30 H 4.664454 5.103445 6.178965 2.200625 5.559114 31 H 5.256305 2.853963 3.521961 6.922887 2.151420 32 H 4.075837 2.835922 2.438787 6.011386 2.189800 33 H 3.193190 7.246154 7.161876 6.140276 6.290478 34 H 2.881528 4.433869 4.762910 6.110304 3.045966 35 H 4.861152 4.528580 4.744593 7.598335 3.231632 11 12 13 14 15 11 P 0.000000 12 O 5.721291 0.000000 13 C 5.868178 4.680229 0.000000 14 O 5.431513 5.001743 2.406294 0.000000 15 C 4.503459 3.801961 7.226402 6.627900 0.000000 16 O 1.612608 7.065106 6.498262 5.706634 5.733385 17 O 1.601959 5.872872 7.033691 6.356528 3.579098 18 O 1.477334 5.967256 5.932601 6.076772 5.218429 19 O 3.975990 4.807444 7.814324 7.329497 1.433909 20 H 4.305083 4.029690 3.971779 2.287252 4.568562 21 H 2.909827 4.221990 5.691273 4.561646 2.668057 22 H 6.016348 2.453190 4.532215 3.731484 4.321168 23 H 4.460049 2.394088 2.584594 3.178405 4.752527 24 H 6.132445 2.088606 6.331836 5.941702 2.700834 25 H 5.747983 4.278499 6.016409 4.383424 3.978266 26 H 4.630390 2.555539 6.280717 6.416405 2.127173 27 H 6.054988 0.969908 5.340962 5.891752 3.897275 28 H 6.908961 5.130491 1.094296 2.709752 7.960499 29 H 5.809857 5.604987 1.094355 2.725111 7.832080 30 H 5.838926 4.206922 1.094069 3.312919 6.990916 31 H 5.576344 4.013438 7.951811 7.426181 1.099352 32 H 4.554425 4.205855 7.246971 6.288778 1.094375 33 H 2.131520 7.701059 6.813485 6.251537 6.514278 34 H 2.203345 5.273096 7.071899 6.544493 2.760886 35 H 4.516460 5.647279 8.663248 8.006571 1.967516 16 17 18 19 20 16 O 0.000000 17 O 2.480191 0.000000 18 O 2.598046 2.649686 0.000000 19 O 5.212892 2.794197 4.557335 0.000000 20 H 4.793602 4.719664 5.302017 5.348874 0.000000 21 H 3.717241 2.573624 4.114041 3.078967 2.468602 22 H 6.941524 6.141696 6.744520 5.553874 2.564285 23 H 5.580226 5.223264 4.633698 5.392204 2.944618 24 H 7.379755 5.754448 6.721300 4.055820 4.284101 25 H 6.321689 5.487818 6.885217 5.130716 2.406596 26 H 6.158105 4.295421 4.790335 2.601543 4.880192 27 H 7.507121 6.128945 6.132189 4.778984 4.918220 28 H 7.494020 8.021461 7.021939 8.669521 4.519125 29 H 6.241914 7.138107 5.788000 8.271076 4.463667 30 H 6.692310 6.973793 5.693891 7.530827 4.434193 31 H 6.824175 4.608851 6.203811 2.090952 5.386546 32 H 5.545957 3.589521 5.531260 2.098537 4.077565 33 H 0.970889 3.145157 2.569837 5.887968 5.591506 34 H 3.395217 0.988698 2.951891 1.863691 4.790775 35 H 5.556554 3.106730 5.204445 0.969855 5.923467 21 22 23 24 25 21 H 0.000000 22 H 3.749493 0.000000 23 H 3.787910 2.979420 0.000000 24 H 3.882642 2.537993 4.010683 0.000000 25 H 2.947690 2.331452 4.522344 3.370962 0.000000 26 H 3.623414 4.237408 3.706853 2.629864 4.974499 27 H 4.790151 3.379305 3.045964 2.370326 5.087352 28 H 6.483662 4.757603 3.358693 6.756502 6.365521 29 H 6.082293 5.456424 3.340050 7.222710 6.698735 30 H 5.801378 4.636547 2.251371 6.069929 6.340091 31 H 3.696169 4.669823 5.430057 2.547091 4.437752 32 H 2.189098 4.074942 4.942216 2.908601 3.180775 33 H 4.622382 7.729169 6.090912 8.167663 7.245650 34 H 2.504473 5.798620 4.987735 5.059365 5.311273 35 H 3.555962 6.189414 6.277965 4.641661 5.455076 26 27 28 29 30 26 H 0.000000 27 H 2.269568 0.000000 28 H 7.027435 5.815614 0.000000 29 H 6.939046 6.230843 1.764178 0.000000 30 H 5.759517 4.713674 1.783869 1.780193 0.000000 31 H 2.410093 3.950096 8.612189 8.641676 7.656320 32 H 3.058476 4.514975 7.936356 7.834561 7.175061 33 H 6.758460 8.092556 7.832877 6.427907 6.969398 34 H 3.437709 5.425016 8.036893 7.304989 6.896837 35 H 3.497519 5.633281 9.508040 9.102685 8.433846 31 32 33 34 35 31 H 0.000000 32 H 1.773783 0.000000 33 H 7.595063 6.416644 0.000000 34 H 3.745252 2.996077 4.028883 0.000000 35 H 2.374675 2.318165 6.246942 2.330497 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310093 0.006741 0.714136 2 6 0 0.198597 0.012056 0.463011 3 6 0 -1.781770 1.485328 0.777234 4 7 0 -2.029834 -0.754512 -0.278018 5 8 0 0.482756 0.680993 -0.765973 6 8 0 0.699425 -1.288757 0.338267 7 6 0 -1.304711 2.309825 -0.434795 8 8 0 -1.255565 2.143948 1.930208 9 6 0 -2.785447 -1.846599 0.058979 10 6 0 0.186575 2.075008 -0.763176 11 15 0 2.263032 -1.491864 -0.114812 12 8 0 -2.126201 1.896018 -1.525501 13 6 0 -3.415949 -2.583850 -1.110930 14 8 0 -2.953854 -2.202399 1.219566 15 6 0 1.165265 2.869996 0.109284 16 8 0 2.735720 -2.574460 0.982939 17 8 0 3.016854 -0.178386 0.407491 18 8 0 2.464999 -1.915664 -1.515569 19 8 0 2.483975 2.474065 -0.291138 20 1 0 -1.520040 -0.478996 1.672979 21 1 0 0.703544 0.522845 1.290903 22 1 0 -2.879042 1.501849 0.775803 23 1 0 -1.930023 -0.473229 -1.242953 24 1 0 -1.470052 3.372633 -0.202114 25 1 0 -1.598773 1.688737 2.715301 26 1 0 0.367583 2.381609 -1.801225 27 1 0 -1.841954 2.374701 -2.319723 28 1 0 -4.500153 -2.617727 -0.966576 29 1 0 -3.052554 -3.616105 -1.108077 30 1 0 -3.196260 -2.134057 -2.083766 31 1 0 1.009656 3.941684 -0.080047 32 1 0 0.998612 2.688901 1.175627 33 1 0 3.157756 -3.318251 0.523280 34 1 0 2.790900 0.647139 -0.087460 35 1 0 3.124480 2.923925 0.281572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3889802 0.3136856 0.2115170 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.9148266874 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66147318 A.U. after 9 cycles Convg = 0.8756D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000843851 RMS 0.000082471 Step number 26 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 4.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00446 0.00511 0.00661 0.00853 Eigenvalues --- 0.01076 0.01338 0.01375 0.01433 0.01607 Eigenvalues --- 0.01709 0.02680 0.03139 0.03295 0.03427 Eigenvalues --- 0.03558 0.04414 0.04837 0.04980 0.05127 Eigenvalues --- 0.05282 0.05500 0.05651 0.05849 0.05960 Eigenvalues --- 0.06241 0.06600 0.06766 0.07032 0.07323 Eigenvalues --- 0.07432 0.07443 0.08080 0.08507 0.10187 Eigenvalues --- 0.10599 0.11343 0.11975 0.13470 0.14393 Eigenvalues --- 0.14863 0.15474 0.15795 0.15890 0.16002 Eigenvalues --- 0.16012 0.16021 0.16055 0.16169 0.16343 Eigenvalues --- 0.16643 0.17043 0.17793 0.19278 0.20952 Eigenvalues --- 0.21406 0.22364 0.22829 0.23952 0.25141 Eigenvalues --- 0.25317 0.25510 0.25971 0.26478 0.27164 Eigenvalues --- 0.28206 0.29267 0.32425 0.34124 0.34232 Eigenvalues --- 0.34304 0.34426 0.34481 0.34515 0.34621 Eigenvalues --- 0.34668 0.34775 0.35390 0.37418 0.39160 Eigenvalues --- 0.40250 0.41311 0.42246 0.42421 0.45156 Eigenvalues --- 0.47671 0.51251 0.51369 0.51532 0.56648 Eigenvalues --- 0.62369 0.65232 0.75669 0.78148 0.82078 Eigenvalues --- 0.93344 0.98104 1.01666 1.116121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.466 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.30164 0.07641 -0.55385 0.06510 0.20321 DIIS coeff's: -0.08339 -0.02474 0.03880 -0.04601 0.01141 DIIS coeff's: 0.01421 -0.00279 Cosine: 0.660 > 0.500 Length: 1.543 GDIIS step was calculated using 12 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00524200 RMS(Int)= 0.00002055 Iteration 2 RMS(Cart)= 0.00002719 RMS(Int)= 0.00001492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89025 -0.00001 -0.00028 0.00005 -0.00023 2.89003 R2 2.93527 0.00003 0.00004 -0.00002 0.00002 2.93529 R3 2.72665 -0.00003 -0.00012 -0.00003 -0.00015 2.72650 R4 2.06957 0.00000 -0.00001 -0.00007 -0.00008 2.06949 R5 2.69816 -0.00018 0.00003 -0.00016 -0.00013 2.69803 R6 2.64461 -0.00005 0.00028 0.00000 0.00028 2.64489 R7 2.07120 -0.00002 0.00006 0.00002 0.00008 2.07127 R8 2.91312 0.00001 -0.00017 0.00007 -0.00010 2.91302 R9 2.69908 0.00005 0.00009 0.00007 0.00015 2.69924 R10 2.07378 -0.00000 -0.00004 -0.00002 -0.00005 2.07373 R11 2.58911 -0.00021 -0.00012 -0.00021 -0.00033 2.58878 R12 1.90870 -0.00001 -0.00007 0.00002 -0.00006 1.90864 R13 2.69311 0.00006 0.00040 0.00009 0.00048 2.69360 R14 3.10019 -0.00018 0.00066 -0.00021 0.00045 3.10064 R15 2.91955 -0.00008 -0.00001 -0.00023 -0.00024 2.91931 R16 2.69624 0.00003 -0.00004 -0.00011 -0.00015 2.69608 R17 2.07959 -0.00000 0.00005 -0.00006 -0.00002 2.07957 R18 1.83350 0.00001 0.00001 -0.00001 -0.00000 1.83350 R19 2.87199 -0.00001 0.00012 -0.00001 0.00011 2.87209 R20 2.31591 0.00010 0.00002 0.00008 0.00009 2.31601 R21 2.89753 0.00004 0.00003 -0.00014 -0.00011 2.89742 R22 2.07381 -0.00001 -0.00013 0.00005 -0.00008 2.07373 R23 3.04739 -0.00032 0.00088 -0.00025 0.00062 3.04801 R24 3.02726 0.00084 -0.00030 0.00010 -0.00020 3.02707 R25 2.79176 -0.00010 0.00011 -0.00004 0.00007 2.79182 R26 1.83286 -0.00000 -0.00004 0.00001 -0.00003 1.83283 R27 2.06792 -0.00003 -0.00011 -0.00005 -0.00016 2.06776 R28 2.06803 0.00002 0.00008 0.00005 0.00013 2.06816 R29 2.06749 0.00002 -0.00002 0.00002 0.00001 2.06750 R30 2.70970 -0.00005 0.00000 -0.00016 -0.00016 2.70954 R31 2.07747 -0.00001 0.00009 -0.00007 0.00002 2.07749 R32 2.06807 -0.00001 -0.00001 0.00008 0.00008 2.06814 R33 1.83471 -0.00007 0.00018 -0.00006 0.00012 1.83484 R34 1.86837 0.00014 0.00035 0.00002 0.00037 1.86874 R35 1.83276 0.00000 0.00008 -0.00010 -0.00001 1.83275 A1 1.87853 -0.00002 0.00014 -0.00014 0.00001 1.87855 A2 1.96165 0.00004 -0.00008 0.00014 0.00006 1.96171 A3 1.91176 -0.00000 -0.00027 0.00015 -0.00011 1.91165 A4 1.95917 -0.00004 0.00029 0.00011 0.00040 1.95956 A5 1.90543 0.00003 -0.00034 -0.00006 -0.00040 1.90502 A6 1.84668 0.00000 0.00022 -0.00020 0.00002 1.84670 A7 1.91694 0.00005 0.00013 0.00014 0.00028 1.91722 A8 1.94380 0.00009 -0.00007 0.00003 -0.00005 1.94376 A9 1.90927 -0.00002 -0.00028 0.00013 -0.00014 1.90912 A10 1.86245 -0.00012 -0.00036 0.00019 -0.00017 1.86227 A11 1.91786 -0.00001 0.00049 -0.00054 -0.00005 1.91782 A12 1.91308 0.00001 0.00009 0.00003 0.00013 1.91322 A13 1.96407 -0.00002 0.00010 -0.00011 0.00000 1.96407 A14 1.93892 0.00004 -0.00004 0.00014 0.00010 1.93902 A15 1.89432 -0.00002 0.00003 -0.00021 -0.00018 1.89414 A16 1.84839 -0.00002 -0.00020 -0.00005 -0.00025 1.84813 A17 1.87586 0.00002 0.00004 0.00024 0.00028 1.87614 A18 1.94173 -0.00001 0.00007 -0.00000 0.00007 1.94179 A19 2.12528 0.00003 -0.00012 0.00014 -0.00009 2.12519 A20 2.04957 -0.00003 0.00014 0.00009 0.00011 2.04968 A21 2.10768 -0.00000 0.00042 0.00001 0.00031 2.10798 A22 1.99899 -0.00001 0.00052 -0.00007 0.00046 1.99944 A23 2.07234 -0.00021 -0.00022 0.00018 -0.00004 2.07230 A24 1.96550 -0.00002 0.00012 0.00013 0.00026 1.96576 A25 1.84184 -0.00001 0.00030 -0.00007 0.00023 1.84208 A26 1.87948 0.00001 -0.00024 0.00015 -0.00009 1.87939 A27 1.92751 0.00002 0.00022 -0.00034 -0.00011 1.92740 A28 1.91426 -0.00000 -0.00044 0.00006 -0.00039 1.91388 A29 1.93395 0.00001 0.00005 0.00008 0.00012 1.93408 A30 1.88234 0.00004 -0.00015 0.00006 -0.00008 1.88225 A31 2.01100 0.00001 -0.00005 0.00005 -0.00001 2.01099 A32 2.14139 0.00001 -0.00009 -0.00002 -0.00011 2.14128 A33 2.13075 -0.00002 0.00016 -0.00002 0.00014 2.13089 A34 1.92804 0.00002 0.00070 -0.00007 0.00064 1.92868 A35 1.95586 -0.00001 -0.00084 -0.00032 -0.00117 1.95470 A36 1.81023 -0.00003 -0.00021 0.00005 -0.00016 1.81007 A37 2.00024 -0.00001 0.00033 -0.00003 0.00030 2.00054 A38 1.89420 0.00001 -0.00026 0.00012 -0.00014 1.89406 A39 1.86303 0.00001 0.00023 0.00029 0.00051 1.86354 A40 1.74618 0.00003 0.00006 0.00011 0.00018 1.74636 A41 1.83065 0.00002 0.00016 0.00045 0.00062 1.83127 A42 2.01271 -0.00007 -0.00023 -0.00042 -0.00065 2.01207 A43 1.76253 -0.00011 -0.00043 -0.00007 -0.00050 1.76203 A44 1.99631 0.00012 -0.00017 0.00017 -0.00001 1.99630 A45 2.07147 0.00000 0.00052 -0.00015 0.00037 2.07185 A46 1.89031 -0.00002 0.00021 -0.00032 -0.00011 1.89020 A47 1.90129 -0.00004 0.00016 -0.00014 0.00002 1.90131 A48 1.89421 0.00003 -0.00014 0.00012 -0.00002 1.89419 A49 1.98422 0.00001 -0.00020 0.00008 -0.00012 1.98410 A50 1.87492 0.00000 0.00013 -0.00000 0.00013 1.87505 A51 1.90601 0.00001 0.00030 0.00012 0.00043 1.90644 A52 1.90015 -0.00003 -0.00024 -0.00019 -0.00042 1.89973 A53 1.85975 0.00005 -0.00015 -0.00021 -0.00036 1.85939 A54 1.89346 0.00005 0.00033 0.00018 0.00051 1.89396 A55 1.95135 -0.00005 -0.00019 -0.00026 -0.00045 1.95090 A56 1.92971 -0.00001 -0.00001 0.00017 0.00016 1.92987 A57 1.94599 -0.00003 0.00005 0.00009 0.00014 1.94614 A58 1.88343 -0.00000 -0.00002 0.00003 0.00001 1.88344 A59 1.89593 0.00006 -0.00059 0.00041 -0.00019 1.89574 A60 1.99747 -0.00005 0.00040 -0.00032 0.00008 1.99755 A61 1.89060 -0.00000 0.00015 -0.00006 0.00010 1.89069 D1 -1.04062 -0.00000 -0.00005 -0.00012 -0.00017 -1.04079 D2 -3.09999 0.00006 0.00036 -0.00046 -0.00010 -3.10010 D3 1.06571 0.00001 0.00047 -0.00061 -0.00014 1.06556 D4 1.12544 -0.00005 0.00037 0.00001 0.00038 1.12582 D5 -0.93394 0.00002 0.00078 -0.00033 0.00045 -0.93349 D6 -3.05142 -0.00003 0.00089 -0.00048 0.00041 -3.05101 D7 -3.11029 -0.00002 0.00042 -0.00005 0.00037 -3.10992 D8 1.11352 0.00004 0.00083 -0.00039 0.00044 1.11396 D9 -1.00396 -0.00001 0.00094 -0.00055 0.00039 -1.00356 D10 0.89256 -0.00001 0.00042 0.00002 0.00044 0.89301 D11 -1.17663 0.00000 0.00063 0.00006 0.00070 -1.17593 D12 2.96639 -0.00000 0.00056 0.00012 0.00067 2.96707 D13 -1.27500 -0.00001 0.00023 -0.00013 0.00010 -1.27490 D14 2.93899 -0.00000 0.00044 -0.00009 0.00035 2.93935 D15 0.79883 -0.00001 0.00036 -0.00004 0.00033 0.79916 D16 2.96629 -0.00001 -0.00001 0.00010 0.00009 2.96639 D17 0.89710 -0.00000 0.00021 0.00014 0.00034 0.89745 D18 -1.24306 -0.00001 0.00013 0.00019 0.00032 -1.24274 D19 2.08495 0.00008 0.00727 0.00642 0.01369 2.09864 D20 -1.01809 -0.00001 0.00282 -0.00041 0.00241 -1.01568 D21 -2.07758 0.00005 0.00761 0.00643 0.01404 -2.06354 D22 1.10256 -0.00004 0.00316 -0.00041 0.00276 1.10532 D23 -0.00085 0.00006 0.00750 0.00629 0.01378 0.01293 D24 -3.10389 -0.00003 0.00305 -0.00055 0.00250 -3.10139 D25 1.15864 -0.00003 -0.00130 0.00003 -0.00127 1.15737 D26 -3.01536 0.00003 -0.00153 0.00026 -0.00127 -3.01663 D27 -0.94248 -0.00004 -0.00135 0.00012 -0.00124 -0.94372 D28 3.01364 0.00008 -0.00059 0.00243 0.00185 3.01548 D29 0.92170 0.00005 -0.00048 0.00213 0.00164 0.92334 D30 -1.15429 0.00012 -0.00092 0.00264 0.00173 -1.15257 D31 -0.80041 -0.00003 0.00055 -0.00018 0.00037 -0.80004 D32 1.30368 -0.00003 0.00110 -0.00056 0.00053 1.30422 D33 -2.91307 -0.00002 0.00119 -0.00043 0.00075 -2.91232 D34 1.32116 -0.00000 0.00043 -0.00011 0.00032 1.32148 D35 -2.85794 0.00000 0.00098 -0.00049 0.00049 -2.85745 D36 -0.79151 0.00001 0.00107 -0.00036 0.00071 -0.79080 D37 -2.88500 -0.00002 0.00042 -0.00001 0.00041 -2.88459 D38 -0.78091 -0.00001 0.00097 -0.00039 0.00057 -0.78034 D39 1.28552 -0.00000 0.00106 -0.00027 0.00079 1.28631 D40 -1.08249 0.00001 -0.00135 0.00066 -0.00069 -1.08317 D41 3.06304 0.00002 -0.00133 0.00075 -0.00058 3.06246 D42 1.03003 0.00002 -0.00130 0.00049 -0.00081 1.02923 D43 -3.08390 -0.00002 -0.00038 -0.00191 -0.00231 -3.08621 D44 0.06772 -0.00007 -0.00175 -0.00351 -0.00526 0.06246 D45 0.01787 0.00008 0.00419 0.00515 0.00934 0.02722 D46 -3.11369 0.00003 0.00282 0.00356 0.00638 -3.10731 D47 -1.01587 0.00002 0.00197 0.00008 0.00204 -1.01383 D48 1.23754 0.00002 0.00231 -0.00027 0.00203 1.23957 D49 -3.04259 0.00001 0.00207 -0.00006 0.00201 -3.04059 D50 2.31420 -0.00009 -0.00209 -0.00185 -0.00394 2.31025 D51 0.49344 0.00002 -0.00170 -0.00193 -0.00363 0.48982 D52 -1.81868 0.00005 -0.00238 -0.00179 -0.00417 -1.82285 D53 0.81719 0.00002 -0.00162 0.00009 -0.00153 0.81565 D54 -1.41208 0.00001 -0.00133 0.00061 -0.00073 -1.41281 D55 2.79087 -0.00000 -0.00164 0.00018 -0.00147 2.78940 D56 -1.23697 0.00002 -0.00223 0.00032 -0.00192 -1.23889 D57 2.81694 0.00002 -0.00194 0.00084 -0.00111 2.81583 D58 0.73671 0.00001 -0.00226 0.00040 -0.00185 0.73486 D59 2.90986 0.00001 -0.00214 0.00040 -0.00174 2.90812 D60 0.68059 0.00000 -0.00185 0.00092 -0.00094 0.67965 D61 -1.39964 -0.00001 -0.00217 0.00049 -0.00168 -1.40132 D62 -3.11410 0.00002 -0.00687 -0.00196 -0.00883 -3.12292 D63 -0.98532 -0.00000 -0.00641 -0.00203 -0.00844 -0.99375 D64 1.13944 0.00001 -0.00678 -0.00213 -0.00892 1.13053 D65 -2.14565 -0.00007 -0.00514 -0.00595 -0.01109 -2.15674 D66 2.10122 -0.00007 -0.00531 -0.00594 -0.01124 2.08997 D67 -0.01590 -0.00007 -0.00477 -0.00584 -0.01061 -0.02651 D68 0.98598 -0.00003 -0.00379 -0.00437 -0.00816 0.97782 D69 -1.05034 -0.00003 -0.00395 -0.00435 -0.00831 -1.05864 D70 3.11573 -0.00003 -0.00342 -0.00426 -0.00767 3.10806 D71 0.87592 -0.00006 -0.00024 0.00024 0.00000 0.87593 D72 2.95397 -0.00002 -0.00015 0.00042 0.00026 2.95423 D73 -1.25429 -0.00002 -0.00009 0.00042 0.00033 -1.25395 D74 3.09099 -0.00004 0.00028 -0.00016 0.00012 3.09111 D75 -1.11415 0.00000 0.00036 0.00002 0.00038 -1.11377 D76 0.96078 -0.00000 0.00043 0.00002 0.00045 0.96123 D77 -1.09458 -0.00002 0.00031 0.00018 0.00049 -1.09410 D78 0.98346 0.00002 0.00039 0.00035 0.00075 0.98421 D79 3.05840 0.00001 0.00046 0.00036 0.00081 3.05921 D80 2.24729 -0.00001 0.00078 0.00007 0.00086 2.24815 D81 -2.16018 -0.00001 0.00087 0.00056 0.00143 -2.15876 D82 0.08553 -0.00002 0.00110 0.00042 0.00153 0.08705 D83 -1.23577 0.00010 0.00295 0.00248 0.00543 -1.23035 D84 -3.04433 0.00009 0.00298 0.00226 0.00524 -3.03909 D85 1.04251 0.00002 0.00323 0.00219 0.00541 1.04792 D86 -3.08430 0.00005 0.00098 0.00079 0.00177 -3.08254 D87 1.14463 -0.00003 0.00068 0.00061 0.00128 1.14591 D88 -0.95071 -0.00000 0.00068 0.00039 0.00107 -0.94965 Item Value Threshold Converged? Maximum Force 0.000844 0.002500 YES RMS Force 0.000082 0.001667 YES Maximum Displacement 0.030790 0.010000 NO RMS Displacement 0.005242 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529337 0.000000 3 C 1.553288 2.488116 0.000000 4 N 1.442803 2.470238 2.488643 0.000000 5 O 2.420751 1.427736 2.856240 2.934974 0.000000 6 O 2.420263 1.399615 3.747662 2.848241 2.268442 7 C 2.573730 2.889086 1.541504 3.153125 2.441499 8 O 2.459719 2.968211 1.428375 3.725478 3.525531 9 C 2.457515 3.543904 3.547418 1.369924 4.217874 10 C 2.949636 2.400395 2.568137 3.626684 1.425390 11 P 3.962647 2.618996 5.101314 4.359627 2.884420 12 O 3.042098 3.593700 2.364399 2.932073 2.978146 13 C 3.804689 4.724635 4.770234 2.441523 5.101693 14 O 2.799017 3.933327 3.885622 2.278624 4.911611 15 C 3.833586 3.038204 3.324705 4.847476 2.453504 16 O 4.805831 3.659399 6.075698 5.255648 4.328294 17 O 4.341624 2.825156 5.091757 5.125465 2.920768 18 O 4.788907 3.574796 5.906731 4.806455 3.355282 19 O 4.636272 3.443145 4.507669 5.549049 2.726953 20 H 1.095129 2.158222 2.174405 2.035155 3.362255 21 H 2.157075 1.096070 2.713957 3.400489 2.074667 22 H 2.167973 3.433386 1.097370 2.631482 3.788972 23 H 2.108262 2.769759 2.819188 1.010009 2.716548 24 H 3.491883 3.810287 2.148884 4.166045 3.373046 25 H 2.630458 3.333789 1.957300 3.888341 4.179360 26 H 3.844011 3.281904 3.474098 4.229981 1.994332 27 H 3.888513 4.187655 3.222781 3.745837 3.276647 28 H 4.461902 5.576651 5.219403 3.173472 5.984911 29 H 4.410946 5.120891 5.579522 3.146139 5.578026 30 H 3.996207 4.759901 4.822447 2.554241 4.821248 31 H 4.637081 4.049651 3.816759 5.598028 3.373264 32 H 3.569448 2.883100 3.056598 4.810805 2.838862 33 H 5.572805 4.455385 6.894437 5.843954 4.982401 34 H 4.224172 2.722195 4.725060 5.020980 2.402344 35 H 5.325377 4.131236 5.137098 6.356022 3.618044 6 7 8 9 10 6 O 0.000000 7 C 4.191237 0.000000 8 O 4.258962 2.371120 0.000000 9 C 3.550712 4.435406 4.660810 0.000000 10 C 3.576969 1.544834 3.056067 4.988887 0.000000 11 P 1.640788 5.224580 5.456623 5.076539 4.179338 12 O 4.648767 1.426707 3.572198 4.112266 2.441479 13 C 4.559721 5.369272 6.018870 1.519845 5.900117 14 O 3.882988 5.074007 4.712071 1.225577 5.664540 15 C 4.191499 2.590575 3.116060 6.153821 1.533248 16 O 2.493636 6.495134 6.248952 5.659426 5.582767 17 O 2.571358 5.056832 5.094506 6.056908 3.802301 18 O 2.635408 5.769090 6.497434 5.495644 4.660875 19 O 4.212007 3.794648 4.363027 6.826615 2.378667 20 H 2.713539 3.502103 2.648678 2.464847 3.920544 21 H 2.047065 3.194611 2.621312 4.397688 2.627016 22 H 4.558910 2.144183 2.093090 3.415510 3.477857 23 H 3.172803 2.966321 4.169377 2.076749 3.347001 24 H 5.169753 1.100464 2.469640 5.382946 2.177448 25 H 4.449618 3.223963 0.970246 4.573646 3.929210 26 H 4.261345 2.160504 4.076264 5.592065 1.097370 27 H 5.197800 1.960912 4.295411 4.935661 2.577693 28 H 5.532288 5.895137 6.447148 2.141639 6.636846 29 H 4.652261 6.210727 6.750728 2.136555 6.556925 30 H 4.671936 5.101072 6.176479 2.200596 5.560028 31 H 5.256890 2.854406 3.522957 6.922347 2.151753 32 H 4.075643 2.835915 2.439985 6.012048 2.189461 33 H 3.194050 7.247142 7.159348 6.157068 6.291765 34 H 2.879914 4.430686 4.759046 6.115182 3.043439 35 H 4.860087 4.528468 4.745486 7.601156 3.231272 11 12 13 14 15 11 P 0.000000 12 O 5.723921 0.000000 13 C 5.880318 4.676503 0.000000 14 O 5.449384 4.993998 2.406477 0.000000 15 C 4.503641 3.801666 7.227685 6.628934 0.000000 16 O 1.612938 7.066985 6.512753 5.727742 5.731853 17 O 1.601855 5.873273 7.042670 6.370709 3.577991 18 O 1.477369 5.973135 5.946630 6.095112 5.221104 19 O 3.975890 4.806620 7.817418 7.334599 1.433827 20 H 4.304854 4.029931 3.971416 2.286953 4.569398 21 H 2.909417 4.222692 5.694732 4.567412 2.669475 22 H 6.016769 2.453398 4.524692 3.715846 4.321958 23 H 4.459477 2.397199 2.584826 3.178299 4.752444 24 H 6.132933 2.088617 6.327587 5.932179 2.700334 25 H 5.747354 4.278410 6.012725 4.374506 3.979571 26 H 4.632160 2.554424 6.280405 6.415481 2.127480 27 H 6.064622 0.969892 5.341826 5.887887 3.898603 28 H 6.921192 5.128242 1.094210 2.707241 7.962398 29 H 5.820810 5.600467 1.094424 2.728177 7.832433 30 H 5.850479 4.203768 1.094071 3.312938 6.992327 31 H 5.576790 4.013301 7.951881 7.424584 1.099361 32 H 4.553084 4.205698 7.247852 6.289312 1.094415 33 H 2.131733 7.704684 6.831156 6.275271 6.513242 34 H 2.203447 5.270760 7.076776 6.552800 2.757798 35 H 4.514195 5.646711 8.665912 8.011184 1.967502 16 17 18 19 20 16 O 0.000000 17 O 2.479857 0.000000 18 O 2.598352 2.649919 0.000000 19 O 5.211867 2.793408 4.558987 0.000000 20 H 4.791961 4.719695 5.302476 5.349524 0.000000 21 H 3.714495 2.573611 4.115133 3.080773 2.468122 22 H 6.940196 6.141187 6.747238 5.554208 2.563650 23 H 5.580024 5.221653 4.634585 5.390519 2.944517 24 H 7.378266 5.753122 6.725219 4.055155 4.283617 25 H 6.318172 5.487146 6.886348 5.132134 2.406825 26 H 6.159138 4.295607 4.795388 2.601250 4.879613 27 H 7.515804 6.135116 6.146458 4.781443 4.920771 28 H 7.508521 8.030630 7.035933 8.672987 4.521268 29 H 6.256138 7.146307 5.800547 8.273420 4.460292 30 H 6.705890 6.982095 5.708062 7.533643 4.434041 31 H 6.822643 4.607750 6.207225 2.091003 5.387329 32 H 5.542321 3.587201 5.532145 2.098596 4.078355 33 H 0.970954 3.144271 2.570070 5.886951 5.590623 34 H 3.394990 0.988893 2.954191 1.862193 4.787757 35 H 5.552821 3.103695 5.203897 0.969848 5.923553 21 22 23 24 25 21 H 0.000000 22 H 3.749051 0.000000 23 H 3.787266 2.981796 0.000000 24 H 3.882164 2.538415 4.012757 0.000000 25 H 2.947170 2.331220 4.523672 3.370219 0.000000 26 H 3.624449 4.237030 3.705424 2.629994 4.974684 27 H 4.794613 3.377872 3.053444 2.367026 5.086425 28 H 6.488072 4.752048 3.362723 6.753229 6.363287 29 H 6.083906 5.447669 3.336236 7.217681 6.693352 30 H 5.804830 4.630549 2.251667 6.066686 6.337419 31 H 3.697322 4.670847 5.430755 2.546993 4.438853 32 H 2.189460 4.075863 4.942203 2.907991 3.182306 33 H 4.620179 7.729135 6.092149 8.167497 7.242797 34 H 2.501949 5.795120 4.983595 5.055599 5.307825 35 H 3.556522 6.189825 6.276089 4.641394 5.456329 26 27 28 29 30 26 H 0.000000 27 H 2.272985 0.000000 28 H 7.027748 5.816272 0.000000 29 H 6.937921 6.231914 1.764246 0.000000 30 H 5.759430 4.715605 1.784071 1.779983 0.000000 31 H 2.411215 3.949808 8.612731 8.641064 7.656764 32 H 3.058531 4.515818 7.938070 7.834259 7.176102 33 H 6.760677 8.103581 7.850488 6.445720 6.986232 34 H 3.436371 5.428579 8.041840 7.309296 6.901488 35 H 3.497756 5.635482 9.511105 9.104540 8.436319 31 32 33 34 35 31 H 0.000000 32 H 1.773829 0.000000 33 H 7.594155 6.413361 0.000000 34 H 3.742707 2.991528 4.029079 0.000000 35 H 2.375275 2.317957 6.242892 2.327613 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308082 0.003052 0.712922 2 6 0 0.200537 0.009976 0.462140 3 6 0 -1.781043 1.481157 0.777876 4 7 0 -2.026933 -0.758045 -0.279884 5 8 0 0.484742 0.680480 -0.765899 6 8 0 0.702510 -1.290413 0.335912 7 6 0 -1.304981 2.307484 -0.433232 8 8 0 -1.254933 2.139117 1.931373 9 6 0 -2.794168 -1.841454 0.058151 10 6 0 0.186158 2.074243 -0.762805 11 15 0 2.267355 -1.491612 -0.114605 12 8 0 -2.126618 1.895014 -1.524228 13 6 0 -3.424941 -2.578672 -1.111706 14 8 0 -2.969625 -2.191768 1.219415 15 6 0 1.165073 2.869312 0.109227 16 8 0 2.740745 -2.571527 0.985965 17 8 0 3.018982 -0.176466 0.406344 18 8 0 2.471139 -1.917972 -1.514358 19 8 0 2.483406 2.474387 -0.293131 20 1 0 -1.517648 -0.483639 1.671317 21 1 0 0.704744 0.520273 1.290839 22 1 0 -2.878306 1.496508 0.776929 23 1 0 -1.925598 -0.477342 -1.244797 24 1 0 -1.470515 3.369880 -0.198854 25 1 0 -1.597920 1.683109 2.716098 26 1 0 0.365828 2.381010 -1.800993 27 1 0 -1.848040 2.380979 -2.316013 28 1 0 -4.509097 -2.611950 -0.967506 29 1 0 -3.061937 -3.611137 -1.108635 30 1 0 -3.204430 -2.129408 -2.084603 31 1 0 1.008669 3.941159 -0.078596 32 1 0 0.999468 2.686738 1.175523 33 1 0 3.165481 -3.314963 0.528084 34 1 0 2.789008 0.649020 -0.087209 35 1 0 3.124409 2.922867 0.280092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3896194 0.3128033 0.2113043 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.6051590316 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66147933 A.U. after 9 cycles Convg = 0.7559D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000869375 RMS 0.000088814 Step number 27 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 4.18D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00104 0.00371 0.00494 0.00664 0.00794 Eigenvalues --- 0.01079 0.01332 0.01352 0.01419 0.01699 Eigenvalues --- 0.01734 0.02709 0.03211 0.03259 0.03397 Eigenvalues --- 0.03603 0.04400 0.04851 0.04994 0.05170 Eigenvalues --- 0.05250 0.05535 0.05694 0.05849 0.05983 Eigenvalues --- 0.06293 0.06582 0.06898 0.07017 0.07328 Eigenvalues --- 0.07434 0.07518 0.08081 0.08527 0.10194 Eigenvalues --- 0.10623 0.11378 0.11899 0.13459 0.14431 Eigenvalues --- 0.14884 0.15558 0.15773 0.15896 0.16001 Eigenvalues --- 0.16013 0.16057 0.16088 0.16217 0.16370 Eigenvalues --- 0.16663 0.17009 0.17782 0.19261 0.21205 Eigenvalues --- 0.21562 0.22459 0.22907 0.23760 0.25188 Eigenvalues --- 0.25373 0.25445 0.26059 0.26492 0.27161 Eigenvalues --- 0.28276 0.29363 0.33330 0.34140 0.34265 Eigenvalues --- 0.34400 0.34479 0.34487 0.34518 0.34621 Eigenvalues --- 0.34658 0.34895 0.35441 0.37125 0.39189 Eigenvalues --- 0.40381 0.41677 0.41967 0.42518 0.45210 Eigenvalues --- 0.48449 0.51254 0.51373 0.51560 0.56561 Eigenvalues --- 0.62442 0.64885 0.75684 0.78330 0.83409 Eigenvalues --- 0.93338 0.98464 1.02597 1.072371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.155 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.04168 -0.47488 -0.60521 -0.29237 0.20442 DIIS coeff's: 0.25304 -0.03618 -0.15456 0.05417 0.02020 DIIS coeff's: -0.01114 0.01138 -0.01070 0.00015 Cosine: 0.813 > 0.500 Length: 1.351 GDIIS step was calculated using 14 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00971099 RMS(Int)= 0.00004511 Iteration 2 RMS(Cart)= 0.00009956 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89003 -0.00003 -0.00034 -0.00010 -0.00043 2.88960 R2 2.93529 0.00001 0.00018 -0.00002 0.00017 2.93546 R3 2.72650 0.00001 -0.00025 0.00012 -0.00013 2.72637 R4 2.06949 0.00002 -0.00003 -0.00002 -0.00006 2.06944 R5 2.69803 -0.00017 -0.00034 -0.00019 -0.00054 2.69749 R6 2.64489 -0.00011 0.00035 0.00007 0.00041 2.64530 R7 2.07127 -0.00004 0.00012 -0.00004 0.00008 2.07135 R8 2.91302 -0.00000 -0.00011 0.00004 -0.00008 2.91295 R9 2.69924 0.00002 0.00018 -0.00001 0.00018 2.69942 R10 2.07373 0.00000 -0.00002 -0.00004 -0.00007 2.07366 R11 2.58878 -0.00013 -0.00048 -0.00022 -0.00070 2.58808 R12 1.90864 0.00001 -0.00012 0.00008 -0.00004 1.90860 R13 2.69360 0.00002 0.00076 0.00002 0.00077 2.69436 R14 3.10064 -0.00025 0.00045 -0.00027 0.00018 3.10082 R15 2.91931 -0.00001 -0.00045 0.00015 -0.00031 2.91900 R16 2.69608 0.00008 -0.00012 0.00019 0.00007 2.69615 R17 2.07957 0.00000 -0.00006 0.00003 -0.00003 2.07955 R18 1.83350 0.00002 -0.00001 0.00005 0.00004 1.83353 R19 2.87209 -0.00004 0.00011 -0.00007 0.00004 2.87213 R20 2.31601 0.00010 0.00013 0.00014 0.00027 2.31627 R21 2.89742 0.00011 -0.00007 0.00036 0.00029 2.89771 R22 2.07373 -0.00001 -0.00008 -0.00005 -0.00014 2.07359 R23 3.04801 -0.00047 0.00064 -0.00013 0.00051 3.04852 R24 3.02707 0.00087 0.00003 0.00059 0.00062 3.02769 R25 2.79182 -0.00016 0.00009 -0.00014 -0.00005 2.79177 R26 1.83283 0.00001 -0.00004 0.00001 -0.00002 1.83281 R27 2.06776 -0.00001 -0.00020 -0.00005 -0.00025 2.06750 R28 2.06816 0.00001 0.00014 0.00007 0.00022 2.06838 R29 2.06750 0.00002 0.00002 0.00001 0.00003 2.06753 R30 2.70954 -0.00002 -0.00022 -0.00008 -0.00030 2.70924 R31 2.07749 -0.00002 0.00001 -0.00001 0.00000 2.07749 R32 2.06814 -0.00002 -0.00004 0.00010 0.00006 2.06820 R33 1.83484 -0.00013 0.00009 -0.00008 0.00001 1.83485 R34 1.86874 0.00006 0.00050 -0.00012 0.00038 1.86912 R35 1.83275 0.00002 0.00006 -0.00004 0.00002 1.83276 A1 1.87855 0.00001 0.00035 -0.00008 0.00027 1.87881 A2 1.96171 -0.00001 -0.00002 -0.00043 -0.00045 1.96126 A3 1.91165 0.00001 -0.00013 0.00018 0.00005 1.91169 A4 1.95956 -0.00005 -0.00007 0.00030 0.00022 1.95979 A5 1.90502 0.00001 -0.00049 -0.00003 -0.00053 1.90450 A6 1.84670 0.00002 0.00034 0.00008 0.00042 1.84712 A7 1.91722 0.00006 0.00070 -0.00002 0.00067 1.91789 A8 1.94376 0.00002 -0.00054 -0.00006 -0.00060 1.94316 A9 1.90912 -0.00001 -0.00017 0.00006 -0.00011 1.90902 A10 1.86227 -0.00007 -0.00030 -0.00002 -0.00032 1.86195 A11 1.91782 -0.00002 0.00001 0.00006 0.00007 1.91789 A12 1.91322 0.00002 0.00031 -0.00002 0.00028 1.91350 A13 1.96407 -0.00004 -0.00009 -0.00020 -0.00029 1.96378 A14 1.93902 0.00003 0.00032 -0.00003 0.00030 1.93931 A15 1.89414 0.00000 -0.00021 -0.00001 -0.00021 1.89392 A16 1.84813 0.00002 -0.00045 0.00054 0.00009 1.84822 A17 1.87614 0.00000 0.00046 -0.00014 0.00032 1.87646 A18 1.94179 -0.00002 -0.00003 -0.00017 -0.00020 1.94160 A19 2.12519 0.00006 0.00020 -0.00017 -0.00003 2.12517 A20 2.04968 -0.00001 -0.00025 0.00046 0.00016 2.04984 A21 2.10798 -0.00005 0.00033 -0.00009 0.00019 2.10817 A22 1.99944 -0.00002 0.00046 -0.00008 0.00036 1.99981 A23 2.07230 0.00008 0.00018 0.00043 0.00061 2.07291 A24 1.96576 -0.00003 0.00002 0.00013 0.00013 1.96589 A25 1.84208 -0.00002 0.00040 -0.00015 0.00025 1.84233 A26 1.87939 -0.00000 -0.00014 -0.00002 -0.00016 1.87923 A27 1.92740 0.00004 0.00014 -0.00008 0.00006 1.92746 A28 1.91388 -0.00000 -0.00029 -0.00013 -0.00042 1.91346 A29 1.93408 0.00001 -0.00011 0.00027 0.00016 1.93423 A30 1.88225 0.00005 -0.00014 0.00008 -0.00006 1.88219 A31 2.01099 0.00002 0.00001 0.00007 0.00008 2.01107 A32 2.14128 0.00003 -0.00010 0.00008 -0.00003 2.14125 A33 2.13089 -0.00005 0.00011 -0.00014 -0.00003 2.13086 A34 1.92868 0.00001 0.00075 -0.00017 0.00057 1.92925 A35 1.95470 0.00014 -0.00108 0.00053 -0.00054 1.95416 A36 1.81007 -0.00007 -0.00025 -0.00031 -0.00056 1.80950 A37 2.00054 -0.00014 0.00001 0.00007 0.00009 2.00063 A38 1.89406 0.00005 -0.00001 -0.00025 -0.00026 1.89380 A39 1.86354 0.00002 0.00056 0.00008 0.00063 1.86418 A40 1.74636 -0.00002 0.00037 0.00020 0.00058 1.74693 A41 1.83127 0.00006 0.00114 -0.00056 0.00058 1.83184 A42 2.01207 -0.00003 -0.00092 0.00002 -0.00090 2.01116 A43 1.76203 -0.00002 -0.00067 0.00010 -0.00057 1.76147 A44 1.99630 0.00009 0.00037 -0.00001 0.00037 1.99667 A45 2.07185 -0.00008 -0.00015 0.00023 0.00008 2.07193 A46 1.89020 0.00000 -0.00001 -0.00004 -0.00005 1.89015 A47 1.90131 -0.00002 0.00020 -0.00023 -0.00003 1.90128 A48 1.89419 0.00002 -0.00019 0.00024 0.00005 1.89424 A49 1.98410 0.00002 -0.00016 0.00005 -0.00011 1.98399 A50 1.87505 -0.00000 0.00020 -0.00003 0.00017 1.87522 A51 1.90644 -0.00000 0.00053 0.00011 0.00064 1.90708 A52 1.89973 -0.00002 -0.00057 -0.00014 -0.00070 1.89902 A53 1.85939 0.00019 -0.00015 0.00074 0.00059 1.85998 A54 1.89396 -0.00000 0.00124 -0.00087 0.00037 1.89433 A55 1.95090 -0.00004 -0.00093 0.00028 -0.00065 1.95025 A56 1.92987 -0.00005 0.00032 -0.00043 -0.00012 1.92975 A57 1.94614 -0.00010 -0.00040 0.00050 0.00010 1.94624 A58 1.88344 0.00001 -0.00002 -0.00026 -0.00028 1.88317 A59 1.89574 0.00007 0.00003 0.00028 0.00031 1.89605 A60 1.99755 -0.00003 -0.00042 0.00006 -0.00036 1.99718 A61 1.89069 -0.00001 -0.00009 0.00022 0.00013 1.89082 D1 -1.04079 0.00001 0.00077 -0.00042 0.00035 -1.04044 D2 -3.10010 0.00005 0.00103 -0.00035 0.00068 -3.09942 D3 1.06556 0.00002 0.00112 -0.00032 0.00079 1.06636 D4 1.12582 -0.00004 0.00091 -0.00039 0.00052 1.12634 D5 -0.93349 -0.00001 0.00117 -0.00031 0.00086 -0.93263 D6 -3.05101 -0.00004 0.00126 -0.00029 0.00097 -3.05005 D7 -3.10992 -0.00002 0.00124 -0.00044 0.00080 -3.10912 D8 1.11396 0.00002 0.00150 -0.00037 0.00113 1.11509 D9 -1.00356 -0.00001 0.00159 -0.00034 0.00124 -1.00232 D10 0.89301 -0.00002 0.00012 0.00017 0.00029 0.89330 D11 -1.17593 -0.00003 0.00054 -0.00037 0.00017 -1.17576 D12 2.96707 -0.00003 0.00050 -0.00013 0.00037 2.96744 D13 -1.27490 0.00002 -0.00005 0.00057 0.00052 -1.27438 D14 2.93935 0.00000 0.00036 0.00004 0.00040 2.93975 D15 0.79916 0.00000 0.00033 0.00027 0.00060 0.79976 D16 2.96639 0.00001 -0.00011 0.00032 0.00021 2.96660 D17 0.89745 -0.00001 0.00031 -0.00022 0.00009 0.89753 D18 -1.24274 -0.00000 0.00027 0.00002 0.00029 -1.24246 D19 2.09864 0.00007 0.01793 0.00864 0.02657 2.12521 D20 -1.01568 -0.00001 0.00158 0.00059 0.00217 -1.01352 D21 -2.06354 0.00004 0.01831 0.00844 0.02675 -2.03679 D22 1.10532 -0.00004 0.00196 0.00039 0.00235 1.10767 D23 0.01293 0.00005 0.01788 0.00862 0.02650 0.03943 D24 -3.10139 -0.00003 0.00154 0.00056 0.00210 -3.09930 D25 1.15737 -0.00003 -0.00221 0.00036 -0.00186 1.15551 D26 -3.01663 -0.00002 -0.00265 0.00026 -0.00239 -3.01902 D27 -0.94372 -0.00004 -0.00245 0.00026 -0.00220 -0.94592 D28 3.01548 0.00004 0.00243 0.00190 0.00433 3.01981 D29 0.92334 0.00001 0.00207 0.00197 0.00405 0.92739 D30 -1.15257 0.00006 0.00208 0.00192 0.00400 -1.14857 D31 -0.80004 -0.00004 -0.00019 -0.00006 -0.00024 -0.80028 D32 1.30422 -0.00003 0.00025 -0.00018 0.00007 1.30429 D33 -2.91232 -0.00002 0.00026 0.00004 0.00030 -2.91201 D34 1.32148 -0.00002 -0.00014 0.00015 0.00001 1.32149 D35 -2.85745 -0.00000 0.00030 0.00003 0.00033 -2.85713 D36 -0.79080 -0.00000 0.00031 0.00025 0.00056 -0.79024 D37 -2.88459 -0.00003 -0.00017 0.00016 -0.00001 -2.88461 D38 -0.78034 -0.00001 0.00027 0.00004 0.00030 -0.78004 D39 1.28631 -0.00001 0.00027 0.00026 0.00053 1.28685 D40 -1.08317 0.00001 -0.00041 0.00059 0.00017 -1.08300 D41 3.06246 0.00003 -0.00020 0.00050 0.00030 3.06275 D42 1.02923 0.00002 -0.00047 0.00044 -0.00003 1.02920 D43 -3.08621 -0.00004 -0.00487 -0.00225 -0.00712 -3.09333 D44 0.06246 -0.00005 -0.00721 -0.00391 -0.01113 0.05133 D45 0.02722 0.00004 0.01201 0.00608 0.01809 0.04530 D46 -3.10731 0.00004 0.00967 0.00441 0.01408 -3.09323 D47 -1.01383 -0.00002 0.00190 -0.00003 0.00187 -1.01195 D48 1.23957 -0.00009 0.00168 0.00035 0.00203 1.24160 D49 -3.04059 -0.00004 0.00171 0.00051 0.00221 -3.03837 D50 2.31025 -0.00008 -0.00532 -0.00138 -0.00670 2.30355 D51 0.48982 -0.00007 -0.00501 -0.00141 -0.00643 0.48339 D52 -1.82285 0.00001 -0.00509 -0.00124 -0.00633 -1.82918 D53 0.81565 0.00007 -0.00062 -0.00002 -0.00063 0.81502 D54 -1.41281 -0.00002 0.00019 -0.00065 -0.00046 -1.41327 D55 2.78940 0.00001 -0.00053 -0.00061 -0.00114 2.78826 D56 -1.23889 0.00008 -0.00122 0.00014 -0.00108 -1.23997 D57 2.81583 -0.00000 -0.00041 -0.00050 -0.00091 2.81492 D58 0.73486 0.00002 -0.00113 -0.00046 -0.00159 0.73327 D59 2.90812 0.00005 -0.00098 -0.00005 -0.00103 2.90708 D60 0.67965 -0.00004 -0.00017 -0.00069 -0.00086 0.67879 D61 -1.40132 -0.00001 -0.00089 -0.00065 -0.00155 -1.40286 D62 -3.12292 0.00003 -0.01043 -0.00043 -0.01085 -3.13377 D63 -0.99375 0.00001 -0.01008 -0.00041 -0.01050 -1.00425 D64 1.13053 0.00004 -0.01043 -0.00045 -0.01088 1.11965 D65 -2.15674 -0.00005 -0.01346 -0.00766 -0.02112 -2.17787 D66 2.08997 -0.00005 -0.01370 -0.00763 -0.02133 2.06864 D67 -0.02651 -0.00006 -0.01274 -0.00766 -0.02040 -0.04691 D68 0.97782 -0.00005 -0.01114 -0.00601 -0.01714 0.96068 D69 -1.05864 -0.00004 -0.01138 -0.00597 -0.01736 -1.07600 D70 3.10806 -0.00005 -0.01041 -0.00601 -0.01642 3.09164 D71 0.87593 -0.00005 -0.00030 -0.00097 -0.00126 0.87466 D72 2.95423 -0.00001 0.00064 -0.00153 -0.00089 2.95335 D73 -1.25395 -0.00003 0.00084 -0.00224 -0.00139 -1.25534 D74 3.09111 -0.00003 -0.00017 -0.00068 -0.00086 3.09024 D75 -1.11377 0.00001 0.00077 -0.00124 -0.00049 -1.11426 D76 0.96123 -0.00001 0.00097 -0.00195 -0.00099 0.96024 D77 -1.09410 -0.00004 0.00023 -0.00091 -0.00068 -1.09478 D78 0.98421 -0.00000 0.00116 -0.00147 -0.00031 0.98390 D79 3.05921 -0.00002 0.00137 -0.00218 -0.00081 3.05840 D80 2.24815 -0.00004 -0.00019 -0.00131 -0.00151 2.24665 D81 -2.15876 0.00002 0.00094 -0.00183 -0.00089 -2.15964 D82 0.08705 -0.00004 0.00048 -0.00147 -0.00098 0.08607 D83 -1.23035 0.00001 0.00450 -0.00084 0.00365 -1.22669 D84 -3.03909 0.00002 0.00401 -0.00095 0.00307 -3.03603 D85 1.04792 -0.00003 0.00416 -0.00116 0.00300 1.05092 D86 -3.08254 0.00001 0.00175 -0.00005 0.00169 -3.08084 D87 1.14591 -0.00007 0.00019 0.00078 0.00097 1.14688 D88 -0.94965 0.00002 0.00027 0.00107 0.00134 -0.94831 Item Value Threshold Converged? Maximum Force 0.000869 0.002500 YES RMS Force 0.000089 0.001667 YES Maximum Displacement 0.054358 0.010000 NO RMS Displacement 0.009711 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529108 0.000000 3 C 1.553380 2.488251 0.000000 4 N 1.442735 2.469619 2.488852 0.000000 5 O 2.420905 1.427453 2.856772 2.935115 0.000000 6 O 2.419755 1.399834 3.747659 2.846534 2.268119 7 C 2.573525 2.889196 1.541464 3.152760 2.442170 8 O 2.460121 2.968701 1.428469 3.725896 3.525786 9 C 2.457117 3.553555 3.536070 1.369554 4.226115 10 C 2.949493 2.400776 2.568082 3.626155 1.425796 11 P 3.962868 2.619732 5.102438 4.360028 2.887080 12 O 3.042162 3.593991 2.364622 2.931980 2.979498 13 C 3.804569 4.733421 4.760945 2.441294 5.110576 14 O 2.798327 3.947082 3.868705 2.278397 4.922191 15 C 3.834229 3.039431 3.325135 4.847639 2.453519 16 O 4.803495 3.658043 6.073246 5.255100 4.329396 17 O 4.341172 2.825023 5.091727 5.124817 2.920400 18 O 4.791599 3.577537 5.911420 4.809275 3.361807 19 O 4.636424 3.443808 4.507733 5.548959 2.726667 20 H 1.095099 2.158033 2.174075 2.035386 3.362232 21 H 2.156827 1.096112 2.714430 3.399952 2.074505 22 H 2.167870 3.433322 1.097336 2.631791 3.789708 23 H 2.108282 2.768338 2.820497 1.009988 2.716062 24 H 3.491642 3.810223 2.148717 4.165827 3.373327 25 H 2.630792 3.334010 1.957356 3.888832 4.179406 26 H 3.843094 3.281620 3.473663 4.228270 1.994192 27 H 3.892097 4.193692 3.222971 3.750170 3.285234 28 H 4.465456 5.586977 5.212848 3.180154 5.995211 29 H 4.406373 5.126182 5.568126 3.138385 5.583841 30 H 3.996708 4.768879 4.814408 2.554418 4.831001 31 H 4.638091 4.051023 3.817794 5.598472 3.373554 32 H 3.570058 2.884674 3.056287 4.811020 2.838860 33 H 5.571104 4.454794 6.893083 5.844164 4.985243 34 H 4.222849 2.720999 4.724655 5.018830 2.400153 35 H 5.324989 4.131350 5.136686 6.355507 3.617376 6 7 8 9 10 6 O 0.000000 7 C 4.191136 0.000000 8 O 4.259793 2.371241 0.000000 9 C 3.569523 4.425744 4.651794 0.000000 10 C 3.577467 1.544670 3.056206 4.988516 0.000000 11 P 1.640884 5.227169 5.457204 5.098881 4.182967 12 O 4.648434 1.426744 3.572447 4.099910 2.441423 13 C 4.576532 5.360841 6.011190 1.519865 5.900645 14 O 3.911250 5.060288 4.697294 1.225718 5.663748 15 C 4.193386 2.590643 3.116699 6.155160 1.533402 16 O 2.494520 6.494776 6.244862 5.683841 5.583994 17 O 2.572264 5.057439 5.094420 6.073894 3.803570 18 O 2.634715 5.776179 6.501234 5.520778 4.668852 19 O 4.213691 3.794855 4.362936 6.833495 2.379192 20 H 2.713405 3.501688 2.648678 2.465323 3.920343 21 H 2.047484 3.195552 2.622151 4.405182 2.628368 22 H 4.558440 2.144360 2.093008 3.395778 3.477891 23 H 3.169486 2.966982 4.170515 2.076503 3.346397 24 H 5.169659 1.100449 2.469364 5.370449 2.176986 25 H 4.450212 3.224054 0.970265 4.564114 3.929272 26 H 4.260893 2.160115 4.076418 5.590748 1.097298 27 H 5.204616 1.960902 4.294687 4.929056 2.582202 28 H 5.549839 5.888877 6.440809 2.141534 6.638724 29 H 4.665602 6.200729 6.741533 2.136693 6.555657 30 H 4.687963 5.093321 6.170066 2.200553 5.561236 31 H 5.258722 2.855073 3.524359 6.920436 2.152163 32 H 4.078367 2.835069 2.439747 6.012907 2.189154 33 H 3.194441 7.248572 7.156083 6.183703 6.294964 34 H 2.879052 4.430695 4.759357 6.127357 3.043923 35 H 4.861416 4.528513 4.744792 7.607536 3.231715 11 12 13 14 15 11 P 0.000000 12 O 5.727323 0.000000 13 C 5.903694 4.664794 0.000000 14 O 5.481273 4.977504 2.406596 0.000000 15 C 4.507174 3.801670 7.229756 6.630376 0.000000 16 O 1.613208 7.068411 6.539387 5.764441 5.732386 17 O 1.602182 5.874267 7.060376 6.396061 3.579774 18 O 1.477341 5.981444 5.974552 6.128683 5.228130 19 O 3.979649 4.807102 7.825376 7.344169 1.433668 20 H 4.303874 4.029805 3.971601 2.287664 4.570054 21 H 2.908677 4.223645 5.701860 4.578710 2.671940 22 H 6.017658 2.453839 4.507864 3.686547 4.322367 23 H 4.459263 2.398674 2.585043 3.178011 4.752272 24 H 6.135219 2.088747 6.316171 5.913735 2.699673 25 H 5.746814 4.278673 6.004514 4.358097 3.980240 26 H 4.636189 2.553508 6.279973 6.413973 2.128041 27 H 6.076854 0.969879 5.335956 5.876635 3.901007 28 H 6.944287 5.119883 1.094076 2.701620 7.964874 29 H 5.842378 5.587044 1.094538 2.734360 7.833618 30 H 5.874404 4.191967 1.094089 3.312819 6.994946 31 H 5.580428 4.013536 7.950671 7.421137 1.099362 32 H 4.556215 4.205043 7.249286 6.290084 1.094445 33 H 2.132193 7.708187 6.861393 6.314377 6.515461 34 H 2.203660 5.270557 7.089524 6.571576 2.759899 35 H 4.516788 5.647086 8.673460 8.020331 1.967454 16 17 18 19 20 16 O 0.000000 17 O 2.479737 0.000000 18 O 2.598866 2.650243 0.000000 19 O 5.213411 2.795267 4.565988 0.000000 20 H 4.787769 4.718921 5.303229 5.349576 0.000000 21 H 3.710034 2.572928 4.116475 3.082038 2.467413 22 H 6.937456 6.141028 6.751864 5.554346 2.562980 23 H 5.579506 5.219920 4.637398 5.389825 2.944699 24 H 7.377072 5.753433 6.732271 4.054761 4.283091 25 H 6.312524 5.486489 6.888556 5.131912 2.406763 26 H 6.161595 4.297232 4.804383 2.602768 4.878750 27 H 7.525970 6.143512 6.165235 4.786675 4.923455 28 H 7.534463 8.048132 7.063696 8.680930 4.525117 29 H 6.282927 7.163054 5.825909 8.280720 4.455852 30 H 6.732555 7.000018 5.737983 7.542250 4.434745 31 H 6.823209 4.609540 6.214759 2.090780 5.388366 32 H 5.541739 3.589329 5.538088 2.098553 4.079057 33 H 0.970960 3.144691 2.571022 5.890374 5.586440 34 H 3.394897 0.989094 2.955385 1.864864 4.786476 35 H 5.552799 3.104886 5.209440 0.969857 5.922933 21 22 23 24 25 21 H 0.000000 22 H 3.749230 0.000000 23 H 3.786333 2.983936 0.000000 24 H 3.882929 2.538698 4.013762 0.000000 25 H 2.947365 2.331072 4.524845 3.370069 0.000000 26 H 3.625524 4.236649 3.703421 2.629905 4.974686 27 H 4.800210 3.376214 3.060268 2.363203 5.085735 28 H 6.496254 4.738190 3.370043 6.743126 6.356516 29 H 6.088502 5.429358 3.328827 7.205456 6.683318 30 H 5.812334 4.615627 2.252301 6.056060 6.330683 31 H 3.700019 4.671929 5.431086 2.547125 4.440307 32 H 2.192437 4.075381 4.942111 2.906054 3.182354 33 H 4.616454 7.727432 6.092865 8.168172 7.237523 34 H 2.501695 5.794589 4.980204 5.055749 5.307722 35 H 3.557054 6.189486 6.275124 4.640911 5.455394 26 27 28 29 30 26 H 0.000000 27 H 2.277897 0.000000 28 H 7.028632 5.811562 0.000000 29 H 6.935865 6.225422 1.764340 0.000000 30 H 5.759597 4.710145 1.784380 1.779641 0.000000 31 H 2.412102 3.950146 8.611745 8.639371 7.656074 32 H 3.058631 4.516763 7.939750 7.834945 7.178054 33 H 6.765552 8.116795 7.879939 6.476491 7.017071 34 H 3.437067 5.435452 8.054652 7.320827 6.914592 35 H 3.499590 5.639985 9.518324 9.111828 8.444563 31 32 33 34 35 31 H 0.000000 32 H 1.773675 0.000000 33 H 7.596567 6.414005 0.000000 34 H 3.744935 2.994270 4.030049 0.000000 35 H 2.375491 2.317584 6.244582 2.330433 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303233 -0.003973 0.711326 2 6 0 0.205039 0.006826 0.459988 3 6 0 -1.780064 1.472887 0.778465 4 7 0 -2.020074 -0.765762 -0.282304 5 8 0 0.488090 0.679709 -0.766687 6 8 0 0.709184 -1.292696 0.331084 7 6 0 -1.306813 2.301603 -0.432061 8 8 0 -1.255194 2.131131 1.932480 9 6 0 -2.808666 -1.832613 0.057742 10 6 0 0.184612 2.072827 -0.762692 11 15 0 2.275870 -1.491392 -0.114466 12 8 0 -2.128005 1.888488 -1.523197 13 6 0 -3.442515 -2.568286 -1.111450 14 8 0 -2.996567 -2.172917 1.220184 15 6 0 1.162025 2.870255 0.109142 16 8 0 2.749813 -2.566857 0.990609 17 8 0 3.023788 -0.172988 0.404586 18 8 0 2.483321 -1.921136 -1.512615 19 8 0 2.481342 2.478939 -0.292949 20 1 0 -1.511278 -0.491974 1.669353 21 1 0 0.708364 0.516554 1.289628 22 1 0 -2.877332 1.485115 0.778352 23 1 0 -1.918089 -0.484978 -1.247102 24 1 0 -1.474619 3.363303 -0.196220 25 1 0 -1.596441 1.673198 2.716866 26 1 0 0.362294 2.380047 -1.801012 27 1 0 -1.857483 2.383290 -2.312281 28 1 0 -4.526298 -2.600391 -0.965208 29 1 0 -3.080524 -3.601230 -1.109965 30 1 0 -3.222669 -2.118914 -2.084468 31 1 0 1.003122 3.941836 -0.078109 32 1 0 0.996512 2.686967 1.175360 33 1 0 3.176575 -3.311211 0.536103 34 1 0 2.790765 0.651133 -0.090218 35 1 0 3.121083 2.927924 0.281305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3907414 0.3112013 0.2108995 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.9699858168 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66148840 A.U. after 10 cycles Convg = 0.5995D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000704402 RMS 0.000091744 Step number 28 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 7.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00326 0.00483 0.00663 0.00743 Eigenvalues --- 0.01078 0.01305 0.01344 0.01408 0.01698 Eigenvalues --- 0.01858 0.02702 0.03200 0.03280 0.03364 Eigenvalues --- 0.03718 0.04401 0.04834 0.04971 0.05166 Eigenvalues --- 0.05231 0.05553 0.05711 0.05849 0.06018 Eigenvalues --- 0.06274 0.06517 0.06877 0.07023 0.07332 Eigenvalues --- 0.07439 0.07512 0.08085 0.08520 0.10257 Eigenvalues --- 0.10589 0.11392 0.11940 0.13568 0.14450 Eigenvalues --- 0.14850 0.15568 0.15748 0.15905 0.16003 Eigenvalues --- 0.16009 0.16061 0.16083 0.16227 0.16378 Eigenvalues --- 0.16661 0.17119 0.17898 0.19279 0.21262 Eigenvalues --- 0.21496 0.22292 0.23182 0.23533 0.25134 Eigenvalues --- 0.25373 0.25415 0.26008 0.26476 0.27390 Eigenvalues --- 0.28331 0.29423 0.32036 0.34130 0.34268 Eigenvalues --- 0.34362 0.34415 0.34482 0.34497 0.34609 Eigenvalues --- 0.34663 0.34776 0.35472 0.38028 0.38880 Eigenvalues --- 0.40322 0.41449 0.41980 0.42417 0.45304 Eigenvalues --- 0.48772 0.51259 0.51367 0.51577 0.55881 Eigenvalues --- 0.62458 0.64751 0.75589 0.78393 0.79146 Eigenvalues --- 0.93352 0.95468 1.01902 1.090571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.448 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.76547 -0.19975 -0.96761 0.13853 0.29833 DIIS coeff's: -0.00993 -0.09853 0.10707 -0.03534 -0.02152 DIIS coeff's: 0.02327 Cosine: 0.680 > 0.500 Length: 1.920 GDIIS step was calculated using 11 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01016280 RMS(Int)= 0.00003396 Iteration 2 RMS(Cart)= 0.00008245 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88960 0.00001 -0.00010 -0.00014 -0.00024 2.88936 R2 2.93546 0.00000 0.00022 0.00016 0.00038 2.93584 R3 2.72637 0.00006 -0.00011 0.00017 0.00006 2.72643 R4 2.06944 0.00002 -0.00004 0.00002 -0.00002 2.06942 R5 2.69749 -0.00006 -0.00073 0.00029 -0.00043 2.69706 R6 2.64530 -0.00026 0.00006 -0.00009 -0.00003 2.64528 R7 2.07135 -0.00006 -0.00003 -0.00008 -0.00011 2.07124 R8 2.91295 -0.00002 0.00009 -0.00006 0.00004 2.91298 R9 2.69942 -0.00005 0.00016 -0.00021 -0.00005 2.69936 R10 2.07366 0.00001 -0.00001 0.00003 0.00001 2.07368 R11 2.58808 0.00002 -0.00060 0.00003 -0.00057 2.58751 R12 1.90860 0.00003 0.00002 0.00002 0.00004 1.90864 R13 2.69436 -0.00018 0.00036 -0.00022 0.00013 2.69450 R14 3.10082 -0.00038 -0.00053 -0.00022 -0.00076 3.10006 R15 2.91900 0.00005 -0.00046 0.00032 -0.00014 2.91886 R16 2.69615 0.00005 0.00011 0.00014 0.00025 2.69641 R17 2.07955 0.00001 -0.00006 0.00005 -0.00002 2.07953 R18 1.83353 0.00001 0.00002 0.00001 0.00003 1.83357 R19 2.87213 -0.00005 -0.00005 -0.00005 -0.00010 2.87203 R20 2.31627 0.00007 0.00026 0.00005 0.00030 2.31658 R21 2.89771 -0.00003 0.00021 -0.00007 0.00013 2.89784 R22 2.07359 0.00001 0.00000 -0.00001 -0.00001 2.07358 R23 3.04852 -0.00062 -0.00039 -0.00039 -0.00078 3.04774 R24 3.02769 0.00070 0.00099 0.00027 0.00127 3.02895 R25 2.79177 -0.00017 -0.00014 -0.00006 -0.00020 2.79157 R26 1.83281 0.00002 0.00001 0.00001 0.00002 1.83282 R27 2.06750 0.00001 -0.00016 -0.00003 -0.00019 2.06731 R28 2.06838 -0.00000 0.00014 0.00005 0.00019 2.06857 R29 2.06753 0.00001 0.00007 -0.00000 0.00007 2.06760 R30 2.70924 0.00001 -0.00031 0.00008 -0.00023 2.70901 R31 2.07749 -0.00000 -0.00005 0.00007 0.00002 2.07751 R32 2.06820 -0.00001 -0.00003 0.00001 -0.00002 2.06818 R33 1.83485 -0.00013 -0.00016 -0.00006 -0.00021 1.83463 R34 1.86912 -0.00015 0.00016 -0.00013 0.00003 1.86914 R35 1.83276 -0.00000 -0.00005 0.00006 0.00000 1.83277 A1 1.87881 -0.00004 0.00002 -0.00000 0.00001 1.87883 A2 1.96126 0.00000 -0.00006 -0.00025 -0.00030 1.96096 A3 1.91169 0.00004 0.00034 0.00016 0.00050 1.91219 A4 1.95979 -0.00001 -0.00031 0.00017 -0.00014 1.95965 A5 1.90450 0.00001 -0.00000 -0.00025 -0.00025 1.90425 A6 1.84712 -0.00000 0.00003 0.00017 0.00019 1.84731 A7 1.91789 0.00005 0.00091 -0.00039 0.00052 1.91841 A8 1.94316 0.00018 -0.00009 0.00023 0.00014 1.94330 A9 1.90902 -0.00002 0.00004 -0.00032 -0.00028 1.90874 A10 1.86195 -0.00015 -0.00065 0.00043 -0.00021 1.86174 A11 1.91789 -0.00001 -0.00046 0.00014 -0.00032 1.91757 A12 1.91350 -0.00005 0.00022 -0.00007 0.00015 1.91365 A13 1.96378 -0.00001 -0.00029 0.00007 -0.00023 1.96355 A14 1.93931 -0.00002 0.00051 -0.00023 0.00028 1.93959 A15 1.89392 0.00003 -0.00029 0.00037 0.00008 1.89401 A16 1.84822 0.00003 0.00021 0.00005 0.00026 1.84848 A17 1.87646 -0.00002 0.00020 -0.00026 -0.00005 1.87640 A18 1.94160 -0.00000 -0.00035 -0.00001 -0.00036 1.94124 A19 2.12517 0.00006 0.00022 -0.00013 0.00007 2.12524 A20 2.04984 0.00001 -0.00023 0.00027 0.00003 2.04987 A21 2.10817 -0.00008 -0.00020 -0.00012 -0.00033 2.10784 A22 1.99981 -0.00003 -0.00007 -0.00040 -0.00049 1.99932 A23 2.07291 -0.00027 0.00004 0.00054 0.00057 2.07348 A24 1.96589 -0.00003 -0.00000 -0.00007 -0.00008 1.96582 A25 1.84233 -0.00000 -0.00017 0.00012 -0.00006 1.84227 A26 1.87923 -0.00001 0.00015 -0.00010 0.00005 1.87928 A27 1.92746 0.00001 -0.00025 0.00016 -0.00009 1.92737 A28 1.91346 0.00002 0.00015 0.00008 0.00023 1.91369 A29 1.93423 0.00001 0.00013 -0.00020 -0.00007 1.93417 A30 1.88219 0.00003 0.00019 -0.00018 0.00001 1.88220 A31 2.01107 0.00003 0.00010 0.00005 0.00015 2.01122 A32 2.14125 0.00002 0.00008 -0.00002 0.00006 2.14131 A33 2.13086 -0.00005 -0.00018 -0.00003 -0.00021 2.13065 A34 1.92925 0.00004 -0.00005 -0.00014 -0.00018 1.92906 A35 1.95416 0.00005 0.00011 0.00007 0.00018 1.95434 A36 1.80950 -0.00005 -0.00056 0.00053 -0.00004 1.80946 A37 2.00063 -0.00011 -0.00000 -0.00045 -0.00045 2.00018 A38 1.89380 0.00004 0.00011 0.00006 0.00017 1.89397 A39 1.86418 0.00002 0.00036 0.00004 0.00040 1.86458 A40 1.74693 0.00002 0.00053 0.00013 0.00066 1.74760 A41 1.83184 -0.00006 0.00035 0.00016 0.00052 1.83236 A42 2.01116 0.00004 -0.00082 0.00025 -0.00056 2.01060 A43 1.76147 0.00001 -0.00027 -0.00040 -0.00067 1.76080 A44 1.99667 0.00004 0.00082 -0.00029 0.00052 1.99719 A45 2.07193 -0.00004 -0.00042 0.00010 -0.00032 2.07160 A46 1.89015 -0.00001 -0.00027 0.00019 -0.00008 1.89007 A47 1.90128 -0.00002 -0.00022 -0.00003 -0.00026 1.90102 A48 1.89424 0.00003 0.00021 0.00008 0.00028 1.89452 A49 1.98399 0.00002 0.00012 -0.00004 0.00007 1.98406 A50 1.87522 -0.00001 0.00007 0.00001 0.00008 1.87529 A51 1.90708 -0.00001 0.00036 0.00008 0.00044 1.90751 A52 1.89902 -0.00001 -0.00053 -0.00009 -0.00061 1.89841 A53 1.85998 0.00001 0.00059 -0.00018 0.00041 1.86039 A54 1.89433 -0.00001 0.00051 -0.00048 0.00004 1.89437 A55 1.95025 0.00002 -0.00077 0.00049 -0.00028 1.94997 A56 1.92975 0.00004 0.00008 0.00002 0.00010 1.92985 A57 1.94624 -0.00006 -0.00021 -0.00005 -0.00026 1.94598 A58 1.88317 0.00001 -0.00019 0.00018 -0.00000 1.88316 A59 1.89605 0.00004 0.00095 -0.00013 0.00082 1.89687 A60 1.99718 0.00005 -0.00058 0.00039 -0.00019 1.99699 A61 1.89082 -0.00004 -0.00025 0.00005 -0.00019 1.89063 D1 -1.04044 -0.00001 0.00082 -0.00047 0.00035 -1.04010 D2 -3.09942 0.00004 0.00109 -0.00090 0.00020 -3.09922 D3 1.06636 -0.00000 0.00085 -0.00075 0.00010 1.06645 D4 1.12634 -0.00005 0.00039 -0.00042 -0.00002 1.12632 D5 -0.93263 0.00000 0.00067 -0.00084 -0.00017 -0.93280 D6 -3.05005 -0.00004 0.00042 -0.00069 -0.00027 -3.05031 D7 -3.10912 -0.00002 0.00062 -0.00026 0.00036 -3.10877 D8 1.11509 0.00002 0.00089 -0.00069 0.00021 1.11530 D9 -1.00232 -0.00001 0.00065 -0.00054 0.00011 -1.00222 D10 0.89330 -0.00001 -0.00035 -0.00016 -0.00051 0.89279 D11 -1.17576 -0.00003 -0.00076 -0.00011 -0.00088 -1.17664 D12 2.96744 -0.00003 -0.00046 -0.00020 -0.00066 2.96677 D13 -1.27438 0.00002 -0.00009 0.00004 -0.00005 -1.27442 D14 2.93975 0.00000 -0.00050 0.00009 -0.00041 2.93934 D15 0.79976 -0.00000 -0.00020 0.00000 -0.00020 0.79956 D16 2.96660 0.00002 0.00007 -0.00011 -0.00004 2.96655 D17 0.89753 0.00000 -0.00035 -0.00006 -0.00041 0.89712 D18 -1.24246 0.00000 -0.00005 -0.00015 -0.00019 -1.24265 D19 2.12521 0.00005 0.01892 0.00522 0.02414 2.14934 D20 -1.01352 0.00002 -0.00172 -0.00015 -0.00187 -1.01539 D21 -2.03679 0.00000 0.01867 0.00516 0.02383 -2.01296 D22 1.10767 -0.00003 -0.00197 -0.00021 -0.00218 1.10549 D23 0.03943 0.00001 0.01851 0.00506 0.02358 0.06300 D24 -3.09930 -0.00003 -0.00212 -0.00031 -0.00243 -3.10173 D25 1.15551 0.00002 -0.00100 0.00111 0.00012 1.15563 D26 -3.01902 0.00017 -0.00098 0.00143 0.00045 -3.01857 D27 -0.94592 0.00002 -0.00133 0.00167 0.00034 -0.94558 D28 3.01981 0.00004 0.00571 0.00200 0.00771 3.02753 D29 0.92739 -0.00003 0.00506 0.00208 0.00714 0.93453 D30 -1.14857 0.00009 0.00585 0.00171 0.00756 -1.14101 D31 -0.80028 0.00000 -0.00092 0.00047 -0.00044 -0.80072 D32 1.30429 -0.00000 -0.00134 0.00070 -0.00064 1.30365 D33 -2.91201 -0.00000 -0.00121 0.00049 -0.00072 -2.91273 D34 1.32149 -0.00001 -0.00033 0.00026 -0.00006 1.32142 D35 -2.85713 -0.00002 -0.00075 0.00049 -0.00026 -2.85738 D36 -0.79024 -0.00002 -0.00062 0.00027 -0.00034 -0.79058 D37 -2.88461 -0.00001 -0.00052 0.00014 -0.00038 -2.88498 D38 -0.78004 -0.00002 -0.00094 0.00037 -0.00057 -0.78061 D39 1.28685 -0.00002 -0.00081 0.00016 -0.00065 1.28619 D40 -1.08300 0.00001 0.00174 0.00030 0.00204 -1.08096 D41 3.06275 0.00001 0.00167 0.00032 0.00199 3.06474 D42 1.02920 0.00003 0.00148 0.00061 0.00209 1.03129 D43 -3.09333 -0.00003 -0.00670 -0.00187 -0.00857 -3.10190 D44 0.05133 -0.00003 -0.00991 -0.00232 -0.01224 0.03909 D45 0.04530 0.00001 0.01462 0.00368 0.01829 0.06359 D46 -3.09323 0.00001 0.01140 0.00323 0.01463 -3.07860 D47 -1.01195 -0.00002 0.00018 -0.00093 -0.00075 -1.01270 D48 1.24160 -0.00008 0.00022 -0.00160 -0.00137 1.24023 D49 -3.03837 -0.00006 0.00038 -0.00123 -0.00084 -3.03922 D50 2.30355 -0.00004 -0.00524 -0.00151 -0.00675 2.29680 D51 0.48339 -0.00005 -0.00521 -0.00117 -0.00638 0.47701 D52 -1.82918 0.00003 -0.00430 -0.00165 -0.00595 -1.83513 D53 0.81502 0.00004 0.00104 0.00016 0.00121 0.81623 D54 -1.41327 0.00002 0.00094 0.00056 0.00150 -1.41177 D55 2.78826 0.00003 0.00040 0.00075 0.00116 2.78942 D56 -1.23997 0.00005 0.00143 -0.00004 0.00139 -1.23858 D57 2.81492 0.00003 0.00133 0.00035 0.00168 2.81660 D58 0.73327 0.00004 0.00079 0.00055 0.00134 0.73461 D59 2.90708 0.00002 0.00133 0.00004 0.00137 2.90846 D60 0.67879 -0.00000 0.00123 0.00044 0.00167 0.68046 D61 -1.40286 0.00001 0.00069 0.00063 0.00132 -1.40154 D62 -3.13377 0.00006 -0.00426 0.00191 -0.00235 -3.13612 D63 -1.00425 0.00003 -0.00451 0.00198 -0.00253 -1.00678 D64 1.11965 0.00007 -0.00440 0.00206 -0.00234 1.11731 D65 -2.17787 -0.00004 -0.01619 -0.00679 -0.02298 -2.20085 D66 2.06864 -0.00004 -0.01627 -0.00682 -0.02309 2.04555 D67 -0.04691 -0.00006 -0.01582 -0.00674 -0.02256 -0.06947 D68 0.96068 -0.00004 -0.01300 -0.00634 -0.01934 0.94134 D69 -1.07600 -0.00004 -0.01307 -0.00638 -0.01945 -1.09545 D70 3.09164 -0.00006 -0.01262 -0.00629 -0.01892 3.07272 D71 0.87466 -0.00007 -0.00199 0.00051 -0.00148 0.87319 D72 2.95335 -0.00002 -0.00130 0.00019 -0.00111 2.95224 D73 -1.25534 -0.00001 -0.00166 0.00040 -0.00126 -1.25660 D74 3.09024 -0.00006 -0.00196 0.00000 -0.00196 3.08828 D75 -1.11426 -0.00001 -0.00127 -0.00033 -0.00160 -1.11585 D76 0.96024 0.00000 -0.00163 -0.00011 -0.00174 0.95850 D77 -1.09478 -0.00005 -0.00157 -0.00017 -0.00175 -1.09653 D78 0.98390 -0.00001 -0.00088 -0.00050 -0.00138 0.98253 D79 3.05840 0.00001 -0.00124 -0.00029 -0.00153 3.05687 D80 2.24665 0.00003 -0.00159 0.00011 -0.00149 2.24516 D81 -2.15964 -0.00003 -0.00115 0.00021 -0.00094 -2.16058 D82 0.08607 -0.00005 -0.00138 -0.00014 -0.00152 0.08455 D83 -1.22669 0.00003 0.00196 0.00122 0.00318 -1.22351 D84 -3.03603 0.00002 0.00139 0.00116 0.00255 -3.03348 D85 1.05092 -0.00002 0.00081 0.00181 0.00262 1.05353 D86 -3.08084 -0.00000 0.00123 -0.00053 0.00070 -3.08014 D87 1.14688 -0.00001 0.00023 0.00013 0.00037 1.14725 D88 -0.94831 -0.00001 0.00055 -0.00008 0.00048 -0.94783 Item Value Threshold Converged? Maximum Force 0.000704 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.044677 0.010000 NO RMS Displacement 0.010151 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528983 0.000000 3 C 1.553581 2.488327 0.000000 4 N 1.442767 2.469291 2.488932 0.000000 5 O 2.421055 1.427222 2.857018 2.935122 0.000000 6 O 2.419755 1.399821 3.747821 2.846336 2.267742 7 C 2.573512 2.888790 1.541483 3.152621 2.442009 8 O 2.460504 2.969612 1.428442 3.726086 3.526649 9 C 2.456931 3.562445 3.525778 1.369251 4.233116 10 C 2.949414 2.400265 2.567969 3.626279 1.425865 11 P 3.963154 2.619806 5.103055 4.362796 2.891010 12 O 3.041701 3.592793 2.364691 2.931151 2.978497 13 C 3.804608 4.742252 4.751531 2.441116 5.118620 14 O 2.798018 3.959123 3.854482 2.278303 4.931006 15 C 3.832910 3.038329 3.323746 4.846875 2.453782 16 O 4.799812 3.655628 6.069091 5.255037 4.331155 17 O 4.339865 2.824355 5.089994 5.125778 2.923130 18 O 4.795889 3.579705 5.916867 4.816854 3.368630 19 O 4.634278 3.441416 4.505964 5.547946 2.726639 20 H 1.095089 2.158280 2.174062 2.035549 3.362471 21 H 2.156470 1.096052 2.714246 3.399539 2.074031 22 H 2.168113 3.433352 1.097342 2.631848 3.789836 23 H 2.108343 2.768720 2.819655 1.010008 2.716790 24 H 3.491791 3.810288 2.148762 4.165590 3.373462 25 H 2.630290 3.333729 1.957348 3.888419 4.179283 26 H 3.843470 3.281230 3.473831 4.229105 1.994218 27 H 3.892439 4.193688 3.223023 3.750380 3.285675 28 H 4.469114 5.597349 5.207134 3.187256 6.005837 29 H 4.401957 5.130593 5.556689 3.130071 5.586740 30 H 3.997666 4.779660 4.804727 2.555115 4.841501 31 H 4.637504 4.050298 3.817226 5.598338 3.373713 32 H 3.567814 2.883918 3.053485 4.809207 2.839478 33 H 5.568666 4.453291 6.890574 5.845781 4.988759 34 H 4.221580 2.719802 4.723326 5.019204 2.402029 35 H 5.322018 4.128614 5.134069 6.353781 3.617314 6 7 8 9 10 6 O 0.000000 7 C 4.190731 0.000000 8 O 4.260721 2.371462 0.000000 9 C 3.587953 4.417026 4.643416 0.000000 10 C 3.576991 1.544596 3.056299 4.988376 0.000000 11 P 1.640483 5.229464 5.456299 5.121333 4.185806 12 O 4.647051 1.426878 3.572711 4.087948 2.441394 13 C 4.594988 5.352318 6.003200 1.519812 5.901435 14 O 3.936558 5.048747 4.684611 1.225879 5.663136 15 C 4.192429 2.590261 3.115140 6.154867 1.533473 16 O 2.494587 6.493110 6.238361 5.706263 5.583808 17 O 2.572982 5.057319 5.091135 6.090327 3.804441 18 O 2.633817 5.783706 6.504345 5.548851 4.675864 19 O 4.211281 3.794715 4.360526 6.838017 2.379522 20 H 2.713940 3.501578 2.648755 2.466066 3.920114 21 H 2.047535 3.194920 2.623001 4.412291 2.627250 22 H 4.558598 2.144342 2.092737 3.378025 3.477808 23 H 3.170563 2.965917 4.170053 2.076056 3.346694 24 H 5.169653 1.100439 2.469846 5.358892 2.177087 25 H 4.449887 3.224308 0.970283 4.554778 3.928789 26 H 4.260544 2.160172 4.076431 5.591552 1.097293 27 H 5.204622 1.960974 4.294784 4.919617 2.583219 28 H 5.568233 5.884725 6.434384 2.141225 6.642740 29 H 4.679454 6.189406 6.732679 2.136931 6.552620 30 H 4.709038 5.084035 6.162149 2.200584 5.563144 31 H 5.257937 2.855389 3.523448 6.917635 2.152260 32 H 4.078019 2.833617 2.436750 6.011005 2.189012 33 H 3.194184 7.249167 7.150711 6.209249 6.296987 34 H 2.878340 4.430697 4.757075 6.140143 3.044680 35 H 4.858682 4.527972 4.741246 7.611198 3.231880 11 12 13 14 15 11 P 0.000000 12 O 5.730624 0.000000 13 C 5.930452 4.652091 0.000000 14 O 5.509470 4.962976 2.406547 0.000000 15 C 4.507398 3.801771 7.230716 6.629589 0.000000 16 O 1.612794 7.068385 6.567578 5.794677 5.729131 17 O 1.602852 5.875234 7.080543 6.417274 3.578126 18 O 1.477237 5.990973 6.009407 6.161279 5.231539 19 O 3.978628 4.807764 7.832273 7.349776 1.433547 20 H 4.302329 4.029385 3.972083 2.288805 4.568247 21 H 2.905529 4.222492 5.709185 4.589021 2.669793 22 H 6.018620 2.454042 4.490922 3.662096 4.321091 23 H 4.465649 2.396262 2.585055 3.177607 4.752129 24 H 6.137328 2.088809 6.304169 5.898031 2.699897 25 H 5.743357 4.279053 5.995620 4.343536 3.977890 26 H 4.640808 2.554058 6.281992 6.414266 2.128404 27 H 6.082679 0.969888 5.325624 5.864570 3.902279 28 H 6.969915 5.114016 1.093975 2.694941 7.967524 29 H 5.865663 5.570667 1.094639 2.741318 7.832059 30 H 5.906583 4.176821 1.094127 3.312558 6.997474 31 H 5.580771 4.014542 7.948783 7.416635 1.099373 32 H 4.555477 4.203872 7.248390 6.287529 1.094436 33 H 2.132312 7.710916 6.894573 6.347558 6.513993 34 H 2.204156 5.271327 7.105481 6.587941 2.758908 35 H 4.514189 5.647483 8.679648 8.024989 1.967217 16 17 18 19 20 16 O 0.000000 17 O 2.479250 0.000000 18 O 2.598864 2.650486 0.000000 19 O 5.210050 2.792698 4.567255 0.000000 20 H 4.781535 4.716168 5.305158 5.346549 0.000000 21 H 3.703839 2.568647 4.115082 3.077769 2.467418 22 H 6.933452 6.139511 6.758255 5.552852 2.563100 23 H 5.583633 5.223792 4.649640 5.390421 2.944888 24 H 7.374864 5.753080 6.739520 4.055236 4.283161 25 H 6.302785 5.480887 6.889021 5.128071 2.405832 26 H 6.163917 4.299719 4.813839 2.604400 4.878954 27 H 7.528856 6.146851 6.177699 4.789363 4.923664 28 H 7.559978 8.067359 7.098288 8.688959 4.527987 29 H 6.310736 7.180930 5.855477 8.284691 4.452946 30 H 6.765934 7.024751 5.780458 7.552142 4.436044 31 H 6.819881 4.607567 6.218685 2.090754 5.387305 32 H 5.536681 3.587076 5.540114 2.098258 4.076255 33 H 0.970846 3.144977 2.571903 5.888801 5.580809 34 H 3.394270 0.989108 2.956360 1.862845 4.784174 35 H 5.547385 3.100639 5.208693 0.969859 5.918780 21 22 23 24 25 21 H 0.000000 22 H 3.749127 0.000000 23 H 3.786404 2.982472 0.000000 24 H 3.882962 2.538438 4.012309 0.000000 25 H 2.946970 2.331487 4.523905 3.371004 0.000000 26 H 3.624346 4.236934 3.704560 2.629610 4.974326 27 H 4.799964 3.375890 3.059460 2.362363 5.085954 28 H 6.504317 4.725459 3.377953 6.734652 6.348748 29 H 6.093038 5.411624 3.320276 7.191776 6.673861 30 H 5.821313 4.597602 2.253202 6.042689 6.322066 31 H 3.698412 4.671513 5.431162 2.548043 4.439010 32 H 2.191150 4.072477 4.940889 2.905276 3.178515 33 H 4.610910 7.725167 6.099479 8.168181 7.228491 34 H 2.497714 5.793481 4.982969 5.055803 5.303536 35 H 3.552329 6.187065 6.275183 4.641094 5.450176 26 27 28 29 30 26 H 0.000000 27 H 2.279674 0.000000 28 H 7.034481 5.807543 0.000000 29 H 6.933503 6.211122 1.764390 0.000000 30 H 5.762822 4.697574 1.784604 1.779362 0.000000 31 H 2.412041 3.951795 8.611842 8.635315 7.655052 32 H 3.058719 4.516676 7.939657 7.832435 7.178620 33 H 6.770663 8.122904 7.910367 6.509369 7.056613 34 H 3.439150 5.438441 8.070636 7.333777 6.934712 35 H 3.501127 5.642481 9.525003 9.115783 8.453860 31 32 33 34 35 31 H 0.000000 32 H 1.773674 0.000000 33 H 7.595191 6.410234 0.000000 34 H 3.743654 2.993230 4.030698 0.000000 35 H 2.375457 2.316929 6.240630 2.327553 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298444 -0.010575 0.709719 2 6 0 0.209165 0.003353 0.455337 3 6 0 -1.777963 1.465491 0.779748 4 7 0 -2.015589 -0.772124 -0.283922 5 8 0 0.489170 0.678512 -0.770518 6 8 0 0.715594 -1.294967 0.323450 7 6 0 -1.307965 2.296559 -0.430458 8 8 0 -1.253102 2.123224 1.934025 9 6 0 -2.823281 -1.823538 0.058147 10 6 0 0.183453 2.071199 -0.763115 11 15 0 2.284298 -1.490694 -0.114777 12 8 0 -2.129611 1.882674 -1.521135 13 6 0 -3.464438 -2.554777 -1.109772 14 8 0 -3.018987 -2.156906 1.221481 15 6 0 1.159862 2.868397 0.110178 16 8 0 2.757030 -2.562132 0.994118 17 8 0 3.027791 -0.169199 0.404843 18 8 0 2.498063 -1.922099 -1.511353 19 8 0 2.479804 2.479197 -0.291483 20 1 0 -1.504155 -0.500098 1.667462 21 1 0 0.712950 0.512880 1.284742 22 1 0 -2.875256 1.475786 0.781207 23 1 0 -1.917226 -0.488511 -1.248289 24 1 0 -1.477931 3.357630 -0.193377 25 1 0 -1.591061 1.662419 2.718175 26 1 0 0.359690 2.380989 -1.800912 27 1 0 -1.862525 2.380480 -2.309511 28 1 0 -4.547039 -2.588330 -0.956050 29 1 0 -3.101604 -3.587518 -1.115473 30 1 0 -3.251320 -2.101360 -2.082453 31 1 0 0.999835 3.940108 -0.075425 32 1 0 0.994025 2.683206 1.176007 33 1 0 3.186565 -3.307104 0.543497 34 1 0 2.792921 0.653842 -0.090912 35 1 0 3.118458 2.927769 0.284303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3921076 0.3096061 0.2105582 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.5644350528 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66149736 A.U. after 10 cycles Convg = 0.6182D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000334321 RMS 0.000052779 Step number 29 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.30D+00 RLast= 7.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00298 0.00479 0.00666 0.00715 Eigenvalues --- 0.01065 0.01246 0.01361 0.01397 0.01650 Eigenvalues --- 0.01763 0.02691 0.03218 0.03304 0.03346 Eigenvalues --- 0.03715 0.04449 0.04832 0.04985 0.05166 Eigenvalues --- 0.05251 0.05553 0.05699 0.05848 0.05988 Eigenvalues --- 0.06228 0.06497 0.06787 0.07017 0.07318 Eigenvalues --- 0.07444 0.07479 0.08083 0.08527 0.10498 Eigenvalues --- 0.10606 0.11355 0.11958 0.13644 0.14461 Eigenvalues --- 0.14799 0.15554 0.15759 0.15879 0.16004 Eigenvalues --- 0.16012 0.16045 0.16062 0.16214 0.16393 Eigenvalues --- 0.16659 0.17196 0.17960 0.19297 0.20876 Eigenvalues --- 0.21307 0.22148 0.22995 0.24065 0.25087 Eigenvalues --- 0.25353 0.25465 0.26091 0.26524 0.27536 Eigenvalues --- 0.28372 0.29451 0.32587 0.34130 0.34263 Eigenvalues --- 0.34292 0.34421 0.34480 0.34501 0.34607 Eigenvalues --- 0.34665 0.34752 0.35510 0.38476 0.39481 Eigenvalues --- 0.40365 0.41361 0.42328 0.42981 0.45340 Eigenvalues --- 0.49121 0.51265 0.51374 0.51527 0.55510 Eigenvalues --- 0.62390 0.65338 0.74539 0.76018 0.78477 Eigenvalues --- 0.91047 0.93396 1.01645 1.057961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.361 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.86683 -0.70668 -0.84460 0.21262 0.58055 DIIS coeff's: 0.06277 -0.12126 -0.07888 0.01819 0.01633 DIIS coeff's: 0.00414 -0.00826 -0.00279 0.00614 -0.01223 DIIS coeff's: 0.00713 Cosine: 0.565 > 0.500 Length: 2.479 GDIIS step was calculated using 16 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00674574 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88936 -0.00001 -0.00017 0.00005 -0.00012 2.88924 R2 2.93584 -0.00002 0.00029 -0.00008 0.00021 2.93605 R3 2.72643 0.00006 0.00015 0.00009 0.00023 2.72667 R4 2.06942 -0.00000 -0.00000 -0.00003 -0.00004 2.06938 R5 2.69706 0.00013 -0.00006 0.00025 0.00019 2.69725 R6 2.64528 -0.00017 -0.00031 -0.00005 -0.00036 2.64491 R7 2.07124 -0.00004 -0.00016 0.00001 -0.00015 2.07109 R8 2.91298 -0.00002 0.00009 -0.00008 0.00002 2.91300 R9 2.69936 -0.00006 -0.00019 -0.00003 -0.00022 2.69915 R10 2.07368 0.00001 0.00003 0.00001 0.00003 2.07371 R11 2.58751 0.00013 -0.00032 0.00017 -0.00014 2.58737 R12 1.90864 0.00003 0.00009 -0.00003 0.00006 1.90869 R13 2.69450 -0.00012 -0.00018 -0.00013 -0.00032 2.69418 R14 3.10006 -0.00021 -0.00084 0.00001 -0.00082 3.09924 R15 2.91886 0.00008 0.00023 -0.00004 0.00019 2.91906 R16 2.69641 -0.00000 0.00032 -0.00022 0.00010 2.69651 R17 2.07953 0.00000 0.00000 -0.00000 0.00000 2.07953 R18 1.83357 0.00000 0.00003 -0.00000 0.00002 1.83359 R19 2.87203 -0.00003 -0.00018 0.00007 -0.00012 2.87191 R20 2.31658 -0.00002 0.00023 -0.00007 0.00016 2.31674 R21 2.89784 -0.00002 0.00011 -0.00005 0.00006 2.89790 R22 2.07358 0.00001 0.00003 0.00000 0.00003 2.07361 R23 3.04774 -0.00033 -0.00105 -0.00003 -0.00108 3.04666 R24 3.02895 0.00025 0.00107 0.00010 0.00117 3.03012 R25 2.79157 -0.00007 -0.00024 0.00005 -0.00020 2.79138 R26 1.83282 0.00001 0.00004 -0.00001 0.00003 1.83285 R27 2.06731 0.00000 -0.00006 -0.00008 -0.00014 2.06717 R28 2.06857 0.00000 0.00010 0.00005 0.00015 2.06872 R29 2.06760 0.00000 0.00005 0.00000 0.00006 2.06766 R30 2.70901 0.00008 -0.00004 0.00014 0.00010 2.70911 R31 2.07751 -0.00001 -0.00003 0.00002 -0.00001 2.07750 R32 2.06818 -0.00002 -0.00002 -0.00006 -0.00008 2.06810 R33 1.83463 -0.00004 -0.00028 0.00013 -0.00015 1.83448 R34 1.86914 -0.00014 -0.00021 0.00005 -0.00015 1.86899 R35 1.83277 -0.00000 -0.00002 0.00004 0.00001 1.83278 A1 1.87883 -0.00000 -0.00013 -0.00001 -0.00014 1.87869 A2 1.96096 -0.00001 -0.00044 0.00021 -0.00023 1.96073 A3 1.91219 0.00002 0.00064 -0.00005 0.00059 1.91278 A4 1.95965 -0.00001 -0.00001 0.00003 0.00001 1.95966 A5 1.90425 0.00000 0.00001 -0.00024 -0.00024 1.90402 A6 1.84731 -0.00000 -0.00001 0.00004 0.00003 1.84734 A7 1.91841 -0.00001 0.00004 -0.00008 -0.00004 1.91837 A8 1.94330 0.00006 0.00013 0.00024 0.00037 1.94368 A9 1.90874 -0.00001 -0.00020 0.00010 -0.00010 1.90864 A10 1.86174 -0.00004 -0.00002 -0.00014 -0.00016 1.86158 A11 1.91757 0.00002 -0.00000 -0.00022 -0.00022 1.91735 A12 1.91365 -0.00002 0.00006 0.00009 0.00014 1.91379 A13 1.96355 -0.00001 -0.00029 0.00019 -0.00010 1.96345 A14 1.93959 -0.00001 0.00005 -0.00000 0.00004 1.93964 A15 1.89401 0.00001 0.00026 -0.00021 0.00005 1.89406 A16 1.84848 0.00004 0.00041 -0.00006 0.00034 1.84882 A17 1.87640 -0.00003 -0.00026 0.00005 -0.00021 1.87619 A18 1.94124 0.00000 -0.00018 0.00005 -0.00013 1.94110 A19 2.12524 0.00001 -0.00006 -0.00015 -0.00013 2.12510 A20 2.04987 0.00002 0.00007 -0.00006 0.00008 2.04995 A21 2.10784 -0.00003 -0.00062 0.00018 -0.00037 2.10748 A22 1.99932 0.00001 -0.00054 0.00005 -0.00048 1.99884 A23 2.07348 -0.00008 0.00044 0.00007 0.00050 2.07398 A24 1.96582 0.00003 -0.00011 -0.00009 -0.00021 1.96561 A25 1.84227 -0.00004 -0.00021 0.00005 -0.00016 1.84211 A26 1.87928 0.00000 0.00007 0.00004 0.00012 1.87939 A27 1.92737 0.00001 -0.00010 0.00007 -0.00003 1.92734 A28 1.91369 -0.00001 0.00040 -0.00004 0.00037 1.91406 A29 1.93417 0.00001 -0.00008 -0.00003 -0.00011 1.93405 A30 1.88220 0.00001 -0.00005 0.00010 0.00005 1.88225 A31 2.01122 0.00001 0.00018 -0.00006 0.00012 2.01134 A32 2.14131 -0.00001 0.00009 -0.00015 -0.00006 2.14125 A33 2.13065 -0.00000 -0.00027 0.00020 -0.00006 2.13059 A34 1.92906 -0.00003 -0.00060 0.00018 -0.00043 1.92864 A35 1.95434 0.00014 0.00113 0.00024 0.00137 1.95570 A36 1.80946 -0.00002 0.00011 -0.00008 0.00003 1.80950 A37 2.00018 -0.00009 -0.00050 -0.00022 -0.00072 1.99946 A38 1.89397 0.00005 0.00007 0.00020 0.00027 1.89424 A39 1.86458 -0.00004 -0.00016 -0.00032 -0.00048 1.86409 A40 1.74760 0.00004 0.00046 0.00016 0.00062 1.74821 A41 1.83236 -0.00013 -0.00024 -0.00013 -0.00038 1.83199 A42 2.01060 0.00006 -0.00007 0.00008 -0.00000 2.01060 A43 1.76080 0.00005 -0.00015 -0.00001 -0.00015 1.76065 A44 1.99719 -0.00003 0.00032 -0.00012 0.00020 1.99740 A45 2.07160 0.00002 -0.00022 0.00002 -0.00020 2.07140 A46 1.89007 -0.00000 -0.00001 -0.00014 -0.00015 1.88992 A47 1.90102 -0.00002 -0.00040 0.00009 -0.00030 1.90072 A48 1.89452 0.00002 0.00041 -0.00005 0.00036 1.89488 A49 1.98406 0.00001 0.00020 -0.00016 0.00004 1.98410 A50 1.87529 -0.00000 -0.00006 0.00013 0.00007 1.87537 A51 1.90751 -0.00000 0.00008 0.00016 0.00025 1.90776 A52 1.89841 -0.00001 -0.00026 -0.00015 -0.00041 1.89800 A53 1.86039 -0.00000 0.00039 -0.00007 0.00032 1.86071 A54 1.89437 -0.00004 -0.00069 0.00012 -0.00058 1.89379 A55 1.94997 0.00005 0.00040 0.00002 0.00042 1.95039 A56 1.92985 0.00001 -0.00019 0.00016 -0.00004 1.92981 A57 1.94598 -0.00002 0.00010 -0.00025 -0.00015 1.94583 A58 1.88316 -0.00000 -0.00003 0.00003 0.00001 1.88317 A59 1.89687 -0.00000 0.00071 -0.00012 0.00059 1.89746 A60 1.99699 0.00010 0.00028 -0.00002 0.00026 1.99726 A61 1.89063 -0.00000 -0.00000 -0.00007 -0.00007 1.89056 D1 -1.04010 0.00000 -0.00017 0.00009 -0.00008 -1.04017 D2 -3.09922 0.00002 -0.00025 0.00017 -0.00008 -3.09930 D3 1.06645 0.00001 -0.00027 -0.00016 -0.00044 1.06602 D4 1.12632 -0.00001 -0.00058 0.00026 -0.00031 1.12601 D5 -0.93280 0.00001 -0.00066 0.00034 -0.00032 -0.93312 D6 -3.05031 -0.00000 -0.00068 0.00001 -0.00067 -3.05099 D7 -3.10877 -0.00001 -0.00045 0.00041 -0.00004 -3.10880 D8 1.11530 0.00001 -0.00053 0.00049 -0.00004 1.11526 D9 -1.00222 0.00000 -0.00055 0.00016 -0.00039 -1.00261 D10 0.89279 0.00002 -0.00013 0.00003 -0.00011 0.89268 D11 -1.17664 -0.00001 -0.00048 -0.00002 -0.00050 -1.17714 D12 2.96677 -0.00002 -0.00046 0.00006 -0.00040 2.96638 D13 -1.27442 0.00004 0.00054 -0.00026 0.00028 -1.27414 D14 2.93934 0.00000 0.00018 -0.00030 -0.00012 2.93922 D15 0.79956 -0.00000 0.00021 -0.00022 -0.00001 0.79955 D16 2.96655 0.00004 0.00056 -0.00018 0.00038 2.96693 D17 0.89712 0.00001 0.00020 -0.00022 -0.00002 0.89711 D18 -1.24265 0.00001 0.00023 -0.00014 0.00009 -1.24256 D19 2.14934 0.00000 0.01283 0.00201 0.01485 2.16419 D20 -1.01539 0.00001 -0.00143 0.00082 -0.00061 -1.01600 D21 -2.01296 -0.00001 0.01232 0.00218 0.01451 -1.99845 D22 1.10549 0.00000 -0.00194 0.00098 -0.00096 1.10454 D23 0.06300 -0.00001 0.01231 0.00193 0.01425 0.07725 D24 -3.10173 -0.00000 -0.00195 0.00074 -0.00121 -3.10294 D25 1.15563 0.00002 0.00107 -0.00014 0.00093 1.15656 D26 -3.01857 0.00006 0.00125 0.00002 0.00126 -3.01731 D27 -0.94558 0.00003 0.00129 -0.00008 0.00122 -0.94437 D28 3.02753 0.00003 0.00578 -0.00011 0.00567 3.03320 D29 0.93453 0.00003 0.00566 -0.00006 0.00561 0.94014 D30 -1.14101 0.00004 0.00565 0.00024 0.00589 -1.13512 D31 -0.80072 -0.00002 -0.00065 0.00016 -0.00049 -0.80121 D32 1.30365 -0.00002 -0.00097 0.00022 -0.00074 1.30291 D33 -2.91273 -0.00003 -0.00113 0.00023 -0.00090 -2.91363 D34 1.32142 -0.00001 -0.00050 0.00023 -0.00027 1.32115 D35 -2.85738 -0.00002 -0.00082 0.00029 -0.00052 -2.85791 D36 -0.79058 -0.00002 -0.00098 0.00030 -0.00068 -0.79126 D37 -2.88498 -0.00000 -0.00063 0.00027 -0.00036 -2.88534 D38 -0.78061 -0.00000 -0.00094 0.00034 -0.00061 -0.78121 D39 1.28619 -0.00001 -0.00111 0.00035 -0.00076 1.28543 D40 -1.08096 0.00000 0.00189 -0.00048 0.00141 -1.07955 D41 3.06474 -0.00000 0.00196 -0.00067 0.00129 3.06603 D42 1.03129 0.00001 0.00213 -0.00071 0.00141 1.03270 D43 -3.10190 0.00000 -0.00508 0.00032 -0.00476 -3.10666 D44 0.03909 -0.00001 -0.00727 -0.00044 -0.00771 0.03138 D45 0.06359 -0.00001 0.00964 0.00156 0.01120 0.07479 D46 -3.07860 -0.00002 0.00745 0.00079 0.00824 -3.07036 D47 -1.01270 0.00000 -0.00149 0.00014 -0.00135 -1.01406 D48 1.24023 -0.00003 -0.00174 0.00018 -0.00156 1.23867 D49 -3.03922 -0.00003 -0.00135 -0.00013 -0.00148 -3.04070 D50 2.29680 0.00005 -0.00326 -0.00002 -0.00328 2.29352 D51 0.47701 0.00002 -0.00319 -0.00004 -0.00322 0.47378 D52 -1.83513 0.00006 -0.00260 -0.00001 -0.00261 -1.83775 D53 0.81623 0.00002 0.00149 -0.00023 0.00126 0.81749 D54 -1.41177 -0.00007 0.00087 -0.00053 0.00034 -1.41144 D55 2.78942 0.00000 0.00135 -0.00012 0.00122 2.79064 D56 -1.23858 0.00005 0.00188 -0.00028 0.00160 -1.23698 D57 2.81660 -0.00004 0.00126 -0.00058 0.00068 2.81728 D58 0.73461 0.00003 0.00174 -0.00017 0.00157 0.73617 D59 2.90846 0.00003 0.00178 -0.00026 0.00152 2.90998 D60 0.68046 -0.00005 0.00116 -0.00057 0.00060 0.68105 D61 -1.40154 0.00002 0.00164 -0.00016 0.00148 -1.40006 D62 -3.13612 0.00005 0.00288 0.00289 0.00576 -3.13036 D63 -1.00678 0.00006 0.00256 0.00285 0.00541 -1.00138 D64 1.11731 0.00007 0.00295 0.00283 0.00577 1.12308 D65 -2.20085 -0.00005 -0.01432 -0.00522 -0.01953 -2.22038 D66 2.04555 -0.00004 -0.01426 -0.00539 -0.01965 2.02589 D67 -0.06947 -0.00006 -0.01436 -0.00505 -0.01941 -0.08888 D68 0.94134 -0.00003 -0.01214 -0.00446 -0.01660 0.92474 D69 -1.09545 -0.00003 -0.01208 -0.00463 -0.01672 -1.11217 D70 3.07272 -0.00005 -0.01218 -0.00429 -0.01648 3.05624 D71 0.87319 0.00001 -0.00145 -0.00007 -0.00152 0.87167 D72 2.95224 0.00000 -0.00184 0.00014 -0.00169 2.95055 D73 -1.25660 0.00000 -0.00207 0.00027 -0.00180 -1.25840 D74 3.08828 0.00001 -0.00172 0.00021 -0.00152 3.08676 D75 -1.11585 -0.00000 -0.00211 0.00042 -0.00169 -1.11754 D76 0.95850 0.00000 -0.00234 0.00055 -0.00180 0.95670 D77 -1.09653 -0.00001 -0.00206 0.00009 -0.00197 -1.09849 D78 0.98253 -0.00002 -0.00244 0.00031 -0.00214 0.98039 D79 3.05687 -0.00002 -0.00268 0.00044 -0.00225 3.05463 D80 2.24516 0.00005 -0.00061 -0.00053 -0.00115 2.24401 D81 -2.16058 -0.00007 -0.00079 -0.00063 -0.00142 -2.16200 D82 0.08455 -0.00002 -0.00098 -0.00068 -0.00166 0.08289 D83 -1.22351 0.00002 0.00222 -0.00019 0.00203 -1.22148 D84 -3.03348 0.00000 0.00185 -0.00033 0.00152 -3.03196 D85 1.05353 -0.00000 0.00168 -0.00018 0.00151 1.05504 D86 -3.08014 -0.00004 -0.00078 -0.00059 -0.00137 -3.08151 D87 1.14725 0.00000 -0.00007 -0.00078 -0.00085 1.14640 D88 -0.94783 0.00001 0.00002 -0.00076 -0.00073 -0.94857 Item Value Threshold Converged? Maximum Force 0.000334 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.037203 0.010000 NO RMS Displacement 0.006741 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528922 0.000000 3 C 1.553691 2.488237 0.000000 4 N 1.442891 2.469151 2.489137 0.000000 5 O 2.421048 1.427321 2.856908 2.934740 0.000000 6 O 2.419857 1.399629 3.747796 2.846561 2.267532 7 C 2.573524 2.888514 1.541493 3.152544 2.441601 8 O 2.460538 2.969797 1.428327 3.726192 3.527005 9 C 2.456882 3.567897 3.519587 1.369176 4.236987 10 C 2.949394 2.399838 2.567887 3.626367 1.425698 11 P 3.963303 2.619647 5.103145 4.365011 2.894057 12 O 3.041085 3.591767 2.364599 2.930200 2.977162 13 C 3.804709 4.747523 4.746103 2.441090 5.122920 14 O 2.797710 3.966263 3.845749 2.278272 4.935902 15 C 3.832537 3.038319 3.322786 4.846781 2.454803 16 O 4.797400 3.654206 6.066349 5.254861 4.332921 17 O 4.338123 2.823190 5.087658 5.126331 2.926205 18 O 4.798882 3.580626 5.920012 4.822801 3.372391 19 O 4.633270 3.440360 4.504743 5.547807 2.727735 20 H 1.095069 2.158640 2.173969 2.035665 3.362750 21 H 2.156287 1.095975 2.713771 3.399384 2.073902 22 H 2.168259 3.433286 1.097360 2.632085 3.789567 23 H 2.108529 2.768859 2.819540 1.010038 2.716544 24 H 3.491985 3.810458 2.148858 4.165441 3.373448 25 H 2.629716 3.333121 1.957289 3.888134 4.179019 26 H 3.843988 3.281075 3.474116 4.229981 1.994113 27 H 3.889976 4.189572 3.222896 3.747051 3.280342 28 H 4.472756 5.604628 5.206548 3.193271 6.013734 29 H 4.397668 5.130332 5.548658 3.123101 5.584272 30 H 3.998650 4.787738 4.798061 2.555951 4.848758 31 H 4.637543 4.050404 3.816960 5.598215 3.373945 32 H 3.567900 2.885514 3.051993 4.809510 2.841831 33 H 5.566948 4.452238 6.888727 5.846550 4.991193 34 H 4.219874 2.718172 4.721053 5.019720 2.404877 35 H 5.321506 4.128647 5.132828 6.354045 3.619116 6 7 8 9 10 6 O 0.000000 7 C 4.190370 0.000000 8 O 4.260752 2.371686 0.000000 9 C 3.599641 4.411611 4.638235 0.000000 10 C 3.576340 1.544699 3.056287 4.988212 0.000000 11 P 1.640047 5.230897 5.454729 5.135565 4.187385 12 O 4.645928 1.426931 3.572848 4.080114 2.441500 13 C 4.606423 5.347227 5.998437 1.519749 5.901878 14 O 3.952136 5.041492 4.676651 1.225964 5.662505 15 C 4.192255 2.589777 3.114033 6.154988 1.533504 16 O 2.494460 6.492193 6.233853 5.719628 5.583815 17 O 2.572751 5.056996 5.086700 6.100072 3.805118 18 O 2.633352 5.787963 6.505138 5.567803 4.679033 19 O 4.209964 3.794693 4.358508 6.841164 2.379872 20 H 2.714613 3.501498 2.648602 2.466521 3.920062 21 H 2.047410 3.194159 2.622917 4.416795 2.626013 22 H 4.558734 2.144205 2.092557 3.367349 3.477735 23 H 3.171240 2.965495 4.169958 2.075803 3.346915 24 H 5.169632 1.100440 2.470587 5.351699 2.177446 25 H 4.449094 3.224544 0.970295 4.549028 3.928399 26 H 4.260222 2.160472 4.076421 5.592321 1.097308 27 H 5.199585 1.960932 4.295430 4.910812 2.580837 28 H 5.579595 5.885732 6.432720 2.140891 6.648052 29 H 4.684890 6.180257 6.726275 2.137197 6.547417 30 H 4.724962 5.077487 6.156559 2.200579 5.564652 31 H 5.257674 2.855022 3.523721 6.915866 2.151855 32 H 4.079726 2.832542 2.434672 6.011223 2.189304 33 H 3.193794 7.249379 7.146803 6.224571 6.297987 34 H 2.877353 4.430397 4.752736 6.148013 3.045263 35 H 4.858722 4.527656 4.739155 7.614800 3.232169 11 12 13 14 15 11 P 0.000000 12 O 5.732847 0.000000 13 C 5.947264 4.644138 0.000000 14 O 5.526625 4.953518 2.406520 0.000000 15 C 4.507906 3.801627 7.231550 6.629254 0.000000 16 O 1.612223 7.068189 6.584021 5.812373 5.728401 17 O 1.603473 5.876112 7.092915 6.428980 3.577490 18 O 1.477133 5.996985 6.032693 6.182506 5.232539 19 O 3.978193 4.808459 7.836872 7.353252 1.433600 20 H 4.301342 4.028692 3.972329 2.289348 4.567762 21 H 2.902898 4.221244 5.713642 4.595338 2.668783 22 H 6.019114 2.453950 4.481128 3.647242 4.320044 23 H 4.469998 2.394688 2.585108 3.177330 4.752324 24 H 6.138659 2.088777 6.296896 5.888239 2.699728 25 H 5.740017 4.279211 5.990320 4.334466 3.976401 26 H 4.643878 2.554988 6.283601 6.414509 2.128076 27 H 6.081123 0.969903 5.316263 5.854690 3.900919 28 H 6.985847 5.114429 1.093900 2.689243 7.971865 29 H 5.876532 5.557986 1.094718 2.747480 7.828363 30 H 5.930462 4.165801 1.094156 3.312209 6.999693 31 H 5.581126 4.014261 7.947326 7.413954 1.099368 32 H 4.556582 4.203102 7.249154 6.287198 1.094391 33 H 2.132151 7.712152 6.914026 6.367220 6.513979 34 H 2.204834 5.272455 7.115880 6.596944 2.757783 35 H 4.514304 5.647828 8.684631 8.029061 1.967221 16 17 18 19 20 16 O 0.000000 17 O 2.479130 0.000000 18 O 2.598460 2.650782 0.000000 19 O 5.209071 2.791936 4.566449 0.000000 20 H 4.777644 4.713121 5.306903 5.345091 0.000000 21 H 3.700393 2.563956 4.113059 3.074918 2.467885 22 H 6.930812 6.137420 6.762438 5.551778 2.563007 23 H 5.585801 5.226538 4.658188 5.391247 2.945056 24 H 7.373821 5.752574 6.743425 4.055577 4.283295 25 H 6.296036 5.474539 6.888244 5.125152 2.404936 26 H 6.165660 4.302217 4.818757 2.605355 4.879377 27 H 7.525443 6.144910 6.179201 4.788161 4.921538 28 H 7.573552 8.079427 7.121443 8.696339 4.529931 29 H 6.323736 7.188327 5.871166 8.283884 4.450558 30 H 6.789480 7.043288 5.812567 7.560003 4.437109 31 H 6.819128 4.606857 6.219394 2.090771 5.387461 32 H 5.536284 3.586256 5.541635 2.098166 4.076246 33 H 0.970765 3.145680 2.572018 5.888539 5.577330 34 H 3.394016 0.989027 2.957349 1.861649 4.781339 35 H 5.547263 3.100278 5.207700 0.969865 5.917897 21 22 23 24 25 21 H 0.000000 22 H 3.748793 0.000000 23 H 3.786326 2.982127 0.000000 24 H 3.882817 2.538063 4.011614 0.000000 25 H 2.946210 2.331817 4.523495 3.371986 0.000000 26 H 3.623137 4.237322 3.705687 2.629597 4.974091 27 H 4.796210 3.376862 3.054883 2.364294 5.086630 28 H 6.510167 4.721231 3.385555 6.733204 6.345692 29 H 6.093395 5.400803 3.311958 7.181455 6.667764 30 H 5.828072 4.584975 2.254187 6.033051 6.316013 31 H 3.698059 4.671050 5.430860 2.548155 4.439205 32 H 2.192291 4.070616 4.941385 2.904015 3.176228 33 H 4.607663 7.723527 6.102965 8.168218 7.222172 34 H 2.492379 5.791561 4.985560 5.055323 5.297613 35 H 3.550857 6.185775 6.276255 4.640886 5.447257 26 27 28 29 30 26 H 0.000000 27 H 2.277427 0.000000 28 H 7.041736 5.807505 0.000000 29 H 6.928662 6.195760 1.764442 0.000000 30 H 5.765616 4.685018 1.784722 1.779189 0.000000 31 H 2.410323 3.951104 8.614596 8.629648 7.653818 32 H 3.058576 4.515104 7.942845 7.829916 7.180536 33 H 6.773710 8.120770 7.926643 6.525239 7.084234 34 H 3.441733 5.436912 8.081960 7.338622 6.950706 35 H 3.501486 5.641191 9.532158 9.116121 8.461944 31 32 33 34 35 31 H 0.000000 32 H 1.773639 0.000000 33 H 7.595134 6.410321 0.000000 34 H 3.742487 2.991676 4.031542 0.000000 35 H 2.375114 2.317014 6.240966 2.326464 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295515 -0.014420 0.708703 2 6 0 0.211624 0.000854 0.451991 3 6 0 -1.775812 1.461401 0.780964 4 7 0 -2.013472 -0.775340 -0.285014 5 8 0 0.489181 0.677439 -0.773749 6 8 0 0.719208 -1.296594 0.318029 7 6 0 -1.307985 2.293870 -0.429132 8 8 0 -1.250136 2.118087 1.935323 9 6 0 -2.833150 -1.816914 0.058344 10 6 0 0.183370 2.069915 -0.763497 11 15 0 2.289129 -1.490871 -0.114822 12 8 0 -2.130439 1.879705 -1.519164 13 6 0 -3.478904 -2.545358 -1.108707 14 8 0 -3.033140 -2.146119 1.222224 15 6 0 1.159228 2.867325 0.110272 16 8 0 2.759938 -2.561249 0.995084 17 8 0 3.029416 -0.167884 0.407486 18 8 0 2.507959 -1.921482 -1.510749 19 8 0 2.479666 2.478863 -0.290662 20 1 0 -1.499999 -0.504931 1.666180 21 1 0 0.716167 0.510268 1.280904 22 1 0 -2.873125 1.471132 0.783737 23 1 0 -1.917141 -0.490131 -1.249147 24 1 0 -1.478983 3.354604 -0.191284 25 1 0 -1.585931 1.655439 2.719333 26 1 0 0.358858 2.381730 -1.800830 27 1 0 -1.861214 2.374582 -2.308674 28 1 0 -4.560177 -2.584272 -0.947616 29 1 0 -3.111680 -3.576557 -1.122200 30 1 0 -3.274249 -2.086442 -2.080659 31 1 0 0.998597 3.938859 -0.075797 32 1 0 0.993227 2.682453 1.176086 33 1 0 3.190873 -3.306354 0.546199 34 1 0 2.794048 0.655200 -0.087802 35 1 0 3.117731 2.928706 0.284798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3929612 0.3086382 0.2103544 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.3365646975 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66150300 A.U. after 10 cycles Convg = 0.4519D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000141914 RMS 0.000026896 Step number 30 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.55D+00 RLast= 5.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00295 0.00475 0.00631 0.00677 Eigenvalues --- 0.00962 0.01088 0.01359 0.01394 0.01580 Eigenvalues --- 0.01818 0.02698 0.03266 0.03333 0.03412 Eigenvalues --- 0.03617 0.04432 0.04832 0.04992 0.05168 Eigenvalues --- 0.05285 0.05550 0.05682 0.05858 0.05982 Eigenvalues --- 0.06259 0.06542 0.06758 0.07056 0.07310 Eigenvalues --- 0.07445 0.07463 0.08083 0.08515 0.10310 Eigenvalues --- 0.10604 0.11354 0.11986 0.13530 0.14474 Eigenvalues --- 0.14868 0.15560 0.15809 0.15863 0.16002 Eigenvalues --- 0.16010 0.16036 0.16061 0.16198 0.16403 Eigenvalues --- 0.16659 0.17185 0.17830 0.19325 0.20854 Eigenvalues --- 0.21358 0.22237 0.22953 0.24016 0.25151 Eigenvalues --- 0.25352 0.25524 0.26105 0.26523 0.27350 Eigenvalues --- 0.28379 0.29512 0.33346 0.34141 0.34219 Eigenvalues --- 0.34287 0.34431 0.34481 0.34501 0.34608 Eigenvalues --- 0.34665 0.34751 0.35492 0.37764 0.39195 Eigenvalues --- 0.40295 0.41408 0.42373 0.42504 0.45228 Eigenvalues --- 0.47863 0.51260 0.51374 0.51534 0.55651 Eigenvalues --- 0.62388 0.65398 0.74392 0.77352 0.78867 Eigenvalues --- 0.91996 0.93514 1.01625 1.088181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.304 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.00033 -1.32725 0.00788 0.37838 0.32651 DIIS coeff's: -0.33535 -0.14497 0.03584 0.10088 -0.02990 DIIS coeff's: -0.01694 0.00261 -0.00311 0.00576 -0.00234 DIIS coeff's: 0.00634 -0.00965 0.00497 Cosine: 0.915 > 0.500 Length: 1.628 GDIIS step was calculated using 18 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00331662 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88924 -0.00002 -0.00002 -0.00017 -0.00019 2.88906 R2 2.93605 -0.00000 0.00009 0.00009 0.00017 2.93623 R3 2.72667 -0.00000 0.00019 -0.00013 0.00006 2.72672 R4 2.06938 -0.00000 -0.00002 -0.00002 -0.00004 2.06934 R5 2.69725 0.00012 0.00033 0.00011 0.00045 2.69769 R6 2.64491 -0.00006 -0.00022 -0.00009 -0.00031 2.64460 R7 2.07109 -0.00001 -0.00009 -0.00003 -0.00012 2.07097 R8 2.91300 -0.00000 -0.00003 0.00006 0.00003 2.91302 R9 2.69915 -0.00002 -0.00018 0.00008 -0.00010 2.69905 R10 2.07371 0.00001 0.00003 0.00000 0.00003 2.07374 R11 2.58737 0.00013 0.00011 0.00004 0.00015 2.58752 R12 1.90869 -0.00000 -0.00002 -0.00000 -0.00002 1.90868 R13 2.69418 -0.00007 -0.00033 -0.00007 -0.00040 2.69378 R14 3.09924 0.00004 -0.00031 -0.00000 -0.00031 3.09893 R15 2.91906 0.00003 0.00023 -0.00005 0.00018 2.91923 R16 2.69651 -0.00001 -0.00009 0.00003 -0.00006 2.69645 R17 2.07953 0.00001 0.00002 0.00001 0.00003 2.07956 R18 1.83359 -0.00001 0.00001 -0.00001 -0.00000 1.83359 R19 2.87191 -0.00001 -0.00006 -0.00002 -0.00008 2.87183 R20 2.31674 -0.00005 0.00002 -0.00001 0.00002 2.31675 R21 2.89790 -0.00002 -0.00003 0.00001 -0.00002 2.89789 R22 2.07361 0.00002 0.00001 0.00007 0.00009 2.07370 R23 3.04666 0.00001 -0.00044 -0.00002 -0.00046 3.04620 R24 3.03012 -0.00014 0.00053 -0.00009 0.00044 3.03057 R25 2.79138 0.00004 -0.00008 0.00005 -0.00004 2.79134 R26 1.83285 0.00001 0.00002 0.00001 0.00003 1.83288 R27 2.06717 -0.00001 -0.00007 -0.00006 -0.00013 2.06704 R28 2.06872 0.00001 0.00007 0.00005 0.00012 2.06884 R29 2.06766 -0.00000 0.00002 0.00000 0.00002 2.06768 R30 2.70911 0.00005 0.00021 0.00001 0.00022 2.70933 R31 2.07750 -0.00001 0.00003 -0.00007 -0.00004 2.07746 R32 2.06810 -0.00000 -0.00010 0.00005 -0.00005 2.06805 R33 1.83448 0.00003 -0.00002 0.00002 -0.00000 1.83448 R34 1.86899 -0.00006 -0.00012 -0.00003 -0.00016 1.86883 R35 1.83278 -0.00000 0.00005 -0.00005 0.00001 1.83278 A1 1.87869 0.00000 -0.00005 0.00010 0.00005 1.87873 A2 1.96073 -0.00000 -0.00005 -0.00012 -0.00017 1.96056 A3 1.91278 0.00000 0.00030 0.00005 0.00035 1.91313 A4 1.95966 0.00001 -0.00001 0.00014 0.00013 1.95979 A5 1.90402 -0.00000 -0.00024 0.00001 -0.00023 1.90379 A6 1.84734 -0.00001 0.00005 -0.00018 -0.00014 1.84721 A7 1.91837 -0.00002 -0.00027 0.00009 -0.00019 1.91818 A8 1.94368 -0.00002 0.00034 -0.00011 0.00023 1.94391 A9 1.90864 0.00000 -0.00006 0.00005 -0.00001 1.90863 A10 1.86158 0.00003 0.00008 -0.00009 -0.00001 1.86157 A11 1.91735 0.00000 -0.00010 -0.00003 -0.00013 1.91722 A12 1.91379 0.00000 0.00001 0.00009 0.00010 1.91389 A13 1.96345 0.00001 0.00010 0.00001 0.00011 1.96356 A14 1.93964 -0.00001 -0.00010 0.00009 -0.00001 1.93962 A15 1.89406 0.00000 0.00002 -0.00018 -0.00016 1.89390 A16 1.84882 0.00001 0.00017 0.00004 0.00021 1.84903 A17 1.87619 -0.00001 -0.00018 0.00006 -0.00011 1.87608 A18 1.94110 0.00001 -0.00000 -0.00003 -0.00003 1.94107 A19 2.12510 -0.00001 -0.00011 0.00004 -0.00005 2.12505 A20 2.04995 0.00000 0.00007 -0.00009 -0.00000 2.04995 A21 2.10748 0.00000 -0.00014 0.00003 -0.00010 2.10738 A22 1.99884 0.00001 -0.00032 0.00009 -0.00023 1.99861 A23 2.07398 0.00010 0.00032 -0.00008 0.00023 2.07422 A24 1.96561 0.00000 -0.00022 -0.00003 -0.00026 1.96535 A25 1.84211 -0.00001 -0.00000 -0.00003 -0.00003 1.84208 A26 1.87939 -0.00000 0.00002 -0.00005 -0.00002 1.87937 A27 1.92734 0.00000 0.00008 0.00010 0.00018 1.92752 A28 1.91406 0.00000 0.00022 -0.00008 0.00014 1.91420 A29 1.93405 -0.00000 -0.00011 0.00009 -0.00002 1.93403 A30 1.88225 0.00000 -0.00001 0.00006 0.00005 1.88230 A31 2.01134 -0.00002 0.00007 -0.00015 -0.00009 2.01126 A32 2.14125 0.00000 -0.00013 0.00011 -0.00002 2.14123 A33 2.13059 0.00002 0.00006 0.00004 0.00010 2.13069 A34 1.92864 -0.00001 -0.00025 -0.00001 -0.00027 1.92837 A35 1.95570 0.00003 0.00097 -0.00027 0.00069 1.95640 A36 1.80950 0.00000 0.00013 0.00003 0.00017 1.80966 A37 1.99946 -0.00002 -0.00065 0.00015 -0.00050 1.99896 A38 1.89424 0.00001 0.00030 0.00000 0.00031 1.89455 A39 1.86409 -0.00001 -0.00043 0.00010 -0.00033 1.86376 A40 1.74821 -0.00002 0.00022 -0.00006 0.00016 1.74838 A41 1.83199 0.00001 -0.00042 0.00015 -0.00027 1.83171 A42 2.01060 0.00002 0.00037 -0.00019 0.00018 2.01078 A43 1.76065 0.00003 0.00006 0.00008 0.00013 1.76078 A44 1.99740 -0.00004 -0.00018 0.00002 -0.00016 1.99724 A45 2.07140 0.00001 -0.00006 0.00003 -0.00003 2.07137 A46 1.88992 0.00001 -0.00007 0.00008 0.00001 1.88993 A47 1.90072 0.00000 -0.00008 -0.00002 -0.00010 1.90061 A48 1.89488 0.00000 0.00014 0.00006 0.00019 1.89507 A49 1.98410 -0.00001 -0.00006 -0.00009 -0.00015 1.98395 A50 1.87537 0.00000 0.00008 0.00008 0.00016 1.87553 A51 1.90776 0.00001 0.00009 0.00014 0.00022 1.90798 A52 1.89800 -0.00000 -0.00015 -0.00015 -0.00030 1.89769 A53 1.86071 -0.00004 0.00013 -0.00012 0.00001 1.86072 A54 1.89379 -0.00001 -0.00044 0.00003 -0.00041 1.89338 A55 1.95039 0.00003 0.00041 0.00003 0.00044 1.95083 A56 1.92981 0.00001 0.00003 -0.00012 -0.00009 1.92973 A57 1.94583 0.00001 -0.00023 0.00019 -0.00003 1.94580 A58 1.88317 -0.00000 0.00008 -0.00002 0.00006 1.88323 A59 1.89746 -0.00003 0.00009 -0.00002 0.00008 1.89753 A60 1.99726 0.00006 0.00034 0.00012 0.00046 1.99771 A61 1.89056 0.00000 -0.00013 0.00006 -0.00006 1.89050 D1 -1.04017 0.00001 -0.00008 0.00033 0.00025 -1.03993 D2 -3.09930 -0.00001 -0.00022 0.00046 0.00023 -3.09907 D3 1.06602 0.00000 -0.00041 0.00038 -0.00004 1.06598 D4 1.12601 0.00002 -0.00016 0.00049 0.00034 1.12635 D5 -0.93312 0.00001 -0.00030 0.00062 0.00032 -0.93279 D6 -3.05099 0.00001 -0.00049 0.00054 0.00005 -3.05093 D7 -3.10880 0.00001 0.00007 0.00022 0.00029 -3.10851 D8 1.11526 -0.00001 -0.00007 0.00035 0.00028 1.11554 D9 -1.00261 0.00000 -0.00026 0.00027 0.00001 -1.00260 D10 0.89268 0.00001 -0.00013 -0.00014 -0.00027 0.89241 D11 -1.17714 0.00000 -0.00033 -0.00027 -0.00060 -1.17774 D12 2.96638 0.00000 -0.00028 -0.00017 -0.00045 2.96593 D13 -1.27414 0.00001 -0.00003 -0.00015 -0.00018 -1.27433 D14 2.93922 -0.00000 -0.00024 -0.00028 -0.00051 2.93871 D15 0.79955 0.00000 -0.00018 -0.00018 -0.00036 0.79919 D16 2.96693 0.00002 0.00007 -0.00002 0.00005 2.96698 D17 0.89711 0.00000 -0.00014 -0.00014 -0.00028 0.89683 D18 -1.24256 0.00001 -0.00008 -0.00005 -0.00013 -1.24268 D19 2.16419 -0.00003 0.00578 0.00066 0.00644 2.17063 D20 -1.01600 0.00001 0.00211 0.00014 0.00225 -1.01375 D21 -1.99845 -0.00002 0.00568 0.00080 0.00647 -1.99198 D22 1.10454 0.00001 0.00201 0.00028 0.00229 1.10683 D23 0.07725 -0.00002 0.00541 0.00078 0.00619 0.08344 D24 -3.10294 0.00001 0.00174 0.00026 0.00201 -3.10094 D25 1.15656 0.00001 0.00087 -0.00023 0.00065 1.15721 D26 -3.01731 -0.00001 0.00118 -0.00037 0.00081 -3.01650 D27 -0.94437 0.00002 0.00118 -0.00033 0.00086 -0.94351 D28 3.03320 -0.00002 0.00111 -0.00034 0.00077 3.03397 D29 0.94014 -0.00001 0.00120 -0.00033 0.00087 0.94101 D30 -1.13512 -0.00003 0.00126 -0.00029 0.00098 -1.13415 D31 -0.80121 0.00000 -0.00005 -0.00004 -0.00009 -0.80131 D32 1.30291 0.00001 -0.00008 0.00004 -0.00004 1.30287 D33 -2.91363 0.00000 -0.00020 0.00011 -0.00009 -2.91372 D34 1.32115 -0.00000 -0.00001 0.00010 0.00009 1.32125 D35 -2.85791 0.00000 -0.00004 0.00019 0.00015 -2.85776 D36 -0.79126 -0.00000 -0.00016 0.00026 0.00009 -0.79117 D37 -2.88534 0.00001 -0.00001 0.00012 0.00011 -2.88522 D38 -0.78121 0.00001 -0.00004 0.00021 0.00017 -0.78105 D39 1.28543 0.00000 -0.00017 0.00028 0.00011 1.28554 D40 -1.07955 -0.00001 -0.00020 -0.00052 -0.00072 -1.08027 D41 3.06603 -0.00002 -0.00037 -0.00061 -0.00098 3.06506 D42 1.03270 -0.00001 -0.00025 -0.00070 -0.00095 1.03175 D43 -3.10666 0.00002 -0.00104 0.00027 -0.00077 -3.10743 D44 0.03138 0.00002 -0.00210 -0.00009 -0.00218 0.02920 D45 0.07479 -0.00002 0.00274 0.00081 0.00355 0.07834 D46 -3.07036 -0.00002 0.00169 0.00045 0.00214 -3.06822 D47 -1.01406 -0.00000 -0.00115 -0.00001 -0.00115 -1.01520 D48 1.23867 -0.00001 -0.00145 -0.00004 -0.00149 1.23718 D49 -3.04070 -0.00001 -0.00145 -0.00002 -0.00147 -3.04217 D50 2.29352 0.00005 0.00054 0.00029 0.00083 2.29435 D51 0.47378 0.00002 0.00051 0.00019 0.00071 0.47449 D52 -1.83775 -0.00001 0.00067 0.00017 0.00084 -1.83691 D53 0.81749 0.00000 0.00070 0.00015 0.00084 0.81833 D54 -1.41144 -0.00001 0.00013 0.00041 0.00054 -1.41090 D55 2.79064 0.00001 0.00088 0.00018 0.00107 2.79170 D56 -1.23698 0.00000 0.00079 0.00014 0.00092 -1.23605 D57 2.81728 -0.00001 0.00022 0.00040 0.00062 2.81791 D58 0.73617 0.00001 0.00098 0.00017 0.00115 0.73733 D59 2.90998 0.00000 0.00073 0.00001 0.00074 2.91072 D60 0.68105 -0.00001 0.00017 0.00027 0.00044 0.68149 D61 -1.40006 0.00001 0.00092 0.00005 0.00097 -1.39909 D62 -3.13036 0.00004 0.00529 0.00244 0.00773 -3.12263 D63 -1.00138 0.00004 0.00507 0.00244 0.00751 -0.99387 D64 1.12308 0.00005 0.00532 0.00247 0.00779 1.13087 D65 -2.22038 -0.00004 -0.00901 -0.00497 -0.01398 -2.23436 D66 2.02589 -0.00004 -0.00914 -0.00508 -0.01422 2.01167 D67 -0.08888 -0.00004 -0.00900 -0.00487 -0.01388 -0.10276 D68 0.92474 -0.00004 -0.00796 -0.00462 -0.01258 0.91216 D69 -1.11217 -0.00004 -0.00809 -0.00473 -0.01282 -1.12499 D70 3.05624 -0.00004 -0.00795 -0.00452 -0.01247 3.04377 D71 0.87167 0.00001 -0.00030 0.00023 -0.00008 0.87159 D72 2.95055 -0.00000 -0.00042 0.00004 -0.00039 2.95016 D73 -1.25840 0.00001 -0.00036 0.00005 -0.00031 -1.25870 D74 3.08676 0.00001 -0.00037 0.00010 -0.00027 3.08649 D75 -1.11754 -0.00000 -0.00049 -0.00009 -0.00058 -1.11813 D76 0.95670 0.00000 -0.00043 -0.00008 -0.00050 0.95620 D77 -1.09849 0.00001 -0.00069 0.00027 -0.00043 -1.09892 D78 0.98039 -0.00001 -0.00082 0.00007 -0.00074 0.97965 D79 3.05463 -0.00000 -0.00075 0.00009 -0.00066 3.05397 D80 2.24401 -0.00002 -0.00229 -0.00045 -0.00274 2.24128 D81 -2.16200 -0.00000 -0.00266 -0.00029 -0.00294 -2.16495 D82 0.08289 -0.00000 -0.00280 -0.00018 -0.00298 0.07991 D83 -1.22148 -0.00004 -0.00273 0.00015 -0.00258 -1.22406 D84 -3.03196 -0.00004 -0.00287 0.00015 -0.00272 -3.03468 D85 1.05504 -0.00001 -0.00265 0.00005 -0.00260 1.05244 D86 -3.08151 -0.00003 -0.00163 -0.00056 -0.00219 -3.08370 D87 1.14640 0.00001 -0.00121 -0.00046 -0.00166 1.14474 D88 -0.94857 -0.00001 -0.00118 -0.00049 -0.00166 -0.95023 Item Value Threshold Converged? Maximum Force 0.000142 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.018824 0.010000 NO RMS Displacement 0.003316 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528824 0.000000 3 C 1.553783 2.488276 0.000000 4 N 1.442920 2.468954 2.489349 0.000000 5 O 2.420998 1.427557 2.856696 2.934618 0.000000 6 O 2.419829 1.399463 3.747798 2.846311 2.267583 7 C 2.573706 2.888594 1.541506 3.152994 2.441283 8 O 2.460562 2.970193 1.428276 3.726252 3.527349 9 C 2.456942 3.570213 3.517022 1.369255 4.238849 10 C 2.949363 2.399678 2.567756 3.626739 1.425486 11 P 3.963216 2.619541 5.103107 4.364973 2.894634 12 O 3.041191 3.591622 2.364560 2.930663 2.976490 13 C 3.804701 4.749164 4.744280 2.441054 5.124455 14 O 2.797704 3.969719 3.841604 2.278339 4.938471 15 C 3.831778 3.037906 3.321825 4.846563 2.455193 16 O 4.797205 3.654344 6.066508 5.254088 4.333571 17 O 4.337834 2.823171 5.087518 5.126487 2.927845 18 O 4.799025 3.580289 5.919841 4.823335 3.372082 19 O 4.632588 3.439805 4.503975 5.547832 2.728416 20 H 1.095048 2.158794 2.173868 2.035574 3.362923 21 H 2.156147 1.095910 2.713744 3.399180 2.073965 22 H 2.168233 3.433198 1.097376 2.632052 3.789130 23 H 2.108547 2.767758 2.820696 1.010029 2.715460 24 H 3.492158 3.810658 2.148865 4.165850 3.373315 25 H 2.630081 3.334135 1.957279 3.888251 4.179831 26 H 3.844577 3.281234 3.474392 4.231319 1.994094 27 H 3.887525 4.185305 3.222837 3.744298 3.274441 28 H 4.475980 5.608523 5.209710 3.197581 6.018922 29 H 4.393759 5.126367 5.544028 3.117968 5.579047 30 H 3.999034 4.791712 4.794594 2.556342 4.852589 31 H 4.636853 4.049994 3.816055 5.597968 3.373885 32 H 3.567191 2.885664 3.050927 4.809210 2.842825 33 H 5.565671 4.451631 6.888001 5.844276 4.991203 34 H 4.221793 2.720134 4.723010 5.022118 2.408322 35 H 5.321572 4.129248 5.132397 6.354650 3.620504 6 7 8 9 10 6 O 0.000000 7 C 4.190298 0.000000 8 O 4.261047 2.371846 0.000000 9 C 3.604528 4.409744 4.635865 0.000000 10 C 3.575992 1.544792 3.056353 4.988511 0.000000 11 P 1.639883 5.230997 5.454893 5.141036 4.187303 12 O 4.645659 1.426901 3.572870 4.077651 2.441704 13 C 4.610021 5.345938 5.996630 1.519708 5.902466 14 O 3.959672 5.038325 4.672558 1.225972 5.662410 15 C 4.191783 2.589429 3.113067 6.154798 1.533495 16 O 2.494318 6.492465 6.234593 5.724748 5.583987 17 O 2.572538 5.057542 5.086455 6.104223 3.805763 18 O 2.633347 5.787567 6.505018 5.574600 4.678204 19 O 4.209321 3.794632 4.357550 6.842616 2.379964 20 H 2.715067 3.501517 2.648313 2.466636 3.919933 21 H 2.047288 3.194019 2.623393 4.418629 2.625363 22 H 4.558622 2.144145 2.092505 3.362579 3.477623 23 H 3.169268 2.966956 4.170838 2.075813 3.347511 24 H 5.169653 1.100458 2.470764 5.349027 2.177644 25 H 4.450150 3.224652 0.970294 4.546519 3.928685 26 H 4.260243 2.160816 4.076505 5.593712 1.097355 27 H 5.194172 1.960924 4.296137 4.906189 2.577816 28 H 5.583468 5.890620 6.434753 2.140728 6.653705 29 H 4.682276 6.174647 6.722250 2.137351 6.542056 30 H 4.732643 5.074616 6.153535 2.200448 5.565914 31 H 5.257133 2.854461 3.522937 6.914821 2.151526 32 H 4.079867 2.832220 2.433456 6.010727 2.189591 33 H 3.192683 7.248910 7.146999 6.228441 6.297774 34 H 2.878620 4.432808 4.754379 6.153597 3.047527 35 H 4.859476 4.527508 4.738575 7.616888 3.232279 11 12 13 14 15 11 P 0.000000 12 O 5.732898 0.000000 13 C 5.951999 4.642301 0.000000 14 O 5.534897 4.949723 2.406552 0.000000 15 C 4.507885 3.801588 7.231756 6.628587 0.000000 16 O 1.611982 7.068028 6.587904 5.821432 5.728931 17 O 1.603707 5.876870 7.096833 6.434921 3.577983 18 O 1.477114 5.996739 6.039263 6.192099 5.231786 19 O 3.977976 4.808860 7.838688 7.354857 1.433715 20 H 4.301471 4.028674 3.972240 2.289662 4.566727 21 H 2.902470 4.220934 5.714950 4.598287 2.667668 22 H 6.018984 2.453744 4.477516 3.639940 4.319178 23 H 4.468278 2.396624 2.585088 3.177305 4.752470 24 H 6.138837 2.088749 6.294886 5.883737 2.699508 25 H 5.740885 4.279080 5.988291 4.330005 3.975706 26 H 4.644053 2.555994 6.285501 6.415399 2.127850 27 H 6.075375 0.969919 5.311898 5.849431 3.899298 28 H 6.990427 5.120229 1.093829 2.685168 7.976331 29 H 5.874417 5.551598 1.094782 2.752248 7.823146 30 H 5.940571 4.161218 1.094168 3.311798 7.000947 31 H 5.580956 4.013977 7.946767 7.412018 1.099345 32 H 4.557178 4.202913 7.248974 6.286156 1.094367 33 H 2.131986 7.710938 6.916531 6.375382 6.514720 34 H 2.205285 5.275130 7.121311 6.603739 2.759413 35 H 4.515606 5.648012 8.686969 8.031456 1.967285 16 17 18 19 20 16 O 0.000000 17 O 2.479258 0.000000 18 O 2.598104 2.650949 0.000000 19 O 5.209322 2.792212 4.565541 0.000000 20 H 4.777767 4.712537 5.307480 5.344082 0.000000 21 H 3.700916 2.562971 4.112205 3.073284 2.468049 22 H 6.930742 6.137241 6.762293 5.551123 2.562820 23 H 5.583251 5.225827 4.656669 5.391268 2.944945 24 H 7.374342 5.753167 6.742973 4.055574 4.283253 25 H 6.297571 5.474746 6.888935 5.124501 2.405049 26 H 6.165917 4.303113 4.818140 2.605368 4.879815 27 H 7.519818 6.140873 6.172176 4.785567 4.919512 28 H 7.575640 8.084081 7.128075 8.701665 4.531381 29 H 6.321974 7.185767 5.869980 8.279343 4.448297 30 H 6.798882 7.051900 5.825361 7.564343 4.437407 31 H 6.819635 4.607287 6.218295 2.090792 5.386529 32 H 5.537612 3.587010 5.541580 2.098226 4.075174 33 H 0.970765 3.146972 2.571529 5.889508 5.576370 34 H 3.394274 0.988944 2.956956 1.862005 4.782903 35 H 5.549472 3.102023 5.207969 0.969868 5.917765 21 22 23 24 25 21 H 0.000000 22 H 3.748791 0.000000 23 H 3.785443 2.983507 0.000000 24 H 3.882848 2.538032 4.013234 0.000000 25 H 2.947576 2.331466 4.524336 3.371926 0.000000 26 H 3.622502 4.237705 3.707367 2.629673 4.974409 27 H 4.792587 3.378178 3.052432 2.367092 5.087179 28 H 6.513446 4.723370 3.391874 6.737591 6.346429 29 H 6.089954 5.395920 3.304703 7.175805 6.664669 30 H 5.831330 4.578102 2.254716 6.028735 6.312721 31 H 3.697190 4.670229 5.431189 2.547710 4.438563 32 H 2.192010 4.069547 4.941484 2.903700 3.175366 33 H 4.607836 7.722352 6.098765 8.168144 7.223081 34 H 2.493043 5.793561 4.987195 5.057597 5.299684 35 H 3.550676 6.185337 6.276695 4.640495 5.447149 26 27 28 29 30 26 H 0.000000 27 H 2.274360 0.000000 28 H 7.049313 5.812093 0.000000 29 H 6.923910 6.185442 1.764538 0.000000 30 H 5.768348 4.677821 1.784814 1.779057 0.000000 31 H 2.409384 3.950688 8.619045 8.623943 7.653438 32 H 3.058590 4.513907 7.946172 7.825251 7.181226 33 H 6.773646 8.113786 7.926826 6.521771 7.092966 34 H 3.443744 5.434733 8.089310 7.337131 6.960162 35 H 3.500935 5.638696 9.537629 9.112586 8.466629 31 32 33 34 35 31 H 0.000000 32 H 1.773641 0.000000 33 H 7.595840 6.411855 0.000000 34 H 3.743710 2.993698 4.032370 0.000000 35 H 2.374484 2.317580 6.244151 2.327441 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294509 -0.015357 0.708113 2 6 0 0.212511 0.000077 0.451294 3 6 0 -1.775123 1.460475 0.780035 4 7 0 -2.012223 -0.776817 -0.285409 5 8 0 0.489677 0.676818 -0.774724 6 8 0 0.720464 -1.297046 0.317308 7 6 0 -1.307309 2.292962 -0.430071 8 8 0 -1.250137 2.117294 1.934570 9 6 0 -2.837458 -1.813791 0.058874 10 6 0 0.184302 2.069167 -0.763830 11 15 0 2.290513 -1.491143 -0.114539 12 8 0 -2.129465 1.878450 -1.520156 13 6 0 -3.482998 -2.542959 -1.107789 14 8 0 -3.041039 -2.139390 1.223154 15 6 0 1.159114 2.866617 0.111054 16 8 0 2.760483 -2.562567 0.994363 17 8 0 3.030344 -0.168389 0.409721 18 8 0 2.510560 -1.920360 -1.510683 19 8 0 2.480146 2.478494 -0.288664 20 1 0 -1.499212 -0.505534 1.665689 21 1 0 0.717000 0.509792 1.279968 22 1 0 -2.872457 1.469834 0.782419 23 1 0 -1.914320 -0.493140 -1.249827 24 1 0 -1.478699 3.353679 -0.192349 25 1 0 -1.586739 1.655073 2.718484 26 1 0 0.360714 2.381786 -1.800814 27 1 0 -1.855577 2.368188 -2.311285 28 1 0 -4.563295 -2.589174 -0.942615 29 1 0 -3.109180 -3.571782 -1.125990 30 1 0 -3.284804 -2.079893 -2.079125 31 1 0 0.998339 3.938022 -0.075503 32 1 0 0.992304 2.681995 1.176759 33 1 0 3.189429 -3.308431 0.544836 34 1 0 2.797362 0.654919 -0.086157 35 1 0 3.117558 2.929949 0.286259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3932741 0.3082899 0.2102814 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.2528531289 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1387.66150674 A.U. after 8 cycles Convg = 0.8232D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000323024 RMS 0.000034863 Step number 31 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.74D+00 RLast= 3.86D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00249 0.00415 0.00513 0.00681 Eigenvalues --- 0.00828 0.01078 0.01344 0.01395 0.01564 Eigenvalues --- 0.01793 0.02712 0.03213 0.03324 0.03421 Eigenvalues --- 0.03605 0.04402 0.04844 0.04982 0.05172 Eigenvalues --- 0.05249 0.05569 0.05667 0.05854 0.05986 Eigenvalues --- 0.06270 0.06554 0.06812 0.07021 0.07314 Eigenvalues --- 0.07444 0.07477 0.08080 0.08495 0.10197 Eigenvalues --- 0.10615 0.11351 0.11934 0.13555 0.14485 Eigenvalues --- 0.14882 0.15536 0.15786 0.15877 0.16002 Eigenvalues --- 0.16007 0.16039 0.16060 0.16215 0.16410 Eigenvalues --- 0.16670 0.17240 0.17995 0.19291 0.21291 Eigenvalues --- 0.21590 0.22325 0.22891 0.24085 0.25142 Eigenvalues --- 0.25401 0.25482 0.26153 0.26527 0.27418 Eigenvalues --- 0.28420 0.29575 0.33401 0.34143 0.34257 Eigenvalues --- 0.34349 0.34416 0.34476 0.34497 0.34610 Eigenvalues --- 0.34664 0.34778 0.35435 0.36922 0.38945 Eigenvalues --- 0.40418 0.41508 0.42079 0.42439 0.45182 Eigenvalues --- 0.46519 0.51259 0.51374 0.51540 0.56553 Eigenvalues --- 0.62419 0.64694 0.76086 0.78290 0.83890 Eigenvalues --- 0.93243 0.94432 1.01849 1.087521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.254 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.30465 -0.75236 -1.14271 0.34133 0.98182 DIIS coeff's: -0.38791 -0.41959 -0.07923 0.16417 0.02847 DIIS coeff's: -0.03526 -0.00809 0.00820 0.00658 -0.01179 DIIS coeff's: -0.00217 0.00682 0.00179 -0.00473 Cosine: 0.715 > 0.500 Length: 2.051 GDIIS step was calculated using 19 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00548914 RMS(Int)= 0.00004575 Iteration 2 RMS(Cart)= 0.00004721 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88906 0.00000 -0.00025 -0.00007 -0.00032 2.88873 R2 2.93623 0.00000 0.00010 0.00006 0.00016 2.93638 R3 2.72672 -0.00002 0.00008 -0.00008 0.00000 2.72673 R4 2.06934 0.00001 -0.00008 0.00008 0.00000 2.06934 R5 2.69769 0.00004 0.00089 -0.00012 0.00077 2.69846 R6 2.64460 0.00000 -0.00046 0.00002 -0.00044 2.64416 R7 2.07097 0.00001 -0.00008 -0.00002 -0.00010 2.07087 R8 2.91302 0.00001 -0.00003 0.00003 -0.00000 2.91302 R9 2.69905 -0.00000 -0.00010 -0.00000 -0.00010 2.69895 R10 2.07374 -0.00000 0.00003 -0.00001 0.00002 2.07376 R11 2.58752 0.00004 0.00033 -0.00011 0.00022 2.58774 R12 1.90868 -0.00001 -0.00005 0.00000 -0.00005 1.90863 R13 2.69378 -0.00001 -0.00055 0.00009 -0.00045 2.69332 R14 3.09893 0.00009 -0.00002 0.00005 0.00003 3.09896 R15 2.91923 -0.00001 0.00024 -0.00008 0.00016 2.91939 R16 2.69645 -0.00002 -0.00030 0.00009 -0.00020 2.69625 R17 2.07956 0.00000 0.00005 0.00003 0.00008 2.07964 R18 1.83359 -0.00001 -0.00001 -0.00001 -0.00002 1.83357 R19 2.87183 0.00001 -0.00003 0.00000 -0.00003 2.87181 R20 2.31675 -0.00004 -0.00006 0.00001 -0.00005 2.31670 R21 2.89789 -0.00001 -0.00015 0.00014 -0.00000 2.89788 R22 2.07370 0.00001 0.00009 0.00004 0.00013 2.07383 R23 3.04620 0.00014 -0.00034 0.00002 -0.00032 3.04589 R24 3.03057 -0.00032 0.00023 -0.00025 -0.00002 3.03055 R25 2.79134 0.00007 0.00004 0.00001 0.00005 2.79140 R26 1.83288 -0.00000 0.00001 0.00002 0.00003 1.83291 R27 2.06704 -0.00001 -0.00022 -0.00006 -0.00027 2.06676 R28 2.06884 0.00001 0.00018 0.00007 0.00025 2.06909 R29 2.06768 -0.00000 0.00002 0.00002 0.00003 2.06771 R30 2.70933 0.00002 0.00040 -0.00001 0.00040 2.70973 R31 2.07746 0.00000 -0.00006 -0.00002 -0.00008 2.07739 R32 2.06805 -0.00000 -0.00007 0.00003 -0.00004 2.06802 R33 1.83448 0.00003 0.00014 -0.00005 0.00009 1.83457 R34 1.86883 -0.00002 -0.00002 0.00003 0.00001 1.86885 R35 1.83278 -0.00001 0.00002 -0.00001 0.00001 1.83279 A1 1.87873 -0.00001 0.00000 -0.00005 -0.00005 1.87869 A2 1.96056 0.00001 -0.00004 -0.00006 -0.00010 1.96046 A3 1.91313 -0.00001 0.00028 -0.00006 0.00022 1.91335 A4 1.95979 0.00001 0.00044 -0.00007 0.00037 1.96017 A5 1.90379 -0.00000 -0.00053 -0.00001 -0.00054 1.90325 A6 1.84721 -0.00000 -0.00016 0.00024 0.00008 1.84728 A7 1.91818 -0.00001 -0.00047 0.00008 -0.00039 1.91779 A8 1.94391 0.00003 0.00048 0.00006 0.00055 1.94445 A9 1.90863 0.00000 0.00003 -0.00012 -0.00008 1.90855 A10 1.86157 -0.00001 -0.00013 0.00016 0.00003 1.86160 A11 1.91722 0.00001 -0.00021 -0.00005 -0.00026 1.91696 A12 1.91389 -0.00001 0.00028 -0.00013 0.00016 1.91405 A13 1.96356 0.00001 0.00036 -0.00012 0.00023 1.96380 A14 1.93962 -0.00001 -0.00012 -0.00010 -0.00021 1.93941 A15 1.89390 -0.00000 -0.00036 0.00015 -0.00021 1.89369 A16 1.84903 -0.00000 0.00008 0.00008 0.00016 1.84919 A17 1.87608 0.00000 -0.00007 0.00004 -0.00003 1.87605 A18 1.94107 0.00000 0.00013 -0.00005 0.00008 1.94115 A19 2.12505 -0.00002 -0.00016 0.00000 -0.00024 2.12481 A20 2.04995 0.00001 0.00012 0.00017 0.00020 2.05015 A21 2.10738 0.00001 0.00018 -0.00017 -0.00007 2.10731 A22 1.99861 0.00001 -0.00013 -0.00004 -0.00017 1.99843 A23 2.07422 -0.00015 0.00012 -0.00006 0.00005 2.07427 A24 1.96535 0.00001 -0.00022 0.00005 -0.00018 1.96517 A25 1.84208 -0.00000 0.00002 -0.00001 0.00000 1.84209 A26 1.87937 0.00000 -0.00006 -0.00002 -0.00008 1.87929 A27 1.92752 -0.00000 0.00027 0.00001 0.00028 1.92781 A28 1.91420 -0.00000 -0.00001 0.00002 0.00002 1.91422 A29 1.93403 -0.00000 -0.00000 -0.00006 -0.00006 1.93397 A30 1.88230 -0.00001 0.00010 -0.00014 -0.00004 1.88226 A31 2.01126 -0.00001 -0.00019 0.00003 -0.00016 2.01110 A32 2.14123 -0.00002 -0.00014 -0.00012 -0.00026 2.14097 A33 2.13069 0.00003 0.00032 0.00008 0.00040 2.13109 A34 1.92837 -0.00001 0.00004 -0.00003 0.00001 1.92838 A35 1.95640 -0.00005 0.00057 -0.00019 0.00038 1.95678 A36 1.80966 0.00002 0.00020 0.00000 0.00021 1.80987 A37 1.99896 0.00007 -0.00057 0.00033 -0.00023 1.99872 A38 1.89455 -0.00002 0.00039 -0.00013 0.00026 1.89480 A39 1.86376 -0.00002 -0.00058 -0.00002 -0.00060 1.86316 A40 1.74838 0.00003 0.00025 -0.00015 0.00011 1.74848 A41 1.83171 -0.00006 -0.00026 0.00011 -0.00015 1.83157 A42 2.01078 0.00000 0.00006 -0.00009 -0.00002 2.01076 A43 1.76078 -0.00001 -0.00001 -0.00013 -0.00014 1.76064 A44 1.99724 -0.00001 -0.00038 0.00014 -0.00024 1.99700 A45 2.07137 0.00005 0.00030 0.00009 0.00039 2.07177 A46 1.88993 0.00000 -0.00009 0.00015 0.00006 1.88999 A47 1.90061 -0.00000 -0.00001 -0.00010 -0.00011 1.90050 A48 1.89507 0.00000 0.00015 0.00015 0.00029 1.89536 A49 1.98395 -0.00001 -0.00032 0.00000 -0.00032 1.98364 A50 1.87553 0.00000 0.00029 0.00003 0.00032 1.87584 A51 1.90798 0.00001 0.00039 0.00012 0.00051 1.90849 A52 1.89769 -0.00001 -0.00046 -0.00020 -0.00066 1.89704 A53 1.86072 -0.00004 -0.00037 0.00012 -0.00026 1.86047 A54 1.89338 0.00002 -0.00030 0.00015 -0.00014 1.89324 A55 1.95083 0.00000 0.00059 -0.00015 0.00044 1.95127 A56 1.92973 0.00000 0.00003 -0.00016 -0.00013 1.92960 A57 1.94580 0.00002 -0.00014 0.00008 -0.00006 1.94573 A58 1.88323 -0.00000 0.00019 -0.00004 0.00015 1.88338 A59 1.89753 -0.00004 -0.00034 0.00003 -0.00031 1.89722 A60 1.99771 -0.00004 0.00082 -0.00037 0.00045 1.99816 A61 1.89050 0.00000 0.00006 0.00001 0.00007 1.89056 D1 -1.03993 -0.00001 -0.00009 -0.00013 -0.00021 -1.04014 D2 -3.09907 -0.00001 0.00007 -0.00041 -0.00034 -3.09940 D3 1.06598 -0.00001 -0.00062 -0.00021 -0.00083 1.06515 D4 1.12635 0.00001 0.00045 -0.00028 0.00016 1.12651 D5 -0.93279 0.00001 0.00061 -0.00057 0.00004 -0.93276 D6 -3.05093 0.00001 -0.00009 -0.00037 -0.00046 -3.05139 D7 -3.10851 0.00000 0.00040 -0.00006 0.00034 -3.10817 D8 1.11554 0.00000 0.00056 -0.00034 0.00022 1.11575 D9 -1.00260 0.00000 -0.00014 -0.00014 -0.00028 -1.00288 D10 0.89241 0.00001 -0.00011 0.00011 -0.00001 0.89240 D11 -1.17774 0.00001 -0.00037 0.00016 -0.00022 -1.17796 D12 2.96593 0.00001 -0.00022 0.00018 -0.00004 2.96589 D13 -1.27433 -0.00001 -0.00035 0.00026 -0.00009 -1.27442 D14 2.93871 -0.00000 -0.00061 0.00031 -0.00031 2.93840 D15 0.79919 -0.00000 -0.00046 0.00033 -0.00012 0.79907 D16 2.96698 -0.00001 -0.00007 0.00000 -0.00007 2.96691 D17 0.89683 -0.00000 -0.00034 0.00006 -0.00028 0.89655 D18 -1.24268 -0.00000 -0.00018 0.00008 -0.00010 -1.24279 D19 2.17063 -0.00004 0.00709 -0.00002 0.00706 2.17769 D20 -1.01375 0.00000 0.00429 -0.00006 0.00423 -1.00952 D21 -1.99198 -0.00004 0.00738 -0.00017 0.00720 -1.98478 D22 1.10683 0.00000 0.00458 -0.00022 0.00437 1.11120 D23 0.08344 -0.00003 0.00688 -0.00007 0.00680 0.09024 D24 -3.10094 0.00001 0.00408 -0.00011 0.00397 -3.09697 D25 1.15721 0.00001 0.00075 -0.00001 0.00074 1.15795 D26 -3.01650 0.00004 0.00099 0.00020 0.00119 -3.01531 D27 -0.94351 0.00002 0.00114 0.00012 0.00125 -0.94226 D28 3.03397 -0.00002 0.00038 -0.00015 0.00023 3.03420 D29 0.94101 -0.00002 0.00076 -0.00038 0.00038 0.94139 D30 -1.13415 -0.00002 0.00093 -0.00034 0.00059 -1.13356 D31 -0.80131 0.00001 0.00056 -0.00015 0.00041 -0.80090 D32 1.30287 0.00001 0.00077 -0.00011 0.00065 1.30352 D33 -2.91372 0.00001 0.00074 -0.00020 0.00055 -2.91318 D34 1.32125 0.00000 0.00068 -0.00029 0.00039 1.32163 D35 -2.85776 0.00000 0.00089 -0.00026 0.00063 -2.85713 D36 -0.79117 -0.00000 0.00087 -0.00034 0.00053 -0.79064 D37 -2.88522 0.00001 0.00083 -0.00029 0.00054 -2.88468 D38 -0.78105 0.00001 0.00105 -0.00025 0.00079 -0.78026 D39 1.28554 0.00000 0.00102 -0.00034 0.00069 1.28623 D40 -1.08027 -0.00001 -0.00165 -0.00077 -0.00242 -1.08269 D41 3.06506 -0.00001 -0.00208 -0.00061 -0.00269 3.06237 D42 1.03175 -0.00001 -0.00210 -0.00068 -0.00278 1.02897 D43 -3.10743 0.00003 0.00060 0.00071 0.00130 -3.10613 D44 0.02920 0.00002 -0.00119 0.00008 -0.00111 0.02808 D45 0.07834 -0.00001 0.00347 0.00074 0.00422 0.08256 D46 -3.06822 -0.00001 0.00168 0.00012 0.00180 -3.06642 D47 -1.01520 0.00000 -0.00068 0.00008 -0.00060 -1.01581 D48 1.23718 0.00005 -0.00095 0.00035 -0.00060 1.23657 D49 -3.04217 0.00002 -0.00126 0.00025 -0.00101 -3.04319 D50 2.29435 0.00002 0.00065 0.00034 0.00099 2.29534 D51 0.47449 0.00004 0.00065 0.00050 0.00114 0.47563 D52 -1.83691 0.00003 0.00040 0.00035 0.00076 -1.83615 D53 0.81833 -0.00002 -0.00009 0.00007 -0.00002 0.81831 D54 -1.41090 -0.00000 -0.00043 0.00008 -0.00036 -1.41126 D55 2.79170 -0.00000 0.00039 -0.00001 0.00037 2.79208 D56 -1.23605 -0.00002 -0.00014 0.00005 -0.00010 -1.23615 D57 2.81791 -0.00000 -0.00049 0.00006 -0.00043 2.81747 D58 0.73733 -0.00001 0.00033 -0.00004 0.00030 0.73762 D59 2.91072 -0.00001 -0.00031 0.00009 -0.00023 2.91050 D60 0.68149 0.00001 -0.00066 0.00010 -0.00056 0.68093 D61 -1.39909 0.00000 0.00016 0.00001 0.00017 -1.39892 D62 -3.12263 0.00002 0.01000 0.00186 0.01186 -3.11076 D63 -0.99387 0.00003 0.00989 0.00192 0.01181 -0.98207 D64 1.13087 0.00002 0.01007 0.00192 0.01199 1.14286 D65 -2.23436 -0.00004 -0.01953 -0.00680 -0.02633 -2.26069 D66 2.01167 -0.00004 -0.01995 -0.00685 -0.02681 1.98486 D67 -0.10276 -0.00003 -0.01926 -0.00671 -0.02597 -0.12873 D68 0.91216 -0.00004 -0.01775 -0.00618 -0.02393 0.88823 D69 -1.12499 -0.00004 -0.01817 -0.00623 -0.02441 -1.14939 D70 3.04377 -0.00003 -0.01748 -0.00609 -0.02357 3.02020 D71 0.87159 0.00000 -0.00024 -0.00004 -0.00028 0.87131 D72 2.95016 -0.00001 -0.00056 -0.00008 -0.00065 2.94951 D73 -1.25870 0.00000 -0.00017 -0.00013 -0.00030 -1.25900 D74 3.08649 0.00001 -0.00018 0.00004 -0.00014 3.08636 D75 -1.11813 0.00000 -0.00050 -0.00000 -0.00051 -1.11863 D76 0.95620 0.00001 -0.00011 -0.00004 -0.00015 0.95604 D77 -1.09892 0.00001 -0.00044 0.00006 -0.00038 -1.09930 D78 0.97965 0.00001 -0.00077 0.00002 -0.00075 0.97890 D79 3.05397 0.00001 -0.00037 -0.00002 -0.00040 3.05357 D80 2.24128 0.00003 -0.00125 -0.00044 -0.00169 2.23959 D81 -2.16495 -0.00003 -0.00146 -0.00040 -0.00185 -2.16680 D82 0.07991 0.00001 -0.00131 -0.00030 -0.00161 0.07830 D83 -1.22406 0.00002 0.00146 -0.00022 0.00125 -1.22281 D84 -3.03468 0.00001 0.00126 -0.00004 0.00122 -3.03346 D85 1.05244 0.00001 0.00157 -0.00017 0.00140 1.05384 D86 -3.08370 0.00000 -0.00280 -0.00032 -0.00312 -3.08682 D87 1.14474 0.00000 -0.00225 -0.00048 -0.00273 1.14201 D88 -0.95023 -0.00001 -0.00241 -0.00037 -0.00278 -0.95301 Item Value Threshold Converged? Maximum Force 0.000323 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.034775 0.010000 NO RMS Displacement 0.005489 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528653 0.000000 3 C 1.553867 2.488163 0.000000 4 N 1.442922 2.468729 2.489733 0.000000 5 O 2.420850 1.427966 2.856445 2.934265 0.000000 6 O 2.419947 1.399232 3.747789 2.846508 2.267753 7 C 2.573977 2.888805 1.541506 3.153728 2.441164 8 O 2.460411 2.970008 1.428222 3.726319 3.527464 9 C 2.456884 3.572663 3.514225 1.369374 4.240675 10 C 2.949308 2.399686 2.567669 3.626879 1.425245 11 P 3.963269 2.619404 5.102878 4.365281 2.894918 12 O 3.041827 3.592355 2.364478 2.932101 2.976700 13 C 3.804580 4.750216 4.743217 2.441020 5.125369 14 O 2.797238 3.973416 3.836151 2.278261 4.941050 15 C 3.831680 3.037828 3.321705 4.846615 2.455311 16 O 4.797505 3.654541 6.066696 5.254173 4.334076 17 O 4.337684 2.823293 5.087070 5.126819 2.929361 18 O 4.798979 3.579831 5.919414 4.823713 3.371462 19 O 4.632233 3.439427 4.503806 5.547475 2.728376 20 H 1.095050 2.158807 2.173542 2.035635 3.363033 21 H 2.155895 1.095857 2.713090 3.398929 2.074097 22 H 2.168158 3.432980 1.097388 2.632305 3.788691 23 H 2.108651 2.766042 2.823075 1.010002 2.713528 24 H 3.492314 3.810637 2.148832 4.166675 3.373185 25 H 2.630926 3.335603 1.957199 3.888737 4.181191 26 H 3.844942 3.281586 3.474585 4.232069 1.994098 27 H 3.884102 4.179674 3.222679 3.740584 3.266665 28 H 4.482469 5.614434 5.219636 3.205615 6.027910 29 H 4.385417 5.114979 5.536512 3.108162 5.564766 30 H 3.999923 4.798246 4.790007 2.557338 4.858817 31 H 4.636961 4.049967 3.816242 5.598206 3.373724 32 H 3.567593 2.886069 3.051186 4.809721 2.843506 33 H 5.565178 4.451171 6.887530 5.843290 4.990940 34 H 4.220744 2.719372 4.721365 5.022166 2.409671 35 H 5.322752 4.130601 5.133264 6.355552 3.621458 6 7 8 9 10 6 O 0.000000 7 C 4.190528 0.000000 8 O 4.260623 2.371943 0.000000 9 C 3.610328 4.407850 4.633148 0.000000 10 C 3.575701 1.544874 3.056598 4.988567 0.000000 11 P 1.639900 5.230976 5.454182 5.147609 4.186759 12 O 4.646846 1.426794 3.572725 4.075736 2.441928 13 C 4.613013 5.345625 5.995320 1.519694 5.902862 14 O 3.968747 5.034160 4.667061 1.225946 5.661738 15 C 4.191113 2.589300 3.113341 6.154948 1.533493 16 O 2.494315 6.492756 6.234475 5.731689 5.583833 17 O 2.572398 5.057719 5.085310 6.109113 3.806032 18 O 2.633368 5.787162 6.504135 5.581945 4.676961 19 O 4.208065 3.794616 4.357808 6.843908 2.379901 20 H 2.715601 3.501449 2.647517 2.466814 3.919787 21 H 2.047157 3.193361 2.622678 4.420596 2.624638 22 H 4.558627 2.144132 2.092521 3.357465 3.477527 23 H 3.166525 2.969827 4.172562 2.075857 3.347948 24 H 5.169584 1.100498 2.470632 5.346417 2.177763 25 H 4.451588 3.224607 0.970283 4.543900 3.929588 26 H 4.260408 2.161131 4.076818 5.594502 1.097424 27 H 5.187476 1.960880 4.296982 4.900637 2.573032 28 H 5.586895 5.904006 6.442502 2.140524 6.665433 29 H 4.671386 6.164435 6.715462 2.137652 6.528938 30 H 4.745268 5.071150 6.149512 2.200228 5.567849 31 H 5.256486 2.854364 3.523755 6.914251 2.151388 32 H 4.079620 2.832335 2.433936 6.011141 2.189886 33 H 3.191961 7.248542 7.146490 6.234854 6.297036 34 H 2.878191 4.432097 4.751636 6.157329 3.047168 35 H 4.860073 4.527668 4.740104 7.619589 3.232351 11 12 13 14 15 11 P 0.000000 12 O 5.734034 0.000000 13 C 5.956004 4.642439 0.000000 14 O 5.545244 4.945347 2.406782 0.000000 15 C 4.506683 3.801523 7.232094 6.628110 0.000000 16 O 1.611815 7.069187 6.591539 5.833650 5.728443 17 O 1.603697 5.878191 7.100031 6.442312 3.577263 18 O 1.477143 5.997691 6.044339 6.203263 5.229847 19 O 3.975985 4.809014 7.839423 7.356653 1.433925 20 H 4.301916 4.029013 3.972101 2.289734 4.566468 21 H 2.902169 4.220764 5.715779 4.601448 2.666853 22 H 6.018831 2.453343 4.475278 3.630727 4.319134 23 H 4.465353 2.401279 2.585083 3.177172 4.752681 24 H 6.138394 2.088646 6.294366 5.878028 2.699151 25 H 5.742228 4.278568 5.986874 4.324352 3.976912 26 H 4.643890 2.556718 6.286787 6.415433 2.127443 27 H 6.067576 0.969935 5.307813 5.842558 3.896282 28 H 6.994110 5.136635 1.093684 2.677810 7.986755 29 H 5.862671 5.541716 1.094913 2.761523 7.810661 30 H 5.956589 4.156005 1.094184 3.310970 7.003260 31 H 5.579601 4.013619 7.946819 7.410190 1.099305 32 H 4.556276 4.203087 7.249545 6.285846 1.094347 33 H 2.131652 7.711291 6.919361 6.387660 6.513977 34 H 2.205574 5.276011 7.124239 6.608858 2.757197 35 H 4.515268 5.648069 8.688853 8.034984 1.967519 16 17 18 19 20 16 O 0.000000 17 O 2.478979 0.000000 18 O 2.597783 2.651270 0.000000 19 O 5.208103 2.791241 4.562552 0.000000 20 H 4.778616 4.712235 5.308009 5.343701 0.000000 21 H 3.701610 2.562338 4.111494 3.072499 2.468087 22 H 6.930925 6.136830 6.762026 5.551011 2.562328 23 H 5.579951 5.224065 4.653318 5.390095 2.944989 24 H 7.374255 5.752728 6.742224 4.055488 4.282910 25 H 6.299736 5.475497 6.889999 5.126051 2.405389 26 H 6.165954 4.303896 4.817205 2.604917 4.880079 27 H 7.512491 6.134646 6.162933 4.780596 4.916660 28 H 7.575152 8.089199 7.133198 8.710816 4.534131 29 H 6.312595 7.173950 5.856908 8.265069 4.443804 30 H 6.815032 7.065150 5.844363 7.570050 4.438200 31 H 6.819038 4.606386 6.216040 2.090853 5.386474 32 H 5.537544 3.585885 5.540126 2.098350 4.075332 33 H 0.970813 3.147315 2.570733 5.888156 5.576556 34 H 3.394100 0.988951 2.958192 1.859863 4.781464 35 H 5.550380 3.102485 5.206064 0.969871 5.919224 21 22 23 24 25 21 H 0.000000 22 H 3.748174 0.000000 23 H 3.784056 2.986734 0.000000 24 H 3.881778 2.538254 4.016649 0.000000 25 H 2.949162 2.330487 4.526239 3.371163 0.000000 26 H 3.621965 4.237925 3.708430 2.629959 4.975239 27 H 4.787331 3.380103 3.049964 2.371372 5.087652 28 H 6.518664 4.733842 3.404143 6.751725 6.351656 29 H 6.079986 5.390547 3.290256 7.166591 6.660478 30 H 5.836750 4.568696 2.256163 6.023505 6.308348 31 H 3.696477 4.670556 5.432095 2.547532 4.439848 32 H 2.191691 4.069862 4.942221 2.903242 3.177068 33 H 4.608175 7.721782 6.094022 8.167533 7.224840 34 H 2.490493 5.792074 4.985893 5.056099 5.298593 35 H 3.552067 6.186164 6.276462 4.640122 5.450363 26 27 28 29 30 26 H 0.000000 27 H 2.268867 0.000000 28 H 7.063207 5.826528 0.000000 29 H 6.910185 6.168702 1.764733 0.000000 30 H 5.771411 4.668579 1.785033 1.778759 0.000000 31 H 2.408447 3.949562 8.630985 8.611674 7.653642 32 H 3.058489 4.511960 7.955407 7.814925 7.183354 33 H 6.773062 8.105064 7.924325 6.510975 7.109707 34 H 3.444483 5.428588 8.096494 7.324598 6.972039 35 H 3.499759 5.633995 9.547381 9.100189 8.473119 31 32 33 34 35 31 H 0.000000 32 H 1.773686 0.000000 33 H 7.594946 6.411647 0.000000 34 H 3.741444 2.990488 4.032924 0.000000 35 H 2.373605 2.318682 6.244965 2.326013 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293902 -0.016549 0.707326 2 6 0 0.213013 -0.001094 0.450913 3 6 0 -1.774471 1.459379 0.779366 4 7 0 -2.011203 -0.778276 -0.286292 5 8 0 0.490000 0.675884 -0.775491 6 8 0 0.721673 -1.297716 0.317183 7 6 0 -1.306462 2.292324 -0.430349 8 8 0 -1.249844 2.115622 1.934325 9 6 0 -2.842762 -1.810073 0.058801 10 6 0 0.185183 2.068105 -0.764050 11 15 0 2.292046 -1.491022 -0.113901 12 8 0 -2.128911 1.878826 -1.520459 13 6 0 -3.485700 -2.541698 -1.107744 14 8 0 -3.051342 -2.130655 1.223560 15 6 0 1.159897 2.865327 0.111146 16 8 0 2.761717 -2.563268 0.994090 17 8 0 3.031068 -0.168616 0.412344 18 8 0 2.513007 -1.919172 -1.510259 19 8 0 2.481019 2.476631 -0.288471 20 1 0 -1.499047 -0.506344 1.665005 21 1 0 0.717119 0.509214 1.279385 22 1 0 -2.871818 1.468576 0.781427 23 1 0 -1.910156 -0.497253 -1.251134 24 1 0 -1.477472 3.352996 -0.191966 25 1 0 -1.588631 1.654495 2.717927 26 1 0 0.362197 2.381417 -1.800795 27 1 0 -1.847824 2.360929 -2.313769 28 1 0 -4.563672 -2.606005 -0.934580 29 1 0 -3.095626 -3.564374 -1.136206 30 1 0 -3.301844 -2.069145 -2.077347 31 1 0 0.999570 3.936685 -0.075828 32 1 0 0.993062 2.681047 1.176886 33 1 0 3.189732 -3.309185 0.543659 34 1 0 2.797575 0.655596 -0.081802 35 1 0 3.118681 2.930002 0.284670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3936740 0.3078867 0.2102113 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.1906591653 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66151127 A.U. after 9 cycles Convg = 0.7090D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000379538 RMS 0.000044209 Step number 32 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 6.74D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00199 0.00355 0.00502 0.00683 Eigenvalues --- 0.00787 0.01073 0.01328 0.01396 0.01587 Eigenvalues --- 0.01826 0.02700 0.03168 0.03335 0.03382 Eigenvalues --- 0.03659 0.04422 0.04852 0.04971 0.05183 Eigenvalues --- 0.05255 0.05593 0.05680 0.05854 0.05994 Eigenvalues --- 0.06267 0.06561 0.06807 0.07019 0.07348 Eigenvalues --- 0.07445 0.07488 0.08080 0.08521 0.10355 Eigenvalues --- 0.10669 0.11392 0.11937 0.13606 0.14522 Eigenvalues --- 0.14790 0.15547 0.15758 0.15854 0.16003 Eigenvalues --- 0.16008 0.16038 0.16062 0.16210 0.16418 Eigenvalues --- 0.16680 0.17183 0.18062 0.19292 0.21337 Eigenvalues --- 0.21524 0.22202 0.22899 0.24120 0.25076 Eigenvalues --- 0.25391 0.25552 0.26163 0.26554 0.27403 Eigenvalues --- 0.28635 0.29674 0.33102 0.34139 0.34269 Eigenvalues --- 0.34341 0.34409 0.34478 0.34494 0.34608 Eigenvalues --- 0.34664 0.34774 0.35502 0.37958 0.39080 Eigenvalues --- 0.40395 0.41423 0.42370 0.42546 0.45193 Eigenvalues --- 0.47730 0.51270 0.51372 0.51542 0.56772 Eigenvalues --- 0.62379 0.64532 0.76033 0.78255 0.82147 Eigenvalues --- 0.93178 0.95414 1.01656 1.104211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.01666 -0.93085 -0.76863 0.54289 0.52386 DIIS coeff's: -0.41687 -0.10262 0.00681 0.13226 -0.02191 DIIS coeff's: 0.01818 0.03144 -0.04700 -0.00058 0.02577 DIIS coeff's: -0.00711 -0.00079 -0.00393 -0.00031 0.00271 Cosine: 0.547 > 0.500 Length: 3.010 GDIIS step was calculated using 20 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00610265 RMS(Int)= 0.00005608 Iteration 2 RMS(Cart)= 0.00005767 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88873 0.00003 -0.00028 0.00022 -0.00006 2.88867 R2 2.93638 0.00001 0.00012 -0.00001 0.00011 2.93649 R3 2.72673 -0.00003 -0.00017 0.00011 -0.00007 2.72666 R4 2.06934 -0.00001 0.00003 -0.00005 -0.00002 2.06932 R5 2.69846 -0.00010 0.00047 -0.00019 0.00027 2.69874 R6 2.64416 0.00011 -0.00020 0.00013 -0.00007 2.64409 R7 2.07087 0.00003 -0.00001 0.00006 0.00005 2.07092 R8 2.91302 0.00001 0.00005 -0.00004 0.00001 2.91304 R9 2.69895 0.00003 0.00005 -0.00001 0.00004 2.69899 R10 2.07376 -0.00001 0.00001 -0.00003 -0.00002 2.07374 R11 2.58774 -0.00005 0.00020 -0.00003 0.00016 2.58790 R12 1.90863 -0.00001 -0.00008 0.00002 -0.00006 1.90857 R13 2.69332 0.00011 -0.00019 0.00019 -0.00001 2.69331 R14 3.09896 0.00016 0.00031 0.00008 0.00039 3.09935 R15 2.91939 -0.00005 -0.00007 -0.00009 -0.00016 2.91923 R16 2.69625 0.00001 -0.00020 0.00002 -0.00018 2.69607 R17 2.07964 -0.00000 0.00004 0.00002 0.00006 2.07970 R18 1.83357 -0.00000 -0.00004 0.00002 -0.00002 1.83355 R19 2.87181 0.00000 0.00000 -0.00003 -0.00002 2.87178 R20 2.31670 0.00001 -0.00009 0.00004 -0.00005 2.31665 R21 2.89788 0.00001 0.00003 -0.00006 -0.00003 2.89785 R22 2.07383 -0.00001 0.00014 -0.00005 0.00009 2.07392 R23 3.04589 0.00026 0.00021 0.00007 0.00028 3.04617 R24 3.03055 -0.00038 -0.00042 -0.00013 -0.00054 3.03000 R25 2.79140 0.00003 0.00013 -0.00004 0.00009 2.79148 R26 1.83291 -0.00001 0.00002 -0.00001 0.00001 1.83292 R27 2.06676 -0.00001 -0.00020 -0.00005 -0.00025 2.06651 R28 2.06909 0.00001 0.00017 0.00006 0.00022 2.06931 R29 2.06771 0.00000 0.00002 0.00002 0.00004 2.06775 R30 2.70973 -0.00007 0.00026 -0.00019 0.00006 2.70979 R31 2.07739 0.00001 -0.00011 0.00005 -0.00006 2.07733 R32 2.06802 0.00001 -0.00002 0.00003 0.00002 2.06803 R33 1.83457 -0.00001 0.00010 -0.00005 0.00005 1.83462 R34 1.86885 0.00004 0.00003 -0.00002 0.00002 1.86886 R35 1.83279 -0.00000 -0.00002 0.00001 -0.00001 1.83278 A1 1.87869 -0.00000 0.00013 0.00005 0.00017 1.87886 A2 1.96046 0.00001 -0.00003 0.00008 0.00005 1.96051 A3 1.91335 -0.00001 -0.00002 -0.00014 -0.00016 1.91318 A4 1.96017 0.00000 0.00018 0.00001 0.00019 1.96036 A5 1.90325 0.00001 -0.00036 0.00000 -0.00036 1.90289 A6 1.84728 -0.00001 0.00007 0.00000 0.00007 1.84736 A7 1.91779 0.00002 -0.00015 0.00009 -0.00006 1.91772 A8 1.94445 -0.00006 0.00003 -0.00012 -0.00008 1.94437 A9 1.90855 0.00001 0.00005 -0.00001 0.00004 1.90858 A10 1.86160 0.00003 0.00010 0.00005 0.00015 1.86174 A11 1.91696 -0.00001 -0.00016 0.00012 -0.00004 1.91692 A12 1.91405 0.00001 0.00014 -0.00013 0.00001 1.91406 A13 1.96380 0.00001 0.00018 0.00001 0.00019 1.96399 A14 1.93941 0.00001 -0.00009 -0.00008 -0.00018 1.93923 A15 1.89369 -0.00001 -0.00034 0.00018 -0.00016 1.89353 A16 1.84919 -0.00003 -0.00000 0.00000 0.00000 1.84919 A17 1.87605 0.00002 0.00019 -0.00011 0.00008 1.87613 A18 1.94115 -0.00000 0.00008 0.00000 0.00008 1.94123 A19 2.12481 0.00002 -0.00006 0.00005 0.00008 2.12490 A20 2.05015 -0.00002 -0.00006 0.00007 0.00011 2.05026 A21 2.10731 -0.00000 -0.00004 -0.00011 -0.00006 2.10725 A22 1.99843 -0.00002 0.00004 -0.00010 -0.00007 1.99836 A23 2.07427 0.00004 -0.00008 0.00002 -0.00005 2.07422 A24 1.96517 -0.00001 -0.00012 0.00007 -0.00006 1.96512 A25 1.84209 0.00002 0.00007 0.00004 0.00010 1.84219 A26 1.87929 0.00000 -0.00014 0.00006 -0.00007 1.87921 A27 1.92781 -0.00001 0.00033 -0.00013 0.00019 1.92800 A28 1.91422 -0.00000 -0.00010 -0.00001 -0.00010 1.91412 A29 1.93397 -0.00001 -0.00004 -0.00002 -0.00006 1.93391 A30 1.88226 -0.00000 -0.00003 -0.00002 -0.00006 1.88221 A31 2.01110 -0.00002 -0.00020 -0.00008 -0.00028 2.01082 A32 2.14097 0.00003 -0.00017 0.00013 -0.00003 2.14094 A33 2.13109 -0.00000 0.00036 -0.00006 0.00030 2.13139 A34 1.92838 0.00001 0.00011 -0.00001 0.00009 1.92847 A35 1.95678 -0.00004 -0.00008 0.00005 -0.00002 1.95676 A36 1.80987 0.00001 0.00006 0.00002 0.00008 1.80995 A37 1.99872 0.00003 0.00009 -0.00010 0.00000 1.99872 A38 1.89480 -0.00002 0.00015 -0.00007 0.00008 1.89489 A39 1.86316 0.00001 -0.00036 0.00012 -0.00024 1.86292 A40 1.74848 -0.00003 -0.00013 0.00002 -0.00011 1.74837 A41 1.83157 0.00005 0.00009 -0.00018 -0.00009 1.83147 A42 2.01076 -0.00002 -0.00013 0.00008 -0.00005 2.01071 A43 1.76064 0.00002 0.00007 0.00006 0.00013 1.76077 A44 1.99700 0.00001 -0.00011 -0.00001 -0.00011 1.99688 A45 2.07177 -0.00003 0.00019 0.00002 0.00020 2.07197 A46 1.88999 -0.00001 0.00012 -0.00010 0.00002 1.89001 A47 1.90050 -0.00000 -0.00000 -0.00003 -0.00004 1.90046 A48 1.89536 0.00001 0.00015 0.00013 0.00028 1.89564 A49 1.98364 -0.00001 -0.00029 -0.00017 -0.00046 1.98318 A50 1.87584 0.00001 0.00027 0.00012 0.00039 1.87623 A51 1.90849 0.00001 0.00038 0.00010 0.00048 1.90897 A52 1.89704 -0.00001 -0.00048 -0.00013 -0.00061 1.89643 A53 1.86047 0.00002 -0.00016 -0.00005 -0.00021 1.86026 A54 1.89324 0.00002 0.00032 -0.00017 0.00014 1.89338 A55 1.95127 -0.00004 -0.00001 -0.00002 -0.00003 1.95124 A56 1.92960 -0.00001 -0.00012 0.00015 0.00003 1.92962 A57 1.94573 0.00000 -0.00007 0.00007 0.00000 1.94574 A58 1.88338 0.00000 0.00005 0.00002 0.00007 1.88344 A59 1.89722 0.00001 -0.00033 0.00012 -0.00021 1.89701 A60 1.99816 -0.00008 -0.00011 0.00012 0.00002 1.99818 A61 1.89056 -0.00001 0.00001 -0.00007 -0.00005 1.89051 D1 -1.04014 -0.00000 0.00022 0.00014 0.00036 -1.03978 D2 -3.09940 -0.00001 0.00018 0.00010 0.00028 -3.09913 D3 1.06515 0.00000 -0.00004 0.00034 0.00029 1.06545 D4 1.12651 0.00001 0.00053 0.00024 0.00077 1.12727 D5 -0.93276 -0.00001 0.00048 0.00019 0.00068 -0.93208 D6 -3.05139 0.00001 0.00026 0.00043 0.00069 -3.05069 D7 -3.10817 -0.00000 0.00059 0.00019 0.00078 -3.10739 D8 1.11575 -0.00001 0.00054 0.00015 0.00069 1.11645 D9 -1.00288 -0.00000 0.00032 0.00039 0.00071 -1.00217 D10 0.89240 -0.00002 -0.00018 -0.00028 -0.00045 0.89195 D11 -1.17796 0.00000 -0.00024 -0.00022 -0.00046 -1.17842 D12 2.96589 0.00000 -0.00005 -0.00029 -0.00034 2.96555 D13 -1.27442 -0.00003 -0.00036 -0.00041 -0.00077 -1.27519 D14 2.93840 -0.00001 -0.00042 -0.00036 -0.00078 2.93762 D15 0.79907 -0.00001 -0.00023 -0.00043 -0.00066 0.79841 D16 2.96691 -0.00003 -0.00033 -0.00042 -0.00075 2.96617 D17 0.89655 -0.00000 -0.00039 -0.00037 -0.00075 0.89579 D18 -1.24279 -0.00001 -0.00020 -0.00044 -0.00064 -1.24342 D19 2.17769 -0.00005 0.00058 -0.00099 -0.00040 2.17729 D20 -1.00952 -0.00001 0.00366 -0.00056 0.00309 -1.00642 D21 -1.98478 -0.00004 0.00087 -0.00086 0.00001 -1.98477 D22 1.11120 -0.00001 0.00394 -0.00044 0.00350 1.11470 D23 0.09024 -0.00004 0.00058 -0.00085 -0.00027 0.08996 D24 -3.09697 -0.00000 0.00365 -0.00043 0.00322 -3.09375 D25 1.15795 -0.00001 0.00004 -0.00003 0.00000 1.15795 D26 -3.01531 -0.00005 0.00005 -0.00009 -0.00005 -3.01535 D27 -0.94226 -0.00002 0.00018 -0.00015 0.00003 -0.94223 D28 3.03420 -0.00005 -0.00265 -0.00014 -0.00278 3.03142 D29 0.94139 -0.00006 -0.00254 -0.00021 -0.00275 0.93864 D30 -1.13356 -0.00007 -0.00248 -0.00031 -0.00279 -1.13635 D31 -0.80090 0.00000 0.00032 0.00007 0.00039 -0.80051 D32 1.30352 0.00000 0.00068 -0.00003 0.00066 1.30418 D33 -2.91318 0.00001 0.00060 -0.00000 0.00060 -2.91257 D34 1.32163 0.00000 0.00031 -0.00003 0.00028 1.32192 D35 -2.85713 0.00000 0.00068 -0.00013 0.00055 -2.85657 D36 -0.79064 0.00001 0.00060 -0.00010 0.00050 -0.79014 D37 -2.88468 -0.00001 0.00050 -0.00008 0.00042 -2.88426 D38 -0.78026 -0.00001 0.00087 -0.00018 0.00069 -0.77957 D39 1.28623 -0.00000 0.00079 -0.00016 0.00063 1.28686 D40 -1.08269 -0.00001 -0.00290 -0.00022 -0.00312 -1.08581 D41 3.06237 -0.00000 -0.00307 -0.00018 -0.00325 3.05913 D42 1.02897 -0.00001 -0.00333 -0.00005 -0.00339 1.02559 D43 -3.10613 0.00002 0.00276 0.00077 0.00354 -3.10259 D44 0.02808 0.00002 0.00166 0.00040 0.00207 0.03015 D45 0.08256 -0.00001 -0.00041 0.00033 -0.00007 0.08248 D46 -3.06642 -0.00001 -0.00150 -0.00004 -0.00154 -3.06796 D47 -1.01581 -0.00001 -0.00019 -0.00012 -0.00030 -1.01611 D48 1.23657 0.00000 -0.00002 -0.00021 -0.00024 1.23634 D49 -3.04319 0.00001 -0.00044 -0.00004 -0.00048 -3.04367 D50 2.29534 -0.00000 0.00283 0.00038 0.00321 2.29855 D51 0.47563 -0.00003 0.00277 0.00036 0.00313 0.47876 D52 -1.83615 -0.00001 0.00254 0.00043 0.00297 -1.83318 D53 0.81831 -0.00000 -0.00007 0.00011 0.00004 0.81835 D54 -1.41126 0.00002 -0.00014 0.00013 -0.00001 -1.41127 D55 2.79208 -0.00000 0.00015 0.00010 0.00024 2.79232 D56 -1.23615 -0.00002 -0.00028 0.00011 -0.00018 -1.23632 D57 2.81747 0.00000 -0.00036 0.00013 -0.00023 2.81724 D58 0.73762 -0.00002 -0.00007 0.00009 0.00002 0.73764 D59 2.91050 -0.00001 -0.00038 0.00023 -0.00016 2.91034 D60 0.68093 0.00002 -0.00046 0.00025 -0.00021 0.68072 D61 -1.39892 -0.00001 -0.00017 0.00021 0.00004 -1.39888 D62 -3.11076 -0.00001 0.00908 0.00014 0.00922 -3.10154 D63 -0.98207 -0.00001 0.00915 0.00018 0.00932 -0.97274 D64 1.14286 -0.00002 0.00922 0.00006 0.00928 1.15214 D65 -2.26069 -0.00003 -0.01661 -0.00639 -0.02300 -2.28370 D66 1.98486 -0.00004 -0.01701 -0.00659 -0.02360 1.96126 D67 -0.12873 -0.00003 -0.01632 -0.00640 -0.02272 -0.15145 D68 0.88823 -0.00003 -0.01551 -0.00603 -0.02154 0.86670 D69 -1.14939 -0.00004 -0.01592 -0.00622 -0.02214 -1.17153 D70 3.02020 -0.00003 -0.01522 -0.00604 -0.02126 2.99894 D71 0.87131 -0.00001 0.00044 -0.00023 0.00021 0.87153 D72 2.94951 0.00001 0.00037 -0.00017 0.00021 2.94972 D73 -1.25900 -0.00000 0.00063 -0.00027 0.00036 -1.25864 D74 3.08636 -0.00000 0.00062 -0.00028 0.00033 3.08669 D75 -1.11863 0.00001 0.00055 -0.00022 0.00032 -1.11831 D76 0.95604 0.00000 0.00080 -0.00032 0.00048 0.95652 D77 -1.09930 -0.00000 0.00062 -0.00035 0.00027 -1.09903 D78 0.97890 0.00001 0.00055 -0.00029 0.00026 0.97916 D79 3.05357 0.00000 0.00081 -0.00039 0.00041 3.05399 D80 2.23959 -0.00002 -0.00276 -0.00003 -0.00278 2.23680 D81 -2.16680 0.00003 -0.00268 -0.00020 -0.00288 -2.16968 D82 0.07830 0.00001 -0.00245 -0.00014 -0.00259 0.07571 D83 -1.22281 -0.00003 -0.00286 0.00014 -0.00273 -1.22554 D84 -3.03346 -0.00002 -0.00277 0.00014 -0.00263 -3.03608 D85 1.05384 -0.00004 -0.00281 0.00009 -0.00272 1.05112 D86 -3.08682 0.00002 -0.00246 0.00021 -0.00225 -3.08906 D87 1.14201 -0.00001 -0.00268 0.00036 -0.00231 1.13970 D88 -0.95301 -0.00001 -0.00261 0.00019 -0.00242 -0.95543 Item Value Threshold Converged? Maximum Force 0.000380 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.045441 0.010000 NO RMS Displacement 0.006103 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528619 0.000000 3 C 1.553925 2.488342 0.000000 4 N 1.442887 2.468715 2.489913 0.000000 5 O 2.420884 1.428110 2.856432 2.934703 0.000000 6 O 2.419819 1.399193 3.747849 2.846075 2.267962 7 C 2.574193 2.889029 1.541513 3.154585 2.441167 8 O 2.460329 2.970343 1.428242 3.726276 3.527732 9 C 2.456984 3.572612 3.514513 1.369459 4.241170 10 C 2.949274 2.399748 2.567556 3.627509 1.425240 11 P 3.963184 2.619514 5.102988 4.363949 2.893675 12 O 3.042518 3.592920 2.364503 2.933789 2.976953 13 C 3.804411 4.748730 4.744604 2.440862 5.124694 14 O 2.797379 3.973897 3.835687 2.278293 4.941810 15 C 3.831403 3.037678 3.321582 4.846908 2.455277 16 O 4.799102 3.655920 6.069011 5.253579 4.333854 17 O 4.338599 2.824126 5.088751 5.126814 2.929404 18 O 4.796947 3.578616 5.916977 4.820256 3.368323 19 O 4.632005 3.439291 4.503741 5.547676 2.728218 20 H 1.095039 2.158650 2.173322 2.035651 3.363003 21 H 2.155912 1.095884 2.713477 3.398918 2.074212 22 H 2.168082 3.432996 1.097376 2.632147 3.788513 23 H 2.108661 2.764915 2.824783 1.009972 2.713012 24 H 3.492418 3.810718 2.148806 4.167525 3.373141 25 H 2.632156 3.338067 1.957171 3.889200 4.183032 26 H 3.845194 3.281792 3.474615 4.233216 1.994192 27 H 3.881549 4.175159 3.222566 3.738331 3.260616 28 H 4.488581 5.617798 5.232474 3.212403 6.035660 29 H 4.377337 5.100503 5.531175 3.099305 5.547690 30 H 4.000549 4.802763 4.786984 2.558109 4.864010 31 H 4.636668 4.049818 3.816004 5.598652 3.373759 32 H 3.567068 2.885594 3.051163 4.809603 2.843285 33 H 5.564890 4.451335 6.888089 5.840119 4.989492 34 H 4.222814 2.721374 4.724028 5.023683 2.410891 35 H 5.323488 4.131586 5.133883 6.356493 3.621911 6 7 8 9 10 6 O 0.000000 7 C 4.190693 0.000000 8 O 4.260889 2.371966 0.000000 9 C 3.609804 4.408832 4.632965 0.000000 10 C 3.575820 1.544788 3.056684 4.989241 0.000000 11 P 1.640107 5.230318 5.455543 5.146381 4.185908 12 O 4.647427 1.426701 3.572644 4.077738 2.441943 13 C 4.609669 5.347784 5.996132 1.519681 5.903568 14 O 3.969543 5.034315 4.666031 1.225917 5.662063 15 C 4.191067 2.589217 3.113420 6.155166 1.533478 16 O 2.494475 6.493932 6.238537 5.730814 5.584383 17 O 2.572242 5.058855 5.088212 6.108868 3.806799 18 O 2.633546 5.783686 6.503309 5.579011 4.673836 19 O 4.208090 3.794433 4.358129 6.844042 2.379733 20 H 2.715629 3.501372 2.646752 2.466982 3.919451 21 H 2.047151 3.193628 2.623293 4.420429 2.624654 22 H 4.558437 2.144189 2.092587 3.357552 3.477404 23 H 3.163829 2.972428 4.173893 2.075878 3.349101 24 H 5.169640 1.100531 2.470384 5.347411 2.177634 25 H 4.454223 3.224486 0.970273 4.543965 3.930533 26 H 4.260714 2.161153 4.076916 5.595794 1.097472 27 H 5.181869 1.960814 4.297559 4.899478 2.569111 28 H 5.583664 5.920785 6.452969 2.140388 6.678204 29 H 4.653486 6.155683 6.710548 2.137935 6.514812 30 H 4.752846 5.069607 6.146803 2.199913 5.570213 31 H 5.256447 2.854257 3.523504 6.914640 2.151459 32 H 4.079157 2.832441 2.434208 6.010848 2.189857 33 H 3.191037 7.248039 7.149426 6.231146 6.296477 34 H 2.879259 4.434203 4.755209 6.158668 3.048883 35 H 4.861372 4.527612 4.741262 7.620537 3.232247 11 12 13 14 15 11 P 0.000000 12 O 5.732900 0.000000 13 C 5.950630 4.646217 0.000000 14 O 5.546243 4.946343 2.406944 0.000000 15 C 4.506799 3.801444 7.232253 6.627954 0.000000 16 O 1.611965 7.069503 6.585336 5.835739 5.730169 17 O 1.603409 5.878815 7.096574 6.443481 3.578957 18 O 1.477190 5.993289 6.036667 6.203015 5.228400 19 O 3.976059 4.808813 7.838637 7.356844 1.433960 20 H 4.302725 4.029641 3.971999 2.290081 4.565654 21 H 2.903542 4.221256 5.714410 4.601641 2.666589 22 H 6.018544 2.453209 4.477416 3.629731 4.319114 23 H 4.460725 2.405375 2.584750 3.177183 4.753463 24 H 6.137896 2.088547 6.297128 5.877899 2.698899 25 H 5.746587 4.278119 5.987731 4.323593 3.978074 26 H 4.642374 2.556910 6.288239 6.416315 2.127280 27 H 6.059018 0.969942 5.308115 5.841174 3.893884 28 H 6.988368 5.157666 1.093552 2.671302 7.997855 29 H 5.839828 5.534352 1.095032 2.769945 7.796536 30 H 5.964152 4.153795 1.094204 3.309958 7.005605 31 H 5.579599 4.013494 7.947764 7.409878 1.099274 32 H 4.556850 4.203140 7.249212 6.285156 1.094355 33 H 2.131658 7.709340 6.909336 6.387410 6.515491 34 H 2.205328 5.277652 7.122981 6.611185 2.759508 35 H 4.517251 5.647817 8.688718 8.036160 1.967509 16 17 18 19 20 16 O 0.000000 17 O 2.479008 0.000000 18 O 2.597856 2.651219 0.000000 19 O 5.209190 2.792432 4.561845 0.000000 20 H 4.781467 4.713350 5.307353 5.343084 0.000000 21 H 3.704788 2.564381 4.111721 3.072304 2.467694 22 H 6.932886 6.138270 6.758896 5.550957 2.562200 23 H 5.575751 5.221822 4.645736 5.389957 2.944959 24 H 7.375806 5.754068 6.738936 4.055167 4.282574 25 H 6.307326 5.481196 6.892074 5.128008 2.406193 26 H 6.165471 4.303849 4.813183 2.604385 4.880084 27 H 7.505545 6.128772 6.150082 4.776241 4.914666 28 H 7.564452 8.088041 7.125387 8.719126 4.536276 29 H 6.291335 7.153416 5.829325 8.247573 4.440242 30 H 6.822521 7.072374 5.851234 7.574787 4.438746 31 H 6.820714 4.608004 6.214301 2.090878 5.385545 32 H 5.540166 3.588070 5.539308 2.098390 4.074123 33 H 0.970839 3.148329 2.570473 5.889729 5.577731 34 H 3.394273 0.988959 2.957247 1.861103 4.783505 35 H 5.553809 3.105661 5.207247 0.969866 5.919718 21 22 23 24 25 21 H 0.000000 22 H 3.748500 0.000000 23 H 3.783390 2.988737 0.000000 24 H 3.881830 2.538539 4.019612 0.000000 25 H 2.952353 2.329344 4.527808 3.370146 0.000000 26 H 3.621987 4.237956 3.710138 2.629902 4.976009 27 H 4.783726 3.381712 3.048731 2.374651 5.087864 28 H 6.521820 4.749376 3.415113 6.770444 6.359448 29 H 6.066991 5.389462 3.276083 7.159557 6.658851 30 H 5.840531 4.562104 2.257365 6.020786 6.305274 31 H 3.696141 4.670502 5.433585 2.547203 4.440053 32 H 2.191095 4.070019 4.942662 2.903283 3.178610 33 H 4.610754 7.721630 6.086812 8.167627 7.231269 34 H 2.493257 5.794545 4.985581 5.058237 5.304566 35 H 3.553235 6.186753 6.276879 4.639625 5.453428 26 27 28 29 30 26 H 0.000000 27 H 2.264187 0.000000 28 H 7.078156 5.846153 0.000000 29 H 6.895014 6.155140 1.764975 0.000000 30 H 5.774861 4.663561 1.785246 1.778482 0.000000 31 H 2.408447 3.949031 8.644902 8.598747 7.654888 32 H 3.058388 4.510391 7.964524 7.802445 7.184726 33 H 6.771366 8.095431 7.908335 6.484954 7.114892 34 H 3.445102 5.423848 8.100226 7.305610 6.979935 35 H 3.498753 5.629934 9.555842 9.083980 8.478258 31 32 33 34 35 31 H 0.000000 32 H 1.773710 0.000000 33 H 7.596403 6.414190 0.000000 34 H 3.743450 2.993249 4.033454 0.000000 35 H 2.372758 2.319474 6.249337 2.328452 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294560 -0.015326 0.707006 2 6 0 0.212594 -0.000420 0.452165 3 6 0 -1.775180 1.460738 0.777160 4 7 0 -2.010963 -0.778279 -0.286269 5 8 0 0.490978 0.675821 -0.774497 6 8 0 0.720953 -1.297268 0.319890 7 6 0 -1.305474 2.292931 -0.432425 8 8 0 -1.252111 2.117673 1.932456 9 6 0 -2.842757 -1.809847 0.059280 10 6 0 0.186442 2.068106 -0.764102 11 15 0 2.290859 -1.491353 -0.113331 12 8 0 -2.126821 1.879458 -1.523252 13 6 0 -3.480650 -2.545645 -1.107392 14 8 0 -3.053914 -2.127775 1.224273 15 6 0 1.160277 2.865516 0.111878 16 8 0 2.760772 -2.565616 0.992821 17 8 0 3.031335 -0.170430 0.413716 18 8 0 2.509762 -1.918099 -1.510492 19 8 0 2.481708 2.476351 -0.286380 20 1 0 -1.500600 -0.503796 1.665157 21 1 0 0.716007 0.510331 1.280820 22 1 0 -2.872518 1.469810 0.777695 23 1 0 -1.906792 -0.500384 -1.251653 24 1 0 -1.476328 3.353795 -0.194638 25 1 0 -1.594396 1.658834 2.715869 26 1 0 0.365007 2.381030 -1.800749 27 1 0 -1.839100 2.354896 -2.318212 28 1 0 -4.555780 -2.631180 -0.926736 29 1 0 -3.071497 -3.560623 -1.146219 30 1 0 -3.312376 -2.063144 -2.074945 31 1 0 1.000388 3.936831 -0.075527 32 1 0 0.992334 2.681475 1.177493 33 1 0 3.185327 -3.312432 0.540551 34 1 0 2.799765 0.654205 -0.080644 35 1 0 3.118968 2.931361 0.285900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3935101 0.3080377 0.2102360 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.1991033920 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66151497 A.U. after 9 cycles Convg = 0.8466D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000308935 RMS 0.000041440 Step number 33 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.62D+00 RLast= 5.90D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00159 0.00342 0.00502 0.00682 Eigenvalues --- 0.00786 0.01066 0.01298 0.01393 0.01608 Eigenvalues --- 0.01713 0.02696 0.03144 0.03343 0.03372 Eigenvalues --- 0.03648 0.04452 0.04850 0.04970 0.05190 Eigenvalues --- 0.05254 0.05586 0.05671 0.05863 0.05987 Eigenvalues --- 0.06263 0.06551 0.06787 0.07030 0.07327 Eigenvalues --- 0.07450 0.07485 0.08075 0.08504 0.10314 Eigenvalues --- 0.10635 0.11388 0.11984 0.13592 0.14529 Eigenvalues --- 0.14752 0.15552 0.15755 0.15849 0.16003 Eigenvalues --- 0.16009 0.16034 0.16073 0.16234 0.16427 Eigenvalues --- 0.16681 0.17222 0.18047 0.19340 0.20825 Eigenvalues --- 0.21369 0.22166 0.22915 0.24276 0.25065 Eigenvalues --- 0.25387 0.25600 0.26153 0.26545 0.27431 Eigenvalues --- 0.28462 0.29739 0.33025 0.34143 0.34260 Eigenvalues --- 0.34296 0.34417 0.34478 0.34494 0.34608 Eigenvalues --- 0.34662 0.34763 0.35497 0.38118 0.39036 Eigenvalues --- 0.40375 0.41406 0.42295 0.42475 0.45173 Eigenvalues --- 0.47517 0.51269 0.51372 0.51536 0.56381 Eigenvalues --- 0.62341 0.64845 0.74923 0.77379 0.78311 Eigenvalues --- 0.91536 0.93498 1.01620 1.139861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.433 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.54559 -1.36522 -1.50619 1.13446 0.96973 DIIS coeff's: -0.87849 -0.42770 0.34956 0.42101 -0.16714 DIIS coeff's: -0.11718 0.00469 0.03063 0.01757 -0.00477 DIIS coeff's: -0.02574 0.01855 0.01478 -0.01435 0.00694 DIIS coeff's: -0.00674 Cosine: 0.653 > 0.500 Length: 3.057 GDIIS step was calculated using 21 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00944820 RMS(Int)= 0.00015806 Iteration 2 RMS(Cart)= 0.00016376 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88867 0.00003 0.00003 0.00005 0.00008 2.88875 R2 2.93649 -0.00000 0.00013 -0.00015 -0.00001 2.93648 R3 2.72666 -0.00003 -0.00014 -0.00000 -0.00014 2.72652 R4 2.06932 -0.00000 0.00003 -0.00005 -0.00002 2.06930 R5 2.69874 -0.00017 -0.00010 -0.00003 -0.00013 2.69860 R6 2.64409 0.00008 0.00011 0.00005 0.00016 2.64425 R7 2.07092 0.00002 0.00008 0.00002 0.00010 2.07102 R8 2.91304 0.00001 -0.00001 0.00000 -0.00001 2.91303 R9 2.69899 0.00003 0.00008 0.00002 0.00011 2.69909 R10 2.07374 -0.00001 -0.00005 0.00001 -0.00004 2.07370 R11 2.58790 -0.00010 -0.00004 0.00001 -0.00002 2.58788 R12 1.90857 0.00000 -0.00004 0.00000 -0.00004 1.90853 R13 2.69331 0.00005 0.00034 -0.00005 0.00029 2.69360 R14 3.09935 0.00003 0.00060 0.00006 0.00066 3.10002 R15 2.91923 -0.00003 -0.00040 0.00011 -0.00029 2.91894 R16 2.69607 0.00004 -0.00002 0.00004 0.00002 2.69609 R17 2.07970 -0.00001 0.00009 -0.00005 0.00004 2.07974 R18 1.83355 0.00000 -0.00001 -0.00000 -0.00001 1.83354 R19 2.87178 0.00001 0.00001 0.00001 0.00002 2.87180 R20 2.31665 0.00002 -0.00001 -0.00001 -0.00003 2.31662 R21 2.89785 0.00001 0.00004 -0.00003 0.00001 2.89786 R22 2.07392 -0.00002 0.00006 -0.00003 0.00003 2.07395 R23 3.04617 0.00014 0.00045 0.00003 0.00048 3.04665 R24 3.03000 -0.00021 -0.00088 0.00004 -0.00084 3.02916 R25 2.79148 -0.00001 0.00010 -0.00004 0.00006 2.79154 R26 1.83292 -0.00001 0.00001 -0.00002 -0.00001 1.83292 R27 2.06651 -0.00001 -0.00030 -0.00009 -0.00039 2.06613 R28 2.06931 0.00000 0.00029 0.00005 0.00033 2.06964 R29 2.06775 0.00001 0.00006 0.00003 0.00009 2.06784 R30 2.70979 -0.00006 -0.00011 0.00001 -0.00010 2.70970 R31 2.07733 0.00002 -0.00001 -0.00002 -0.00003 2.07730 R32 2.06803 0.00000 0.00003 0.00000 0.00004 2.06807 R33 1.83462 -0.00004 -0.00001 -0.00001 -0.00001 1.83461 R34 1.86886 0.00000 0.00022 -0.00002 0.00019 1.86905 R35 1.83278 -0.00000 0.00000 0.00001 0.00001 1.83279 A1 1.87886 -0.00003 0.00009 -0.00008 0.00001 1.87888 A2 1.96051 0.00002 0.00024 -0.00002 0.00022 1.96074 A3 1.91318 0.00000 -0.00038 0.00005 -0.00034 1.91285 A4 1.96036 -0.00000 -0.00002 0.00009 0.00007 1.96043 A5 1.90289 0.00002 -0.00020 0.00011 -0.00009 1.90280 A6 1.84736 -0.00001 0.00024 -0.00015 0.00010 1.84746 A7 1.91772 0.00004 0.00024 -0.00003 0.00021 1.91793 A8 1.94437 0.00006 -0.00001 -0.00005 -0.00005 1.94431 A9 1.90858 -0.00001 -0.00022 0.00002 -0.00020 1.90838 A10 1.86174 -0.00007 0.00007 0.00002 0.00010 1.86184 A11 1.91692 -0.00000 0.00007 0.00002 0.00008 1.91700 A12 1.91406 -0.00002 -0.00014 0.00002 -0.00012 1.91393 A13 1.96399 -0.00000 0.00003 0.00002 0.00006 1.96404 A14 1.93923 0.00002 -0.00015 0.00008 -0.00008 1.93915 A15 1.89353 -0.00000 0.00014 -0.00019 -0.00005 1.89348 A16 1.84919 -0.00003 -0.00002 -0.00003 -0.00005 1.84914 A17 1.87613 0.00002 0.00004 0.00005 0.00009 1.87622 A18 1.94123 -0.00000 -0.00002 0.00008 0.00005 1.94129 A19 2.12490 0.00002 0.00022 -0.00006 0.00008 2.12498 A20 2.05026 -0.00002 0.00021 -0.00009 0.00005 2.05030 A21 2.10725 0.00000 -0.00013 0.00019 -0.00002 2.10723 A22 1.99836 -0.00001 0.00004 -0.00003 0.00002 1.99838 A23 2.07422 -0.00031 -0.00040 -0.00006 -0.00046 2.07376 A24 1.96512 -0.00001 0.00015 -0.00004 0.00012 1.96524 A25 1.84219 0.00001 0.00006 -0.00005 0.00001 1.84220 A26 1.87921 0.00000 -0.00002 -0.00001 -0.00004 1.87917 A27 1.92800 -0.00000 0.00002 0.00016 0.00018 1.92818 A28 1.91412 -0.00000 -0.00008 -0.00009 -0.00018 1.91394 A29 1.93391 -0.00000 -0.00014 0.00004 -0.00009 1.93382 A30 1.88221 0.00001 -0.00019 0.00019 -0.00001 1.88220 A31 2.01082 -0.00001 -0.00029 -0.00007 -0.00037 2.01045 A32 2.14094 0.00001 -0.00001 -0.00006 -0.00007 2.14087 A33 2.13139 -0.00000 0.00029 0.00012 0.00042 2.13181 A34 1.92847 0.00001 0.00026 -0.00011 0.00017 1.92864 A35 1.95676 -0.00008 -0.00065 0.00005 -0.00060 1.95616 A36 1.80995 0.00001 0.00002 -0.00015 -0.00014 1.80982 A37 1.99872 0.00007 0.00048 -0.00003 0.00045 1.99918 A38 1.89489 -0.00002 -0.00016 0.00023 0.00007 1.89496 A39 1.86292 0.00001 -0.00001 0.00000 -0.00000 1.86291 A40 1.74837 0.00002 -0.00025 0.00006 -0.00019 1.74818 A41 1.83147 -0.00006 0.00030 0.00001 0.00031 1.83178 A42 2.01071 0.00001 -0.00036 0.00009 -0.00028 2.01043 A43 1.76077 0.00001 -0.00015 -0.00005 -0.00020 1.76057 A44 1.99688 0.00003 0.00010 -0.00007 0.00002 1.99690 A45 2.07197 -0.00001 0.00032 -0.00002 0.00029 2.07226 A46 1.89001 -0.00001 0.00015 -0.00006 0.00009 1.89010 A47 1.90046 -0.00000 -0.00006 -0.00001 -0.00007 1.90039 A48 1.89564 0.00001 0.00035 0.00007 0.00042 1.89607 A49 1.98318 -0.00000 -0.00052 -0.00013 -0.00065 1.98253 A50 1.87623 0.00001 0.00045 0.00018 0.00063 1.87686 A51 1.90897 0.00000 0.00064 0.00008 0.00073 1.90970 A52 1.89643 -0.00001 -0.00082 -0.00017 -0.00099 1.89544 A53 1.86026 0.00004 -0.00027 0.00013 -0.00013 1.86013 A54 1.89338 0.00001 0.00049 -0.00021 0.00028 1.89367 A55 1.95124 -0.00004 -0.00041 0.00015 -0.00026 1.95098 A56 1.92962 -0.00000 0.00000 0.00009 0.00010 1.92972 A57 1.94574 -0.00001 0.00009 -0.00006 0.00003 1.94577 A58 1.88344 0.00000 0.00010 -0.00011 -0.00001 1.88343 A59 1.89701 0.00001 -0.00013 -0.00004 -0.00017 1.89684 A60 1.99818 -0.00010 -0.00009 -0.00004 -0.00013 1.99805 A61 1.89051 -0.00000 -0.00017 0.00038 0.00021 1.89073 D1 -1.03978 -0.00002 0.00028 -0.00010 0.00017 -1.03960 D2 -3.09913 0.00001 0.00004 -0.00008 -0.00004 -3.09917 D3 1.06545 0.00000 0.00037 -0.00009 0.00028 1.06573 D4 1.12727 -0.00002 0.00047 -0.00006 0.00042 1.12769 D5 -0.93208 0.00000 0.00024 -0.00004 0.00020 -0.93188 D6 -3.05069 -0.00000 0.00057 -0.00004 0.00053 -3.05017 D7 -3.10739 -0.00003 0.00068 -0.00022 0.00046 -3.10693 D8 1.11645 -0.00000 0.00044 -0.00020 0.00024 1.11669 D9 -1.00217 -0.00001 0.00077 -0.00020 0.00057 -1.00160 D10 0.89195 -0.00002 -0.00030 0.00009 -0.00020 0.89175 D11 -1.17842 0.00000 -0.00018 0.00007 -0.00011 -1.17854 D12 2.96555 -0.00000 -0.00015 0.00005 -0.00009 2.96545 D13 -1.27519 -0.00003 -0.00065 0.00011 -0.00054 -1.27573 D14 2.93762 -0.00001 -0.00054 0.00009 -0.00045 2.93717 D15 0.79841 -0.00001 -0.00050 0.00007 -0.00043 0.79798 D16 2.96617 -0.00003 -0.00081 0.00017 -0.00064 2.96552 D17 0.89579 -0.00000 -0.00070 0.00014 -0.00056 0.89523 D18 -1.24342 -0.00001 -0.00066 0.00013 -0.00054 -1.24396 D19 2.17729 -0.00004 -0.00170 -0.00145 -0.00315 2.17414 D20 -1.00642 -0.00001 0.00019 -0.00053 -0.00034 -1.00676 D21 -1.98477 -0.00005 -0.00142 -0.00150 -0.00292 -1.98769 D22 1.11470 -0.00003 0.00047 -0.00058 -0.00011 1.11459 D23 0.08996 -0.00004 -0.00152 -0.00141 -0.00293 0.08703 D24 -3.09375 -0.00002 0.00037 -0.00048 -0.00012 -3.09387 D25 1.15795 0.00001 -0.00058 0.00018 -0.00040 1.15754 D26 -3.01535 0.00006 -0.00041 0.00012 -0.00029 -3.01565 D27 -0.94223 -0.00001 -0.00051 0.00017 -0.00034 -0.94257 D28 3.03142 -0.00003 -0.00199 -0.00010 -0.00209 3.02933 D29 0.93864 -0.00007 -0.00232 -0.00005 -0.00237 0.93627 D30 -1.13635 -0.00002 -0.00236 -0.00010 -0.00246 -1.13881 D31 -0.80051 -0.00000 0.00027 -0.00012 0.00015 -0.80037 D32 1.30418 -0.00000 0.00043 0.00001 0.00045 1.30463 D33 -2.91257 0.00001 0.00030 0.00003 0.00032 -2.91225 D34 1.32192 -0.00000 0.00008 -0.00004 0.00005 1.32196 D35 -2.85657 0.00000 0.00024 0.00010 0.00034 -2.85623 D36 -0.79014 0.00001 0.00011 0.00011 0.00022 -0.78992 D37 -2.88426 -0.00001 0.00006 0.00006 0.00012 -2.88414 D38 -0.77957 -0.00001 0.00022 0.00020 0.00042 -0.77915 D39 1.28686 -0.00000 0.00009 0.00021 0.00030 1.28716 D40 -1.08581 -0.00000 -0.00314 0.00042 -0.00271 -1.08852 D41 3.05913 0.00001 -0.00307 0.00037 -0.00270 3.05643 D42 1.02559 0.00000 -0.00309 0.00029 -0.00280 1.02279 D43 -3.10259 0.00001 0.00382 0.00076 0.00458 -3.09801 D44 0.03015 0.00001 0.00183 0.00040 0.00223 0.03238 D45 0.08248 -0.00001 0.00187 -0.00019 0.00168 0.08416 D46 -3.06796 -0.00001 -0.00012 -0.00055 -0.00067 -3.06863 D47 -1.01611 -0.00000 0.00056 -0.00014 0.00043 -1.01568 D48 1.23634 0.00004 0.00091 -0.00023 0.00069 1.23703 D49 -3.04367 0.00002 0.00062 -0.00028 0.00034 -3.04334 D50 2.29855 -0.00003 0.00123 0.00030 0.00153 2.30008 D51 0.47876 -0.00004 0.00139 0.00034 0.00172 0.48049 D52 -1.83318 0.00002 0.00098 0.00030 0.00128 -1.83190 D53 0.81835 -0.00001 -0.00036 0.00009 -0.00026 0.81809 D54 -1.41127 0.00003 -0.00009 0.00013 0.00004 -1.41123 D55 2.79232 -0.00001 -0.00028 -0.00002 -0.00030 2.79202 D56 -1.23632 -0.00002 -0.00056 0.00007 -0.00048 -1.23680 D57 2.81724 0.00003 -0.00029 0.00012 -0.00017 2.81707 D58 0.73764 -0.00001 -0.00048 -0.00003 -0.00051 0.73713 D59 2.91034 -0.00001 -0.00035 -0.00002 -0.00036 2.90998 D60 0.68072 0.00003 -0.00008 0.00002 -0.00006 0.68066 D61 -1.39888 -0.00001 -0.00027 -0.00013 -0.00039 -1.39928 D62 -3.10154 -0.00004 0.00707 -0.00142 0.00565 -3.09590 D63 -0.97274 -0.00005 0.00731 -0.00142 0.00590 -0.96685 D64 1.15214 -0.00005 0.00713 -0.00140 0.00574 1.15787 D65 -2.28370 -0.00003 -0.02915 -0.00682 -0.03597 -2.31967 D66 1.96126 -0.00003 -0.02985 -0.00707 -0.03692 1.92435 D67 -0.15145 -0.00003 -0.02871 -0.00682 -0.03553 -0.18698 D68 0.86670 -0.00003 -0.02717 -0.00646 -0.03363 0.83306 D69 -1.17153 -0.00003 -0.02787 -0.00671 -0.03458 -1.20611 D70 2.99894 -0.00003 -0.02674 -0.00645 -0.03319 2.96575 D71 0.87153 -0.00002 -0.00003 0.00003 -0.00000 0.87152 D72 2.94972 -0.00000 0.00009 0.00010 0.00019 2.94991 D73 -1.25864 -0.00001 0.00028 -0.00008 0.00020 -1.25844 D74 3.08669 -0.00002 0.00019 -0.00010 0.00009 3.08678 D75 -1.11831 0.00000 0.00031 -0.00003 0.00029 -1.11802 D76 0.95652 -0.00001 0.00051 -0.00021 0.00030 0.95682 D77 -1.09903 0.00000 0.00028 0.00018 0.00046 -1.09857 D78 0.97916 0.00002 0.00041 0.00025 0.00065 0.97981 D79 3.05399 0.00001 0.00060 0.00007 0.00066 3.05465 D80 2.23680 0.00004 -0.00027 -0.00006 -0.00033 2.23647 D81 -2.16968 -0.00001 -0.00006 -0.00005 -0.00011 -2.16978 D82 0.07571 0.00001 0.00029 -0.00016 0.00013 0.07583 D83 -1.22554 0.00003 0.00237 -0.00016 0.00221 -1.22333 D84 -3.03608 0.00002 0.00260 -0.00021 0.00240 -3.03369 D85 1.05112 -0.00002 0.00240 -0.00005 0.00235 1.05347 D86 -3.08906 0.00003 -0.00132 0.00056 -0.00076 -3.08983 D87 1.13970 -0.00000 -0.00176 0.00068 -0.00108 1.13862 D88 -0.95543 0.00000 -0.00195 0.00080 -0.00115 -0.95658 Item Value Threshold Converged? Maximum Force 0.000309 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.076726 0.010000 NO RMS Displacement 0.009448 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528660 0.000000 3 C 1.553918 2.488383 0.000000 4 N 1.442812 2.468872 2.489902 0.000000 5 O 2.421041 1.428040 2.856568 2.935339 0.000000 6 O 2.419877 1.399278 3.747933 2.846204 2.268053 7 C 2.574234 2.889013 1.541509 3.154967 2.441303 8 O 2.460300 2.970394 1.428298 3.726200 3.527798 9 C 2.456961 3.571588 3.515809 1.369446 4.240916 10 C 2.949337 2.399831 2.567528 3.627960 1.425393 11 P 3.963271 2.619541 5.102928 4.363541 2.892233 12 O 3.042863 3.593255 2.364517 2.934653 2.977531 13 C 3.804078 4.746244 4.746824 2.440576 5.123105 14 O 2.797367 3.972600 3.837200 2.278228 4.941279 15 C 3.831544 3.037570 3.321973 4.847290 2.454913 16 O 4.800402 3.656659 6.070327 5.254138 4.333076 17 O 4.339411 2.824732 5.089689 5.127047 2.928354 18 O 4.795620 3.577879 5.915376 4.818164 3.366179 19 O 4.631970 3.439086 4.503961 5.547724 2.727454 20 H 1.095027 2.158430 2.173241 2.035652 3.362921 21 H 2.155838 1.095937 2.713511 3.398936 2.074250 22 H 2.168023 3.432989 1.097357 2.631954 3.788648 23 H 2.108605 2.765274 2.824763 1.009953 2.714022 24 H 3.492406 3.810604 2.148785 4.167891 3.373167 25 H 2.633326 3.339981 1.957210 3.889713 4.184461 26 H 3.845185 3.281765 3.474585 4.233638 1.994229 27 H 3.879887 4.172375 3.222506 3.736735 3.257331 28 H 4.497524 5.622172 5.252794 3.222647 6.047184 29 H 4.364644 5.077271 5.522525 3.085154 5.518949 30 H 4.002037 4.811232 4.781969 2.559926 4.873441 31 H 4.636857 4.049754 3.816402 5.599265 3.373705 32 H 3.566950 2.885007 3.051596 4.809631 2.842530 33 H 5.565621 4.451700 6.888815 5.839957 4.988286 34 H 4.221270 2.719865 4.722375 5.022217 2.408460 35 H 5.323957 4.131784 5.134645 6.356915 3.621348 6 7 8 9 10 6 O 0.000000 7 C 4.190806 0.000000 8 O 4.260956 2.371958 0.000000 9 C 3.607565 4.410340 4.633823 0.000000 10 C 3.576077 1.544634 3.056702 4.989726 0.000000 11 P 1.640458 5.229502 5.456108 5.143728 4.184987 12 O 4.647966 1.426709 3.572623 4.080156 2.441974 13 C 4.604676 5.350263 5.997846 1.519691 5.903784 14 O 3.966806 5.035855 4.667049 1.225904 5.662395 15 C 4.190955 2.589468 3.113947 6.155426 1.533483 16 O 2.494738 6.494258 6.240506 5.728793 5.584227 17 O 2.572476 5.058914 5.089937 6.107239 3.806532 18 O 2.633643 5.781375 6.502674 5.574592 4.671959 19 O 4.207811 3.794384 4.358742 6.843328 2.379580 20 H 2.715476 3.501296 2.646375 2.466963 3.919286 21 H 2.047178 3.193689 2.623283 4.419353 2.624939 22 H 4.558446 2.144237 2.092658 3.359673 3.477346 23 H 3.164184 2.972936 4.173949 2.075836 3.349854 24 H 5.169658 1.100550 2.470219 5.349248 2.177383 25 H 4.456321 3.224377 0.970265 4.545277 3.931319 26 H 4.260850 2.161087 4.077000 5.596289 1.097489 27 H 5.178597 1.960880 4.297968 4.899668 2.566762 28 H 5.577556 5.946841 6.469779 2.140195 6.697655 29 H 4.625449 6.139879 6.703330 2.138387 6.490349 30 H 4.767381 5.066236 6.142543 2.199509 5.573901 31 H 5.256421 2.854733 3.523766 6.915529 2.151664 32 H 4.078465 2.832741 2.434926 6.010765 2.189693 33 H 3.191112 7.247733 7.150998 6.228215 6.295838 34 H 2.878393 4.432168 4.754029 6.155750 3.046957 35 H 4.861386 4.527882 4.742541 7.620214 3.232236 11 12 13 14 15 11 P 0.000000 12 O 5.731992 0.000000 13 C 5.943920 4.650225 0.000000 14 O 5.543622 4.948738 2.407215 0.000000 15 C 4.505975 3.801671 7.232090 6.628039 0.000000 16 O 1.612219 7.069736 6.578613 5.833713 5.729944 17 O 1.602965 5.878621 7.091580 6.441830 3.578835 18 O 1.477222 5.990476 6.027403 6.198915 5.227165 19 O 3.974886 4.808655 7.836530 7.355918 1.433909 20 H 4.303281 4.030029 3.971749 2.290017 4.565442 21 H 2.904474 4.221594 5.712120 4.600129 2.666729 22 H 6.018362 2.453128 4.481436 3.632376 4.319551 23 H 4.459955 2.406286 2.584327 3.177117 4.754141 24 H 6.137107 2.088504 6.300515 5.879831 2.699101 25 H 5.749741 4.277808 5.989781 4.325195 3.979495 26 H 4.640756 2.556869 6.288454 6.416668 2.127294 27 H 6.053453 0.969939 5.309597 5.841785 3.892675 28 H 6.979637 5.189940 1.093348 2.661347 8.014972 29 H 5.805225 5.519210 1.095207 2.783178 7.772847 30 H 5.981063 4.148141 1.094254 3.308175 7.009597 31 H 5.578744 4.013998 7.948867 7.410567 1.099259 32 H 4.556107 4.203412 7.248794 6.284905 1.094374 33 H 2.131764 7.708767 6.900998 6.384624 6.515004 34 H 2.204915 5.275739 7.117645 6.608019 2.757629 35 H 4.516589 5.647871 8.686915 8.035683 1.967612 16 17 18 19 20 16 O 0.000000 17 O 2.478659 0.000000 18 O 2.598116 2.651087 0.000000 19 O 5.208210 2.791699 4.560801 0.000000 20 H 4.783429 4.714406 5.306679 5.342787 0.000000 21 H 3.706279 2.566271 4.112189 3.072689 2.467071 22 H 6.934235 6.139112 6.756898 5.551152 2.562275 23 H 5.575780 5.221796 4.643069 5.390249 2.944952 24 H 7.376183 5.754184 6.736747 4.055168 4.282381 25 H 6.312279 5.485505 6.893795 5.130003 2.407269 26 H 6.164486 4.302744 4.810476 2.603998 4.879916 27 H 7.501203 6.124406 6.142072 4.773525 4.913407 28 H 7.548404 8.085420 7.114862 8.731192 4.538505 29 H 6.262118 7.121453 5.786883 8.217944 4.435438 30 H 6.840682 7.086558 5.869186 7.582722 4.439810 31 H 6.820414 4.607746 6.213023 2.090893 5.385302 32 H 5.540153 3.588300 5.538214 2.098382 4.073581 33 H 0.970832 3.147933 2.570606 5.888615 5.579266 34 H 3.393964 0.989061 2.957899 1.859752 4.781963 35 H 5.553294 3.105494 5.206789 0.969871 5.919970 21 22 23 24 25 21 H 0.000000 22 H 3.748476 0.000000 23 H 3.783739 2.988376 0.000000 24 H 3.881725 2.538695 4.020142 0.000000 25 H 2.954453 2.328450 4.528276 3.369325 0.000000 26 H 3.622240 4.237887 3.710868 2.629872 4.976657 27 H 4.781637 3.382680 3.046612 2.376755 5.087979 28 H 6.525716 4.774847 3.431504 6.799642 6.372399 29 H 6.046466 5.388220 3.254027 7.146489 6.657319 30 H 5.847604 4.551335 2.260359 6.015047 6.300524 31 H 3.696105 4.671035 5.434590 2.547621 4.440650 32 H 2.190565 4.070587 4.942980 2.903683 3.180374 33 H 4.612052 7.722303 6.085995 8.167421 7.235835 34 H 2.492520 5.792810 4.984284 5.056199 5.305558 35 H 3.554077 6.187521 6.277445 4.639910 5.456202 26 27 28 29 30 26 H 0.000000 27 H 2.261236 0.000000 28 H 7.100169 5.878028 0.000000 29 H 6.867203 6.133590 1.765358 0.000000 30 H 5.779181 4.657042 1.785579 1.778033 0.000000 31 H 2.408948 3.949348 8.666765 8.576812 7.656827 32 H 3.058319 4.509657 7.978781 7.782399 7.187483 33 H 6.769786 8.089955 7.888367 6.452709 7.134234 34 H 3.443082 5.418287 8.101672 7.272183 6.991423 35 H 3.498321 5.627700 9.567384 9.055653 8.486257 31 32 33 34 35 31 H 0.000000 32 H 1.773703 0.000000 33 H 7.595829 6.414010 0.000000 34 H 3.741718 2.991204 4.033479 0.000000 35 H 2.372560 2.320018 6.248764 2.327840 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295778 -0.013813 0.706917 2 6 0 0.211605 0.000279 0.453142 3 6 0 -1.775804 1.462491 0.775922 4 7 0 -2.012019 -0.777149 -0.286069 5 8 0 0.491472 0.675843 -0.773473 6 8 0 0.719447 -1.296979 0.322002 7 6 0 -1.304675 2.293960 -0.433602 8 8 0 -1.253323 2.119714 1.931390 9 6 0 -2.841745 -1.810346 0.059532 10 6 0 0.187229 2.068357 -0.764087 11 15 0 2.289186 -1.491414 -0.112992 12 8 0 -2.125624 1.880799 -1.524857 13 6 0 -3.474553 -2.549872 -1.107565 14 8 0 -3.052850 -2.128046 1.224582 15 6 0 1.161335 2.865321 0.112005 16 8 0 2.759762 -2.566219 0.992722 17 8 0 3.030832 -0.171475 0.413522 18 8 0 2.506107 -1.918235 -1.510473 19 8 0 2.482505 2.475004 -0.285813 20 1 0 -1.502338 -0.501454 1.665365 21 1 0 0.714507 0.511063 1.282157 22 1 0 -2.873120 1.471987 0.775569 23 1 0 -1.907454 -0.499944 -1.251589 24 1 0 -1.475010 3.355025 -0.196247 25 1 0 -1.598437 1.662918 2.714747 26 1 0 0.366703 2.380523 -1.800824 27 1 0 -1.833734 2.351905 -2.320872 28 1 0 -4.543548 -2.670457 -0.912326 29 1 0 -3.034967 -3.551219 -1.167142 30 1 0 -3.334814 -2.049478 -2.070618 31 1 0 1.002358 3.936758 -0.075394 32 1 0 0.992822 2.681357 1.177563 33 1 0 3.183330 -3.313176 0.539776 34 1 0 2.797571 0.653824 -0.079137 35 1 0 3.120173 2.930111 0.285945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3933074 0.3082985 0.2103029 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.2935960069 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66151940 A.U. after 9 cycles Convg = 0.8629D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000143651 RMS 0.000023850 Step number 34 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.75D+00 RLast= 8.71D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00136 0.00354 0.00504 0.00676 Eigenvalues --- 0.00719 0.01041 0.01182 0.01389 0.01451 Eigenvalues --- 0.01753 0.02715 0.03216 0.03340 0.03380 Eigenvalues --- 0.03631 0.04427 0.04844 0.04976 0.05197 Eigenvalues --- 0.05262 0.05536 0.05656 0.05855 0.05976 Eigenvalues --- 0.06281 0.06557 0.06801 0.07039 0.07308 Eigenvalues --- 0.07460 0.07479 0.08076 0.08495 0.10268 Eigenvalues --- 0.10687 0.11378 0.11936 0.13525 0.14550 Eigenvalues --- 0.14869 0.15549 0.15781 0.15841 0.16002 Eigenvalues --- 0.16006 0.16031 0.16092 0.16231 0.16435 Eigenvalues --- 0.16719 0.17196 0.17950 0.19325 0.20666 Eigenvalues --- 0.21368 0.22179 0.22996 0.24190 0.25061 Eigenvalues --- 0.25403 0.25462 0.26194 0.26549 0.27404 Eigenvalues --- 0.28426 0.29711 0.33539 0.34151 0.34235 Eigenvalues --- 0.34291 0.34422 0.34482 0.34498 0.34608 Eigenvalues --- 0.34658 0.34757 0.35482 0.37149 0.39067 Eigenvalues --- 0.40595 0.41465 0.42422 0.42687 0.45187 Eigenvalues --- 0.47012 0.51262 0.51372 0.51531 0.54845 Eigenvalues --- 0.62409 0.64879 0.73294 0.76163 0.78306 Eigenvalues --- 0.91394 0.93348 1.01641 1.117961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.408 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.67787 -1.49515 -1.67953 1.89234 0.34389 DIIS coeff's: -0.85079 -0.25411 0.15727 0.35918 0.07464 DIIS coeff's: -0.29920 -0.00279 0.06799 0.00707 -0.00034 DIIS coeff's: 0.00117 -0.01301 0.01727 0.00725 -0.00432 DIIS coeff's: -0.00195 -0.00475 Cosine: 0.896 > 0.500 Length: 2.376 GDIIS step was calculated using 22 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.01544506 RMS(Int)= 0.00035885 Iteration 2 RMS(Cart)= 0.00037528 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88875 0.00002 0.00059 -0.00015 0.00044 2.88919 R2 2.93648 -0.00001 -0.00021 -0.00002 -0.00023 2.93625 R3 2.72652 0.00000 -0.00006 -0.00001 -0.00007 2.72645 R4 2.06930 -0.00000 -0.00007 0.00008 0.00001 2.06931 R5 2.69860 -0.00014 -0.00074 0.00006 -0.00068 2.69792 R6 2.64425 0.00006 0.00053 -0.00006 0.00047 2.64472 R7 2.07102 0.00000 0.00014 0.00000 0.00014 2.07116 R8 2.91303 -0.00000 -0.00008 0.00009 0.00002 2.91305 R9 2.69909 0.00001 0.00010 -0.00004 0.00006 2.69915 R10 2.07370 0.00000 -0.00004 0.00004 0.00000 2.07370 R11 2.58788 -0.00003 -0.00000 0.00007 0.00007 2.58795 R12 1.90853 0.00002 0.00003 0.00003 0.00005 1.90859 R13 2.69360 0.00003 0.00061 -0.00017 0.00045 2.69405 R14 3.10002 -0.00007 0.00055 -0.00004 0.00051 3.10053 R15 2.91894 -0.00001 -0.00045 0.00006 -0.00039 2.91854 R16 2.69609 0.00003 0.00028 -0.00005 0.00022 2.69631 R17 2.07974 -0.00001 0.00000 -0.00003 -0.00002 2.07971 R18 1.83354 0.00000 0.00001 -0.00002 -0.00002 1.83352 R19 2.87180 -0.00000 0.00005 -0.00002 0.00003 2.87183 R20 2.31662 0.00002 -0.00004 -0.00005 -0.00010 2.31652 R21 2.89786 0.00000 -0.00011 0.00008 -0.00003 2.89784 R22 2.07395 -0.00002 -0.00004 0.00003 -0.00001 2.07394 R23 3.04665 0.00000 0.00044 -0.00001 0.00043 3.04709 R24 3.02916 0.00005 -0.00089 0.00017 -0.00072 3.02845 R25 2.79154 -0.00004 -0.00000 0.00002 0.00002 2.79156 R26 1.83292 -0.00000 -0.00002 0.00001 -0.00000 1.83292 R27 2.06613 -0.00000 -0.00036 -0.00011 -0.00047 2.06566 R28 2.06964 0.00000 0.00030 0.00008 0.00038 2.07002 R29 2.06784 0.00001 0.00013 0.00002 0.00015 2.06799 R30 2.70970 -0.00007 -0.00044 0.00004 -0.00041 2.70929 R31 2.07730 0.00002 0.00009 -0.00003 0.00006 2.07736 R32 2.06807 -0.00000 -0.00001 0.00003 0.00002 2.06809 R33 1.83461 -0.00003 -0.00011 0.00003 -0.00008 1.83452 R34 1.86905 -0.00003 0.00008 -0.00007 0.00001 1.86906 R35 1.83279 -0.00001 0.00005 -0.00007 -0.00002 1.83277 A1 1.87888 -0.00000 0.00002 0.00004 0.00006 1.87894 A2 1.96074 0.00001 0.00059 -0.00012 0.00048 1.96121 A3 1.91285 0.00000 -0.00058 -0.00005 -0.00063 1.91222 A4 1.96043 -0.00002 -0.00055 -0.00000 -0.00055 1.95987 A5 1.90280 0.00002 0.00058 0.00007 0.00065 1.90345 A6 1.84746 -0.00001 -0.00007 0.00006 -0.00001 1.84745 A7 1.91793 0.00003 0.00064 -0.00022 0.00042 1.91835 A8 1.94431 -0.00000 -0.00043 -0.00005 -0.00048 1.94384 A9 1.90838 0.00001 -0.00027 0.00028 0.00002 1.90840 A10 1.86184 -0.00002 0.00010 -0.00001 0.00009 1.86193 A11 1.91700 -0.00001 0.00047 -0.00028 0.00019 1.91720 A12 1.91393 -0.00000 -0.00049 0.00026 -0.00024 1.91370 A13 1.96404 -0.00001 -0.00021 0.00003 -0.00017 1.96387 A14 1.93915 0.00002 0.00013 0.00003 0.00016 1.93931 A15 1.89348 -0.00000 0.00026 -0.00012 0.00015 1.89362 A16 1.84914 -0.00002 -0.00009 -0.00010 -0.00018 1.84895 A17 1.87622 0.00001 -0.00008 0.00012 0.00004 1.87626 A18 1.94129 -0.00000 -0.00004 0.00004 -0.00000 1.94128 A19 2.12498 0.00004 0.00045 -0.00001 0.00040 2.12538 A20 2.05030 -0.00003 -0.00022 -0.00001 -0.00027 2.05003 A21 2.10723 -0.00001 0.00010 0.00007 0.00013 2.10736 A22 1.99838 -0.00000 0.00011 0.00010 0.00021 1.99859 A23 2.07376 -0.00003 -0.00057 0.00005 -0.00053 2.07323 A24 1.96524 -0.00001 0.00015 -0.00007 0.00008 1.96532 A25 1.84220 0.00001 -0.00009 -0.00002 -0.00011 1.84209 A26 1.87917 0.00000 0.00017 0.00004 0.00021 1.87938 A27 1.92818 -0.00001 0.00003 -0.00006 -0.00004 1.92814 A28 1.91394 0.00000 0.00001 -0.00002 -0.00002 1.91392 A29 1.93382 0.00001 -0.00028 0.00014 -0.00014 1.93368 A30 1.88220 0.00001 0.00006 -0.00008 -0.00001 1.88219 A31 2.01045 -0.00003 -0.00051 -0.00024 -0.00074 2.00971 A32 2.14087 0.00003 0.00018 -0.00007 0.00012 2.14099 A33 2.13181 -0.00000 0.00029 0.00030 0.00060 2.13241 A34 1.92864 0.00000 -0.00001 -0.00003 -0.00003 1.92861 A35 1.95616 0.00001 -0.00050 0.00007 -0.00043 1.95573 A36 1.80982 -0.00001 -0.00029 0.00012 -0.00017 1.80964 A37 1.99918 -0.00002 0.00055 -0.00010 0.00044 1.99962 A38 1.89496 -0.00000 0.00013 -0.00010 0.00003 1.89500 A39 1.86291 0.00002 0.00006 0.00006 0.00011 1.86303 A40 1.74818 -0.00003 -0.00039 -0.00000 -0.00039 1.74779 A41 1.83178 -0.00001 0.00028 -0.00011 0.00017 1.83195 A42 2.01043 0.00003 0.00012 -0.00002 0.00010 2.01054 A43 1.76057 0.00005 0.00013 -0.00005 0.00008 1.76065 A44 1.99690 0.00001 0.00012 -0.00002 0.00010 1.99700 A45 2.07226 -0.00005 -0.00027 0.00017 -0.00010 2.07216 A46 1.89010 -0.00001 0.00015 -0.00013 0.00002 1.89012 A47 1.90039 -0.00000 0.00002 -0.00006 -0.00005 1.90035 A48 1.89607 0.00001 0.00043 0.00029 0.00072 1.89679 A49 1.98253 -0.00002 -0.00085 -0.00036 -0.00120 1.98132 A50 1.87686 0.00001 0.00077 0.00027 0.00103 1.87789 A51 1.90970 0.00000 0.00066 0.00014 0.00080 1.91049 A52 1.89544 -0.00000 -0.00094 -0.00024 -0.00118 1.89426 A53 1.86013 0.00003 -0.00013 0.00003 -0.00010 1.86003 A54 1.89367 0.00000 0.00014 0.00008 0.00022 1.89389 A55 1.95098 -0.00002 -0.00040 0.00009 -0.00031 1.95067 A56 1.92972 -0.00000 0.00037 -0.00020 0.00017 1.92990 A57 1.94577 -0.00001 0.00013 -0.00001 0.00013 1.94590 A58 1.88343 0.00000 -0.00011 0.00000 -0.00011 1.88332 A59 1.89684 0.00002 0.00032 -0.00031 0.00001 1.89685 A60 1.99805 -0.00002 -0.00029 0.00007 -0.00022 1.99783 A61 1.89073 -0.00002 0.00008 0.00005 0.00013 1.89085 D1 -1.03960 0.00000 0.00066 -0.00011 0.00054 -1.03906 D2 -3.09917 0.00001 0.00039 0.00007 0.00046 -3.09871 D3 1.06573 0.00001 0.00147 -0.00042 0.00106 1.06678 D4 1.12769 -0.00002 0.00037 -0.00016 0.00020 1.12789 D5 -0.93188 -0.00001 0.00010 0.00002 0.00012 -0.93176 D6 -3.05017 -0.00001 0.00118 -0.00047 0.00071 -3.04945 D7 -3.10693 -0.00002 0.00027 -0.00019 0.00008 -3.10685 D8 1.11669 -0.00001 0.00000 -0.00001 -0.00000 1.11669 D9 -1.00160 -0.00001 0.00108 -0.00049 0.00059 -1.00101 D10 0.89175 -0.00002 -0.00013 0.00008 -0.00005 0.89170 D11 -1.17854 -0.00000 0.00003 0.00016 0.00019 -1.17834 D12 2.96545 -0.00001 -0.00018 0.00018 -0.00000 2.96545 D13 -1.27573 -0.00002 -0.00053 0.00020 -0.00033 -1.27606 D14 2.93717 -0.00000 -0.00037 0.00028 -0.00009 2.93708 D15 0.79798 -0.00001 -0.00058 0.00030 -0.00028 0.79769 D16 2.96552 -0.00001 -0.00048 0.00008 -0.00040 2.96512 D17 0.89523 0.00001 -0.00032 0.00016 -0.00016 0.89507 D18 -1.24396 -0.00000 -0.00054 0.00018 -0.00036 -1.24432 D19 2.17414 -0.00004 -0.01474 -0.00193 -0.01667 2.15746 D20 -1.00676 -0.00002 -0.00741 -0.00070 -0.00811 -1.01488 D21 -1.98769 -0.00005 -0.01469 -0.00196 -0.01665 -2.00434 D22 1.11459 -0.00003 -0.00735 -0.00074 -0.00809 1.10650 D23 0.08703 -0.00004 -0.01433 -0.00184 -0.01617 0.07086 D24 -3.09387 -0.00002 -0.00699 -0.00062 -0.00761 -3.10148 D25 1.15754 -0.00001 -0.00118 0.00023 -0.00094 1.15660 D26 -3.01565 -0.00001 -0.00127 0.00004 -0.00123 -3.01687 D27 -0.94257 -0.00003 -0.00154 0.00019 -0.00135 -0.94392 D28 3.02933 -0.00003 -0.00273 -0.00049 -0.00323 3.02610 D29 0.93627 -0.00005 -0.00333 -0.00019 -0.00352 0.93275 D30 -1.13881 -0.00002 -0.00369 0.00001 -0.00368 -1.14248 D31 -0.80037 -0.00001 -0.00083 0.00016 -0.00067 -0.80103 D32 1.30463 -0.00002 -0.00077 0.00003 -0.00073 1.30389 D33 -2.91225 -0.00001 -0.00104 0.00020 -0.00084 -2.91309 D34 1.32196 0.00000 -0.00085 0.00015 -0.00070 1.32127 D35 -2.85623 -0.00001 -0.00078 0.00002 -0.00076 -2.85699 D36 -0.78992 0.00000 -0.00106 0.00019 -0.00087 -0.79079 D37 -2.88414 -0.00001 -0.00098 0.00021 -0.00077 -2.88491 D38 -0.77915 -0.00002 -0.00091 0.00007 -0.00084 -0.77999 D39 1.28716 -0.00001 -0.00119 0.00024 -0.00095 1.28621 D40 -1.08852 0.00001 -0.00127 0.00078 -0.00049 -1.08901 D41 3.05643 0.00002 -0.00104 0.00078 -0.00026 3.05617 D42 1.02279 0.00002 -0.00088 0.00068 -0.00020 1.02259 D43 -3.09801 0.00000 0.00612 0.00088 0.00701 -3.09100 D44 0.03238 0.00001 0.00463 0.00046 0.00509 0.03747 D45 0.08416 -0.00002 -0.00144 -0.00038 -0.00182 0.08234 D46 -3.06863 -0.00002 -0.00293 -0.00081 -0.00374 -3.07238 D47 -1.01568 -0.00001 0.00056 -0.00014 0.00042 -1.01526 D48 1.23703 -0.00003 0.00089 -0.00024 0.00065 1.23768 D49 -3.04334 -0.00000 0.00056 -0.00007 0.00049 -3.04284 D50 2.30008 -0.00002 0.00207 0.00029 0.00236 2.30244 D51 0.48049 -0.00007 0.00198 0.00037 0.00235 0.48284 D52 -1.83190 -0.00002 0.00201 0.00025 0.00226 -1.82964 D53 0.81809 0.00001 0.00051 -0.00016 0.00035 0.81844 D54 -1.41123 0.00001 0.00075 -0.00015 0.00060 -1.41063 D55 2.79202 -0.00000 0.00023 -0.00009 0.00015 2.79217 D56 -1.23680 0.00001 0.00050 -0.00005 0.00046 -1.23634 D57 2.81707 0.00001 0.00074 -0.00003 0.00071 2.81778 D58 0.73713 -0.00000 0.00022 0.00003 0.00025 0.73738 D59 2.90998 0.00000 0.00083 -0.00017 0.00066 2.91064 D60 0.68066 0.00001 0.00107 -0.00016 0.00091 0.68157 D61 -1.39928 -0.00001 0.00055 -0.00009 0.00046 -1.39882 D62 -3.09590 -0.00005 0.00393 -0.00223 0.00169 -3.09421 D63 -0.96685 -0.00007 0.00407 -0.00237 0.00171 -0.96514 D64 1.15787 -0.00006 0.00391 -0.00234 0.00157 1.15944 D65 -2.31967 -0.00001 -0.03506 -0.00795 -0.04301 -2.36268 D66 1.92435 -0.00003 -0.03622 -0.00840 -0.04462 1.87973 D67 -0.18698 -0.00002 -0.03478 -0.00806 -0.04284 -0.22982 D68 0.83306 -0.00002 -0.03357 -0.00753 -0.04110 0.79196 D69 -1.20611 -0.00003 -0.03473 -0.00797 -0.04270 -1.24881 D70 2.96575 -0.00002 -0.03329 -0.00764 -0.04093 2.92482 D71 0.87152 -0.00001 0.00015 0.00001 0.00016 0.87169 D72 2.94991 0.00001 0.00059 -0.00017 0.00043 2.95034 D73 -1.25844 -0.00000 0.00031 -0.00006 0.00025 -1.25819 D74 3.08678 -0.00002 0.00017 -0.00005 0.00012 3.08690 D75 -1.11802 -0.00000 0.00062 -0.00023 0.00039 -1.11763 D76 0.95682 -0.00001 0.00033 -0.00012 0.00021 0.95703 D77 -1.09857 -0.00001 0.00072 -0.00020 0.00052 -1.09806 D78 0.97981 0.00000 0.00116 -0.00038 0.00078 0.98060 D79 3.05465 -0.00001 0.00088 -0.00027 0.00060 3.05526 D80 2.23647 0.00002 0.00048 -0.00008 0.00039 2.23687 D81 -2.16978 0.00001 0.00070 -0.00021 0.00049 -2.16929 D82 0.07583 -0.00001 0.00053 -0.00005 0.00048 0.07631 D83 -1.22333 -0.00003 0.00030 -0.00026 0.00005 -1.22328 D84 -3.03369 -0.00002 0.00060 -0.00021 0.00039 -3.03330 D85 1.05347 -0.00004 0.00052 -0.00025 0.00027 1.05374 D86 -3.08983 0.00002 0.00070 0.00080 0.00150 -3.08833 D87 1.13862 0.00000 0.00040 0.00080 0.00120 1.13982 D88 -0.95658 0.00001 0.00020 0.00094 0.00114 -0.95544 Item Value Threshold Converged? Maximum Force 0.000144 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.121802 0.010000 NO RMS Displacement 0.015454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528891 0.000000 3 C 1.553796 2.488526 0.000000 4 N 1.442773 2.469428 2.489307 0.000000 5 O 2.421299 1.427679 2.856722 2.936360 0.000000 6 O 2.419880 1.399526 3.748003 2.846464 2.268035 7 C 2.573994 2.888865 1.541518 3.154320 2.441294 8 O 2.460355 2.970546 1.428329 3.725884 3.527432 9 C 2.457234 3.565971 3.522702 1.369484 4.237159 10 C 2.949411 2.399889 2.567435 3.628278 1.425629 11 P 3.963222 2.619582 5.102892 4.362707 2.890055 12 O 3.042123 3.592450 2.364521 2.933151 2.977234 13 C 3.803671 4.739628 4.752668 2.440048 5.117564 14 O 2.798036 3.964104 3.848677 2.278290 4.935659 15 C 3.831584 3.037676 3.321941 4.847552 2.454737 16 O 4.801847 3.657576 6.072153 5.254442 4.331660 17 O 4.340425 2.825278 5.091229 5.127198 2.926346 18 O 4.793792 3.577007 5.913085 4.815231 3.363136 19 O 4.631958 3.439085 4.503758 5.548127 2.726951 20 H 1.095032 2.158178 2.173617 2.035618 3.362721 21 H 2.156108 1.096012 2.714273 3.399389 2.074132 22 H 2.168025 3.433222 1.097357 2.631234 3.789031 23 H 2.108429 2.768854 2.820567 1.009982 2.718206 24 H 3.492378 3.810876 2.148942 4.167073 3.373257 25 H 2.633645 3.340450 1.957222 3.889649 4.184353 26 H 3.845169 3.281568 3.474528 4.233897 1.994293 27 H 3.878632 4.170637 3.222495 3.734677 3.255837 28 H 4.508200 5.623382 5.283274 3.234287 6.058821 29 H 4.348792 5.042628 5.513379 3.067664 5.474557 30 H 4.003886 4.821368 4.776139 2.562182 4.885266 31 H 4.636812 4.049878 3.816228 5.599425 3.373835 32 H 3.566586 2.884755 3.051366 4.809399 2.841909 33 H 5.566574 4.452366 6.889976 5.839641 4.986522 34 H 4.221228 2.719554 4.722704 5.021674 2.405961 35 H 5.323301 4.130992 5.134153 6.356744 3.620363 6 7 8 9 10 6 O 0.000000 7 C 4.190629 0.000000 8 O 4.261405 2.371825 0.000000 9 C 3.595060 4.415941 4.639760 0.000000 10 C 3.576503 1.544427 3.056056 4.990391 0.000000 11 P 1.640729 5.228220 5.457429 5.129191 4.184009 12 O 4.646663 1.426828 3.572703 4.086737 2.441864 13 C 4.590868 5.354883 6.003106 1.519708 5.902930 14 O 3.947667 5.045120 4.677706 1.225852 5.663741 15 C 4.191705 2.589651 3.113242 6.155446 1.533468 16 O 2.494711 6.494568 6.244067 5.713588 5.584257 17 O 2.572564 5.059230 5.092885 6.096768 3.806393 18 O 2.633968 5.777636 6.502027 5.557216 4.669398 19 O 4.208715 3.794144 4.358024 6.839901 2.379314 20 H 2.714825 3.501408 2.646986 2.466759 3.919244 21 H 2.047284 3.194546 2.624035 4.414714 2.625736 22 H 4.558479 2.144275 2.092684 3.371590 3.477317 23 H 3.169991 2.968617 4.170865 2.075969 3.350111 24 H 5.169955 1.100537 2.470586 5.356525 2.177180 25 H 4.457127 3.224259 0.970256 4.551773 3.930857 26 H 4.260897 2.160925 4.076425 5.596767 1.097482 27 H 5.176139 1.960999 4.298140 4.904403 2.565981 28 H 5.559858 5.984297 6.495654 2.139992 6.723152 29 H 4.580998 6.117510 6.696805 2.139081 6.453445 30 H 4.783708 5.062032 6.137644 2.198753 5.578803 31 H 5.257179 2.855065 3.522664 6.917633 2.151838 32 H 4.078876 2.832897 2.434179 6.010611 2.189471 33 H 3.191236 7.247218 7.154064 6.211130 6.295297 34 H 2.878270 4.431613 4.755364 6.146723 3.046169 35 H 4.861383 4.527819 4.741456 7.616131 3.232021 11 12 13 14 15 11 P 0.000000 12 O 5.728646 0.000000 13 C 5.925473 4.656272 0.000000 14 O 5.522331 4.959266 2.407581 0.000000 15 C 4.506645 3.801944 7.230640 6.628443 0.000000 16 O 1.612448 7.067830 6.559151 5.809474 5.731477 17 O 1.602585 5.877073 7.077541 6.426081 3.580551 18 O 1.477230 5.984026 6.004363 6.175320 5.226936 19 O 3.975756 4.808308 7.831020 7.350780 1.433695 20 H 4.303558 4.029739 3.971547 2.289631 4.565278 21 H 2.905904 4.221838 5.706502 4.592628 2.667575 22 H 6.018132 2.453456 4.492596 3.651839 4.319482 23 H 4.464439 2.399155 2.583532 3.177303 4.754652 24 H 6.136655 2.088502 6.307060 5.892321 2.699709 25 H 5.751942 4.277883 5.995866 4.337102 3.978830 26 H 4.638479 2.556818 6.287196 6.417789 2.127363 27 H 6.048268 0.969937 5.313627 5.850264 3.892699 28 H 6.956080 5.235868 1.093101 2.649669 8.037000 29 H 5.747900 5.496010 1.095409 2.799856 7.737411 30 H 5.999324 4.140123 1.094334 3.305320 7.014738 31 H 5.579355 4.014807 7.949801 7.414313 1.099291 32 H 4.557545 4.203550 7.247454 6.285292 1.094386 33 H 2.131945 7.705733 6.878543 6.358001 6.516224 34 H 2.204427 5.273666 7.105411 6.595075 2.758837 35 H 4.517283 5.647816 8.680890 8.029651 1.967500 16 17 18 19 20 16 O 0.000000 17 O 2.478627 0.000000 18 O 2.598400 2.650681 0.000000 19 O 5.209194 2.792759 4.561832 0.000000 20 H 4.785417 4.715656 5.305447 5.342445 0.000000 21 H 3.708402 2.568723 4.112970 3.073193 2.466571 22 H 6.936012 6.140530 6.754095 5.550931 2.562961 23 H 5.581206 5.225995 4.645782 5.392689 2.944960 24 H 7.377576 5.755640 6.733626 4.055299 4.282881 25 H 6.317004 5.489180 6.894109 5.129424 2.408274 26 H 6.163026 4.301077 4.806380 2.603601 4.879807 27 H 7.497355 6.121124 6.133443 4.772507 4.912619 28 H 7.512833 8.072770 7.087958 8.744485 4.539488 29 H 6.212534 7.069525 5.716286 8.172699 4.432175 30 H 6.859811 7.102265 5.888551 7.593098 4.440584 31 H 6.821984 4.609495 6.212583 2.090853 5.385091 32 H 5.542788 3.591374 5.538743 2.098293 4.073016 33 H 0.970788 3.147653 2.570973 5.889578 5.580917 34 H 3.393885 0.989066 2.957369 1.860988 4.782009 35 H 5.553924 3.106546 5.208221 0.969860 5.918803 21 22 23 24 25 21 H 0.000000 22 H 3.749178 0.000000 23 H 3.786552 2.982106 0.000000 24 H 3.883268 2.538506 4.014866 0.000000 25 H 2.955156 2.328394 4.525560 3.369536 0.000000 26 H 3.622800 4.237944 3.711177 2.629510 4.976233 27 H 4.781220 3.383232 3.039867 2.377334 5.088139 28 H 6.527071 4.815841 3.450806 6.842590 6.393505 29 H 6.016363 5.392008 3.225510 7.128426 6.659648 30 H 5.856118 4.538950 2.264721 6.007460 6.294867 31 H 3.696917 4.670779 5.433981 2.548211 4.439455 32 H 2.191037 4.070309 4.942822 2.904702 3.179544 33 H 4.614014 7.723328 6.091126 8.167931 7.240178 34 H 2.493971 5.792999 4.987308 5.056658 5.307394 35 H 3.553542 6.187053 6.279383 4.640572 5.455022 26 27 28 29 30 26 H 0.000000 27 H 2.260319 0.000000 28 H 7.129144 5.924302 0.000000 29 H 6.824240 6.102756 1.765989 0.000000 30 H 5.785028 4.650145 1.785945 1.777509 0.000000 31 H 2.409539 3.950456 8.696458 8.543967 7.659261 32 H 3.058250 4.509715 7.997019 7.753452 7.190871 33 H 6.767588 8.084767 7.846359 6.397819 7.154807 34 H 3.441042 5.414712 8.097567 7.219613 7.005125 35 H 3.498361 5.627351 9.578930 9.011421 8.495923 31 32 33 34 35 31 H 0.000000 32 H 1.773669 0.000000 33 H 7.597031 6.416416 0.000000 34 H 3.742993 2.993428 4.033230 0.000000 35 H 2.373055 2.319658 6.249613 2.329302 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298749 -0.009250 0.708138 2 6 0 0.209007 0.003134 0.455104 3 6 0 -1.777508 1.467435 0.775024 4 7 0 -2.015788 -0.772651 -0.284167 5 8 0 0.490712 0.677246 -0.771470 6 8 0 0.715102 -1.295214 0.325359 7 6 0 -1.304851 2.296785 -0.435369 8 8 0 -1.254958 2.125942 1.929769 9 6 0 -2.832030 -1.816898 0.060483 10 6 0 0.187069 2.070144 -0.764100 11 15 0 2.283883 -1.491552 -0.113237 12 8 0 -2.124992 1.882034 -1.526784 13 6 0 -3.459091 -2.559316 -1.107902 14 8 0 -3.034191 -2.142365 1.224921 15 6 0 1.161214 2.867211 0.111829 16 8 0 2.755003 -2.567480 0.991487 17 8 0 3.028448 -0.173146 0.411842 18 8 0 2.497315 -1.918309 -1.511283 19 8 0 2.482090 2.475549 -0.284869 20 1 0 -1.505625 -0.496011 1.666972 21 1 0 0.712088 0.513591 1.284311 22 1 0 -2.874813 1.478031 0.774084 23 1 0 -1.916281 -0.491852 -1.249213 24 1 0 -1.475050 3.358334 -0.200152 25 1 0 -1.601089 1.670820 2.713640 26 1 0 0.367667 2.380748 -1.801103 27 1 0 -1.831215 2.350535 -2.323641 28 1 0 -4.516362 -2.732195 -0.890740 29 1 0 -2.975965 -3.537951 -1.201629 30 1 0 -3.364327 -2.031813 -2.062012 31 1 0 1.003101 3.938681 -0.076299 32 1 0 0.991738 2.684076 1.177390 33 1 0 3.176865 -3.314782 0.537613 34 1 0 2.795079 0.652529 -0.080143 35 1 0 3.119853 2.929569 0.287629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3923438 0.3094272 0.2105538 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1906.6167591353 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66152494 A.U. after 10 cycles Convg = 0.6627D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000319262 RMS 0.000037000 Step number 35 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.80D+00 RLast= 1.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00110 0.00368 0.00488 0.00562 Eigenvalues --- 0.00688 0.00923 0.01070 0.01355 0.01395 Eigenvalues --- 0.01688 0.02705 0.03280 0.03352 0.03401 Eigenvalues --- 0.03619 0.04423 0.04846 0.04978 0.05173 Eigenvalues --- 0.05265 0.05556 0.05653 0.05858 0.05986 Eigenvalues --- 0.06276 0.06560 0.06789 0.07031 0.07305 Eigenvalues --- 0.07463 0.07486 0.08062 0.08500 0.10246 Eigenvalues --- 0.10655 0.11376 0.11960 0.13534 0.14542 Eigenvalues --- 0.14816 0.15548 0.15765 0.15838 0.16000 Eigenvalues --- 0.16007 0.16033 0.16088 0.16239 0.16428 Eigenvalues --- 0.16689 0.17194 0.17923 0.19326 0.20856 Eigenvalues --- 0.21366 0.22203 0.22904 0.24220 0.25071 Eigenvalues --- 0.25385 0.25470 0.26151 0.26549 0.27454 Eigenvalues --- 0.28427 0.29718 0.33129 0.34149 0.34262 Eigenvalues --- 0.34312 0.34408 0.34472 0.34491 0.34608 Eigenvalues --- 0.34664 0.34770 0.35499 0.37891 0.38910 Eigenvalues --- 0.40466 0.41338 0.42211 0.42629 0.45132 Eigenvalues --- 0.47168 0.51261 0.51375 0.51538 0.56148 Eigenvalues --- 0.62393 0.64871 0.76159 0.78206 0.82569 Eigenvalues --- 0.92739 0.93642 1.01576 1.144281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.11688 -0.03621 -1.82799 -0.20735 1.76882 DIIS coeff's: -0.45535 -0.45973 -0.19572 0.11313 0.20741 DIIS coeff's: 0.03201 -0.11851 0.05404 0.00586 -0.00571 DIIS coeff's: 0.00842 Cosine: 0.758 > 0.500 Length: 2.802 GDIIS step was calculated using 16 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.02656405 RMS(Int)= 0.00099954 Iteration 2 RMS(Cart)= 0.00105920 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88919 0.00001 0.00091 -0.00009 0.00082 2.89000 R2 2.93625 -0.00002 -0.00043 -0.00007 -0.00049 2.93576 R3 2.72645 0.00001 0.00001 -0.00002 -0.00002 2.72643 R4 2.06931 0.00000 -0.00002 0.00008 0.00007 2.06938 R5 2.69792 -0.00002 -0.00121 0.00027 -0.00093 2.69699 R6 2.64472 -0.00007 0.00071 -0.00017 0.00055 2.64527 R7 2.07116 -0.00001 0.00016 0.00001 0.00016 2.07133 R8 2.91305 0.00000 0.00002 0.00009 0.00011 2.91316 R9 2.69915 -0.00000 0.00003 -0.00000 0.00002 2.69917 R10 2.07370 0.00001 0.00003 0.00003 0.00005 2.07376 R11 2.58795 0.00006 0.00013 0.00023 0.00035 2.58830 R12 1.90859 0.00002 0.00015 0.00001 0.00016 1.90875 R13 2.69405 -0.00011 0.00054 -0.00034 0.00021 2.69425 R14 3.10053 -0.00020 0.00035 -0.00008 0.00027 3.10080 R15 2.91854 0.00005 -0.00043 0.00014 -0.00030 2.91825 R16 2.69631 0.00002 0.00061 -0.00011 0.00049 2.69681 R17 2.07971 -0.00001 -0.00006 -0.00002 -0.00008 2.07963 R18 1.83352 0.00001 -0.00001 -0.00000 -0.00001 1.83351 R19 2.87183 -0.00001 0.00001 0.00002 0.00002 2.87186 R20 2.31652 -0.00001 -0.00012 -0.00012 -0.00024 2.31628 R21 2.89784 0.00000 -0.00010 0.00013 0.00002 2.89786 R22 2.07394 -0.00001 -0.00004 0.00001 -0.00003 2.07391 R23 3.04709 -0.00015 0.00022 -0.00004 0.00018 3.04726 R24 3.02845 0.00032 -0.00068 0.00024 -0.00044 3.02800 R25 2.79156 -0.00003 -0.00009 0.00007 -0.00002 2.79154 R26 1.83292 0.00000 -0.00001 0.00001 0.00000 1.83292 R27 2.06566 0.00000 -0.00053 -0.00015 -0.00069 2.06497 R28 2.07002 -0.00001 0.00043 0.00010 0.00053 2.07056 R29 2.06799 0.00001 0.00023 0.00003 0.00026 2.06825 R30 2.70929 0.00003 -0.00069 0.00026 -0.00043 2.70886 R31 2.07736 0.00001 0.00014 -0.00003 0.00011 2.07747 R32 2.06809 -0.00000 -0.00001 0.00000 -0.00000 2.06809 R33 1.83452 0.00001 -0.00026 0.00013 -0.00013 1.83440 R34 1.86906 -0.00007 -0.00019 0.00001 -0.00018 1.86889 R35 1.83277 -0.00001 -0.00001 -0.00003 -0.00003 1.83274 A1 1.87894 -0.00001 -0.00011 0.00004 -0.00007 1.87887 A2 1.96121 0.00000 0.00084 -0.00001 0.00083 1.96204 A3 1.91222 0.00001 -0.00082 -0.00003 -0.00086 1.91136 A4 1.95987 -0.00001 -0.00103 -0.00017 -0.00120 1.95868 A5 1.90345 0.00001 0.00141 0.00008 0.00149 1.90494 A6 1.84745 -0.00001 -0.00027 0.00010 -0.00016 1.84728 A7 1.91835 0.00001 0.00065 -0.00021 0.00044 1.91879 A8 1.94384 0.00004 -0.00062 0.00002 -0.00059 1.94324 A9 1.90840 0.00001 -0.00015 0.00036 0.00021 1.90861 A10 1.86193 -0.00003 0.00012 0.00007 0.00019 1.86211 A11 1.91720 -0.00001 0.00054 -0.00027 0.00027 1.91746 A12 1.91370 -0.00002 -0.00052 0.00002 -0.00051 1.91319 A13 1.96387 -0.00001 -0.00034 -0.00010 -0.00045 1.96343 A14 1.93931 0.00001 0.00034 0.00008 0.00041 1.93972 A15 1.89362 0.00001 0.00039 -0.00011 0.00029 1.89391 A16 1.84895 0.00000 -0.00016 -0.00002 -0.00019 1.84877 A17 1.87626 -0.00000 -0.00020 0.00011 -0.00009 1.87617 A18 1.94128 -0.00000 -0.00006 0.00005 -0.00001 1.94127 A19 2.12538 0.00003 0.00058 0.00008 0.00074 2.12611 A20 2.05003 -0.00002 -0.00060 -0.00010 -0.00062 2.04941 A21 2.10736 -0.00001 0.00006 0.00008 0.00021 2.10757 A22 1.99859 0.00000 0.00009 0.00007 0.00016 1.99875 A23 2.07323 -0.00004 -0.00086 0.00026 -0.00060 2.07263 A24 1.96532 -0.00001 0.00017 -0.00006 0.00011 1.96543 A25 1.84209 0.00001 -0.00040 0.00009 -0.00031 1.84178 A26 1.87938 -0.00001 0.00041 -0.00001 0.00040 1.87978 A27 1.92814 -0.00001 -0.00007 -0.00014 -0.00022 1.92793 A28 1.91392 0.00001 0.00019 0.00002 0.00021 1.91414 A29 1.93368 0.00001 -0.00031 0.00011 -0.00020 1.93348 A30 1.88219 0.00001 0.00015 -0.00004 0.00011 1.88230 A31 2.00971 -0.00003 -0.00098 -0.00034 -0.00132 2.00839 A32 2.14099 0.00002 0.00034 -0.00009 0.00026 2.14125 A33 2.13241 0.00001 0.00060 0.00042 0.00103 2.13344 A34 1.92861 0.00001 -0.00038 0.00007 -0.00031 1.92830 A35 1.95573 0.00001 -0.00023 -0.00001 -0.00024 1.95549 A36 1.80964 -0.00001 -0.00030 0.00014 -0.00016 1.80949 A37 1.99962 -0.00002 0.00065 -0.00010 0.00055 2.00017 A38 1.89500 0.00000 0.00017 -0.00016 0.00001 1.89501 A39 1.86303 0.00002 0.00002 0.00008 0.00010 1.86313 A40 1.74779 -0.00000 -0.00055 0.00003 -0.00052 1.74727 A41 1.83195 -0.00004 0.00012 -0.00011 0.00001 1.83196 A42 2.01054 0.00004 0.00045 0.00001 0.00046 2.01100 A43 1.76065 0.00005 0.00019 0.00008 0.00027 1.76092 A44 1.99700 -0.00002 0.00020 -0.00011 0.00009 1.99709 A45 2.07216 -0.00003 -0.00046 0.00009 -0.00037 2.07179 A46 1.89012 -0.00001 0.00009 -0.00004 0.00005 1.89017 A47 1.90035 -0.00000 -0.00010 -0.00002 -0.00012 1.90023 A48 1.89679 0.00002 0.00097 0.00034 0.00131 1.89809 A49 1.98132 -0.00001 -0.00150 -0.00050 -0.00200 1.97932 A50 1.87789 0.00001 0.00133 0.00040 0.00173 1.87962 A51 1.91049 -0.00000 0.00083 0.00024 0.00107 1.91157 A52 1.89426 -0.00000 -0.00137 -0.00042 -0.00179 1.89247 A53 1.86003 0.00001 -0.00003 0.00003 0.00000 1.86003 A54 1.89389 -0.00001 -0.00010 0.00017 0.00006 1.89395 A55 1.95067 0.00000 -0.00025 -0.00003 -0.00029 1.95039 A56 1.92990 0.00001 0.00040 -0.00020 0.00019 1.93009 A57 1.94590 -0.00002 0.00018 -0.00003 0.00015 1.94605 A58 1.88332 0.00000 -0.00019 0.00008 -0.00011 1.88320 A59 1.89685 0.00001 0.00036 -0.00022 0.00014 1.89699 A60 1.99783 0.00001 -0.00041 0.00005 -0.00036 1.99746 A61 1.89085 -0.00002 0.00025 -0.00014 0.00011 1.89097 D1 -1.03906 -0.00000 0.00061 -0.00024 0.00037 -1.03869 D2 -3.09871 0.00001 0.00043 -0.00020 0.00023 -3.09848 D3 1.06678 0.00000 0.00159 -0.00048 0.00111 1.06789 D4 1.12789 -0.00002 -0.00022 -0.00043 -0.00065 1.12725 D5 -0.93176 -0.00000 -0.00040 -0.00039 -0.00079 -0.93255 D6 -3.04945 -0.00001 0.00076 -0.00067 0.00009 -3.04936 D7 -3.10685 -0.00002 -0.00057 -0.00033 -0.00090 -3.10774 D8 1.11669 -0.00001 -0.00075 -0.00029 -0.00104 1.11565 D9 -1.00101 -0.00001 0.00041 -0.00057 -0.00016 -1.00117 D10 0.89170 -0.00000 -0.00010 0.00033 0.00022 0.89193 D11 -1.17834 -0.00000 0.00011 0.00037 0.00048 -1.17786 D12 2.96545 -0.00001 -0.00030 0.00033 0.00003 2.96548 D13 -1.27606 0.00000 -0.00041 0.00042 0.00001 -1.27604 D14 2.93708 0.00000 -0.00020 0.00047 0.00027 2.93735 D15 0.79769 -0.00000 -0.00061 0.00043 -0.00018 0.79751 D16 2.96512 0.00001 -0.00036 0.00035 -0.00001 2.96511 D17 0.89507 0.00001 -0.00015 0.00040 0.00024 0.89531 D18 -1.24432 0.00000 -0.00056 0.00036 -0.00020 -1.24452 D19 2.15746 -0.00003 -0.03117 -0.00332 -0.03448 2.12299 D20 -1.01488 -0.00001 -0.01700 -0.00099 -0.01800 -1.03287 D21 -2.00434 -0.00004 -0.03145 -0.00339 -0.03484 -2.03918 D22 1.10650 -0.00002 -0.01729 -0.00107 -0.01835 1.08815 D23 0.07086 -0.00004 -0.03047 -0.00333 -0.03379 0.03707 D24 -3.10148 -0.00002 -0.01630 -0.00101 -0.01731 -3.11879 D25 1.15660 0.00001 -0.00081 0.00006 -0.00075 1.15585 D26 -3.01687 0.00004 -0.00111 0.00001 -0.00111 -3.01798 D27 -0.94392 -0.00001 -0.00138 -0.00008 -0.00146 -0.94538 D28 3.02610 -0.00001 -0.00351 -0.00032 -0.00383 3.02227 D29 0.93275 -0.00003 -0.00402 -0.00012 -0.00414 0.92861 D30 -1.14248 0.00001 -0.00445 0.00016 -0.00429 -1.14677 D31 -0.80103 0.00000 -0.00130 -0.00001 -0.00131 -0.80235 D32 1.30389 -0.00001 -0.00155 -0.00016 -0.00172 1.30218 D33 -2.91309 -0.00000 -0.00192 0.00000 -0.00192 -2.91501 D34 1.32127 0.00001 -0.00120 0.00001 -0.00119 1.32007 D35 -2.85699 -0.00001 -0.00145 -0.00015 -0.00160 -2.85859 D36 -0.79079 0.00000 -0.00182 0.00002 -0.00180 -0.79259 D37 -2.88491 0.00000 -0.00145 0.00011 -0.00134 -2.88626 D38 -0.77999 -0.00001 -0.00171 -0.00004 -0.00175 -0.78173 D39 1.28621 0.00000 -0.00207 0.00013 -0.00195 1.28427 D40 -1.08901 0.00001 0.00112 0.00114 0.00226 -1.08675 D41 3.05617 0.00002 0.00145 0.00123 0.00268 3.05885 D42 1.02259 0.00003 0.00181 0.00108 0.00290 1.02549 D43 -3.09100 -0.00000 0.00961 0.00182 0.01143 -3.07957 D44 0.03747 0.00000 0.00822 0.00101 0.00924 0.04671 D45 0.08234 -0.00002 -0.00500 -0.00058 -0.00558 0.07676 D46 -3.07238 -0.00002 -0.00639 -0.00138 -0.00778 -3.08015 D47 -1.01526 -0.00001 0.00003 0.00006 0.00009 -1.01516 D48 1.23768 -0.00003 0.00041 -0.00002 0.00038 1.23806 D49 -3.04284 -0.00001 0.00016 0.00014 0.00030 -3.04254 D50 2.30244 -0.00002 0.00299 0.00017 0.00316 2.30560 D51 0.48284 -0.00007 0.00293 0.00010 0.00303 0.48587 D52 -1.82964 -0.00003 0.00309 0.00007 0.00316 -1.82648 D53 0.81844 0.00001 0.00105 -0.00011 0.00095 0.81939 D54 -1.41063 0.00001 0.00116 -0.00007 0.00109 -1.40953 D55 2.79217 0.00000 0.00060 0.00001 0.00060 2.79277 D56 -1.23634 0.00001 0.00150 -0.00009 0.00141 -1.23493 D57 2.81778 0.00001 0.00161 -0.00005 0.00156 2.81933 D58 0.73738 0.00001 0.00104 0.00003 0.00107 0.73845 D59 2.91064 0.00001 0.00181 -0.00014 0.00167 2.91231 D60 0.68157 0.00001 0.00192 -0.00011 0.00181 0.68339 D61 -1.39882 -0.00000 0.00135 -0.00003 0.00132 -1.39750 D62 -3.09421 -0.00005 0.00354 -0.00359 -0.00005 -3.09426 D63 -0.96514 -0.00007 0.00345 -0.00369 -0.00023 -0.96537 D64 1.15944 -0.00006 0.00344 -0.00368 -0.00025 1.15920 D65 -2.36268 -0.00001 -0.05249 -0.01250 -0.06499 -2.42767 D66 1.87973 -0.00002 -0.05455 -0.01316 -0.06771 1.81202 D67 -0.22982 -0.00002 -0.05251 -0.01254 -0.06505 -0.29488 D68 0.79196 -0.00001 -0.05110 -0.01170 -0.06280 0.72917 D69 -1.24881 -0.00003 -0.05316 -0.01236 -0.06552 -1.31433 D70 2.92482 -0.00003 -0.05112 -0.01174 -0.06286 2.86196 D71 0.87169 -0.00001 0.00024 -0.00027 -0.00004 0.87165 D72 2.95034 -0.00000 0.00064 -0.00041 0.00023 2.95057 D73 -1.25819 -0.00000 0.00018 -0.00023 -0.00005 -1.25824 D74 3.08690 -0.00002 0.00006 -0.00027 -0.00021 3.08669 D75 -1.11763 -0.00001 0.00046 -0.00041 0.00005 -1.11758 D76 0.95703 -0.00001 0.00001 -0.00023 -0.00022 0.95680 D77 -1.09806 -0.00002 0.00069 -0.00047 0.00022 -1.09784 D78 0.98060 -0.00000 0.00109 -0.00061 0.00048 0.98107 D79 3.05526 -0.00001 0.00063 -0.00043 0.00020 3.05546 D80 2.23687 0.00003 0.00191 -0.00003 0.00188 2.23875 D81 -2.16929 -0.00000 0.00194 -0.00011 0.00183 -2.16747 D82 0.07631 -0.00001 0.00162 -0.00000 0.00162 0.07793 D83 -1.22328 -0.00002 -0.00049 0.00010 -0.00040 -1.22368 D84 -3.03330 -0.00003 0.00000 0.00006 0.00007 -3.03323 D85 1.05374 -0.00003 -0.00012 0.00008 -0.00004 1.05369 D86 -3.08833 0.00001 0.00283 0.00072 0.00355 -3.08478 D87 1.13982 0.00001 0.00276 0.00062 0.00337 1.14320 D88 -0.95544 0.00002 0.00261 0.00068 0.00329 -0.95215 Item Value Threshold Converged? Maximum Force 0.000319 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.206121 0.010000 NO RMS Displacement 0.026632 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529324 0.000000 3 C 1.553535 2.488603 0.000000 4 N 1.442765 2.470470 2.488082 0.000000 5 O 2.421633 1.427186 2.856887 2.937415 0.000000 6 O 2.419988 1.399815 3.747984 2.847647 2.268025 7 C 2.573441 2.888374 1.541578 3.152491 2.440989 8 O 2.460492 2.970625 1.428341 3.725308 3.526912 9 C 2.457892 3.554061 3.536955 1.369672 4.227865 10 C 2.949493 2.399689 2.567447 3.628212 1.425738 11 P 3.963120 2.619486 5.102627 4.362318 2.887472 12 O 3.040318 3.590581 2.364495 2.929163 2.975996 13 C 3.803062 4.726841 4.763619 2.439198 5.105205 14 O 2.799472 3.945732 3.872861 2.278508 4.922334 15 C 3.831618 3.037600 3.321839 4.847559 2.454635 16 O 4.803399 3.658498 6.073982 5.255386 4.329877 17 O 4.341500 2.825673 5.092650 5.127763 2.924032 18 O 4.791769 3.575882 5.910299 4.812584 3.359400 19 O 4.631918 3.438802 4.503454 5.548559 2.726623 20 H 1.095068 2.157957 2.174514 2.035514 3.362486 21 H 2.156709 1.096099 2.715181 3.400349 2.073960 22 H 2.168031 3.433549 1.097386 2.629866 3.789509 23 H 2.108108 2.776601 2.811211 1.010066 2.725994 24 H 3.492260 3.811217 2.149260 4.164936 3.373274 25 H 2.632974 3.339061 1.957301 3.888955 4.182780 26 H 3.845199 3.281142 3.474619 4.233769 1.994254 27 H 3.877037 4.168838 3.222532 3.730985 3.254568 28 H 4.523492 5.620041 5.333113 3.250784 6.070808 29 H 4.324072 4.985708 5.498417 3.040517 5.398475 30 H 4.007939 4.838312 4.769326 2.566943 4.905276 31 H 4.636762 4.049830 3.816053 5.599097 3.373903 32 H 3.566253 2.884583 3.050875 4.809019 2.841548 33 H 5.568106 4.453321 6.891437 5.840648 4.984488 34 H 4.221269 2.719108 4.722978 5.021371 2.403235 35 H 5.321634 4.128855 5.132865 6.355814 3.618997 6 7 8 9 10 6 O 0.000000 7 C 4.190130 0.000000 8 O 4.261782 2.371716 0.000000 9 C 3.569603 4.426693 4.652331 0.000000 10 C 3.576783 1.544270 3.055188 4.990613 0.000000 11 P 1.640870 5.226341 5.458678 5.099773 4.182541 12 O 4.644092 1.427089 3.572926 4.098798 2.441761 13 C 4.565404 5.362325 6.013268 1.519721 5.899663 14 O 3.907103 5.063858 4.700613 1.225724 5.665495 15 C 4.192394 2.589990 3.112050 6.154696 1.533481 16 O 2.494351 6.494491 6.247993 5.682092 5.583922 17 O 2.572503 5.059198 5.095734 6.074923 3.805815 18 O 2.634464 5.772819 6.500987 5.523751 4.665926 19 O 4.209466 3.794062 4.356693 6.831966 2.379144 20 H 2.713618 3.501764 2.648684 2.466616 3.919449 21 H 2.047244 3.195422 2.624918 4.405359 2.626396 22 H 4.558612 2.144284 2.092710 3.396384 3.477407 23 H 3.183669 2.958458 4.163900 2.076329 3.349622 24 H 5.170295 1.100492 2.471539 5.370855 2.177165 25 H 4.455838 3.224328 0.970250 4.565244 3.929440 26 H 4.260848 2.160786 4.075609 5.596441 1.097468 27 H 5.173590 1.961264 4.298398 4.913676 2.566016 28 H 5.523871 6.043209 6.538534 2.139645 6.759805 29 H 4.509249 6.078166 6.686781 2.140264 6.389483 30 H 4.809747 5.058347 6.131900 2.197483 5.589031 31 H 5.257866 2.855595 3.521231 6.921104 2.151938 32 H 4.079498 2.833063 2.432745 6.010372 2.189276 33 H 3.191636 7.246411 7.157647 6.177145 6.294345 34 H 2.878060 4.430806 4.756592 6.128348 3.045024 35 H 4.860003 4.527814 4.738910 7.606718 3.231827 11 12 13 14 15 11 P 0.000000 12 O 5.723612 0.000000 13 C 5.891801 4.665436 0.000000 14 O 5.476623 4.979909 2.408159 0.000000 15 C 4.507245 3.802493 7.226630 6.628620 0.000000 16 O 1.612543 7.064304 6.523584 5.756475 5.733103 17 O 1.602350 5.874410 7.051419 6.391502 3.582160 18 O 1.477219 5.975324 5.963555 6.126324 5.226253 19 O 3.976499 4.808156 7.819325 7.339014 1.433465 20 H 4.303381 4.028767 3.971575 2.289261 4.565465 21 H 2.907268 4.221551 5.696004 4.577205 2.668253 22 H 6.017789 2.453927 4.513855 3.692919 4.319292 23 H 4.477058 2.382683 2.582141 3.177748 4.754860 24 H 6.136082 2.088552 6.318136 5.918014 2.701030 25 H 5.751948 4.278454 6.007702 4.362423 3.976641 26 H 4.635584 2.556963 6.282799 6.418857 2.127439 27 H 6.042628 0.969937 5.319718 5.867375 3.893678 28 H 6.909092 5.307848 1.092738 2.632711 8.068298 29 H 5.654123 5.453569 1.095691 2.825829 7.676605 30 H 6.029092 4.130627 1.094471 3.299841 7.025046 31 H 5.579825 4.016169 7.949983 7.421639 1.099349 32 H 4.559468 4.203750 7.244582 6.286386 1.094384 33 H 2.132083 7.701221 6.838892 6.301115 6.517294 34 H 2.203905 5.270705 7.082628 6.567288 2.760090 35 H 4.516860 5.648048 8.668078 8.015885 1.967362 16 17 18 19 20 16 O 0.000000 17 O 2.478798 0.000000 18 O 2.598548 2.650177 0.000000 19 O 5.209984 2.793412 4.562560 0.000000 20 H 4.787113 4.716818 5.303625 5.342140 0.000000 21 H 3.710712 2.570993 4.113524 3.073153 2.466522 22 H 6.937917 6.141915 6.750924 5.550628 2.564295 23 H 5.594864 5.236515 4.657360 5.397478 2.944914 24 H 7.379218 5.757363 6.729671 4.056080 4.284110 25 H 6.319783 5.490516 6.892230 5.126693 2.409129 26 H 6.160996 4.298824 4.801159 2.603451 4.879897 27 H 7.493034 6.117878 6.123780 4.772734 4.911696 28 H 7.445716 8.044206 7.035541 8.759724 4.539936 29 H 6.133473 6.984029 5.600102 8.095429 4.429658 30 H 6.889635 7.128289 5.921582 7.611481 4.441512 31 H 6.823668 4.611134 6.211474 2.090834 5.385405 32 H 5.546190 3.594981 5.539384 2.098196 4.072965 33 H 0.970722 3.147105 2.571357 5.889967 5.582771 34 H 3.393832 0.988973 2.956436 1.862071 4.782087 35 H 5.553138 3.106102 5.208771 0.969844 5.916521 21 22 23 24 25 21 H 0.000000 22 H 3.750129 0.000000 23 H 3.792376 2.968280 0.000000 24 H 3.885460 2.537994 4.002598 0.000000 25 H 2.953738 2.329500 4.518913 3.370995 0.000000 26 H 3.623189 4.238180 3.710913 2.628981 4.975048 27 H 4.781108 3.383550 3.026173 2.377325 5.088703 28 H 6.524875 4.885551 3.478531 6.911482 6.429931 29 H 5.967638 5.398765 3.179981 7.095985 6.664705 30 H 5.870487 4.522112 2.274333 5.998380 6.287222 31 H 3.697702 4.670401 5.431369 2.549540 4.437442 32 H 2.191701 4.069659 4.942190 2.906408 3.176733 33 H 4.616231 7.724888 6.105775 8.168642 7.242873 34 H 2.495305 5.793183 4.995544 5.057438 5.307119 35 H 3.551146 6.185856 6.282968 4.642150 5.450534 26 27 28 29 30 26 H 0.000000 27 H 2.260535 0.000000 28 H 7.170677 5.996384 0.000000 29 H 6.749102 6.047823 1.767041 0.000000 30 H 5.797268 4.643600 1.786438 1.776702 0.000000 31 H 2.409896 3.952473 8.740906 8.486792 7.665511 32 H 3.058170 4.510392 8.023450 7.704981 7.198284 33 H 6.764700 8.079190 7.769173 6.311298 7.187992 34 H 3.438475 5.411371 8.083620 7.132125 7.028673 35 H 3.499042 5.628562 9.591049 8.935781 8.512713 31 32 33 34 35 31 H 0.000000 32 H 1.773640 0.000000 33 H 7.598029 6.419384 0.000000 34 H 3.744253 2.996312 4.032551 0.000000 35 H 2.374344 2.318576 6.248667 2.329858 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304269 -0.001695 0.711200 2 6 0 0.203878 0.008544 0.457786 3 6 0 -1.781163 1.475430 0.775595 4 7 0 -2.023525 -0.764627 -0.279849 5 8 0 0.486664 0.680311 -0.769252 6 8 0 0.707766 -1.291167 0.329988 7 6 0 -1.307674 2.301499 -0.436792 8 8 0 -1.257363 2.135999 1.928608 9 6 0 -2.810377 -1.832358 0.061932 10 6 0 0.184132 2.073573 -0.764414 11 15 0 2.274853 -1.490064 -0.114006 12 8 0 -2.127518 1.883483 -1.527527 13 6 0 -3.429662 -2.576979 -1.109211 14 8 0 -2.991188 -2.176060 1.224505 15 6 0 1.158946 2.871090 0.110382 16 8 0 2.747174 -2.567063 0.989298 17 8 0 3.023275 -0.173125 0.408550 18 8 0 2.483496 -1.916891 -1.512742 19 8 0 2.479278 2.477479 -0.285364 20 1 0 -1.510693 -0.487874 1.670466 21 1 0 0.708043 0.518870 1.286530 22 1 0 -2.878481 1.487654 0.774892 23 1 0 -1.936683 -0.474494 -1.243444 24 1 0 -1.477976 3.363748 -0.205043 25 1 0 -1.601815 1.681743 2.713712 26 1 0 0.365312 2.382039 -1.801939 27 1 0 -1.833484 2.349673 -2.325643 28 1 0 -4.460819 -2.836694 -0.857541 29 1 0 -2.878948 -3.511601 -1.263273 30 1 0 -3.413519 -2.007747 -2.043867 31 1 0 1.001824 3.942490 -0.079310 32 1 0 0.988844 2.689703 1.176140 33 1 0 3.167706 -3.314395 0.534382 34 1 0 2.789659 0.652648 -0.082969 35 1 0 3.117362 2.929231 0.288540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3905584 0.3116467 0.2110684 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.3050829279 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66152907 A.U. after 11 cycles Convg = 0.4963D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518084 RMS 0.000056615 Step number 36 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.98D-01 RLast= 1.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00100 0.00350 0.00409 0.00526 Eigenvalues --- 0.00686 0.00868 0.01064 0.01339 0.01393 Eigenvalues --- 0.01640 0.02698 0.03251 0.03360 0.03391 Eigenvalues --- 0.03623 0.04440 0.04847 0.04976 0.05169 Eigenvalues --- 0.05263 0.05571 0.05657 0.05866 0.05987 Eigenvalues --- 0.06267 0.06566 0.06788 0.07030 0.07311 Eigenvalues --- 0.07468 0.07497 0.08054 0.08504 0.10262 Eigenvalues --- 0.10650 0.11377 0.11978 0.13542 0.14542 Eigenvalues --- 0.14769 0.15547 0.15759 0.15840 0.16005 Eigenvalues --- 0.16008 0.16033 0.16086 0.16240 0.16426 Eigenvalues --- 0.16678 0.17197 0.17924 0.19330 0.20919 Eigenvalues --- 0.21410 0.22185 0.22873 0.24198 0.25075 Eigenvalues --- 0.25405 0.25490 0.26136 0.26550 0.27449 Eigenvalues --- 0.28436 0.29723 0.32963 0.34147 0.34261 Eigenvalues --- 0.34306 0.34406 0.34469 0.34492 0.34608 Eigenvalues --- 0.34666 0.34771 0.35505 0.38197 0.39023 Eigenvalues --- 0.40410 0.41304 0.42184 0.42689 0.45135 Eigenvalues --- 0.47215 0.51261 0.51376 0.51539 0.56677 Eigenvalues --- 0.62378 0.64903 0.76140 0.78200 0.85377 Eigenvalues --- 0.92756 0.94485 1.01604 1.136651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44013 -1.02591 0.24390 0.18133 0.16056 Cosine: 0.749 > 0.500 Length: 1.920 GDIIS step was calculated using 5 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00233206 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89000 -0.00001 0.00009 -0.00005 0.00004 2.89005 R2 2.93576 -0.00001 -0.00009 0.00001 -0.00008 2.93568 R3 2.72643 0.00001 0.00010 -0.00005 0.00004 2.72647 R4 2.06938 0.00001 0.00003 0.00001 0.00005 2.06943 R5 2.69699 0.00015 -0.00001 0.00026 0.00025 2.69724 R6 2.64527 -0.00017 -0.00008 -0.00013 -0.00021 2.64506 R7 2.07133 -0.00003 -0.00005 -0.00001 -0.00006 2.07126 R8 2.91316 -0.00001 0.00004 -0.00005 -0.00001 2.91315 R9 2.69917 -0.00002 -0.00007 0.00000 -0.00006 2.69911 R10 2.07376 0.00001 0.00004 -0.00002 0.00002 2.07378 R11 2.58830 0.00016 0.00010 0.00013 0.00022 2.58853 R12 1.90875 0.00003 0.00006 0.00002 0.00008 1.90883 R13 2.69425 -0.00017 -0.00027 -0.00011 -0.00038 2.69388 R14 3.10080 -0.00028 -0.00047 0.00006 -0.00041 3.10039 R15 2.91825 0.00008 0.00022 0.00014 0.00037 2.91862 R16 2.69681 -0.00002 0.00011 -0.00012 -0.00001 2.69680 R17 2.07963 -0.00000 -0.00005 -0.00000 -0.00005 2.07958 R18 1.83351 0.00001 0.00001 0.00001 0.00002 1.83353 R19 2.87186 -0.00001 -0.00001 -0.00001 -0.00002 2.87184 R20 2.31628 -0.00006 -0.00003 -0.00006 -0.00009 2.31620 R21 2.89786 0.00000 0.00003 0.00004 0.00007 2.89793 R22 2.07391 -0.00000 -0.00003 -0.00003 -0.00006 2.07385 R23 3.04726 -0.00023 -0.00038 0.00014 -0.00024 3.04702 R24 3.02800 0.00052 0.00060 0.00001 0.00061 3.02861 R25 2.79154 0.00001 -0.00005 0.00005 -0.00001 2.79153 R26 1.83292 -0.00000 0.00000 -0.00002 -0.00001 1.83290 R27 2.06497 0.00001 0.00014 -0.00003 0.00012 2.06509 R28 2.07056 -0.00002 -0.00014 0.00001 -0.00013 2.07042 R29 2.06825 0.00000 -0.00001 0.00000 -0.00001 2.06824 R30 2.70886 0.00011 0.00007 0.00016 0.00023 2.70909 R31 2.07747 -0.00001 0.00003 -0.00003 -0.00000 2.07747 R32 2.06809 -0.00001 -0.00003 0.00001 -0.00002 2.06806 R33 1.83440 0.00007 -0.00001 0.00009 0.00008 1.83448 R34 1.86889 -0.00004 -0.00015 0.00010 -0.00005 1.86884 R35 1.83274 0.00000 -0.00000 0.00001 0.00001 1.83275 A1 1.87887 0.00000 -0.00010 0.00010 0.00000 1.87887 A2 1.96204 -0.00002 0.00000 -0.00027 -0.00027 1.96177 A3 1.91136 0.00001 0.00013 0.00008 0.00022 1.91158 A4 1.95868 0.00002 -0.00026 0.00026 0.00001 1.95868 A5 1.90494 -0.00001 0.00036 -0.00020 0.00016 1.90510 A6 1.84728 -0.00000 -0.00011 0.00002 -0.00009 1.84719 A7 1.91879 -0.00002 -0.00012 -0.00020 -0.00031 1.91848 A8 1.94324 0.00003 0.00005 0.00008 0.00013 1.94337 A9 1.90861 0.00002 0.00015 0.00016 0.00031 1.90892 A10 1.86211 -0.00001 -0.00003 -0.00010 -0.00013 1.86199 A11 1.91746 -0.00001 -0.00002 -0.00005 -0.00006 1.91740 A12 1.91319 -0.00001 -0.00004 0.00010 0.00005 1.91325 A13 1.96343 -0.00000 -0.00015 0.00013 -0.00001 1.96341 A14 1.93972 -0.00001 0.00015 -0.00009 0.00005 1.93978 A15 1.89391 0.00001 0.00008 -0.00001 0.00008 1.89399 A16 1.84877 0.00001 0.00004 -0.00013 -0.00008 1.84868 A17 1.87617 -0.00001 -0.00010 0.00005 -0.00005 1.87612 A18 1.94127 0.00000 -0.00003 0.00005 0.00001 1.94129 A19 2.12611 -0.00002 0.00005 -0.00011 -0.00004 2.12608 A20 2.04941 0.00000 -0.00015 0.00007 -0.00006 2.04935 A21 2.10757 0.00001 0.00003 0.00008 0.00014 2.10771 A22 1.99875 -0.00000 -0.00005 0.00012 0.00008 1.99883 A23 2.07263 0.00009 0.00021 0.00004 0.00025 2.07287 A24 1.96543 0.00000 -0.00003 -0.00004 -0.00007 1.96536 A25 1.84178 0.00000 -0.00009 0.00010 0.00000 1.84179 A26 1.87978 -0.00001 0.00008 -0.00010 -0.00002 1.87976 A27 1.92793 -0.00002 -0.00017 -0.00003 -0.00020 1.92773 A28 1.91414 0.00001 0.00018 -0.00005 0.00013 1.91427 A29 1.93348 0.00001 0.00003 0.00013 0.00016 1.93364 A30 1.88230 0.00000 0.00007 -0.00005 0.00002 1.88231 A31 2.00839 -0.00002 0.00003 -0.00008 -0.00005 2.00834 A32 2.14125 -0.00002 0.00007 -0.00014 -0.00006 2.14119 A33 2.13344 0.00004 -0.00009 0.00023 0.00014 2.13358 A34 1.92830 0.00001 -0.00019 0.00010 -0.00010 1.92821 A35 1.95549 0.00003 0.00035 -0.00004 0.00031 1.95580 A36 1.80949 -0.00001 0.00006 0.00011 0.00017 1.80966 A37 2.00017 -0.00005 -0.00017 -0.00010 -0.00027 1.99990 A38 1.89501 0.00000 -0.00005 -0.00021 -0.00026 1.89475 A39 1.86313 0.00001 0.00002 0.00016 0.00017 1.86330 A40 1.74727 0.00003 0.00009 0.00006 0.00015 1.74742 A41 1.83196 -0.00004 -0.00019 -0.00006 -0.00025 1.83172 A42 2.01100 0.00002 0.00025 -0.00005 0.00020 2.01119 A43 1.76092 0.00002 0.00012 0.00001 0.00013 1.76105 A44 1.99709 -0.00003 -0.00000 -0.00009 -0.00010 1.99699 A45 2.07179 0.00001 -0.00023 0.00013 -0.00011 2.07168 A46 1.89017 0.00000 -0.00003 0.00003 0.00001 1.89018 A47 1.90023 -0.00000 0.00000 -0.00001 -0.00000 1.90022 A48 1.89809 0.00000 -0.00004 0.00006 0.00002 1.89812 A49 1.97932 -0.00001 0.00012 -0.00020 -0.00008 1.97925 A50 1.87962 0.00002 -0.00012 0.00031 0.00019 1.87982 A51 1.91157 -0.00001 -0.00032 0.00000 -0.00032 1.91125 A52 1.89247 0.00000 0.00034 -0.00014 0.00020 1.89267 A53 1.86003 -0.00001 0.00013 0.00001 0.00014 1.86018 A54 1.89395 -0.00001 -0.00022 0.00010 -0.00012 1.89383 A55 1.95039 0.00002 0.00015 0.00002 0.00017 1.95055 A56 1.93009 0.00000 -0.00005 -0.00011 -0.00017 1.92992 A57 1.94605 -0.00001 -0.00002 -0.00008 -0.00010 1.94595 A58 1.88320 0.00000 0.00001 0.00006 0.00007 1.88327 A59 1.89699 -0.00001 0.00015 -0.00018 -0.00003 1.89696 A60 1.99746 0.00004 0.00001 0.00006 0.00007 1.99753 A61 1.89097 -0.00002 -0.00009 -0.00009 -0.00018 1.89079 D1 -1.03869 0.00001 -0.00027 0.00004 -0.00024 -1.03892 D2 -3.09848 0.00001 -0.00020 0.00024 0.00004 -3.09844 D3 1.06789 -0.00001 -0.00027 -0.00004 -0.00032 1.06757 D4 1.12725 0.00002 -0.00067 0.00026 -0.00041 1.12684 D5 -0.93255 0.00002 -0.00059 0.00046 -0.00013 -0.93267 D6 -3.04936 0.00000 -0.00067 0.00018 -0.00049 -3.04985 D7 -3.10774 0.00001 -0.00072 0.00017 -0.00055 -3.10830 D8 1.11565 0.00001 -0.00065 0.00038 -0.00027 1.11538 D9 -1.00117 -0.00001 -0.00073 0.00010 -0.00063 -1.00180 D10 0.89193 0.00001 0.00027 -0.00001 0.00026 0.89219 D11 -1.17786 0.00000 0.00021 0.00013 0.00034 -1.17752 D12 2.96548 -0.00000 0.00010 0.00014 0.00024 2.96572 D13 -1.27604 0.00003 0.00051 0.00010 0.00060 -1.27544 D14 2.93735 0.00002 0.00045 0.00023 0.00068 2.93803 D15 0.79751 0.00001 0.00034 0.00024 0.00058 0.79809 D16 2.96511 0.00002 0.00057 0.00004 0.00061 2.96572 D17 0.89531 0.00001 0.00051 0.00018 0.00069 0.89600 D18 -1.24452 0.00001 0.00041 0.00018 0.00059 -1.24394 D19 2.12299 -0.00002 -0.00427 0.00005 -0.00421 2.11877 D20 -1.03287 0.00001 -0.00355 0.00310 -0.00045 -1.03332 D21 -2.03918 -0.00002 -0.00458 0.00018 -0.00441 -2.04359 D22 1.08815 0.00001 -0.00386 0.00322 -0.00064 1.08750 D23 0.03707 -0.00002 -0.00436 0.00009 -0.00427 0.03280 D24 -3.11879 0.00001 -0.00364 0.00314 -0.00050 -3.11929 D25 1.15585 0.00002 0.00036 -0.00001 0.00035 1.15620 D26 -3.01798 0.00003 0.00034 -0.00009 0.00025 -3.01773 D27 -0.94538 0.00001 0.00026 -0.00005 0.00021 -0.94517 D28 3.02227 0.00000 0.00136 -0.00082 0.00054 3.02282 D29 0.92861 0.00001 0.00149 -0.00056 0.00093 0.92954 D30 -1.14677 0.00004 0.00155 -0.00050 0.00105 -1.14572 D31 -0.80235 0.00002 -0.00030 0.00031 0.00001 -0.80233 D32 1.30218 -0.00000 -0.00058 0.00032 -0.00027 1.30191 D33 -2.91501 0.00001 -0.00056 0.00047 -0.00009 -2.91510 D34 1.32007 0.00001 -0.00018 0.00019 0.00002 1.32009 D35 -2.85859 -0.00000 -0.00046 0.00020 -0.00027 -2.85886 D36 -0.79259 0.00000 -0.00044 0.00035 -0.00009 -0.79268 D37 -2.88626 0.00002 -0.00025 0.00021 -0.00004 -2.88630 D38 -0.78173 0.00000 -0.00053 0.00021 -0.00032 -0.78205 D39 1.28427 0.00001 -0.00050 0.00036 -0.00014 1.28412 D40 -1.08675 0.00002 0.00271 0.00050 0.00321 -1.08354 D41 3.05885 0.00002 0.00278 0.00048 0.00325 3.06210 D42 1.02549 0.00003 0.00289 0.00046 0.00336 1.02884 D43 -3.07957 0.00001 -0.00121 0.00201 0.00080 -3.07876 D44 0.04671 0.00003 -0.00001 0.00241 0.00240 0.04911 D45 0.07676 -0.00002 -0.00195 -0.00114 -0.00308 0.07368 D46 -3.08015 0.00000 -0.00075 -0.00073 -0.00149 -3.08164 D47 -1.01516 -0.00000 -0.00031 0.00008 -0.00023 -1.01539 D48 1.23806 -0.00003 -0.00041 -0.00001 -0.00042 1.23764 D49 -3.04254 -0.00001 -0.00019 0.00022 0.00002 -3.04252 D50 2.30560 -0.00002 -0.00103 0.00040 -0.00063 2.30497 D51 0.48587 -0.00005 -0.00113 0.00038 -0.00075 0.48512 D52 -1.82648 -0.00004 -0.00085 0.00030 -0.00054 -1.82702 D53 0.81939 0.00001 0.00029 -0.00033 -0.00004 0.81935 D54 -1.40953 -0.00001 0.00012 -0.00028 -0.00016 -1.40969 D55 2.79277 0.00001 0.00024 -0.00027 -0.00002 2.79275 D56 -1.23493 0.00001 0.00055 -0.00041 0.00014 -1.23479 D57 2.81933 -0.00000 0.00037 -0.00035 0.00001 2.81935 D58 0.73845 0.00001 0.00049 -0.00034 0.00015 0.73860 D59 2.91231 0.00001 0.00049 -0.00051 -0.00002 2.91229 D60 0.68339 -0.00001 0.00032 -0.00046 -0.00014 0.68324 D61 -1.39750 0.00000 0.00044 -0.00045 -0.00001 -1.39750 D62 -3.09426 -0.00004 -0.00442 -0.00512 -0.00955 -3.10380 D63 -0.96537 -0.00005 -0.00462 -0.00513 -0.00974 -0.97511 D64 1.15920 -0.00004 -0.00448 -0.00512 -0.00960 1.14959 D65 -2.42767 0.00001 0.01258 -0.00450 0.00809 -2.41958 D66 1.81202 -0.00001 0.01274 -0.00490 0.00785 1.81987 D67 -0.29488 -0.00000 0.01226 -0.00463 0.00763 -0.28725 D68 0.72917 -0.00000 0.01139 -0.00489 0.00650 0.73567 D69 -1.31433 -0.00002 0.01155 -0.00529 0.00626 -1.30807 D70 2.86196 -0.00002 0.01107 -0.00503 0.00604 2.86800 D71 0.87165 0.00000 -0.00014 0.00004 -0.00010 0.87155 D72 2.95057 -0.00000 -0.00025 -0.00004 -0.00029 2.95028 D73 -1.25824 0.00001 -0.00030 0.00012 -0.00018 -1.25841 D74 3.08669 0.00000 -0.00025 0.00006 -0.00019 3.08650 D75 -1.11758 -0.00000 -0.00035 -0.00002 -0.00037 -1.11796 D76 0.95680 0.00001 -0.00040 0.00013 -0.00027 0.95654 D77 -1.09784 -0.00001 -0.00041 -0.00016 -0.00056 -1.09840 D78 0.98107 -0.00002 -0.00051 -0.00023 -0.00075 0.98033 D79 3.05546 -0.00001 -0.00056 -0.00008 -0.00064 3.05482 D80 2.23875 0.00002 0.00116 -0.00042 0.00074 2.23949 D81 -2.16747 -0.00001 0.00101 -0.00046 0.00055 -2.16691 D82 0.07793 -0.00001 0.00080 -0.00035 0.00045 0.07839 D83 -1.22368 -0.00002 -0.00052 -0.00008 -0.00060 -1.22428 D84 -3.03323 -0.00004 -0.00060 -0.00013 -0.00073 -3.03396 D85 1.05369 -0.00002 -0.00054 -0.00010 -0.00064 1.05305 D86 -3.08478 -0.00000 0.00131 0.00023 0.00154 -3.08324 D87 1.14320 0.00001 0.00152 0.00017 0.00169 1.14489 D88 -0.95215 0.00001 0.00156 0.00022 0.00178 -0.95037 Item Value Threshold Converged? Maximum Force 0.000518 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.016328 0.010000 NO RMS Displacement 0.002333 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529346 0.000000 3 C 1.553493 2.488588 0.000000 4 N 1.442788 2.470282 2.488071 0.000000 5 O 2.421492 1.427317 2.856757 2.936687 0.000000 6 O 2.420020 1.399703 3.747918 2.847522 2.267933 7 C 2.573389 2.888473 1.541572 3.152110 2.440912 8 O 2.460474 2.970431 1.428308 3.725369 3.526695 9 C 2.457989 3.552308 3.538883 1.369790 4.225930 10 C 2.949446 2.399691 2.567541 3.627639 1.425539 11 P 3.963067 2.619391 5.102551 4.362189 2.887931 12 O 3.040105 3.590541 2.364489 2.928511 2.975675 13 C 3.803094 4.725216 4.765053 2.439245 5.102976 14 O 2.799521 3.943550 3.875397 2.278534 4.920301 15 C 3.831634 3.037687 3.321791 4.847162 2.454763 16 O 4.803023 3.658147 6.073488 5.255159 4.330108 17 O 4.341097 2.825262 5.092035 5.127334 2.924235 18 O 4.792277 3.576191 5.910862 4.813037 3.360189 19 O 4.632034 3.438928 4.503533 5.548307 2.727077 20 H 1.095093 2.158154 2.174614 2.035482 3.362563 21 H 2.156932 1.096065 2.715273 3.400369 2.074002 22 H 2.168060 3.433605 1.097396 2.630145 3.789415 23 H 2.108125 2.776493 2.810925 1.010107 2.725115 24 H 3.492185 3.811270 2.149222 4.164596 3.373215 25 H 2.631542 3.336612 1.957290 3.888349 4.180937 26 H 3.845058 3.281231 3.474545 4.232972 1.994195 27 H 3.880192 4.174087 3.222693 3.734445 3.260825 28 H 4.522126 5.617847 5.332151 3.248796 6.067324 29 H 4.326467 4.987056 5.501740 3.043753 5.399972 30 H 4.006994 4.834711 4.770690 2.565789 4.900709 31 H 4.636845 4.049938 3.816164 5.598660 3.373843 32 H 3.566515 2.884981 3.050834 4.808997 2.841960 33 H 5.568155 4.453238 6.891318 5.840958 4.984892 34 H 4.221529 2.719372 4.723103 5.021323 2.403833 35 H 5.320955 4.128141 5.132285 6.354957 3.619028 6 7 8 9 10 6 O 0.000000 7 C 4.190079 0.000000 8 O 4.261584 2.371610 0.000000 9 C 3.566217 4.427874 4.654191 0.000000 10 C 3.576524 1.544465 3.055144 4.990139 0.000000 11 P 1.640653 5.226559 5.458236 5.095890 4.182623 12 O 4.643877 1.427084 3.572879 4.100017 2.441753 13 C 4.562411 5.362995 6.014719 1.519710 5.898692 14 O 3.902702 5.065562 4.703324 1.225678 5.665265 15 C 4.192319 2.589959 3.111819 6.154329 1.533518 16 O 2.494240 6.494341 6.247130 5.677749 5.583759 17 O 2.572341 5.058872 5.094645 6.071763 3.805450 18 O 2.634437 5.773670 6.501053 5.520083 4.666405 19 O 4.209392 3.794333 4.356414 6.830745 2.379395 20 H 2.713770 3.501866 2.649122 2.466495 3.919675 21 H 2.047160 3.195496 2.624845 4.404276 2.626313 22 H 4.558664 2.144247 2.092697 3.399868 3.477524 23 H 3.183793 2.957666 4.163589 2.076548 3.348667 24 H 5.170207 1.100467 2.471430 5.372581 2.177414 25 H 4.453192 3.224371 0.970260 4.566716 3.928483 26 H 4.260693 2.160740 4.075449 5.595615 1.097436 27 H 5.179842 1.961258 4.297671 4.918008 2.570096 28 H 5.521484 6.040959 6.538279 2.139678 6.756771 29 H 4.509274 6.081578 6.689687 2.140219 6.391846 30 H 4.804120 5.058658 6.133130 2.197418 5.586516 31 H 5.257761 2.855545 3.521371 6.921283 2.151879 32 H 4.079850 2.832962 2.432426 6.010550 2.189419 33 H 3.191801 7.246568 7.157037 6.173033 6.294320 34 H 2.878224 4.431052 4.756356 6.126099 3.045099 35 H 4.859096 4.527798 4.737829 7.604843 3.231933 11 12 13 14 15 11 P 0.000000 12 O 5.723821 0.000000 13 C 5.888068 4.666171 0.000000 14 O 5.471383 4.981574 2.408199 0.000000 15 C 4.507358 3.802399 7.225788 6.628509 0.000000 16 O 1.612414 7.064163 6.519640 5.750206 5.732999 17 O 1.602674 5.874171 7.048319 6.387341 3.581718 18 O 1.477214 5.976310 5.959743 6.121282 5.226551 19 O 3.976644 4.808425 7.817692 7.337667 1.433586 20 H 4.303275 4.028523 3.971522 2.289024 4.565914 21 H 2.906799 4.221505 5.694888 4.575825 2.668222 22 H 6.017826 2.454008 4.516750 3.697307 4.319207 23 H 4.477354 2.381607 2.582221 3.177888 4.754075 24 H 6.136228 2.088640 6.319335 5.920514 2.700989 25 H 5.748741 4.278812 6.009048 4.364831 3.975292 26 H 4.636061 2.556712 6.281340 6.418285 2.127578 27 H 6.050311 0.969930 5.323869 5.871450 3.895976 28 H 6.906230 5.304799 1.092799 2.634591 8.065805 29 H 5.653454 5.457328 1.095621 2.823565 7.678751 30 H 6.022299 4.131516 1.094468 3.300324 7.022625 31 H 5.579878 4.015980 7.949531 7.422363 1.099348 32 H 4.559794 4.203641 7.244376 6.286858 1.094372 33 H 2.131978 7.701497 6.835123 6.294917 6.517156 34 H 2.204226 5.270911 7.080147 6.564435 2.760125 35 H 4.516179 5.648178 8.665931 8.013732 1.967354 16 17 18 19 20 16 O 0.000000 17 O 2.479081 0.000000 18 O 2.598352 2.650372 0.000000 19 O 5.209940 2.793024 4.562741 0.000000 20 H 4.786637 4.716605 5.303927 5.342593 0.000000 21 H 3.710058 2.569980 4.113308 3.072917 2.467231 22 H 6.937496 6.141386 6.751712 5.550729 2.564238 23 H 5.595129 5.236279 4.658383 5.397011 2.944917 24 H 7.378967 5.756912 6.730434 4.056315 4.284241 25 H 6.315842 5.486672 6.889796 5.124719 2.407844 26 H 6.161247 4.298988 4.802063 2.604115 4.879974 27 H 7.500012 6.124185 6.133179 4.777278 4.914200 28 H 7.443454 8.041453 7.032530 8.756959 4.539224 29 H 6.131776 6.984008 5.599747 8.097053 4.431033 30 H 6.882829 7.122358 5.914261 7.607664 4.440771 31 H 6.823558 4.610667 6.211649 2.090819 5.385988 32 H 5.546271 3.594642 5.539866 2.098227 4.073751 33 H 0.970766 3.147198 2.571104 5.889741 5.582680 34 H 3.394085 0.988946 2.956447 1.861901 4.782635 35 H 5.552089 3.104811 5.208338 0.969850 5.916070 21 22 23 24 25 21 H 0.000000 22 H 3.750267 0.000000 23 H 3.792256 2.968302 0.000000 24 H 3.885496 2.537863 4.001798 0.000000 25 H 2.951055 2.330667 4.518175 3.371704 0.000000 26 H 3.623175 4.238094 3.709691 2.629015 4.974204 27 H 4.785227 3.381899 3.030260 2.373933 5.088383 28 H 6.523384 4.885425 3.475815 6.909597 6.430363 29 H 5.968966 5.402859 3.184283 7.099583 6.666531 30 H 5.867537 4.525888 2.272727 5.999633 6.288692 31 H 3.697819 4.670439 5.430381 2.549577 4.437119 32 H 2.192099 4.069515 4.941780 2.906110 3.175074 33 H 4.615700 7.724932 6.106631 8.168654 7.239262 34 H 2.495145 5.793373 4.995467 5.057591 5.304493 35 H 3.549898 6.185318 6.282071 4.642235 5.447563 26 27 28 29 30 26 H 0.000000 27 H 2.265293 0.000000 28 H 7.166826 5.995498 0.000000 29 H 6.751399 6.056447 1.767158 0.000000 30 H 5.794080 4.647751 1.786285 1.776770 0.000000 31 H 2.409680 3.952628 8.738404 8.489233 7.663771 32 H 3.058317 4.511956 8.021883 7.707331 7.196678 33 H 6.765089 8.087040 7.767381 6.309744 7.181120 34 H 3.438889 5.417767 8.080953 7.132902 7.023406 35 H 3.499933 5.632505 9.587906 8.936647 8.508587 31 32 33 34 35 31 H 0.000000 32 H 1.773674 0.000000 33 H 7.597845 6.419436 0.000000 34 H 3.744155 2.996620 4.032515 0.000000 35 H 2.374796 2.317871 6.247432 2.329010 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304713 -0.001494 0.711801 2 6 0 0.203360 0.009012 0.457822 3 6 0 -1.781814 1.475507 0.776487 4 7 0 -2.023908 -0.764373 -0.279365 5 8 0 0.485143 0.680780 -0.769598 6 8 0 0.707524 -1.290435 0.329666 7 6 0 -1.309215 2.301636 -0.436199 8 8 0 -1.257376 2.136250 1.929070 9 6 0 -2.806600 -1.835499 0.061821 10 6 0 0.182617 2.073839 -0.764706 11 15 0 2.274465 -1.489197 -0.114106 12 8 0 -2.129413 1.883209 -1.526503 13 6 0 -3.425398 -2.579954 -1.109670 14 8 0 -2.985444 -2.180937 1.224135 15 6 0 1.157537 2.871847 0.109590 16 8 0 2.747073 -2.565670 0.989401 17 8 0 3.022413 -0.171475 0.408144 18 8 0 2.483556 -1.916344 -1.512672 19 8 0 2.478030 2.478498 -0.286319 20 1 0 -1.510961 -0.488043 1.670946 21 1 0 0.708008 0.519573 1.286084 22 1 0 -2.879143 1.487626 0.776446 23 1 0 -1.937573 -0.473654 -1.242871 24 1 0 -1.479644 3.363824 -0.204384 25 1 0 -1.598847 1.680166 2.714430 26 1 0 0.362887 2.382337 -1.802347 27 1 0 -1.841594 2.355923 -2.323037 28 1 0 -4.457906 -2.836398 -0.859922 29 1 0 -2.876905 -3.516180 -1.261396 30 1 0 -3.405933 -2.011810 -2.044920 31 1 0 1.000163 3.943119 -0.080605 32 1 0 0.987873 2.690918 1.175483 33 1 0 3.168389 -3.312738 0.534684 34 1 0 2.788986 0.653926 -0.084035 35 1 0 3.115902 2.929615 0.288328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3903675 0.3118960 0.2111274 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.3813724142 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1387.66153002 A.U. after 8 cycles Convg = 0.6345D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000304671 RMS 0.000034773 Step number 37 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.86D+00 RLast= 2.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00106 0.00284 0.00386 0.00520 Eigenvalues --- 0.00688 0.00854 0.01065 0.01232 0.01393 Eigenvalues --- 0.01608 0.02662 0.02870 0.03335 0.03511 Eigenvalues --- 0.03658 0.04331 0.04842 0.04972 0.05172 Eigenvalues --- 0.05216 0.05503 0.05658 0.05840 0.05987 Eigenvalues --- 0.06268 0.06566 0.06753 0.07027 0.07313 Eigenvalues --- 0.07468 0.07499 0.08135 0.08502 0.10229 Eigenvalues --- 0.10657 0.11378 0.11875 0.13515 0.14541 Eigenvalues --- 0.14666 0.15548 0.15751 0.15849 0.15979 Eigenvalues --- 0.16017 0.16033 0.16075 0.16232 0.16423 Eigenvalues --- 0.16689 0.17234 0.17938 0.19283 0.20482 Eigenvalues --- 0.21263 0.22169 0.22895 0.24018 0.25097 Eigenvalues --- 0.25283 0.25447 0.26113 0.26535 0.27032 Eigenvalues --- 0.28440 0.29630 0.33102 0.34114 0.34164 Eigenvalues --- 0.34284 0.34404 0.34468 0.34495 0.34609 Eigenvalues --- 0.34657 0.34749 0.35343 0.35799 0.38782 Eigenvalues --- 0.40387 0.41308 0.42098 0.42514 0.45117 Eigenvalues --- 0.46671 0.51261 0.51372 0.51508 0.52310 Eigenvalues --- 0.62248 0.63972 0.66195 0.76108 0.78269 Eigenvalues --- 0.91805 0.93213 1.01549 1.106571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.406 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.76180 -0.58884 -0.17296 Cosine: 0.922 > 0.500 Length: 1.180 GDIIS step was calculated using 3 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00644445 RMS(Int)= 0.00005045 Iteration 2 RMS(Cart)= 0.00005408 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89005 -0.00000 0.00017 -0.00008 0.00010 2.89014 R2 2.93568 -0.00001 -0.00015 -0.00006 -0.00021 2.93547 R3 2.72647 0.00000 0.00003 -0.00002 0.00001 2.72649 R4 2.06943 0.00001 0.00005 0.00002 0.00006 2.06949 R5 2.69724 0.00010 0.00003 0.00031 0.00034 2.69758 R6 2.64506 -0.00011 -0.00007 -0.00028 -0.00035 2.64471 R7 2.07126 -0.00001 -0.00002 -0.00004 -0.00006 2.07121 R8 2.91315 -0.00000 0.00001 -0.00002 -0.00001 2.91314 R9 2.69911 -0.00000 -0.00004 -0.00000 -0.00004 2.69907 R10 2.07378 0.00000 0.00002 0.00000 0.00003 2.07381 R11 2.58853 0.00009 0.00023 0.00013 0.00036 2.58889 R12 1.90883 0.00000 0.00009 -0.00003 0.00006 1.90888 R13 2.69388 -0.00009 -0.00025 -0.00026 -0.00051 2.69337 R14 3.10039 -0.00019 -0.00027 -0.00026 -0.00053 3.09986 R15 2.91862 0.00004 0.00023 0.00017 0.00039 2.91901 R16 2.69680 -0.00002 0.00008 -0.00012 -0.00005 2.69675 R17 2.07958 -0.00000 -0.00005 0.00001 -0.00004 2.07954 R18 1.83353 0.00000 0.00001 0.00001 0.00002 1.83355 R19 2.87184 -0.00000 -0.00001 -0.00002 -0.00003 2.87180 R20 2.31620 -0.00003 -0.00011 -0.00003 -0.00014 2.31606 R21 2.89793 -0.00001 0.00006 -0.00004 0.00001 2.89794 R22 2.07385 0.00000 -0.00005 0.00001 -0.00004 2.07382 R23 3.04702 -0.00015 -0.00015 -0.00023 -0.00038 3.04664 R24 3.02861 0.00030 0.00039 0.00044 0.00083 3.02945 R25 2.79153 0.00002 -0.00001 0.00001 0.00000 2.79153 R26 1.83290 -0.00000 -0.00001 -0.00001 -0.00002 1.83288 R27 2.06509 -0.00001 -0.00003 -0.00012 -0.00015 2.06494 R28 2.07042 0.00000 -0.00001 0.00010 0.00009 2.07052 R29 2.06824 -0.00000 0.00004 -0.00001 0.00003 2.06828 R30 2.70909 0.00006 0.00010 0.00018 0.00028 2.70937 R31 2.07747 -0.00001 0.00002 -0.00003 -0.00001 2.07745 R32 2.06806 -0.00001 -0.00002 -0.00002 -0.00004 2.06803 R33 1.83448 0.00003 0.00004 0.00004 0.00008 1.83456 R34 1.86884 -0.00002 -0.00007 0.00000 -0.00007 1.86877 R35 1.83275 -0.00000 0.00000 0.00000 0.00001 1.83276 A1 1.87887 0.00000 -0.00001 -0.00005 -0.00006 1.87881 A2 1.96177 -0.00000 -0.00006 0.00001 -0.00006 1.96171 A3 1.91158 0.00000 0.00002 0.00010 0.00012 1.91170 A4 1.95868 0.00000 -0.00020 -0.00000 -0.00020 1.95848 A5 1.90510 -0.00000 0.00038 -0.00014 0.00024 1.90534 A6 1.84719 0.00000 -0.00010 0.00008 -0.00002 1.84717 A7 1.91848 -0.00002 -0.00016 -0.00025 -0.00041 1.91807 A8 1.94337 -0.00000 -0.00001 0.00011 0.00010 1.94347 A9 1.90892 0.00001 0.00027 0.00017 0.00044 1.90936 A10 1.86199 0.00001 -0.00006 -0.00005 -0.00011 1.86188 A11 1.91740 -0.00000 -0.00000 -0.00015 -0.00016 1.91724 A12 1.91325 0.00000 -0.00005 0.00016 0.00012 1.91336 A13 1.96341 -0.00000 -0.00009 0.00002 -0.00007 1.96334 A14 1.93978 -0.00001 0.00011 -0.00003 0.00008 1.93985 A15 1.89399 0.00000 0.00011 -0.00010 0.00001 1.89399 A16 1.84868 0.00002 -0.00010 0.00009 -0.00000 1.84868 A17 1.87612 -0.00001 -0.00005 0.00002 -0.00004 1.87609 A18 1.94129 -0.00000 0.00001 0.00002 0.00002 1.94131 A19 2.12608 -0.00001 0.00010 -0.00008 0.00000 2.12608 A20 2.04935 0.00001 -0.00015 0.00004 -0.00013 2.04922 A21 2.10771 0.00001 0.00014 0.00005 0.00017 2.10788 A22 1.99883 0.00000 0.00009 -0.00004 0.00005 1.99887 A23 2.07287 0.00010 0.00008 0.00031 0.00039 2.07327 A24 1.96536 0.00001 -0.00004 -0.00001 -0.00004 1.96531 A25 1.84179 -0.00000 -0.00005 -0.00001 -0.00006 1.84172 A26 1.87976 -0.00000 0.00005 -0.00000 0.00005 1.87981 A27 1.92773 -0.00001 -0.00019 0.00001 -0.00018 1.92755 A28 1.91427 0.00000 0.00014 -0.00001 0.00012 1.91439 A29 1.93364 0.00000 0.00009 0.00003 0.00012 1.93376 A30 1.88231 0.00001 0.00003 0.00004 0.00007 1.88238 A31 2.00834 0.00001 -0.00027 0.00003 -0.00024 2.00810 A32 2.14119 -0.00001 -0.00000 -0.00007 -0.00008 2.14111 A33 2.13358 -0.00000 0.00028 0.00002 0.00030 2.13388 A34 1.92821 0.00000 -0.00013 0.00014 0.00001 1.92822 A35 1.95580 0.00002 0.00020 0.00009 0.00029 1.95609 A36 1.80966 -0.00000 0.00010 0.00005 0.00016 1.80982 A37 1.99990 -0.00002 -0.00011 -0.00019 -0.00030 1.99960 A38 1.89475 0.00000 -0.00020 -0.00002 -0.00022 1.89453 A39 1.86330 0.00000 0.00015 -0.00006 0.00009 1.86339 A40 1.74742 0.00001 0.00002 0.00013 0.00015 1.74757 A41 1.83172 -0.00000 -0.00019 -0.00003 -0.00021 1.83150 A42 2.01119 -0.00000 0.00023 -0.00006 0.00017 2.01137 A43 1.76105 -0.00001 0.00015 -0.00010 0.00005 1.76110 A44 1.99699 -0.00001 -0.00006 -0.00003 -0.00009 1.99690 A45 2.07168 0.00001 -0.00015 0.00009 -0.00005 2.07163 A46 1.89018 -0.00000 0.00001 -0.00005 -0.00003 1.89014 A47 1.90022 -0.00000 -0.00002 0.00000 -0.00002 1.90020 A48 1.89812 0.00000 0.00024 0.00003 0.00027 1.89839 A49 1.97925 0.00001 -0.00040 0.00006 -0.00034 1.97891 A50 1.87982 -0.00001 0.00045 -0.00010 0.00035 1.88016 A51 1.91125 -0.00000 -0.00006 0.00022 0.00017 1.91142 A52 1.89267 -0.00000 -0.00016 -0.00023 -0.00039 1.89228 A53 1.86018 -0.00002 0.00011 -0.00006 0.00005 1.86023 A54 1.89383 -0.00000 -0.00008 -0.00001 -0.00009 1.89374 A55 1.95055 0.00001 0.00008 0.00004 0.00012 1.95068 A56 1.92992 0.00000 -0.00010 -0.00002 -0.00011 1.92981 A57 1.94595 0.00000 -0.00005 -0.00006 -0.00010 1.94585 A58 1.88327 0.00000 0.00003 0.00009 0.00013 1.88340 A59 1.89696 -0.00001 0.00000 -0.00002 -0.00002 1.89694 A60 1.99753 -0.00000 -0.00001 -0.00018 -0.00019 1.99734 A61 1.89079 -0.00001 -0.00012 -0.00008 -0.00020 1.89059 D1 -1.03892 0.00000 -0.00012 -0.00045 -0.00056 -1.03949 D2 -3.09844 0.00000 0.00007 -0.00030 -0.00023 -3.09867 D3 1.06757 -0.00001 -0.00005 -0.00069 -0.00074 1.06684 D4 1.12684 0.00000 -0.00042 -0.00048 -0.00090 1.12594 D5 -0.93267 0.00000 -0.00023 -0.00033 -0.00057 -0.93324 D6 -3.04985 -0.00000 -0.00036 -0.00072 -0.00107 -3.05092 D7 -3.10830 0.00000 -0.00057 -0.00031 -0.00088 -3.10918 D8 1.11538 0.00001 -0.00039 -0.00016 -0.00055 1.11483 D9 -1.00180 -0.00000 -0.00051 -0.00055 -0.00106 -1.00285 D10 0.89219 0.00001 0.00024 0.00028 0.00052 0.89271 D11 -1.17752 0.00000 0.00034 0.00018 0.00052 -1.17700 D12 2.96572 0.00000 0.00019 0.00025 0.00043 2.96616 D13 -1.27544 0.00001 0.00046 0.00031 0.00077 -1.27467 D14 2.93803 -0.00000 0.00057 0.00020 0.00077 2.93880 D15 0.79809 0.00000 0.00041 0.00027 0.00069 0.79878 D16 2.96572 0.00001 0.00046 0.00030 0.00076 2.96647 D17 0.89600 0.00000 0.00057 0.00019 0.00076 0.89676 D18 -1.24394 0.00000 0.00041 0.00026 0.00067 -1.24326 D19 2.11877 -0.00001 -0.00917 0.00077 -0.00840 2.11037 D20 -1.03332 0.00001 -0.00345 0.00184 -0.00162 -1.03494 D21 -2.04359 -0.00001 -0.00938 0.00071 -0.00868 -2.05226 D22 1.08750 0.00002 -0.00366 0.00177 -0.00189 1.08561 D23 0.03280 -0.00001 -0.00910 0.00059 -0.00850 0.02430 D24 -3.11929 0.00001 -0.00338 0.00166 -0.00172 -3.12101 D25 1.15620 0.00001 0.00014 0.00028 0.00042 1.15662 D26 -3.01773 0.00000 -0.00000 0.00024 0.00024 -3.01749 D27 -0.94517 0.00001 -0.00009 0.00033 0.00023 -0.94494 D28 3.02282 0.00001 -0.00025 0.00055 0.00030 3.02312 D29 0.92954 0.00003 -0.00001 0.00082 0.00082 0.93036 D30 -1.14572 0.00002 0.00006 0.00094 0.00100 -1.14472 D31 -0.80233 0.00001 -0.00022 0.00027 0.00005 -0.80228 D32 1.30191 0.00000 -0.00050 0.00027 -0.00023 1.30168 D33 -2.91510 0.00000 -0.00040 0.00029 -0.00011 -2.91521 D34 1.32009 0.00001 -0.00019 0.00030 0.00011 1.32020 D35 -2.85886 -0.00000 -0.00048 0.00030 -0.00018 -2.85903 D36 -0.79268 -0.00000 -0.00038 0.00033 -0.00005 -0.79273 D37 -2.88630 0.00001 -0.00026 0.00038 0.00011 -2.88618 D38 -0.78205 0.00000 -0.00055 0.00037 -0.00017 -0.78223 D39 1.28412 0.00000 -0.00045 0.00040 -0.00005 1.28407 D40 -1.08354 0.00001 0.00284 0.00087 0.00371 -1.07984 D41 3.06210 0.00001 0.00294 0.00081 0.00375 3.06585 D42 1.02884 0.00001 0.00306 0.00072 0.00378 1.03263 D43 -3.07876 0.00002 0.00259 0.00183 0.00442 -3.07434 D44 0.04911 0.00000 0.00343 0.00011 0.00353 0.05264 D45 0.07368 -0.00001 -0.00331 0.00073 -0.00259 0.07109 D46 -3.08164 -0.00002 -0.00248 -0.00100 -0.00347 -3.08511 D47 -1.01539 0.00000 -0.00016 0.00012 -0.00003 -1.01543 D48 1.23764 -0.00001 -0.00025 0.00005 -0.00020 1.23744 D49 -3.04252 0.00000 0.00007 0.00006 0.00013 -3.04239 D50 2.30497 -0.00002 0.00007 -0.00061 -0.00054 2.30443 D51 0.48512 -0.00002 -0.00005 -0.00054 -0.00058 0.48454 D52 -1.82702 -0.00003 0.00013 -0.00059 -0.00046 -1.82748 D53 0.81935 0.00000 0.00014 -0.00040 -0.00026 0.81909 D54 -1.40969 -0.00001 0.00007 -0.00049 -0.00042 -1.41011 D55 2.79275 0.00000 0.00009 -0.00027 -0.00019 2.79256 D56 -1.23479 0.00000 0.00035 -0.00038 -0.00003 -1.23483 D57 2.81935 -0.00001 0.00028 -0.00047 -0.00019 2.81916 D58 0.73860 0.00000 0.00030 -0.00026 0.00004 0.73865 D59 2.91229 0.00000 0.00027 -0.00042 -0.00014 2.91214 D60 0.68324 -0.00001 0.00020 -0.00050 -0.00030 0.68294 D61 -1.39750 0.00000 0.00022 -0.00029 -0.00007 -1.39757 D62 -3.10380 -0.00002 -0.00728 -0.00041 -0.00769 -3.11149 D63 -0.97511 -0.00002 -0.00746 -0.00042 -0.00788 -0.98300 D64 1.14959 -0.00002 -0.00736 -0.00041 -0.00777 1.14182 D65 -2.41958 -0.00002 -0.00508 -0.00945 -0.01453 -2.43411 D66 1.81987 -0.00001 -0.00573 -0.00936 -0.01509 1.80478 D67 -0.28725 -0.00002 -0.00544 -0.00912 -0.01456 -0.30181 D68 0.73567 -0.00001 -0.00591 -0.00774 -0.01364 0.72203 D69 -1.30807 0.00001 -0.00656 -0.00764 -0.01420 -1.32227 D70 2.86800 0.00000 -0.00627 -0.00740 -0.01367 2.85433 D71 0.87155 0.00000 -0.00008 0.00016 0.00008 0.87163 D72 2.95028 -0.00000 -0.00018 0.00011 -0.00007 2.95020 D73 -1.25841 0.00001 -0.00015 0.00024 0.00010 -1.25832 D74 3.08650 0.00001 -0.00018 0.00027 0.00009 3.08659 D75 -1.11796 0.00000 -0.00028 0.00021 -0.00006 -1.11802 D76 0.95654 0.00001 -0.00024 0.00035 0.00011 0.95664 D77 -1.09840 -0.00000 -0.00039 0.00008 -0.00031 -1.09871 D78 0.98033 -0.00001 -0.00049 0.00003 -0.00046 0.97987 D79 3.05482 -0.00000 -0.00045 0.00016 -0.00029 3.05453 D80 2.23949 0.00000 0.00089 -0.00053 0.00036 2.23984 D81 -2.16691 0.00000 0.00074 -0.00055 0.00018 -2.16673 D82 0.07839 0.00000 0.00062 -0.00053 0.00010 0.07848 D83 -1.22428 -0.00002 -0.00052 -0.00025 -0.00078 -1.22505 D84 -3.03396 -0.00003 -0.00055 -0.00035 -0.00090 -3.03486 D85 1.05305 -0.00001 -0.00050 -0.00029 -0.00078 1.05227 D86 -3.08324 -0.00000 0.00179 -0.00035 0.00144 -3.08180 D87 1.14489 0.00001 0.00187 -0.00030 0.00158 1.14647 D88 -0.95037 0.00000 0.00193 -0.00037 0.00156 -0.94881 Item Value Threshold Converged? Maximum Force 0.000305 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.049677 0.010000 NO RMS Displacement 0.006446 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529398 0.000000 3 C 1.553384 2.488484 0.000000 4 N 1.442794 2.470282 2.487816 0.000000 5 O 2.421329 1.427496 2.856658 2.935845 0.000000 6 O 2.419998 1.399520 3.747696 2.847804 2.267838 7 C 2.573230 2.888524 1.541566 3.151299 2.440877 8 O 2.460430 2.970053 1.428284 3.725285 3.526508 9 C 2.458163 3.549143 3.542448 1.369981 4.222572 10 C 2.949317 2.399649 2.567671 3.626672 1.425268 11 P 3.962965 2.619294 5.102390 4.362284 2.888429 12 O 3.039735 3.590582 2.364408 2.927293 2.975534 13 C 3.802963 4.721252 4.768443 2.439204 5.098152 14 O 2.799682 3.939051 3.880724 2.278593 4.916333 15 C 3.831771 3.037793 3.321883 4.846585 2.454787 16 O 4.802581 3.657736 6.072815 5.255260 4.330316 17 O 4.340970 2.825085 5.091618 5.127323 2.924704 18 O 4.792579 3.576442 5.911292 4.813455 3.360958 19 O 4.632403 3.439283 4.503822 5.547992 2.727438 20 H 1.095126 2.158310 2.174723 2.035499 3.362609 21 H 2.157278 1.096035 2.715186 3.400607 2.074024 22 H 2.167979 3.433584 1.097411 2.630092 3.789355 23 H 2.108076 2.777020 2.809792 1.010138 2.724504 24 H 3.492051 3.811234 2.149236 4.163863 3.373152 25 H 2.629926 3.333659 1.957325 3.887586 4.178876 26 H 3.844780 3.281299 3.474507 4.231638 1.994072 27 H 3.882493 4.178368 3.222717 3.736456 3.265963 28 H 4.525721 5.615967 5.344579 3.252499 6.067687 29 H 4.320312 4.972615 5.498333 3.037736 5.380393 30 H 4.008436 4.837843 4.771081 2.567304 4.903628 31 H 4.636898 4.049993 3.816246 5.597851 3.373708 32 H 3.566945 2.885189 3.051042 4.808921 2.842110 33 H 5.567919 4.452995 6.890886 5.841315 4.985221 34 H 4.222100 2.719888 4.723561 5.021556 2.404671 35 H 5.320648 4.127692 5.131995 6.354164 3.618971 6 7 8 9 10 6 O 0.000000 7 C 4.189956 0.000000 8 O 4.261065 2.371584 0.000000 9 C 3.559978 4.430115 4.657520 0.000000 10 C 3.576160 1.544674 3.055281 4.989282 0.000000 11 P 1.640375 5.226796 5.457611 5.088590 4.182724 12 O 4.643795 1.427060 3.572818 4.102470 2.441757 13 C 4.555060 5.364934 6.017921 1.519693 5.896685 14 O 3.893364 5.069267 4.708711 1.225604 5.664877 15 C 4.192154 2.589887 3.111949 6.153734 1.533525 16 O 2.494028 6.494110 6.245948 5.669785 5.583550 17 O 2.572254 5.058801 5.093649 6.066253 3.805367 18 O 2.634340 5.774529 6.500943 5.512384 4.666870 19 O 4.209445 3.794556 4.356602 6.828492 2.379562 20 H 2.713675 3.501943 2.649638 2.466482 3.919912 21 H 2.047061 3.195357 2.624456 4.402267 2.626107 22 H 4.558578 2.144225 2.092704 3.406153 3.477667 23 H 3.185272 2.955762 4.162622 2.076844 3.347096 24 H 5.169995 1.100443 2.471471 5.375899 2.177672 25 H 4.449826 3.224509 0.970270 4.569786 3.927553 26 H 4.260474 2.160747 4.075504 5.594145 1.097416 27 H 5.184965 1.961206 4.297057 4.922454 2.573377 28 H 5.511566 6.054366 6.549476 2.139590 6.763567 29 H 4.491243 6.072248 6.687123 2.140442 6.375500 30 H 4.808372 5.059307 6.133600 2.197180 5.588337 31 H 5.257543 2.855324 3.521717 6.921574 2.151811 32 H 4.079832 2.832914 2.432599 6.010793 2.189497 33 H 3.191734 7.246576 7.156035 6.164570 6.294235 34 H 2.878381 4.431654 4.756451 6.121870 3.045538 35 H 4.858342 4.527752 4.737326 7.602126 3.231964 11 12 13 14 15 11 P 0.000000 12 O 5.724230 0.000000 13 C 5.878609 4.668749 0.000000 14 O 5.460415 4.985436 2.408321 0.000000 15 C 4.507501 3.802232 7.223945 6.628388 0.000000 16 O 1.612211 7.064109 6.509686 5.737308 5.732919 17 O 1.603115 5.874349 7.040879 6.379060 3.581499 18 O 1.477214 5.977489 5.948983 6.109936 5.226833 19 O 3.977044 4.808578 7.813618 7.334985 1.433735 20 H 4.302971 4.028121 3.971458 2.288831 4.566672 21 H 2.906444 4.221373 5.691949 4.572774 2.668162 22 H 6.017768 2.453957 4.523409 3.706393 4.319255 23 H 4.478917 2.379089 2.582193 3.178090 4.752854 24 H 6.136345 2.088683 6.322626 5.925941 2.700845 25 H 5.744905 4.279196 6.012413 4.370226 3.974167 26 H 4.636603 2.556490 6.278440 6.417298 2.127640 27 H 6.056798 0.969921 5.328483 5.876676 3.897667 28 H 6.893249 5.320918 1.092720 2.631063 8.071939 29 H 5.630151 5.447944 1.095670 2.829205 7.663243 30 H 6.027333 4.131455 1.094486 3.299011 7.024637 31 H 5.580020 4.015578 7.948702 7.423774 1.099340 32 H 4.559776 4.203553 7.243609 6.287671 1.094352 33 H 2.131812 7.701755 6.824191 6.281111 6.517099 34 H 2.204479 5.271565 7.073832 6.558331 2.760489 35 H 4.515739 5.648194 8.661518 8.010457 1.967357 16 17 18 19 20 16 O 0.000000 17 O 2.479313 0.000000 18 O 2.598102 2.650717 0.000000 19 O 5.210250 2.793139 4.563001 0.000000 20 H 4.785937 4.716613 5.303845 5.343517 0.000000 21 H 3.709511 2.569249 4.113152 3.073042 2.468154 22 H 6.936877 6.141057 6.752341 5.551006 2.564103 23 H 5.596753 5.237167 4.660599 5.396448 2.944934 24 H 7.378581 5.756631 6.731187 4.056424 4.284432 25 H 6.311093 5.482492 6.886756 5.123050 2.406440 26 H 6.161494 4.299479 4.803001 2.604483 4.879991 27 H 7.505750 6.129681 6.141229 4.780770 4.915979 28 H 7.425844 8.033097 7.018343 8.758822 4.539657 29 H 6.112032 6.962796 5.571655 8.077419 4.429745 30 H 6.887623 7.126938 5.920429 7.610766 4.441181 31 H 6.823497 4.610490 6.211926 2.090865 5.386732 32 H 5.546002 3.594059 5.539990 2.098271 4.074928 33 H 0.970808 3.147401 2.570785 5.889958 5.582090 34 H 3.394204 0.988910 2.956369 1.862220 4.783491 35 H 5.551447 3.103904 5.207954 0.969853 5.916271 21 22 23 24 25 21 H 0.000000 22 H 3.750248 0.000000 23 H 3.792550 2.967157 0.000000 24 H 3.885238 2.537844 3.999792 0.000000 25 H 2.947753 2.332049 4.516825 3.372688 0.000000 26 H 3.623080 4.238024 3.707704 2.629124 4.973442 27 H 4.788420 3.380420 3.031945 2.371136 5.088202 28 H 6.522492 4.903400 3.482272 6.925980 6.440479 29 H 5.956705 5.405166 3.173830 7.092118 6.666658 30 H 5.870448 4.525185 2.275865 5.999760 6.288555 31 H 3.697787 4.670434 5.428598 2.549338 4.436961 32 H 2.192185 4.069670 4.941037 2.905882 3.173745 33 H 4.615241 7.724600 6.108713 8.168498 7.234737 34 H 2.495302 5.793891 4.996203 5.058044 5.301822 35 H 3.549071 6.185052 6.281145 4.642191 5.445049 26 27 28 29 30 26 H 0.000000 27 H 2.269122 0.000000 28 H 7.173812 6.013268 0.000000 29 H 6.732100 6.048021 1.767359 0.000000 30 H 5.795702 4.651100 1.786341 1.776575 0.000000 31 H 2.409502 3.952454 8.747599 8.474543 7.665046 32 H 3.058388 4.513133 8.027988 7.695288 7.198780 33 H 6.765478 8.093491 7.747250 6.288355 7.186600 34 H 3.439660 5.423415 8.076344 7.111387 7.027841 35 H 3.500528 5.635505 9.589056 8.917215 8.511265 31 32 33 34 35 31 H 0.000000 32 H 1.773733 0.000000 33 H 7.597802 6.419182 0.000000 34 H 3.744479 2.996831 4.032451 0.000000 35 H 2.375261 2.317242 6.246726 2.328451 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305913 -0.000805 0.712824 2 6 0 0.202096 0.010247 0.458180 3 6 0 -1.783358 1.475951 0.777920 4 7 0 -2.025259 -0.763427 -0.278440 5 8 0 0.482518 0.681817 -0.769868 6 8 0 0.706754 -1.288799 0.329896 7 6 0 -1.312082 2.302103 -0.435257 8 8 0 -1.258110 2.136956 1.929954 9 6 0 -2.799876 -1.841036 0.061525 10 6 0 0.179697 2.074536 -0.765145 11 15 0 2.273378 -1.487446 -0.114017 12 8 0 -2.132982 1.883095 -1.524778 13 6 0 -3.414751 -2.587144 -1.110959 14 8 0 -2.973840 -2.190719 1.223233 15 6 0 1.154882 2.873427 0.108059 16 8 0 2.746611 -2.563057 0.989767 17 8 0 3.021050 -0.168754 0.407536 18 8 0 2.482520 -1.915241 -1.512378 19 8 0 2.475438 2.480618 -0.288716 20 1 0 -1.511735 -0.487856 1.671845 21 1 0 0.707280 0.521425 1.285694 22 1 0 -2.880705 1.487754 0.778811 23 1 0 -1.940457 -0.471230 -1.241668 24 1 0 -1.482656 3.364249 -0.203470 25 1 0 -1.595970 1.678776 2.715668 26 1 0 0.358693 2.382862 -1.803035 27 1 0 -1.850610 2.360991 -2.320157 28 1 0 -4.440164 -2.864562 -0.854825 29 1 0 -2.850274 -3.511671 -1.275611 30 1 0 -3.413452 -2.010800 -2.041402 31 1 0 0.996827 3.944502 -0.082638 32 1 0 0.986267 2.692923 1.174170 33 1 0 3.168314 -3.310110 0.535294 34 1 0 2.787641 0.656022 -0.085625 35 1 0 3.113299 2.931405 0.286210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899365 0.3124453 0.2112581 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.5471404327 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66152931 A.U. after 9 cycles Convg = 0.6212D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000078510 RMS 0.000011091 Step number 38 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.25D-01 RLast= 4.19D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00021 0.00098 0.00281 0.00398 0.00519 Eigenvalues --- 0.00688 0.00872 0.01062 0.01198 0.01393 Eigenvalues --- 0.01627 0.02547 0.02751 0.03354 0.03521 Eigenvalues --- 0.03668 0.04302 0.04837 0.04971 0.05171 Eigenvalues --- 0.05198 0.05493 0.05657 0.05837 0.05991 Eigenvalues --- 0.06275 0.06576 0.06761 0.07033 0.07324 Eigenvalues --- 0.07471 0.07503 0.08129 0.08533 0.10241 Eigenvalues --- 0.10665 0.11380 0.11876 0.13519 0.14539 Eigenvalues --- 0.14657 0.15557 0.15752 0.15851 0.15991 Eigenvalues --- 0.16018 0.16045 0.16077 0.16255 0.16425 Eigenvalues --- 0.16679 0.17235 0.17915 0.19261 0.20629 Eigenvalues --- 0.21227 0.22162 0.22860 0.24091 0.25091 Eigenvalues --- 0.25311 0.25450 0.26134 0.26534 0.27100 Eigenvalues --- 0.28455 0.29566 0.33085 0.34125 0.34155 Eigenvalues --- 0.34286 0.34401 0.34468 0.34496 0.34610 Eigenvalues --- 0.34682 0.34744 0.35191 0.35648 0.38782 Eigenvalues --- 0.40425 0.41297 0.42107 0.42499 0.45119 Eigenvalues --- 0.46990 0.51257 0.51272 0.51395 0.51634 Eigenvalues --- 0.62195 0.63551 0.65282 0.76113 0.78273 Eigenvalues --- 0.91895 0.93242 1.01529 1.106311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20544 0.04356 -0.12644 -0.74132 1.19136 DIIS coeff's: -0.04419 -0.76864 0.10214 0.30678 -0.16640 DIIS coeff's: -0.00228 Cosine: 0.938 > 0.500 Length: 1.661 GDIIS step was calculated using 11 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00257586 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89014 -0.00000 -0.00004 -0.00002 -0.00006 2.89008 R2 2.93547 0.00001 0.00004 0.00001 0.00006 2.93552 R3 2.72649 -0.00000 -0.00003 -0.00000 -0.00003 2.72645 R4 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 R5 2.69758 0.00003 0.00029 -0.00003 0.00026 2.69783 R6 2.64471 -0.00001 -0.00021 0.00003 -0.00018 2.64453 R7 2.07121 -0.00000 0.00001 -0.00003 -0.00003 2.07118 R8 2.91314 0.00001 0.00000 -0.00002 -0.00002 2.91312 R9 2.69907 0.00001 0.00002 -0.00001 0.00002 2.69908 R10 2.07381 -0.00000 -0.00002 0.00001 -0.00001 2.07379 R11 2.58889 0.00000 0.00010 -0.00004 0.00007 2.58895 R12 1.90888 -0.00000 -0.00001 -0.00001 -0.00002 1.90887 R13 2.69337 0.00002 -0.00018 0.00011 -0.00007 2.69330 R14 3.09986 -0.00008 -0.00001 -0.00010 -0.00012 3.09974 R15 2.91901 -0.00001 0.00010 -0.00005 0.00004 2.91905 R16 2.69675 0.00000 -0.00010 0.00003 -0.00007 2.69668 R17 2.07954 0.00000 0.00001 0.00000 0.00002 2.07955 R18 1.83355 -0.00000 0.00001 -0.00001 -0.00000 1.83354 R19 2.87180 -0.00001 -0.00003 -0.00004 -0.00007 2.87173 R20 2.31606 0.00001 -0.00002 0.00002 -0.00001 2.31605 R21 2.89794 -0.00000 0.00005 -0.00006 -0.00001 2.89793 R22 2.07382 0.00000 0.00001 0.00001 0.00002 2.07383 R23 3.04664 -0.00003 -0.00001 -0.00008 -0.00008 3.04656 R24 3.02945 0.00003 0.00009 0.00008 0.00017 3.02962 R25 2.79153 0.00001 0.00003 -0.00001 0.00001 2.79154 R26 1.83288 -0.00000 -0.00001 0.00001 -0.00000 1.83288 R27 2.06494 0.00000 -0.00009 -0.00002 -0.00011 2.06483 R28 2.07052 0.00001 0.00007 0.00005 0.00012 2.07064 R29 2.06828 -0.00000 0.00002 0.00000 0.00002 2.06829 R30 2.70937 -0.00000 0.00018 -0.00008 0.00010 2.70947 R31 2.07745 -0.00000 -0.00005 0.00002 -0.00004 2.07742 R32 2.06803 0.00000 0.00000 0.00001 0.00001 2.06803 R33 1.83456 -0.00001 0.00004 -0.00004 0.00000 1.83456 R34 1.86877 -0.00000 0.00006 -0.00001 0.00004 1.86881 R35 1.83276 -0.00000 0.00001 -0.00001 0.00000 1.83276 A1 1.87881 -0.00000 0.00002 0.00001 0.00003 1.87884 A2 1.96171 -0.00000 -0.00011 0.00002 -0.00009 1.96162 A3 1.91170 0.00000 0.00008 -0.00006 0.00002 1.91172 A4 1.95848 0.00001 0.00019 0.00002 0.00021 1.95869 A5 1.90534 -0.00000 -0.00025 0.00004 -0.00021 1.90514 A6 1.84717 -0.00001 0.00006 -0.00003 0.00002 1.84720 A7 1.91807 -0.00000 -0.00017 0.00005 -0.00012 1.91794 A8 1.94347 -0.00001 0.00010 -0.00000 0.00010 1.94357 A9 1.90936 -0.00001 0.00009 -0.00012 -0.00002 1.90934 A10 1.86188 0.00001 0.00001 -0.00004 -0.00003 1.86184 A11 1.91724 0.00000 -0.00007 0.00003 -0.00004 1.91720 A12 1.91336 0.00001 0.00003 0.00009 0.00012 1.91348 A13 1.96334 0.00001 0.00007 0.00007 0.00014 1.96348 A14 1.93985 -0.00000 -0.00010 0.00000 -0.00009 1.93976 A15 1.89399 -0.00000 -0.00007 0.00003 -0.00003 1.89396 A16 1.84868 -0.00000 0.00003 -0.00006 -0.00003 1.84865 A17 1.87609 -0.00000 0.00002 -0.00002 -0.00000 1.87608 A18 1.94131 0.00000 0.00004 -0.00002 0.00002 1.94133 A19 2.12608 0.00000 -0.00004 0.00000 -0.00003 2.12605 A20 2.04922 0.00001 0.00010 0.00004 0.00013 2.04936 A21 2.10788 -0.00001 -0.00006 -0.00004 -0.00010 2.10778 A22 1.99887 -0.00000 -0.00012 0.00016 0.00004 1.99891 A23 2.07327 0.00004 0.00014 0.00003 0.00017 2.07344 A24 1.96531 0.00000 0.00002 -0.00002 -0.00000 1.96531 A25 1.84172 0.00001 0.00005 0.00005 0.00010 1.84182 A26 1.87981 0.00000 -0.00010 0.00002 -0.00008 1.87973 A27 1.92755 -0.00000 0.00002 0.00003 0.00005 1.92760 A28 1.91439 -0.00000 -0.00002 -0.00008 -0.00010 1.91429 A29 1.93376 -0.00000 0.00003 -0.00000 0.00003 1.93379 A30 1.88238 -0.00000 0.00001 -0.00005 -0.00004 1.88234 A31 2.00810 -0.00001 -0.00005 -0.00005 -0.00011 2.00799 A32 2.14111 0.00001 -0.00007 0.00003 -0.00005 2.14107 A33 2.13388 -0.00000 0.00013 0.00002 0.00015 2.13403 A34 1.92822 -0.00000 0.00007 0.00001 0.00008 1.92830 A35 1.95609 -0.00001 0.00007 -0.00007 -0.00001 1.95608 A36 1.80982 0.00001 0.00006 0.00000 0.00007 1.80988 A37 1.99960 0.00001 -0.00007 0.00001 -0.00006 1.99953 A38 1.89453 -0.00001 -0.00010 0.00003 -0.00007 1.89446 A39 1.86339 -0.00001 -0.00002 0.00002 0.00000 1.86339 A40 1.74757 0.00002 0.00014 0.00001 0.00014 1.74771 A41 1.83150 0.00000 -0.00008 0.00004 -0.00003 1.83147 A42 2.01137 -0.00002 -0.00013 -0.00003 -0.00016 2.01121 A43 1.76110 -0.00002 -0.00003 -0.00009 -0.00012 1.76099 A44 1.99690 0.00001 -0.00003 0.00005 0.00002 1.99692 A45 2.07163 0.00001 0.00013 0.00001 0.00014 2.07177 A46 1.89014 0.00000 0.00001 0.00003 0.00003 1.89017 A47 1.90020 0.00001 -0.00006 0.00006 -0.00001 1.90020 A48 1.89839 -0.00001 0.00013 -0.00008 0.00006 1.89845 A49 1.97891 -0.00000 -0.00010 -0.00007 -0.00017 1.97873 A50 1.88016 -0.00000 0.00017 -0.00002 0.00015 1.88031 A51 1.91142 0.00000 0.00015 0.00009 0.00024 1.91166 A52 1.89228 0.00001 -0.00028 0.00003 -0.00025 1.89203 A53 1.86023 -0.00000 0.00003 -0.00009 -0.00006 1.86017 A54 1.89374 0.00000 0.00005 -0.00003 0.00003 1.89376 A55 1.95068 0.00000 -0.00004 0.00009 0.00005 1.95072 A56 1.92981 -0.00000 -0.00004 -0.00002 -0.00006 1.92975 A57 1.94585 0.00000 -0.00009 0.00009 -0.00000 1.94585 A58 1.88340 -0.00000 0.00008 -0.00004 0.00004 1.88344 A59 1.89694 0.00000 -0.00004 0.00005 0.00001 1.89695 A60 1.99734 -0.00003 -0.00012 0.00002 -0.00010 1.99724 A61 1.89059 0.00000 -0.00008 0.00006 -0.00002 1.89058 D1 -1.03949 0.00000 -0.00017 0.00018 0.00001 -1.03948 D2 -3.09867 -0.00000 -0.00014 0.00021 0.00007 -3.09860 D3 1.06684 -0.00000 -0.00030 0.00017 -0.00013 1.06671 D4 1.12594 0.00001 0.00001 0.00023 0.00024 1.12618 D5 -0.93324 0.00001 0.00005 0.00025 0.00030 -0.93294 D6 -3.05092 0.00001 -0.00012 0.00022 0.00010 -3.05082 D7 -3.10918 0.00000 0.00007 0.00016 0.00023 -3.10895 D8 1.11483 -0.00000 0.00010 0.00018 0.00029 1.11512 D9 -1.00285 0.00000 -0.00006 0.00015 0.00009 -1.00277 D10 0.89271 -0.00000 -0.00011 0.00002 -0.00008 0.89263 D11 -1.17700 -0.00000 -0.00013 0.00005 -0.00008 -1.17708 D12 2.96616 0.00000 -0.00008 0.00005 -0.00002 2.96614 D13 -1.27467 -0.00000 -0.00011 -0.00003 -0.00013 -1.27480 D14 2.93880 -0.00000 -0.00013 0.00000 -0.00013 2.93868 D15 0.79878 -0.00000 -0.00008 0.00001 -0.00007 0.79871 D16 2.96647 -0.00000 -0.00013 -0.00002 -0.00016 2.96632 D17 0.89676 -0.00000 -0.00016 0.00001 -0.00015 0.89661 D18 -1.24326 0.00000 -0.00011 0.00001 -0.00009 -1.24336 D19 2.11037 -0.00001 0.00127 -0.00048 0.00079 2.11116 D20 -1.03494 0.00001 0.00238 0.00057 0.00295 -1.03199 D21 -2.05226 -0.00000 0.00136 -0.00044 0.00092 -2.05134 D22 1.08561 0.00002 0.00246 0.00061 0.00308 1.08869 D23 0.02430 -0.00000 0.00120 -0.00040 0.00080 0.02510 D24 -3.12101 0.00002 0.00230 0.00065 0.00296 -3.11805 D25 1.15662 0.00000 0.00033 -0.00025 0.00007 1.15670 D26 -3.01749 -0.00000 0.00036 -0.00026 0.00010 -3.01739 D27 -0.94494 0.00001 0.00036 -0.00016 0.00021 -0.94474 D28 3.02312 0.00001 -0.00013 0.00041 0.00028 3.02340 D29 0.93036 0.00001 0.00001 0.00038 0.00039 0.93075 D30 -1.14472 0.00000 0.00007 0.00032 0.00039 -1.14433 D31 -0.80228 0.00000 0.00039 -0.00006 0.00032 -0.80195 D32 1.30168 0.00000 0.00045 -0.00001 0.00045 1.30213 D33 -2.91521 0.00000 0.00047 0.00003 0.00050 -2.91470 D34 1.32020 0.00000 0.00033 -0.00006 0.00027 1.32047 D35 -2.85903 0.00000 0.00040 -0.00001 0.00040 -2.85864 D36 -0.79273 0.00000 0.00042 0.00003 0.00045 -0.79228 D37 -2.88618 -0.00000 0.00041 -0.00013 0.00028 -2.88590 D38 -0.78223 0.00000 0.00048 -0.00007 0.00041 -0.78182 D39 1.28407 0.00000 0.00050 -0.00004 0.00046 1.28454 D40 -1.07984 0.00000 -0.00013 0.00024 0.00011 -1.07972 D41 3.06585 -0.00000 -0.00019 0.00020 0.00001 3.06587 D42 1.03263 -0.00000 -0.00025 0.00027 0.00002 1.03265 D43 -3.07434 0.00000 0.00164 0.00025 0.00189 -3.07245 D44 0.05264 0.00001 0.00092 0.00049 0.00140 0.05404 D45 0.07109 -0.00002 0.00049 -0.00084 -0.00034 0.07075 D46 -3.08511 -0.00001 -0.00023 -0.00060 -0.00083 -3.08594 D47 -1.01543 0.00000 -0.00015 0.00020 0.00004 -1.01538 D48 1.23744 0.00001 -0.00014 0.00016 0.00002 1.23746 D49 -3.04239 0.00000 -0.00010 0.00016 0.00005 -3.04234 D50 2.30443 -0.00004 0.00031 -0.00077 -0.00046 2.30398 D51 0.48454 -0.00002 0.00032 -0.00069 -0.00037 0.48417 D52 -1.82748 -0.00002 0.00031 -0.00072 -0.00041 -1.82790 D53 0.81909 -0.00000 -0.00019 -0.00010 -0.00029 0.81880 D54 -1.41011 -0.00000 -0.00028 -0.00002 -0.00030 -1.41041 D55 2.79256 0.00000 -0.00013 -0.00007 -0.00020 2.79236 D56 -1.23483 -0.00001 -0.00028 -0.00016 -0.00044 -1.23527 D57 2.81916 -0.00001 -0.00037 -0.00009 -0.00045 2.81870 D58 0.73865 -0.00001 -0.00022 -0.00014 -0.00036 0.73828 D59 2.91214 -0.00000 -0.00032 -0.00013 -0.00045 2.91169 D60 0.68294 -0.00000 -0.00041 -0.00006 -0.00046 0.68248 D61 -1.39757 0.00000 -0.00026 -0.00011 -0.00037 -1.39794 D62 -3.11149 0.00001 0.00014 -0.00004 0.00010 -3.11139 D63 -0.98300 0.00001 0.00021 -0.00002 0.00019 -0.98281 D64 1.14182 0.00000 0.00021 -0.00009 0.00012 1.14194 D65 -2.43411 -0.00001 -0.01016 -0.00106 -0.01122 -2.44533 D66 1.80478 -0.00000 -0.01041 -0.00102 -0.01143 1.79335 D67 -0.30181 0.00000 -0.01008 -0.00095 -0.01103 -0.31284 D68 0.72203 -0.00002 -0.00945 -0.00129 -0.01074 0.71129 D69 -1.32227 -0.00001 -0.00969 -0.00125 -0.01094 -1.33321 D70 2.85433 -0.00001 -0.00936 -0.00119 -0.01055 2.84378 D71 0.87163 0.00001 -0.00018 0.00029 0.00011 0.87173 D72 2.95020 0.00000 -0.00018 0.00020 0.00002 2.95022 D73 -1.25832 0.00000 -0.00007 0.00018 0.00012 -1.25820 D74 3.08659 0.00001 -0.00009 0.00025 0.00016 3.08675 D75 -1.11802 0.00000 -0.00009 0.00016 0.00007 -1.11795 D76 0.95664 0.00000 0.00002 0.00015 0.00017 0.95681 D77 -1.09871 0.00000 -0.00028 0.00031 0.00003 -1.09868 D78 0.97987 0.00000 -0.00027 0.00022 -0.00006 0.97981 D79 3.05453 0.00000 -0.00016 0.00020 0.00004 3.05457 D80 2.23984 -0.00000 -0.00083 0.00028 -0.00055 2.23929 D81 -2.16673 0.00000 -0.00088 0.00031 -0.00057 -2.16731 D82 0.07848 0.00001 -0.00075 0.00028 -0.00046 0.07802 D83 -1.22505 0.00000 -0.00016 0.00028 0.00012 -1.22493 D84 -3.03486 -0.00001 -0.00027 0.00029 0.00001 -3.03485 D85 1.05227 -0.00001 -0.00030 0.00029 -0.00001 1.05226 D86 -3.08180 -0.00000 -0.00062 -0.00011 -0.00072 -3.08252 D87 1.14647 -0.00000 -0.00068 -0.00001 -0.00069 1.14578 D88 -0.94881 -0.00000 -0.00070 -0.00001 -0.00070 -0.94951 Item Value Threshold Converged? Maximum Force 0.000079 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.021050 0.010000 NO RMS Displacement 0.002576 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529366 0.000000 3 C 1.553413 2.488510 0.000000 4 N 1.442776 2.470168 2.488000 0.000000 5 O 2.421309 1.427633 2.856612 2.935796 0.000000 6 O 2.419974 1.399424 3.747678 2.847582 2.267845 7 C 2.573367 2.888688 1.541556 3.151734 2.440936 8 O 2.460382 2.970049 1.428293 3.725346 3.526557 9 C 2.458155 3.549363 3.542250 1.370016 4.222856 10 C 2.949345 2.399764 2.567680 3.626795 1.425232 11 P 3.962958 2.619293 5.102429 4.362173 2.888734 12 O 3.040244 3.591135 2.364459 2.928319 2.975892 13 C 3.802806 4.720532 4.768996 2.439117 5.097651 14 O 2.799651 3.939941 3.879637 2.278593 4.917093 15 C 3.831851 3.037882 3.322003 4.846702 2.454747 16 O 4.802455 3.657606 6.072664 5.255072 4.330515 17 O 4.340922 2.825076 5.091559 5.127228 2.924940 18 O 4.792633 3.576504 5.911475 4.813397 3.361364 19 O 4.632533 3.439453 4.503990 5.548030 2.727419 20 H 1.095126 2.158297 2.174595 2.035501 3.362642 21 H 2.157221 1.096020 2.715118 3.400488 2.074102 22 H 2.167974 3.433572 1.097404 2.630281 3.789256 23 H 2.108134 2.775831 2.811366 1.010129 2.723375 24 H 3.492077 3.811183 2.149178 4.164352 3.373103 25 H 2.629775 3.333555 1.957307 3.887479 4.178860 26 H 3.844789 3.281463 3.474455 4.231745 1.994098 27 H 3.882929 4.178861 3.222760 3.737411 3.266282 28 H 4.528076 5.616589 5.350092 3.255244 6.069851 29 H 4.315876 4.965652 5.494693 3.033016 5.371958 30 H 4.009588 4.840799 4.771046 2.568606 4.907190 31 H 4.636972 4.050069 3.816357 5.598029 3.373665 32 H 3.567097 2.885220 3.051309 4.809095 2.842063 33 H 5.567631 4.452789 6.890655 5.840894 4.985432 34 H 4.222048 2.719879 4.723528 5.021448 2.404804 35 H 5.321133 4.128226 5.132416 6.354492 3.619150 6 7 8 9 10 6 O 0.000000 7 C 4.190050 0.000000 8 O 4.260994 2.371557 0.000000 9 C 3.560470 4.430260 4.657194 0.000000 10 C 3.576125 1.544696 3.055430 4.989445 0.000000 11 P 1.640314 5.227058 5.457542 5.089175 4.182927 12 O 4.644408 1.427023 3.572769 4.103154 2.441788 13 C 4.553732 5.365816 6.018223 1.519656 5.896762 14 O 3.895379 5.068626 4.707510 1.225601 5.664939 15 C 4.192067 2.589847 3.112268 6.153897 1.533518 16 O 2.494098 6.494172 6.245578 5.670365 5.583590 17 O 2.572248 5.058862 5.093508 6.066708 3.805457 18 O 2.634164 5.775044 6.501047 5.513043 4.667276 19 O 4.209412 3.794558 4.357021 6.828780 2.379549 20 H 2.713828 3.501927 2.649316 2.466482 3.919890 21 H 2.047052 3.195310 2.624366 4.402393 2.626121 22 H 4.558537 2.144210 2.092723 3.405723 3.477642 23 H 3.182967 2.957640 4.163809 2.076813 3.347340 24 H 5.169890 1.100453 2.471177 5.376015 2.177624 25 H 4.449668 3.224471 0.970269 4.569232 3.927658 26 H 4.260508 2.160721 4.075627 5.594328 1.097425 27 H 5.185520 1.961195 4.297005 4.923207 2.573357 28 H 5.509233 6.061173 6.554049 2.139509 6.768084 29 H 4.483549 6.067037 6.683703 2.140499 6.368020 30 H 4.812392 5.060399 6.133529 2.197033 5.590887 31 H 5.257450 2.855248 3.522031 6.921687 2.151810 32 H 4.079686 2.832967 2.433059 6.010968 2.189529 33 H 3.191591 7.246664 7.155632 6.164894 6.294350 34 H 2.878266 4.431695 4.756440 6.122225 3.045597 35 H 4.858733 4.527776 4.738061 7.602739 3.231970 11 12 13 14 15 11 P 0.000000 12 O 5.725055 0.000000 13 C 5.877158 4.670542 0.000000 14 O 5.462593 4.985152 2.408381 0.000000 15 C 4.507502 3.802132 7.223905 6.628530 0.000000 16 O 1.612169 7.064821 6.508033 5.739824 5.732730 17 O 1.603207 5.874849 7.039734 6.380752 3.581363 18 O 1.477222 5.978603 5.947422 6.112187 5.227009 19 O 3.977099 4.808545 7.813147 7.335737 1.433789 20 H 4.302998 4.028518 3.971274 2.288883 4.566685 21 H 2.906401 4.221637 5.691267 4.573483 2.668200 22 H 6.017782 2.453873 4.524392 3.704502 4.319375 23 H 4.476563 2.382235 2.581965 3.178062 4.752986 24 H 6.136364 2.088682 6.323863 5.924941 2.700534 25 H 5.744692 4.279158 6.012503 4.368709 3.974493 26 H 4.637008 2.556349 6.278551 6.417395 2.127641 27 H 6.057634 0.969920 5.330311 5.876559 3.897436 28 H 6.890136 5.329666 1.092660 2.628260 8.075897 29 H 5.621274 5.443516 1.095736 2.833395 7.655933 30 H 6.032499 4.132730 1.094494 3.297996 7.027124 31 H 5.580036 4.015296 7.948947 7.423581 1.099321 32 H 4.559539 4.203603 7.243609 6.287785 1.094357 33 H 2.131778 7.702489 6.822042 6.283483 6.517045 34 H 2.204513 5.271924 7.072852 6.559656 2.760374 35 H 4.516106 5.648115 8.661305 8.011618 1.967395 16 17 18 19 20 16 O 0.000000 17 O 2.479232 0.000000 18 O 2.598090 2.650915 0.000000 19 O 5.210220 2.793183 4.563097 0.000000 20 H 4.785841 4.716565 5.303913 5.343672 0.000000 21 H 3.709292 2.569163 4.113183 3.073308 2.468081 22 H 6.936718 6.140986 6.752487 5.551146 2.563966 23 H 5.594349 5.235351 4.658044 5.395765 2.944953 24 H 7.378312 5.756354 6.731577 4.056192 4.284217 25 H 6.310568 5.482272 6.886669 5.123496 2.405978 26 H 6.161760 4.299791 4.803661 2.604438 4.879975 27 H 7.506472 6.130153 6.142435 4.780565 4.916326 28 H 7.420637 8.031563 7.015029 8.761269 4.540525 29 H 6.104811 6.954242 5.561398 8.068854 4.427438 30 H 6.892534 7.131548 5.926505 7.614192 4.441743 31 H 6.823289 4.610344 6.212168 2.090856 5.386702 32 H 5.545521 3.593605 5.539923 2.098320 4.074980 33 H 0.970810 3.147558 2.570761 5.890098 5.581788 34 H 3.394119 0.988934 2.956525 1.862229 4.783448 35 H 5.551808 3.104264 5.208212 0.969856 5.916854 21 22 23 24 25 21 H 0.000000 22 H 3.750172 0.000000 23 H 3.791687 2.969426 0.000000 24 H 3.884866 2.537965 4.002060 0.000000 25 H 2.947637 2.332049 4.517795 3.372441 0.000000 26 H 3.623164 4.237902 3.707871 2.629171 4.973521 27 H 4.788612 3.380392 3.034625 2.371205 5.088161 28 H 6.523096 4.910559 3.486686 6.933873 6.444091 29 H 5.950401 5.403304 3.166070 7.087597 6.664339 30 H 5.872984 4.523603 2.278178 6.000483 6.287840 31 H 3.697774 4.670568 5.429223 2.549030 4.437304 32 H 2.192123 4.069977 4.941307 2.905569 3.174226 33 H 4.615017 7.724316 6.105920 8.168316 7.234119 34 H 2.495273 5.793841 4.994623 5.057803 5.301759 35 H 3.549797 6.185438 6.280711 4.641835 5.445922 26 27 28 29 30 26 H 0.000000 27 H 2.268935 0.000000 28 H 7.178804 6.022217 0.000000 29 H 6.723875 6.042850 1.767460 0.000000 30 H 5.798602 4.653030 1.786452 1.776474 0.000000 31 H 2.409493 3.952024 8.752804 8.467540 7.667117 32 H 3.058419 4.513044 8.031526 7.688987 7.200881 33 H 6.765866 8.094300 7.740743 6.280496 7.191682 34 H 3.439916 5.423729 8.076203 7.102430 7.032187 35 H 3.500332 5.635128 9.591588 8.909191 8.514788 31 32 33 34 35 31 H 0.000000 32 H 1.773749 0.000000 33 H 7.597757 6.418809 0.000000 34 H 3.744375 2.996457 4.032579 0.000000 35 H 2.374988 2.317512 6.247248 2.328710 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305978 -0.001073 0.712533 2 6 0 0.202028 0.010139 0.458072 3 6 0 -1.783620 1.475646 0.777713 4 7 0 -2.024990 -0.763942 -0.278758 5 8 0 0.482392 0.681950 -0.770017 6 8 0 0.706896 -1.288707 0.329635 7 6 0 -1.312307 2.302170 -0.435183 8 8 0 -1.258602 2.136468 1.929969 9 6 0 -2.800214 -1.841113 0.061349 10 6 0 0.179475 2.074611 -0.765168 11 15 0 2.273627 -1.487273 -0.113711 12 8 0 -2.133272 1.883807 -1.524853 13 6 0 -3.412489 -2.589058 -1.111277 14 8 0 -2.976115 -2.189192 1.223243 15 6 0 1.154631 2.873489 0.108069 16 8 0 2.746815 -2.562571 0.990334 17 8 0 3.021014 -0.168358 0.407969 18 8 0 2.483044 -1.915292 -1.511970 19 8 0 2.475220 2.480846 -0.288953 20 1 0 -1.511873 -0.488025 1.671587 21 1 0 0.707025 0.521404 1.285626 22 1 0 -2.880962 1.487279 0.778452 23 1 0 -1.938046 -0.473546 -1.242331 24 1 0 -1.482668 3.364249 -0.202885 25 1 0 -1.596495 1.678028 2.715515 26 1 0 0.358363 2.383099 -1.803038 27 1 0 -1.850778 2.361914 -2.320061 28 1 0 -4.434501 -2.876202 -0.852541 29 1 0 -2.840373 -3.508069 -1.280807 30 1 0 -3.419139 -2.009867 -2.039938 31 1 0 0.996505 3.944558 -0.082494 32 1 0 0.986178 2.692823 1.174183 33 1 0 3.168317 -3.309857 0.536053 34 1 0 2.787537 0.656315 -0.085379 35 1 0 3.113128 2.932122 0.285541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899193 0.3124256 0.2112463 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.5141926301 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.66152946 A.U. after 9 cycles Convg = 0.5686D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000039479 RMS 0.000009107 Step number 39 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.06D-01 RLast= 2.77D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00019 0.00104 0.00258 0.00377 0.00515 Eigenvalues --- 0.00688 0.00810 0.00954 0.01174 0.01386 Eigenvalues --- 0.01559 0.01977 0.02730 0.03344 0.03561 Eigenvalues --- 0.03655 0.04297 0.04813 0.04969 0.05177 Eigenvalues --- 0.05184 0.05485 0.05656 0.05841 0.05978 Eigenvalues --- 0.06284 0.06576 0.06771 0.07001 0.07301 Eigenvalues --- 0.07470 0.07513 0.08228 0.08483 0.10312 Eigenvalues --- 0.10757 0.11382 0.11922 0.13509 0.14540 Eigenvalues --- 0.14665 0.15460 0.15735 0.15856 0.15988 Eigenvalues --- 0.16018 0.16056 0.16111 0.16280 0.16424 Eigenvalues --- 0.16700 0.17241 0.17666 0.19245 0.20755 Eigenvalues --- 0.21144 0.22137 0.22946 0.24058 0.25133 Eigenvalues --- 0.25335 0.25441 0.26123 0.26560 0.27125 Eigenvalues --- 0.28427 0.29550 0.32918 0.34146 0.34229 Eigenvalues --- 0.34298 0.34405 0.34468 0.34498 0.34611 Eigenvalues --- 0.34678 0.34779 0.35443 0.36530 0.38864 Eigenvalues --- 0.40580 0.41290 0.42279 0.42787 0.45162 Eigenvalues --- 0.47009 0.51257 0.51376 0.51536 0.53009 Eigenvalues --- 0.62118 0.63587 0.64727 0.76091 0.78315 Eigenvalues --- 0.91751 0.93277 1.01504 1.106841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.66300 -0.78449 0.14894 0.29661 -0.99612 DIIS coeff's: 0.73613 0.16273 -0.36368 0.02474 0.11151 DIIS coeff's: -0.06591 0.06385 0.07467 -0.06467 -0.03225 DIIS coeff's: 0.00280 0.02215 Cosine: 0.636 > 0.500 Length: 1.101 GDIIS step was calculated using 17 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00120041 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89008 0.00000 0.00001 -0.00001 0.00000 2.89008 R2 2.93552 0.00000 0.00001 -0.00004 -0.00003 2.93549 R3 2.72645 0.00000 -0.00002 -0.00001 -0.00003 2.72642 R4 2.06949 -0.00000 0.00001 0.00000 0.00001 2.06949 R5 2.69783 -0.00003 0.00019 -0.00011 0.00008 2.69791 R6 2.64453 0.00003 -0.00012 0.00005 -0.00007 2.64445 R7 2.07118 0.00000 0.00000 -0.00001 -0.00001 2.07117 R8 2.91312 0.00000 0.00001 -0.00003 -0.00002 2.91310 R9 2.69908 0.00001 0.00004 -0.00001 0.00003 2.69912 R10 2.07379 0.00000 -0.00001 0.00000 -0.00000 2.07379 R11 2.58895 -0.00001 0.00007 -0.00001 0.00006 2.58901 R12 1.90887 0.00000 -0.00001 0.00001 -0.00000 1.90887 R13 2.69330 0.00003 -0.00008 0.00009 0.00000 2.69330 R14 3.09974 -0.00004 -0.00007 -0.00008 -0.00015 3.09959 R15 2.91905 -0.00001 0.00001 0.00000 0.00002 2.91907 R16 2.69668 -0.00000 -0.00005 -0.00001 -0.00006 2.69662 R17 2.07955 0.00000 0.00001 0.00000 0.00001 2.07957 R18 1.83354 -0.00000 0.00000 -0.00000 0.00000 1.83354 R19 2.87173 0.00000 -0.00004 0.00000 -0.00004 2.87170 R20 2.31605 0.00001 -0.00003 0.00001 -0.00002 2.31603 R21 2.89793 -0.00000 0.00002 -0.00004 -0.00002 2.89791 R22 2.07383 -0.00000 0.00001 -0.00001 0.00000 2.07383 R23 3.04656 -0.00001 -0.00002 -0.00006 -0.00008 3.04648 R24 3.02962 -0.00003 0.00017 -0.00002 0.00014 3.02977 R25 2.79154 -0.00000 0.00002 -0.00001 0.00001 2.79155 R26 1.83288 -0.00000 -0.00001 -0.00000 -0.00001 1.83288 R27 2.06483 0.00000 0.00002 -0.00000 0.00001 2.06484 R28 2.07064 -0.00000 -0.00000 -0.00001 -0.00001 2.07063 R29 2.06829 0.00000 -0.00000 0.00001 0.00001 2.06830 R30 2.70947 -0.00002 0.00009 -0.00007 0.00002 2.70949 R31 2.07742 0.00001 -0.00003 0.00002 -0.00001 2.07741 R32 2.06803 -0.00000 0.00001 -0.00000 0.00001 2.06804 R33 1.83456 -0.00001 0.00002 -0.00003 -0.00001 1.83455 R34 1.86881 -0.00002 0.00003 -0.00002 0.00000 1.86882 R35 1.83276 -0.00000 0.00000 -0.00000 0.00000 1.83276 A1 1.87884 -0.00000 0.00002 -0.00002 0.00001 1.87885 A2 1.96162 0.00000 0.00001 -0.00002 -0.00001 1.96161 A3 1.91172 0.00000 -0.00006 0.00003 -0.00003 1.91168 A4 1.95869 0.00000 0.00010 -0.00000 0.00010 1.95879 A5 1.90514 0.00000 -0.00007 0.00004 -0.00003 1.90511 A6 1.84720 -0.00001 -0.00001 -0.00002 -0.00004 1.84716 A7 1.91794 0.00001 -0.00008 0.00001 -0.00007 1.91788 A8 1.94357 -0.00001 0.00003 -0.00005 -0.00002 1.94355 A9 1.90934 -0.00000 0.00002 0.00002 0.00004 1.90938 A10 1.86184 -0.00000 0.00000 -0.00010 -0.00010 1.86175 A11 1.91720 0.00000 -0.00002 0.00005 0.00003 1.91723 A12 1.91348 0.00000 0.00004 0.00007 0.00011 1.91360 A13 1.96348 0.00000 0.00008 -0.00001 0.00007 1.96355 A14 1.93976 0.00000 -0.00004 -0.00001 -0.00004 1.93972 A15 1.89396 -0.00000 -0.00005 0.00003 -0.00001 1.89394 A16 1.84865 -0.00000 -0.00003 -0.00000 -0.00004 1.84861 A17 1.87608 0.00000 0.00000 0.00000 0.00001 1.87609 A18 1.94133 -0.00000 0.00004 -0.00001 0.00003 1.94136 A19 2.12605 0.00001 0.00002 0.00003 0.00003 2.12608 A20 2.04936 -0.00000 0.00006 0.00001 0.00006 2.04942 A21 2.10778 -0.00001 -0.00004 -0.00004 -0.00009 2.10769 A22 1.99891 -0.00001 0.00002 -0.00001 0.00001 1.99892 A23 2.07344 0.00002 0.00014 0.00004 0.00018 2.07362 A24 1.96531 0.00000 0.00003 0.00001 0.00004 1.96535 A25 1.84182 -0.00000 0.00007 -0.00007 -0.00000 1.84182 A26 1.87973 -0.00000 -0.00007 0.00002 -0.00004 1.87969 A27 1.92760 0.00000 0.00001 -0.00000 0.00001 1.92761 A28 1.91429 -0.00000 -0.00008 0.00004 -0.00003 1.91426 A29 1.93379 -0.00000 0.00003 -0.00001 0.00003 1.93382 A30 1.88234 0.00001 0.00001 -0.00000 0.00001 1.88235 A31 2.00799 -0.00002 -0.00004 -0.00007 -0.00011 2.00788 A32 2.14107 0.00001 0.00001 -0.00006 -0.00005 2.14102 A33 2.13403 0.00002 0.00003 0.00013 0.00017 2.13419 A34 1.92830 -0.00000 0.00007 -0.00001 0.00006 1.92836 A35 1.95608 -0.00001 -0.00005 -0.00006 -0.00011 1.95598 A36 1.80988 0.00000 0.00003 -0.00004 -0.00001 1.80987 A37 1.99953 0.00002 0.00002 0.00007 0.00010 1.99963 A38 1.89446 -0.00000 -0.00010 0.00006 -0.00004 1.89442 A39 1.86339 -0.00001 0.00001 -0.00003 -0.00002 1.86337 A40 1.74771 0.00001 0.00008 0.00002 0.00010 1.74781 A41 1.83147 0.00001 -0.00003 0.00010 0.00007 1.83154 A42 2.01121 -0.00001 -0.00010 -0.00004 -0.00014 2.01107 A43 1.76099 -0.00001 -0.00004 -0.00004 -0.00008 1.76091 A44 1.99692 0.00001 0.00003 0.00000 0.00003 1.99695 A45 2.07177 -0.00000 0.00007 -0.00003 0.00004 2.07181 A46 1.89017 -0.00001 0.00002 -0.00006 -0.00004 1.89014 A47 1.90020 0.00000 0.00002 0.00003 0.00005 1.90025 A48 1.89845 0.00001 -0.00005 0.00013 0.00008 1.89853 A49 1.97873 -0.00002 -0.00001 -0.00026 -0.00026 1.97847 A50 1.88031 0.00000 -0.00000 0.00018 0.00018 1.88049 A51 1.91166 0.00000 -0.00001 -0.00004 -0.00005 1.91161 A52 1.89203 0.00000 0.00004 -0.00001 0.00003 1.89205 A53 1.86017 0.00000 -0.00001 -0.00003 -0.00004 1.86013 A54 1.89376 0.00000 0.00007 0.00000 0.00007 1.89384 A55 1.95072 -0.00000 -0.00005 0.00002 -0.00002 1.95070 A56 1.92975 0.00000 -0.00003 0.00005 0.00002 1.92977 A57 1.94585 0.00000 -0.00002 -0.00001 -0.00003 1.94582 A58 1.88344 -0.00000 0.00004 -0.00004 0.00000 1.88345 A59 1.89695 0.00001 -0.00000 0.00008 0.00008 1.89702 A60 1.99724 -0.00001 -0.00020 0.00009 -0.00012 1.99713 A61 1.89058 0.00001 -0.00003 0.00005 0.00002 1.89059 D1 -1.03948 -0.00001 -0.00000 -0.00008 -0.00008 -1.03956 D2 -3.09860 -0.00000 0.00002 0.00007 0.00009 -3.09851 D3 1.06671 0.00000 -0.00007 -0.00000 -0.00007 1.06664 D4 1.12618 -0.00000 0.00015 -0.00011 0.00004 1.12622 D5 -0.93294 0.00000 0.00018 0.00004 0.00022 -0.93273 D6 -3.05082 0.00000 0.00009 -0.00003 0.00006 -3.05077 D7 -3.10895 -0.00001 0.00010 -0.00014 -0.00003 -3.10898 D8 1.11512 -0.00000 0.00013 0.00001 0.00014 1.11526 D9 -1.00277 -0.00000 0.00004 -0.00006 -0.00002 -1.00278 D10 0.89263 -0.00000 -0.00008 0.00006 -0.00003 0.89260 D11 -1.17708 -0.00000 -0.00007 0.00008 0.00001 -1.17707 D12 2.96614 -0.00000 -0.00006 0.00007 0.00001 2.96615 D13 -1.27480 -0.00001 -0.00018 0.00010 -0.00009 -1.27489 D14 2.93868 -0.00000 -0.00017 0.00012 -0.00005 2.93863 D15 0.79871 -0.00000 -0.00016 0.00011 -0.00005 0.79866 D16 2.96632 -0.00000 -0.00018 0.00010 -0.00008 2.96624 D17 0.89661 -0.00000 -0.00017 0.00012 -0.00005 0.89657 D18 -1.24336 -0.00000 -0.00016 0.00012 -0.00004 -1.24340 D19 2.11116 -0.00001 -0.00207 -0.00023 -0.00231 2.10885 D20 -1.03199 0.00001 0.00112 0.00091 0.00203 -1.02996 D21 -2.05134 -0.00001 -0.00195 -0.00028 -0.00223 -2.05358 D22 1.08869 0.00001 0.00124 0.00086 0.00210 1.09080 D23 0.02510 -0.00001 -0.00199 -0.00024 -0.00224 0.02286 D24 -3.11805 0.00001 0.00120 0.00090 0.00210 -3.11595 D25 1.15670 0.00000 0.00004 0.00001 0.00005 1.15675 D26 -3.01739 -0.00001 0.00004 -0.00010 -0.00007 -3.01745 D27 -0.94474 -0.00000 0.00007 -0.00005 0.00002 -0.94471 D28 3.02340 0.00001 0.00001 0.00035 0.00036 3.02375 D29 0.93075 0.00001 0.00008 0.00043 0.00051 0.93126 D30 -1.14433 0.00000 0.00008 0.00039 0.00047 -1.14385 D31 -0.80195 -0.00000 0.00026 -0.00003 0.00023 -0.80172 D32 1.30213 -0.00000 0.00034 -0.00007 0.00027 1.30240 D33 -2.91470 -0.00000 0.00038 -0.00010 0.00028 -2.91443 D34 1.32047 -0.00000 0.00025 -0.00005 0.00019 1.32066 D35 -2.85864 0.00000 0.00033 -0.00010 0.00023 -2.85841 D36 -0.79228 0.00000 0.00036 -0.00013 0.00024 -0.79205 D37 -2.88590 -0.00000 0.00027 -0.00006 0.00021 -2.88569 D38 -0.78182 -0.00000 0.00035 -0.00011 0.00024 -0.78158 D39 1.28454 -0.00000 0.00039 -0.00014 0.00025 1.28479 D40 -1.07972 -0.00000 0.00035 0.00001 0.00036 -1.07936 D41 3.06587 -0.00000 0.00029 0.00004 0.00033 3.06620 D42 1.03265 -0.00000 0.00029 0.00004 0.00033 1.03298 D43 -3.07245 -0.00000 0.00108 0.00040 0.00148 -3.07098 D44 0.05404 0.00000 0.00170 0.00047 0.00217 0.05621 D45 0.07075 -0.00002 -0.00222 -0.00078 -0.00300 0.06774 D46 -3.08594 -0.00001 -0.00160 -0.00071 -0.00231 -3.08825 D47 -1.01538 -0.00000 0.00007 0.00005 0.00012 -1.01527 D48 1.23746 0.00001 0.00012 0.00009 0.00021 1.23767 D49 -3.04234 0.00000 0.00013 0.00001 0.00014 -3.04220 D50 2.30398 -0.00003 -0.00016 -0.00068 -0.00084 2.30314 D51 0.48417 -0.00003 -0.00013 -0.00067 -0.00080 0.48336 D52 -1.82790 -0.00003 -0.00012 -0.00068 -0.00080 -1.82870 D53 0.81880 -0.00000 -0.00024 -0.00003 -0.00027 0.81853 D54 -1.41041 0.00000 -0.00026 -0.00000 -0.00026 -1.41067 D55 2.79236 -0.00000 -0.00022 -0.00006 -0.00027 2.79208 D56 -1.23527 -0.00000 -0.00035 0.00005 -0.00030 -1.23557 D57 2.81870 0.00000 -0.00037 0.00008 -0.00029 2.81841 D58 0.73828 -0.00000 -0.00033 0.00003 -0.00030 0.73798 D59 2.91169 -0.00000 -0.00035 0.00003 -0.00032 2.91137 D60 0.68248 0.00000 -0.00037 0.00006 -0.00031 0.68217 D61 -1.39794 -0.00000 -0.00033 0.00001 -0.00032 -1.39826 D62 -3.11139 0.00000 -0.00012 -0.00008 -0.00020 -3.11159 D63 -0.98281 0.00001 -0.00003 -0.00012 -0.00014 -0.98295 D64 1.14194 0.00000 -0.00009 -0.00007 -0.00016 1.14178 D65 -2.44533 0.00001 0.00123 -0.00065 0.00058 -2.44475 D66 1.79335 -0.00001 0.00124 -0.00095 0.00030 1.79365 D67 -0.31284 -0.00000 0.00123 -0.00085 0.00038 -0.31246 D68 0.71129 0.00000 0.00061 -0.00071 -0.00011 0.71118 D69 -1.33321 -0.00001 0.00062 -0.00102 -0.00039 -1.33361 D70 2.84378 -0.00001 0.00061 -0.00092 -0.00031 2.84347 D71 0.87173 -0.00000 0.00002 0.00026 0.00028 0.87201 D72 2.95022 0.00000 0.00001 0.00030 0.00031 2.95054 D73 -1.25820 -0.00000 0.00008 0.00027 0.00035 -1.25785 D74 3.08675 -0.00000 0.00010 0.00025 0.00035 3.08710 D75 -1.11795 0.00000 0.00010 0.00030 0.00039 -1.11756 D76 0.95681 -0.00000 0.00016 0.00027 0.00043 0.95724 D77 -1.09868 0.00000 -0.00000 0.00035 0.00035 -1.09833 D78 0.97981 0.00001 -0.00001 0.00040 0.00039 0.98020 D79 3.05457 0.00000 0.00006 0.00037 0.00043 3.05500 D80 2.23929 -0.00000 0.00020 0.00017 0.00037 2.23966 D81 -2.16731 0.00001 0.00018 0.00027 0.00045 -2.16686 D82 0.07802 0.00000 0.00025 0.00020 0.00046 0.07847 D83 -1.22493 -0.00000 -0.00009 0.00025 0.00017 -1.22477 D84 -3.03485 -0.00001 -0.00015 0.00022 0.00007 -3.03478 D85 1.05226 -0.00001 -0.00020 0.00026 0.00007 1.05233 D86 -3.08252 0.00000 -0.00027 -0.00008 -0.00034 -3.08287 D87 1.14578 -0.00000 -0.00033 -0.00009 -0.00042 1.14536 D88 -0.94951 -0.00000 -0.00035 -0.00007 -0.00042 -0.94993 Item Value Threshold Converged? Maximum Force 0.000039 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.005768 0.010000 YES RMS Displacement 0.001200 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5534 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4428 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4276 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3994 -DE/DX = 0.0 ! ! R7 R(2,21) 1.096 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5416 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4283 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,9) 1.37 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0101 -DE/DX = 0.0 ! ! R13 R(5,10) 1.4252 -DE/DX = 0.0 ! ! R14 R(6,11) 1.6403 -DE/DX = 0.0 ! ! R15 R(7,10) 1.5447 -DE/DX = 0.0 ! ! R16 R(7,12) 1.427 -DE/DX = 0.0 ! ! R17 R(7,24) 1.1005 -DE/DX = 0.0 ! ! R18 R(8,25) 0.9703 -DE/DX = 0.0 ! ! R19 R(9,13) 1.5197 -DE/DX = 0.0 ! ! R20 R(9,14) 1.2256 -DE/DX = 0.0 ! ! R21 R(10,15) 1.5335 -DE/DX = 0.0 ! ! R22 R(10,26) 1.0974 -DE/DX = 0.0 ! ! R23 R(11,16) 1.6122 -DE/DX = 0.0 ! ! R24 R(11,17) 1.6032 -DE/DX = 0.0 ! ! R25 R(11,18) 1.4772 -DE/DX = 0.0 ! ! R26 R(12,27) 0.9699 -DE/DX = 0.0 ! ! R27 R(13,28) 1.0927 -DE/DX = 0.0 ! ! R28 R(13,29) 1.0957 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0945 -DE/DX = 0.0 ! ! R30 R(15,19) 1.4338 -DE/DX = 0.0 ! ! R31 R(15,31) 1.0993 -DE/DX = 0.0 ! ! R32 R(15,32) 1.0944 -DE/DX = 0.0 ! ! R33 R(16,33) 0.9708 -DE/DX = 0.0 ! ! R34 R(17,34) 0.9889 -DE/DX = 0.0 ! ! R35 R(19,35) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.3927 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.5333 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.2248 -DE/DX = 0.0 ! ! A5 A(3,1,20) 109.1563 -DE/DX = 0.0 ! ! A6 A(4,1,20) 105.8366 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.8902 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.3581 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.397 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6758 -DE/DX = 0.0 ! ! A11 A(5,2,21) 109.8477 -DE/DX = 0.0 ! ! A12 A(6,2,21) 109.6346 -DE/DX = 0.0 ! ! A13 A(1,3,7) 112.4991 -DE/DX = 0.0 ! ! A14 A(1,3,8) 111.1401 -DE/DX = 0.0 ! ! A15 A(1,3,22) 108.5158 -DE/DX = 0.0 ! ! A16 A(7,3,8) 105.9198 -DE/DX = 0.0 ! ! A17 A(7,3,22) 107.4917 -DE/DX = 0.0 ! ! A18 A(8,3,22) 111.2302 -DE/DX = 0.0 ! ! A19 A(1,4,9) 121.8135 -DE/DX = 0.0 ! ! A20 A(1,4,23) 117.4196 -DE/DX = 0.0 ! ! A21 A(9,4,23) 120.7668 -DE/DX = 0.0 ! ! A22 A(2,5,10) 114.5292 -DE/DX = 0.0 ! ! A23 A(2,6,11) 118.7994 -DE/DX = 0.0 ! ! A24 A(3,7,10) 112.604 -DE/DX = 0.0 ! ! A25 A(3,7,12) 105.5286 -DE/DX = 0.0 ! ! A26 A(3,7,24) 107.7008 -DE/DX = 0.0 ! ! A27 A(10,7,12) 110.4433 -DE/DX = 0.0 ! ! A28 A(10,7,24) 109.6809 -DE/DX = 0.0 ! ! A29 A(12,7,24) 110.7981 -DE/DX = 0.0 ! ! A30 A(3,8,25) 107.8504 -DE/DX = 0.0 ! ! A31 A(4,9,13) 115.0494 -DE/DX = 0.0 ! ! A32 A(4,9,14) 122.674 -DE/DX = 0.0 ! ! A33 A(13,9,14) 122.2707 -DE/DX = 0.0 ! ! A34 A(5,10,7) 110.4833 -DE/DX = 0.0 ! ! A35 A(5,10,15) 112.0753 -DE/DX = 0.0 ! ! A36 A(5,10,26) 103.6987 -DE/DX = 0.0 ! ! A37 A(7,10,15) 114.5649 -DE/DX = 0.0 ! ! A38 A(7,10,26) 108.5446 -DE/DX = 0.0 ! ! A39 A(15,10,26) 106.7645 -DE/DX = 0.0 ! ! A40 A(6,11,16) 100.1364 -DE/DX = 0.0 ! ! A41 A(6,11,17) 104.9356 -DE/DX = 0.0 ! ! A42 A(6,11,18) 115.2338 -DE/DX = 0.0 ! ! A43 A(16,11,17) 100.8971 -DE/DX = 0.0 ! ! A44 A(16,11,18) 114.4153 -DE/DX = 0.0 ! ! A45 A(17,11,18) 118.7038 -DE/DX = 0.0 ! ! A46 A(7,12,27) 108.299 -DE/DX = 0.0 ! ! A47 A(9,13,28) 108.8732 -DE/DX = 0.0 ! ! A48 A(9,13,29) 108.7729 -DE/DX = 0.0 ! ! A49 A(9,13,30) 113.3731 -DE/DX = 0.0 ! ! A50 A(28,13,29) 107.734 -DE/DX = 0.0 ! ! A51 A(28,13,30) 109.53 -DE/DX = 0.0 ! ! A52 A(29,13,30) 108.4051 -DE/DX = 0.0 ! ! A53 A(10,15,19) 106.5798 -DE/DX = 0.0 ! ! A54 A(10,15,31) 108.5046 -DE/DX = 0.0 ! ! A55 A(10,15,32) 111.7683 -DE/DX = 0.0 ! ! A56 A(19,15,31) 110.5665 -DE/DX = 0.0 ! ! A57 A(19,15,32) 111.4891 -DE/DX = 0.0 ! ! A58 A(31,15,32) 107.9133 -DE/DX = 0.0 ! ! A59 A(11,16,33) 108.687 -DE/DX = 0.0 ! ! A60 A(11,17,34) 114.4335 -DE/DX = 0.0 ! ! A61 A(15,19,35) 108.3221 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -59.5577 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.5366 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) 61.1178 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.5251 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -53.4537 -DE/DX = 0.0 ! ! D6 D(4,1,2,21) -174.7993 -DE/DX = 0.0 ! ! D7 D(20,1,2,5) -178.1297 -DE/DX = 0.0 ! ! D8 D(20,1,2,6) 63.8914 -DE/DX = 0.0 ! ! D9 D(20,1,2,21) -57.4542 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) 51.1437 -DE/DX = 0.0 ! ! D11 D(2,1,3,8) -67.4417 -DE/DX = 0.0 ! ! D12 D(2,1,3,22) 169.9471 -DE/DX = 0.0 ! ! D13 D(4,1,3,7) -73.0408 -DE/DX = 0.0 ! ! D14 D(4,1,3,8) 168.3738 -DE/DX = 0.0 ! ! D15 D(4,1,3,22) 45.7626 -DE/DX = 0.0 ! ! D16 D(20,1,3,7) 169.9575 -DE/DX = 0.0 ! ! D17 D(20,1,3,8) 51.3721 -DE/DX = 0.0 ! ! D18 D(20,1,3,22) -71.2391 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) 120.9604 -DE/DX = 0.0 ! ! D20 D(2,1,4,23) -59.1288 -DE/DX = 0.0 ! ! D21 D(3,1,4,9) -117.5333 -DE/DX = 0.0 ! ! D22 D(3,1,4,23) 62.3775 -DE/DX = 0.0 ! ! D23 D(20,1,4,9) 1.4379 -DE/DX = 0.0 ! ! D24 D(20,1,4,23) -178.6512 -DE/DX = 0.0 ! ! D25 D(1,2,5,10) 66.2738 -DE/DX = 0.0 ! ! D26 D(6,2,5,10) -172.8835 -DE/DX = 0.0 ! ! D27 D(21,2,5,10) -54.1293 -DE/DX = 0.0 ! ! D28 D(1,2,6,11) 173.2279 -DE/DX = 0.0 ! ! D29 D(5,2,6,11) 53.3281 -DE/DX = 0.0 ! ! D30 D(21,2,6,11) -65.5651 -DE/DX = 0.0 ! ! D31 D(1,3,7,10) -45.9486 -DE/DX = 0.0 ! ! D32 D(1,3,7,12) 74.6063 -DE/DX = 0.0 ! ! D33 D(1,3,7,24) -167.0002 -DE/DX = 0.0 ! ! D34 D(8,3,7,10) 75.6572 -DE/DX = 0.0 ! ! D35 D(8,3,7,12) -163.788 -DE/DX = 0.0 ! ! D36 D(8,3,7,24) -45.3945 -DE/DX = 0.0 ! ! D37 D(22,3,7,10) -165.3499 -DE/DX = 0.0 ! ! D38 D(22,3,7,12) -44.795 -DE/DX = 0.0 ! ! D39 D(22,3,7,24) 73.5985 -DE/DX = 0.0 ! ! D40 D(1,3,8,25) -61.8637 -DE/DX = 0.0 ! ! D41 D(7,3,8,25) 175.6612 -DE/DX = 0.0 ! ! D42 D(22,3,8,25) 59.1662 -DE/DX = 0.0 ! ! D43 D(1,4,9,13) -176.0387 -DE/DX = 0.0 ! ! D44 D(1,4,9,14) 3.0965 -DE/DX = 0.0 ! ! D45 D(23,4,9,13) 4.0534 -DE/DX = 0.0 ! ! D46 D(23,4,9,14) -176.8114 -DE/DX = 0.0 ! ! D47 D(2,5,10,7) -58.1772 -DE/DX = 0.0 ! ! D48 D(2,5,10,15) 70.9013 -DE/DX = 0.0 ! ! D49 D(2,5,10,26) -174.3131 -DE/DX = 0.0 ! ! D50 D(2,6,11,16) 132.0081 -DE/DX = 0.0 ! ! D51 D(2,6,11,17) 27.7407 -DE/DX = 0.0 ! ! D52 D(2,6,11,18) -104.7309 -DE/DX = 0.0 ! ! D53 D(3,7,10,5) 46.9139 -DE/DX = 0.0 ! ! D54 D(3,7,10,15) -80.8105 -DE/DX = 0.0 ! ! D55 D(3,7,10,26) 159.9902 -DE/DX = 0.0 ! ! D56 D(12,7,10,5) -70.7757 -DE/DX = 0.0 ! ! D57 D(12,7,10,15) 161.4999 -DE/DX = 0.0 ! ! D58 D(12,7,10,26) 42.3006 -DE/DX = 0.0 ! ! D59 D(24,7,10,5) 166.8275 -DE/DX = 0.0 ! ! D60 D(24,7,10,15) 39.1031 -DE/DX = 0.0 ! ! D61 D(24,7,10,26) -80.0962 -DE/DX = 0.0 ! ! D62 D(3,7,12,27) -178.2695 -DE/DX = 0.0 ! ! D63 D(10,7,12,27) -56.3107 -DE/DX = 0.0 ! ! D64 D(24,7,12,27) 65.4286 -DE/DX = 0.0 ! ! D65 D(4,9,13,28) -140.1071 -DE/DX = 0.0 ! ! D66 D(4,9,13,29) 102.7515 -DE/DX = 0.0 ! ! D67 D(4,9,13,30) -17.9245 -DE/DX = 0.0 ! ! D68 D(14,9,13,28) 40.7539 -DE/DX = 0.0 ! ! D69 D(14,9,13,29) -76.3875 -DE/DX = 0.0 ! ! D70 D(14,9,13,30) 162.9365 -DE/DX = 0.0 ! ! D71 D(5,10,15,19) 49.9466 -DE/DX = 0.0 ! ! D72 D(5,10,15,31) 169.0353 -DE/DX = 0.0 ! ! D73 D(5,10,15,32) -72.0897 -DE/DX = 0.0 ! ! D74 D(7,10,15,19) 176.8575 -DE/DX = 0.0 ! ! D75 D(7,10,15,31) -64.0537 -DE/DX = 0.0 ! ! D76 D(7,10,15,32) 54.8213 -DE/DX = 0.0 ! ! D77 D(26,10,15,19) -62.9497 -DE/DX = 0.0 ! ! D78 D(26,10,15,31) 56.1391 -DE/DX = 0.0 ! ! D79 D(26,10,15,32) 175.0141 -DE/DX = 0.0 ! ! D80 D(6,11,16,33) 128.3021 -DE/DX = 0.0 ! ! D81 D(17,11,16,33) -124.1774 -DE/DX = 0.0 ! ! D82 D(18,11,16,33) 4.47 -DE/DX = 0.0 ! ! D83 D(6,11,17,34) -70.1836 -DE/DX = 0.0 ! ! D84 D(16,11,17,34) -173.8839 -DE/DX = 0.0 ! ! D85 D(18,11,17,34) 60.29 -DE/DX = 0.0 ! ! D86 D(10,15,19,35) -176.6156 -DE/DX = 0.0 ! ! D87 D(31,15,19,35) 65.6481 -DE/DX = 0.0 ! ! D88 D(32,15,19,35) -54.4031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529366 0.000000 3 C 1.553413 2.488510 0.000000 4 N 1.442776 2.470168 2.488000 0.000000 5 O 2.421309 1.427633 2.856612 2.935796 0.000000 6 O 2.419974 1.399424 3.747678 2.847582 2.267845 7 C 2.573367 2.888688 1.541556 3.151734 2.440936 8 O 2.460382 2.970049 1.428293 3.725346 3.526557 9 C 2.458155 3.549363 3.542250 1.370016 4.222856 10 C 2.949345 2.399764 2.567680 3.626795 1.425232 11 P 3.962958 2.619293 5.102429 4.362173 2.888734 12 O 3.040244 3.591135 2.364459 2.928319 2.975892 13 C 3.802806 4.720532 4.768996 2.439117 5.097651 14 O 2.799651 3.939941 3.879637 2.278593 4.917093 15 C 3.831851 3.037882 3.322003 4.846702 2.454747 16 O 4.802455 3.657606 6.072664 5.255072 4.330515 17 O 4.340922 2.825076 5.091559 5.127228 2.924940 18 O 4.792633 3.576504 5.911475 4.813397 3.361364 19 O 4.632533 3.439453 4.503990 5.548030 2.727419 20 H 1.095126 2.158297 2.174595 2.035501 3.362642 21 H 2.157221 1.096020 2.715118 3.400488 2.074102 22 H 2.167974 3.433572 1.097404 2.630281 3.789256 23 H 2.108134 2.775831 2.811366 1.010129 2.723375 24 H 3.492077 3.811183 2.149178 4.164352 3.373103 25 H 2.629775 3.333555 1.957307 3.887479 4.178860 26 H 3.844789 3.281463 3.474455 4.231745 1.994098 27 H 3.882929 4.178861 3.222760 3.737411 3.266282 28 H 4.528076 5.616589 5.350092 3.255244 6.069851 29 H 4.315876 4.965652 5.494693 3.033016 5.371958 30 H 4.009588 4.840799 4.771046 2.568606 4.907190 31 H 4.636972 4.050069 3.816357 5.598029 3.373665 32 H 3.567097 2.885220 3.051309 4.809095 2.842063 33 H 5.567631 4.452789 6.890655 5.840894 4.985432 34 H 4.222048 2.719879 4.723528 5.021448 2.404804 35 H 5.321133 4.128226 5.132416 6.354492 3.619150 6 7 8 9 10 6 O 0.000000 7 C 4.190050 0.000000 8 O 4.260994 2.371557 0.000000 9 C 3.560470 4.430260 4.657194 0.000000 10 C 3.576125 1.544696 3.055430 4.989445 0.000000 11 P 1.640314 5.227058 5.457542 5.089175 4.182927 12 O 4.644408 1.427023 3.572769 4.103154 2.441788 13 C 4.553732 5.365816 6.018223 1.519656 5.896762 14 O 3.895379 5.068626 4.707510 1.225601 5.664939 15 C 4.192067 2.589847 3.112268 6.153897 1.533518 16 O 2.494098 6.494172 6.245578 5.670365 5.583590 17 O 2.572248 5.058862 5.093508 6.066708 3.805457 18 O 2.634164 5.775044 6.501047 5.513043 4.667276 19 O 4.209412 3.794558 4.357021 6.828780 2.379549 20 H 2.713828 3.501927 2.649316 2.466482 3.919890 21 H 2.047052 3.195310 2.624366 4.402393 2.626121 22 H 4.558537 2.144210 2.092723 3.405723 3.477642 23 H 3.182967 2.957640 4.163809 2.076813 3.347340 24 H 5.169890 1.100453 2.471177 5.376015 2.177624 25 H 4.449668 3.224471 0.970269 4.569232 3.927658 26 H 4.260508 2.160721 4.075627 5.594328 1.097425 27 H 5.185520 1.961195 4.297005 4.923207 2.573357 28 H 5.509233 6.061173 6.554049 2.139509 6.768084 29 H 4.483549 6.067037 6.683703 2.140499 6.368020 30 H 4.812392 5.060399 6.133529 2.197033 5.590887 31 H 5.257450 2.855248 3.522031 6.921687 2.151810 32 H 4.079686 2.832967 2.433059 6.010968 2.189529 33 H 3.191591 7.246664 7.155632 6.164894 6.294350 34 H 2.878266 4.431695 4.756440 6.122225 3.045597 35 H 4.858733 4.527776 4.738061 7.602739 3.231970 11 12 13 14 15 11 P 0.000000 12 O 5.725055 0.000000 13 C 5.877158 4.670542 0.000000 14 O 5.462593 4.985152 2.408381 0.000000 15 C 4.507502 3.802132 7.223905 6.628530 0.000000 16 O 1.612169 7.064821 6.508033 5.739824 5.732730 17 O 1.603207 5.874849 7.039734 6.380752 3.581363 18 O 1.477222 5.978603 5.947422 6.112187 5.227009 19 O 3.977099 4.808545 7.813147 7.335737 1.433789 20 H 4.302998 4.028518 3.971274 2.288883 4.566685 21 H 2.906401 4.221637 5.691267 4.573483 2.668200 22 H 6.017782 2.453873 4.524392 3.704502 4.319375 23 H 4.476563 2.382235 2.581965 3.178062 4.752986 24 H 6.136364 2.088682 6.323863 5.924941 2.700534 25 H 5.744692 4.279158 6.012503 4.368709 3.974493 26 H 4.637008 2.556349 6.278551 6.417395 2.127641 27 H 6.057634 0.969920 5.330311 5.876559 3.897436 28 H 6.890136 5.329666 1.092660 2.628260 8.075897 29 H 5.621274 5.443516 1.095736 2.833395 7.655933 30 H 6.032499 4.132730 1.094494 3.297996 7.027124 31 H 5.580036 4.015296 7.948947 7.423581 1.099321 32 H 4.559539 4.203603 7.243609 6.287785 1.094357 33 H 2.131778 7.702489 6.822042 6.283483 6.517045 34 H 2.204513 5.271924 7.072852 6.559656 2.760374 35 H 4.516106 5.648115 8.661305 8.011618 1.967395 16 17 18 19 20 16 O 0.000000 17 O 2.479232 0.000000 18 O 2.598090 2.650915 0.000000 19 O 5.210220 2.793183 4.563097 0.000000 20 H 4.785841 4.716565 5.303913 5.343672 0.000000 21 H 3.709292 2.569163 4.113183 3.073308 2.468081 22 H 6.936718 6.140986 6.752487 5.551146 2.563966 23 H 5.594349 5.235351 4.658044 5.395765 2.944953 24 H 7.378312 5.756354 6.731577 4.056192 4.284217 25 H 6.310568 5.482272 6.886669 5.123496 2.405978 26 H 6.161760 4.299791 4.803661 2.604438 4.879975 27 H 7.506472 6.130153 6.142435 4.780565 4.916326 28 H 7.420637 8.031563 7.015029 8.761269 4.540525 29 H 6.104811 6.954242 5.561398 8.068854 4.427438 30 H 6.892534 7.131548 5.926505 7.614192 4.441743 31 H 6.823289 4.610344 6.212168 2.090856 5.386702 32 H 5.545521 3.593605 5.539923 2.098320 4.074980 33 H 0.970810 3.147558 2.570761 5.890098 5.581788 34 H 3.394119 0.988934 2.956525 1.862229 4.783448 35 H 5.551808 3.104264 5.208212 0.969856 5.916854 21 22 23 24 25 21 H 0.000000 22 H 3.750172 0.000000 23 H 3.791687 2.969426 0.000000 24 H 3.884866 2.537965 4.002060 0.000000 25 H 2.947637 2.332049 4.517795 3.372441 0.000000 26 H 3.623164 4.237902 3.707871 2.629171 4.973521 27 H 4.788612 3.380392 3.034625 2.371205 5.088161 28 H 6.523096 4.910559 3.486686 6.933873 6.444091 29 H 5.950401 5.403304 3.166070 7.087597 6.664339 30 H 5.872984 4.523603 2.278178 6.000483 6.287840 31 H 3.697774 4.670568 5.429223 2.549030 4.437304 32 H 2.192123 4.069977 4.941307 2.905569 3.174226 33 H 4.615017 7.724316 6.105920 8.168316 7.234119 34 H 2.495273 5.793841 4.994623 5.057803 5.301759 35 H 3.549797 6.185438 6.280711 4.641835 5.445922 26 27 28 29 30 26 H 0.000000 27 H 2.268935 0.000000 28 H 7.178804 6.022217 0.000000 29 H 6.723875 6.042850 1.767460 0.000000 30 H 5.798602 4.653030 1.786452 1.776474 0.000000 31 H 2.409493 3.952024 8.752804 8.467540 7.667117 32 H 3.058419 4.513044 8.031526 7.688987 7.200881 33 H 6.765866 8.094300 7.740743 6.280496 7.191682 34 H 3.439916 5.423729 8.076203 7.102430 7.032187 35 H 3.500332 5.635128 9.591588 8.909191 8.514788 31 32 33 34 35 31 H 0.000000 32 H 1.773749 0.000000 33 H 7.597757 6.418809 0.000000 34 H 3.744375 2.996457 4.032579 0.000000 35 H 2.374988 2.317512 6.247248 2.328710 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305978 -0.001073 0.712533 2 6 0 0.202028 0.010139 0.458072 3 6 0 -1.783620 1.475646 0.777713 4 7 0 -2.024990 -0.763942 -0.278758 5 8 0 0.482392 0.681950 -0.770017 6 8 0 0.706896 -1.288707 0.329635 7 6 0 -1.312307 2.302170 -0.435183 8 8 0 -1.258602 2.136468 1.929969 9 6 0 -2.800214 -1.841113 0.061349 10 6 0 0.179475 2.074611 -0.765168 11 15 0 2.273627 -1.487273 -0.113711 12 8 0 -2.133272 1.883807 -1.524853 13 6 0 -3.412489 -2.589058 -1.111277 14 8 0 -2.976115 -2.189192 1.223243 15 6 0 1.154631 2.873489 0.108069 16 8 0 2.746815 -2.562571 0.990334 17 8 0 3.021014 -0.168358 0.407969 18 8 0 2.483044 -1.915292 -1.511970 19 8 0 2.475220 2.480846 -0.288953 20 1 0 -1.511873 -0.488025 1.671587 21 1 0 0.707025 0.521404 1.285626 22 1 0 -2.880962 1.487279 0.778452 23 1 0 -1.938046 -0.473546 -1.242331 24 1 0 -1.482668 3.364249 -0.202885 25 1 0 -1.596495 1.678028 2.715515 26 1 0 0.358363 2.383099 -1.803038 27 1 0 -1.850778 2.361914 -2.320061 28 1 0 -4.434501 -2.876202 -0.852541 29 1 0 -2.840373 -3.508069 -1.280807 30 1 0 -3.419139 -2.009867 -2.039938 31 1 0 0.996505 3.944558 -0.082494 32 1 0 0.986178 2.692823 1.174183 33 1 0 3.168317 -3.309857 0.536053 34 1 0 2.787537 0.656315 -0.085379 35 1 0 3.113128 2.932122 0.285541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899193 0.3124256 0.2112463 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23445 -19.19140 -19.17848 -19.17817 -19.17791 Alpha occ. eigenvalues -- -19.17747 -19.17563 -19.16725 -19.10192 -19.09737 Alpha occ. eigenvalues -- -14.35368 -10.30639 -10.28144 -10.26870 -10.26784 Alpha occ. eigenvalues -- -10.26297 -10.26265 -10.23539 -10.18468 -6.67902 Alpha occ. eigenvalues -- -4.84330 -4.84291 -4.84066 -1.10589 -1.07106 Alpha occ. eigenvalues -- -1.05749 -1.05317 -1.04528 -1.02278 -1.02169 Alpha occ. eigenvalues -- -1.01614 -0.94753 -0.91993 -0.80301 -0.79011 Alpha occ. eigenvalues -- -0.73378 -0.71914 -0.66873 -0.65694 -0.62405 Alpha occ. eigenvalues -- -0.59852 -0.57716 -0.56744 -0.56068 -0.54313 Alpha occ. eigenvalues -- -0.53438 -0.52060 -0.51677 -0.49562 -0.48928 Alpha occ. eigenvalues -- -0.47126 -0.46299 -0.46122 -0.44986 -0.44122 Alpha occ. eigenvalues -- -0.43517 -0.42747 -0.41757 -0.40781 -0.39845 Alpha occ. eigenvalues -- -0.39563 -0.39053 -0.38256 -0.37109 -0.36838 Alpha occ. eigenvalues -- -0.36768 -0.35426 -0.34604 -0.33569 -0.33372 Alpha occ. eigenvalues -- -0.32968 -0.31693 -0.30568 -0.29855 -0.28280 Alpha occ. eigenvalues -- -0.28019 -0.27457 -0.24426 -0.24206 Alpha virt. eigenvalues -- 0.03075 0.03425 0.03987 0.05063 0.06386 Alpha virt. eigenvalues -- 0.09262 0.09800 0.10087 0.11080 0.11287 Alpha virt. eigenvalues -- 0.11961 0.13171 0.13891 0.14853 0.15218 Alpha virt. eigenvalues -- 0.15366 0.15442 0.16768 0.17328 0.18399 Alpha virt. eigenvalues -- 0.18869 0.19073 0.20107 0.20931 0.21370 Alpha virt. eigenvalues -- 0.22174 0.23276 0.23810 0.24247 0.25888 Alpha virt. eigenvalues -- 0.27585 0.27955 0.29854 0.30654 0.32833 Alpha virt. eigenvalues -- 0.34224 0.34749 0.40536 0.41434 0.42995 Alpha virt. eigenvalues -- 0.48883 0.50826 0.52134 0.52494 0.53841 Alpha virt. eigenvalues -- 0.55108 0.55751 0.56372 0.57191 0.58688 Alpha virt. eigenvalues -- 0.59551 0.60273 0.61096 0.61729 0.62893 Alpha virt. eigenvalues -- 0.64246 0.65918 0.66348 0.68303 0.69938 Alpha virt. eigenvalues -- 0.70666 0.71246 0.73761 0.75592 0.76959 Alpha virt. eigenvalues -- 0.77458 0.78431 0.78657 0.79859 0.81144 Alpha virt. eigenvalues -- 0.82793 0.83422 0.83829 0.84948 0.85661 Alpha virt. eigenvalues -- 0.86152 0.86668 0.88741 0.89306 0.89969 Alpha virt. eigenvalues -- 0.90703 0.91604 0.92708 0.92895 0.93857 Alpha virt. eigenvalues -- 0.94300 0.95512 0.96519 0.97046 0.98126 Alpha virt. eigenvalues -- 0.98478 0.99486 1.00773 1.01223 1.01588 Alpha virt. eigenvalues -- 1.03283 1.04361 1.05367 1.05702 1.08121 Alpha virt. eigenvalues -- 1.09192 1.09989 1.12013 1.12818 1.13872 Alpha virt. eigenvalues -- 1.14549 1.15536 1.17415 1.20913 1.21729 Alpha virt. eigenvalues -- 1.23359 1.24812 1.25198 1.26386 1.27565 Alpha virt. eigenvalues -- 1.28502 1.30746 1.31577 1.34600 1.36661 Alpha virt. eigenvalues -- 1.37597 1.39480 1.40403 1.42507 1.44104 Alpha virt. eigenvalues -- 1.47059 1.49340 1.50936 1.51970 1.53843 Alpha virt. eigenvalues -- 1.55836 1.57522 1.59150 1.61823 1.63212 Alpha virt. eigenvalues -- 1.64682 1.66552 1.68409 1.70089 1.70520 Alpha virt. eigenvalues -- 1.72385 1.72805 1.73842 1.74496 1.75540 Alpha virt. eigenvalues -- 1.76198 1.77045 1.78712 1.79276 1.81443 Alpha virt. eigenvalues -- 1.82178 1.82325 1.83178 1.83673 1.84307 Alpha virt. eigenvalues -- 1.86167 1.86887 1.88488 1.90793 1.91509 Alpha virt. eigenvalues -- 1.92379 1.93627 1.96384 1.96635 1.98965 Alpha virt. eigenvalues -- 2.00709 2.01871 2.02832 2.03699 2.04840 Alpha virt. eigenvalues -- 2.07331 2.07797 2.09273 2.10116 2.11738 Alpha virt. eigenvalues -- 2.15444 2.15937 2.17306 2.18726 2.20596 Alpha virt. eigenvalues -- 2.20887 2.21262 2.23043 2.23906 2.24918 Alpha virt. eigenvalues -- 2.29869 2.30866 2.33532 2.35518 2.37669 Alpha virt. eigenvalues -- 2.38714 2.40482 2.40542 2.42262 2.43205 Alpha virt. eigenvalues -- 2.44590 2.44922 2.47395 2.49647 2.50967 Alpha virt. eigenvalues -- 2.53539 2.55149 2.55664 2.63111 2.65638 Alpha virt. eigenvalues -- 2.67712 2.70911 2.71405 2.73417 2.75462 Alpha virt. eigenvalues -- 2.77581 2.78221 2.82500 2.85216 2.86442 Alpha virt. eigenvalues -- 2.90381 2.92313 2.94729 2.98563 2.99656 Alpha virt. eigenvalues -- 3.03041 3.07913 3.16238 3.52578 3.70941 Alpha virt. eigenvalues -- 3.75173 3.82217 3.85966 3.91096 3.94942 Alpha virt. eigenvalues -- 3.98502 4.06317 4.11140 4.11844 4.20245 Alpha virt. eigenvalues -- 4.29871 4.36583 4.44651 4.53339 4.65348 Alpha virt. eigenvalues -- 4.72637 4.78093 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.042777 2 C 0.373612 3 C 0.106486 4 N -0.584824 5 O -0.507436 6 O -0.538753 7 C 0.111501 8 O -0.638861 9 C 0.600821 10 C 0.104284 11 P 1.142392 12 O -0.630720 13 C -0.535951 14 O -0.514273 15 C -0.082469 16 O -0.628062 17 O -0.692624 18 O -0.535807 19 O -0.624137 20 H 0.185376 21 H 0.146128 22 H 0.161226 23 H 0.346079 24 H 0.141310 25 H 0.409457 26 H 0.150599 27 H 0.401526 28 H 0.181404 29 H 0.191038 30 H 0.148775 31 H 0.142911 32 H 0.179625 33 H 0.441228 34 H 0.474349 35 H 0.416567 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.142598 2 C 0.519740 3 C 0.267712 4 N -0.238745 5 O -0.507436 6 O -0.538753 7 C 0.252811 8 O -0.229404 9 C 0.600821 10 C 0.254883 11 P 1.142392 12 O -0.229194 13 C -0.014733 14 O -0.514273 15 C 0.240067 16 O -0.186834 17 O -0.218275 18 O -0.535807 19 O -0.207571 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5366.0999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7388 Y= 6.6715 Z= -0.1277 Tot= 6.7135 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H16N1O9P1\MILO\27-Sep-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetyl_D_glucosamine_1_phosphat e_6921\\0,1\C,-1.3669378604,0.5705084115,0.1388671513\C,-0.0782907065, -0.1892011822,0.4569702872\C,-1.1964166931,2.0249317839,0.6571977955\N ,-1.6986217273,0.5267001015,-1.2645820658\O,1.0295190627,0.4440713348, -0.1832315101\O,-0.1267385359,-1.5007461533,-0.0287157566\C,0.10917439 32,2.678294986,0.1622809313\O,-1.1355413401,2.0595601391,2.0837731753\ C,-2.8822872399,0.0006721205,-1.7108701145\C,1.332376623,1.7465719652, 0.3097750803\P,1.2235046429,-2.427631696,0.0626910711\O,-0.1168036202, 2.9904589134,-1.211720877\C,-3.0329362423,-0.053994476,-3.2220523001\O ,-3.7512236251,-0.4117316033,-0.9512846085\C,1.9347548123,1.7036030315 ,1.7193747196\O,0.6003004838,-3.7757573509,0.6897972781\O,2.0338764038 ,-1.8542168099,1.3215654819\O,1.940950367,-2.622858733,-1.2137657241\O ,2.9980656921,0.7425455263,1.6807834293\H,-2.2075557103,0.0997161115,0 .659459523\H,0.0773641322,-0.2037127935,1.5417836425\H,-2.0312267174,2 .6293511031,0.280283549\H,-1.0223898557,0.9020828754,-1.9143195662\H,0 .2684089573,3.5948395639,0.7501475909\H,-1.9764411011,1.7169779881,2.4 257495525\H,2.1242588147,2.1011610841,-0.3621850622\H,0.6943168677,3.3 810236345,-1.5726733248\H,-4.058637737,0.2156514738,-3.4849847051\H,-2 .8622985826,-1.0834181134,-3.5564287518\H,-2.3349473531,0.6016679609,- 3.7519914618\H,2.3252682937,2.7020489776,1.9625048309\H,1.1855403236,1 .4424896823,2.4731083779\H,0.8691117061,-4.5283736503,0.1386341072\H,2 .4282116531,-0.9583282274,1.1805926425\H,3.3629371339,0.6554751118,2.5 751590408\\Version=IA64L-G03RevC.02\State=1-A\HF=-1387.6615295\RMSD=5. 686e-09\RMSF=1.908e-05\Dipole=0.8157235,2.3142749,0.9773065\PG=C01 [X( C8H16N1O9P1)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 1 hours 5 minutes 59.4 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 07:07:16 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26714.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32563. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------------------- N_acetyl_D_glucosamine_1_phosphate_6921 --------------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.3669378604,0.5705084115,0.1388671513 C,0,-0.0782907065,-0.1892011822,0.4569702872 C,0,-1.1964166931,2.0249317839,0.6571977955 N,0,-1.6986217273,0.5267001015,-1.2645820658 O,0,1.0295190627,0.4440713348,-0.1832315101 O,0,-0.1267385359,-1.5007461533,-0.0287157566 C,0,0.1091743932,2.678294986,0.1622809313 O,0,-1.1355413401,2.0595601391,2.0837731753 C,0,-2.8822872399,0.0006721205,-1.7108701145 C,0,1.332376623,1.7465719652,0.3097750803 P,0,1.2235046429,-2.427631696,0.0626910711 O,0,-0.1168036202,2.9904589134,-1.211720877 C,0,-3.0329362423,-0.053994476,-3.2220523001 O,0,-3.7512236251,-0.4117316033,-0.9512846085 C,0,1.9347548123,1.7036030315,1.7193747196 O,0,0.6003004838,-3.7757573509,0.6897972781 O,0,2.0338764038,-1.8542168099,1.3215654819 O,0,1.940950367,-2.622858733,-1.2137657241 O,0,2.9980656921,0.7425455263,1.6807834293 H,0,-2.2075557103,0.0997161115,0.659459523 H,0,0.0773641322,-0.2037127935,1.5417836425 H,0,-2.0312267174,2.6293511031,0.280283549 H,0,-1.0223898557,0.9020828754,-1.9143195662 H,0,0.2684089573,3.5948395639,0.7501475909 H,0,-1.9764411011,1.7169779881,2.4257495525 H,0,2.1242588147,2.1011610841,-0.3621850622 H,0,0.6943168677,3.3810236345,-1.5726733248 H,0,-4.058637737,0.2156514738,-3.4849847051 H,0,-2.8622985826,-1.0834181134,-3.5564287518 H,0,-2.3349473531,0.6016679609,-3.7519914618 H,0,2.3252682937,2.7020489776,1.9625048309 H,0,1.1855403236,1.4424896823,2.4731083779 H,0,0.8691117061,-4.5283736503,0.1386341072 H,0,2.4282116531,-0.9583282274,1.1805926425 H,0,3.3629371339,0.6554751118,2.5751590408 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529366 0.000000 3 C 1.553413 2.488510 0.000000 4 N 1.442776 2.470168 2.488000 0.000000 5 O 2.421309 1.427633 2.856612 2.935796 0.000000 6 O 2.419974 1.399424 3.747678 2.847582 2.267845 7 C 2.573367 2.888688 1.541556 3.151734 2.440936 8 O 2.460382 2.970049 1.428293 3.725346 3.526557 9 C 2.458155 3.549363 3.542250 1.370016 4.222856 10 C 2.949345 2.399764 2.567680 3.626795 1.425232 11 P 3.962958 2.619293 5.102429 4.362173 2.888734 12 O 3.040244 3.591135 2.364459 2.928319 2.975892 13 C 3.802806 4.720532 4.768996 2.439117 5.097651 14 O 2.799651 3.939941 3.879637 2.278593 4.917093 15 C 3.831851 3.037882 3.322003 4.846702 2.454747 16 O 4.802455 3.657606 6.072664 5.255072 4.330515 17 O 4.340922 2.825076 5.091559 5.127228 2.924940 18 O 4.792633 3.576504 5.911475 4.813397 3.361364 19 O 4.632533 3.439453 4.503990 5.548030 2.727419 20 H 1.095126 2.158297 2.174595 2.035501 3.362642 21 H 2.157221 1.096020 2.715118 3.400488 2.074102 22 H 2.167974 3.433572 1.097404 2.630281 3.789256 23 H 2.108134 2.775831 2.811366 1.010129 2.723375 24 H 3.492077 3.811183 2.149178 4.164352 3.373103 25 H 2.629775 3.333555 1.957307 3.887479 4.178860 26 H 3.844789 3.281463 3.474455 4.231745 1.994098 27 H 3.882929 4.178861 3.222760 3.737411 3.266282 28 H 4.528076 5.616589 5.350092 3.255244 6.069851 29 H 4.315876 4.965652 5.494693 3.033016 5.371958 30 H 4.009588 4.840799 4.771046 2.568606 4.907190 31 H 4.636972 4.050069 3.816357 5.598029 3.373665 32 H 3.567097 2.885220 3.051309 4.809095 2.842063 33 H 5.567631 4.452789 6.890655 5.840894 4.985432 34 H 4.222048 2.719879 4.723528 5.021448 2.404804 35 H 5.321133 4.128226 5.132416 6.354492 3.619150 6 7 8 9 10 6 O 0.000000 7 C 4.190050 0.000000 8 O 4.260994 2.371557 0.000000 9 C 3.560470 4.430260 4.657194 0.000000 10 C 3.576125 1.544696 3.055430 4.989445 0.000000 11 P 1.640314 5.227058 5.457542 5.089175 4.182927 12 O 4.644408 1.427023 3.572769 4.103154 2.441788 13 C 4.553732 5.365816 6.018223 1.519656 5.896762 14 O 3.895379 5.068626 4.707510 1.225601 5.664939 15 C 4.192067 2.589847 3.112268 6.153897 1.533518 16 O 2.494098 6.494172 6.245578 5.670365 5.583590 17 O 2.572248 5.058862 5.093508 6.066708 3.805457 18 O 2.634164 5.775044 6.501047 5.513043 4.667276 19 O 4.209412 3.794558 4.357021 6.828780 2.379549 20 H 2.713828 3.501927 2.649316 2.466482 3.919890 21 H 2.047052 3.195310 2.624366 4.402393 2.626121 22 H 4.558537 2.144210 2.092723 3.405723 3.477642 23 H 3.182967 2.957640 4.163809 2.076813 3.347340 24 H 5.169890 1.100453 2.471177 5.376015 2.177624 25 H 4.449668 3.224471 0.970269 4.569232 3.927658 26 H 4.260508 2.160721 4.075627 5.594328 1.097425 27 H 5.185520 1.961195 4.297005 4.923207 2.573357 28 H 5.509233 6.061173 6.554049 2.139509 6.768084 29 H 4.483549 6.067037 6.683703 2.140499 6.368020 30 H 4.812392 5.060399 6.133529 2.197033 5.590887 31 H 5.257450 2.855248 3.522031 6.921687 2.151810 32 H 4.079686 2.832967 2.433059 6.010968 2.189529 33 H 3.191591 7.246664 7.155632 6.164894 6.294350 34 H 2.878266 4.431695 4.756440 6.122225 3.045597 35 H 4.858733 4.527776 4.738061 7.602739 3.231970 11 12 13 14 15 11 P 0.000000 12 O 5.725055 0.000000 13 C 5.877158 4.670542 0.000000 14 O 5.462593 4.985152 2.408381 0.000000 15 C 4.507502 3.802132 7.223905 6.628530 0.000000 16 O 1.612169 7.064821 6.508033 5.739824 5.732730 17 O 1.603207 5.874849 7.039734 6.380752 3.581363 18 O 1.477222 5.978603 5.947422 6.112187 5.227009 19 O 3.977099 4.808545 7.813147 7.335737 1.433789 20 H 4.302998 4.028518 3.971274 2.288883 4.566685 21 H 2.906401 4.221637 5.691267 4.573483 2.668200 22 H 6.017782 2.453873 4.524392 3.704502 4.319375 23 H 4.476563 2.382235 2.581965 3.178062 4.752986 24 H 6.136364 2.088682 6.323863 5.924941 2.700534 25 H 5.744692 4.279158 6.012503 4.368709 3.974493 26 H 4.637008 2.556349 6.278551 6.417395 2.127641 27 H 6.057634 0.969920 5.330311 5.876559 3.897436 28 H 6.890136 5.329666 1.092660 2.628260 8.075897 29 H 5.621274 5.443516 1.095736 2.833395 7.655933 30 H 6.032499 4.132730 1.094494 3.297996 7.027124 31 H 5.580036 4.015296 7.948947 7.423581 1.099321 32 H 4.559539 4.203603 7.243609 6.287785 1.094357 33 H 2.131778 7.702489 6.822042 6.283483 6.517045 34 H 2.204513 5.271924 7.072852 6.559656 2.760374 35 H 4.516106 5.648115 8.661305 8.011618 1.967395 16 17 18 19 20 16 O 0.000000 17 O 2.479232 0.000000 18 O 2.598090 2.650915 0.000000 19 O 5.210220 2.793183 4.563097 0.000000 20 H 4.785841 4.716565 5.303913 5.343672 0.000000 21 H 3.709292 2.569163 4.113183 3.073308 2.468081 22 H 6.936718 6.140986 6.752487 5.551146 2.563966 23 H 5.594349 5.235351 4.658044 5.395765 2.944953 24 H 7.378312 5.756354 6.731577 4.056192 4.284217 25 H 6.310568 5.482272 6.886669 5.123496 2.405978 26 H 6.161760 4.299791 4.803661 2.604438 4.879975 27 H 7.506472 6.130153 6.142435 4.780565 4.916326 28 H 7.420637 8.031563 7.015029 8.761269 4.540525 29 H 6.104811 6.954242 5.561398 8.068854 4.427438 30 H 6.892534 7.131548 5.926505 7.614192 4.441743 31 H 6.823289 4.610344 6.212168 2.090856 5.386702 32 H 5.545521 3.593605 5.539923 2.098320 4.074980 33 H 0.970810 3.147558 2.570761 5.890098 5.581788 34 H 3.394119 0.988934 2.956525 1.862229 4.783448 35 H 5.551808 3.104264 5.208212 0.969856 5.916854 21 22 23 24 25 21 H 0.000000 22 H 3.750172 0.000000 23 H 3.791687 2.969426 0.000000 24 H 3.884866 2.537965 4.002060 0.000000 25 H 2.947637 2.332049 4.517795 3.372441 0.000000 26 H 3.623164 4.237902 3.707871 2.629171 4.973521 27 H 4.788612 3.380392 3.034625 2.371205 5.088161 28 H 6.523096 4.910559 3.486686 6.933873 6.444091 29 H 5.950401 5.403304 3.166070 7.087597 6.664339 30 H 5.872984 4.523603 2.278178 6.000483 6.287840 31 H 3.697774 4.670568 5.429223 2.549030 4.437304 32 H 2.192123 4.069977 4.941307 2.905569 3.174226 33 H 4.615017 7.724316 6.105920 8.168316 7.234119 34 H 2.495273 5.793841 4.994623 5.057803 5.301759 35 H 3.549797 6.185438 6.280711 4.641835 5.445922 26 27 28 29 30 26 H 0.000000 27 H 2.268935 0.000000 28 H 7.178804 6.022217 0.000000 29 H 6.723875 6.042850 1.767460 0.000000 30 H 5.798602 4.653030 1.786452 1.776474 0.000000 31 H 2.409493 3.952024 8.752804 8.467540 7.667117 32 H 3.058419 4.513044 8.031526 7.688987 7.200881 33 H 6.765866 8.094300 7.740743 6.280496 7.191682 34 H 3.439916 5.423729 8.076203 7.102430 7.032187 35 H 3.500332 5.635128 9.591588 8.909191 8.514788 31 32 33 34 35 31 H 0.000000 32 H 1.773749 0.000000 33 H 7.597757 6.418809 0.000000 34 H 3.744375 2.996457 4.032579 0.000000 35 H 2.374988 2.317512 6.247248 2.328710 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305978 -0.001073 0.712533 2 6 0 0.202028 0.010139 0.458072 3 6 0 -1.783620 1.475646 0.777713 4 7 0 -2.024990 -0.763942 -0.278758 5 8 0 0.482392 0.681950 -0.770017 6 8 0 0.706896 -1.288707 0.329635 7 6 0 -1.312307 2.302170 -0.435183 8 8 0 -1.258602 2.136468 1.929969 9 6 0 -2.800214 -1.841113 0.061349 10 6 0 0.179475 2.074611 -0.765168 11 15 0 2.273627 -1.487273 -0.113711 12 8 0 -2.133272 1.883807 -1.524853 13 6 0 -3.412489 -2.589058 -1.111277 14 8 0 -2.976115 -2.189192 1.223243 15 6 0 1.154631 2.873489 0.108069 16 8 0 2.746815 -2.562571 0.990334 17 8 0 3.021014 -0.168358 0.407969 18 8 0 2.483044 -1.915292 -1.511970 19 8 0 2.475220 2.480846 -0.288953 20 1 0 -1.511873 -0.488025 1.671587 21 1 0 0.707025 0.521404 1.285626 22 1 0 -2.880962 1.487279 0.778452 23 1 0 -1.938046 -0.473546 -1.242331 24 1 0 -1.482668 3.364249 -0.202885 25 1 0 -1.596495 1.678028 2.715515 26 1 0 0.358363 2.383099 -1.803038 27 1 0 -1.850778 2.361914 -2.320061 28 1 0 -4.434501 -2.876202 -0.852541 29 1 0 -2.840373 -3.508069 -1.280807 30 1 0 -3.419139 -2.009867 -2.039938 31 1 0 0.996505 3.944558 -0.082494 32 1 0 0.986178 2.692823 1.174183 33 1 0 3.168317 -3.309857 0.536053 34 1 0 2.787537 0.656315 -0.085379 35 1 0 3.113128 2.932122 0.285541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899193 0.3124256 0.2112463 261 basis functions, 399 primitive gaussians, 261 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1907.5141926301 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1379.18805662 A.U. after 12 cycles Convg = 0.5328D-08 -V/T = 2.0088 S**2 = 0.0000 NROrb= 261 NOA= 79 NOB= 79 NVA= 182 NVB= 182 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 161.4273 Anisotropy = 22.6150 XX= 165.4270 YX= -11.8687 ZX= 9.9524 XY= -5.0428 YY= 162.5411 ZY= 20.4560 XZ= 12.3477 YZ= 12.9770 ZZ= 156.3137 Eigenvalues: 135.8202 171.9576 176.5039 2 C Isotropic = 123.8446 Anisotropy = 28.1661 XX= 119.6530 YX= -7.4086 ZX= -7.6807 XY= -8.8266 YY= 137.9428 ZY= -13.3487 XZ= -6.1708 YZ= -5.4241 ZZ= 113.9379 Eigenvalues: 104.7215 124.1903 142.6220 3 C Isotropic = 138.2731 Anisotropy = 44.6039 XX= 130.6861 YX= 6.6145 ZX= 21.7537 XY= 4.2532 YY= 133.4649 ZY= 18.2596 XZ= 12.1873 YZ= 12.8462 ZZ= 150.6682 Eigenvalues: 119.7433 127.0669 168.0090 4 N Isotropic = 170.5659 Anisotropy = 107.8900 XX= 203.8083 YX= 22.1882 ZX= 3.1486 XY= 27.6509 YY= 225.7394 ZY= 14.7834 XZ= -27.0957 YZ= -20.3085 ZZ= 82.1500 Eigenvalues: 80.9820 188.2231 242.4926 5 O Isotropic = 299.0807 Anisotropy = 67.0389 XX= 264.2429 YX= -11.2948 ZX= -27.9455 XY= -25.4356 YY= 298.6167 ZY= 17.2082 XZ= -24.7385 YZ= -18.9344 ZZ= 334.3824 Eigenvalues: 249.0956 304.3732 343.7733 6 O Isotropic = 229.8021 Anisotropy = 98.5182 XX= 266.1425 YX= -10.7626 ZX= -34.1803 XY= 4.4397 YY= 187.0790 ZY= -24.2775 XZ= -47.1559 YZ= -20.0326 ZZ= 236.1849 Eigenvalues: 174.3183 219.6072 295.4810 7 C Isotropic = 143.6697 Anisotropy = 50.5418 XX= 136.6499 YX= 8.7860 ZX= 17.7988 XY= 8.0960 YY= 133.5865 ZY= 12.1251 XZ= 20.9671 YZ= 15.0225 ZZ= 160.7726 Eigenvalues: 125.6251 128.0197 177.3642 8 O Isotropic = 305.0937 Anisotropy = 88.8135 XX= 263.3096 YX= 9.4278 ZX= -40.7874 XY= 4.2346 YY= 311.3795 ZY= -42.9767 XZ= -9.5636 YZ= -14.1043 ZZ= 340.5919 Eigenvalues: 255.7782 295.2002 364.3027 9 C Isotropic = 60.1465 Anisotropy = 99.7329 XX= 75.4209 YX= -66.4304 ZX= -23.3544 XY= -66.7932 YY= 39.7594 ZY= -27.8770 XZ= -15.7996 YZ= -15.9009 ZZ= 65.2592 Eigenvalues: -21.2798 75.0843 126.6351 10 C Isotropic = 131.6598 Anisotropy = 26.9061 XX= 138.3196 YX= -9.3578 ZX= 6.4273 XY= -6.9269 YY= 143.3032 ZY= -5.6538 XZ= 1.9096 YZ= 4.0799 ZZ= 113.3567 Eigenvalues: 112.6690 132.7132 149.5972 11 P Isotropic = 433.7241 Anisotropy = 217.5360 XX= 361.5477 YX= -8.0044 ZX= -8.8771 XY= -5.5683 YY= 375.8284 ZY= 57.3050 XZ= -18.2251 YZ= 48.7967 ZZ= 563.7962 Eigenvalues: 358.0266 364.3975 578.7481 12 O Isotropic = 298.6420 Anisotropy = 108.4324 XX= 299.7565 YX= 17.8174 ZX= -32.4266 XY= 11.0759 YY= 251.9958 ZY= -61.1629 XZ= -6.4056 YZ= -30.7429 ZZ= 344.1736 Eigenvalues: 232.4432 292.5525 370.9303 13 C Isotropic = 183.1050 Anisotropy = 40.4354 XX= 177.9900 YX= 13.4878 ZX= 10.9802 XY= 15.5141 YY= 178.2138 ZY= 12.7804 XZ= 13.9579 YZ= 10.9361 ZZ= 193.1111 Eigenvalues: 163.5877 175.6653 210.0619 14 O Isotropic = -36.5679 Anisotropy = 621.3005 XX= 172.2110 YX= -285.8409 ZX= 56.1460 XY= -273.8049 YY= -6.0493 ZY= 87.9156 XZ= 9.2702 YZ= 81.8690 ZZ= -275.8655 Eigenvalues: -337.4637 -149.8725 377.6324 15 C Isotropic = 151.9544 Anisotropy = 61.5901 XX= 188.3046 YX= -13.4762 ZX= -10.5896 XY= -10.9538 YY= 138.9824 ZY= 7.2571 XZ= -8.8713 YZ= 5.2317 ZZ= 128.5761 Eigenvalues: 125.3820 137.4667 193.0144 16 O Isotropic = 262.5093 Anisotropy = 106.6484 XX= 229.8931 YX= -25.4650 ZX= 12.2511 XY= -25.1816 YY= 261.8379 ZY= -31.0840 XZ= 26.2419 YZ= -54.2949 ZZ= 295.7969 Eigenvalues: 215.6037 238.3160 333.6082 17 O Isotropic = 262.2669 Anisotropy = 86.8016 XX= 258.1717 YX= 32.0010 ZX= 3.5273 XY= 32.5403 YY= 283.3187 ZY= 21.0248 XZ= 15.8046 YZ= 45.5101 ZZ= 245.3104 Eigenvalues: 223.1459 243.5202 320.1347 18 O Isotropic = 185.3037 Anisotropy = 81.5432 XX= 162.8029 YX= -10.2622 ZX= -23.8782 XY= -13.6476 YY= 171.8461 ZY= 34.8041 XZ= -12.5062 YZ= 20.5257 ZZ= 221.2620 Eigenvalues: 154.5190 161.7262 239.6658 19 O Isotropic = 324.0215 Anisotropy = 92.8287 XX= 340.3608 YX= 24.6011 ZX= 25.5311 XY= 54.7887 YY= 314.9517 ZY= 16.9038 XZ= 29.9787 YZ= 21.8858 ZZ= 316.7520 Eigenvalues: 285.9492 300.2079 385.9073 20 H Isotropic = 27.9180 Anisotropy = 7.1065 XX= 25.7024 YX= 3.1827 ZX= -1.2958 XY= 2.9471 YY= 27.7101 ZY= -1.5312 XZ= -2.2726 YZ= -2.0624 ZZ= 30.3413 Eigenvalues: 23.4554 27.6428 32.6556 21 H Isotropic = 26.6289 Anisotropy = 1.9759 XX= 26.9523 YX= -1.5855 ZX= 0.3932 XY= -0.9216 YY= 26.3507 ZY= 1.4423 XZ= 1.4494 YZ= 1.0538 ZZ= 26.5838 Eigenvalues: 24.3065 27.6341 27.9462 22 H Isotropic = 28.0759 Anisotropy = 6.4398 XX= 32.2633 YX= -1.0917 ZX= -0.7607 XY= -0.2074 YY= 25.8350 ZY= 1.3752 XZ= 0.0276 YZ= 1.2349 ZZ= 26.1293 Eigenvalues: 24.6611 27.1975 32.3691 23 H Isotropic = 26.3257 Anisotropy = 7.8162 XX= 23.1681 YX= 6.3302 ZX= 2.8509 XY= 4.9630 YY= 27.6429 ZY= -1.7038 XZ= 1.0412 YZ= -1.9093 ZZ= 28.1660 Eigenvalues: 18.6098 28.8308 31.5365 24 H Isotropic = 28.6549 Anisotropy = 7.2833 XX= 26.7062 YX= -0.5242 ZX= 2.7406 XY= -2.3917 YY= 32.9159 ZY= 1.3080 XZ= 0.8517 YZ= 2.2100 ZZ= 26.3425 Eigenvalues: 24.1261 28.3281 33.5104 25 H Isotropic = 32.1868 Anisotropy = 19.6417 XX= 25.5040 YX= 2.6262 ZX= -5.1435 XY= 3.6380 YY= 28.1698 ZY= -2.9465 XZ= -5.6396 YZ= -3.1859 ZZ= 42.8867 Eigenvalues: 22.9336 28.3456 45.2813 26 H Isotropic = 27.9245 Anisotropy = 8.8299 XX= 25.4500 YX= 0.6451 ZX= 0.6743 XY= 1.2066 YY= 28.5860 ZY= -5.1133 XZ= 0.0360 YZ= -4.0845 ZZ= 29.7376 Eigenvalues: 23.9476 26.0148 33.8111 27 H Isotropic = 32.5449 Anisotropy = 19.5504 XX= 27.2112 YX= 2.8157 ZX= 0.8902 XY= 1.6394 YY= 28.6263 ZY= -7.7876 XZ= 0.3578 YZ= -8.2038 ZZ= 41.7972 Eigenvalues: 23.4629 28.5933 45.5785 28 H Isotropic = 29.9953 Anisotropy = 10.9514 XX= 35.1243 YX= 4.4678 ZX= -0.3311 XY= 4.4940 YY= 27.9327 ZY= -0.3793 XZ= 1.1003 YZ= 1.0069 ZZ= 26.9289 Eigenvalues: 25.7712 26.9184 37.2962 29 H Isotropic = 29.4948 Anisotropy = 8.9751 XX= 27.7571 YX= -1.1592 ZX= -0.1463 XY= -1.4112 YY= 33.8845 ZY= 3.1756 XZ= -0.0249 YZ= 3.6992 ZZ= 26.8429 Eigenvalues: 25.3697 27.6366 35.4782 30 H Isotropic = 30.4256 Anisotropy = 7.0581 XX= 27.8460 YX= 2.2882 ZX= 2.9477 XY= 2.3331 YY= 29.2622 ZY= -0.4610 XZ= 2.2807 YZ= -1.9032 ZZ= 34.1687 Eigenvalues: 25.2491 30.8968 35.1310 31 H Isotropic = 28.5887 Anisotropy = 8.3834 XX= 29.1344 YX= -2.1600 ZX= -0.1527 XY= 0.5258 YY= 34.0350 ZY= 0.0080 XZ= -0.6092 YZ= 0.5538 ZZ= 22.5965 Eigenvalues: 22.5696 29.0188 34.1776 32 H Isotropic = 27.1590 Anisotropy = 6.3347 XX= 28.8713 YX= 2.4786 ZX= -3.5359 XY= 2.1283 YY= 24.0996 ZY= 2.4657 XZ= -1.7765 YZ= 1.2391 ZZ= 28.5060 Eigenvalues: 21.9701 28.1247 31.3821 33 H Isotropic = 29.3792 Anisotropy = 19.1148 XX= 27.0820 YX= -8.4927 ZX= -1.2162 XY= -8.4275 YY= 37.0311 ZY= 1.7103 XZ= -1.0250 YZ= 1.9246 ZZ= 24.0245 Eigenvalues: 22.2391 23.7761 42.1224 34 H Isotropic = 25.2957 Anisotropy = 26.0033 XX= 21.1930 YX= -3.8882 ZX= 1.6978 XY= -3.0915 YY= 39.9714 ZY= -7.2121 XZ= 1.6535 YZ= -7.4875 ZZ= 14.7228 Eigenvalues: 12.6766 20.5793 42.6312 35 H Isotropic = 31.9205 Anisotropy = 22.1777 XX= 38.8134 YX= 7.3269 ZX= 7.0534 XY= 6.5455 YY= 29.2591 ZY= 6.0171 XZ= 6.6956 YZ= 6.2206 ZZ= 27.6889 Eigenvalues: 22.2672 26.7887 46.7056 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.90726 -19.15525 -19.15306 -19.14432 -19.13904 Alpha occ. eigenvalues -- -19.13805 -19.12823 -19.12200 -19.06923 -19.04873 Alpha occ. eigenvalues -- -14.33647 -10.29745 -10.26904 -10.26040 -10.25756 Alpha occ. eigenvalues -- -10.25228 -10.25218 -10.22480 -10.17268 -6.69941 Alpha occ. eigenvalues -- -4.83219 -4.83192 -4.83067 -1.13882 -1.09738 Alpha occ. eigenvalues -- -1.08523 -1.07919 -1.07156 -1.06558 -1.04615 Alpha occ. eigenvalues -- -1.03307 -0.96541 -0.94758 -0.82977 -0.81662 Alpha occ. eigenvalues -- -0.75719 -0.74045 -0.68759 -0.67681 -0.63132 Alpha occ. eigenvalues -- -0.61551 -0.58945 -0.57954 -0.57251 -0.55383 Alpha occ. eigenvalues -- -0.54893 -0.53554 -0.52036 -0.50796 -0.49920 Alpha occ. eigenvalues -- -0.48575 -0.47521 -0.47203 -0.45976 -0.44656 Alpha occ. eigenvalues -- -0.44002 -0.42875 -0.42219 -0.40808 -0.40324 Alpha occ. eigenvalues -- -0.39399 -0.39096 -0.37855 -0.37108 -0.36571 Alpha occ. eigenvalues -- -0.35954 -0.35407 -0.34561 -0.33495 -0.32935 Alpha occ. eigenvalues -- -0.32453 -0.31608 -0.30437 -0.29600 -0.28372 Alpha occ. eigenvalues -- -0.27309 -0.26843 -0.24648 -0.24247 Alpha virt. eigenvalues -- 0.05100 0.06729 0.07066 0.08649 0.10420 Alpha virt. eigenvalues -- 0.12163 0.13092 0.13667 0.14196 0.14568 Alpha virt. eigenvalues -- 0.15382 0.16119 0.17016 0.17915 0.18345 Alpha virt. eigenvalues -- 0.18916 0.19037 0.19918 0.20731 0.21759 Alpha virt. eigenvalues -- 0.22081 0.22644 0.22997 0.24131 0.24546 Alpha virt. eigenvalues -- 0.25038 0.26495 0.27001 0.28380 0.29611 Alpha virt. eigenvalues -- 0.31259 0.32362 0.33141 0.34969 0.41083 Alpha virt. eigenvalues -- 0.45975 0.48597 0.50489 0.55638 0.58167 Alpha virt. eigenvalues -- 0.63706 0.65907 0.67235 0.69498 0.70027 Alpha virt. eigenvalues -- 0.71195 0.72140 0.72302 0.73463 0.74988 Alpha virt. eigenvalues -- 0.75678 0.76663 0.78134 0.79012 0.79418 Alpha virt. eigenvalues -- 0.80857 0.82690 0.83420 0.86703 0.88206 Alpha virt. eigenvalues -- 0.89119 0.92463 0.93182 0.95392 0.96618 Alpha virt. eigenvalues -- 0.97715 0.98805 0.99288 1.01754 1.03457 Alpha virt. eigenvalues -- 1.04347 1.05469 1.06175 1.06759 1.07630 Alpha virt. eigenvalues -- 1.08598 1.09573 1.10164 1.10615 1.12674 Alpha virt. eigenvalues -- 1.15250 1.17155 1.21115 1.24230 1.27539 Alpha virt. eigenvalues -- 1.30954 1.33900 1.43000 1.48214 1.50232 Alpha virt. eigenvalues -- 1.52614 1.55435 1.56312 1.56900 1.57459 Alpha virt. eigenvalues -- 1.58620 1.59509 1.60425 1.61401 1.62764 Alpha virt. eigenvalues -- 1.63057 1.64526 1.64701 1.65602 1.67618 Alpha virt. eigenvalues -- 1.67796 1.68671 1.70131 1.70833 1.71796 Alpha virt. eigenvalues -- 1.73867 1.76931 1.77657 1.82302 1.85070 Alpha virt. eigenvalues -- 1.86849 1.91926 1.93944 1.99546 1.99839 Alpha virt. eigenvalues -- 2.00435 2.01526 2.03697 2.04783 2.05422 Alpha virt. eigenvalues -- 2.06447 2.08945 2.09248 2.09395 2.10165 Alpha virt. eigenvalues -- 2.11394 2.12380 2.14491 2.16006 2.19500 Alpha virt. eigenvalues -- 2.21087 2.21657 2.25756 2.28813 2.31364 Alpha virt. eigenvalues -- 2.32938 2.34776 2.36035 2.37782 2.40531 Alpha virt. eigenvalues -- 2.41567 2.43443 2.45431 2.48252 2.48392 Alpha virt. eigenvalues -- 2.49787 2.51364 2.54542 2.57823 2.60100 Alpha virt. eigenvalues -- 2.63283 2.64974 2.66286 2.66860 2.67694 Alpha virt. eigenvalues -- 2.68864 2.72305 2.74599 2.76683 2.79310 Alpha virt. eigenvalues -- 2.79554 2.81019 2.82849 2.85365 2.87525 Alpha virt. eigenvalues -- 2.93666 2.95067 3.03032 3.07949 3.16555 Alpha virt. eigenvalues -- 3.16968 3.27213 3.33914 3.35284 3.43826 Alpha virt. eigenvalues -- 3.45539 3.63878 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.074985 2 C 0.397615 3 C 0.078109 4 N -0.622986 5 O -0.523531 6 O -0.582244 7 C 0.061532 8 O -0.478315 9 C 0.626450 10 C 0.020522 11 P 1.175675 12 O -0.468657 13 C -0.469157 14 O -0.524883 15 C -0.046527 16 O -0.501573 17 O -0.547134 18 O -0.497349 19 O -0.469357 20 H 0.211486 21 H 0.163060 22 H 0.196612 23 H 0.255850 24 H 0.169990 25 H 0.273263 26 H 0.197262 27 H 0.263847 28 H 0.186235 29 H 0.198064 30 H 0.142544 31 H 0.152787 32 H 0.175164 33 H 0.293960 34 H 0.284817 35 H 0.281851 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136500 2 C 0.560676 3 C 0.274721 4 N -0.367137 5 O -0.523531 6 O -0.582244 7 C 0.231522 8 O -0.205052 9 C 0.626450 10 C 0.217785 11 P 1.175675 12 O -0.204810 13 C 0.057685 14 O -0.524883 15 C 0.281424 16 O -0.207612 17 O -0.262316 18 O -0.497349 19 O -0.187506 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5363.0264 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8270 Y= 6.8901 Z= -0.1639 Tot= 6.9415 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H16N1O9P1\MILO\27-Sep-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetyl_D_glucosa mine_1_phosphate_6921\\0,1\C,0,-1.3669378604,0.5705084115,0.1388671513 \C,0,-0.0782907065,-0.1892011822,0.4569702872\C,0,-1.1964166931,2.0249 317839,0.6571977955\N,0,-1.6986217273,0.5267001015,-1.2645820658\O,0,1 .0295190627,0.4440713348,-0.1832315101\O,0,-0.1267385359,-1.5007461533 ,-0.0287157566\C,0,0.1091743932,2.678294986,0.1622809313\O,0,-1.135541 3401,2.0595601391,2.0837731753\C,0,-2.8822872399,0.0006721205,-1.71087 01145\C,0,1.332376623,1.7465719652,0.3097750803\P,0,1.2235046429,-2.42 7631696,0.0626910711\O,0,-0.1168036202,2.9904589134,-1.211720877\C,0,- 3.0329362423,-0.053994476,-3.2220523001\O,0,-3.7512236251,-0.411731603 3,-0.9512846085\C,0,1.9347548123,1.7036030315,1.7193747196\O,0,0.60030 04838,-3.7757573509,0.6897972781\O,0,2.0338764038,-1.8542168099,1.3215 654819\O,0,1.940950367,-2.622858733,-1.2137657241\O,0,2.9980656921,0.7 425455263,1.6807834293\H,0,-2.2075557103,0.0997161115,0.659459523\H,0, 0.0773641322,-0.2037127935,1.5417836425\H,0,-2.0312267174,2.6293511031 ,0.280283549\H,0,-1.0223898557,0.9020828754,-1.9143195662\H,0,0.268408 9573,3.5948395639,0.7501475909\H,0,-1.9764411011,1.7169779881,2.425749 5525\H,0,2.1242588147,2.1011610841,-0.3621850622\H,0,0.6943168677,3.38 10236345,-1.5726733248\H,0,-4.058637737,0.2156514738,-3.4849847051\H,0 ,-2.8622985826,-1.0834181134,-3.5564287518\H,0,-2.3349473531,0.6016679 609,-3.7519914618\H,0,2.3252682937,2.7020489776,1.9625048309\H,0,1.185 5403236,1.4424896823,2.4731083779\H,0,0.8691117061,-4.5283736503,0.138 6341072\H,0,2.4282116531,-0.9583282274,1.1805926425\H,0,3.3629371339,0 .6554751118,2.5751590408\\Version=IA64L-G03RevC.02\State=1-A\HF=-1379. 1880566\RMSD=5.328e-09\Dipole=0.8297094,2.4062055,0.9900431\PG=C01 [X( C8H16N1O9P1)]\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 35.4 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 07:08:53 2006.