Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20663.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20664. 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_alpha_acetyl_DL_ornithine_3726 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0487 0.0368 0.1107 N 1.4605 -1.2962 -0.0261 C 1.6428 0.5914 1.3198 C -0.5107 0.0586 0.0347 C 1.7065 -1.953 -1.1213 O 2.8493 0.8027 1.3841 O 0.9953 0.8822 2.3149 C -1.1385 1.4744 -0.0389 C 1.5781 -3.3911 -1.1536 O 2.013 -1.3892 -2.1649 C -2.6831 1.4834 -0.0219 N -3.1824 2.8618 -0.0266 H 1.4159 0.6508 -0.7198 H 1.4935 -1.795 0.7653 H -0.8364 -0.4823 -0.8601 H -0.9226 -0.4822 0.8926 H 3.2036 1.1604 2.1075 H -0.7926 1.9666 -0.9521 H -0.7914 2.0727 0.806 H 0.813 -3.6684 -1.8824 H 2.5221 -3.8544 -1.4444 H 1.2764 -3.8102 -0.1907 H -3.0583 0.9874 0.876 H -3.0809 0.9657 -0.8971 H -4.1986 2.8183 0.0678 H -2.8233 3.3085 0.8204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4018 estimate D2E/DX2 ! ! R2 R(1,3) 1.4569 estimate D2E/DX2 ! ! R3 R(1,4) 1.5614 estimate D2E/DX2 ! ! R4 R(1,13) 1.0962 estimate D2E/DX2 ! ! R5 R(2,5) 1.3005 estimate D2E/DX2 ! ! R6 R(2,14) 0.9361 estimate D2E/DX2 ! ! R7 R(3,6) 1.2265 estimate D2E/DX2 ! ! R8 R(3,7) 1.2223 estimate D2E/DX2 ! ! R9 R(4,8) 1.5505 estimate D2E/DX2 ! ! R10 R(4,15) 1.0951 estimate D2E/DX2 ! ! R11 R(4,16) 1.0946 estimate D2E/DX2 ! ! R12 R(5,9) 1.4442 estimate D2E/DX2 ! ! R13 R(5,10) 1.2251 estimate D2E/DX2 ! ! R14 R(6,17) 0.8814 estimate D2E/DX2 ! ! R15 R(8,11) 1.5447 estimate D2E/DX2 ! ! R16 R(8,18) 1.0935 estimate D2E/DX2 ! ! R17 R(8,19) 1.0919 estimate D2E/DX2 ! ! R18 R(9,20) 1.0924 estimate D2E/DX2 ! ! R19 R(9,21) 1.091 estimate D2E/DX2 ! ! R20 R(9,22) 1.0926 estimate D2E/DX2 ! ! R21 R(11,12) 1.4661 estimate D2E/DX2 ! ! R22 R(11,23) 1.0923 estimate D2E/DX2 ! ! R23 R(11,24) 1.0919 estimate D2E/DX2 ! ! R24 R(12,25) 1.0215 estimate D2E/DX2 ! ! R25 R(12,26) 1.0227 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8554 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.572 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.1179 estimate D2E/DX2 ! ! A4 A(3,1,4) 116.254 estimate D2E/DX2 ! ! A5 A(3,1,13) 106.1979 estimate D2E/DX2 ! ! A6 A(4,1,13) 106.8496 estimate D2E/DX2 ! ! A7 A(1,2,5) 128.1678 estimate D2E/DX2 ! ! A8 A(1,2,14) 115.7569 estimate D2E/DX2 ! ! A9 A(5,2,14) 115.8615 estimate D2E/DX2 ! ! A10 A(1,3,6) 120.6782 estimate D2E/DX2 ! ! A11 A(1,3,7) 123.381 estimate D2E/DX2 ! ! A12 A(6,3,7) 115.9388 estimate D2E/DX2 ! ! A13 A(1,4,8) 114.7994 estimate D2E/DX2 ! ! A14 A(1,4,15) 109.2626 estimate D2E/DX2 ! ! A15 A(1,4,16) 109.3159 estimate D2E/DX2 ! ! A16 A(8,4,15) 106.9657 estimate D2E/DX2 ! ! A17 A(8,4,16) 109.6324 estimate D2E/DX2 ! ! A18 A(15,4,16) 106.5259 estimate D2E/DX2 ! ! A19 A(2,5,9) 120.3258 estimate D2E/DX2 ! ! A20 A(2,5,10) 122.1582 estimate D2E/DX2 ! ! A21 A(9,5,10) 117.481 estimate D2E/DX2 ! ! A22 A(3,6,17) 120.5553 estimate D2E/DX2 ! ! A23 A(4,8,11) 114.184 estimate D2E/DX2 ! ! A24 A(4,8,18) 108.8178 estimate D2E/DX2 ! ! A25 A(4,8,19) 109.5659 estimate D2E/DX2 ! ! A26 A(11,8,18) 108.8356 estimate D2E/DX2 ! ! A27 A(11,8,19) 107.8272 estimate D2E/DX2 ! ! A28 A(18,8,19) 107.3971 estimate D2E/DX2 ! ! A29 A(5,9,20) 109.2661 estimate D2E/DX2 ! ! A30 A(5,9,21) 110.603 estimate D2E/DX2 ! ! A31 A(5,9,22) 112.7551 estimate D2E/DX2 ! ! A32 A(20,9,21) 108.6854 estimate D2E/DX2 ! ! A33 A(20,9,22) 107.2878 estimate D2E/DX2 ! ! A34 A(21,9,22) 108.1147 estimate D2E/DX2 ! ! A35 A(8,11,12) 110.2423 estimate D2E/DX2 ! ! A36 A(8,11,23) 110.4803 estimate D2E/DX2 ! ! A37 A(8,11,24) 110.6531 estimate D2E/DX2 ! ! A38 A(12,11,23) 108.2161 estimate D2E/DX2 ! ! A39 A(12,11,24) 108.6106 estimate D2E/DX2 ! ! A40 A(23,11,24) 108.5701 estimate D2E/DX2 ! ! A41 A(11,12,25) 107.3659 estimate D2E/DX2 ! ! A42 A(11,12,26) 106.7641 estimate D2E/DX2 ! ! A43 A(25,12,26) 106.9401 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -145.6559 estimate D2E/DX2 ! ! D2 D(3,1,2,14) 39.924 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 87.5842 estimate D2E/DX2 ! ! D4 D(4,1,2,14) -86.8359 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -29.0472 estimate D2E/DX2 ! ! D6 D(13,1,2,14) 156.5328 estimate D2E/DX2 ! ! D7 D(2,1,3,6) 69.5085 estimate D2E/DX2 ! ! D8 D(2,1,3,7) -111.0215 estimate D2E/DX2 ! ! D9 D(4,1,3,6) -168.8796 estimate D2E/DX2 ! ! D10 D(4,1,3,7) 10.5903 estimate D2E/DX2 ! ! D11 D(13,1,3,6) -50.2048 estimate D2E/DX2 ! ! D12 D(13,1,3,7) 129.2652 estimate D2E/DX2 ! ! D13 D(2,1,4,8) -171.5184 estimate D2E/DX2 ! ! D14 D(2,1,4,15) -51.3877 estimate D2E/DX2 ! ! D15 D(2,1,4,16) 64.8298 estimate D2E/DX2 ! ! D16 D(3,1,4,8) 66.1926 estimate D2E/DX2 ! ! D17 D(3,1,4,15) -173.6768 estimate D2E/DX2 ! ! D18 D(3,1,4,16) -57.4592 estimate D2E/DX2 ! ! D19 D(13,1,4,8) -52.1262 estimate D2E/DX2 ! ! D20 D(13,1,4,15) 68.0045 estimate D2E/DX2 ! ! D21 D(13,1,4,16) -175.778 estimate D2E/DX2 ! ! D22 D(1,2,5,9) -154.1894 estimate D2E/DX2 ! ! D23 D(1,2,5,10) 23.6042 estimate D2E/DX2 ! ! D24 D(14,2,5,9) 20.2257 estimate D2E/DX2 ! ! D25 D(14,2,5,10) -161.9807 estimate D2E/DX2 ! ! D26 D(1,3,6,17) 178.181 estimate D2E/DX2 ! ! D27 D(7,3,6,17) -1.3268 estimate D2E/DX2 ! ! D28 D(1,4,8,11) -176.2671 estimate D2E/DX2 ! ! D29 D(1,4,8,18) 61.9342 estimate D2E/DX2 ! ! D30 D(1,4,8,19) -55.2176 estimate D2E/DX2 ! ! D31 D(15,4,8,11) 62.3398 estimate D2E/DX2 ! ! D32 D(15,4,8,18) -59.459 estimate D2E/DX2 ! ! D33 D(15,4,8,19) -176.6108 estimate D2E/DX2 ! ! D34 D(16,4,8,11) -52.7839 estimate D2E/DX2 ! ! D35 D(16,4,8,18) -174.5826 estimate D2E/DX2 ! ! D36 D(16,4,8,19) 68.2656 estimate D2E/DX2 ! ! D37 D(2,5,9,20) 118.6698 estimate D2E/DX2 ! ! D38 D(2,5,9,21) -121.7284 estimate D2E/DX2 ! ! D39 D(2,5,9,22) -0.538 estimate D2E/DX2 ! ! D40 D(10,5,9,20) -59.2248 estimate D2E/DX2 ! ! D41 D(10,5,9,21) 60.377 estimate D2E/DX2 ! ! D42 D(10,5,9,22) -178.4326 estimate D2E/DX2 ! ! D43 D(4,8,11,12) 177.1618 estimate D2E/DX2 ! ! D44 D(4,8,11,23) 57.598 estimate D2E/DX2 ! ! D45 D(4,8,11,24) -62.6724 estimate D2E/DX2 ! ! D46 D(18,8,11,12) -61.0493 estimate D2E/DX2 ! ! D47 D(18,8,11,23) 179.3869 estimate D2E/DX2 ! ! D48 D(18,8,11,24) 59.1165 estimate D2E/DX2 ! ! D49 D(19,8,11,12) 55.1531 estimate D2E/DX2 ! ! D50 D(19,8,11,23) -64.4106 estimate D2E/DX2 ! ! D51 D(19,8,11,24) 175.319 estimate D2E/DX2 ! ! D52 D(8,11,12,25) -175.1256 estimate D2E/DX2 ! ! D53 D(8,11,12,26) -60.7295 estimate D2E/DX2 ! ! D54 D(23,11,12,25) -54.1982 estimate D2E/DX2 ! ! D55 D(23,11,12,26) 60.1979 estimate D2E/DX2 ! ! D56 D(24,11,12,25) 63.4852 estimate D2E/DX2 ! ! D57 D(24,11,12,26) 177.8813 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 135 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.401850 0.000000 3 C 1.456866 2.325449 0.000000 4 C 1.561403 2.392657 2.563771 0.000000 5 C 2.431014 1.300525 3.526613 3.209182 0.000000 6 O 2.334590 2.884928 1.226550 3.696507 3.895755 7 O 2.361366 3.231427 1.222311 2.854061 4.511279 8 C 2.621625 3.798841 3.218910 1.550497 4.583960 9 C 3.691777 2.381951 4.688518 4.204233 1.444182 10 O 2.853367 2.210966 4.025290 3.647386 1.225118 11 C 4.004568 4.989551 4.616193 2.598573 5.682087 12 N 5.089370 6.232615 5.500006 3.872941 6.948526 13 H 1.096158 2.067370 2.053042 2.152152 2.650552 14 H 1.995455 0.936058 2.454519 2.826027 1.905149 15 H 2.183007 2.575605 3.471488 1.095135 2.949157 16 H 2.183289 2.680629 2.813609 1.094586 3.623702 17 H 3.145359 3.691278 1.838567 4.393915 4.728606 18 H 2.871247 4.071830 3.603315 2.166496 4.651601 19 H 2.830954 4.136778 2.895439 2.174924 5.114709 20 H 4.213847 3.080980 5.393380 4.395223 2.078512 21 H 4.441923 3.111745 5.308400 5.166932 2.094020 22 H 3.865501 2.526100 4.667970 4.267569 2.121366 23 H 4.284481 5.142778 4.738577 2.839141 5.944618 24 H 4.351105 5.147732 5.231452 2.880453 5.611441 25 H 5.939086 6.997381 6.375621 4.606262 7.684365 26 H 5.118601 6.345925 5.251484 4.065377 7.209207 6 7 8 9 10 6 O 0.000000 7 O 2.076060 0.000000 8 C 4.287034 3.231745 0.000000 9 C 5.063974 5.534550 5.682918 0.000000 10 O 4.254318 5.124800 4.759415 2.284616 0.000000 11 C 5.748708 4.399171 1.544720 6.572619 5.907422 12 N 6.527739 5.182144 2.470335 7.939222 7.045247 13 H 2.550315 3.072435 2.768917 4.068347 2.570300 14 H 2.994854 3.133187 4.273539 2.497373 3.003436 15 H 4.502449 3.911216 2.143434 3.791711 3.262522 16 H 4.014943 2.750066 2.177749 4.347658 4.334594 17 H 0.881354 2.235397 4.853809 5.830367 5.115798 18 H 4.480617 3.878891 1.093546 5.862233 4.539126 19 H 3.898948 2.624189 1.091924 6.269583 5.354966 20 H 5.899769 6.193426 5.801313 1.092439 2.591247 21 H 5.458576 6.236893 6.616006 1.091030 2.618304 22 H 5.121802 5.326881 5.812210 1.092632 3.209562 23 H 5.932286 4.302694 2.181706 6.692290 6.372863 24 H 6.355920 5.190310 2.183621 6.383869 5.753320 25 H 7.447697 5.981182 3.343900 8.568473 7.827642 26 H 6.226972 4.764679 2.634553 8.255522 7.373615 11 12 13 14 15 11 C 0.000000 12 N 1.466052 0.000000 13 H 4.240529 5.149117 0.000000 14 H 5.367642 6.646573 2.862426 0.000000 15 H 2.824333 4.169106 2.525164 3.129463 0.000000 16 H 2.792714 4.139319 3.058121 2.752669 1.754818 17 H 6.268326 6.944792 3.383665 3.668833 5.275103 18 H 2.161653 2.714604 2.581233 4.724971 2.451019 19 H 2.147376 2.651939 3.036781 4.492386 3.050564 20 H 6.498093 7.877228 4.513382 3.314064 3.730530 21 H 7.590107 8.925179 4.695269 3.190912 4.794996 22 H 6.612740 8.026420 4.494433 2.241004 3.998367 23 H 1.092252 2.084098 4.762178 5.335999 3.179764 24 H 1.091894 2.088844 4.511298 5.595549 2.671302 25 H 2.021570 1.021502 6.069677 7.359962 4.802015 26 H 2.014973 1.022694 5.235112 6.684573 4.598045 16 17 18 19 20 16 H 0.000000 17 H 4.604307 0.000000 18 H 3.068622 5.097129 0.000000 19 H 2.559732 4.299560 1.761299 0.000000 20 H 4.567801 6.704594 5.932675 6.539252 0.000000 21 H 5.357169 6.182933 6.716669 7.153607 1.774109 22 H 4.133367 5.805402 6.183196 6.314881 1.759743 23 H 2.592530 6.384192 3.071511 2.514282 6.653736 24 H 3.155582 6.968534 2.498228 3.060688 6.132549 25 H 4.722899 7.855035 3.656012 3.565091 8.425953 26 H 4.241141 6.526445 3.011012 2.378240 8.318951 21 22 23 24 25 21 H 0.000000 22 H 1.767904 0.000000 23 H 7.743910 6.553201 0.000000 24 H 7.411242 6.503406 1.773377 0.000000 25 H 9.590593 8.601131 2.303403 2.369053 0.000000 26 H 9.220074 8.276820 2.333628 2.916312 1.642606 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448199 0.391990 0.225394 2 7 0 -1.660802 -0.043986 -0.326604 3 6 0 -0.300960 1.818847 -0.029283 4 6 0 0.682078 -0.529460 -0.332623 5 6 0 -2.464976 -0.961557 0.123655 6 8 0 -1.021968 2.633362 0.537405 7 8 0 0.532032 2.283077 -0.793914 8 6 0 2.070450 -0.328332 0.327689 9 6 0 -3.339008 -1.672438 -0.779881 10 8 0 -2.488087 -1.285921 1.304827 11 6 0 3.197338 -1.181157 -0.295987 12 7 0 4.479463 -0.875039 0.345696 13 1 0 -0.445295 0.273994 1.315179 14 1 0 -1.883026 0.320763 -1.159538 15 1 0 0.403402 -1.577183 -0.177910 16 1 0 0.765145 -0.385877 -1.414567 17 1 0 -0.915739 3.497484 0.400311 18 1 0 1.993219 -0.568961 1.391632 19 1 0 2.363492 0.720711 0.250659 20 1 0 -3.095073 -2.736990 -0.754427 21 1 0 -4.381665 -1.545605 -0.484710 22 1 0 -3.236410 -1.340493 -1.815801 23 1 0 3.290623 -0.969456 -1.363458 24 1 0 2.989704 -2.245632 -0.169436 25 1 0 5.202017 -1.398419 -0.151753 26 1 0 4.662825 0.117320 0.179850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1365765 0.4939998 0.3805641 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.0485933108 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) 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) = -610.302548213 A.U. after 15 cycles Convg = 0.6754D-08 -V/T = 2.0070 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20782 -19.12339 -19.09470 -14.36245 -14.30539 Alpha occ. eigenvalues -- -10.32097 -10.27576 -10.24353 -10.20180 -10.19182 Alpha occ. eigenvalues -- -10.18852 -10.17803 -1.17701 -1.04048 -1.01259 Alpha occ. eigenvalues -- -0.95623 -0.87578 -0.81133 -0.75960 -0.74172 Alpha occ. eigenvalues -- -0.69664 -0.64162 -0.61630 -0.58936 -0.56023 Alpha occ. eigenvalues -- -0.50265 -0.49128 -0.48389 -0.48097 -0.46232 Alpha occ. eigenvalues -- -0.45984 -0.44975 -0.43821 -0.41326 -0.40613 Alpha occ. eigenvalues -- -0.38950 -0.38810 -0.36966 -0.35888 -0.34459 Alpha occ. eigenvalues -- -0.33642 -0.33455 -0.31555 -0.26799 -0.25398 Alpha occ. eigenvalues -- -0.23880 -0.22746 Alpha virt. eigenvalues -- 0.00486 0.02612 0.07537 0.08367 0.08761 Alpha virt. eigenvalues -- 0.10217 0.12358 0.13331 0.13904 0.15655 Alpha virt. eigenvalues -- 0.16629 0.17462 0.18027 0.18979 0.19220 Alpha virt. eigenvalues -- 0.20427 0.21463 0.22644 0.24145 0.25823 Alpha virt. eigenvalues -- 0.26343 0.27957 0.30882 0.32884 0.37222 Alpha virt. eigenvalues -- 0.38776 0.44819 0.50324 0.51198 0.52841 Alpha virt. eigenvalues -- 0.54529 0.56088 0.57339 0.57986 0.58652 Alpha virt. eigenvalues -- 0.59173 0.60243 0.61844 0.63790 0.66002 Alpha virt. eigenvalues -- 0.66468 0.67925 0.69293 0.70104 0.73257 Alpha virt. eigenvalues -- 0.73805 0.77957 0.79421 0.79958 0.80684 Alpha virt. eigenvalues -- 0.82094 0.82866 0.85099 0.85414 0.85861 Alpha virt. eigenvalues -- 0.87005 0.89340 0.90258 0.90509 0.92171 Alpha virt. eigenvalues -- 0.92448 0.93037 0.94056 0.94416 0.94986 Alpha virt. eigenvalues -- 0.95788 0.96589 0.97634 0.98522 1.02608 Alpha virt. eigenvalues -- 1.02893 1.03155 1.06150 1.08894 1.13030 Alpha virt. eigenvalues -- 1.14141 1.15652 1.18345 1.21523 1.27435 Alpha virt. eigenvalues -- 1.30486 1.32753 1.35241 1.39206 1.40974 Alpha virt. eigenvalues -- 1.44081 1.46146 1.48024 1.53741 1.55218 Alpha virt. eigenvalues -- 1.57093 1.65225 1.65937 1.67801 1.71294 Alpha virt. eigenvalues -- 1.73356 1.75432 1.78675 1.81997 1.83117 Alpha virt. eigenvalues -- 1.83607 1.85925 1.86794 1.88257 1.88717 Alpha virt. eigenvalues -- 1.90648 1.92048 1.94133 1.94659 1.96815 Alpha virt. eigenvalues -- 1.97100 1.99163 2.02652 2.04923 2.07053 Alpha virt. eigenvalues -- 2.08453 2.10352 2.12093 2.15650 2.18426 Alpha virt. eigenvalues -- 2.21520 2.24378 2.25347 2.26027 2.31288 Alpha virt. eigenvalues -- 2.37177 2.37668 2.38831 2.39881 2.43530 Alpha virt. eigenvalues -- 2.47552 2.49883 2.53945 2.59692 2.61082 Alpha virt. eigenvalues -- 2.62269 2.64965 2.66985 2.72365 2.76714 Alpha virt. eigenvalues -- 2.81491 2.86271 2.88903 2.94001 2.95824 Alpha virt. eigenvalues -- 3.00910 3.07348 3.19549 3.26651 3.78850 Alpha virt. eigenvalues -- 3.93259 4.07761 4.08557 4.14945 4.18818 Alpha virt. eigenvalues -- 4.23960 4.36020 4.38467 4.46464 4.53030 Alpha virt. eigenvalues -- 4.68251 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.019341 2 N -0.567024 3 C 0.500563 4 C -0.247144 5 C 0.578883 6 O -0.467184 7 O -0.496581 8 C -0.272106 9 C -0.529315 10 O -0.516225 11 C -0.139783 12 N -0.712308 13 H 0.197503 14 H 0.324868 15 H 0.148966 16 H 0.141064 17 H 0.417740 18 H 0.149387 19 H 0.150212 20 H 0.196569 21 H 0.188744 22 H 0.132509 23 H 0.117287 24 H 0.139249 25 H 0.292489 26 H 0.290975 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.178162 2 N -0.242156 3 C 0.500563 4 C 0.042886 5 C 0.578883 6 O -0.049444 7 O -0.496581 8 C 0.027493 9 C -0.011493 10 O -0.516225 11 C 0.116754 12 N -0.128843 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2958.8629 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6734 Y= 1.6132 Z= -3.3732 Tot= 3.7992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.141058570 RMS 0.022297013 Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00818 0.01337 Eigenvalues --- 0.01504 0.01667 0.01928 0.02143 0.02216 Eigenvalues --- 0.03008 0.03227 0.03322 0.03986 0.04384 Eigenvalues --- 0.04572 0.04700 0.04729 0.04963 0.05341 Eigenvalues --- 0.05346 0.07087 0.07515 0.07844 0.08487 Eigenvalues --- 0.08622 0.09130 0.12328 0.12429 0.12572 Eigenvalues --- 0.15964 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17562 0.18817 0.21954 Eigenvalues --- 0.21960 0.21976 0.22012 0.24987 0.25000 Eigenvalues --- 0.25000 0.25000 0.26704 0.27609 0.28105 Eigenvalues --- 0.34111 0.34226 0.34288 0.34406 0.34510 Eigenvalues --- 0.34532 0.34554 0.34591 0.34595 0.34694 Eigenvalues --- 0.36217 0.37359 0.39017 0.43911 0.44099 Eigenvalues --- 0.45315 0.60959 0.67048 0.76514 0.92539 Eigenvalues --- 0.93151 0.943661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=8.553D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.841D-01. Angle between NR and scaled steps= 42.80 degrees. Angle between quadratic step and forces= 19.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05133847 RMS(Int)= 0.00086013 Iteration 2 RMS(Cart)= 0.00161530 RMS(Int)= 0.00005940 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00005938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64911 0.04511 0.00000 0.06118 0.06118 2.71029 R2 2.75308 0.04011 0.00000 0.06098 0.06098 2.81406 R3 2.95062 -0.00988 0.00000 -0.01792 -0.01792 2.93270 R4 2.07144 0.00188 0.00000 0.00300 0.00300 2.07444 R5 2.45764 0.07741 0.00000 0.08109 0.08109 2.53873 R6 1.76889 0.08634 0.00000 0.09660 0.09660 1.86550 R7 2.31784 0.14106 0.00000 0.11662 0.11662 2.43447 R8 2.30983 0.02635 0.00000 0.02146 0.02146 2.33129 R9 2.93001 -0.00746 0.00000 -0.01332 -0.01332 2.91669 R10 2.06950 0.00057 0.00000 0.00090 0.00090 2.07041 R11 2.06847 0.00157 0.00000 0.00251 0.00251 2.07097 R12 2.72911 0.05163 0.00000 0.07656 0.07656 2.80567 R13 2.31514 0.02035 0.00000 0.01674 0.01674 2.33188 R14 1.66552 0.11445 0.00000 0.10908 0.10908 1.77459 R15 2.91910 -0.00910 0.00000 -0.01610 -0.01610 2.90300 R16 2.06650 0.00277 0.00000 0.00441 0.00441 2.07091 R17 2.06344 0.00339 0.00000 0.00538 0.00538 2.06882 R18 2.06441 0.00063 0.00000 0.00100 0.00100 2.06541 R19 2.06175 0.00189 0.00000 0.00300 0.00300 2.06475 R20 2.06477 0.00465 0.00000 0.00739 0.00739 2.07216 R21 2.77044 0.00962 0.00000 0.01488 0.01488 2.78532 R22 2.06406 0.00796 0.00000 0.01265 0.01265 2.07670 R23 2.06338 0.00331 0.00000 0.00526 0.00526 2.06864 R24 1.93036 -0.00189 0.00000 -0.00260 -0.00260 1.92775 R25 1.93261 -0.00221 0.00000 -0.00306 -0.00306 1.92955 A1 1.89989 0.00200 0.00000 0.00520 0.00547 1.90535 A2 1.87749 0.01460 0.00000 0.03151 0.03162 1.90910 A3 1.93937 -0.00996 0.00000 -0.02385 -0.02396 1.91541 A4 2.02902 -0.01578 0.00000 -0.03292 -0.03295 1.99607 A5 1.85350 0.00572 0.00000 0.01156 0.01156 1.86506 A6 1.86488 0.00248 0.00000 0.00627 0.00640 1.87127 A7 2.23695 -0.01627 0.00000 -0.03226 -0.03225 2.20470 A8 2.02034 0.00583 0.00000 0.01096 0.01096 2.03130 A9 2.02216 0.01043 0.00000 0.02134 0.02134 2.04350 A10 2.10623 -0.04124 0.00000 -0.07720 -0.07720 2.02903 A11 2.15341 -0.00913 0.00000 -0.01708 -0.01709 2.13632 A12 2.02351 0.05038 0.00000 0.09432 0.09431 2.11783 A13 2.00363 -0.00107 0.00000 -0.00243 -0.00242 2.00121 A14 1.90699 -0.00573 0.00000 -0.01508 -0.01507 1.89193 A15 1.90792 0.00012 0.00000 -0.00054 -0.00054 1.90738 A16 1.86690 0.00550 0.00000 0.01390 0.01387 1.88077 A17 1.91345 0.00026 0.00000 0.00121 0.00119 1.91464 A18 1.85923 0.00111 0.00000 0.00351 0.00344 1.86267 A19 2.10008 -0.01619 0.00000 -0.03030 -0.03030 2.06978 A20 2.13206 0.00089 0.00000 0.00166 0.00166 2.13372 A21 2.05043 0.01529 0.00000 0.02863 0.02863 2.07906 A22 2.10409 -0.03175 0.00000 -0.07149 -0.07149 2.03260 A23 1.99289 -0.00540 0.00000 -0.01084 -0.01083 1.98206 A24 1.89923 0.00335 0.00000 0.00745 0.00743 1.90666 A25 1.91229 0.00036 0.00000 0.00017 0.00017 1.91246 A26 1.89954 -0.00014 0.00000 -0.00128 -0.00127 1.89827 A27 1.88194 0.00297 0.00000 0.00638 0.00638 1.88832 A28 1.87443 -0.00096 0.00000 -0.00151 -0.00151 1.87292 A29 1.90705 -0.00289 0.00000 -0.00692 -0.00693 1.90012 A30 1.93039 -0.00047 0.00000 -0.00131 -0.00134 1.92905 A31 1.96795 0.00646 0.00000 0.01524 0.01523 1.98318 A32 1.89692 -0.00166 0.00000 -0.00512 -0.00515 1.89177 A33 1.87253 -0.00039 0.00000 -0.00036 -0.00034 1.87218 A34 1.88696 -0.00128 0.00000 -0.00210 -0.00213 1.88483 A35 1.92409 -0.00324 0.00000 -0.00591 -0.00590 1.91819 A36 1.92824 -0.00479 0.00000 -0.01195 -0.01195 1.91630 A37 1.93126 0.00065 0.00000 -0.00058 -0.00062 1.93064 A38 1.88873 0.01022 0.00000 0.02659 0.02660 1.91533 A39 1.89561 -0.00090 0.00000 -0.00292 -0.00295 1.89267 A40 1.89491 -0.00165 0.00000 -0.00448 -0.00456 1.89035 A41 1.87389 0.00614 0.00000 0.01392 0.01387 1.88776 A42 1.86338 0.00591 0.00000 0.01342 0.01337 1.87676 A43 1.86646 -0.00451 0.00000 -0.00988 -0.01000 1.85645 D1 -2.54218 -0.00279 0.00000 -0.00374 -0.00365 -2.54582 D2 0.69681 -0.00340 0.00000 -0.00577 -0.00567 0.69113 D3 1.52863 0.00581 0.00000 0.01284 0.01264 1.54127 D4 -1.51557 0.00519 0.00000 0.01081 0.01061 -1.50496 D5 -0.50697 -0.00035 0.00000 -0.00026 -0.00015 -0.50712 D6 2.73201 -0.00097 0.00000 -0.00228 -0.00218 2.72983 D7 1.21315 -0.00647 0.00000 -0.01615 -0.01613 1.19703 D8 -1.93769 -0.00494 0.00000 -0.01120 -0.01124 -1.94893 D9 -2.94751 0.00326 0.00000 0.00632 0.00635 -2.94115 D10 0.18484 0.00478 0.00000 0.01127 0.01124 0.19607 D11 -0.87624 0.00105 0.00000 0.00283 0.00286 -0.87338 D12 2.25610 0.00257 0.00000 0.00777 0.00775 2.26385 D13 -2.99356 0.00111 0.00000 0.00359 0.00341 -2.99015 D14 -0.89689 0.00326 0.00000 0.00877 0.00860 -0.88829 D15 1.13149 0.00144 0.00000 0.00419 0.00402 1.13552 D16 1.15528 -0.00213 0.00000 -0.00532 -0.00522 1.15006 D17 -3.03123 0.00002 0.00000 -0.00014 -0.00003 -3.03126 D18 -1.00285 -0.00180 0.00000 -0.00472 -0.00461 -1.00746 D19 -0.90977 -0.00158 0.00000 -0.00448 -0.00442 -0.91419 D20 1.18690 0.00057 0.00000 0.00070 0.00077 1.18767 D21 -3.06790 -0.00125 0.00000 -0.00388 -0.00380 -3.07171 D22 -2.69111 -0.00738 0.00000 -0.02352 -0.02352 -2.71463 D23 0.41197 -0.00730 0.00000 -0.02347 -0.02346 0.38851 D24 0.35300 -0.00699 0.00000 -0.02199 -0.02200 0.33101 D25 -2.82710 -0.00690 0.00000 -0.02194 -0.02193 -2.84903 D26 3.10985 0.00125 0.00000 0.00413 0.00422 3.11407 D27 -0.02316 0.00010 0.00000 0.00003 -0.00005 -0.02321 D28 -3.07644 -0.00198 0.00000 -0.00523 -0.00525 -3.08169 D29 1.08096 -0.00061 0.00000 -0.00172 -0.00172 1.07924 D30 -0.96373 -0.00158 0.00000 -0.00428 -0.00429 -0.96801 D31 1.08803 0.00200 0.00000 0.00543 0.00544 1.09347 D32 -1.03775 0.00337 0.00000 0.00894 0.00897 -1.02878 D33 -3.08244 0.00240 0.00000 0.00638 0.00640 -3.07604 D34 -0.92125 -0.00239 0.00000 -0.00677 -0.00680 -0.92805 D35 -3.04704 -0.00102 0.00000 -0.00326 -0.00327 -3.05031 D36 1.19146 -0.00200 0.00000 -0.00582 -0.00584 1.18562 D37 2.07118 0.00149 0.00000 0.00393 0.00391 2.07509 D38 -2.12456 -0.00267 0.00000 -0.00755 -0.00755 -2.13211 D39 -0.00939 -0.00017 0.00000 -0.00062 -0.00061 -0.01000 D40 -1.03367 0.00168 0.00000 0.00440 0.00438 -1.02928 D41 1.05378 -0.00248 0.00000 -0.00709 -0.00708 1.04670 D42 -3.11424 0.00002 0.00000 -0.00016 -0.00014 -3.11437 D43 3.09206 0.00312 0.00000 0.00919 0.00917 3.10123 D44 1.00528 -0.00446 0.00000 -0.01248 -0.01247 0.99280 D45 -1.09384 0.00031 0.00000 0.00133 0.00130 -1.09254 D46 -1.06551 0.00367 0.00000 0.01048 0.01048 -1.05503 D47 3.13089 -0.00391 0.00000 -0.01118 -0.01116 3.11973 D48 1.03178 0.00086 0.00000 0.00262 0.00261 1.03439 D49 0.96260 0.00406 0.00000 0.01147 0.01147 0.97407 D50 -1.12418 -0.00352 0.00000 -0.01020 -0.01018 -1.13435 D51 3.05989 0.00125 0.00000 0.00360 0.00360 3.06349 D52 -3.05652 -0.00068 0.00000 -0.00338 -0.00340 -3.05992 D53 -1.05993 -0.00013 0.00000 -0.00172 -0.00167 -1.06160 D54 -0.94594 -0.00211 0.00000 -0.00492 -0.00498 -0.95091 D55 1.05065 -0.00155 0.00000 -0.00326 -0.00324 1.04741 D56 1.10803 0.00109 0.00000 0.00286 0.00283 1.11086 D57 3.10461 0.00165 0.00000 0.00452 0.00456 3.10918 Item Value Threshold Converged? Maximum Force 0.141059 0.002500 NO RMS Force 0.022297 0.001667 NO Maximum Displacement 0.185157 0.010000 NO RMS Displacement 0.051209 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434223 0.000000 3 C 1.489136 2.382660 0.000000 4 C 1.551918 2.437802 2.555951 0.000000 5 C 2.478761 1.343436 3.614264 3.279674 0.000000 6 O 2.361020 2.903056 1.288263 3.717629 3.922162 7 O 2.389204 3.291255 1.233666 2.825181 4.605460 8 C 2.605672 3.832630 3.186062 1.543448 4.632155 9 C 3.769235 2.432715 4.798008 4.320746 1.484696 10 O 2.884963 2.257630 4.099452 3.687390 1.233977 11 C 3.975585 5.012322 4.568790 2.576405 5.724946 12 N 5.068272 6.261575 5.454551 3.858684 6.988966 13 H 1.097745 2.079862 2.090647 2.149872 2.654811 14 H 2.071208 0.987178 2.534183 2.908154 1.996743 15 H 2.163835 2.602219 3.469124 1.095612 3.000457 16 H 2.175520 2.726105 2.793463 1.095912 3.712144 17 H 3.214077 3.758020 1.902511 4.446960 4.812708 18 H 2.862805 4.106926 3.586958 2.167517 4.686553 19 H 2.818838 4.168495 2.845770 2.170959 5.163367 20 H 4.289627 3.129816 5.498940 4.518790 2.109145 21 H 4.519802 3.166567 5.423909 5.276414 2.129730 22 H 3.949811 2.573045 4.780021 4.401690 2.170653 23 H 4.241410 5.147983 4.671990 2.801761 5.981647 24 H 4.318383 5.164609 5.192557 2.856915 5.644381 25 H 5.923224 7.034725 6.333502 4.599097 7.736758 26 H 5.115042 6.391479 5.214979 4.067562 7.267618 6 7 8 9 10 6 O 0.000000 7 O 2.198841 0.000000 8 C 4.292024 3.177905 0.000000 9 C 5.112919 5.652767 5.784824 0.000000 10 O 4.264999 5.198274 4.769863 2.347384 0.000000 11 C 5.748905 4.318065 1.536200 6.675548 5.910485 12 N 6.528945 5.107796 2.464568 8.041720 7.038863 13 H 2.555682 3.111390 2.761497 4.112113 2.559384 14 H 3.045908 3.211902 4.346843 2.563530 3.102823 15 H 4.512069 3.885563 2.148079 3.896313 3.291154 16 H 4.043887 2.700011 2.173401 4.482742 4.391896 17 H 0.939075 2.358113 4.881943 5.931083 5.187361 18 H 4.479227 3.848125 1.095880 5.952610 4.535224 19 H 3.901591 2.558654 1.094772 6.367754 5.365708 20 H 5.951716 6.300438 5.917663 1.092967 2.651341 21 H 5.502832 6.366394 6.705962 1.092618 2.682865 22 H 5.181101 5.455674 5.936470 1.096541 3.272706 23 H 5.927464 4.197065 2.170501 6.785905 6.374386 24 H 6.353386 5.117622 2.177737 6.479481 5.748912 25 H 7.455345 5.905238 3.342975 8.686558 7.831270 26 H 6.243490 4.703508 2.640810 8.374075 7.382492 11 12 13 14 15 11 C 0.000000 12 N 1.473929 0.000000 13 H 4.220724 5.134164 0.000000 14 H 5.425839 6.714380 2.925542 0.000000 15 H 2.816103 4.166282 2.511057 3.194444 0.000000 16 H 2.773341 4.129465 3.057055 2.824638 1.758518 17 H 6.287882 6.958617 3.441395 3.751478 5.324866 18 H 2.154965 2.700615 2.577856 4.805109 2.461253 19 H 2.146762 2.654405 3.034569 4.559654 3.055837 20 H 6.618507 7.997285 4.563455 3.375605 3.850389 21 H 7.682666 9.014097 4.734134 3.264145 4.892632 22 H 6.743264 8.159661 4.545240 2.285575 4.116272 23 H 1.098945 2.115257 4.732720 5.367268 3.155546 24 H 1.094675 2.095613 4.485648 5.649525 2.657668 25 H 2.037255 1.020124 6.058056 7.434614 4.807256 26 H 2.030195 1.021075 5.235620 6.767899 4.609231 16 17 18 19 20 16 H 0.000000 17 H 4.656487 0.000000 18 H 3.071251 5.124628 0.000000 19 H 2.554566 4.313093 1.764495 0.000000 20 H 4.706160 6.809041 6.040090 6.650170 0.000000 21 H 5.489255 6.280176 6.792319 7.239698 1.772542 22 H 4.293563 5.910166 6.293233 6.436037 1.763095 23 H 2.549308 6.394209 3.066392 2.510972 6.762714 24 H 3.137242 6.993133 2.492315 3.062583 6.248071 25 H 4.721774 7.873214 3.644834 3.569475 8.562266 26 H 4.248399 6.546881 3.004277 2.392175 8.452322 21 22 23 24 25 21 H 0.000000 22 H 1.770986 0.000000 23 H 7.831138 6.675591 0.000000 24 H 7.497654 6.625569 1.778148 0.000000 25 H 9.696379 8.752927 2.350184 2.386652 0.000000 26 H 9.324774 8.427808 2.375943 2.928304 1.634099 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425459 0.383741 0.204330 2 7 0 -1.686015 -0.011558 -0.354003 3 6 0 -0.213741 1.836323 -0.046083 4 6 0 0.695496 -0.532410 -0.354756 5 6 0 -2.520487 -0.939652 0.143108 6 8 0 -0.989597 2.643494 0.591212 7 8 0 0.655725 2.254788 -0.814749 8 6 0 2.070943 -0.353544 0.322283 9 6 0 -3.465866 -1.613701 -0.782224 10 8 0 -2.498985 -1.276469 1.330032 11 6 0 3.180427 -1.211028 -0.305154 12 7 0 4.464993 -0.937406 0.363788 13 1 0 -0.443253 0.247695 1.293467 14 1 0 -1.922941 0.384707 -1.226562 15 1 0 0.389348 -1.575594 -0.219081 16 1 0 0.791155 -0.369691 -1.434291 17 1 0 -0.843548 3.560791 0.453017 18 1 0 1.986477 -0.608712 1.384690 19 1 0 2.375384 0.696353 0.262640 20 1 0 -3.253791 -2.685892 -0.785010 21 1 0 -4.496593 -1.467048 -0.450699 22 1 0 -3.390527 -1.264297 -1.818874 23 1 0 3.264558 -0.984500 -1.377202 24 1 0 2.952906 -2.276176 -0.195568 25 1 0 5.194227 -1.459323 -0.122497 26 1 0 4.678737 0.051560 0.226476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1300956 0.4846226 0.3762202 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 731.8601737874 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.349257857 A.U. after 13 cycles Convg = 0.7113D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.048720599 RMS 0.008237139 Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00818 0.01337 Eigenvalues --- 0.01504 0.01667 0.01988 0.02133 0.02220 Eigenvalues --- 0.03008 0.03245 0.03373 0.03986 0.04412 Eigenvalues --- 0.04626 0.04713 0.04738 0.04832 0.05293 Eigenvalues --- 0.05403 0.07082 0.07417 0.07885 0.08390 Eigenvalues --- 0.08596 0.09043 0.12259 0.12412 0.12542 Eigenvalues --- 0.15677 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.17809 0.18703 0.21821 Eigenvalues --- 0.21946 0.21961 0.21963 0.24535 0.24987 Eigenvalues --- 0.25000 0.26651 0.27159 0.27639 0.28149 Eigenvalues --- 0.34113 0.34225 0.34288 0.34405 0.34515 Eigenvalues --- 0.34532 0.34559 0.34593 0.34599 0.34694 Eigenvalues --- 0.36249 0.37068 0.39300 0.43911 0.44100 Eigenvalues --- 0.45415 0.61770 0.65663 0.73955 0.86711 Eigenvalues --- 0.93385 1.004801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.56344 -0.56344 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.10753033 RMS(Int)= 0.00437844 Iteration 2 RMS(Cart)= 0.00718753 RMS(Int)= 0.00011969 Iteration 3 RMS(Cart)= 0.00002645 RMS(Int)= 0.00011884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71029 0.01676 0.01978 0.00376 0.02354 2.73383 R2 2.81406 0.02044 0.01972 0.01714 0.03685 2.85091 R3 2.93270 -0.00645 -0.00580 -0.01050 -0.01630 2.91640 R4 2.07444 -0.00000 0.00097 -0.00165 -0.00068 2.07375 R5 2.53873 0.02585 0.02622 0.00092 0.02715 2.56587 R6 1.86550 0.02355 0.03124 -0.00677 0.02447 1.88997 R7 2.43447 0.04872 0.03771 0.00322 0.04093 2.47539 R8 2.33129 -0.01552 0.00694 -0.02282 -0.01588 2.31541 R9 2.91669 -0.00409 -0.00431 -0.00514 -0.00945 2.90724 R10 2.07041 0.00053 0.00029 0.00089 0.00118 2.07158 R11 2.07097 0.00072 0.00081 0.00053 0.00134 2.07231 R12 2.80567 0.02038 0.02476 0.00753 0.03229 2.83796 R13 2.33188 -0.00594 0.00541 -0.01203 -0.00662 2.32526 R14 1.77459 0.03421 0.03527 -0.00333 0.03194 1.80654 R15 2.90300 -0.00437 -0.00521 -0.00422 -0.00943 2.89357 R16 2.07091 0.00135 0.00143 0.00112 0.00255 2.07346 R17 2.06882 0.00130 0.00174 0.00045 0.00219 2.07101 R18 2.06541 0.00050 0.00032 0.00075 0.00107 2.06648 R19 2.06475 0.00090 0.00097 0.00071 0.00168 2.06643 R20 2.07216 0.00074 0.00239 -0.00211 0.00028 2.07244 R21 2.78532 0.00231 0.00481 -0.00218 0.00263 2.78795 R22 2.07670 0.00374 0.00409 0.00283 0.00692 2.08362 R23 2.06864 0.00138 0.00170 0.00072 0.00242 2.07106 R24 1.92775 -0.00070 -0.00084 -0.00015 -0.00099 1.92676 R25 1.92955 -0.00091 -0.00099 -0.00036 -0.00135 1.92820 A1 1.90535 0.00018 0.00177 -0.00386 -0.00200 1.90335 A2 1.90910 0.00853 0.01022 0.01782 0.02816 1.93726 A3 1.91541 -0.00676 -0.00775 -0.03687 -0.04478 1.87064 A4 1.99607 -0.00780 -0.01065 -0.00507 -0.01572 1.98035 A5 1.86506 0.00317 0.00374 0.00721 0.01079 1.87585 A6 1.87127 0.00229 0.00207 0.01853 0.02093 1.89221 A7 2.20470 -0.01189 -0.01043 -0.02576 -0.03622 2.16848 A8 2.03130 0.00535 0.00354 0.01452 0.01803 2.04933 A9 2.04350 0.00655 0.00690 0.01250 0.01937 2.06287 A10 2.02903 -0.01812 -0.02496 -0.01513 -0.04024 1.98879 A11 2.13632 0.00692 -0.00553 0.03590 0.03022 2.16654 A12 2.11783 0.01120 0.03050 -0.02066 0.00969 2.12752 A13 2.00121 -0.00082 -0.00078 -0.00342 -0.00418 1.99702 A14 1.89193 -0.00376 -0.00487 -0.01955 -0.02438 1.86755 A15 1.90738 0.00005 -0.00017 -0.00143 -0.00159 1.90580 A16 1.88077 0.00350 0.00449 0.01114 0.01548 1.89625 A17 1.91464 0.00046 0.00039 0.00698 0.00731 1.92194 A18 1.86267 0.00068 0.00111 0.00686 0.00776 1.87043 A19 2.06978 -0.01005 -0.00980 -0.01648 -0.02628 2.04350 A20 2.13372 0.00011 0.00054 -0.00067 -0.00013 2.13359 A21 2.07906 0.00994 0.00926 0.01721 0.02646 2.10552 A22 2.03260 -0.02513 -0.02312 -0.07999 -0.10311 1.92949 A23 1.98206 -0.00356 -0.00350 -0.00747 -0.01097 1.97109 A24 1.90666 0.00223 0.00240 0.00619 0.00855 1.91522 A25 1.91246 0.00036 0.00006 0.00079 0.00085 1.91332 A26 1.89827 -0.00011 -0.00041 -0.00324 -0.00362 1.89465 A27 1.88832 0.00186 0.00206 0.00413 0.00619 1.89451 A28 1.87292 -0.00067 -0.00049 -0.00010 -0.00060 1.87232 A29 1.90012 -0.00246 -0.00224 -0.00986 -0.01217 1.88795 A30 1.92905 -0.00108 -0.00043 -0.00625 -0.00676 1.92228 A31 1.98318 0.00211 0.00493 0.00230 0.00722 1.99040 A32 1.89177 -0.00068 -0.00167 -0.00642 -0.00824 1.88353 A33 1.87218 0.00129 -0.00011 0.01034 0.01025 1.88243 A34 1.88483 0.00080 -0.00069 0.01000 0.00930 1.89412 A35 1.91819 -0.00103 -0.00191 0.00377 0.00164 1.91983 A36 1.91630 -0.00304 -0.00386 -0.00290 -0.00725 1.90905 A37 1.93064 0.00004 -0.00020 -0.01303 -0.01340 1.91724 A38 1.91533 0.00667 0.00860 0.03908 0.04767 1.96299 A39 1.89267 -0.00125 -0.00095 -0.01304 -0.01399 1.87868 A40 1.89035 -0.00128 -0.00147 -0.01371 -0.01525 1.87509 A41 1.88776 0.00360 0.00449 0.00911 0.01353 1.90129 A42 1.87676 0.00307 0.00432 0.00657 0.01083 1.88759 A43 1.85645 -0.00253 -0.00324 -0.00391 -0.00728 1.84917 D1 -2.54582 -0.00043 -0.00118 0.03474 0.03349 -2.51233 D2 0.69113 -0.00104 -0.00183 0.01761 0.01571 0.70684 D3 1.54127 0.00347 0.00409 0.03161 0.03539 1.57666 D4 -1.50496 0.00285 0.00343 0.01448 0.01761 -1.48735 D5 -0.50712 -0.00037 -0.00005 0.02016 0.02048 -0.48664 D6 2.72983 -0.00098 -0.00071 0.00303 0.00270 2.73253 D7 1.19703 -0.00442 -0.00521 -0.02606 -0.03138 1.16565 D8 -1.94893 -0.00323 -0.00363 0.00442 0.00076 -1.94817 D9 -2.94115 0.00133 0.00205 -0.00932 -0.00734 -2.94850 D10 0.19607 0.00253 0.00363 0.02115 0.02479 0.22087 D11 -0.87338 0.00173 0.00093 0.01569 0.01667 -0.85670 D12 2.26385 0.00292 0.00251 0.04616 0.04881 2.31266 D13 -2.99015 0.00084 0.00110 0.06886 0.06974 -2.92042 D14 -0.88829 0.00205 0.00278 0.06666 0.06927 -0.81902 D15 1.13552 0.00080 0.00130 0.06327 0.06439 1.19991 D16 1.15006 -0.00037 -0.00169 0.06387 0.06217 1.21223 D17 -3.03126 0.00083 -0.00001 0.06166 0.06171 -2.96956 D18 -1.00746 -0.00041 -0.00149 0.05827 0.05683 -0.95063 D19 -0.91419 -0.00124 -0.00143 0.04527 0.04396 -0.87023 D20 1.18767 -0.00004 0.00025 0.04306 0.04350 1.23117 D21 -3.07171 -0.00128 -0.00123 0.03967 0.03862 -3.03309 D22 -2.71463 -0.00671 -0.00761 -0.12367 -0.13128 -2.84591 D23 0.38851 -0.00657 -0.00759 -0.12164 -0.12923 0.25929 D24 0.33101 -0.00615 -0.00711 -0.10636 -0.11346 0.21754 D25 -2.84903 -0.00602 -0.00709 -0.10432 -0.11141 -2.96044 D26 3.11407 0.00120 0.00137 0.02358 0.02481 3.13887 D27 -0.02321 0.00003 -0.00002 -0.00670 -0.00658 -0.02979 D28 -3.08169 -0.00147 -0.00170 -0.06152 -0.06327 3.13823 D29 1.07924 -0.00053 -0.00056 -0.05679 -0.05735 1.02188 D30 -0.96801 -0.00123 -0.00139 -0.06072 -0.06213 -1.03015 D31 1.09347 0.00132 0.00176 -0.04244 -0.04062 1.05285 D32 -1.02878 0.00226 0.00290 -0.03771 -0.03471 -1.06349 D33 -3.07604 0.00157 0.00207 -0.04164 -0.03949 -3.11552 D34 -0.92805 -0.00166 -0.00220 -0.06043 -0.06270 -0.99075 D35 -3.05031 -0.00072 -0.00106 -0.05569 -0.05678 -3.10709 D36 1.18562 -0.00141 -0.00189 -0.05962 -0.06156 1.12406 D37 2.07509 0.00108 0.00127 -0.00120 -0.00001 2.07509 D38 -2.13211 -0.00191 -0.00244 -0.01888 -0.02126 -2.15337 D39 -0.01000 -0.00018 -0.00020 -0.00889 -0.00907 -0.01907 D40 -1.02928 0.00115 0.00142 -0.00280 -0.00145 -1.03074 D41 1.04670 -0.00184 -0.00229 -0.02047 -0.02270 1.02399 D42 -3.11437 -0.00011 -0.00004 -0.01048 -0.01051 -3.12489 D43 3.10123 0.00247 0.00297 0.06218 0.06507 -3.11689 D44 0.99280 -0.00321 -0.00403 0.01322 0.00927 1.00207 D45 -1.09254 0.00028 0.00042 0.04019 0.04054 -1.05199 D46 -1.05503 0.00285 0.00339 0.06274 0.06609 -0.98894 D47 3.11973 -0.00282 -0.00361 0.01378 0.01029 3.13003 D48 1.03439 0.00067 0.00085 0.04075 0.04157 1.07596 D49 0.97407 0.00301 0.00371 0.06313 0.06679 1.04086 D50 -1.13435 -0.00267 -0.00329 0.01417 0.01099 -1.12337 D51 3.06349 0.00082 0.00116 0.04114 0.04226 3.10575 D52 -3.05992 -0.00087 -0.00110 -0.03630 -0.03761 -3.09753 D53 -1.06160 -0.00048 -0.00054 -0.03301 -0.03367 -1.09527 D54 -0.95091 -0.00104 -0.00161 -0.01264 -0.01405 -0.96496 D55 1.04741 -0.00065 -0.00105 -0.00935 -0.01011 1.03730 D56 1.11086 0.00048 0.00092 -0.01452 -0.01372 1.09714 D57 3.10918 0.00088 0.00148 -0.01122 -0.00978 3.09939 Item Value Threshold Converged? Maximum Force 0.048721 0.002500 NO RMS Force 0.008237 0.001667 NO Maximum Displacement 0.442825 0.010000 NO RMS Displacement 0.108952 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446682 0.000000 3 C 1.508638 2.407050 0.000000 4 C 1.543293 2.464675 2.551853 0.000000 5 C 2.479367 1.357801 3.631645 3.315570 0.000000 6 O 2.365641 2.885475 1.309921 3.716486 3.878496 7 O 2.419029 3.322808 1.225264 2.851477 4.639227 8 C 2.590714 3.841333 3.200876 1.538448 4.613442 9 C 3.798941 2.440446 4.815772 4.443792 1.501784 10 O 2.847314 2.267274 4.099052 3.637239 1.230473 11 C 3.951832 5.014029 4.587014 2.558788 5.698952 12 N 5.053548 6.262488 5.510551 3.847253 6.928338 13 H 1.097383 2.057903 2.115351 2.157783 2.589276 14 H 2.103720 1.000127 2.579719 2.950167 2.031512 15 H 2.138436 2.581508 3.456429 1.096235 3.004161 16 H 2.167292 2.783853 2.755837 1.096621 3.808288 17 H 3.204489 3.737250 1.873236 4.415758 4.783864 18 H 2.830892 4.081931 3.589110 2.170404 4.614974 19 H 2.832301 4.208187 2.885252 2.168046 5.173210 20 H 4.336576 3.132312 5.535162 4.664662 2.115536 21 H 4.523672 3.180174 5.420992 5.366493 2.140542 22 H 3.994262 2.575223 4.796914 4.572886 2.190903 23 H 4.230489 5.177037 4.694014 2.781194 6.001237 24 H 4.249051 5.103599 5.170606 2.808200 5.556478 25 H 5.914959 7.044858 6.401345 4.594344 7.683949 26 H 5.160796 6.463401 5.332526 4.099102 7.276992 6 7 8 9 10 6 O 0.000000 7 O 2.216607 0.000000 8 C 4.308594 3.260912 0.000000 9 C 5.028934 5.704040 5.864111 0.000000 10 O 4.238895 5.198051 4.637562 2.377564 0.000000 11 C 5.772665 4.416985 1.531210 6.777041 5.746880 12 N 6.590025 5.273030 2.462990 8.104096 6.818904 13 H 2.550320 3.152484 2.747112 4.073379 2.459285 14 H 3.052576 3.261030 4.392969 2.565873 3.138317 15 H 4.494164 3.898257 2.155700 3.997730 3.221986 16 H 4.023432 2.673659 2.174864 4.685860 4.397607 17 H 0.955979 2.297725 4.879372 5.851786 5.187695 18 H 4.468973 3.918674 1.097228 5.970622 4.348697 19 H 3.956153 2.669911 1.095929 6.459523 5.271598 20 H 5.896935 6.369825 6.031365 1.093533 2.677580 21 H 5.386143 6.398117 6.732513 1.093506 2.705776 22 H 5.077250 5.518996 6.084021 1.096688 3.298218 23 H 5.965851 4.290968 2.163528 6.941904 6.259373 24 H 6.328965 5.174124 2.164570 6.524849 5.526842 25 H 7.529208 6.087379 3.346846 8.769884 7.606873 26 H 6.374512 4.932881 2.664748 8.500675 7.232869 11 12 13 14 15 11 C 0.000000 12 N 1.475320 0.000000 13 H 4.190325 5.094926 0.000000 14 H 5.471106 6.776573 2.928177 0.000000 15 H 2.792055 4.134961 2.518374 3.171103 0.000000 16 H 2.787317 4.156736 3.060286 2.897810 1.764649 17 H 6.293347 7.020000 3.446665 3.741879 5.286411 18 H 2.148907 2.665856 2.541709 4.816698 2.491638 19 H 2.147844 2.688957 3.048113 4.641820 3.063064 20 H 6.748433 8.083738 4.564316 3.350424 3.983796 21 H 7.735668 9.013643 4.644063 3.304262 4.963735 22 H 6.940006 8.332339 4.521292 2.265515 4.258741 23 H 1.102606 2.153096 4.716201 5.440383 3.119658 24 H 1.095956 2.087499 4.417277 5.622472 2.594753 25 H 2.047540 1.019598 6.019530 7.510765 4.772544 26 H 2.038530 1.020361 5.250221 6.908955 4.619079 16 17 18 19 20 16 H 0.000000 17 H 4.584392 0.000000 18 H 3.078804 5.112409 0.000000 19 H 2.534344 4.340917 1.766124 0.000000 20 H 4.922779 6.754654 6.106987 6.770854 0.000000 21 H 5.673670 6.179690 6.739748 7.282346 1.768435 22 H 4.558540 5.796365 6.374256 6.589984 1.770299 23 H 2.557106 6.401682 3.061580 2.503888 6.935717 24 H 3.129282 6.957349 2.489983 3.058460 6.326697 25 H 4.767805 7.947942 3.612231 3.608190 8.663107 26 H 4.310399 6.675475 2.984816 2.455858 8.596795 21 22 23 24 25 21 H 0.000000 22 H 1.777788 0.000000 23 H 7.955316 6.932985 0.000000 24 H 7.494763 6.766933 1.772285 0.000000 25 H 9.720410 8.961132 2.410692 2.382093 0.000000 26 H 9.392033 8.663254 2.424455 2.927685 1.628643 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409703 0.368494 0.164702 2 7 0 -1.686936 -0.038329 -0.379414 3 6 0 -0.250430 1.858088 -0.013427 4 6 0 0.741746 -0.451128 -0.455085 5 6 0 -2.468914 -1.012366 0.152926 6 8 0 -1.088743 2.571197 0.696925 7 8 0 0.561139 2.377082 -0.770575 8 6 0 2.088795 -0.307773 0.274113 9 6 0 -3.548184 -1.578600 -0.724519 10 8 0 -2.289725 -1.450714 1.288622 11 6 0 3.204996 -1.138011 -0.365732 12 7 0 4.454870 -0.979829 0.401968 13 1 0 -0.437635 0.166619 1.242995 14 1 0 -1.977201 0.383993 -1.238276 15 1 0 0.437679 -1.503945 -0.425911 16 1 0 0.853013 -0.175476 -1.510648 17 1 0 -0.944072 3.504595 0.549499 18 1 0 1.978498 -0.618597 1.320599 19 1 0 2.395263 0.744428 0.277687 20 1 0 -3.354254 -2.646542 -0.857585 21 1 0 -4.522455 -1.471441 -0.239681 22 1 0 -3.601706 -1.120053 -1.719302 23 1 0 3.319440 -0.844611 -1.422405 24 1 0 2.936010 -2.200284 -0.347170 25 1 0 5.196258 -1.504730 -0.061070 26 1 0 4.734403 0.000406 0.355743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1103817 0.4867273 0.3752715 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 729.8568408116 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.362608063 A.U. after 13 cycles Convg = 0.7772D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031846882 RMS 0.004500327 Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00241 0.00816 0.01337 Eigenvalues --- 0.01502 0.01646 0.01995 0.02117 0.02206 Eigenvalues --- 0.02596 0.03297 0.03428 0.03985 0.04414 Eigenvalues --- 0.04569 0.04707 0.04731 0.04749 0.05222 Eigenvalues --- 0.05477 0.07206 0.07380 0.07986 0.08292 Eigenvalues --- 0.08588 0.09034 0.12175 0.12383 0.12657 Eigenvalues --- 0.15617 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16297 0.18032 0.18432 0.21277 Eigenvalues --- 0.21913 0.21950 0.22056 0.24712 0.24988 Eigenvalues --- 0.25190 0.26656 0.27111 0.27602 0.28203 Eigenvalues --- 0.34107 0.34225 0.34289 0.34410 0.34482 Eigenvalues --- 0.34531 0.34572 0.34590 0.34595 0.34696 Eigenvalues --- 0.36058 0.37190 0.39180 0.43916 0.44100 Eigenvalues --- 0.45319 0.61386 0.64607 0.72087 0.85323 Eigenvalues --- 0.93434 1.006331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.02764 -1.02764 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.16092471 RMS(Int)= 0.00667879 Iteration 2 RMS(Cart)= 0.01185101 RMS(Int)= 0.00019077 Iteration 3 RMS(Cart)= 0.00005205 RMS(Int)= 0.00018794 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018794 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73383 0.00784 0.01787 0.00217 0.02004 2.75388 R2 2.85091 0.00955 0.02798 0.00363 0.03161 2.88252 R3 2.91640 -0.00300 -0.01237 -0.00158 -0.01395 2.90245 R4 2.07375 -0.00034 -0.00052 -0.00165 -0.00217 2.07159 R5 2.56587 0.01144 0.02061 0.00129 0.02190 2.58777 R6 1.88997 0.01003 0.01858 -0.00028 0.01830 1.90826 R7 2.47539 0.03185 0.03107 0.01919 0.05025 2.52564 R8 2.31541 -0.01049 -0.01205 -0.00731 -0.01936 2.29605 R9 2.90724 -0.00246 -0.00717 -0.00389 -0.01106 2.89618 R10 2.07158 0.00023 0.00089 0.00004 0.00094 2.07252 R11 2.07231 0.00023 0.00102 -0.00033 0.00068 2.07300 R12 2.83796 0.00994 0.02451 0.00445 0.02896 2.86692 R13 2.32526 -0.00565 -0.00503 -0.00557 -0.01059 2.31467 R14 1.80654 0.01817 0.02425 0.00749 0.03174 1.83828 R15 2.89357 -0.00113 -0.00716 0.00407 -0.00308 2.89048 R16 2.07346 0.00028 0.00193 -0.00131 0.00063 2.07409 R17 2.07101 0.00128 0.00166 0.00310 0.00476 2.07577 R18 2.06648 0.00045 0.00081 0.00107 0.00188 2.06836 R19 2.06643 0.00027 0.00127 -0.00052 0.00075 2.06718 R20 2.07244 -0.00034 0.00021 -0.00305 -0.00284 2.06960 R21 2.78795 -0.00148 0.00200 -0.01053 -0.00854 2.77941 R22 2.08362 0.00165 0.00525 0.00022 0.00547 2.08910 R23 2.07106 0.00098 0.00184 0.00164 0.00348 2.07454 R24 1.92676 -0.00023 -0.00075 0.00023 -0.00052 1.92624 R25 1.92820 -0.00007 -0.00102 0.00108 0.00005 1.92826 A1 1.90335 -0.00020 -0.00152 -0.00624 -0.00766 1.89570 A2 1.93726 0.00466 0.02137 0.00725 0.02862 1.96588 A3 1.87064 -0.00312 -0.03399 0.00349 -0.03089 1.83974 A4 1.98035 -0.00425 -0.01194 -0.00926 -0.02104 1.95930 A5 1.87585 0.00155 0.00819 -0.00209 0.00591 1.88176 A6 1.89221 0.00128 0.01589 0.00740 0.02368 1.91589 A7 2.16848 -0.00735 -0.02749 -0.01558 -0.04323 2.12525 A8 2.04933 0.00373 0.01369 0.01160 0.02512 2.07445 A9 2.06287 0.00364 0.01470 0.00522 0.01977 2.08264 A10 1.98879 -0.00771 -0.03055 0.00216 -0.02905 1.95974 A11 2.16654 0.00160 0.02294 -0.00484 0.01744 2.18397 A12 2.12752 0.00612 0.00736 0.00478 0.01147 2.13899 A13 1.99702 -0.00205 -0.00318 -0.01267 -0.01591 1.98111 A14 1.86755 -0.00056 -0.01851 0.01959 0.00123 1.86878 A15 1.90580 0.00045 -0.00120 -0.00512 -0.00649 1.89930 A16 1.89625 0.00192 0.01175 0.00900 0.02068 1.91693 A17 1.92194 0.00036 0.00555 -0.01045 -0.00516 1.91678 A18 1.87043 -0.00001 0.00589 0.00150 0.00724 1.87767 A19 2.04350 -0.00523 -0.01995 -0.00554 -0.02557 2.01793 A20 2.13359 0.00031 -0.00010 0.00173 0.00155 2.13514 A21 2.10552 0.00493 0.02009 0.00452 0.02453 2.13005 A22 1.92949 -0.01061 -0.07827 0.00054 -0.07773 1.85177 A23 1.97109 -0.00142 -0.00833 0.00135 -0.00697 1.96412 A24 1.91522 0.00106 0.00649 0.00213 0.00860 1.92382 A25 1.91332 -0.00016 0.00065 -0.00482 -0.00416 1.90916 A26 1.89465 -0.00012 -0.00275 0.00116 -0.00156 1.89309 A27 1.89451 0.00103 0.00470 0.00278 0.00747 1.90198 A28 1.87232 -0.00035 -0.00045 -0.00276 -0.00321 1.86911 A29 1.88795 -0.00045 -0.00924 0.00665 -0.00269 1.88526 A30 1.92228 -0.00112 -0.00513 -0.00777 -0.01301 1.90928 A31 1.99040 0.00048 0.00548 -0.00452 0.00096 1.99136 A32 1.88353 -0.00046 -0.00625 -0.00203 -0.00850 1.87503 A33 1.88243 0.00078 0.00778 0.00539 0.01317 1.89560 A34 1.89412 0.00075 0.00706 0.00263 0.00968 1.90381 A35 1.91983 -0.00010 0.00125 0.00269 0.00373 1.92356 A36 1.90905 -0.00104 -0.00550 0.00084 -0.00517 1.90388 A37 1.91724 -0.00019 -0.01017 0.00343 -0.00690 1.91034 A38 1.96299 0.00206 0.03619 -0.01531 0.02086 1.98385 A39 1.87868 -0.00017 -0.01062 0.00946 -0.00112 1.87755 A40 1.87509 -0.00058 -0.01158 -0.00077 -0.01245 1.86264 A41 1.90129 0.00141 0.01027 -0.00073 0.00945 1.91074 A42 1.88759 0.00192 0.00822 0.00611 0.01424 1.90183 A43 1.84917 -0.00122 -0.00553 0.00068 -0.00504 1.84413 D1 -2.51233 0.00005 0.02542 0.03606 0.06129 -2.45104 D2 0.70684 -0.00048 0.01192 0.01662 0.02833 0.73517 D3 1.57666 0.00237 0.02686 0.04733 0.07386 1.65051 D4 -1.48735 0.00184 0.01337 0.02789 0.04089 -1.44646 D5 -0.48664 0.00010 0.01555 0.03226 0.04838 -0.43825 D6 2.73253 -0.00044 0.00205 0.01283 0.01542 2.74796 D7 1.16565 -0.00162 -0.02382 0.03819 0.01421 1.17987 D8 -1.94817 -0.00224 0.00058 -0.04692 -0.04647 -1.99464 D9 -2.94850 0.00126 -0.00557 0.03627 0.03067 -2.91783 D10 0.22087 0.00065 0.01882 -0.04883 -0.03002 0.19085 D11 -0.85670 0.00132 0.01266 0.03843 0.05124 -0.80546 D12 2.31266 0.00071 0.03705 -0.04667 -0.00944 2.30322 D13 -2.92042 -0.00054 0.05294 -0.20673 -0.15408 -3.07449 D14 -0.81902 0.00021 0.05258 -0.18941 -0.13709 -0.95611 D15 1.19991 0.00013 0.04888 -0.17979 -0.13124 1.06866 D16 1.21223 -0.00071 0.04720 -0.19720 -0.15000 1.06223 D17 -2.96956 0.00004 0.04684 -0.17988 -0.13302 -3.10257 D18 -0.95063 -0.00004 0.04314 -0.17026 -0.12717 -1.07780 D19 -0.87023 -0.00087 0.03337 -0.19384 -0.16016 -1.03039 D20 1.23117 -0.00012 0.03302 -0.17653 -0.14318 1.08799 D21 -3.03309 -0.00020 0.02931 -0.16691 -0.13733 3.11277 D22 -2.84591 -0.00478 -0.09965 -0.09839 -0.19793 -3.04385 D23 0.25929 -0.00440 -0.09810 -0.07582 -0.17400 0.08529 D24 0.21754 -0.00424 -0.08613 -0.07857 -0.16462 0.05292 D25 -2.96044 -0.00386 -0.08457 -0.05600 -0.14069 -3.10113 D26 3.13887 0.00016 0.01883 -0.03538 -0.01657 3.12231 D27 -0.02979 0.00069 -0.00500 0.04742 0.04244 0.01265 D28 3.13823 -0.00026 -0.04803 0.03954 -0.00859 3.12964 D29 1.02188 0.00009 -0.04354 0.03563 -0.00797 1.01391 D30 -1.03015 -0.00002 -0.04717 0.04057 -0.00666 -1.03681 D31 1.05285 0.00040 -0.03083 0.01634 -0.01442 1.03844 D32 -1.06349 0.00076 -0.02635 0.01243 -0.01381 -1.07729 D33 -3.11552 0.00065 -0.02997 0.01738 -0.01249 -3.12802 D34 -0.99075 -0.00091 -0.04759 0.01519 -0.03245 -1.02319 D35 -3.10709 -0.00055 -0.04310 0.01128 -0.03183 -3.13892 D36 1.12406 -0.00066 -0.04673 0.01622 -0.03052 1.09354 D37 2.07509 0.00075 -0.00001 0.00841 0.00838 2.08346 D38 -2.15337 -0.00070 -0.01614 0.00547 -0.01051 -2.16388 D39 -0.01907 -0.00022 -0.00688 -0.00023 -0.00704 -0.02611 D40 -1.03074 0.00047 -0.00110 -0.01372 -0.01497 -1.04571 D41 1.02399 -0.00098 -0.01723 -0.01665 -0.03386 0.99013 D42 -3.12489 -0.00050 -0.00798 -0.02235 -0.03040 3.12790 D43 -3.11689 0.00049 0.04939 -0.05602 -0.00671 -3.12360 D44 1.00207 -0.00133 0.00704 -0.03915 -0.03202 0.97006 D45 -1.05199 0.00010 0.03078 -0.04072 -0.01003 -1.06202 D46 -0.98894 0.00083 0.05017 -0.05161 -0.00148 -0.99042 D47 3.13003 -0.00100 0.00781 -0.03473 -0.02679 3.10324 D48 1.07596 0.00043 0.03155 -0.03631 -0.00480 1.07116 D49 1.04086 0.00090 0.05070 -0.05275 -0.00210 1.03876 D50 -1.12337 -0.00092 0.00834 -0.03587 -0.02740 -1.15077 D51 3.10575 0.00051 0.03208 -0.03745 -0.00542 3.10033 D52 -3.09753 -0.00050 -0.02855 -0.01125 -0.04004 -3.13756 D53 -1.09527 -0.00019 -0.02556 -0.00760 -0.03329 -1.12856 D54 -0.96496 -0.00048 -0.01066 -0.01881 -0.02927 -0.99423 D55 1.03730 -0.00017 -0.00768 -0.01515 -0.02252 1.01477 D56 1.09714 -0.00010 -0.01041 -0.02262 -0.03315 1.06398 D57 3.09939 0.00020 -0.00743 -0.01896 -0.02640 3.07299 Item Value Threshold Converged? Maximum Force 0.031847 0.002500 NO RMS Force 0.004500 0.001667 NO Maximum Displacement 0.574994 0.010000 NO RMS Displacement 0.161283 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457289 0.000000 3 C 1.525363 2.422722 0.000000 4 C 1.535911 2.491116 2.541794 0.000000 5 C 2.469855 1.369388 3.625324 3.361159 0.000000 6 O 2.378899 2.893430 1.336513 3.716319 3.830278 7 O 2.436407 3.355327 1.215018 2.847816 4.659450 8 C 2.566282 3.858792 3.076021 1.532593 4.687561 9 C 3.818176 2.444054 4.793339 4.597744 1.517108 10 O 2.800857 2.273715 4.081510 3.593154 1.224868 11 C 3.926825 5.036591 4.487830 2.546637 5.787187 12 N 5.027283 6.284347 5.364926 3.834981 7.032420 13 H 1.096237 2.043135 2.133480 2.167926 2.518463 14 H 2.136320 1.009809 2.624467 2.985141 2.061432 15 H 2.133294 2.670643 3.461576 1.096731 3.115827 16 H 2.156286 2.747525 2.787984 1.096982 3.792194 17 H 3.205676 3.747672 1.858379 4.387667 4.755255 18 H 2.808065 4.142294 3.426152 2.171774 4.744753 19 H 2.805578 4.173646 2.721800 2.161727 5.195897 20 H 4.402894 3.140115 5.560839 4.884869 2.127636 21 H 4.491127 3.182221 5.346790 5.459891 2.144851 22 H 4.021965 2.567290 4.762765 4.768923 2.204033 23 H 4.196286 5.148087 4.632881 2.750630 6.023298 24 H 4.220405 5.160047 5.086658 2.794830 5.679811 25 H 5.892423 7.071096 6.282224 4.585242 7.787905 26 H 5.165192 6.483071 5.206139 4.110649 7.376300 6 7 8 9 10 6 O 0.000000 7 O 2.238348 0.000000 8 C 4.209629 3.066334 0.000000 9 C 4.905889 5.741822 6.035972 0.000000 10 O 4.210814 5.178013 4.665102 2.402860 0.000000 11 C 5.692871 4.263780 1.529578 7.016797 5.757434 12 N 6.462247 5.028398 2.461175 8.345610 6.876569 13 H 2.536897 3.164970 2.808611 4.015049 2.365023 14 H 3.105086 3.331481 4.387087 2.567337 3.164321 15 H 4.497028 3.916078 2.166138 4.283037 3.178576 16 H 4.066813 2.761620 2.166218 4.777565 4.301731 17 H 0.972774 2.261869 4.714174 5.744022 5.181488 18 H 4.312218 3.669141 1.097560 6.196056 4.448046 19 H 3.838527 2.381698 1.098448 6.530366 5.291669 20 H 5.824240 6.455173 6.322004 1.094528 2.712103 21 H 5.195702 6.384238 6.824788 1.093905 2.714628 22 H 4.922443 5.567060 6.265217 1.095185 3.314640 23 H 5.931346 4.214707 2.160438 7.107434 6.201419 24 H 6.251001 5.058514 2.159465 6.851097 5.533009 25 H 7.424481 5.890897 3.348756 9.036768 7.643280 26 H 6.276666 4.681764 2.690561 8.697798 7.314061 11 12 13 14 15 11 C 0.000000 12 N 1.470803 0.000000 13 H 4.225437 5.157873 0.000000 14 H 5.476087 6.764131 2.936815 0.000000 15 H 2.790218 4.137477 2.475155 3.286589 0.000000 16 H 2.783351 4.143644 3.065018 2.868130 1.770042 17 H 6.146715 6.798759 3.438906 3.792425 5.272118 18 H 2.146568 2.665153 2.604451 4.852782 2.517072 19 H 2.153795 2.695360 3.150035 4.562129 3.070099 20 H 7.116415 8.479842 4.575688 3.318763 4.343425 21 H 7.901091 9.172096 4.505972 3.346187 5.176595 22 H 7.216136 8.586141 4.467221 2.244431 4.612908 23 H 1.105502 2.165817 4.739324 5.392949 3.083602 24 H 1.097798 2.084123 4.407974 5.681899 2.589497 25 H 2.049893 1.019321 6.068426 7.511035 4.768018 26 H 2.044514 1.020389 5.371993 6.877420 4.641360 16 17 18 19 20 16 H 0.000000 17 H 4.608677 0.000000 18 H 3.077044 4.882129 0.000000 19 H 2.511107 4.135569 1.766327 0.000000 20 H 5.051250 6.691014 6.477426 6.956928 0.000000 21 H 5.732127 6.013840 6.869384 7.278293 1.764076 22 H 4.710192 5.647583 6.592252 6.643790 1.778341 23 H 2.530664 6.315630 3.059511 2.517903 7.197847 24 H 3.138946 6.825116 2.480539 3.061429 6.792425 25 H 4.769137 7.756977 3.604184 3.627211 9.082654 26 H 4.306628 6.471053 3.015844 2.492364 8.938686 21 22 23 24 25 21 H 0.000000 22 H 1.783060 0.000000 23 H 8.065865 7.149409 0.000000 24 H 7.743073 7.153385 1.767955 0.000000 25 H 9.908203 9.258933 2.443426 2.373051 0.000000 26 H 9.510301 8.853276 2.443452 2.931774 1.625344 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402124 0.279097 0.146765 2 7 0 -1.693374 -0.046106 -0.445354 3 6 0 -0.153305 1.774875 -0.018974 4 6 0 0.742325 -0.568359 -0.428629 5 6 0 -2.549552 -0.941014 0.138874 6 8 0 -0.995310 2.512674 0.711059 7 8 0 0.724367 2.266402 -0.700416 8 6 0 2.093954 -0.308808 0.245591 9 6 0 -3.794812 -1.275343 -0.660608 10 8 0 -2.321113 -1.450246 1.229195 11 6 0 3.213611 -1.175730 -0.332701 12 7 0 4.479109 -0.903775 0.365738 13 1 0 -0.512983 0.074179 1.217958 14 1 0 -1.943510 0.372856 -1.329445 15 1 0 0.459212 -1.620311 -0.301888 16 1 0 0.820197 -0.373564 -1.505365 17 1 0 -0.747648 3.440066 0.553272 18 1 0 2.024195 -0.504435 1.323321 19 1 0 2.363695 0.749306 0.126331 20 1 0 -3.784748 -2.349719 -0.869429 21 1 0 -4.681862 -1.067488 -0.055160 22 1 0 -3.874901 -0.735485 -1.610118 23 1 0 3.266606 -1.016167 -1.425343 24 1 0 2.971594 -2.235522 -0.179627 25 1 0 5.217554 -1.483970 -0.030604 26 1 0 4.758313 0.060471 0.182798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104509 0.4714125 0.3731649 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.3003274961 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.367867218 A.U. after 13 cycles Convg = 0.9208D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012338984 RMS 0.001671723 Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.22D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00231 0.00302 0.00812 0.01326 Eigenvalues --- 0.01493 0.01561 0.02008 0.02132 0.02231 Eigenvalues --- 0.02494 0.03452 0.03569 0.03985 0.04349 Eigenvalues --- 0.04578 0.04584 0.04752 0.04773 0.05098 Eigenvalues --- 0.05503 0.07300 0.07400 0.08075 0.08238 Eigenvalues --- 0.08422 0.09043 0.12137 0.12271 0.12692 Eigenvalues --- 0.15694 0.15992 0.16000 0.16000 0.16006 Eigenvalues --- 0.16028 0.16551 0.18014 0.19604 0.21125 Eigenvalues --- 0.21895 0.21946 0.22836 0.24365 0.25002 Eigenvalues --- 0.25155 0.26720 0.27305 0.27954 0.28412 Eigenvalues --- 0.34088 0.34226 0.34286 0.34404 0.34447 Eigenvalues --- 0.34531 0.34573 0.34591 0.34695 0.34729 Eigenvalues --- 0.35709 0.37004 0.39217 0.43916 0.44100 Eigenvalues --- 0.45209 0.61119 0.63824 0.71371 0.84449 Eigenvalues --- 0.93436 1.006371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.604 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01857 -0.01857 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.17048474 RMS(Int)= 0.01792899 Iteration 2 RMS(Cart)= 0.05294636 RMS(Int)= 0.00077037 Iteration 3 RMS(Cart)= 0.00129095 RMS(Int)= 0.00018558 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00018558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75388 0.00181 0.00031 0.01203 0.01234 2.76622 R2 2.88252 0.00363 0.00050 0.02150 0.02199 2.90451 R3 2.90245 0.00187 -0.00022 0.00038 0.00016 2.90262 R4 2.07159 -0.00044 -0.00003 -0.00234 -0.00237 2.06922 R5 2.58777 0.00209 0.00034 0.01235 0.01269 2.60046 R6 1.90826 0.00033 0.00029 0.00846 0.00874 1.91700 R7 2.52564 0.01234 0.00079 0.03705 0.03784 2.56348 R8 2.29605 -0.00142 -0.00030 -0.01014 -0.01044 2.28561 R9 2.89618 0.00190 -0.00017 0.00081 0.00063 2.89682 R10 2.07252 -0.00011 0.00001 0.00009 0.00011 2.07263 R11 2.07300 0.00044 0.00001 0.00128 0.00129 2.07429 R12 2.86692 0.00190 0.00045 0.01662 0.01708 2.88400 R13 2.31467 -0.00125 -0.00017 -0.00629 -0.00645 2.30821 R14 1.83828 0.00348 0.00050 0.01931 0.01981 1.85809 R15 2.89048 0.00039 -0.00005 0.00104 0.00099 2.89147 R16 2.07409 0.00033 0.00001 0.00075 0.00076 2.07485 R17 2.07577 -0.00220 0.00007 -0.00290 -0.00282 2.07294 R18 2.06836 0.00011 0.00003 0.00125 0.00128 2.06964 R19 2.06718 -0.00005 0.00001 0.00006 0.00007 2.06725 R20 2.06960 -0.00031 -0.00004 -0.00257 -0.00262 2.06698 R21 2.77941 -0.00099 -0.00013 -0.00810 -0.00823 2.77118 R22 2.08910 0.00041 0.00009 0.00318 0.00326 2.09236 R23 2.07454 0.00009 0.00005 0.00195 0.00200 2.07654 R24 1.92624 -0.00006 -0.00001 -0.00029 -0.00030 1.92594 R25 1.92826 -0.00019 0.00000 -0.00011 -0.00011 1.92814 A1 1.89570 -0.00216 -0.00012 -0.01233 -0.01253 1.88317 A2 1.96588 -0.00142 0.00045 0.00562 0.00613 1.97201 A3 1.83974 0.00050 -0.00048 -0.02082 -0.02133 1.81841 A4 1.95930 0.00448 -0.00033 0.01604 0.01568 1.97499 A5 1.88176 -0.00057 0.00009 0.00416 0.00399 1.88574 A6 1.91589 -0.00108 0.00037 0.00498 0.00528 1.92117 A7 2.12525 -0.00029 -0.00068 -0.02111 -0.02183 2.10342 A8 2.07445 0.00012 0.00039 0.01265 0.01301 2.08746 A9 2.08264 0.00017 0.00031 0.00908 0.00935 2.09198 A10 1.95974 -0.00228 -0.00046 -0.01728 -0.01885 1.94089 A11 2.18397 0.00326 0.00027 0.01739 0.01654 2.20051 A12 2.13899 -0.00089 0.00018 0.00246 0.00153 2.14052 A13 1.98111 0.00476 -0.00025 0.01239 0.01204 1.99314 A14 1.86878 -0.00192 0.00002 -0.01360 -0.01354 1.85524 A15 1.89930 -0.00131 -0.00010 0.00431 0.00401 1.90331 A16 1.91693 -0.00201 0.00032 -0.01070 -0.01031 1.90661 A17 1.91678 -0.00028 -0.00008 0.01046 0.01024 1.92702 A18 1.87767 0.00055 0.00011 -0.00418 -0.00402 1.87365 A19 2.01793 -0.00049 -0.00040 -0.01265 -0.01309 2.00484 A20 2.13514 0.00006 0.00002 0.00115 0.00113 2.13627 A21 2.13005 0.00043 0.00038 0.01168 0.01202 2.14207 A22 1.85177 0.00132 -0.00122 -0.02084 -0.02206 1.82970 A23 1.96412 -0.00025 -0.00011 -0.00366 -0.00377 1.96035 A24 1.92382 0.00016 0.00013 0.00311 0.00323 1.92704 A25 1.90916 0.00037 -0.00007 0.00222 0.00215 1.91131 A26 1.89309 -0.00028 -0.00002 -0.00521 -0.00523 1.88787 A27 1.90198 -0.00004 0.00012 0.00392 0.00405 1.90602 A28 1.86911 0.00005 -0.00005 -0.00024 -0.00029 1.86882 A29 1.88526 0.00113 -0.00004 0.00794 0.00789 1.89316 A30 1.90928 -0.00088 -0.00020 -0.01276 -0.01298 1.89630 A31 1.99136 -0.00033 0.00002 -0.00290 -0.00292 1.98844 A32 1.87503 -0.00020 -0.00013 -0.00460 -0.00472 1.87031 A33 1.89560 -0.00000 0.00021 0.00839 0.00858 1.90418 A34 1.90381 0.00030 0.00015 0.00394 0.00405 1.90785 A35 1.92356 0.00020 0.00006 0.00329 0.00334 1.92690 A36 1.90388 -0.00031 -0.00008 -0.00342 -0.00352 1.90036 A37 1.91034 0.00010 -0.00011 -0.00077 -0.00088 1.90946 A38 1.98385 0.00031 0.00033 0.00593 0.00626 1.99012 A39 1.87755 -0.00018 -0.00002 0.00133 0.00131 1.87887 A40 1.86264 -0.00012 -0.00020 -0.00679 -0.00700 1.85565 A41 1.91074 0.00039 0.00015 0.00598 0.00611 1.91685 A42 1.90183 0.00011 0.00022 0.00793 0.00813 1.90996 A43 1.84413 -0.00003 -0.00008 -0.00002 -0.00015 1.84397 D1 -2.45104 0.00201 0.00096 0.06565 0.06652 -2.38453 D2 0.73517 0.00202 0.00044 0.04910 0.04944 0.78460 D3 1.65051 -0.00116 0.00116 0.05016 0.05133 1.70184 D4 -1.44646 -0.00116 0.00064 0.03361 0.03425 -1.41221 D5 -0.43825 0.00061 0.00076 0.05425 0.05511 -0.38315 D6 2.74796 0.00062 0.00024 0.03770 0.03803 2.78598 D7 1.17987 -0.00124 0.00022 -0.02848 -0.02834 1.15153 D8 -1.99464 0.00178 -0.00073 0.05837 0.05775 -1.93689 D9 -2.91783 -0.00152 0.00048 -0.01909 -0.01877 -2.93660 D10 0.19085 0.00150 -0.00047 0.06775 0.06732 0.25817 D11 -0.80546 -0.00046 0.00080 -0.00013 0.00062 -0.80484 D12 2.30322 0.00256 -0.00015 0.08671 0.08671 2.38992 D13 -3.07449 0.00204 -0.00241 0.27753 0.27517 -2.79932 D14 -0.95611 0.00114 -0.00215 0.26235 0.26022 -0.69589 D15 1.06866 0.00011 -0.00206 0.25245 0.25040 1.31906 D16 1.06223 0.00255 -0.00235 0.27734 0.27500 1.33723 D17 -3.10257 0.00165 -0.00208 0.26215 0.26005 -2.84253 D18 -1.07780 0.00062 -0.00199 0.25225 0.25023 -0.82757 D19 -1.03039 0.00109 -0.00251 0.25828 0.25578 -0.77461 D20 1.08799 0.00019 -0.00224 0.24310 0.24083 1.32882 D21 3.11277 -0.00084 -0.00215 0.23320 0.23101 -2.93941 D22 -3.04385 -0.00129 -0.00310 -0.13074 -0.13379 3.10554 D23 0.08529 -0.00126 -0.00273 -0.11489 -0.11764 -0.03235 D24 0.05292 -0.00130 -0.00258 -0.11403 -0.11658 -0.06366 D25 -3.10113 -0.00126 -0.00220 -0.09818 -0.10043 3.08163 D26 3.12231 0.00160 -0.00026 0.05041 0.04980 -3.11108 D27 0.01265 -0.00141 0.00067 -0.03419 -0.03317 -0.02052 D28 3.12964 -0.00101 -0.00013 -0.06922 -0.06940 3.06024 D29 1.01391 -0.00060 -0.00012 -0.06226 -0.06242 0.95149 D30 -1.03681 -0.00097 -0.00010 -0.06512 -0.06527 -1.10208 D31 1.03844 -0.00029 -0.00023 -0.05251 -0.05274 0.98570 D32 -1.07729 0.00012 -0.00022 -0.04555 -0.04576 -1.12306 D33 -3.12802 -0.00025 -0.00020 -0.04840 -0.04861 3.10656 D34 -1.02319 0.00042 -0.00051 -0.04726 -0.04772 -1.07091 D35 -3.13892 0.00083 -0.00050 -0.04030 -0.04074 3.10352 D36 1.09354 0.00045 -0.00048 -0.04316 -0.04358 1.04996 D37 2.08346 0.00019 0.00013 0.00589 0.00606 2.08952 D38 -2.16388 0.00011 -0.00016 -0.00206 -0.00222 -2.16610 D39 -0.02611 -0.00040 -0.00011 -0.00859 -0.00867 -0.03478 D40 -1.04571 0.00016 -0.00023 -0.00982 -0.01007 -1.05578 D41 0.99013 0.00008 -0.00053 -0.01777 -0.01835 0.97178 D42 3.12790 -0.00043 -0.00048 -0.02431 -0.02480 3.10310 D43 -3.12360 0.00027 -0.00011 -0.00881 -0.00893 -3.13253 D44 0.97006 -0.00003 -0.00050 -0.01621 -0.01671 0.95335 D45 -1.06202 0.00023 -0.00016 -0.00569 -0.00586 -1.06788 D46 -0.99042 0.00012 -0.00002 -0.01093 -0.01095 -1.00137 D47 3.10324 -0.00019 -0.00042 -0.01832 -0.01873 3.08451 D48 1.07116 0.00008 -0.00008 -0.00781 -0.00788 1.06328 D49 1.03876 -0.00000 -0.00003 -0.01195 -0.01199 1.02677 D50 -1.15077 -0.00031 -0.00043 -0.01934 -0.01977 -1.17054 D51 3.10033 -0.00004 -0.00008 -0.00883 -0.00892 3.09142 D52 -3.13756 -0.00017 -0.00063 -0.02955 -0.03020 3.11542 D53 -1.12856 0.00007 -0.00052 -0.02194 -0.02245 -1.15101 D54 -0.99423 -0.00020 -0.00046 -0.02725 -0.02772 -1.02195 D55 1.01477 0.00003 -0.00035 -0.01964 -0.01997 0.99480 D56 1.06398 -0.00029 -0.00052 -0.03129 -0.03183 1.03215 D57 3.07299 -0.00006 -0.00041 -0.02368 -0.02408 3.04891 Item Value Threshold Converged? Maximum Force 0.012339 0.002500 NO RMS Force 0.001672 0.001667 NO Maximum Displacement 0.734969 0.010000 NO RMS Displacement 0.210146 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463819 0.000000 3 C 1.537002 2.426519 0.000000 4 C 1.535998 2.501646 2.564873 0.000000 5 C 2.466211 1.376103 3.606682 3.387343 0.000000 6 O 2.389739 2.871165 1.356537 3.743944 3.753145 7 O 2.452514 3.340083 1.209494 2.902091 4.638604 8 C 2.576715 3.847944 3.271655 1.532929 4.580043 9 C 3.823840 2.447279 4.750059 4.681811 1.526146 10 O 2.783636 2.277466 4.065515 3.575212 1.221454 11 C 3.930274 5.013116 4.658623 2.544138 5.679273 12 N 5.035969 6.254458 5.605651 3.831558 6.862939 13 H 1.094983 2.031615 2.145701 2.170918 2.471330 14 H 2.153813 1.014435 2.651724 2.993602 2.076744 15 H 2.123145 2.565358 3.455771 1.096789 3.086195 16 H 2.159828 2.876968 2.707960 1.097664 3.981374 17 H 3.219197 3.718135 1.868145 4.423234 4.678028 18 H 2.797756 4.037523 3.652130 2.174715 4.488855 19 H 2.849291 4.259005 2.994834 2.162489 5.161963 20 H 4.450722 3.152024 5.562097 5.026725 2.141878 21 H 4.455445 3.179603 5.254688 5.497429 2.143268 22 H 4.023806 2.560916 4.703255 4.867830 2.209001 23 H 4.206537 5.189032 4.758261 2.737177 6.023366 24 H 4.199868 5.056281 5.210881 2.793846 5.504798 25 H 5.899215 7.036947 6.511157 4.583449 7.619983 26 H 5.209783 6.530335 5.497763 4.120359 7.278789 6 7 8 9 10 6 O 0.000000 7 O 2.252351 0.000000 8 C 4.374730 3.438286 0.000000 9 C 4.752500 5.697566 5.999791 0.000000 10 O 4.163032 5.164290 4.434278 2.415977 0.000000 11 C 5.848055 4.611663 1.530102 6.997323 5.520691 12 N 6.688790 5.510536 2.460929 8.256899 6.540440 13 H 2.541620 3.197914 2.722112 3.964476 2.315410 14 H 3.115558 3.317134 4.446443 2.573989 3.174672 15 H 4.504226 3.915878 2.158920 4.280389 3.193026 16 H 4.021110 2.632848 2.174476 5.070842 4.420091 17 H 0.983256 2.261789 4.958139 5.573842 5.141966 18 H 4.504858 4.085284 1.097963 5.980587 4.059269 19 H 4.072915 2.910046 1.096954 6.583306 5.099361 20 H 5.713016 6.463585 6.319486 1.095207 2.739035 21 H 4.981502 6.289847 6.716195 1.093942 2.713401 22 H 4.738327 5.501991 6.303473 1.093799 3.320628 23 H 6.055386 4.475004 2.159568 7.228199 6.074353 24 H 6.359898 5.327917 2.160065 6.741604 5.266063 25 H 7.642687 6.352899 3.350594 8.956542 7.308156 26 H 6.561421 5.240125 2.707435 8.696188 7.030260 11 12 13 14 15 11 C 0.000000 12 N 1.466446 0.000000 13 H 4.155633 5.058976 0.000000 14 H 5.511364 6.823494 2.940765 0.000000 15 H 2.754042 4.109372 2.563949 3.109381 0.000000 16 H 2.810703 4.159463 3.062425 3.001969 1.768028 17 H 6.384550 7.154464 3.460578 3.783289 5.279263 18 H 2.143437 2.667050 2.495481 4.819011 2.528758 19 H 2.156126 2.694250 3.039067 4.763377 3.064692 20 H 7.130876 8.407618 4.575480 3.304163 4.401260 21 H 7.813072 8.995852 4.400515 3.375706 5.163696 22 H 7.282716 8.611700 4.411445 2.241987 4.580980 23 H 1.107229 2.167616 4.682531 5.493256 3.021458 24 H 1.098857 2.082111 4.360450 5.597090 2.551996 25 H 2.050127 1.019164 5.975729 7.560701 4.728764 26 H 2.046251 1.020330 5.282137 7.041282 4.625922 16 17 18 19 20 16 H 0.000000 17 H 4.531247 0.000000 18 H 3.084918 5.182801 0.000000 19 H 2.505334 4.471205 1.765258 0.000000 20 H 5.424022 6.563111 6.279361 7.039540 0.000000 21 H 5.968978 5.781154 6.574108 7.244971 1.761587 22 H 5.027714 5.433873 6.456928 6.793706 1.783227 23 H 2.549039 6.495491 3.056875 2.526713 7.368517 24 H 3.178834 7.006209 2.473447 3.062943 6.712562 25 H 4.798851 8.102466 3.598375 3.635926 9.017725 26 H 4.321410 6.897910 3.041196 2.511527 8.953984 21 22 23 24 25 21 H 0.000000 22 H 1.784525 0.000000 23 H 8.124086 7.356769 0.000000 24 H 7.580416 7.109970 1.765574 0.000000 25 H 9.742956 9.298434 2.459902 2.363924 0.000000 26 H 9.414943 8.978799 2.445667 2.933348 1.625077 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379158 0.322351 0.085498 2 7 0 -1.647069 -0.135567 -0.485010 3 6 0 -0.364965 1.858391 0.033004 4 6 0 0.846010 -0.316349 -0.585561 5 6 0 -2.362045 -1.143647 0.120169 6 8 0 -1.313294 2.385936 0.846982 7 8 0 0.342899 2.540503 -0.671642 8 6 0 2.127840 -0.249095 0.252447 9 6 0 -3.687501 -1.484981 -0.554944 10 8 0 -1.964996 -1.716477 1.123249 11 6 0 3.291055 -0.995618 -0.403942 12 7 0 4.489767 -0.915010 0.436924 13 1 0 -0.432731 0.019356 1.136360 14 1 0 -1.987585 0.278401 -1.346264 15 1 0 0.586101 -1.366703 -0.764865 16 1 0 1.003811 0.153625 -1.564892 17 1 0 -1.241265 3.358323 0.720221 18 1 0 1.958946 -0.684378 1.246191 19 1 0 2.411752 0.799565 0.404159 20 1 0 -3.656413 -2.533350 -0.870276 21 1 0 -4.489760 -1.393576 0.183117 22 1 0 -3.919045 -0.857582 -1.420481 23 1 0 3.433404 -0.605714 -1.430425 24 1 0 3.029595 -2.057583 -0.510498 25 1 0 5.251456 -1.435563 0.003855 26 1 0 4.808565 0.053205 0.481654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191913 0.4835685 0.3720619 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.0570654980 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.368085475 A.U. after 13 cycles Convg = 0.5731D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005849186 RMS 0.001308053 Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.71D-02 RLast= 8.49D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00232 0.00396 0.00810 0.01325 Eigenvalues --- 0.01497 0.01542 0.02103 0.02207 0.02357 Eigenvalues --- 0.02563 0.03465 0.03666 0.03985 0.04316 Eigenvalues --- 0.04475 0.04490 0.04752 0.04763 0.05285 Eigenvalues --- 0.05506 0.07377 0.07535 0.08114 0.08209 Eigenvalues --- 0.08555 0.09069 0.12128 0.12382 0.12726 Eigenvalues --- 0.15815 0.15997 0.16000 0.16000 0.16006 Eigenvalues --- 0.16027 0.16810 0.18238 0.19736 0.21844 Eigenvalues --- 0.21928 0.21949 0.23245 0.24846 0.25006 Eigenvalues --- 0.25305 0.26735 0.27350 0.28031 0.28458 Eigenvalues --- 0.34094 0.34226 0.34292 0.34413 0.34476 Eigenvalues --- 0.34532 0.34573 0.34600 0.34696 0.34871 Eigenvalues --- 0.36029 0.37293 0.39259 0.43916 0.44100 Eigenvalues --- 0.45239 0.61920 0.63851 0.71618 0.83742 Eigenvalues --- 0.93434 1.006071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.924 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07481874 RMS(Int)= 0.00137937 Iteration 2 RMS(Cart)= 0.00267514 RMS(Int)= 0.00002896 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76622 -0.00125 0.00000 -0.00424 -0.00424 2.76198 R2 2.90451 -0.00411 0.00000 -0.01062 -0.01062 2.89389 R3 2.90262 -0.00077 0.00000 0.00032 0.00032 2.90294 R4 2.06922 -0.00006 0.00000 0.00031 0.00031 2.06953 R5 2.60046 -0.00215 0.00000 -0.00501 -0.00501 2.59545 R6 1.91700 -0.00406 0.00000 -0.00663 -0.00663 1.91038 R7 2.56348 -0.00128 0.00000 -0.00935 -0.00935 2.55413 R8 2.28561 0.00287 0.00000 0.00505 0.00505 2.29066 R9 2.89682 -0.00004 0.00000 0.00198 0.00198 2.89879 R10 2.07263 -0.00015 0.00000 -0.00042 -0.00042 2.07221 R11 2.07429 -0.00038 0.00000 -0.00067 -0.00067 2.07362 R12 2.88400 -0.00237 0.00000 -0.00750 -0.00750 2.87650 R13 2.30821 0.00154 0.00000 0.00288 0.00288 2.31110 R14 1.85809 -0.00585 0.00000 -0.00987 -0.00987 1.84821 R15 2.89147 0.00024 0.00000 0.00040 0.00040 2.89188 R16 2.07485 -0.00046 0.00000 -0.00069 -0.00069 2.07416 R17 2.07294 0.00153 0.00000 0.00153 0.00153 2.07447 R18 2.06964 -0.00025 0.00000 -0.00079 -0.00079 2.06885 R19 2.06725 -0.00000 0.00000 -0.00004 -0.00004 2.06721 R20 2.06698 0.00015 0.00000 0.00097 0.00097 2.06795 R21 2.77118 0.00050 0.00000 0.00307 0.00307 2.77425 R22 2.09236 -0.00026 0.00000 -0.00107 -0.00107 2.09129 R23 2.07654 -0.00068 0.00000 -0.00182 -0.00182 2.07472 R24 1.92594 -0.00015 0.00000 -0.00018 -0.00018 1.92576 R25 1.92814 -0.00034 0.00000 -0.00064 -0.00064 1.92750 A1 1.88317 0.00133 0.00000 0.00495 0.00493 1.88810 A2 1.97201 0.00098 0.00000 -0.00073 -0.00072 1.97129 A3 1.81841 0.00036 0.00000 0.01427 0.01427 1.83268 A4 1.97499 -0.00306 0.00000 -0.00955 -0.00957 1.96542 A5 1.88574 0.00045 0.00000 -0.00211 -0.00221 1.88353 A6 1.92117 0.00023 0.00000 -0.00488 -0.00493 1.91624 A7 2.10342 0.00401 0.00000 0.01816 0.01813 2.12155 A8 2.08746 -0.00219 0.00000 -0.01079 -0.01082 2.07664 A9 2.09198 -0.00182 0.00000 -0.00769 -0.00771 2.08427 A10 1.94089 0.00218 0.00000 0.00807 0.00791 1.94880 A11 2.20051 -0.00203 0.00000 -0.00582 -0.00598 2.19453 A12 2.14052 -0.00006 0.00000 -0.00071 -0.00087 2.13966 A13 1.99314 -0.00312 0.00000 -0.00543 -0.00546 1.98768 A14 1.85524 0.00138 0.00000 0.00697 0.00698 1.86221 A15 1.90331 0.00106 0.00000 -0.00152 -0.00158 1.90174 A16 1.90661 0.00135 0.00000 0.00619 0.00621 1.91282 A17 1.92702 -0.00005 0.00000 -0.00650 -0.00654 1.92049 A18 1.87365 -0.00043 0.00000 0.00122 0.00123 1.87488 A19 2.00484 0.00174 0.00000 0.00786 0.00785 2.01269 A20 2.13627 0.00017 0.00000 0.00012 0.00011 2.13638 A21 2.14207 -0.00191 0.00000 -0.00795 -0.00796 2.13411 A22 1.82970 0.00366 0.00000 0.02286 0.02286 1.85256 A23 1.96035 0.00083 0.00000 0.00339 0.00338 1.96374 A24 1.92704 -0.00069 0.00000 -0.00289 -0.00290 1.92414 A25 1.91131 0.00003 0.00000 0.00056 0.00056 1.91187 A26 1.88787 0.00046 0.00000 0.00448 0.00448 1.89235 A27 1.90602 -0.00069 0.00000 -0.00489 -0.00489 1.90113 A28 1.86882 0.00002 0.00000 -0.00086 -0.00085 1.86797 A29 1.89316 0.00110 0.00000 0.00506 0.00506 1.89821 A30 1.89630 -0.00038 0.00000 0.00027 0.00026 1.89656 A31 1.98844 -0.00032 0.00000 -0.00103 -0.00103 1.98741 A32 1.87031 0.00008 0.00000 0.00244 0.00243 1.87274 A33 1.90418 -0.00031 0.00000 -0.00268 -0.00268 1.90150 A34 1.90785 -0.00015 0.00000 -0.00375 -0.00376 1.90410 A35 1.92690 0.00016 0.00000 -0.00042 -0.00042 1.92648 A36 1.90036 0.00034 0.00000 0.00310 0.00310 1.90346 A37 1.90946 -0.00054 0.00000 -0.00374 -0.00375 1.90571 A38 1.99012 -0.00025 0.00000 0.00061 0.00061 1.99073 A39 1.87887 0.00008 0.00000 -0.00226 -0.00227 1.87660 A40 1.85565 0.00018 0.00000 0.00248 0.00248 1.85813 A41 1.91685 -0.00014 0.00000 -0.00077 -0.00077 1.91608 A42 1.90996 -0.00043 0.00000 -0.00340 -0.00340 1.90656 A43 1.84397 0.00036 0.00000 0.00259 0.00259 1.84657 D1 -2.38453 -0.00089 0.00000 -0.00348 -0.00350 -2.38803 D2 0.78460 -0.00060 0.00000 0.01013 0.01010 0.79470 D3 1.70184 0.00138 0.00000 0.00566 0.00567 1.70751 D4 -1.41221 0.00167 0.00000 0.01926 0.01927 -1.39294 D5 -0.38315 0.00036 0.00000 0.00296 0.00298 -0.38017 D6 2.78598 0.00064 0.00000 0.01657 0.01658 2.80256 D7 1.15153 0.00130 0.00000 0.02312 0.02311 1.17464 D8 -1.93689 -0.00063 0.00000 -0.00906 -0.00905 -1.94594 D9 -2.93660 0.00142 0.00000 0.01919 0.01916 -2.91744 D10 0.25817 -0.00051 0.00000 -0.01300 -0.01300 0.24517 D11 -0.80484 0.00003 0.00000 0.00525 0.00525 -0.79959 D12 2.38992 -0.00191 0.00000 -0.02693 -0.02691 2.36302 D13 -2.79932 -0.00178 0.00000 -0.09083 -0.09081 -2.89013 D14 -0.69589 -0.00103 0.00000 -0.08152 -0.08151 -0.77740 D15 1.31906 -0.00029 0.00000 -0.07720 -0.07719 1.24187 D16 1.33723 -0.00194 0.00000 -0.08940 -0.08939 1.24784 D17 -2.84253 -0.00118 0.00000 -0.08009 -0.08009 -2.92261 D18 -0.82757 -0.00045 0.00000 -0.07578 -0.07577 -0.90334 D19 -0.77461 -0.00058 0.00000 -0.07665 -0.07667 -0.85127 D20 1.32882 0.00017 0.00000 -0.06735 -0.06736 1.26146 D21 -2.93941 0.00091 0.00000 -0.06303 -0.06305 -3.00245 D22 3.10554 0.00105 0.00000 0.05106 0.05108 -3.12657 D23 -0.03235 0.00096 0.00000 0.04309 0.04309 0.01073 D24 -0.06366 0.00076 0.00000 0.03737 0.03737 -0.02629 D25 3.08163 0.00066 0.00000 0.02940 0.02938 3.11101 D26 -3.11108 -0.00093 0.00000 -0.01782 -0.01786 -3.12894 D27 -0.02052 0.00085 0.00000 0.01288 0.01292 -0.00759 D28 3.06024 0.00101 0.00000 0.02968 0.02966 3.08990 D29 0.95149 0.00034 0.00000 0.02368 0.02367 0.97516 D30 -1.10208 0.00070 0.00000 0.02611 0.02610 -1.07598 D31 0.98570 0.00032 0.00000 0.01995 0.01994 1.00563 D32 -1.12306 -0.00035 0.00000 0.01395 0.01395 -1.10911 D33 3.10656 0.00001 0.00000 0.01638 0.01638 3.12294 D34 -1.07091 0.00006 0.00000 0.01855 0.01857 -1.05234 D35 3.10352 -0.00061 0.00000 0.01256 0.01258 3.11610 D36 1.04996 -0.00024 0.00000 0.01499 0.01500 1.06496 D37 2.08952 -0.00010 0.00000 -0.00223 -0.00222 2.08730 D38 -2.16610 0.00039 0.00000 0.00354 0.00355 -2.16255 D39 -0.03478 -0.00029 0.00000 -0.00179 -0.00178 -0.03656 D40 -1.05578 0.00001 0.00000 0.00579 0.00577 -1.05001 D41 0.97178 0.00049 0.00000 0.01155 0.01154 0.98333 D42 3.10310 -0.00019 0.00000 0.00622 0.00622 3.10932 D43 -3.13253 0.00011 0.00000 0.00901 0.00901 -3.12352 D44 0.95335 0.00008 0.00000 0.00633 0.00632 0.95967 D45 -1.06788 -0.00003 0.00000 0.00371 0.00370 -1.06418 D46 -1.00137 0.00010 0.00000 0.01065 0.01066 -0.99071 D47 3.08451 0.00006 0.00000 0.00797 0.00798 3.09249 D48 1.06328 -0.00005 0.00000 0.00535 0.00535 1.06863 D49 1.02677 0.00001 0.00000 0.00947 0.00947 1.03624 D50 -1.17054 -0.00003 0.00000 0.00679 0.00679 -1.16375 D51 3.09142 -0.00013 0.00000 0.00416 0.00417 3.09559 D52 3.11542 -0.00044 0.00000 -0.00530 -0.00530 3.11012 D53 -1.15101 -0.00033 0.00000 -0.00455 -0.00455 -1.15556 D54 -1.02195 -0.00005 0.00000 -0.00109 -0.00109 -1.02305 D55 0.99480 0.00006 0.00000 -0.00034 -0.00034 0.99447 D56 1.03215 0.00008 0.00000 0.00084 0.00084 1.03299 D57 3.04891 0.00019 0.00000 0.00160 0.00159 3.05050 Item Value Threshold Converged? Maximum Force 0.005849 0.002500 NO RMS Force 0.001308 0.001667 YES Maximum Displacement 0.248415 0.010000 NO RMS Displacement 0.074816 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461576 0.000000 3 C 1.531381 2.424459 0.000000 4 C 1.536168 2.499346 2.552212 0.000000 5 C 2.474602 1.373451 3.610519 3.398003 0.000000 6 O 2.387405 2.888135 1.351589 3.732450 3.777821 7 O 2.445995 3.341061 1.212167 2.877615 4.642513 8 C 2.573172 3.856532 3.201247 1.533976 4.639315 9 C 3.827748 2.447762 4.764461 4.665308 1.522178 10 O 2.801872 2.276482 4.069322 3.617322 1.222979 11 C 3.931385 5.030558 4.594562 2.548070 5.749390 12 N 5.034274 6.273304 5.520204 3.835722 6.950434 13 H 1.095148 2.040679 2.139262 2.167598 2.502032 14 H 2.142440 1.010927 2.645249 2.974001 2.066974 15 H 2.128434 2.600205 3.457448 1.096568 3.118268 16 H 2.158552 2.837293 2.723408 1.097310 3.940794 17 H 3.220676 3.737969 1.875751 4.416077 4.699526 18 H 2.800117 4.075524 3.576384 2.173254 4.594704 19 H 2.833658 4.235865 2.895114 2.164423 5.192822 20 H 4.445080 3.153839 5.567318 4.999804 2.141832 21 H 4.471462 3.178169 5.278219 5.497701 2.139977 22 H 4.025510 2.564034 4.723363 4.835437 2.205151 23 H 4.206924 5.187517 4.706802 2.747182 6.060209 24 H 4.207305 5.098203 5.163080 2.792938 5.598264 25 H 5.898964 7.058575 6.431496 4.587685 7.708737 26 H 5.200860 6.528273 5.398929 4.124849 7.344613 6 7 8 9 10 6 O 0.000000 7 O 2.249712 0.000000 8 C 4.309824 3.314383 0.000000 9 C 4.814312 5.706854 6.030670 0.000000 10 O 4.165798 5.172259 4.551225 2.408494 0.000000 11 C 5.786415 4.488372 1.530316 7.032333 5.655368 12 N 6.600269 5.350436 2.462065 8.314451 6.702252 13 H 2.538202 3.186081 2.741451 3.998391 2.348447 14 H 3.138500 3.314277 4.419032 2.569369 3.168101 15 H 4.506744 3.914176 2.164230 4.291264 3.233541 16 H 4.030615 2.655028 2.170382 4.987928 4.419668 17 H 0.978031 2.277970 4.874826 5.635997 5.139062 18 H 4.433383 3.955969 1.097596 6.070141 4.224610 19 H 3.976578 2.735034 1.097764 6.583213 5.195314 20 H 5.762681 6.463948 6.347620 1.094788 2.732113 21 H 5.053296 6.307801 6.773612 1.093923 2.707885 22 H 4.819394 5.514369 6.299981 1.094312 3.315618 23 H 6.003300 4.372152 2.161634 7.218822 6.175117 24 H 6.317527 5.231021 2.156783 6.806373 5.415081 25 H 7.559301 6.201052 3.351183 9.013147 7.471495 26 H 6.454797 5.058434 2.707857 8.727791 7.174723 11 12 13 14 15 11 C 0.000000 12 N 1.468070 0.000000 13 H 4.173608 5.081668 0.000000 14 H 5.491656 6.799417 2.942853 0.000000 15 H 2.773128 4.123873 2.538422 3.147119 0.000000 16 H 2.801135 4.155682 3.062764 2.937457 1.768366 17 H 6.301946 7.030545 3.453366 3.814590 5.288033 18 H 2.146686 2.666814 2.519230 4.824734 2.526942 19 H 2.153312 2.695301 3.063678 4.693431 3.069644 20 H 7.167028 8.470860 4.592151 3.308981 4.399713 21 H 7.874906 9.086972 4.455699 3.361028 5.183649 22 H 7.275184 8.619734 4.444942 2.240253 4.587395 23 H 1.106664 2.169028 4.698915 5.451895 3.051163 24 H 1.097896 2.081130 4.371973 5.612947 2.567849 25 H 2.050960 1.019066 5.996224 7.540586 4.745706 26 H 2.045089 1.019991 5.305872 6.989019 4.639864 16 17 18 19 20 16 H 0.000000 17 H 4.557780 0.000000 18 H 3.080359 5.083584 0.000000 19 H 2.506948 4.348998 1.765058 0.000000 20 H 5.328101 6.615507 6.367972 7.038695 0.000000 21 H 5.902936 5.848968 6.695376 7.272895 1.762811 22 H 4.923372 5.520829 6.512237 6.754205 1.781600 23 H 2.545154 6.430444 3.060330 2.522871 7.358152 24 H 3.161468 6.946353 2.475690 3.058555 6.779586 25 H 4.793480 7.985015 3.598131 3.636432 9.081305 26 H 4.321614 6.751112 3.038441 2.511596 8.991158 21 22 23 24 25 21 H 0.000000 22 H 1.782549 0.000000 23 H 8.137183 7.303317 0.000000 24 H 7.670020 7.136734 1.765993 0.000000 25 H 9.832705 9.303317 2.461276 2.362576 0.000000 26 H 9.480205 8.957869 2.444272 2.930629 1.626325 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381314 0.297611 0.101847 2 7 0 -1.663040 -0.108892 -0.470987 3 6 0 -0.279546 1.822894 0.010830 4 6 0 0.816515 -0.413878 -0.545302 5 6 0 -2.450239 -1.059718 0.131188 6 8 0 -1.179554 2.431728 0.814633 7 8 0 0.484481 2.440363 -0.699342 8 6 0 2.121670 -0.280703 0.249629 9 6 0 -3.745394 -1.389255 -0.597514 10 8 0 -2.131886 -1.607510 1.177254 11 6 0 3.275998 -1.060159 -0.384281 12 7 0 4.492570 -0.920755 0.425501 13 1 0 -0.445490 0.026812 1.161044 14 1 0 -1.957384 0.295791 -1.349376 15 1 0 0.544921 -1.472761 -0.631706 16 1 0 0.954603 -0.026049 -1.562459 17 1 0 -1.052988 3.392910 0.685575 18 1 0 1.980146 -0.643752 1.275730 19 1 0 2.402827 0.778163 0.319211 20 1 0 -3.738351 -2.450723 -0.865465 21 1 0 -4.582804 -1.232513 0.088667 22 1 0 -3.907902 -0.795467 -1.502238 23 1 0 3.394891 -0.738014 -1.436323 24 1 0 3.018356 -2.127016 -0.412787 25 1 0 5.246803 -1.467030 0.011723 26 1 0 4.805186 0.049761 0.398056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1539227 0.4755561 0.3716040 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.5159188591 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369069547 A.U. after 12 cycles Convg = 0.9827D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001740443 RMS 0.000419320 Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.69D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00232 0.00339 0.00801 0.01292 Eigenvalues --- 0.01429 0.01503 0.02117 0.02190 0.02394 Eigenvalues --- 0.02552 0.03449 0.03612 0.03985 0.04366 Eigenvalues --- 0.04504 0.04537 0.04750 0.04763 0.05242 Eigenvalues --- 0.05516 0.07366 0.07460 0.08079 0.08238 Eigenvalues --- 0.08491 0.09067 0.12237 0.12343 0.12722 Eigenvalues --- 0.15797 0.15950 0.15998 0.16000 0.16013 Eigenvalues --- 0.16036 0.16992 0.18107 0.19589 0.21606 Eigenvalues --- 0.21906 0.21944 0.22926 0.24774 0.24994 Eigenvalues --- 0.25184 0.26720 0.27314 0.28001 0.28542 Eigenvalues --- 0.34091 0.34227 0.34293 0.34411 0.34451 Eigenvalues --- 0.34528 0.34573 0.34627 0.34697 0.34750 Eigenvalues --- 0.35985 0.37018 0.39266 0.43915 0.44098 Eigenvalues --- 0.45242 0.62099 0.63763 0.71640 0.82088 Eigenvalues --- 0.93443 1.007611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.83285 -0.01308 0.24608 -0.11801 0.05712 DIIS coeff's: -0.00495 Cosine: 0.914 > 0.500 Length: 0.730 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05557218 RMS(Int)= 0.00078529 Iteration 2 RMS(Cart)= 0.00148669 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76198 -0.00119 -0.00112 -0.00145 -0.00257 2.75941 R2 2.89389 -0.00112 -0.00173 -0.00083 -0.00256 2.89133 R3 2.90294 -0.00062 -0.00024 -0.00042 -0.00066 2.90227 R4 2.06953 -0.00002 0.00028 -0.00041 -0.00013 2.06940 R5 2.59545 -0.00087 -0.00102 -0.00055 -0.00157 2.59388 R6 1.91038 -0.00068 -0.00006 -0.00172 -0.00178 1.90859 R7 2.55413 0.00089 -0.00351 0.00391 0.00040 2.55453 R8 2.29066 -0.00005 0.00070 -0.00015 0.00055 2.29121 R9 2.89879 -0.00040 -0.00075 0.00099 0.00025 2.89904 R10 2.07221 -0.00001 0.00005 -0.00016 -0.00010 2.07211 R11 2.07362 -0.00003 -0.00013 0.00022 0.00008 2.07370 R12 2.87650 -0.00059 -0.00122 -0.00065 -0.00187 2.87463 R13 2.31110 0.00022 0.00041 0.00012 0.00054 2.31163 R14 1.84821 -0.00174 -0.00096 -0.00204 -0.00300 1.84521 R15 2.89188 0.00006 -0.00004 0.00033 0.00029 2.89217 R16 2.07416 -0.00010 -0.00009 -0.00000 -0.00009 2.07406 R17 2.07447 0.00049 0.00048 -0.00034 0.00013 2.07461 R18 2.06885 -0.00018 -0.00003 -0.00053 -0.00056 2.06829 R19 2.06721 0.00005 -0.00003 0.00014 0.00011 2.06732 R20 2.06795 0.00009 0.00014 0.00018 0.00033 2.06828 R21 2.77425 -0.00026 0.00035 -0.00064 -0.00029 2.77396 R22 2.09129 -0.00017 -0.00035 -0.00010 -0.00045 2.09084 R23 2.07472 0.00003 0.00007 -0.00019 -0.00012 2.07461 R24 1.92576 -0.00011 0.00009 -0.00034 -0.00025 1.92551 R25 1.92750 -0.00003 0.00019 -0.00040 -0.00021 1.92729 A1 1.88810 0.00083 0.00106 0.00131 0.00238 1.89047 A2 1.97129 0.00018 -0.00041 -0.00124 -0.00167 1.96962 A3 1.83268 -0.00018 0.00164 0.00005 0.00169 1.83437 A4 1.96542 -0.00135 -0.00195 -0.00115 -0.00310 1.96232 A5 1.88353 0.00017 -0.00047 0.00096 0.00052 1.88405 A6 1.91624 0.00043 0.00037 0.00026 0.00060 1.91684 A7 2.12155 0.00056 -0.00021 0.00468 0.00445 2.12601 A8 2.07664 -0.00046 0.00023 -0.00391 -0.00369 2.07295 A9 2.08427 -0.00011 0.00000 -0.00109 -0.00111 2.08317 A10 1.94880 0.00028 0.00188 -0.00155 0.00039 1.94919 A11 2.19453 -0.00078 -0.00249 0.00126 -0.00118 2.19336 A12 2.13966 0.00051 0.00059 -0.00033 0.00031 2.13997 A13 1.98768 -0.00161 -0.00210 -0.00089 -0.00299 1.98469 A14 1.86221 0.00062 0.00255 -0.00088 0.00167 1.86388 A15 1.90174 0.00051 -0.00081 0.00133 0.00052 1.90226 A16 1.91282 0.00061 0.00144 0.00001 0.00147 1.91429 A17 1.92049 0.00017 -0.00147 0.00065 -0.00081 1.91967 A18 1.87488 -0.00022 0.00061 -0.00023 0.00039 1.87527 A19 2.01269 -0.00008 0.00058 -0.00002 0.00055 2.01325 A20 2.13638 0.00018 -0.00011 0.00071 0.00060 2.13697 A21 2.13411 -0.00010 -0.00046 -0.00067 -0.00114 2.13296 A22 1.85256 0.00000 0.00006 0.00361 0.00367 1.85623 A23 1.96374 0.00022 0.00017 0.00089 0.00106 1.96479 A24 1.92414 0.00004 0.00006 0.00057 0.00063 1.92477 A25 1.91187 -0.00029 -0.00080 -0.00084 -0.00164 1.91024 A26 1.89235 -0.00008 0.00027 -0.00034 -0.00007 1.89228 A27 1.90113 0.00008 0.00029 -0.00032 -0.00003 1.90110 A28 1.86797 0.00002 0.00001 0.00001 0.00002 1.86798 A29 1.89821 0.00007 -0.00184 0.00381 0.00197 1.90018 A30 1.89656 -0.00012 0.00179 -0.00310 -0.00131 1.89525 A31 1.98741 0.00007 0.00046 -0.00038 0.00008 1.98749 A32 1.87274 0.00010 0.00029 0.00076 0.00106 1.87380 A33 1.90150 -0.00002 -0.00077 0.00075 -0.00002 1.90148 A34 1.90410 -0.00010 0.00004 -0.00175 -0.00170 1.90240 A35 1.92648 -0.00004 -0.00040 0.00007 -0.00031 1.92617 A36 1.90346 0.00003 0.00010 -0.00066 -0.00052 1.90294 A37 1.90571 0.00002 0.00103 -0.00042 0.00062 1.90633 A38 1.99073 -0.00012 -0.00221 0.00137 -0.00084 1.98989 A39 1.87660 0.00008 0.00078 -0.00030 0.00048 1.87708 A40 1.85813 0.00004 0.00080 -0.00012 0.00069 1.85881 A41 1.91608 -0.00016 -0.00099 0.00059 -0.00039 1.91569 A42 1.90656 0.00015 -0.00046 0.00102 0.00057 1.90713 A43 1.84657 0.00004 -0.00041 0.00148 0.00108 1.84765 D1 -2.38803 -0.00014 -0.00913 0.02875 0.01963 -2.36840 D2 0.79470 0.00001 -0.00958 0.03797 0.02839 0.82309 D3 1.70751 0.00085 -0.00712 0.03012 0.02302 1.73054 D4 -1.39294 0.00101 -0.00757 0.03934 0.03179 -1.36116 D5 -0.38017 0.00034 -0.00831 0.03047 0.02213 -0.35804 D6 2.80256 0.00050 -0.00876 0.03968 0.03089 2.83345 D7 1.17464 0.00025 0.00374 -0.00459 -0.00083 1.17381 D8 -1.94594 0.00003 -0.01205 0.02898 0.01692 -1.92902 D9 -2.91744 0.00016 0.00261 -0.00602 -0.00338 -2.92081 D10 0.24517 -0.00006 -0.01318 0.02755 0.01436 0.25954 D11 -0.79959 -0.00003 0.00153 -0.00576 -0.00422 -0.80382 D12 2.36302 -0.00026 -0.01426 0.02781 0.01352 2.37654 D13 -2.89013 -0.00060 -0.04818 -0.02433 -0.07251 -2.96264 D14 -0.77740 -0.00039 -0.04587 -0.02548 -0.07135 -0.84876 D15 1.24187 -0.00007 -0.04421 -0.02555 -0.06975 1.17212 D16 1.24784 -0.00080 -0.04777 -0.02423 -0.07200 1.17584 D17 -2.92261 -0.00060 -0.04546 -0.02538 -0.07084 -2.99346 D18 -0.90334 -0.00028 -0.04379 -0.02545 -0.06924 -0.97258 D19 -0.85127 -0.00043 -0.04615 -0.02488 -0.07103 -0.92230 D20 1.26146 -0.00023 -0.04384 -0.02603 -0.06987 1.19158 D21 -3.00245 0.00010 -0.04217 -0.02609 -0.06827 -3.07073 D22 -3.12657 0.00010 0.00928 -0.00234 0.00694 -3.11963 D23 0.01073 0.00021 0.00917 0.00104 0.01021 0.02094 D24 -0.02629 -0.00007 0.00974 -0.01167 -0.00193 -0.02822 D25 3.11101 0.00004 0.00963 -0.00829 0.00134 3.11235 D26 -3.12894 -0.00006 -0.00835 0.01754 0.00925 -3.11969 D27 -0.00759 0.00014 0.00696 -0.01478 -0.00789 -0.01548 D28 3.08990 0.00024 0.01026 0.00624 0.01650 3.10641 D29 0.97516 0.00017 0.00975 0.00568 0.01543 0.99059 D30 -1.07598 0.00029 0.01018 0.00584 0.01602 -1.05996 D31 1.00563 0.00008 0.00737 0.00795 0.01531 1.02095 D32 -1.10911 0.00001 0.00686 0.00738 0.01424 -1.09487 D33 3.12294 0.00013 0.00729 0.00754 0.01483 3.13777 D34 -1.05234 -0.00011 0.00660 0.00783 0.01443 -1.03791 D35 3.11610 -0.00019 0.00609 0.00727 0.01336 3.12946 D36 1.06496 -0.00006 0.00652 0.00743 0.01395 1.07891 D37 2.08730 0.00006 -0.00015 0.00250 0.00235 2.08965 D38 -2.16255 0.00015 0.00019 0.00379 0.00397 -2.15858 D39 -0.03656 -0.00002 0.00187 -0.00098 0.00089 -0.03567 D40 -1.05001 -0.00005 -0.00004 -0.00088 -0.00092 -1.05092 D41 0.98333 0.00004 0.00030 0.00041 0.00070 0.98403 D42 3.10932 -0.00013 0.00198 -0.00436 -0.00238 3.10694 D43 -3.12352 -0.00018 -0.00369 0.00450 0.00082 -3.12270 D44 0.95967 -0.00003 -0.00070 0.00319 0.00248 0.96215 D45 -1.06418 -0.00009 -0.00233 0.00393 0.00160 -1.06257 D46 -0.99071 -0.00005 -0.00330 0.00556 0.00226 -0.98844 D47 3.09249 0.00011 -0.00031 0.00424 0.00392 3.09641 D48 1.06863 0.00004 -0.00195 0.00499 0.00304 1.07168 D49 1.03624 -0.00002 -0.00299 0.00521 0.00222 1.03847 D50 -1.16375 0.00013 -0.00000 0.00389 0.00388 -1.15987 D51 3.09559 0.00007 -0.00163 0.00463 0.00300 3.09859 D52 3.11012 -0.00004 0.00564 -0.01302 -0.00736 3.10276 D53 -1.15556 0.00000 0.00436 -0.01033 -0.00595 -1.16150 D54 -1.02305 -0.00012 0.00396 -0.01284 -0.00890 -1.03195 D55 0.99447 -0.00008 0.00268 -0.01015 -0.00749 0.98697 D56 1.03299 -0.00009 0.00414 -0.01237 -0.00822 1.02477 D57 3.05050 -0.00004 0.00287 -0.00969 -0.00681 3.04369 Item Value Threshold Converged? Maximum Force 0.001740 0.002500 YES RMS Force 0.000419 0.001667 YES Maximum Displacement 0.199809 0.010000 NO RMS Displacement 0.055484 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460217 0.000000 3 C 1.530026 2.424342 0.000000 4 C 1.535817 2.496550 2.548155 0.000000 5 C 2.475756 1.372621 3.604923 3.408537 0.000000 6 O 2.386736 2.888727 1.351800 3.730138 3.765831 7 O 2.444279 3.334260 1.212457 2.872699 4.633971 8 C 2.570479 3.860152 3.151757 1.534106 4.681018 9 C 3.826861 2.446649 4.761304 4.666362 1.521188 10 O 2.806358 2.276357 4.059248 3.645155 1.223263 11 C 3.930648 5.037298 4.552429 2.549208 5.798434 12 N 5.031707 6.281512 5.458585 3.836199 7.012108 13 H 1.095081 2.040747 2.138416 2.167680 2.502915 14 H 2.138219 1.009982 2.652533 2.954805 2.064806 15 H 2.129351 2.626835 3.460508 1.096513 3.151559 16 H 2.158663 2.802643 2.749243 1.097355 3.909765 17 H 3.219892 3.735323 1.877267 4.414333 4.683454 18 H 2.803934 4.105366 3.519285 2.173788 4.673350 19 H 2.821766 4.213656 2.824147 2.163390 5.208378 20 H 4.444894 3.154567 5.566731 5.005334 2.142194 21 H 4.470686 3.174947 5.268907 5.501674 2.138184 22 H 4.023439 2.563400 4.724693 4.825801 2.204457 23 H 4.202908 5.175181 4.675741 2.749105 6.080859 24 H 4.212737 5.125797 5.133375 2.794069 5.669596 25 H 5.896865 7.067524 6.376066 4.588074 7.770666 26 H 5.197239 6.523532 5.332332 4.127638 7.391421 6 7 8 9 10 6 O 0.000000 7 O 2.250342 0.000000 8 C 4.275617 3.239811 0.000000 9 C 4.810049 5.695308 6.059781 0.000000 10 O 4.139732 5.166205 4.630718 2.407092 0.000000 11 C 5.755365 4.419679 1.530471 7.068997 5.746791 12 N 6.551735 5.250513 2.461804 8.364875 6.815547 13 H 2.539500 3.188090 2.767296 4.000427 2.347320 14 H 3.155483 3.306892 4.392196 2.567313 3.166660 15 H 4.506334 3.921845 2.165378 4.327001 3.265327 16 H 4.050102 2.694448 2.169937 4.936727 4.412116 17 H 0.976443 2.281783 4.828351 5.625617 5.110074 18 H 4.391871 3.872207 1.097546 6.143304 4.343221 19 H 3.926356 2.623747 1.097835 6.579624 5.254766 20 H 5.757864 6.458508 6.389617 1.094493 2.732353 21 H 5.040795 6.288995 6.810130 1.093979 2.705237 22 H 4.826828 5.502138 6.303550 1.094485 3.314796 23 H 5.979553 4.321095 2.161208 7.219763 6.237470 24 H 6.296680 5.180576 2.157331 6.874067 5.522220 25 H 7.514820 6.110743 3.350633 9.064812 7.584484 26 H 6.402314 4.946761 2.710687 8.756599 7.277036 11 12 13 14 15 11 C 0.000000 12 N 1.467916 0.000000 13 H 4.194340 5.110824 0.000000 14 H 5.464301 6.768754 2.943738 0.000000 15 H 2.782598 4.130287 2.511753 3.170782 0.000000 16 H 2.795289 4.151795 3.065565 2.879566 1.768613 17 H 6.257794 6.959933 3.455142 3.827952 5.290097 18 H 2.146732 2.665427 2.551993 4.827468 2.523437 19 H 2.153477 2.696032 3.096935 4.634411 3.069720 20 H 7.221143 8.543437 4.588600 3.308362 4.439447 21 H 7.920248 9.149601 4.462879 3.356960 5.217909 22 H 7.281291 8.632706 4.448421 2.238830 4.621561 23 H 1.106425 2.168127 4.714867 5.402503 3.065943 24 H 1.097835 2.081307 4.385502 5.613369 2.578023 25 H 2.050460 1.018935 6.021050 7.510865 4.752901 26 H 2.045265 1.019878 5.343294 6.940251 4.647881 16 17 18 19 20 16 H 0.000000 17 H 4.585793 0.000000 18 H 3.080439 5.024235 0.000000 19 H 2.510232 4.282302 1.765086 0.000000 20 H 5.278208 6.606551 6.454944 7.049217 0.000000 21 H 5.856285 5.827183 6.779223 7.276172 1.763306 22 H 4.859125 5.522217 6.559067 6.720858 1.781489 23 H 2.539350 6.398689 3.059948 2.520924 7.374556 24 H 3.151637 6.914326 2.477409 3.059029 6.865917 25 H 4.788853 7.920015 3.595019 3.638344 9.156436 26 H 4.321904 6.673696 3.040729 2.515906 9.041343 21 22 23 24 25 21 H 0.000000 22 H 1.781654 0.000000 23 H 8.144619 7.273452 0.000000 24 H 7.746681 7.177489 1.766205 0.000000 25 H 9.896911 9.316891 2.462912 2.359454 0.000000 26 H 9.520548 8.946208 2.441212 2.930670 1.626797 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379910 0.270041 0.113220 2 7 0 -1.662262 -0.107458 -0.474404 3 6 0 -0.230880 1.789080 0.006966 4 6 0 0.806030 -0.480255 -0.510747 5 6 0 -2.498900 -1.010133 0.133299 6 8 0 -1.125324 2.434502 0.788481 7 8 0 0.551982 2.374205 -0.710534 8 6 0 2.125013 -0.290484 0.249353 9 6 0 -3.783097 -1.318449 -0.621546 10 8 0 -2.232078 -1.532556 1.206729 11 6 0 3.277503 -1.087898 -0.365657 12 7 0 4.506648 -0.891872 0.412517 13 1 0 -0.465476 0.012750 1.174202 14 1 0 -1.916929 0.276384 -1.373222 15 1 0 0.536959 -1.543163 -0.523786 16 1 0 0.924007 -0.157952 -1.553047 17 1 0 -0.976064 3.388983 0.646607 18 1 0 2.008888 -0.599919 1.295954 19 1 0 2.392746 0.774179 0.256706 20 1 0 -3.808882 -2.387567 -0.854434 21 1 0 -4.632613 -1.106671 0.034399 22 1 0 -3.898947 -0.749725 -1.549463 23 1 0 3.373275 -0.817711 -1.434302 24 1 0 3.033516 -2.157843 -0.335171 25 1 0 5.258148 -1.455096 0.017225 26 1 0 4.809470 0.078054 0.324807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1895481 0.4689589 0.3712534 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 728.0036158304 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369273507 A.U. after 12 cycles Convg = 0.4471D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000894418 RMS 0.000201732 Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.67D-01 RLast= 2.29D-01 DXMaxT set to 6.88D-01 Eigenvalues --- 0.00229 0.00231 0.00367 0.00671 0.00934 Eigenvalues --- 0.01399 0.01502 0.02121 0.02149 0.02317 Eigenvalues --- 0.02785 0.03447 0.03627 0.03984 0.04379 Eigenvalues --- 0.04497 0.04553 0.04750 0.04777 0.05422 Eigenvalues --- 0.05519 0.07349 0.07475 0.08085 0.08254 Eigenvalues --- 0.08471 0.09068 0.12251 0.12340 0.12718 Eigenvalues --- 0.15798 0.15932 0.15999 0.16000 0.16016 Eigenvalues --- 0.16041 0.17826 0.18189 0.19847 0.21863 Eigenvalues --- 0.21942 0.22488 0.23468 0.24967 0.25087 Eigenvalues --- 0.25307 0.26726 0.27339 0.28086 0.29018 Eigenvalues --- 0.34089 0.34234 0.34295 0.34416 0.34463 Eigenvalues --- 0.34528 0.34574 0.34647 0.34699 0.34901 Eigenvalues --- 0.36005 0.37179 0.39267 0.43914 0.44095 Eigenvalues --- 0.45306 0.62522 0.63703 0.71319 0.80782 Eigenvalues --- 0.93450 1.009621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90687 0.46518 -0.27782 0.02738 -0.18888 DIIS coeff's: 0.06404 0.00323 Cosine: 0.925 > 0.500 Length: 0.888 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.03859778 RMS(Int)= 0.00059697 Iteration 2 RMS(Cart)= 0.00081215 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75941 -0.00089 0.00048 -0.00342 -0.00294 2.75648 R2 2.89133 -0.00004 -0.00047 -0.00065 -0.00112 2.89021 R3 2.90227 -0.00017 -0.00035 -0.00097 -0.00131 2.90096 R4 2.06940 0.00001 -0.00032 -0.00008 -0.00040 2.06900 R5 2.59388 -0.00015 0.00005 -0.00052 -0.00046 2.59341 R6 1.90859 0.00027 -0.00121 0.00012 -0.00109 1.90750 R7 2.55453 0.00050 0.00303 0.00233 0.00537 2.55990 R8 2.29121 -0.00031 -0.00051 0.00012 -0.00039 2.29082 R9 2.89904 -0.00010 0.00011 0.00021 0.00032 2.89936 R10 2.07211 0.00010 -0.00010 0.00022 0.00011 2.07222 R11 2.07370 0.00005 -0.00015 0.00042 0.00027 2.07397 R12 2.87463 -0.00009 0.00010 -0.00069 -0.00060 2.87403 R13 2.31163 -0.00006 -0.00048 0.00051 0.00003 2.31166 R14 1.84521 -0.00038 -0.00017 -0.00180 -0.00197 1.84324 R15 2.89217 0.00001 0.00053 -0.00003 0.00050 2.89267 R16 2.07406 0.00002 -0.00029 0.00023 -0.00006 2.07400 R17 2.07461 -0.00009 0.00071 -0.00081 -0.00010 2.07451 R18 2.06829 -0.00004 0.00003 -0.00064 -0.00060 2.06769 R19 2.06732 0.00003 -0.00005 0.00025 0.00020 2.06753 R20 2.06828 0.00002 -0.00030 0.00048 0.00018 2.06845 R21 2.77396 -0.00015 -0.00087 -0.00039 -0.00126 2.77270 R22 2.09084 -0.00004 0.00011 -0.00029 -0.00017 2.09067 R23 2.07461 0.00007 -0.00023 0.00024 0.00001 2.07462 R24 1.92551 -0.00003 -0.00006 -0.00032 -0.00039 1.92512 R25 1.92729 -0.00001 -0.00012 -0.00027 -0.00039 1.92690 A1 1.89047 -0.00014 -0.00038 -0.00001 -0.00041 1.89006 A2 1.96962 -0.00008 0.00195 -0.00386 -0.00192 1.96771 A3 1.83437 -0.00004 0.00247 -0.00235 0.00012 1.83449 A4 1.96232 0.00006 -0.00319 0.00026 -0.00294 1.95938 A5 1.88405 0.00017 -0.00054 0.00454 0.00398 1.88803 A6 1.91684 0.00002 0.00006 0.00160 0.00162 1.91846 A7 2.12601 0.00001 0.00156 0.00297 0.00449 2.13049 A8 2.07295 -0.00015 -0.00065 -0.00397 -0.00466 2.06829 A9 2.08317 0.00013 -0.00085 0.00039 -0.00051 2.08265 A10 1.94919 0.00001 0.00056 -0.00146 -0.00090 1.94829 A11 2.19336 -0.00011 -0.00041 0.00043 0.00002 2.19338 A12 2.13997 0.00014 0.00023 0.00114 0.00137 2.14134 A13 1.98469 -0.00004 -0.00227 -0.00028 -0.00257 1.98212 A14 1.86388 0.00002 0.00300 -0.00195 0.00106 1.86494 A15 1.90226 -0.00000 -0.00094 0.00177 0.00079 1.90305 A16 1.91429 -0.00001 0.00263 -0.00142 0.00124 1.91553 A17 1.91967 0.00005 -0.00251 0.00228 -0.00025 1.91942 A18 1.87527 -0.00002 0.00039 -0.00053 -0.00012 1.87516 A19 2.01325 -0.00025 0.00039 -0.00128 -0.00091 2.01234 A20 2.13697 0.00019 0.00028 0.00121 0.00147 2.13844 A21 2.13296 0.00006 -0.00061 0.00008 -0.00056 2.13241 A22 1.85623 -0.00053 0.00380 -0.00247 0.00132 1.85755 A23 1.96479 -0.00001 0.00073 0.00021 0.00094 1.96574 A24 1.92477 0.00006 -0.00039 0.00101 0.00062 1.92539 A25 1.91024 -0.00005 0.00000 -0.00125 -0.00125 1.90899 A26 1.89228 -0.00008 0.00124 -0.00203 -0.00079 1.89148 A27 1.90110 0.00007 -0.00096 0.00120 0.00024 1.90134 A28 1.86798 0.00002 -0.00069 0.00090 0.00021 1.86819 A29 1.90018 -0.00011 0.00296 0.00063 0.00359 1.90376 A30 1.89525 0.00002 -0.00213 -0.00110 -0.00323 1.89201 A31 1.98749 0.00008 -0.00108 0.00097 -0.00014 1.98736 A32 1.87380 0.00003 -0.00010 0.00093 0.00085 1.87465 A33 1.90148 0.00001 0.00073 0.00017 0.00089 1.90236 A34 1.90240 -0.00004 -0.00030 -0.00158 -0.00191 1.90049 A35 1.92617 -0.00003 0.00055 -0.00061 -0.00004 1.92613 A36 1.90294 -0.00002 0.00077 -0.00189 -0.00107 1.90187 A37 1.90633 0.00010 -0.00147 0.00220 0.00074 1.90707 A38 1.98989 -0.00004 0.00014 -0.00053 -0.00039 1.98950 A39 1.87708 0.00001 0.00005 0.00070 0.00075 1.87783 A40 1.85881 -0.00001 -0.00027 0.00037 0.00010 1.85892 A41 1.91569 -0.00004 0.00052 -0.00018 0.00034 1.91603 A42 1.90713 0.00008 0.00041 0.00121 0.00161 1.90875 A43 1.84765 -0.00002 0.00076 0.00068 0.00143 1.84908 D1 -2.36840 0.00029 0.00835 0.03895 0.04730 -2.32110 D2 0.82309 0.00043 0.00818 0.05314 0.06130 0.88439 D3 1.73054 0.00036 0.01136 0.04132 0.05273 1.78326 D4 -1.36116 0.00051 0.01119 0.05552 0.06673 -1.29443 D5 -0.35804 0.00041 0.00875 0.04300 0.05174 -0.30630 D6 2.83345 0.00055 0.00858 0.05719 0.06574 2.89919 D7 1.17381 0.00064 0.00990 0.02277 0.03267 1.20649 D8 -1.92902 -0.00023 -0.00517 0.01926 0.01410 -1.91492 D9 -2.92081 0.00048 0.00988 0.01798 0.02786 -2.89295 D10 0.25954 -0.00039 -0.00518 0.01447 0.00929 0.26883 D11 -0.80382 0.00067 0.00751 0.02324 0.03074 -0.77308 D12 2.37654 -0.00020 -0.00756 0.01973 0.01216 2.38870 D13 -2.96264 -0.00002 -0.02455 -0.00335 -0.02787 -2.99051 D14 -0.84876 -0.00005 -0.02052 -0.00666 -0.02717 -0.87592 D15 1.17212 -0.00006 -0.01894 -0.00742 -0.02635 1.14577 D16 1.17584 0.00017 -0.02305 -0.00059 -0.02363 1.15221 D17 -2.99346 0.00015 -0.01902 -0.00390 -0.02293 -3.01639 D18 -0.97258 0.00014 -0.01744 -0.00467 -0.02211 -0.99469 D19 -0.92230 -0.00011 -0.02023 -0.00761 -0.02784 -0.95015 D20 1.19158 -0.00013 -0.01620 -0.01092 -0.02714 1.16444 D21 -3.07073 -0.00014 -0.01462 -0.01169 -0.02632 -3.09705 D22 -3.11963 0.00006 -0.00941 0.00640 -0.00300 -3.12262 D23 0.02094 0.00004 -0.00840 0.00870 0.00031 0.02126 D24 -0.02822 -0.00009 -0.00922 -0.00800 -0.01722 -0.04544 D25 3.11235 -0.00011 -0.00820 -0.00569 -0.01391 3.09844 D26 -3.11969 -0.00038 -0.00651 -0.00005 -0.00656 -3.12625 D27 -0.01548 0.00045 0.00802 0.00332 0.01134 -0.00414 D28 3.10641 -0.00004 0.00619 -0.00020 0.00599 3.11239 D29 0.99059 0.00003 0.00438 0.00154 0.00591 0.99650 D30 -1.05996 0.00000 0.00545 0.00059 0.00604 -1.05392 D31 1.02095 -0.00004 0.00198 0.00348 0.00545 1.02640 D32 -1.09487 0.00004 0.00018 0.00521 0.00538 -1.08949 D33 3.13777 0.00001 0.00125 0.00427 0.00551 -3.13991 D34 -1.03791 -0.00003 0.00136 0.00362 0.00500 -1.03291 D35 3.12946 0.00004 -0.00044 0.00535 0.00493 3.13439 D36 1.07891 0.00001 0.00063 0.00441 0.00505 1.08396 D37 2.08965 -0.00000 0.00053 0.00220 0.00275 2.09240 D38 -2.15858 -0.00001 0.00092 0.00304 0.00394 -2.15464 D39 -0.03567 0.00001 -0.00181 0.00086 -0.00094 -0.03661 D40 -1.05092 0.00002 -0.00045 -0.00011 -0.00055 -1.05147 D41 0.98403 0.00001 -0.00007 0.00074 0.00064 0.98467 D42 3.10694 0.00003 -0.00279 -0.00144 -0.00423 3.10270 D43 -3.12270 -0.00005 -0.00279 0.00265 -0.00013 -3.12283 D44 0.96215 0.00004 -0.00393 0.00509 0.00115 0.96330 D45 -1.06257 0.00000 -0.00328 0.00448 0.00121 -1.06137 D46 -0.98844 -0.00005 -0.00194 0.00265 0.00072 -0.98772 D47 3.09641 0.00004 -0.00308 0.00509 0.00200 3.09841 D48 1.07168 0.00000 -0.00242 0.00448 0.00206 1.07374 D49 1.03847 -0.00003 -0.00260 0.00326 0.00067 1.03913 D50 -1.15987 0.00006 -0.00374 0.00570 0.00195 -1.15792 D51 3.09859 0.00002 -0.00308 0.00508 0.00201 3.10059 D52 3.10276 0.00003 -0.00646 -0.00927 -0.01571 3.08705 D53 -1.16150 0.00003 -0.00503 -0.00787 -0.01288 -1.17439 D54 -1.03195 -0.00005 -0.00479 -0.01262 -0.01744 -1.04938 D55 0.98697 -0.00005 -0.00336 -0.01122 -0.01461 0.97237 D56 1.02477 -0.00008 -0.00504 -0.01201 -0.01704 1.00773 D57 3.04369 -0.00007 -0.00361 -0.01061 -0.01421 3.02948 Item Value Threshold Converged? Maximum Force 0.000894 0.002500 YES RMS Force 0.000202 0.001667 YES Maximum Displacement 0.172833 0.010000 NO RMS Displacement 0.038687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458664 0.000000 3 C 1.529432 2.422254 0.000000 4 C 1.535123 2.493099 2.544581 0.000000 5 C 2.477252 1.372375 3.588734 3.432757 0.000000 6 O 2.387785 2.905867 1.354639 3.726397 3.746555 7 O 2.443569 3.326674 1.212250 2.869042 4.619294 8 C 2.567883 3.858158 3.131313 1.534276 4.711730 9 C 3.826097 2.445469 4.746753 4.679651 1.520871 10 O 2.812075 2.277065 4.035792 3.694925 1.223279 11 C 3.929609 5.037443 4.534465 2.550371 5.841667 12 N 5.028883 6.280961 5.432808 3.836414 7.055090 13 H 1.094867 2.039357 2.140701 2.168089 2.497958 14 H 2.133523 1.009405 2.668579 2.919956 2.063813 15 H 2.129593 2.635278 3.459700 1.096573 3.198014 16 H 2.158742 2.787795 2.755616 1.097496 3.919031 17 H 3.220468 3.748784 1.879869 4.410503 4.660256 18 H 2.803964 4.113538 3.497398 2.174367 4.715475 19 H 2.814911 4.200848 2.794961 2.162582 5.219576 20 H 4.448964 3.156490 5.561252 5.032796 2.144313 21 H 4.466548 3.170689 5.238374 5.515170 2.135599 22 H 4.020177 2.561788 4.716822 4.820578 2.204154 23 H 4.200445 5.168036 4.660670 2.749989 6.114415 24 H 4.214738 5.134740 5.120595 2.795515 5.729063 25 H 5.894187 7.067110 6.354553 4.588325 7.815691 26 H 5.200181 6.523156 5.311318 4.133071 7.429151 6 7 8 9 10 6 O 0.000000 7 O 2.253537 0.000000 8 C 4.247145 3.213293 0.000000 9 C 4.806195 5.676312 6.080503 0.000000 10 O 4.086272 5.152160 4.694032 2.406456 0.000000 11 C 5.730039 4.393886 1.530736 7.101425 5.831990 12 N 6.512398 5.214061 2.461447 8.398624 6.901582 13 H 2.531957 3.192555 2.777039 3.997705 2.338888 14 H 3.218997 3.305879 4.359738 2.565395 3.166224 15 H 4.505511 3.921812 2.166476 4.364131 3.341385 16 H 4.060581 2.703961 2.170008 4.931240 4.447604 17 H 0.975403 2.286819 4.794941 5.615897 5.053401 18 H 4.355757 3.844249 1.097514 6.179396 4.417644 19 H 3.887737 2.584780 1.097781 6.579860 5.293322 20 H 5.753811 6.455701 6.426513 1.094173 2.734829 21 H 5.015619 6.250307 6.833493 1.094088 2.701803 22 H 4.849072 5.483232 6.301917 1.094578 3.314292 23 H 5.961216 4.299321 2.160582 7.239526 6.312221 24 H 6.277941 5.161003 2.158114 6.925417 5.627965 25 H 7.479905 6.081506 3.350041 9.101158 7.674062 26 H 6.367646 4.912093 2.717448 8.782253 7.355309 11 12 13 14 15 11 C 0.000000 12 N 1.467249 0.000000 13 H 4.202598 5.121483 0.000000 14 H 5.423528 6.729907 2.945940 0.000000 15 H 2.787492 4.133603 2.502470 3.144018 0.000000 16 H 2.794216 4.150604 3.066756 2.825343 1.768701 17 H 6.226446 6.910476 3.449138 3.889820 5.289534 18 H 2.146353 2.664179 2.564842 4.810848 2.523179 19 H 2.153844 2.696312 3.108614 4.596798 3.069840 20 H 7.276622 8.600249 4.579644 3.305006 4.489702 21 H 7.957706 9.189926 4.465188 3.355869 5.260611 22 H 7.282962 8.635147 4.447821 2.236940 4.636624 23 H 1.106332 2.167197 4.720829 5.350300 3.072219 24 H 1.097839 2.081285 4.391898 5.578722 2.583661 25 H 2.049954 1.018731 6.028055 7.469690 4.754352 26 H 2.045638 1.019671 5.364454 6.903060 4.655255 16 17 18 19 20 16 H 0.000000 17 H 4.598985 0.000000 18 H 3.080867 4.981290 0.000000 19 H 2.511043 4.236831 1.765152 0.000000 20 H 5.292773 6.600027 6.501230 7.067153 0.000000 21 H 5.846179 5.790290 6.823873 7.273128 1.763689 22 H 4.832359 5.540129 6.574789 6.701794 1.781867 23 H 2.537812 6.376258 3.059094 2.519615 7.421875 24 H 3.149105 6.890276 2.478379 3.059718 6.940061 25 H 4.789951 7.876628 3.589731 3.641833 9.217835 26 H 4.324531 6.627265 3.048845 2.524546 9.090104 21 22 23 24 25 21 H 0.000000 22 H 1.780604 0.000000 23 H 8.164763 7.260786 0.000000 24 H 7.808618 7.195222 1.766202 0.000000 25 H 9.940808 9.320026 2.468016 2.353517 0.000000 26 H 9.548952 8.941665 2.436628 2.930652 1.627348 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375663 0.245497 0.109635 2 7 0 -1.652367 -0.128171 -0.488779 3 6 0 -0.215777 1.761972 -0.008275 4 6 0 0.810719 -0.513658 -0.500925 5 6 0 -2.530127 -0.976907 0.137798 6 8 0 -1.090250 2.419825 0.790208 7 8 0 0.569378 2.335864 -0.731965 8 6 0 2.130692 -0.295323 0.250075 9 6 0 -3.803431 -1.282121 -0.635888 10 8 0 -2.308518 -1.454358 1.242036 11 6 0 3.289808 -1.093576 -0.351917 12 7 0 4.518575 -0.868588 0.417714 13 1 0 -0.473299 -0.006159 1.170706 14 1 0 -1.866518 0.208142 -1.416103 15 1 0 0.548094 -1.578226 -0.486917 16 1 0 0.923453 -0.216501 -1.551395 17 1 0 -0.933304 3.371648 0.645946 18 1 0 2.022093 -0.583940 1.303377 19 1 0 2.386775 0.772047 0.233765 20 1 0 -3.860607 -2.359194 -0.819901 21 1 0 -4.660201 -1.010688 -0.011951 22 1 0 -3.878873 -0.752956 -1.591081 23 1 0 3.379471 -0.843151 -1.425798 24 1 0 3.057225 -2.165232 -0.299864 25 1 0 5.271053 -1.443113 0.041535 26 1 0 4.818963 0.098682 0.299882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153441 0.4631328 0.3712341 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 728.0803859163 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369426928 A.U. after 12 cycles Convg = 0.4149D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001843217 RMS 0.000300911 Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.79D-01 DXMaxT set to 6.88D-01 Eigenvalues --- 0.00190 0.00231 0.00232 0.00486 0.00863 Eigenvalues --- 0.01413 0.01504 0.02137 0.02192 0.02623 Eigenvalues --- 0.03386 0.03464 0.03969 0.04018 0.04380 Eigenvalues --- 0.04493 0.04727 0.04750 0.04925 0.05403 Eigenvalues --- 0.05515 0.07374 0.07662 0.08108 0.08262 Eigenvalues --- 0.08442 0.09068 0.12296 0.12321 0.12718 Eigenvalues --- 0.15817 0.15979 0.16000 0.16011 0.16039 Eigenvalues --- 0.16052 0.18003 0.18097 0.19778 0.21871 Eigenvalues --- 0.21947 0.22851 0.23894 0.24959 0.25078 Eigenvalues --- 0.25303 0.26815 0.27576 0.28147 0.29523 Eigenvalues --- 0.34101 0.34240 0.34294 0.34415 0.34464 Eigenvalues --- 0.34540 0.34573 0.34644 0.34698 0.34923 Eigenvalues --- 0.36045 0.37270 0.39291 0.43925 0.44110 Eigenvalues --- 0.45402 0.62409 0.64384 0.72122 0.89962 Eigenvalues --- 0.93453 1.014811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.18365 -0.73895 -0.33199 0.03834 -0.22228 DIIS coeff's: 0.13394 -0.06875 0.00604 Cosine: 0.928 > 0.500 Length: 1.230 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08060085 RMS(Int)= 0.00369241 Iteration 2 RMS(Cart)= 0.00460555 RMS(Int)= 0.00004997 Iteration 3 RMS(Cart)= 0.00001641 RMS(Int)= 0.00004871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75648 0.00004 -0.00355 -0.00041 -0.00397 2.75251 R2 2.89021 0.00052 -0.00065 -0.00019 -0.00084 2.88937 R3 2.90096 0.00054 -0.00171 0.00224 0.00053 2.90150 R4 2.06900 -0.00005 -0.00076 -0.00060 -0.00136 2.06764 R5 2.59341 0.00029 -0.00024 0.00040 0.00016 2.59357 R6 1.90750 0.00092 -0.00186 0.00152 -0.00034 1.90715 R7 2.55990 -0.00184 0.00947 -0.00051 0.00897 2.56886 R8 2.29082 -0.00034 -0.00097 -0.00037 -0.00135 2.28947 R9 2.89936 0.00002 0.00108 -0.00083 0.00025 2.89961 R10 2.07222 0.00014 0.00006 0.00065 0.00071 2.07294 R11 2.07397 0.00004 0.00049 -0.00010 0.00040 2.07436 R12 2.87403 0.00012 -0.00031 -0.00016 -0.00047 2.87356 R13 2.31166 -0.00022 -0.00014 -0.00031 -0.00044 2.31122 R14 1.84324 0.00052 -0.00270 0.00009 -0.00261 1.84063 R15 2.89267 -0.00004 0.00064 0.00026 0.00091 2.89358 R16 2.07400 0.00006 0.00001 -0.00022 -0.00021 2.07379 R17 2.07451 -0.00030 -0.00055 0.00036 -0.00019 2.07431 R18 2.06769 0.00010 -0.00093 0.00025 -0.00069 2.06700 R19 2.06753 0.00002 0.00033 0.00013 0.00046 2.06799 R20 2.06845 0.00000 0.00024 0.00002 0.00026 2.06872 R21 2.77270 0.00015 -0.00184 -0.00005 -0.00188 2.77082 R22 2.09067 0.00006 -0.00007 0.00013 0.00006 2.09073 R23 2.07462 0.00005 -0.00007 0.00000 -0.00007 2.07455 R24 1.92512 0.00008 -0.00064 0.00012 -0.00052 1.92460 R25 1.92690 0.00006 -0.00072 0.00006 -0.00066 1.92624 A1 1.89006 -0.00043 -0.00038 -0.00202 -0.00242 1.88764 A2 1.96771 -0.00022 -0.00263 0.00041 -0.00223 1.96548 A3 1.83449 -0.00000 -0.00118 -0.00085 -0.00203 1.83247 A4 1.95938 0.00077 -0.00285 -0.00037 -0.00323 1.95615 A5 1.88803 -0.00012 0.00548 -0.00049 0.00497 1.89300 A6 1.91846 -0.00006 0.00201 0.00321 0.00526 1.92371 A7 2.13049 -0.00038 0.00704 0.00059 0.00738 2.13787 A8 2.06829 0.00018 -0.00713 -0.00131 -0.00868 2.05961 A9 2.08265 0.00019 -0.00088 -0.00021 -0.00135 2.08131 A10 1.94829 0.00000 -0.00284 0.00139 -0.00159 1.94670 A11 2.19338 0.00032 0.00208 -0.00161 0.00033 2.19371 A12 2.14134 -0.00033 0.00112 0.00015 0.00113 2.14247 A13 1.98212 0.00092 -0.00228 0.00095 -0.00133 1.98079 A14 1.86494 -0.00025 -0.00079 0.00412 0.00333 1.86827 A15 1.90305 -0.00028 0.00196 -0.00093 0.00104 1.90408 A16 1.91553 -0.00041 0.00067 0.00024 0.00090 1.91642 A17 1.91942 -0.00013 0.00097 -0.00325 -0.00228 1.91714 A18 1.87516 0.00011 -0.00048 -0.00103 -0.00153 1.87363 A19 2.01234 -0.00009 -0.00157 0.00016 -0.00141 2.01093 A20 2.13844 -0.00000 0.00206 0.00057 0.00263 2.14107 A21 2.13241 0.00009 -0.00051 -0.00072 -0.00123 2.13118 A22 1.85755 -0.00075 0.00194 -0.00342 -0.00147 1.85608 A23 1.96574 -0.00016 0.00127 -0.00002 0.00125 1.96699 A24 1.92539 0.00000 0.00106 -0.00144 -0.00039 1.92501 A25 1.90899 0.00013 -0.00147 0.00111 -0.00036 1.90863 A26 1.89148 0.00002 -0.00136 0.00072 -0.00064 1.89084 A27 1.90134 0.00001 0.00014 -0.00038 -0.00024 1.90110 A28 1.86819 -0.00000 0.00031 0.00002 0.00033 1.86852 A29 1.90376 -0.00041 0.00635 -0.00271 0.00363 1.90740 A30 1.89201 0.00033 -0.00583 0.00259 -0.00326 1.88875 A31 1.98736 0.00009 -0.00039 0.00057 0.00016 1.98752 A32 1.87465 -0.00003 0.00116 -0.00050 0.00066 1.87531 A33 1.90236 0.00005 0.00174 -0.00045 0.00127 1.90363 A34 1.90049 -0.00003 -0.00292 0.00046 -0.00248 1.89800 A35 1.92613 -0.00001 0.00014 0.00017 0.00029 1.92642 A36 1.90187 0.00001 -0.00169 0.00099 -0.00076 1.90112 A37 1.90707 0.00008 0.00026 0.00052 0.00077 1.90784 A38 1.98950 -0.00002 0.00152 -0.00220 -0.00069 1.98881 A39 1.87783 -0.00004 0.00026 0.00041 0.00067 1.87850 A40 1.85892 -0.00002 -0.00039 0.00019 -0.00021 1.85870 A41 1.91603 0.00004 0.00116 -0.00009 0.00106 1.91708 A42 1.90875 -0.00003 0.00259 0.00003 0.00261 1.91136 A43 1.84908 -0.00006 0.00241 -0.00064 0.00175 1.85083 D1 -2.32110 0.00059 0.07212 0.05836 0.13052 -2.19058 D2 0.88439 0.00073 0.09279 0.07535 0.16808 1.05247 D3 1.78326 0.00007 0.07792 0.06004 0.13799 1.92125 D4 -1.29443 0.00021 0.09859 0.07703 0.17555 -1.11888 D5 -0.30630 0.00026 0.07758 0.05646 0.13411 -0.17219 D6 2.89919 0.00040 0.09824 0.07344 0.17168 3.07086 D7 1.20649 0.00003 0.03375 0.03036 0.06409 1.27058 D8 -1.91492 0.00027 0.03534 0.03497 0.07031 -1.84461 D9 -2.89295 -0.00003 0.02812 0.02916 0.05726 -2.83569 D10 0.26883 0.00021 0.02971 0.03376 0.06348 0.33231 D11 -0.77308 0.00031 0.03257 0.03261 0.06518 -0.70790 D12 2.38870 0.00055 0.03416 0.03722 0.07140 2.46010 D13 -2.99051 0.00028 -0.01858 -0.00974 -0.02832 -3.01883 D14 -0.87592 0.00017 -0.01971 -0.00600 -0.02571 -0.90164 D15 1.14577 0.00002 -0.01972 -0.00549 -0.02521 1.12056 D16 1.15221 0.00043 -0.01391 -0.00710 -0.02102 1.13119 D17 -3.01639 0.00031 -0.01505 -0.00336 -0.01841 -3.03480 D18 -0.99469 0.00016 -0.01505 -0.00286 -0.01792 -1.01261 D19 -0.95015 0.00011 -0.02036 -0.00845 -0.02880 -0.97895 D20 1.16444 -0.00001 -0.02150 -0.00471 -0.02619 1.13825 D21 -3.09705 -0.00016 -0.02150 -0.00420 -0.02569 -3.12274 D22 -3.12262 0.00019 -0.00891 0.01186 0.00300 -3.11962 D23 0.02126 0.00010 -0.00357 0.00786 0.00435 0.02560 D24 -0.04544 0.00004 -0.02990 -0.00530 -0.03526 -0.08070 D25 3.09844 -0.00004 -0.02456 -0.00930 -0.03392 3.06452 D26 -3.12625 0.00018 0.00457 0.00708 0.01160 -3.11466 D27 -0.00414 -0.00004 0.00292 0.00261 0.00558 0.00143 D28 3.11239 -0.00012 0.00396 0.00554 0.00950 3.12189 D29 0.99650 -0.00003 0.00408 0.00566 0.00974 1.00624 D30 -1.05392 -0.00011 0.00396 0.00582 0.00978 -1.04414 D31 1.02640 -0.00011 0.00599 -0.00050 0.00550 1.03190 D32 -1.08949 -0.00003 0.00611 -0.00038 0.00574 -1.08375 D33 -3.13991 -0.00011 0.00599 -0.00022 0.00578 -3.13414 D34 -1.03291 0.00008 0.00564 0.00256 0.00820 -1.02471 D35 3.13439 0.00016 0.00576 0.00268 0.00844 -3.14036 D36 1.08396 0.00008 0.00564 0.00284 0.00848 1.09244 D37 2.09240 -0.00006 0.00434 -0.00056 0.00378 2.09618 D38 -2.15464 -0.00014 0.00595 -0.00120 0.00474 -2.14990 D39 -0.03661 0.00012 -0.00229 0.00163 -0.00066 -0.03727 D40 -1.05147 0.00003 -0.00098 0.00342 0.00245 -1.04902 D41 0.98467 -0.00006 0.00063 0.00279 0.00341 0.98808 D42 3.10270 0.00021 -0.00761 0.00562 -0.00199 3.10072 D43 -3.12283 0.00005 0.00438 -0.00168 0.00270 -3.12013 D44 0.96330 0.00008 0.00359 0.00031 0.00391 0.96721 D45 -1.06137 0.00005 0.00493 -0.00076 0.00416 -1.05720 D46 -0.98772 -0.00004 0.00560 -0.00301 0.00258 -0.98514 D47 3.09841 -0.00001 0.00481 -0.00103 0.00379 3.10220 D48 1.07374 -0.00004 0.00614 -0.00209 0.00404 1.07778 D49 1.03913 -0.00002 0.00530 -0.00280 0.00249 1.04163 D50 -1.15792 0.00000 0.00451 -0.00082 0.00370 -1.15422 D51 3.10059 -0.00003 0.00585 -0.00189 0.00396 3.10455 D52 3.08705 0.00007 -0.02652 -0.00459 -0.03114 3.05591 D53 -1.17439 0.00001 -0.02153 -0.00540 -0.02694 -1.20133 D54 -1.04938 0.00006 -0.02767 -0.00477 -0.03242 -1.08180 D55 0.97237 0.00000 -0.02268 -0.00557 -0.02822 0.94415 D56 1.00773 -0.00000 -0.02705 -0.00557 -0.03264 0.97509 D57 3.02948 -0.00006 -0.02207 -0.00637 -0.02844 3.00104 Item Value Threshold Converged? Maximum Force 0.001843 0.002500 YES RMS Force 0.000301 0.001667 YES Maximum Displacement 0.428467 0.010000 NO RMS Displacement 0.081054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456565 0.000000 3 C 1.528987 2.418090 0.000000 4 C 1.535405 2.489765 2.541681 0.000000 5 C 2.480504 1.372457 3.540452 3.496771 0.000000 6 O 2.389935 2.939215 1.359384 3.720391 3.681019 7 O 2.442752 3.294611 1.211538 2.873736 4.562536 8 C 2.567110 3.856481 3.114264 1.534408 4.774504 9 C 3.825818 2.444238 4.711954 4.714284 1.520625 10 O 2.822334 2.278570 3.958419 3.818914 1.223044 11 C 3.930511 5.037932 4.518167 2.551943 5.934249 12 N 5.028067 6.280565 5.410924 3.836767 7.139425 13 H 1.094146 2.035509 2.143465 2.171621 2.486190 14 H 2.126188 1.009223 2.723062 2.838064 2.062950 15 H 2.132630 2.645790 3.460543 1.096951 3.312320 16 H 2.159907 2.773986 2.761123 1.097705 3.967996 17 H 3.220420 3.766157 1.881994 4.404847 4.577551 18 H 2.806669 4.122524 3.481940 2.174119 4.786880 19 H 2.809047 4.188072 2.769265 2.162362 5.244211 20 H 4.452754 3.158766 5.541298 5.096820 2.146488 21 H 4.464648 3.166251 5.168582 5.552865 2.133150 22 H 4.016211 2.560147 4.709449 4.808104 2.204154 23 H 4.199917 5.161864 4.644853 2.752933 6.199008 24 H 4.218714 5.143587 5.109245 2.796114 5.852276 25 H 5.892904 7.066118 6.338214 4.588484 7.907351 26 H 5.212968 6.530008 5.302864 4.144900 7.505074 6 7 8 9 10 6 O 0.000000 7 O 2.257848 0.000000 8 C 4.206562 3.222066 0.000000 9 C 4.788797 5.610598 6.119191 0.000000 10 O 3.925083 5.093093 4.822195 2.405229 0.000000 11 C 5.693124 4.397194 1.531217 7.163216 6.016163 12 N 6.457134 5.220468 2.461286 8.457090 7.073074 13 H 2.514004 3.209314 2.792668 3.991285 2.320024 14 H 3.371317 3.299166 4.292766 2.563309 3.165891 15 H 4.505554 3.926014 2.167528 4.439237 3.544267 16 H 4.074577 2.706474 2.168614 4.948559 4.552760 17 H 0.974020 2.290542 4.757497 5.573267 4.879959 18 H 4.305180 3.858896 1.097401 6.232196 4.554399 19 H 3.833524 2.593741 1.097680 6.587141 5.359677 20 H 5.725209 6.426944 6.491643 1.093810 2.735639 21 H 4.956417 6.136396 6.881118 1.094333 2.698658 22 H 4.907251 5.424001 6.294151 1.094717 3.313545 23 H 5.933929 4.294998 2.160465 7.290567 6.485358 24 H 6.249894 5.164166 2.159072 7.015056 5.863390 25 H 7.430967 6.095573 3.349266 9.165552 7.860473 26 H 6.325624 4.931753 2.731735 8.832609 7.505220 11 12 13 14 15 11 C 0.000000 12 N 1.466254 0.000000 13 H 4.218100 5.139102 0.000000 14 H 5.329728 6.647276 2.947783 0.000000 15 H 2.792668 4.136019 2.499404 3.049089 0.000000 16 H 2.790389 4.147525 3.070004 2.719612 1.768177 17 H 6.189686 6.855689 3.438641 4.030414 5.288945 18 H 2.146214 2.662557 2.585697 4.765336 2.521732 19 H 2.154015 2.697334 3.123148 4.544676 3.070447 20 H 7.382889 8.697639 4.547408 3.297672 4.591970 21 H 8.031870 9.264393 4.482238 3.358335 5.356689 22 H 7.274258 8.628209 4.447238 2.235559 4.643092 23 H 1.106366 2.165871 4.733152 5.242614 3.081202 24 H 1.097802 2.080894 4.407172 5.476524 2.588130 25 H 2.049594 1.018454 6.039652 7.377369 4.752191 26 H 2.046304 1.019324 5.400543 6.839111 4.667059 16 17 18 19 20 16 H 0.000000 17 H 4.611584 0.000000 18 H 3.079682 4.936145 0.000000 19 H 2.512166 4.185756 1.765195 0.000000 20 H 5.361378 6.556257 6.560402 7.103935 0.000000 21 H 5.848074 5.689273 6.903388 7.272867 1.764024 22 H 4.796808 5.576350 6.586727 6.678755 1.782491 23 H 2.534929 6.347125 3.058701 2.517708 7.534091 24 H 3.141516 6.861914 2.480390 3.060276 7.073140 25 H 4.791267 7.830029 3.580084 3.648795 9.327065 26 H 4.329900 6.584525 3.065907 2.542739 9.180704 21 22 23 24 25 21 H 0.000000 22 H 1.779335 0.000000 23 H 8.213502 7.236949 0.000000 24 H 7.925908 7.199810 1.766059 0.000000 25 H 10.023202 9.311130 2.478390 2.342255 0.000000 26 H 9.604216 8.935036 2.427943 2.929945 1.627920 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361529 0.191784 0.098631 2 7 0 -1.622485 -0.197725 -0.517693 3 6 0 -0.212565 1.707342 -0.038103 4 6 0 0.840377 -0.561617 -0.488974 5 6 0 -2.578435 -0.919690 0.152057 6 8 0 -1.056239 2.369118 0.797475 7 8 0 0.532194 2.278066 -0.804545 8 6 0 2.153884 -0.295354 0.258162 9 6 0 -3.818572 -1.261484 -0.658828 10 8 0 -2.449599 -1.263104 1.318807 11 6 0 3.334491 -1.076476 -0.325483 12 7 0 4.554196 -0.807618 0.442589 13 1 0 -0.478077 -0.050612 1.159204 14 1 0 -1.751684 0.000682 -1.498750 15 1 0 0.600257 -1.631212 -0.448876 16 1 0 0.951860 -0.290571 -1.546832 17 1 0 -0.917319 3.318795 0.631554 18 1 0 2.050999 -0.565136 1.316898 19 1 0 2.383102 0.777449 0.220045 20 1 0 -3.927747 -2.348576 -0.711107 21 1 0 -4.692309 -0.869044 -0.129546 22 1 0 -3.810074 -0.853602 -1.674686 23 1 0 3.421777 -0.842635 -1.403325 24 1 0 3.127989 -2.152419 -0.255667 25 1 0 5.314640 -1.391704 0.099343 26 1 0 4.847848 0.156304 0.288819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2650565 0.4510625 0.3710401 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.8859466327 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369671355 A.U. after 12 cycles Convg = 0.9405D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005569074 RMS 0.000631194 Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 4.28D-01 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00144 0.00230 0.00232 0.00459 0.00852 Eigenvalues --- 0.01442 0.01505 0.02138 0.02199 0.02643 Eigenvalues --- 0.03380 0.03456 0.03967 0.04080 0.04396 Eigenvalues --- 0.04474 0.04727 0.04748 0.04925 0.05393 Eigenvalues --- 0.05511 0.07380 0.07692 0.08135 0.08275 Eigenvalues --- 0.08434 0.09069 0.12303 0.12319 0.12719 Eigenvalues --- 0.15838 0.15965 0.16002 0.16014 0.16039 Eigenvalues --- 0.16105 0.17902 0.18017 0.19774 0.21873 Eigenvalues --- 0.21959 0.22887 0.24115 0.24959 0.25096 Eigenvalues --- 0.25291 0.26837 0.27588 0.28168 0.29734 Eigenvalues --- 0.34103 0.34238 0.34295 0.34416 0.34467 Eigenvalues --- 0.34549 0.34575 0.34643 0.34702 0.34931 Eigenvalues --- 0.36050 0.37436 0.39291 0.43935 0.44117 Eigenvalues --- 0.45633 0.62500 0.64369 0.72272 0.93409 Eigenvalues --- 1.00061 1.042151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.94282 -2.15644 0.37076 0.59963 0.02988 DIIS coeff's: 0.20214 0.00149 0.01541 -0.00568 Cosine: 0.837 > 0.410 Length: 2.078 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03677877 RMS(Int)= 0.00083236 Iteration 2 RMS(Cart)= 0.00096985 RMS(Int)= 0.00002887 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75251 0.00103 0.00028 0.00159 0.00187 2.75438 R2 2.88937 0.00111 0.00025 0.00205 0.00230 2.89167 R3 2.90150 0.00023 0.00275 -0.00362 -0.00087 2.90062 R4 2.06764 0.00010 -0.00021 0.00041 0.00020 2.06783 R5 2.59357 0.00100 0.00050 0.00128 0.00177 2.59534 R6 1.90715 0.00138 0.00236 -0.00020 0.00216 1.90931 R7 2.56886 -0.00557 -0.00449 -0.00219 -0.00668 2.56218 R8 2.28947 0.00046 0.00024 0.00079 0.00103 2.29050 R9 2.89961 -0.00002 -0.00084 0.00002 -0.00082 2.89879 R10 2.07294 0.00005 0.00068 -0.00053 0.00015 2.07309 R11 2.07436 0.00010 -0.00014 0.00062 0.00047 2.07484 R12 2.87356 0.00031 -0.00016 0.00037 0.00021 2.87378 R13 2.31122 -0.00033 0.00005 -0.00050 -0.00046 2.31076 R14 1.84063 0.00179 0.00058 0.00122 0.00180 1.84243 R15 2.89358 -0.00020 -0.00027 -0.00042 -0.00070 2.89288 R16 2.07379 0.00008 -0.00005 0.00004 -0.00001 2.07378 R17 2.07431 -0.00027 0.00002 0.00006 0.00008 2.07439 R18 2.06700 0.00026 0.00045 0.00031 0.00076 2.06776 R19 2.06799 -0.00008 0.00008 -0.00036 -0.00028 2.06771 R20 2.06872 -0.00004 0.00015 -0.00019 -0.00003 2.06868 R21 2.77082 0.00057 0.00116 0.00052 0.00168 2.77250 R22 2.09073 0.00007 0.00016 -0.00013 0.00003 2.09075 R23 2.07455 0.00004 0.00000 0.00002 0.00003 2.07457 R24 1.92460 0.00017 0.00029 0.00006 0.00036 1.92496 R25 1.92624 0.00018 0.00021 0.00021 0.00043 1.92667 A1 1.88764 -0.00049 -0.00218 -0.00186 -0.00400 1.88364 A2 1.96548 -0.00046 0.00009 -0.00461 -0.00451 1.96097 A3 1.83247 0.00016 -0.00176 0.00339 0.00164 1.83411 A4 1.95615 0.00098 0.00231 -0.00185 0.00044 1.95659 A5 1.89300 -0.00023 -0.00100 0.00197 0.00096 1.89396 A6 1.92371 -0.00002 0.00212 0.00343 0.00554 1.92925 A7 2.13787 -0.00074 -0.00134 0.00033 -0.00090 2.13697 A8 2.05961 0.00041 0.00003 -0.00140 -0.00126 2.05835 A9 2.08131 0.00033 -0.00013 0.00110 0.00109 2.08240 A10 1.94670 0.00022 0.00164 0.00038 0.00213 1.94882 A11 2.19371 0.00033 -0.00138 0.00029 -0.00099 2.19271 A12 2.14247 -0.00055 -0.00067 -0.00071 -0.00128 2.14119 A13 1.98079 0.00121 0.00335 -0.00063 0.00272 1.98351 A14 1.86827 -0.00036 0.00178 -0.00074 0.00103 1.86931 A15 1.90408 -0.00044 -0.00081 -0.00083 -0.00162 1.90247 A16 1.91642 -0.00051 -0.00151 0.00028 -0.00124 1.91518 A17 1.91714 -0.00014 -0.00176 0.00080 -0.00096 1.91618 A18 1.87363 0.00019 -0.00122 0.00118 -0.00004 1.87359 A19 2.01093 0.00005 0.00057 -0.00007 0.00052 2.01145 A20 2.14107 -0.00011 -0.00007 0.00044 0.00039 2.14146 A21 2.13118 0.00006 -0.00052 -0.00040 -0.00090 2.13027 A22 1.85608 -0.00054 -0.00547 0.00402 -0.00145 1.85462 A23 1.96699 -0.00042 -0.00075 -0.00127 -0.00202 1.96496 A24 1.92501 0.00010 -0.00177 0.00282 0.00105 1.92606 A25 1.90863 0.00023 0.00200 -0.00118 0.00082 1.90945 A26 1.89084 0.00012 0.00049 0.00066 0.00115 1.89199 A27 1.90110 0.00006 -0.00027 -0.00021 -0.00048 1.90062 A28 1.86852 -0.00008 0.00035 -0.00082 -0.00047 1.86805 A29 1.90740 -0.00078 -0.00539 -0.00150 -0.00688 1.90052 A30 1.88875 0.00062 0.00487 0.00055 0.00543 1.89418 A31 1.98752 0.00016 0.00113 0.00084 0.00201 1.98953 A32 1.87531 -0.00009 -0.00074 -0.00064 -0.00141 1.87391 A33 1.90363 0.00009 -0.00129 0.00023 -0.00102 1.90261 A34 1.89800 -0.00002 0.00125 0.00045 0.00174 1.89974 A35 1.92642 -0.00002 -0.00012 0.00013 0.00002 1.92644 A36 1.90112 0.00001 0.00107 -0.00035 0.00074 1.90186 A37 1.90784 0.00005 0.00060 -0.00093 -0.00033 1.90752 A38 1.98881 0.00005 -0.00149 0.00184 0.00035 1.98916 A39 1.87850 -0.00006 -0.00027 -0.00038 -0.00066 1.87784 A40 1.85870 -0.00003 0.00025 -0.00043 -0.00018 1.85852 A41 1.91708 0.00003 -0.00036 -0.00041 -0.00076 1.91633 A42 1.91136 -0.00012 -0.00107 0.00013 -0.00093 1.91043 A43 1.85083 -0.00008 -0.00153 -0.00022 -0.00172 1.84911 D1 -2.19058 0.00047 0.03474 0.01761 0.05234 -2.13824 D2 1.05247 0.00049 0.04664 0.01722 0.06392 1.11639 D3 1.92125 -0.00011 0.03327 0.02448 0.05771 1.97896 D4 -1.11888 -0.00009 0.04518 0.02409 0.06930 -1.04959 D5 -0.17219 0.00006 0.03178 0.02069 0.05243 -0.11976 D6 3.07086 0.00008 0.04369 0.02030 0.06401 3.13487 D7 1.27058 0.00014 0.02195 0.02234 0.04429 1.31487 D8 -1.84461 0.00045 0.02525 0.02444 0.04969 -1.79492 D9 -2.83569 -0.00014 0.02212 0.01386 0.03599 -2.79970 D10 0.33231 0.00017 0.02543 0.01597 0.04138 0.37369 D11 -0.70790 0.00031 0.02558 0.01833 0.04392 -0.66397 D12 2.46010 0.00062 0.02888 0.02044 0.04931 2.50942 D13 -3.01883 0.00031 0.03269 -0.00778 0.02490 -2.99393 D14 -0.90164 0.00017 0.03409 -0.00833 0.02576 -0.87587 D15 1.12056 -0.00002 0.03322 -0.00776 0.02545 1.14601 D16 1.13119 0.00057 0.03366 -0.00054 0.03314 1.16432 D17 -3.03480 0.00043 0.03507 -0.00109 0.03400 -3.00080 D18 -1.01261 0.00024 0.03419 -0.00052 0.03369 -0.97892 D19 -0.97895 0.00022 0.03193 -0.00417 0.02774 -0.95120 D20 1.13825 0.00008 0.03333 -0.00472 0.02861 1.16686 D21 -3.12274 -0.00011 0.03246 -0.00415 0.02829 -3.09445 D22 -3.11962 0.00027 0.02011 -0.00573 0.01434 -3.10528 D23 0.02560 0.00021 0.01281 0.00210 0.01485 0.04046 D24 -0.08070 0.00025 0.00789 -0.00548 0.00247 -0.07823 D25 3.06452 0.00019 0.00059 0.00235 0.00298 3.06751 D26 -3.11466 0.00028 0.00479 0.00583 0.01066 -3.10400 D27 0.00143 -0.00001 0.00167 0.00382 0.00545 0.00689 D28 3.12189 -0.00011 -0.00394 -0.00219 -0.00613 3.11576 D29 1.00624 -0.00005 -0.00280 -0.00417 -0.00696 0.99928 D30 -1.04414 -0.00016 -0.00338 -0.00413 -0.00750 -1.05165 D31 1.03190 -0.00009 -0.00735 -0.00103 -0.00838 1.02352 D32 -1.08375 -0.00003 -0.00620 -0.00301 -0.00921 -1.09297 D33 -3.13414 -0.00014 -0.00678 -0.00297 -0.00975 3.13930 D34 -1.02471 0.00007 -0.00390 -0.00311 -0.00702 -1.03173 D35 -3.14036 0.00013 -0.00276 -0.00510 -0.00786 3.13497 D36 1.09244 0.00002 -0.00334 -0.00505 -0.00840 1.08405 D37 2.09618 -0.00006 -0.00258 0.00474 0.00215 2.09833 D38 -2.14990 -0.00024 -0.00376 0.00346 -0.00027 -2.15017 D39 -0.03727 0.00028 0.00221 0.00497 0.00719 -0.03008 D40 -1.04902 -0.00001 0.00470 -0.00303 0.00164 -1.04737 D41 0.98808 -0.00019 0.00351 -0.00431 -0.00078 0.98730 D42 3.10072 0.00034 0.00949 -0.00281 0.00668 3.10739 D43 -3.12013 0.00007 0.00122 -0.00542 -0.00420 -3.12433 D44 0.96721 0.00002 0.00242 -0.00760 -0.00518 0.96203 D45 -1.05720 0.00002 0.00118 -0.00638 -0.00519 -1.06240 D46 -0.98514 0.00001 -0.00117 -0.00222 -0.00339 -0.98853 D47 3.10220 -0.00004 0.00003 -0.00440 -0.00437 3.09783 D48 1.07778 -0.00005 -0.00121 -0.00317 -0.00438 1.07340 D49 1.04163 0.00002 -0.00064 -0.00294 -0.00358 1.03805 D50 -1.15422 -0.00004 0.00057 -0.00512 -0.00456 -1.15878 D51 3.10455 -0.00004 -0.00068 -0.00389 -0.00457 3.09998 D52 3.05591 0.00015 0.00444 0.00325 0.00770 3.06361 D53 -1.20133 0.00001 0.00184 0.00283 0.00466 -1.19667 D54 -1.08180 0.00019 0.00471 0.00423 0.00895 -1.07285 D55 0.94415 0.00005 0.00211 0.00381 0.00591 0.95006 D56 0.97509 0.00014 0.00394 0.00453 0.00848 0.98357 D57 3.00104 0.00000 0.00134 0.00411 0.00544 3.00648 Item Value Threshold Converged? Maximum Force 0.005569 0.002500 NO RMS Force 0.000631 0.001667 YES Maximum Displacement 0.175522 0.010000 NO RMS Displacement 0.036799 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457556 0.000000 3 C 1.530207 2.416370 0.000000 4 C 1.534944 2.486448 2.542689 0.000000 5 C 2.481581 1.373395 3.518602 3.518894 0.000000 6 O 2.389846 2.961906 1.355847 3.713466 3.664259 7 O 2.443725 3.272603 1.212082 2.881436 4.528755 8 C 2.568650 3.854047 3.136949 1.533975 4.784339 9 C 3.827343 2.445510 4.702833 4.721188 1.520737 10 O 2.823320 2.279438 3.917057 3.867071 1.222802 11 C 3.929698 5.030421 4.535842 2.549557 5.949734 12 N 5.030004 6.276183 5.438406 3.835888 7.150595 13 H 1.094250 2.037672 2.145323 2.175305 2.484717 14 H 2.127227 1.010365 2.746708 2.806028 2.065370 15 H 2.133067 2.631345 3.460398 1.097030 3.344551 16 H 2.158497 2.780004 2.745504 1.097956 4.001562 17 H 3.220405 3.777914 1.878630 4.399831 4.549251 18 H 2.806833 4.113757 3.510208 2.174498 4.785407 19 H 2.815360 4.197530 2.801521 2.162613 5.253148 20 H 4.446128 3.156773 5.529353 5.106587 2.141842 21 H 4.473504 3.170781 5.153711 5.566972 2.137153 22 H 4.020256 2.563314 4.721142 4.795064 2.205629 23 H 4.198573 5.157259 4.655632 2.748488 6.220138 24 H 4.216060 5.128714 5.122783 2.795450 5.869485 25 H 5.894003 7.059549 6.361680 4.587071 7.922490 26 H 5.213162 6.528614 5.329510 4.140926 7.512491 6 7 8 9 10 6 O 0.000000 7 O 2.254379 0.000000 8 C 4.200104 3.282850 0.000000 9 C 4.806142 5.576540 6.118304 0.000000 10 O 3.853924 5.054997 4.850343 2.404535 0.000000 11 C 5.685761 4.450204 1.530849 7.160261 6.063937 12 N 6.451793 5.296341 2.461724 8.452649 7.109934 13 H 2.502117 3.220672 2.788184 3.991758 2.314545 14 H 3.441283 3.286944 4.274060 2.566241 3.168130 15 H 4.504398 3.924801 2.166301 4.439029 3.631269 16 H 4.061018 2.679611 2.167722 4.972363 4.606211 17 H 0.974973 2.284918 4.765389 5.575802 4.801193 18 H 4.299823 3.928791 1.097396 6.218610 4.571604 19 H 3.828761 2.681035 1.097721 6.596236 5.368180 20 H 5.725381 6.402123 6.482291 1.094212 2.728351 21 H 4.971480 6.088673 6.892867 1.094185 2.702434 22 H 4.968334 5.400172 6.282021 1.094700 3.314131 23 H 5.926105 4.331955 2.160701 7.295413 6.536863 24 H 6.242537 5.205602 2.158519 7.004709 5.928270 25 H 7.424556 6.162418 3.349677 9.160960 7.909222 26 H 6.316744 5.013158 2.729466 8.831617 7.526748 11 12 13 14 15 11 C 0.000000 12 N 1.467144 0.000000 13 H 4.214978 5.135499 0.000000 14 H 5.293497 6.621136 2.951019 0.000000 15 H 2.785054 4.132184 2.515752 2.983010 0.000000 16 H 2.789990 4.146032 3.071589 2.696473 1.768420 17 H 6.195441 6.869999 3.433493 4.090588 5.287222 18 H 2.146743 2.665331 2.579702 4.742425 2.524650 19 H 2.153370 2.695536 3.116145 4.553927 3.070032 20 H 7.378121 8.683637 4.524780 3.300079 4.594494 21 H 8.041462 9.275773 4.502892 3.362528 5.373553 22 H 7.247246 8.605963 4.452732 2.239849 4.602244 23 H 1.106379 2.166908 4.729939 5.208196 3.068146 24 H 1.097816 2.081186 4.406571 5.421493 2.581608 25 H 2.050000 1.018643 6.038120 7.342400 4.747646 26 H 2.046617 1.019549 5.391589 6.825448 4.660708 16 17 18 19 20 16 H 0.000000 17 H 4.592261 0.000000 18 H 3.079610 4.950709 0.000000 19 H 2.508640 4.198473 1.764917 0.000000 20 H 5.404989 6.547647 6.525167 7.105108 0.000000 21 H 5.865205 5.681918 6.912182 7.288133 1.763317 22 H 4.799277 5.625137 6.564658 6.689986 1.782155 23 H 2.532195 6.347582 3.059363 2.519430 7.548672 24 H 3.146422 6.865862 2.479100 3.059572 7.059961 25 H 4.788785 7.841314 3.584536 3.645804 9.316655 26 H 4.323792 6.596697 3.065830 2.537663 9.172139 21 22 23 24 25 21 H 0.000000 22 H 1.780309 0.000000 23 H 8.222475 7.215756 0.000000 24 H 7.933826 7.153996 1.765959 0.000000 25 H 10.034682 9.281404 2.475894 2.344969 0.000000 26 H 9.613855 8.924815 2.430316 2.930273 1.627195 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353667 0.183520 0.092562 2 7 0 -1.606250 -0.229804 -0.527654 3 6 0 -0.235533 1.702348 -0.051451 4 6 0 0.859477 -0.548709 -0.497501 5 6 0 -2.578021 -0.914634 0.160012 6 8 0 -1.052387 2.352112 0.813925 7 8 0 0.464579 2.283400 -0.852303 8 6 0 2.164477 -0.292402 0.266935 9 6 0 -3.797519 -1.307562 -0.659178 10 8 0 -2.478290 -1.188327 1.347611 11 6 0 3.350488 -1.062110 -0.319943 12 7 0 4.565372 -0.800848 0.460001 13 1 0 -0.468378 -0.057029 1.153864 14 1 0 -1.711601 -0.087107 -1.522328 15 1 0 0.626998 -1.620744 -0.484414 16 1 0 0.979670 -0.252566 -1.547910 17 1 0 -0.941092 3.303544 0.632368 18 1 0 2.052457 -0.579105 1.320277 19 1 0 2.393124 0.781083 0.248473 20 1 0 -3.898644 -2.396983 -0.643782 21 1 0 -4.687905 -0.890093 -0.179414 22 1 0 -3.763692 -0.967223 -1.699079 23 1 0 3.443994 -0.814234 -1.394136 24 1 0 3.146466 -2.139423 -0.265437 25 1 0 5.331015 -1.373210 0.108112 26 1 0 4.854308 0.167468 0.324501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635661 0.4488550 0.3713388 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.5497010659 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369855273 A.U. after 12 cycles Convg = 0.6442D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003346827 RMS 0.000345516 Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+01 RLast= 2.08D-01 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00135 0.00230 0.00232 0.00470 0.00780 Eigenvalues --- 0.01348 0.01501 0.02141 0.02214 0.02435 Eigenvalues --- 0.03413 0.03480 0.03896 0.03971 0.04368 Eigenvalues --- 0.04465 0.04740 0.04757 0.04901 0.05380 Eigenvalues --- 0.05513 0.07303 0.07451 0.08073 0.08258 Eigenvalues --- 0.08456 0.09068 0.12274 0.12326 0.12720 Eigenvalues --- 0.15721 0.15923 0.15982 0.16004 0.16025 Eigenvalues --- 0.16039 0.17846 0.17979 0.19685 0.21853 Eigenvalues --- 0.21932 0.22410 0.23107 0.24984 0.25154 Eigenvalues --- 0.25432 0.26833 0.27544 0.28131 0.29632 Eigenvalues --- 0.34130 0.34237 0.34304 0.34414 0.34454 Eigenvalues --- 0.34513 0.34573 0.34643 0.34695 0.35007 Eigenvalues --- 0.36041 0.36909 0.39282 0.43900 0.44087 Eigenvalues --- 0.45495 0.62490 0.63231 0.69791 0.75858 Eigenvalues --- 0.93455 1.010021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.35696 0.10336 -1.31679 0.64728 0.16705 DIIS coeff's: -0.08230 0.16929 -0.05680 0.01345 -0.00151 Cosine: 0.819 > 0.000 Length: 1.008 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02650135 RMS(Int)= 0.00045811 Iteration 2 RMS(Cart)= 0.00052866 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75438 0.00074 0.00125 0.00078 0.00203 2.75641 R2 2.89167 0.00045 0.00071 0.00148 0.00219 2.89386 R3 2.90062 -0.00014 0.00070 -0.00208 -0.00138 2.89925 R4 2.06783 -0.00021 0.00001 -0.00077 -0.00076 2.06708 R5 2.59534 0.00053 0.00084 0.00053 0.00137 2.59671 R6 1.90931 0.00039 0.00179 -0.00059 0.00120 1.91052 R7 2.56218 -0.00335 -0.00531 -0.00229 -0.00760 2.55458 R8 2.29050 0.00041 0.00041 0.00074 0.00115 2.29165 R9 2.89879 -0.00004 -0.00107 0.00076 -0.00031 2.89849 R10 2.07309 0.00006 0.00034 -0.00005 0.00029 2.07337 R11 2.07484 -0.00008 -0.00001 0.00003 0.00002 2.07485 R12 2.87378 0.00021 -0.00001 0.00024 0.00023 2.87401 R13 2.31076 -0.00022 -0.00020 -0.00031 -0.00051 2.31026 R14 1.84243 0.00101 0.00091 0.00080 0.00171 1.84414 R15 2.89288 -0.00003 -0.00051 0.00025 -0.00026 2.89262 R16 2.07378 -0.00001 -0.00009 0.00004 -0.00005 2.07373 R17 2.07439 0.00015 0.00048 -0.00007 0.00041 2.07480 R18 2.06776 0.00012 0.00054 0.00012 0.00066 2.06842 R19 2.06771 -0.00006 -0.00007 -0.00031 -0.00038 2.06733 R20 2.06868 -0.00003 0.00006 -0.00017 -0.00011 2.06857 R21 2.77250 0.00010 0.00138 -0.00055 0.00083 2.77333 R22 2.09075 0.00001 0.00010 -0.00020 -0.00009 2.09066 R23 2.07457 0.00003 -0.00004 0.00018 0.00014 2.07471 R24 1.92496 0.00009 0.00030 0.00007 0.00037 1.92533 R25 1.92667 0.00008 0.00029 0.00011 0.00039 1.92706 A1 1.88364 0.00003 -0.00165 -0.00115 -0.00280 1.88083 A2 1.96097 0.00014 -0.00038 -0.00238 -0.00277 1.95821 A3 1.83411 -0.00014 0.00036 -0.00060 -0.00025 1.83386 A4 1.95659 -0.00023 -0.00052 -0.00089 -0.00141 1.95518 A5 1.89396 0.00003 -0.00113 0.00268 0.00153 1.89549 A6 1.92925 0.00017 0.00326 0.00246 0.00572 1.93498 A7 2.13697 -0.00013 -0.00130 0.00130 0.00005 2.13702 A8 2.05835 0.00007 0.00008 -0.00147 -0.00135 2.05700 A9 2.08240 0.00007 0.00029 0.00050 0.00085 2.08325 A10 1.94882 0.00008 0.00179 -0.00026 0.00161 1.95043 A11 2.19271 -0.00043 -0.00138 -0.00155 -0.00286 2.18985 A12 2.14119 0.00035 -0.00079 0.00175 0.00103 2.14223 A13 1.98351 -0.00006 0.00125 -0.00061 0.00062 1.98414 A14 1.86931 0.00002 0.00236 -0.00095 0.00141 1.87072 A15 1.90247 -0.00003 -0.00159 -0.00046 -0.00206 1.90040 A16 1.91518 0.00008 0.00039 0.00054 0.00092 1.91611 A17 1.91618 -0.00002 -0.00232 0.00102 -0.00131 1.91488 A18 1.87359 0.00001 -0.00002 0.00047 0.00046 1.87405 A19 2.01145 -0.00024 0.00062 -0.00161 -0.00100 2.01045 A20 2.14146 0.00008 -0.00010 0.00107 0.00096 2.14241 A21 2.13027 0.00016 -0.00051 0.00056 0.00004 2.13031 A22 1.85462 -0.00018 -0.00368 0.00311 -0.00057 1.85405 A23 1.96496 0.00001 -0.00105 0.00047 -0.00058 1.96438 A24 1.92606 -0.00000 -0.00045 0.00116 0.00071 1.92677 A25 1.90945 -0.00003 0.00105 -0.00137 -0.00032 1.90913 A26 1.89199 0.00001 0.00124 -0.00076 0.00048 1.89248 A27 1.90062 0.00003 -0.00050 0.00089 0.00038 1.90100 A28 1.86805 -0.00002 -0.00026 -0.00042 -0.00068 1.86737 A29 1.90052 -0.00008 -0.00545 0.00191 -0.00353 1.89699 A30 1.89418 0.00003 0.00458 -0.00210 0.00248 1.89666 A31 1.98953 -0.00004 0.00128 -0.00058 0.00070 1.99023 A32 1.87391 -0.00001 -0.00096 0.00022 -0.00074 1.87317 A33 1.90261 -0.00000 -0.00102 0.00012 -0.00090 1.90171 A34 1.89974 0.00010 0.00144 0.00046 0.00191 1.90165 A35 1.92644 0.00001 -0.00002 0.00006 0.00004 1.92648 A36 1.90186 -0.00000 0.00108 -0.00081 0.00028 1.90213 A37 1.90752 0.00001 -0.00041 0.00060 0.00019 1.90771 A38 1.98916 0.00001 -0.00008 0.00005 -0.00002 1.98913 A39 1.87784 -0.00003 -0.00062 0.00002 -0.00060 1.87724 A40 1.85852 0.00000 -0.00001 0.00013 0.00012 1.85864 A41 1.91633 0.00001 -0.00044 -0.00032 -0.00075 1.91557 A42 1.91043 -0.00012 -0.00097 -0.00057 -0.00154 1.90889 A43 1.84911 -0.00001 -0.00151 0.00024 -0.00127 1.84784 D1 -2.13824 0.00001 0.02836 0.00995 0.03829 -2.09995 D2 1.11639 -0.00006 0.03625 0.00655 0.04281 1.15920 D3 1.97896 0.00018 0.03043 0.01350 0.04390 2.02287 D4 -1.04959 0.00012 0.03831 0.01010 0.04843 -1.00116 D5 -0.11976 -0.00001 0.02645 0.01220 0.03865 -0.08112 D6 3.13487 -0.00008 0.03434 0.00880 0.04317 -3.10514 D7 1.31487 0.00006 0.02104 0.02006 0.04111 1.35598 D8 -1.79492 0.00016 0.02557 0.02229 0.04785 -1.74707 D9 -2.79970 0.00010 0.01905 0.01562 0.03469 -2.76501 D10 0.37369 0.00020 0.02358 0.01785 0.04143 0.41512 D11 -0.66397 0.00019 0.02204 0.02001 0.04206 -0.62192 D12 2.50942 0.00029 0.02658 0.02224 0.04880 2.55822 D13 -2.99393 -0.00011 -0.00326 -0.00665 -0.00992 -3.00385 D14 -0.87587 -0.00002 -0.00035 -0.00702 -0.00737 -0.88324 D15 1.14601 -0.00002 0.00008 -0.00721 -0.00713 1.13887 D16 1.16432 -0.00008 -0.00048 -0.00275 -0.00323 1.16109 D17 -3.00080 0.00001 0.00243 -0.00312 -0.00068 -3.00148 D18 -0.97892 0.00001 0.00286 -0.00331 -0.00044 -0.97936 D19 -0.95120 -0.00008 -0.00096 -0.00729 -0.00825 -0.95946 D20 1.16686 -0.00000 0.00195 -0.00766 -0.00570 1.16115 D21 -3.09445 0.00000 0.00238 -0.00785 -0.00546 -3.09991 D22 -3.10528 0.00011 0.01477 -0.00180 0.01295 -3.09233 D23 0.04046 -0.00006 0.01142 -0.00767 0.00372 0.04418 D24 -0.07823 0.00018 0.00667 0.00152 0.00823 -0.07001 D25 3.06751 0.00000 0.00333 -0.00434 -0.00100 3.06650 D26 -3.10400 0.00014 0.00635 0.00421 0.01059 -3.09341 D27 0.00689 0.00003 0.00202 0.00199 0.00398 0.01087 D28 3.11576 0.00004 0.00136 -0.00222 -0.00087 3.11490 D29 0.99928 0.00003 0.00080 -0.00240 -0.00160 0.99768 D30 -1.05165 0.00007 0.00076 -0.00175 -0.00099 -1.05264 D31 1.02352 -0.00000 -0.00276 -0.00099 -0.00375 1.01977 D32 -1.09297 -0.00002 -0.00332 -0.00116 -0.00448 -1.09745 D33 3.13930 0.00002 -0.00336 -0.00051 -0.00387 3.13542 D34 -1.03173 -0.00005 -0.00160 -0.00249 -0.00408 -1.03581 D35 3.13497 -0.00007 -0.00215 -0.00266 -0.00481 3.13016 D36 1.08405 -0.00003 -0.00219 -0.00202 -0.00421 1.07984 D37 2.09833 -0.00008 -0.00062 -0.00126 -0.00187 2.09646 D38 -2.15017 -0.00012 -0.00222 -0.00111 -0.00332 -2.15349 D39 -0.03008 0.00001 0.00382 -0.00243 0.00141 -0.02868 D40 -1.04737 0.00009 0.00274 0.00456 0.00729 -1.04009 D41 0.98730 0.00005 0.00114 0.00471 0.00584 0.99314 D42 3.10739 0.00018 0.00718 0.00339 0.01057 3.11796 D43 -3.12433 0.00002 -0.00065 0.00227 0.00162 -3.12271 D44 0.96203 -0.00000 -0.00131 0.00274 0.00143 0.96345 D45 -1.06240 -0.00001 -0.00167 0.00270 0.00103 -1.06137 D46 -0.98853 0.00003 -0.00104 0.00352 0.00248 -0.98605 D47 3.09783 0.00000 -0.00170 0.00398 0.00229 3.10011 D48 1.07340 -0.00000 -0.00206 0.00394 0.00189 1.07529 D49 1.03805 0.00003 -0.00095 0.00309 0.00214 1.04020 D50 -1.15878 0.00000 -0.00160 0.00355 0.00195 -1.15683 D51 3.09998 -0.00000 -0.00196 0.00351 0.00155 3.10153 D52 3.06361 0.00009 0.00604 0.00639 0.01244 3.07605 D53 -1.19667 0.00003 0.00343 0.00617 0.00961 -1.18706 D54 -1.07285 0.00011 0.00741 0.00541 0.01282 -1.06003 D55 0.95006 0.00004 0.00480 0.00519 0.00999 0.96005 D56 0.98357 0.00010 0.00692 0.00562 0.01255 0.99612 D57 3.00648 0.00003 0.00431 0.00540 0.00971 3.01620 Item Value Threshold Converged? Maximum Force 0.003347 0.002500 NO RMS Force 0.000346 0.001667 YES Maximum Displacement 0.138501 0.010000 NO RMS Displacement 0.026479 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458630 0.000000 3 C 1.531367 2.415710 0.000000 4 C 1.534214 2.484411 2.541839 0.000000 5 C 2.483193 1.374121 3.502937 3.536193 0.000000 6 O 2.388900 2.983238 1.351826 3.704102 3.658185 7 O 2.443543 3.250992 1.212689 2.885425 4.498114 8 C 2.568426 3.853880 3.134152 1.533812 4.803136 9 C 3.828233 2.445443 4.696530 4.725541 1.520858 10 O 2.825706 2.280447 3.889635 3.901540 1.222534 11 C 3.928768 5.028184 4.533288 2.548812 5.973609 12 N 5.030008 6.275730 5.436301 3.835738 7.174482 13 H 1.093851 2.038111 2.147176 2.178489 2.483992 14 H 2.127883 1.011001 2.763035 2.783999 2.067041 15 H 2.133607 2.632712 3.461017 1.097182 3.377080 16 H 2.156339 2.772236 2.742361 1.097965 4.011254 17 H 3.220011 3.789174 1.875413 4.392991 4.531633 18 H 2.806828 4.117783 3.506476 2.174851 4.809530 19 H 2.815654 4.195821 2.798028 2.162396 5.262173 20 H 4.440948 3.154242 5.520197 5.113437 2.139609 21 H 4.480357 3.173360 5.144739 5.576315 2.138942 22 H 4.021043 2.563310 4.728034 4.783242 2.206173 23 H 4.198185 5.152781 4.654019 2.748488 6.240239 24 H 4.214433 5.127173 5.120234 2.794328 5.900566 25 H 5.894012 7.058771 6.357709 4.586731 7.950919 26 H 5.207999 6.522630 5.321522 4.137038 7.525217 6 7 8 9 10 6 O 0.000000 7 O 2.251952 0.000000 8 C 4.174685 3.301153 0.000000 9 C 4.827806 5.543473 6.125621 0.000000 10 O 3.810781 5.025176 4.888722 2.404444 0.000000 11 C 5.661859 4.466719 1.530709 7.167881 6.114894 12 N 6.421186 5.320622 2.462000 8.462217 7.160108 13 H 2.491165 3.230540 2.796569 3.991332 2.313893 14 H 3.494597 3.269831 4.256167 2.566526 3.169767 15 H 4.500215 3.925855 2.166947 4.451333 3.690867 16 H 4.055666 2.672459 2.166629 4.969520 4.630986 17 H 0.975876 2.281973 4.747062 5.583299 4.750144 18 H 4.268341 3.948662 1.097370 6.232584 4.617111 19 H 3.798811 2.705811 1.097939 6.598348 5.389174 20 H 5.732364 6.375535 6.489021 1.094562 2.722859 21 H 4.995458 6.046689 6.908953 1.093985 2.706504 22 H 5.019460 5.371796 6.273272 1.094642 3.314395 23 H 5.908003 4.344129 2.160748 7.298579 6.582183 24 H 6.221409 5.218170 2.158590 7.016331 5.992777 25 H 7.394259 6.180676 3.350106 9.172628 7.968762 26 H 6.277549 5.035519 2.724177 8.833233 7.559825 11 12 13 14 15 11 C 0.000000 12 N 1.467582 0.000000 13 H 4.221782 5.144418 0.000000 14 H 5.266150 6.598246 2.951247 0.000000 15 H 2.783394 4.131241 2.518621 2.954834 0.000000 16 H 2.789819 4.146131 3.072546 2.667233 1.768848 17 H 6.177492 6.847233 3.428824 4.134817 5.284246 18 H 2.146961 2.664822 2.589109 4.730243 2.527632 19 H 2.153692 2.697125 3.126135 4.541607 3.070539 20 H 7.390548 8.694966 4.508002 3.300249 4.609269 21 H 8.057161 9.296031 4.517806 3.363449 5.395001 22 H 7.230260 8.592692 4.453365 2.239562 4.588278 23 H 1.106330 2.167240 4.736272 5.177773 3.066339 24 H 1.097889 2.081173 4.411306 5.390080 2.579269 25 H 2.050016 1.018840 6.048414 7.314810 4.748044 26 H 2.046095 1.019756 5.394701 6.802126 4.656824 16 17 18 19 20 16 H 0.000000 17 H 4.586325 0.000000 18 H 3.079142 4.928423 0.000000 19 H 2.505630 4.175984 1.764626 0.000000 20 H 5.413729 6.545205 6.531979 7.107110 0.000000 21 H 5.859374 5.685804 6.941376 7.295446 1.762958 22 H 4.779537 5.664234 6.563234 6.682762 1.781822 23 H 2.532839 6.333358 3.059628 2.519180 7.562510 24 H 3.146991 6.850132 2.480300 3.060045 7.076418 25 H 4.786800 7.817090 3.587693 3.644681 9.333600 26 H 4.321188 6.565413 3.057558 2.532641 9.176563 21 22 23 24 25 21 H 0.000000 22 H 1.781313 0.000000 23 H 8.228051 7.193671 0.000000 24 H 7.956681 7.135020 1.766054 0.000000 25 H 10.056894 9.264950 2.471334 2.348829 0.000000 26 H 9.622572 8.908772 2.432738 2.930224 1.626738 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349545 0.169410 0.094785 2 7 0 -1.597978 -0.252080 -0.530805 3 6 0 -0.236646 1.688279 -0.064505 4 6 0 0.866634 -0.562152 -0.487915 5 6 0 -2.592451 -0.893770 0.167384 6 8 0 -1.020615 2.344401 0.819990 7 8 0 0.431822 2.260557 -0.898930 8 6 0 2.171401 -0.289524 0.270926 9 6 0 -3.794749 -1.318524 -0.661515 10 8 0 -2.520575 -1.115723 1.367451 11 6 0 3.359805 -1.060634 -0.308862 12 7 0 4.574967 -0.785498 0.466687 13 1 0 -0.471331 -0.061979 1.156923 14 1 0 -1.680911 -0.153040 -1.533520 15 1 0 0.640915 -1.635615 -0.464813 16 1 0 0.983554 -0.274276 -1.540999 17 1 0 -0.921929 3.294373 0.619617 18 1 0 2.063123 -0.562657 1.328232 19 1 0 2.394223 0.785072 0.238321 20 1 0 -3.901773 -2.405667 -0.592728 21 1 0 -4.694779 -0.874384 -0.226210 22 1 0 -3.732055 -1.033363 -1.716500 23 1 0 3.450986 -0.824725 -1.385894 24 1 0 3.160868 -2.138251 -0.241593 25 1 0 5.345158 -1.350273 0.111905 26 1 0 4.853284 0.185436 0.326224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2739629 0.4460852 0.3716017 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.5526677433 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369922373 A.U. after 12 cycles Convg = 0.5259D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000761459 RMS 0.000132816 Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.55D-01 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00161 0.00229 0.00232 0.00433 0.00665 Eigenvalues --- 0.01148 0.01504 0.02184 0.02303 0.02638 Eigenvalues --- 0.03425 0.03488 0.03943 0.03957 0.04363 Eigenvalues --- 0.04485 0.04738 0.04760 0.04887 0.05393 Eigenvalues --- 0.05513 0.07348 0.07572 0.08092 0.08255 Eigenvalues --- 0.08460 0.09082 0.12279 0.12325 0.12720 Eigenvalues --- 0.15726 0.15910 0.15968 0.16004 0.16029 Eigenvalues --- 0.16039 0.17921 0.18030 0.19599 0.21874 Eigenvalues --- 0.21957 0.22574 0.23076 0.25014 0.25163 Eigenvalues --- 0.25522 0.26834 0.27619 0.28149 0.30016 Eigenvalues --- 0.34113 0.34242 0.34305 0.34406 0.34432 Eigenvalues --- 0.34543 0.34571 0.34644 0.34704 0.35082 Eigenvalues --- 0.36023 0.36595 0.39384 0.43857 0.44079 Eigenvalues --- 0.45028 0.61516 0.63399 0.66698 0.73242 Eigenvalues --- 0.93427 1.010681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.23900 -0.01726 -0.33681 0.03219 0.12788 DIIS coeff's: 0.02940 -0.05924 0.02838 -0.06796 0.02454 DIIS coeff's: -0.00011 Cosine: 0.909 > 0.500 Length: 1.070 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01424891 RMS(Int)= 0.00012681 Iteration 2 RMS(Cart)= 0.00014546 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000995 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75641 0.00032 0.00166 0.00017 0.00183 2.75824 R2 2.89386 0.00011 0.00113 0.00050 0.00164 2.89550 R3 2.89925 -0.00005 -0.00069 -0.00007 -0.00076 2.89848 R4 2.06708 -0.00012 -0.00004 -0.00056 -0.00060 2.06648 R5 2.59671 0.00010 0.00079 0.00001 0.00079 2.59751 R6 1.91052 -0.00018 0.00066 -0.00041 0.00026 1.91077 R7 2.55458 -0.00076 -0.00368 -0.00118 -0.00486 2.54972 R8 2.29165 0.00018 0.00048 0.00025 0.00073 2.29239 R9 2.89849 -0.00000 -0.00039 0.00035 -0.00004 2.89844 R10 2.07337 -0.00001 -0.00001 0.00004 0.00003 2.07340 R11 2.07485 -0.00007 0.00001 -0.00014 -0.00013 2.07472 R12 2.87401 0.00021 0.00030 0.00044 0.00074 2.87475 R13 2.31026 -0.00007 -0.00033 -0.00003 -0.00036 2.30990 R14 1.84414 0.00033 0.00131 0.00008 0.00140 1.84553 R15 2.89262 -0.00003 -0.00021 -0.00009 -0.00030 2.89232 R16 2.07373 -0.00000 -0.00006 0.00010 0.00003 2.07376 R17 2.07480 0.00013 0.00038 -0.00000 0.00037 2.07518 R18 2.06842 -0.00007 0.00045 -0.00033 0.00012 2.06854 R19 2.06733 0.00005 -0.00023 0.00021 -0.00002 2.06731 R20 2.06857 -0.00002 -0.00016 0.00003 -0.00013 2.06844 R21 2.77333 -0.00006 0.00055 -0.00026 0.00029 2.77362 R22 2.09066 0.00002 0.00001 0.00002 0.00003 2.09069 R23 2.07471 -0.00001 0.00003 0.00004 0.00007 2.07478 R24 1.92533 -0.00001 0.00023 -0.00005 0.00018 1.92551 R25 1.92706 -0.00000 0.00027 -0.00005 0.00022 1.92728 A1 1.88083 -0.00002 -0.00125 -0.00082 -0.00208 1.87875 A2 1.95821 0.00020 -0.00072 -0.00012 -0.00086 1.95735 A3 1.83386 -0.00004 0.00109 -0.00077 0.00031 1.83416 A4 1.95518 -0.00024 -0.00077 -0.00052 -0.00129 1.95390 A5 1.89549 0.00011 -0.00041 0.00190 0.00150 1.89699 A6 1.93498 0.00000 0.00212 0.00037 0.00248 1.93746 A7 2.13702 0.00011 -0.00119 0.00132 0.00017 2.13719 A8 2.05700 -0.00002 0.00066 -0.00071 -0.00000 2.05700 A9 2.08325 -0.00007 0.00055 -0.00016 0.00044 2.08368 A10 1.95043 0.00011 0.00115 0.00010 0.00127 1.95170 A11 2.18985 -0.00050 -0.00117 -0.00185 -0.00300 2.18685 A12 2.14223 0.00039 -0.00003 0.00170 0.00169 2.14392 A13 1.98414 -0.00030 0.00017 -0.00068 -0.00052 1.98362 A14 1.87072 0.00010 0.00113 -0.00027 0.00086 1.87158 A15 1.90040 0.00010 -0.00131 0.00049 -0.00084 1.89956 A16 1.91611 0.00012 0.00064 0.00007 0.00071 1.91682 A17 1.91488 0.00003 -0.00101 0.00044 -0.00058 1.91429 A18 1.87405 -0.00004 0.00046 -0.00003 0.00044 1.87449 A19 2.01045 -0.00011 0.00005 -0.00090 -0.00086 2.00958 A20 2.14241 -0.00005 0.00001 0.00005 0.00004 2.14246 A21 2.13031 0.00016 -0.00004 0.00088 0.00083 2.13114 A22 1.85405 0.00018 0.00026 0.00074 0.00100 1.85505 A23 1.96438 0.00014 -0.00060 0.00080 0.00020 1.96458 A24 1.92677 -0.00005 0.00042 -0.00029 0.00013 1.92690 A25 1.90913 -0.00006 0.00005 -0.00046 -0.00041 1.90872 A26 1.89248 -0.00003 0.00078 -0.00068 0.00010 1.89258 A27 1.90100 -0.00003 -0.00014 0.00032 0.00018 1.90119 A28 1.86737 0.00003 -0.00051 0.00028 -0.00023 1.86714 A29 1.89699 0.00012 -0.00232 0.00126 -0.00106 1.89593 A30 1.89666 -0.00005 0.00180 -0.00081 0.00099 1.89765 A31 1.99023 -0.00010 0.00036 -0.00071 -0.00037 1.98986 A32 1.87317 0.00001 -0.00065 0.00045 -0.00019 1.87298 A33 1.90171 0.00002 -0.00041 0.00041 -0.00001 1.90171 A34 1.90165 0.00001 0.00119 -0.00054 0.00063 1.90228 A35 1.92648 -0.00002 0.00011 -0.00024 -0.00012 1.92637 A36 1.90213 0.00001 0.00051 -0.00037 0.00016 1.90230 A37 1.90771 -0.00005 -0.00041 -0.00008 -0.00049 1.90721 A38 1.98913 0.00002 0.00003 0.00040 0.00043 1.98956 A39 1.87724 0.00003 -0.00026 0.00016 -0.00010 1.87714 A40 1.85864 0.00000 -0.00006 0.00014 0.00009 1.85872 A41 1.91557 0.00002 -0.00040 0.00017 -0.00023 1.91534 A42 1.90889 -0.00001 -0.00075 -0.00002 -0.00077 1.90812 A43 1.84784 0.00000 -0.00081 0.00023 -0.00059 1.84725 D1 -2.09995 -0.00010 0.00530 0.00590 0.01119 -2.08877 D2 1.15920 -0.00024 0.00361 0.00144 0.00506 1.16426 D3 2.02287 0.00009 0.00763 0.00721 0.01484 2.03770 D4 -1.00116 -0.00005 0.00594 0.00275 0.00870 -0.99246 D5 -0.08112 -0.00000 0.00480 0.00732 0.01210 -0.06901 D6 -3.10514 -0.00014 0.00311 0.00286 0.00597 -3.09917 D7 1.35598 0.00017 0.01220 0.02014 0.03234 1.38832 D8 -1.74707 0.00008 0.01211 0.02144 0.03355 -1.71353 D9 -2.76501 0.00026 0.00988 0.01908 0.02897 -2.73605 D10 0.41512 0.00017 0.00979 0.02037 0.03017 0.44529 D11 -0.62192 0.00018 0.01178 0.02052 0.03230 -0.58962 D12 2.55822 0.00009 0.01169 0.02182 0.03350 2.59172 D13 -3.00385 -0.00013 -0.00554 -0.00425 -0.00979 -3.01364 D14 -0.88324 -0.00009 -0.00383 -0.00478 -0.00861 -0.89185 D15 1.13887 -0.00004 -0.00335 -0.00472 -0.00807 1.13081 D16 1.16109 -0.00008 -0.00282 -0.00273 -0.00555 1.15555 D17 -3.00148 -0.00004 -0.00111 -0.00326 -0.00437 -3.00585 D18 -0.97936 0.00002 -0.00063 -0.00319 -0.00382 -0.98319 D19 -0.95946 -0.00005 -0.00327 -0.00506 -0.00833 -0.96778 D20 1.16115 -0.00002 -0.00156 -0.00559 -0.00715 1.15401 D21 -3.09991 0.00004 -0.00108 -0.00552 -0.00660 -3.10652 D22 -3.09233 -0.00019 0.00285 -0.00668 -0.00384 -3.09617 D23 0.04418 -0.00005 0.00112 -0.00062 0.00048 0.04466 D24 -0.07001 -0.00004 0.00453 -0.00219 0.00236 -0.06765 D25 3.06650 0.00009 0.00280 0.00387 0.00667 3.07318 D26 -3.09341 -0.00001 0.00262 0.00180 0.00443 -3.08898 D27 0.01087 0.00005 0.00269 0.00046 0.00314 0.01400 D28 3.11490 0.00003 -0.00009 -0.00060 -0.00069 3.11420 D29 0.99768 0.00001 -0.00097 -0.00008 -0.00106 0.99662 D30 -1.05264 0.00005 -0.00063 0.00001 -0.00061 -1.05325 D31 1.01977 0.00002 -0.00210 0.00015 -0.00196 1.01781 D32 -1.09745 -0.00001 -0.00299 0.00067 -0.00232 -1.09977 D33 3.13542 0.00003 -0.00264 0.00077 -0.00188 3.13355 D34 -1.03581 -0.00003 -0.00246 -0.00012 -0.00257 -1.03838 D35 3.13016 -0.00005 -0.00335 0.00040 -0.00294 3.12722 D36 1.07984 -0.00001 -0.00300 0.00050 -0.00249 1.07735 D37 2.09646 0.00007 -0.00024 0.00365 0.00342 2.09988 D38 -2.15349 0.00011 -0.00126 0.00443 0.00316 -2.15033 D39 -0.02868 0.00002 0.00177 0.00267 0.00445 -0.02422 D40 -1.04009 -0.00006 0.00149 -0.00236 -0.00086 -1.04095 D41 0.99314 -0.00002 0.00047 -0.00158 -0.00112 0.99202 D42 3.11796 -0.00011 0.00350 -0.00333 0.00017 3.11813 D43 -3.12271 0.00001 -0.00215 0.00508 0.00293 -3.11977 D44 0.96345 -0.00001 -0.00265 0.00501 0.00236 0.96581 D45 -1.06137 0.00001 -0.00265 0.00509 0.00244 -1.05894 D46 -0.98605 0.00001 -0.00146 0.00477 0.00331 -0.98274 D47 3.10011 -0.00001 -0.00196 0.00469 0.00273 3.10285 D48 1.07529 0.00001 -0.00196 0.00477 0.00281 1.07810 D49 1.04020 0.00001 -0.00172 0.00491 0.00319 1.04339 D50 -1.15683 -0.00000 -0.00222 0.00483 0.00261 -1.15421 D51 3.10153 0.00001 -0.00222 0.00492 0.00270 3.10423 D52 3.07605 0.00001 0.00756 0.00371 0.01127 3.08732 D53 -1.18706 0.00002 0.00593 0.00406 0.00999 -1.17707 D54 -1.06003 0.00002 0.00839 0.00333 0.01171 -1.04832 D55 0.96005 0.00003 0.00676 0.00368 0.01043 0.97048 D56 0.99612 0.00006 0.00815 0.00385 0.01200 1.00812 D57 3.01620 0.00007 0.00652 0.00420 0.01072 3.02692 Item Value Threshold Converged? Maximum Force 0.000761 0.002500 YES RMS Force 0.000133 0.001667 YES Maximum Displacement 0.062443 0.010000 NO RMS Displacement 0.014249 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459600 0.000000 3 C 1.532234 2.415359 0.000000 4 C 1.533811 2.484154 2.541118 0.000000 5 C 2.484532 1.374542 3.498374 3.542585 0.000000 6 O 2.388593 3.000522 1.349255 3.696598 3.668530 7 O 2.442808 3.235048 1.213078 2.887612 4.480508 8 C 2.567635 3.854353 3.129117 1.533789 4.812091 9 C 3.829495 2.445460 4.691594 4.730792 1.521250 10 O 2.826870 2.280687 3.881854 3.912965 1.222346 11 C 3.928051 5.028474 4.529282 2.548831 5.984265 12 N 5.029045 6.276203 5.431229 3.835759 7.185274 13 H 1.093534 2.038944 2.148808 2.179679 2.485203 14 H 2.128868 1.011138 2.764444 2.780403 2.067787 15 H 2.133913 2.636375 3.461478 1.097197 3.390436 16 H 2.155315 2.767182 2.742050 1.097896 4.011628 17 H 3.220774 3.800351 1.874394 4.388200 4.534862 18 H 2.805657 4.121120 3.499601 2.174941 4.822762 19 H 2.814818 4.193674 2.791331 2.162221 5.266261 20 H 4.443530 3.154942 5.517396 5.123819 2.139217 21 H 4.480765 3.173002 5.135656 5.580436 2.140008 22 H 4.021156 2.562432 4.725086 4.782725 2.206214 23 H 4.198740 5.152217 4.652078 2.749749 6.248793 24 H 4.212474 5.127826 5.115930 2.792851 5.913568 25 H 5.893544 7.059904 6.351454 4.586980 7.964678 26 H 5.202161 6.517791 5.310795 4.134035 7.528389 6 7 8 9 10 6 O 0.000000 7 O 2.251027 0.000000 8 C 4.151296 3.309951 0.000000 9 C 4.845603 5.518353 6.133261 0.000000 10 O 3.805458 5.012029 4.905072 2.405183 0.000000 11 C 5.640046 4.475291 1.530549 7.177703 6.134643 12 N 6.391928 5.333542 2.461892 8.472388 7.180272 13 H 2.483894 3.236817 2.801226 3.992758 2.315161 14 H 3.519438 3.248059 4.251970 2.566497 3.170383 15 H 4.496464 3.926459 2.167460 4.464912 3.710318 16 H 4.053457 2.669582 2.166131 4.967741 4.636346 17 H 0.976615 2.282449 4.728401 5.591654 4.740196 18 H 4.238529 3.957562 1.097388 6.245660 4.638518 19 H 3.770945 2.717337 1.098137 6.599895 5.399655 20 H 5.746119 6.356359 6.502968 1.094624 2.723172 21 H 5.011879 6.015368 6.915799 1.093976 2.707974 22 H 5.045753 5.343528 6.273738 1.094572 3.314625 23 H 5.892284 4.351145 2.160740 7.305422 6.599163 24 H 6.201591 5.223801 2.158114 7.029870 6.015958 25 H 7.365524 6.189122 3.350261 9.185854 7.993833 26 H 6.239940 5.046120 2.718840 8.835675 7.570319 11 12 13 14 15 11 C 0.000000 12 N 1.467736 0.000000 13 H 4.225109 5.148228 0.000000 14 H 5.261091 6.593440 2.951948 0.000000 15 H 2.783255 4.130654 2.518080 2.955368 0.000000 16 H 2.790531 4.147307 3.072775 2.657887 1.769091 17 H 6.159628 6.822497 3.425839 4.153165 5.282397 18 H 2.146912 2.663262 2.593729 4.729411 2.529220 19 H 2.153834 2.698654 3.132649 4.534493 3.070858 20 H 7.408802 8.713518 4.508041 3.302411 4.628187 21 H 8.066211 9.305762 4.521074 3.361602 5.408827 22 H 7.230978 8.593781 4.453788 2.238308 4.594398 23 H 1.106344 2.167680 4.740217 5.171542 3.067318 24 H 1.097924 2.081255 4.412071 5.385682 2.577461 25 H 2.050063 1.018937 6.053749 7.309372 4.749455 26 H 2.045781 1.019872 5.393007 6.793168 4.653938 16 17 18 19 20 16 H 0.000000 17 H 4.585512 0.000000 18 H 3.078832 4.904219 0.000000 19 H 2.503885 4.152578 1.764650 0.000000 20 H 5.418790 6.551473 6.550426 7.114951 0.000000 21 H 5.854689 5.690199 6.955295 7.294834 1.762879 22 H 4.771872 5.681432 6.569054 6.678123 1.781811 23 H 2.534997 6.320622 3.059718 2.518408 7.578580 24 H 3.146521 6.834106 2.480927 3.060011 7.098782 25 H 4.786374 7.791462 3.589552 3.643584 9.357094 26 H 4.321169 6.532173 3.048141 2.527903 9.187631 21 22 23 24 25 21 H 0.000000 22 H 1.781649 0.000000 23 H 8.232730 7.191465 0.000000 24 H 7.970778 7.138449 1.766149 0.000000 25 H 10.069810 9.267166 2.467698 2.353066 0.000000 26 H 9.622733 8.903843 2.436083 2.930490 1.626547 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348180 0.161495 0.097356 2 7 0 -1.596260 -0.260649 -0.530754 3 6 0 -0.234600 1.680336 -0.069866 4 6 0 0.867874 -0.571675 -0.482514 5 6 0 -2.599893 -0.886086 0.169899 6 8 0 -0.988176 2.342090 0.832738 7 8 0 0.411544 2.244716 -0.927497 8 6 0 2.173856 -0.288186 0.270185 9 6 0 -3.801651 -1.309207 -0.661334 10 8 0 -2.537602 -1.091364 1.373274 11 6 0 3.362919 -1.061366 -0.305054 12 7 0 4.578410 -0.778230 0.467387 13 1 0 -0.473049 -0.065701 1.159715 14 1 0 -1.674170 -0.170003 -1.534802 15 1 0 0.645579 -1.645644 -0.450620 16 1 0 0.980960 -0.291001 -1.537885 17 1 0 -0.895072 3.291537 0.623791 18 1 0 2.069139 -0.551043 1.330469 19 1 0 2.393236 0.786926 0.226481 20 1 0 -3.919890 -2.394231 -0.578003 21 1 0 -4.700257 -0.850359 -0.238547 22 1 0 -3.728303 -1.039705 -1.719670 23 1 0 3.452375 -0.833819 -1.384043 24 1 0 3.165700 -2.138747 -0.228938 25 1 0 5.351809 -1.336454 0.108956 26 1 0 4.848823 0.194995 0.326504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2793825 0.4447422 0.3718566 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.5468357251 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369955904 A.U. after 11 cycles Convg = 0.3881D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000843889 RMS 0.000125282 Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 9.07D-02 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00122 0.00229 0.00232 0.00373 0.00485 Eigenvalues --- 0.00984 0.01504 0.02154 0.02529 0.02692 Eigenvalues --- 0.03433 0.03495 0.03928 0.03985 0.04378 Eigenvalues --- 0.04512 0.04743 0.04766 0.04872 0.05349 Eigenvalues --- 0.05514 0.07390 0.07714 0.08102 0.08257 Eigenvalues --- 0.08457 0.09074 0.12270 0.12324 0.12720 Eigenvalues --- 0.15825 0.15957 0.16001 0.16030 0.16036 Eigenvalues --- 0.16267 0.17842 0.17913 0.19613 0.21870 Eigenvalues --- 0.21937 0.22773 0.23278 0.24796 0.25068 Eigenvalues --- 0.25276 0.26822 0.27437 0.28114 0.29211 Eigenvalues --- 0.34093 0.34241 0.34298 0.34415 0.34460 Eigenvalues --- 0.34545 0.34577 0.34644 0.34707 0.34897 Eigenvalues --- 0.35994 0.37272 0.39227 0.43926 0.44112 Eigenvalues --- 0.45624 0.62543 0.64198 0.72034 0.85985 Eigenvalues --- 0.93508 1.011391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.95317 -0.50860 -0.86085 0.40500 -0.17619 DIIS coeff's: -0.00946 0.29840 -0.06411 -0.01449 -0.04811 DIIS coeff's: 0.02548 -0.00025 Cosine: 0.826 > 0.500 Length: 1.131 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02179670 RMS(Int)= 0.00037225 Iteration 2 RMS(Cart)= 0.00043272 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75824 -0.00017 0.00288 -0.00070 0.00218 2.76042 R2 2.89550 -0.00020 0.00185 -0.00008 0.00178 2.89728 R3 2.89848 0.00005 -0.00048 -0.00028 -0.00076 2.89773 R4 2.06648 -0.00005 -0.00096 0.00020 -0.00076 2.06572 R5 2.59751 -0.00016 0.00083 0.00001 0.00083 2.59834 R6 1.91077 -0.00031 -0.00008 0.00006 -0.00002 1.91075 R7 2.54972 0.00084 -0.00580 0.00002 -0.00578 2.54394 R8 2.29239 -0.00005 0.00085 0.00002 0.00087 2.29325 R9 2.89844 0.00002 0.00026 -0.00031 -0.00005 2.89839 R10 2.07340 -0.00003 0.00004 -0.00020 -0.00016 2.07324 R11 2.07472 -0.00003 -0.00042 0.00019 -0.00023 2.07449 R12 2.87475 0.00005 0.00095 0.00036 0.00131 2.87605 R13 2.30990 0.00008 -0.00050 0.00016 -0.00034 2.30956 R14 1.84553 -0.00025 0.00201 -0.00023 0.00179 1.84732 R15 2.89232 0.00002 -0.00004 -0.00040 -0.00043 2.89188 R16 2.07376 -0.00000 -0.00004 0.00013 0.00009 2.07385 R17 2.07518 0.00007 0.00061 0.00005 0.00066 2.07584 R18 2.06854 -0.00008 0.00031 -0.00035 -0.00005 2.06849 R19 2.06731 0.00004 -0.00016 0.00022 0.00006 2.06738 R20 2.06844 0.00000 -0.00033 0.00016 -0.00017 2.06827 R21 2.77362 -0.00014 0.00001 0.00007 0.00008 2.77370 R22 2.09069 0.00000 0.00006 -0.00001 0.00006 2.09074 R23 2.07478 -0.00002 0.00005 0.00005 0.00009 2.07487 R24 1.92551 -0.00005 0.00030 -0.00017 0.00013 1.92565 R25 1.92728 -0.00004 0.00029 -0.00006 0.00024 1.92751 A1 1.87875 -0.00009 -0.00202 -0.00176 -0.00376 1.87499 A2 1.95735 0.00019 0.00065 -0.00091 -0.00026 1.95709 A3 1.83416 0.00001 0.00023 0.00116 0.00138 1.83554 A4 1.95390 -0.00013 -0.00132 -0.00078 -0.00207 1.95182 A5 1.89699 0.00012 0.00059 0.00234 0.00294 1.89993 A6 1.93746 -0.00009 0.00183 0.00012 0.00193 1.93939 A7 2.13719 0.00020 -0.00030 0.00057 0.00029 2.13748 A8 2.05700 -0.00013 0.00113 -0.00091 0.00024 2.05723 A9 2.08368 -0.00006 0.00020 0.00085 0.00108 2.08476 A10 1.95170 0.00012 0.00158 0.00073 0.00231 1.95402 A11 2.18685 -0.00028 -0.00385 -0.00110 -0.00495 2.18190 A12 2.14392 0.00017 0.00228 0.00028 0.00256 2.14648 A13 1.98362 -0.00025 -0.00063 -0.00106 -0.00170 1.98192 A14 1.87158 0.00009 0.00129 -0.00018 0.00111 1.87269 A15 1.89956 0.00010 -0.00143 0.00083 -0.00061 1.89896 A16 1.91682 0.00008 0.00141 -0.00050 0.00092 1.91774 A17 1.91429 0.00004 -0.00109 0.00082 -0.00027 1.91402 A18 1.87449 -0.00005 0.00055 0.00013 0.00069 1.87518 A19 2.00958 -0.00000 -0.00103 -0.00004 -0.00108 2.00850 A20 2.14246 0.00000 -0.00002 -0.00010 -0.00013 2.14232 A21 2.13114 -0.00000 0.00107 0.00015 0.00121 2.13236 A22 1.85505 0.00020 0.00265 -0.00049 0.00216 1.85722 A23 1.96458 0.00012 0.00069 -0.00011 0.00058 1.96517 A24 1.92690 -0.00005 -0.00042 0.00062 0.00019 1.92710 A25 1.90872 -0.00003 -0.00029 -0.00038 -0.00067 1.90805 A26 1.89258 -0.00003 0.00032 -0.00031 0.00001 1.89259 A27 1.90119 -0.00005 0.00018 -0.00018 -0.00000 1.90118 A28 1.86714 0.00003 -0.00053 0.00038 -0.00014 1.86699 A29 1.89593 0.00028 0.00024 0.00052 0.00076 1.89669 A30 1.89765 -0.00021 0.00011 -0.00056 -0.00045 1.89720 A31 1.98986 -0.00006 -0.00124 0.00038 -0.00086 1.98901 A32 1.87298 0.00002 -0.00022 0.00024 0.00003 1.87301 A33 1.90171 -0.00003 -0.00007 0.00033 0.00026 1.90197 A34 1.90228 0.00001 0.00120 -0.00090 0.00031 1.90259 A35 1.92637 -0.00001 0.00009 -0.00035 -0.00026 1.92611 A36 1.90230 0.00001 0.00053 -0.00036 0.00019 1.90249 A37 1.90721 -0.00004 -0.00075 -0.00017 -0.00092 1.90629 A38 1.98956 -0.00001 0.00008 0.00038 0.00046 1.99002 A39 1.87714 0.00004 -0.00019 0.00052 0.00033 1.87746 A40 1.85872 0.00001 0.00015 -0.00001 0.00014 1.85886 A41 1.91534 0.00002 -0.00021 0.00015 -0.00007 1.91527 A42 1.90812 0.00003 -0.00147 0.00084 -0.00062 1.90749 A43 1.84725 0.00001 -0.00059 0.00002 -0.00056 1.84669 D1 -2.08877 -0.00012 -0.00562 0.00329 -0.00235 -2.09112 D2 1.16426 -0.00024 -0.01861 -0.00208 -0.02068 1.14358 D3 2.03770 -0.00001 -0.00305 0.00609 0.00304 2.04075 D4 -0.99246 -0.00013 -0.01604 0.00072 -0.01528 -1.00774 D5 -0.06901 -0.00001 -0.00572 0.00572 -0.00003 -0.06905 D6 -3.09917 -0.00013 -0.01872 0.00035 -0.01836 -3.11753 D7 1.38832 0.00017 0.02638 0.02919 0.05557 1.44389 D8 -1.71353 0.00011 0.02595 0.03168 0.05762 -1.65590 D9 -2.73605 0.00026 0.02498 0.02632 0.05130 -2.68475 D10 0.44529 0.00020 0.02455 0.02880 0.05335 0.49865 D11 -0.58962 0.00014 0.02684 0.02758 0.05443 -0.53519 D12 2.59172 0.00008 0.02642 0.03007 0.05648 2.64820 D13 -3.01364 -0.00010 -0.00850 -0.00738 -0.01588 -3.02953 D14 -0.89185 -0.00009 -0.00621 -0.00881 -0.01502 -0.90687 D15 1.13081 -0.00005 -0.00560 -0.00833 -0.01393 1.11688 D16 1.15555 -0.00002 -0.00547 -0.00389 -0.00935 1.14620 D17 -3.00585 -0.00001 -0.00317 -0.00532 -0.00849 -3.01433 D18 -0.98319 0.00003 -0.00256 -0.00484 -0.00740 -0.99058 D19 -0.96778 -0.00002 -0.00662 -0.00643 -0.01305 -0.98083 D20 1.15401 -0.00002 -0.00432 -0.00786 -0.01219 1.14182 D21 -3.10652 0.00003 -0.00372 -0.00738 -0.01110 -3.11762 D22 -3.09617 -0.00010 -0.00575 -0.00339 -0.00917 -3.10534 D23 0.04466 -0.00016 -0.00694 -0.00360 -0.01057 0.03409 D24 -0.06765 0.00002 0.00741 0.00195 0.00939 -0.05826 D25 3.07318 -0.00005 0.00622 0.00174 0.00798 3.08116 D26 -3.08898 -0.00004 0.00281 0.00203 0.00485 -3.08413 D27 0.01400 0.00001 0.00306 -0.00042 0.00264 0.01665 D28 3.11420 0.00002 -0.00116 -0.00028 -0.00144 3.11276 D29 0.99662 0.00000 -0.00174 -0.00025 -0.00199 0.99463 D30 -1.05325 0.00002 -0.00068 -0.00085 -0.00153 -1.05478 D31 1.01781 0.00002 -0.00340 0.00102 -0.00238 1.01543 D32 -1.09977 0.00000 -0.00398 0.00106 -0.00293 -1.10270 D33 3.13355 0.00001 -0.00291 0.00045 -0.00246 3.13108 D34 -1.03838 -0.00000 -0.00428 0.00066 -0.00361 -1.04199 D35 3.12722 -0.00002 -0.00486 0.00070 -0.00416 3.12306 D36 1.07735 -0.00000 -0.00379 0.00009 -0.00369 1.07365 D37 2.09988 -0.00001 0.00071 0.00120 0.00190 2.10179 D38 -2.15033 0.00005 0.00065 0.00146 0.00211 -2.14822 D39 -0.02422 -0.00012 0.00145 0.00014 0.00159 -0.02263 D40 -1.04095 0.00006 0.00189 0.00140 0.00330 -1.03765 D41 0.99202 0.00012 0.00184 0.00167 0.00350 0.99553 D42 3.11813 -0.00006 0.00264 0.00035 0.00299 3.12112 D43 -3.11977 -0.00001 0.00389 -0.00238 0.00151 -3.11826 D44 0.96581 0.00000 0.00334 -0.00236 0.00097 0.96678 D45 -1.05894 0.00001 0.00326 -0.00206 0.00120 -1.05774 D46 -0.98274 -0.00001 0.00403 -0.00189 0.00214 -0.98059 D47 3.10285 0.00000 0.00348 -0.00187 0.00160 3.10445 D48 1.07810 0.00001 0.00340 -0.00157 0.00184 1.07994 D49 1.04339 -0.00001 0.00368 -0.00171 0.00197 1.04536 D50 -1.15421 -0.00000 0.00313 -0.00169 0.00143 -1.15278 D51 3.10423 0.00000 0.00305 -0.00138 0.00167 3.10589 D52 3.08732 -0.00002 0.01618 0.00138 0.01756 3.10488 D53 -1.17707 0.00001 0.01453 0.00196 0.01650 -1.16057 D54 -1.04832 -0.00002 0.01706 0.00091 0.01795 -1.03037 D55 0.97048 0.00002 0.01541 0.00149 0.01689 0.98736 D56 1.00812 0.00000 0.01715 0.00147 0.01862 1.02674 D57 3.02692 0.00004 0.01550 0.00205 0.01756 3.04448 Item Value Threshold Converged? Maximum Force 0.000844 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.113454 0.010000 NO RMS Displacement 0.021789 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460752 0.000000 3 C 1.533174 2.413721 0.000000 4 C 1.533410 2.484545 2.539784 0.000000 5 C 2.486134 1.374983 3.498332 3.544752 0.000000 6 O 2.388792 3.030139 1.346195 3.683778 3.702615 7 O 2.440977 3.206025 1.213538 2.892640 4.455154 8 C 2.565849 3.854976 3.119784 1.533761 4.819015 9 C 3.831235 2.445584 4.686595 4.735825 1.521942 10 O 2.827923 2.280841 3.887025 3.912273 1.222164 11 C 3.926836 5.029937 4.522067 2.549113 5.991234 12 N 5.026833 6.277227 5.420443 3.835766 7.193823 13 H 1.093132 2.040680 2.151503 2.180409 2.488315 14 H 2.130050 1.011126 2.753181 2.786945 2.068806 15 H 2.134336 2.643719 3.461796 1.097110 3.398044 16 H 2.154424 2.760333 2.742731 1.097774 4.005257 17 H 3.222521 3.820268 1.873886 4.379985 4.558283 18 H 2.802866 4.125674 3.486712 2.175092 4.836020 19 H 2.812976 4.189574 2.779274 2.161965 5.269324 20 H 4.448838 3.156281 5.516186 5.133424 2.140360 21 H 4.479621 3.172260 5.127759 5.582630 2.140304 22 H 4.021150 2.561133 4.715446 4.786687 2.206169 23 H 4.199073 5.151523 4.648797 2.750780 6.251625 24 H 4.210153 5.131598 5.109037 2.791917 5.922280 25 H 5.892350 7.062504 6.339204 4.587564 7.976608 26 H 5.191489 6.509065 5.290287 4.128517 7.526242 6 7 8 9 10 6 O 0.000000 7 O 2.250260 0.000000 8 C 4.109455 3.326735 0.000000 9 C 4.884639 5.476609 6.141962 0.000000 10 O 3.834403 5.002975 4.913291 2.406446 0.000000 11 C 5.600898 4.492538 1.530320 7.189066 6.140147 12 N 6.337945 5.355736 2.461515 8.484833 7.189723 13 H 2.473545 3.246505 2.806077 3.996311 2.318408 14 H 3.544005 3.197085 4.253811 2.566766 3.171079 15 H 4.489542 3.928423 2.168041 4.481206 3.708083 16 H 4.050991 2.667727 2.165818 4.961631 4.629151 17 H 0.977561 2.284500 4.694135 5.616666 4.763277 18 H 4.184924 3.973783 1.097436 6.262613 4.653268 19 H 3.721377 2.739053 1.098486 6.600282 5.409021 20 H 5.783482 6.320899 6.520464 1.094599 2.724249 21 H 5.051929 5.970652 6.920339 1.094008 2.710300 22 H 5.084368 5.289336 6.278071 1.094480 3.315004 23 H 5.864329 4.366768 2.160702 7.310712 6.600827 24 H 6.166498 5.236817 2.157274 7.047344 6.018936 25 H 7.312762 6.204800 3.350283 9.202692 8.007074 26 H 6.171754 5.064066 2.710300 8.835575 7.570311 11 12 13 14 15 11 C 0.000000 12 N 1.467778 0.000000 13 H 4.227907 5.151788 0.000000 14 H 5.267563 6.597000 2.953579 0.000000 15 H 2.783436 4.130686 2.515277 2.976750 0.000000 16 H 2.792328 4.148802 3.072757 2.655576 1.769373 17 H 6.126789 6.774802 3.421580 4.165558 5.278837 18 H 2.146752 2.661867 2.597812 4.735487 2.531214 19 H 2.153889 2.699246 3.141086 4.525288 3.071182 20 H 7.429038 8.737235 4.516483 3.306306 4.648919 21 H 8.073688 9.313577 4.520915 3.358543 5.421601 22 H 7.239530 8.601646 4.455292 2.236791 4.613142 23 H 1.106373 2.168056 4.743849 5.175400 3.067526 24 H 1.097974 2.081572 4.410881 5.399518 2.576400 25 H 2.050107 1.019008 6.059632 7.314693 4.752905 26 H 2.045479 1.019997 5.387723 6.785216 4.649482 16 17 18 19 20 16 H 0.000000 17 H 4.585985 0.000000 18 H 3.078681 4.859391 0.000000 19 H 2.501778 4.109915 1.764875 0.000000 20 H 5.414986 6.576479 6.578866 7.124155 0.000000 21 H 5.847442 5.715137 6.966955 7.291248 1.762905 22 H 4.764452 5.704792 6.581176 6.671348 1.781882 23 H 2.537900 6.298022 3.059743 2.517992 7.590157 24 H 3.147979 6.805152 2.480693 3.059739 7.125563 25 H 4.785752 7.742833 3.592968 3.640278 9.386592 26 H 4.319846 6.469842 3.034815 2.518698 9.198970 21 22 23 24 25 21 H 0.000000 22 H 1.781795 0.000000 23 H 8.235272 7.194229 0.000000 24 H 7.984194 7.155692 1.766307 0.000000 25 H 10.082237 9.278695 2.462031 2.360147 0.000000 26 H 9.616994 8.898870 2.441654 2.931195 1.626357 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348507 0.155347 0.103114 2 7 0 -1.598885 -0.260153 -0.527531 3 6 0 -0.228212 1.673721 -0.072075 4 6 0 0.864015 -0.583338 -0.476094 5 6 0 -2.608516 -0.878338 0.171803 6 8 0 -0.923813 2.345176 0.864691 7 8 0 0.377666 2.225528 -0.967114 8 6 0 2.173353 -0.288677 0.266356 9 6 0 -3.816140 -1.283274 -0.661250 10 8 0 -2.545703 -1.091858 1.373530 11 6 0 3.360800 -1.067503 -0.303976 12 7 0 4.578743 -0.773833 0.460710 13 1 0 -0.475677 -0.068773 1.165440 14 1 0 -1.680287 -0.155526 -1.529930 15 1 0 0.643540 -1.657152 -0.431752 16 1 0 0.970624 -0.312791 -1.534653 17 1 0 -0.835622 3.294080 0.646910 18 1 0 2.074197 -0.537254 1.330660 19 1 0 2.390788 0.786442 0.207103 20 1 0 -3.948370 -2.367034 -0.582993 21 1 0 -4.708646 -0.814803 -0.236018 22 1 0 -3.739028 -1.009570 -1.718145 23 1 0 3.445835 -0.853345 -1.386088 24 1 0 3.164110 -2.143923 -0.213536 25 1 0 5.355309 -1.323240 0.095366 26 1 0 4.838267 0.202400 0.319259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2809669 0.4439641 0.3724543 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.5119031610 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.370008496 A.U. after 12 cycles Convg = 0.4509D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002745813 RMS 0.000297228 Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.51D-01 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00069 0.00227 0.00232 0.00264 0.00472 Eigenvalues --- 0.00942 0.01503 0.02145 0.02479 0.02674 Eigenvalues --- 0.03438 0.03509 0.03938 0.03996 0.04373 Eigenvalues --- 0.04514 0.04744 0.04773 0.04895 0.05350 Eigenvalues --- 0.05519 0.07336 0.07573 0.08076 0.08270 Eigenvalues --- 0.08436 0.09072 0.12266 0.12321 0.12717 Eigenvalues --- 0.15749 0.15968 0.15997 0.16029 0.16033 Eigenvalues --- 0.16138 0.17699 0.17912 0.19631 0.21801 Eigenvalues --- 0.21913 0.22320 0.23117 0.24856 0.25072 Eigenvalues --- 0.25474 0.26822 0.27462 0.28103 0.29540 Eigenvalues --- 0.34104 0.34240 0.34300 0.34418 0.34484 Eigenvalues --- 0.34531 0.34578 0.34644 0.34702 0.34902 Eigenvalues --- 0.36066 0.37649 0.39366 0.43937 0.44106 Eigenvalues --- 0.46471 0.62731 0.64097 0.72154 0.93296 Eigenvalues --- 1.00922 1.250881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.85873 1.39917 -0.89250 -0.92330 0.55871 DIIS coeff's: -0.30311 0.04466 0.39274 -0.09428 -0.01123 DIIS coeff's: -0.06127 0.03220 -0.00052 Cosine: 0.763 > 0.000 Length: 0.812 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02619471 RMS(Int)= 0.00046376 Iteration 2 RMS(Cart)= 0.00054686 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76042 -0.00079 0.00305 -0.00109 0.00196 2.76238 R2 2.89728 -0.00060 0.00159 -0.00020 0.00139 2.89867 R3 2.89773 0.00022 -0.00016 -0.00049 -0.00065 2.89708 R4 2.06572 -0.00004 -0.00097 0.00010 -0.00087 2.06485 R5 2.59834 -0.00049 0.00061 0.00002 0.00063 2.59897 R6 1.91075 -0.00032 -0.00037 0.00011 -0.00026 1.91049 R7 2.54394 0.00275 -0.00553 0.00014 -0.00539 2.53855 R8 2.29325 -0.00032 0.00082 0.00004 0.00086 2.29412 R9 2.89839 0.00009 0.00039 -0.00035 0.00005 2.89844 R10 2.07324 -0.00001 0.00001 -0.00024 -0.00023 2.07301 R11 2.07449 -0.00000 -0.00055 0.00025 -0.00030 2.07419 R12 2.87605 -0.00026 0.00093 0.00037 0.00130 2.87736 R13 2.30956 0.00026 -0.00045 0.00020 -0.00025 2.30931 R14 1.84732 -0.00099 0.00195 -0.00031 0.00164 1.84896 R15 2.89188 0.00012 0.00004 -0.00041 -0.00036 2.89152 R16 2.07385 -0.00003 -0.00006 0.00015 0.00009 2.07394 R17 2.07584 -0.00001 0.00065 0.00013 0.00078 2.07661 R18 2.06849 -0.00009 0.00027 -0.00045 -0.00018 2.06831 R19 2.06738 0.00004 -0.00013 0.00026 0.00013 2.06751 R20 2.06827 0.00004 -0.00037 0.00021 -0.00016 2.06811 R21 2.77370 -0.00017 -0.00008 -0.00001 -0.00009 2.77361 R22 2.09074 -0.00002 0.00008 -0.00004 0.00005 2.09079 R23 2.07487 -0.00004 -0.00000 0.00008 0.00008 2.07495 R24 1.92565 -0.00007 0.00031 -0.00022 0.00009 1.92574 R25 1.92751 -0.00009 0.00027 -0.00008 0.00020 1.92771 A1 1.87499 -0.00016 -0.00137 -0.00271 -0.00405 1.87094 A2 1.95709 0.00011 0.00160 -0.00140 0.00019 1.95728 A3 1.83554 0.00006 0.00026 0.00144 0.00168 1.83722 A4 1.95182 0.00005 -0.00120 -0.00122 -0.00238 1.94944 A5 1.89993 0.00011 -0.00014 0.00360 0.00348 1.90341 A6 1.93939 -0.00016 0.00080 0.00049 0.00127 1.94066 A7 2.13748 0.00032 -0.00039 0.00092 0.00045 2.13793 A8 2.05723 -0.00028 0.00177 -0.00164 0.00005 2.05728 A9 2.08476 -0.00003 -0.00014 0.00139 0.00117 2.08593 A10 1.95402 0.00008 0.00152 0.00104 0.00256 1.95658 A11 2.18190 0.00012 -0.00385 -0.00156 -0.00541 2.17649 A12 2.14648 -0.00020 0.00238 0.00038 0.00277 2.14925 A13 1.98192 -0.00002 -0.00074 -0.00144 -0.00219 1.97973 A14 1.87269 -0.00000 0.00131 -0.00025 0.00106 1.87374 A15 1.89896 0.00002 -0.00139 0.00082 -0.00059 1.89837 A16 1.91774 0.00001 0.00159 -0.00037 0.00123 1.91897 A17 1.91402 0.00002 -0.00120 0.00110 -0.00012 1.91390 A18 1.87518 -0.00003 0.00055 0.00020 0.00077 1.87595 A19 2.00850 0.00014 -0.00087 -0.00019 -0.00107 2.00744 A20 2.14232 0.00011 -0.00027 0.00016 -0.00013 2.14220 A21 2.13236 -0.00025 0.00117 0.00003 0.00119 2.13355 A22 1.85722 0.00008 0.00332 -0.00074 0.00259 1.85980 A23 1.96517 0.00006 0.00097 -0.00014 0.00083 1.96599 A24 1.92710 -0.00004 -0.00081 0.00100 0.00018 1.92728 A25 1.90805 0.00004 -0.00018 -0.00053 -0.00071 1.90733 A26 1.89259 0.00000 0.00038 -0.00039 -0.00001 1.89258 A27 1.90118 -0.00007 0.00011 -0.00024 -0.00013 1.90106 A28 1.86699 0.00001 -0.00053 0.00032 -0.00021 1.86679 A29 1.89669 0.00017 0.00083 0.00052 0.00135 1.89804 A30 1.89720 -0.00015 -0.00016 -0.00077 -0.00092 1.89628 A31 1.98901 0.00002 -0.00164 0.00061 -0.00103 1.98798 A32 1.87301 0.00003 -0.00011 0.00032 0.00021 1.87322 A33 1.90197 -0.00003 -0.00001 0.00043 0.00042 1.90239 A34 1.90259 -0.00004 0.00114 -0.00111 0.00004 1.90263 A35 1.92611 0.00004 0.00012 -0.00038 -0.00025 1.92586 A36 1.90249 0.00001 0.00067 -0.00052 0.00018 1.90267 A37 1.90629 -0.00000 -0.00095 -0.00007 -0.00101 1.90528 A38 1.99002 -0.00004 0.00007 0.00041 0.00047 1.99050 A39 1.87746 -0.00001 -0.00022 0.00061 0.00038 1.87785 A40 1.85886 0.00001 0.00019 -0.00003 0.00016 1.85903 A41 1.91527 0.00002 -0.00014 0.00020 0.00006 1.91534 A42 1.90749 0.00002 -0.00161 0.00101 -0.00059 1.90690 A43 1.84669 0.00002 -0.00045 0.00005 -0.00039 1.84630 D1 -2.09112 -0.00007 -0.01706 0.00493 -0.01217 -2.10328 D2 1.14358 -0.00015 -0.03273 -0.00347 -0.03618 1.10740 D3 2.04075 -0.00010 -0.01575 0.00924 -0.00651 2.03424 D4 -1.00774 -0.00017 -0.03142 0.00084 -0.03052 -1.03826 D5 -0.06905 0.00000 -0.01769 0.00850 -0.00923 -0.07828 D6 -3.11753 -0.00007 -0.03336 0.00011 -0.03325 3.13241 D7 1.44389 0.00018 0.01690 0.04448 0.06137 1.50526 D8 -1.65590 0.00015 0.01499 0.04829 0.06328 -1.59263 D9 -2.68475 0.00025 0.01724 0.04007 0.05733 -2.62742 D10 0.49865 0.00021 0.01533 0.04389 0.05923 0.55788 D11 -0.53519 0.00015 0.01738 0.04241 0.05978 -0.47542 D12 2.64820 0.00011 0.01546 0.04623 0.06168 2.70988 D13 -3.02953 -0.00004 -0.00831 -0.01142 -0.01973 -3.04926 D14 -0.90687 -0.00004 -0.00584 -0.01298 -0.01882 -0.92570 D15 1.11688 -0.00006 -0.00520 -0.01245 -0.01766 1.09921 D16 1.14620 0.00005 -0.00691 -0.00606 -0.01295 1.13324 D17 -3.01433 0.00005 -0.00444 -0.00761 -0.01205 -3.02638 D18 -0.99058 0.00003 -0.00380 -0.00709 -0.01089 -1.00147 D19 -0.98083 -0.00001 -0.00648 -0.01018 -0.01666 -0.99749 D20 1.14182 -0.00001 -0.00401 -0.01174 -0.01575 1.12607 D21 -3.11762 -0.00003 -0.00337 -0.01121 -0.01459 -3.13220 D22 -3.10534 -0.00004 -0.00795 -0.00522 -0.01321 -3.11854 D23 0.03409 -0.00006 -0.00760 -0.00511 -0.01275 0.02134 D24 -0.05826 0.00003 0.00794 0.00315 0.01113 -0.04713 D25 3.08116 0.00000 0.00829 0.00326 0.01159 3.09275 D26 -3.08413 -0.00008 0.00076 0.00326 0.00403 -3.08011 D27 0.01665 -0.00004 0.00245 -0.00052 0.00193 0.01858 D28 3.11276 0.00001 -0.00070 -0.00029 -0.00099 3.11177 D29 0.99463 -0.00001 -0.00128 -0.00040 -0.00168 0.99295 D30 -1.05478 -0.00002 -0.00005 -0.00106 -0.00111 -1.05588 D31 1.01543 0.00001 -0.00301 0.00126 -0.00175 1.01368 D32 -1.10270 -0.00000 -0.00358 0.00115 -0.00244 -1.10514 D33 3.13108 -0.00001 -0.00236 0.00049 -0.00187 3.12921 D34 -1.04199 0.00003 -0.00394 0.00058 -0.00335 -1.04535 D35 3.12306 0.00001 -0.00452 0.00047 -0.00404 3.11902 D36 1.07365 0.00001 -0.00329 -0.00019 -0.00347 1.07019 D37 2.10179 0.00001 0.00092 0.00205 0.00296 2.10475 D38 -2.14822 0.00006 0.00116 0.00229 0.00344 -2.14478 D39 -0.02263 -0.00008 0.00142 0.00071 0.00213 -0.02050 D40 -1.03765 0.00003 0.00057 0.00193 0.00251 -1.03514 D41 0.99553 0.00008 0.00081 0.00217 0.00299 0.99851 D42 3.12112 -0.00006 0.00108 0.00059 0.00167 3.12278 D43 -3.11826 0.00000 0.00484 -0.00353 0.00132 -3.11695 D44 0.96678 0.00002 0.00418 -0.00342 0.00076 0.96753 D45 -1.05774 0.00001 0.00407 -0.00305 0.00102 -1.05671 D46 -0.98059 -0.00001 0.00472 -0.00263 0.00209 -0.97850 D47 3.10445 0.00002 0.00406 -0.00252 0.00153 3.10598 D48 1.07994 0.00001 0.00395 -0.00216 0.00179 1.08173 D49 1.04536 -0.00004 0.00436 -0.00260 0.00177 1.04713 D50 -1.15278 -0.00001 0.00370 -0.00249 0.00121 -1.15157 D51 3.10589 -0.00002 0.00359 -0.00212 0.00147 3.10736 D52 3.10488 -0.00007 0.01662 0.00136 0.01799 3.12287 D53 -1.16057 -0.00002 0.01510 0.00211 0.01722 -1.14335 D54 -1.03037 -0.00006 0.01772 0.00068 0.01839 -1.01198 D55 0.98736 -0.00001 0.01620 0.00143 0.01762 1.00498 D56 1.02674 -0.00009 0.01782 0.00130 0.01913 1.04587 D57 3.04448 -0.00003 0.01631 0.00205 0.01836 3.06284 Item Value Threshold Converged? Maximum Force 0.002746 0.002500 NO RMS Force 0.000297 0.001667 YES Maximum Displacement 0.124821 0.010000 NO RMS Displacement 0.026178 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461789 0.000000 3 C 1.533909 2.411551 0.000000 4 C 1.533068 2.485270 2.538060 0.000000 5 C 2.487644 1.375315 3.501880 3.543261 0.000000 6 O 2.389179 3.062703 1.343343 3.668424 3.748101 7 O 2.438653 3.173012 1.213994 2.899490 4.428632 8 C 2.563741 3.855621 3.107417 1.533787 4.823937 9 C 3.832852 2.445626 4.681921 4.740196 1.522632 10 O 2.829040 2.280946 3.899932 3.904185 1.222032 11 C 3.925619 5.032141 4.512426 2.549677 5.995079 12 N 5.024274 6.278595 5.405857 3.835906 7.200171 13 H 1.092672 2.042503 2.154370 2.180669 2.492065 14 H 2.130910 1.010989 2.734504 2.799672 2.069683 15 H 2.134745 2.653159 3.461867 1.096988 3.400334 16 H 2.153572 2.752240 2.744611 1.097615 3.993572 17 H 3.224474 3.842671 1.873786 4.369919 4.592716 18 H 2.799749 4.131129 3.469887 2.175282 4.848853 19 H 2.810491 4.183931 2.763308 2.161767 5.271031 20 H 4.455752 3.158223 5.516366 5.142304 2.141890 21 H 4.476687 3.170712 5.120602 5.582814 2.140277 22 H 4.020789 2.559611 4.702318 4.793184 2.206010 23 H 4.199418 5.150843 4.644094 2.752041 6.250167 24 H 4.208114 5.137467 5.100256 2.791304 5.927520 25 H 5.890873 7.065638 6.323347 4.588327 7.985691 26 H 5.179856 6.499342 5.265225 4.122821 7.521767 6 7 8 9 10 6 O 0.000000 7 O 2.249793 0.000000 8 C 4.060144 3.343823 0.000000 9 C 4.930631 5.429699 6.150692 0.000000 10 O 3.882179 4.997027 4.917052 2.407738 0.000000 11 C 5.554271 4.511185 1.530127 7.200891 6.137830 12 N 6.273868 5.378018 2.461106 8.497980 7.193468 13 H 2.464052 3.255919 2.811440 4.000306 2.322819 14 H 3.562363 3.134493 4.258901 2.567000 3.171698 15 H 4.480240 3.932163 2.168872 4.498356 3.692405 16 H 4.047944 2.669786 2.165635 4.952322 4.613921 17 H 0.978428 2.287339 4.652549 5.648110 4.805027 18 H 4.122091 3.989042 1.097481 6.281382 4.665048 19 H 3.663273 2.760153 1.098897 6.599132 5.417642 20 H 5.830381 6.279873 6.539698 1.094501 2.726117 21 H 5.099464 5.922493 6.922605 1.094077 2.712058 22 H 5.123435 5.225977 6.284272 1.094397 3.315327 23 H 5.830526 4.385030 2.160686 7.314884 6.593839 24 H 6.124694 5.251530 2.156391 7.066870 6.011040 25 H 7.250072 6.220883 3.350197 9.220250 8.012960 26 H 6.092345 5.081568 2.701422 8.834622 7.566410 11 12 13 14 15 11 C 0.000000 12 N 1.467732 0.000000 13 H 4.230954 5.155871 0.000000 14 H 5.280720 6.605187 2.954957 0.000000 15 H 2.784496 4.131455 2.510555 3.010663 0.000000 16 H 2.794460 4.150501 3.072348 2.657984 1.769643 17 H 6.086491 6.716287 3.417778 4.170345 5.273627 18 H 2.146609 2.660472 2.602530 4.745238 2.533314 19 H 2.153932 2.699654 3.150695 4.514200 3.071704 20 H 7.450319 8.763568 4.529545 3.311328 4.670436 21 H 8.079509 9.319351 4.517302 3.354196 5.432529 22 H 7.252435 8.612998 4.456742 2.235116 4.639185 23 H 1.106398 2.168360 4.747633 5.185458 3.068570 24 H 1.098016 2.081844 4.409435 5.424065 2.576384 25 H 2.050146 1.019056 6.065879 7.325970 4.757359 26 H 2.045105 1.020100 5.382793 6.778479 4.645383 16 17 18 19 20 16 H 0.000000 17 H 4.586999 0.000000 18 H 3.078603 4.805177 0.000000 19 H 2.499905 4.058438 1.765105 0.000000 20 H 5.405306 6.609831 6.613000 7.133425 0.000000 21 H 5.837943 5.748175 6.976429 7.284801 1.763015 22 H 4.757077 5.727365 6.596599 6.662606 1.782002 23 H 2.541158 6.269945 3.059772 2.517617 7.599212 24 H 3.149752 6.769646 2.480374 3.059425 7.155141 25 H 4.785340 7.683527 3.596322 3.636547 9.418146 26 H 4.318633 6.395304 3.020941 2.509035 9.211181 21 22 23 24 25 21 H 0.000000 22 H 1.781809 0.000000 23 H 8.236105 7.200015 0.000000 24 H 7.996644 7.180907 1.766468 0.000000 25 H 10.092750 9.294695 2.456295 2.367523 0.000000 26 H 9.608339 8.894372 2.447466 2.931769 1.626238 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350096 0.150610 0.110660 2 7 0 -1.604115 -0.253752 -0.522392 3 6 0 -0.218752 1.667986 -0.071537 4 6 0 0.856847 -0.596319 -0.468724 5 6 0 -2.616920 -0.872141 0.172815 6 8 0 -0.846167 2.350053 0.900936 7 8 0 0.341195 2.206178 -1.004592 8 6 0 2.170995 -0.290292 0.260566 9 6 0 -3.834487 -1.247399 -0.660923 10 8 0 -2.549092 -1.106997 1.370148 11 6 0 3.355579 -1.076377 -0.305226 12 7 0 4.577250 -0.771431 0.448940 13 1 0 -0.479331 -0.071334 1.172720 14 1 0 -1.693843 -0.121343 -1.520648 15 1 0 0.636959 -1.669402 -0.409356 16 1 0 0.955264 -0.338144 -1.530994 17 1 0 -0.760626 3.298456 0.676135 18 1 0 2.079012 -0.522490 1.329252 19 1 0 2.387031 0.784400 0.183493 20 1 0 -3.982582 -2.330112 -0.599830 21 1 0 -4.717801 -0.772505 -0.223615 22 1 0 -3.757847 -0.957108 -1.713330 23 1 0 3.434502 -0.877779 -1.390789 24 1 0 3.159032 -2.151330 -0.198063 25 1 0 5.356020 -1.312754 0.076165 26 1 0 4.825790 0.207445 0.305294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2813847 0.4435460 0.3731370 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.4984784524 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.370046657 A.U. after 12 cycles Convg = 0.5775D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004529174 RMS 0.000492714 Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.75D-01 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00057 0.00223 0.00232 0.00242 0.00471 Eigenvalues --- 0.00919 0.01503 0.02149 0.02460 0.02682 Eigenvalues --- 0.03438 0.03524 0.03953 0.04000 0.04372 Eigenvalues --- 0.04511 0.04745 0.04782 0.04915 0.05347 Eigenvalues --- 0.05523 0.07315 0.07517 0.08071 0.08278 Eigenvalues --- 0.08416 0.09070 0.12263 0.12316 0.12716 Eigenvalues --- 0.15749 0.15981 0.15996 0.16028 0.16031 Eigenvalues --- 0.16122 0.17701 0.17922 0.19608 0.21750 Eigenvalues --- 0.21912 0.22189 0.23099 0.24820 0.25078 Eigenvalues --- 0.25468 0.26822 0.27500 0.28105 0.29729 Eigenvalues --- 0.34109 0.34239 0.34301 0.34418 0.34484 Eigenvalues --- 0.34519 0.34576 0.34643 0.34697 0.34906 Eigenvalues --- 0.36098 0.37641 0.39451 0.43933 0.44101 Eigenvalues --- 0.46568 0.62798 0.64027 0.72138 0.93260 Eigenvalues --- 1.00940 1.200791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.804 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.30846 -0.30846 Cosine: 0.990 > 0.970 Length: 1.068 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03501494 RMS(Int)= 0.00097105 Iteration 2 RMS(Cart)= 0.00116040 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76238 -0.00137 0.00060 -0.00037 0.00023 2.76261 R2 2.89867 -0.00097 0.00043 -0.00031 0.00011 2.89878 R3 2.89708 0.00048 -0.00020 0.00048 0.00028 2.89736 R4 2.06485 0.00001 -0.00027 -0.00101 -0.00128 2.06357 R5 2.59897 -0.00081 0.00019 0.00015 0.00035 2.59932 R6 1.91049 -0.00020 -0.00008 -0.00003 -0.00011 1.91039 R7 2.53855 0.00453 -0.00166 -0.00039 -0.00205 2.53650 R8 2.29412 -0.00062 0.00027 0.00022 0.00049 2.29461 R9 2.89844 0.00015 0.00001 0.00026 0.00028 2.89872 R10 2.07301 0.00003 -0.00007 0.00003 -0.00004 2.07296 R11 2.07419 0.00005 -0.00009 -0.00011 -0.00021 2.07399 R12 2.87736 -0.00056 0.00040 0.00028 0.00069 2.87804 R13 2.30931 0.00042 -0.00008 -0.00003 -0.00011 2.30920 R14 1.84896 -0.00164 0.00051 0.00007 0.00057 1.84953 R15 2.89152 0.00020 -0.00011 0.00021 0.00010 2.89162 R16 2.07394 -0.00004 0.00003 -0.00007 -0.00005 2.07389 R17 2.07661 -0.00013 0.00024 0.00057 0.00081 2.07742 R18 2.06831 -0.00006 -0.00006 -0.00027 -0.00033 2.06798 R19 2.06751 0.00003 0.00004 0.00020 0.00024 2.06775 R20 2.06811 0.00007 -0.00005 0.00005 -0.00000 2.06811 R21 2.77361 -0.00016 -0.00003 -0.00041 -0.00044 2.77317 R22 2.09079 -0.00004 0.00001 0.00002 0.00003 2.09082 R23 2.07495 -0.00005 0.00002 -0.00004 -0.00001 2.07494 R24 1.92574 -0.00009 0.00003 -0.00008 -0.00005 1.92569 R25 1.92771 -0.00013 0.00006 -0.00009 -0.00003 1.92768 A1 1.87094 -0.00024 -0.00125 -0.00421 -0.00547 1.86547 A2 1.95728 -0.00002 0.00006 -0.00025 -0.00021 1.95707 A3 1.83722 0.00012 0.00052 0.00123 0.00175 1.83897 A4 1.94944 0.00030 -0.00074 -0.00219 -0.00294 1.94650 A5 1.90341 0.00006 0.00107 0.00424 0.00532 1.90873 A6 1.94066 -0.00024 0.00039 0.00133 0.00172 1.94238 A7 2.13793 0.00038 0.00014 0.00249 0.00254 2.14047 A8 2.05728 -0.00042 0.00001 -0.00292 -0.00299 2.05429 A9 2.08593 0.00004 0.00036 0.00121 0.00148 2.08741 A10 1.95658 0.00010 0.00079 0.00208 0.00287 1.95945 A11 2.17649 0.00053 -0.00167 -0.00342 -0.00509 2.17140 A12 2.14925 -0.00063 0.00085 0.00127 0.00212 2.15136 A13 1.97973 0.00036 -0.00068 -0.00086 -0.00154 1.97819 A14 1.87374 -0.00013 0.00033 0.00098 0.00131 1.87505 A15 1.89837 -0.00010 -0.00018 -0.00064 -0.00083 1.89754 A16 1.91897 -0.00012 0.00038 0.00113 0.00151 1.92048 A17 1.91390 -0.00003 -0.00004 -0.00035 -0.00039 1.91352 A18 1.87595 0.00001 0.00024 -0.00022 0.00002 1.87597 A19 2.00744 0.00029 -0.00033 -0.00050 -0.00083 2.00661 A20 2.14220 0.00019 -0.00004 0.00086 0.00082 2.14302 A21 2.13355 -0.00048 0.00037 -0.00035 0.00001 2.13356 A22 1.85980 -0.00011 0.00080 0.00076 0.00156 1.86136 A23 1.96599 -0.00003 0.00025 0.00067 0.00093 1.96692 A24 1.92728 -0.00002 0.00006 0.00012 0.00018 1.92746 A25 1.90733 0.00012 -0.00022 0.00011 -0.00011 1.90722 A26 1.89258 0.00004 -0.00000 0.00018 0.00018 1.89276 A27 1.90106 -0.00009 -0.00004 -0.00066 -0.00070 1.90036 A28 1.86679 -0.00002 -0.00006 -0.00050 -0.00056 1.86622 A29 1.89804 0.00004 0.00042 0.00088 0.00129 1.89933 A30 1.89628 -0.00007 -0.00029 -0.00084 -0.00112 1.89515 A31 1.98798 0.00012 -0.00032 -0.00015 -0.00047 1.98751 A32 1.87322 0.00003 0.00006 0.00022 0.00028 1.87350 A33 1.90239 -0.00005 0.00013 0.00039 0.00052 1.90291 A34 1.90263 -0.00008 0.00001 -0.00048 -0.00047 1.90216 A35 1.92586 0.00009 -0.00008 0.00018 0.00010 1.92596 A36 1.90267 -0.00000 0.00006 0.00013 0.00018 1.90285 A37 1.90528 0.00004 -0.00031 -0.00048 -0.00079 1.90449 A38 1.99050 -0.00007 0.00015 0.00017 0.00031 1.99081 A39 1.87785 -0.00005 0.00012 0.00001 0.00013 1.87797 A40 1.85903 0.00000 0.00005 -0.00005 -0.00000 1.85902 A41 1.91534 0.00003 0.00002 0.00051 0.00053 1.91586 A42 1.90690 0.00003 -0.00018 0.00004 -0.00014 1.90676 A43 1.84630 0.00003 -0.00012 0.00024 0.00012 1.84642 D1 -2.10328 0.00001 -0.00375 0.01276 0.00900 -2.09429 D2 1.10740 0.00000 -0.01116 -0.00045 -0.01160 1.09580 D3 2.03424 -0.00020 -0.00201 0.01854 0.01652 2.05076 D4 -1.03826 -0.00021 -0.00942 0.00533 -0.00407 -1.04234 D5 -0.07828 0.00003 -0.00285 0.01627 0.01341 -0.06486 D6 3.13241 0.00002 -0.01025 0.00306 -0.00718 3.12522 D7 1.50526 0.00022 0.01893 0.07245 0.09137 1.59663 D8 -1.59263 0.00019 0.01952 0.07414 0.09364 -1.49899 D9 -2.62742 0.00024 0.01768 0.06790 0.08560 -2.54182 D10 0.55788 0.00021 0.01827 0.06959 0.08787 0.64575 D11 -0.47542 0.00018 0.01844 0.07110 0.08955 -0.38587 D12 2.70988 0.00015 0.01903 0.07279 0.09182 2.80170 D13 -3.04926 0.00006 -0.00609 -0.01768 -0.02377 -3.07303 D14 -0.92570 0.00003 -0.00581 -0.01612 -0.02193 -0.94762 D15 1.09921 -0.00008 -0.00545 -0.01619 -0.02164 1.07758 D16 1.13324 0.00016 -0.00400 -0.01055 -0.01455 1.11870 D17 -3.02638 0.00013 -0.00372 -0.00898 -0.01270 -3.03908 D18 -1.00147 0.00002 -0.00336 -0.00905 -0.01241 -1.01388 D19 -0.99749 0.00003 -0.00514 -0.01542 -0.02055 -1.01804 D20 1.12607 0.00001 -0.00486 -0.01385 -0.01871 1.10737 D21 -3.13220 -0.00010 -0.00450 -0.01392 -0.01842 3.13256 D22 -3.11854 0.00008 -0.00407 -0.00855 -0.01264 -3.13119 D23 0.02134 0.00003 -0.00393 -0.00664 -0.01059 0.01075 D24 -0.04713 0.00007 0.00343 0.00471 0.00816 -0.03897 D25 3.09275 0.00002 0.00358 0.00662 0.01021 3.10296 D26 -3.08011 -0.00014 0.00124 0.00361 0.00485 -3.07525 D27 0.01858 -0.00008 0.00059 0.00181 0.00240 0.02098 D28 3.11177 -0.00002 -0.00031 0.00023 -0.00008 3.11169 D29 0.99295 -0.00003 -0.00052 -0.00055 -0.00107 0.99187 D30 -1.05588 -0.00007 -0.00034 -0.00008 -0.00043 -1.05631 D31 1.01368 -0.00001 -0.00054 -0.00125 -0.00179 1.01189 D32 -1.10514 -0.00001 -0.00075 -0.00204 -0.00279 -1.10793 D33 3.12921 -0.00005 -0.00058 -0.00157 -0.00214 3.12707 D34 -1.04535 0.00007 -0.00103 -0.00145 -0.00248 -1.04783 D35 3.11902 0.00007 -0.00125 -0.00223 -0.00348 3.11554 D36 1.07019 0.00002 -0.00107 -0.00176 -0.00283 1.06736 D37 2.10475 -0.00000 0.00091 0.00409 0.00501 2.10976 D38 -2.14478 0.00001 0.00106 0.00437 0.00543 -2.13934 D39 -0.02050 -0.00005 0.00066 0.00305 0.00370 -0.01680 D40 -1.03514 0.00004 0.00077 0.00219 0.00297 -1.03218 D41 0.99851 0.00006 0.00092 0.00247 0.00340 1.00191 D42 3.12278 -0.00001 0.00051 0.00115 0.00167 3.12445 D43 -3.11695 0.00001 0.00041 0.00133 0.00174 -3.11521 D44 0.96753 0.00005 0.00023 0.00090 0.00114 0.96867 D45 -1.05671 0.00002 0.00032 0.00116 0.00148 -1.05524 D46 -0.97850 -0.00001 0.00064 0.00206 0.00270 -0.97580 D47 3.10598 0.00002 0.00047 0.00163 0.00210 3.10808 D48 1.08173 0.00000 0.00055 0.00189 0.00244 1.08417 D49 1.04713 -0.00006 0.00055 0.00121 0.00176 1.04889 D50 -1.15157 -0.00003 0.00037 0.00078 0.00116 -1.15042 D51 3.10736 -0.00005 0.00045 0.00104 0.00150 3.10886 D52 3.12287 -0.00012 0.00555 0.00183 0.00738 3.13025 D53 -1.14335 -0.00005 0.00531 0.00243 0.00774 -1.13560 D54 -1.01198 -0.00011 0.00567 0.00226 0.00793 -1.00405 D55 1.00498 -0.00004 0.00543 0.00286 0.00829 1.01327 D56 1.04587 -0.00018 0.00590 0.00230 0.00820 1.05407 D57 3.06284 -0.00011 0.00566 0.00290 0.00856 3.07140 Item Value Threshold Converged? Maximum Force 0.004529 0.002500 NO RMS Force 0.000493 0.001667 YES Maximum Displacement 0.181792 0.010000 NO RMS Displacement 0.035004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461911 0.000000 3 C 1.533969 2.406827 0.000000 4 C 1.533215 2.485316 2.535699 0.000000 5 C 2.489645 1.375499 3.494974 3.551645 0.000000 6 O 2.390647 3.110728 1.342256 3.645417 3.798017 7 O 2.435728 3.123163 1.214253 2.915377 4.377110 8 C 2.562693 3.855961 3.094296 1.533934 4.838853 9 C 3.833989 2.445443 4.668946 4.749335 1.522995 10 O 2.833054 2.281568 3.897785 3.916679 1.221974 11 C 3.925593 5.034118 4.502096 2.550631 6.012944 12 N 5.023134 6.279924 5.390892 3.836405 7.219828 13 H 1.091994 2.043440 2.157828 2.181521 2.496401 14 H 2.129142 1.010933 2.721380 2.798909 2.070670 15 H 2.135839 2.663750 3.461500 1.096964 3.420908 16 H 2.153009 2.741644 2.746453 1.097506 3.987873 17 H 3.226180 3.874844 1.874112 4.353403 4.623456 18 H 2.797991 4.137782 3.452349 2.175522 4.874025 19 H 2.809357 4.177332 2.747188 2.162132 5.277122 20 H 4.462755 3.160553 5.509797 5.161754 2.143032 21 H 4.472953 3.168164 5.099492 5.587167 2.139861 22 H 4.019817 2.558561 4.686966 4.796992 2.206011 23 H 4.200676 5.148907 4.638581 2.753876 6.260590 24 H 4.207493 5.144241 5.090950 2.791062 5.951884 25 H 5.890526 7.068191 6.308799 4.589403 8.007836 26 H 5.174741 6.493286 5.245301 4.121061 7.531755 6 7 8 9 10 6 O 0.000000 7 O 2.250331 0.000000 8 C 3.990544 3.380307 0.000000 9 C 4.991751 5.352608 6.164649 0.000000 10 O 3.916487 4.967741 4.942794 2.408026 0.000000 11 C 5.487414 4.550018 1.530181 7.220693 6.165596 12 N 6.184041 5.424479 2.461051 8.518883 7.226263 13 H 2.452637 3.267843 2.820088 4.004453 2.330023 14 H 3.611558 3.056899 4.252398 2.567611 3.172811 15 H 4.465745 3.941987 2.170084 4.526765 3.710832 16 H 4.041854 2.679146 2.165400 4.943945 4.613945 17 H 0.978732 2.290076 4.594086 5.686053 4.825274 18 H 4.035538 4.022662 1.097456 6.308198 4.702197 19 H 3.581950 2.805956 1.099325 6.598907 5.438173 20 H 5.886705 6.216085 6.569216 1.094327 2.726503 21 H 5.160422 5.833027 6.930528 1.094206 2.712546 22 H 5.190071 5.134861 6.288215 1.094395 3.315332 23 H 5.779865 4.421885 2.160881 7.324699 6.613665 24 H 6.065298 5.283359 2.155851 7.098845 6.041915 25 H 7.163517 6.264277 3.350394 9.245026 8.048254 26 H 5.992183 5.129400 2.697647 8.842389 7.590751 11 12 13 14 15 11 C 0.000000 12 N 1.467500 0.000000 13 H 4.237185 5.164111 0.000000 14 H 5.278152 6.599337 2.954376 0.000000 15 H 2.786200 4.132678 2.505727 3.027965 0.000000 16 H 2.796353 4.152105 3.072161 2.644378 1.769548 17 H 6.028661 6.635129 3.412045 4.202708 5.263786 18 H 2.146769 2.659440 2.611526 4.745821 2.535894 19 H 2.153781 2.700042 3.164267 4.495162 3.072869 20 H 7.488067 8.804971 4.538087 3.317037 4.709578 21 H 8.093694 9.334048 4.518516 3.349761 5.456911 22 H 7.261771 8.621269 4.458603 2.234562 4.664364 23 H 1.106416 2.168383 4.753914 5.178422 3.070455 24 H 1.098009 2.081734 4.410962 5.431194 2.577056 25 H 2.050283 1.019031 6.074355 7.321921 4.760406 26 H 2.044791 1.020084 5.388542 6.762781 4.644641 16 17 18 19 20 16 H 0.000000 17 H 4.585418 0.000000 18 H 3.078453 4.731437 0.000000 19 H 2.498705 3.987235 1.765061 0.000000 20 H 5.405928 6.645837 6.657036 7.148490 0.000000 21 H 5.825225 5.782398 6.997651 7.277185 1.763163 22 H 4.743120 5.771079 6.612774 6.650652 1.782189 23 H 2.544340 6.227005 3.060018 2.517008 7.625048 24 H 3.150936 6.718887 2.480822 3.059080 7.206054 25 H 4.786602 7.604198 3.597486 3.635089 9.464948 26 H 4.319318 6.302705 3.013811 2.504956 9.239048 21 22 23 24 25 21 H 0.000000 22 H 1.781615 0.000000 23 H 8.240241 7.199757 0.000000 24 H 8.024243 7.204028 1.766475 0.000000 25 H 10.111658 9.306211 2.454129 2.370846 0.000000 26 H 9.608177 8.889184 2.450190 2.931802 1.626280 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349984 0.137326 0.118858 2 7 0 -1.604638 -0.261935 -0.516453 3 6 0 -0.212384 1.652150 -0.079730 4 6 0 0.854425 -0.617176 -0.456359 5 6 0 -2.631767 -0.856767 0.178656 6 8 0 -0.741633 2.348749 0.938256 7 8 0 0.271694 2.174121 -1.063409 8 6 0 2.173150 -0.289883 0.255539 9 6 0 -3.853032 -1.213091 -0.658636 10 8 0 -2.574522 -1.084342 1.377887 11 6 0 3.357674 -1.081700 -0.302476 12 7 0 4.582735 -0.756461 0.437119 13 1 0 -0.482248 -0.078002 1.181209 14 1 0 -1.689832 -0.126623 -1.514661 15 1 0 0.639620 -1.689830 -0.375097 16 1 0 0.942509 -0.378470 -1.523964 17 1 0 -0.665253 3.295003 0.700168 18 1 0 2.090845 -0.498946 1.329750 19 1 0 2.383642 0.784288 0.153730 20 1 0 -4.026485 -2.291341 -0.589033 21 1 0 -4.727329 -0.713744 -0.230214 22 1 0 -3.764258 -0.933292 -1.712929 23 1 0 3.428304 -0.904945 -1.392396 24 1 0 3.166206 -2.154997 -0.172106 25 1 0 5.363206 -1.296172 0.065633 26 1 0 4.821600 0.222458 0.278269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887788 0.4413627 0.3738200 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.4102688717 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.370121367 A.U. after 12 cycles Convg = 0.6391D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004997615 RMS 0.000550284 Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 2.32D-01 DXMaxT set to 9.73D-01 Eigenvalues --- 0.00009 0.00230 0.00232 0.00268 0.00489 Eigenvalues --- 0.00905 0.01503 0.02172 0.02517 0.02799 Eigenvalues --- 0.03436 0.03596 0.03958 0.04128 0.04374 Eigenvalues --- 0.04500 0.04744 0.04795 0.05035 0.05349 Eigenvalues --- 0.05525 0.07323 0.07687 0.08092 0.08295 Eigenvalues --- 0.08429 0.09069 0.12289 0.12312 0.12720 Eigenvalues --- 0.15785 0.15988 0.16002 0.16027 0.16041 Eigenvalues --- 0.16125 0.17851 0.18592 0.19537 0.21860 Eigenvalues --- 0.22013 0.23053 0.23168 0.24826 0.25251 Eigenvalues --- 0.25749 0.26830 0.27787 0.28142 0.30015 Eigenvalues --- 0.34217 0.34240 0.34416 0.34431 0.34468 Eigenvalues --- 0.34535 0.34575 0.34645 0.34697 0.34970 Eigenvalues --- 0.36203 0.37798 0.39680 0.43918 0.44097 Eigenvalues --- 0.46338 0.62873 0.63827 0.72602 0.92998 Eigenvalues --- 1.00906 1.159631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.79438 -0.50071 -0.00318 -0.86737 0.57688 Cosine: 0.944 > 0.670 Length: 1.530 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07494387 RMS(Int)= 0.00502596 Iteration 2 RMS(Cart)= 0.00671960 RMS(Int)= 0.00009837 Iteration 3 RMS(Cart)= 0.00005008 RMS(Int)= 0.00009162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76261 -0.00139 0.00033 -0.00089 -0.00055 2.76206 R2 2.89878 -0.00111 0.00007 -0.00164 -0.00157 2.89721 R3 2.89736 0.00052 0.00025 0.00139 0.00164 2.89900 R4 2.06357 0.00018 -0.00115 -0.00144 -0.00259 2.06098 R5 2.59932 -0.00112 0.00024 -0.00056 -0.00031 2.59900 R6 1.91039 -0.00012 -0.00032 -0.00017 -0.00048 1.90991 R7 2.53650 0.00500 -0.00209 0.00057 -0.00152 2.53497 R8 2.29461 -0.00082 0.00047 0.00011 0.00058 2.29518 R9 2.89872 0.00009 0.00025 0.00037 0.00061 2.89933 R10 2.07296 0.00002 -0.00017 -0.00002 -0.00018 2.07278 R11 2.07399 0.00013 -0.00024 -0.00017 -0.00042 2.07357 R12 2.87804 -0.00067 0.00088 0.00019 0.00107 2.87911 R13 2.30920 0.00051 -0.00005 0.00022 0.00017 2.30936 R14 1.84953 -0.00177 0.00065 -0.00020 0.00045 1.84998 R15 2.89162 0.00016 0.00002 0.00039 0.00042 2.89204 R16 2.07389 -0.00005 -0.00001 -0.00018 -0.00019 2.07370 R17 2.07742 -0.00018 0.00085 0.00105 0.00190 2.07932 R18 2.06798 0.00001 -0.00040 -0.00045 -0.00085 2.06713 R19 2.06775 -0.00002 0.00026 0.00034 0.00060 2.06835 R20 2.06811 0.00006 -0.00002 0.00008 0.00006 2.06816 R21 2.77317 -0.00008 -0.00052 -0.00071 -0.00123 2.77195 R22 2.09082 -0.00005 0.00004 0.00002 0.00006 2.09089 R23 2.07494 -0.00005 0.00000 -0.00009 -0.00008 2.07485 R24 1.92569 -0.00008 -0.00008 -0.00015 -0.00023 1.92546 R25 1.92768 -0.00010 -0.00002 -0.00016 -0.00019 1.92749 A1 1.86547 -0.00004 -0.00543 -0.00559 -0.01105 1.85441 A2 1.95707 -0.00030 0.00031 -0.00019 0.00002 1.95709 A3 1.83897 0.00025 0.00211 0.00351 0.00566 1.84463 A4 1.94650 0.00039 -0.00289 -0.00384 -0.00679 1.93971 A5 1.90873 -0.00005 0.00524 0.00644 0.01172 1.92045 A6 1.94238 -0.00024 0.00087 0.00006 0.00094 1.94332 A7 2.14047 0.00014 0.00214 0.00302 0.00459 2.14507 A8 2.05429 -0.00024 -0.00229 -0.00389 -0.00674 2.04755 A9 2.08741 0.00010 0.00158 0.00211 0.00313 2.09055 A10 1.95945 0.00032 0.00297 0.00452 0.00749 1.96694 A11 2.17140 0.00054 -0.00534 -0.00620 -0.01154 2.15987 A12 2.15136 -0.00085 0.00227 0.00174 0.00401 2.15537 A13 1.97819 0.00056 -0.00206 -0.00116 -0.00322 1.97497 A14 1.87505 -0.00019 0.00118 0.00090 0.00208 1.87714 A15 1.89754 -0.00019 -0.00052 -0.00129 -0.00181 1.89573 A16 1.92048 -0.00023 0.00142 0.00175 0.00317 1.92366 A17 1.91352 -0.00001 -0.00009 0.00021 0.00011 1.91363 A18 1.87597 0.00004 0.00019 -0.00041 -0.00022 1.87574 A19 2.00661 0.00042 -0.00079 -0.00033 -0.00112 2.00548 A20 2.14302 0.00000 0.00055 0.00064 0.00119 2.14421 A21 2.13356 -0.00042 0.00023 -0.00031 -0.00008 2.13348 A22 1.86136 -0.00024 0.00205 0.00059 0.00263 1.86399 A23 1.96692 -0.00018 0.00103 0.00097 0.00200 1.96892 A24 1.92746 0.00004 0.00017 0.00018 0.00035 1.92781 A25 1.90722 0.00017 -0.00026 0.00062 0.00037 1.90759 A26 1.89276 0.00006 0.00008 0.00033 0.00041 1.89317 A27 1.90036 -0.00004 -0.00070 -0.00109 -0.00179 1.89857 A28 1.86622 -0.00006 -0.00042 -0.00114 -0.00156 1.86466 A29 1.89933 -0.00007 0.00226 0.00113 0.00338 1.90272 A30 1.89515 0.00002 -0.00187 -0.00107 -0.00294 1.89222 A31 1.98751 0.00017 -0.00071 -0.00024 -0.00096 1.98656 A32 1.87350 0.00001 0.00040 0.00039 0.00080 1.87430 A33 1.90291 -0.00005 0.00062 0.00059 0.00120 1.90411 A34 1.90216 -0.00008 -0.00064 -0.00076 -0.00141 1.90075 A35 1.92596 0.00006 0.00000 0.00025 0.00025 1.92622 A36 1.90285 -0.00001 0.00016 0.00019 0.00035 1.90320 A37 1.90449 0.00006 -0.00091 -0.00071 -0.00162 1.90287 A38 1.99081 -0.00006 0.00028 0.00033 0.00061 1.99142 A39 1.87797 -0.00005 0.00037 -0.00003 0.00034 1.87831 A40 1.85902 -0.00001 0.00004 -0.00010 -0.00007 1.85896 A41 1.91586 -0.00003 0.00055 0.00075 0.00130 1.91716 A42 1.90676 0.00009 -0.00002 0.00026 0.00024 1.90700 A43 1.84642 0.00002 0.00016 0.00052 0.00068 1.84710 D1 -2.09429 -0.00003 -0.00356 -0.00281 -0.00643 -2.10071 D2 1.09580 -0.00002 -0.02876 -0.03263 -0.06130 1.03450 D3 2.05076 -0.00030 0.00354 0.00587 0.00933 2.06009 D4 -1.04234 -0.00029 -0.02166 -0.02395 -0.04555 -1.08789 D5 -0.06486 0.00000 0.00095 0.00365 0.00452 -0.06034 D6 3.12522 0.00002 -0.02425 -0.02617 -0.05036 3.07487 D7 1.59663 0.00038 0.08809 0.12026 0.20830 1.80493 D8 -1.49899 0.00031 0.09036 0.11880 0.20910 -1.28988 D9 -2.54182 0.00022 0.08303 0.11394 0.19701 -2.34481 D10 0.64575 0.00014 0.08529 0.11248 0.19781 0.84356 D11 -0.38587 0.00014 0.08587 0.11594 0.20182 -0.18405 D12 2.80170 0.00006 0.08814 0.11448 0.20262 3.00432 D13 -3.07303 0.00017 -0.02364 -0.02174 -0.04538 -3.11841 D14 -0.94762 0.00011 -0.02234 -0.01963 -0.04197 -0.98960 D15 1.07758 -0.00005 -0.02177 -0.02030 -0.04207 1.03551 D16 1.11870 0.00017 -0.01488 -0.01179 -0.02666 1.09204 D17 -3.03908 0.00010 -0.01357 -0.00968 -0.02325 -3.06233 D18 -1.01388 -0.00005 -0.01300 -0.01034 -0.02335 -1.03723 D19 -1.01804 0.00013 -0.02020 -0.01739 -0.03760 -1.05564 D20 1.10737 0.00007 -0.01890 -0.01529 -0.03419 1.07318 D21 3.13256 -0.00009 -0.01833 -0.01595 -0.03428 3.09828 D22 -3.13119 0.00017 -0.01437 -0.01712 -0.03160 3.12040 D23 0.01075 0.00004 -0.01550 -0.01216 -0.02777 -0.01702 D24 -0.03897 0.00015 0.01112 0.01309 0.02431 -0.01466 D25 3.10296 0.00002 0.00999 0.01804 0.02814 3.13110 D26 -3.07525 -0.00025 0.00389 0.00006 0.00396 -3.07129 D27 0.02098 -0.00013 0.00143 0.00126 0.00268 0.02366 D28 3.11169 -0.00005 -0.00037 0.00040 0.00003 3.11172 D29 0.99187 -0.00004 -0.00131 -0.00083 -0.00214 0.98973 D30 -1.05631 -0.00010 -0.00075 0.00008 -0.00067 -1.05698 D31 1.01189 -0.00002 -0.00150 -0.00123 -0.00273 1.00916 D32 -1.10793 -0.00001 -0.00244 -0.00245 -0.00490 -1.11283 D33 3.12707 -0.00007 -0.00188 -0.00154 -0.00342 3.12365 D34 -1.04783 0.00008 -0.00252 -0.00190 -0.00442 -1.05225 D35 3.11554 0.00009 -0.00346 -0.00313 -0.00659 3.10895 D36 1.06736 0.00003 -0.00290 -0.00222 -0.00512 1.06224 D37 2.10976 -0.00005 0.00343 0.00727 0.01070 2.12045 D38 -2.13934 -0.00007 0.00412 0.00776 0.01187 -2.12747 D39 -0.01680 -0.00005 0.00146 0.00585 0.00731 -0.00949 D40 -1.03218 0.00008 0.00455 0.00235 0.00690 -1.02528 D41 1.00191 0.00006 0.00524 0.00284 0.00807 1.00998 D42 3.12445 0.00009 0.00258 0.00093 0.00352 3.12797 D43 -3.11521 0.00001 0.00051 0.00166 0.00217 -3.11304 D44 0.96867 0.00005 0.00005 0.00093 0.00098 0.96965 D45 -1.05524 0.00002 0.00042 0.00134 0.00176 -1.05348 D46 -0.97580 -0.00001 0.00147 0.00277 0.00424 -0.97156 D47 3.10808 0.00002 0.00101 0.00203 0.00304 3.11112 D48 1.08417 0.00000 0.00138 0.00245 0.00382 1.08799 D49 1.04889 -0.00007 0.00065 0.00101 0.00165 1.05054 D50 -1.15042 -0.00003 0.00018 0.00027 0.00045 -1.14996 D51 3.10886 -0.00005 0.00055 0.00068 0.00123 3.11009 D52 3.13025 -0.00013 0.00975 -0.00005 0.00970 3.13995 D53 -1.13560 -0.00007 0.01024 0.00114 0.01137 -1.12423 D54 -1.00405 -0.00014 0.01016 0.00064 0.01080 -0.99325 D55 1.01327 -0.00008 0.01065 0.00183 0.01248 1.02575 D56 1.05407 -0.00021 0.01062 0.00069 0.01131 1.06538 D57 3.07140 -0.00015 0.01111 0.00188 0.01299 3.08438 Item Value Threshold Converged? Maximum Force 0.004998 0.002500 NO RMS Force 0.000550 0.001667 YES Maximum Displacement 0.397692 0.010000 NO RMS Displacement 0.075466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461620 0.000000 3 C 1.533137 2.396030 0.000000 4 C 1.534083 2.485818 2.529858 0.000000 5 C 2.492360 1.375333 3.489371 3.558212 0.000000 6 O 2.395238 3.218200 1.341450 3.582614 3.937942 7 O 2.427913 3.008569 1.214558 2.961382 4.260036 8 C 2.560968 3.855866 3.068211 1.534259 4.858415 9 C 3.835049 2.444920 4.645025 4.763492 1.523560 10 O 2.839447 2.282235 3.911288 3.921237 1.222063 11 C 3.926187 5.038043 4.481145 2.552779 6.035107 12 N 5.021225 6.281835 5.360797 3.837454 7.246360 13 H 1.090624 2.046447 2.164619 2.181924 2.506732 14 H 2.124524 1.010678 2.676846 2.812044 2.072139 15 H 2.138090 2.684558 3.459122 1.096867 3.444638 16 H 2.152262 2.721693 2.748408 1.097286 3.967943 17 H 3.230167 3.950166 1.875355 4.306068 4.723967 18 H 2.794669 4.149138 3.418057 2.175987 4.912909 19 H 2.807824 4.163994 2.716193 2.163434 5.284265 20 H 4.477548 3.165609 5.499029 5.193549 2.145680 21 H 4.461713 3.162071 5.062604 5.589887 2.138420 22 H 4.017214 2.556677 4.650557 4.809078 2.205877 23 H 4.203490 5.145331 4.626645 2.757232 6.268516 24 H 4.207361 5.158289 5.072133 2.791349 5.983893 25 H 5.890208 7.072605 6.280202 4.591665 8.036937 26 H 5.166905 6.482163 5.207691 4.118922 7.543899 6 7 8 9 10 6 O 0.000000 7 O 2.252298 0.000000 8 C 3.822252 3.475323 0.000000 9 C 5.144965 5.175822 6.186295 0.000000 10 O 4.049246 4.902952 4.974320 2.408561 0.000000 11 C 5.320725 4.654341 1.530401 7.253061 6.193090 12 N 5.967066 5.544672 2.460922 8.552568 7.266175 13 H 2.442489 3.283907 2.834253 4.013666 2.346283 14 H 3.694258 2.870117 4.248251 2.569020 3.174490 15 H 4.422728 3.971649 2.172605 4.576102 3.713093 16 H 4.011079 2.717068 2.165604 4.924839 4.596445 17 H 0.978970 2.295995 4.451893 5.793633 4.927351 18 H 3.835914 4.106559 1.097355 6.353361 4.755073 19 H 3.385763 2.924149 1.100329 6.594659 5.469775 20 H 6.035117 6.063448 6.620324 1.093876 2.727514 21 H 5.321319 5.635172 6.936612 1.094525 2.713255 22 H 5.335184 4.924442 6.297351 1.094425 3.315377 23 H 5.645233 4.525192 2.161356 7.338273 6.626552 24 H 5.917260 5.370546 2.154816 7.154422 6.067845 25 H 6.952947 6.381560 3.350764 9.285139 8.088082 26 H 5.754979 5.255827 2.692368 8.852776 7.622766 11 12 13 14 15 11 C 0.000000 12 N 1.466850 0.000000 13 H 4.247166 5.177629 0.000000 14 H 5.288630 6.599142 2.953020 0.000000 15 H 2.790365 4.135958 2.495444 3.084113 0.000000 16 H 2.800924 4.155685 3.070566 2.634893 1.769147 17 H 5.882685 6.437175 3.407960 4.250243 5.231890 18 H 2.147192 2.657970 2.626382 4.752833 2.540893 19 H 2.153391 2.699713 3.187892 4.459898 3.075692 20 H 7.551646 8.876520 4.563695 3.330951 4.777768 21 H 8.111606 9.350889 4.513898 3.338353 5.493416 22 H 7.285048 8.640011 4.463068 2.234153 4.721055 23 H 1.106449 2.168250 4.763830 5.181626 3.074254 24 H 1.097965 2.081388 4.412513 5.466209 2.579876 25 H 2.050509 1.018910 6.087805 7.328421 4.766611 26 H 2.044310 1.019984 5.399440 6.740173 4.644949 16 17 18 19 20 16 H 0.000000 17 H 4.566093 0.000000 18 H 3.078581 4.561261 0.000000 19 H 2.497885 3.814842 1.764766 0.000000 20 H 5.396957 6.752221 6.738783 7.172685 0.000000 21 H 5.800207 5.893895 7.024324 7.257147 1.763573 22 H 4.722018 5.870481 6.643539 6.626600 1.782610 23 H 2.551002 6.110214 3.060551 2.516349 7.662600 24 H 3.154535 6.590586 2.481387 3.058324 7.295094 25 H 4.790484 7.409871 3.599009 3.632378 9.544052 26 H 4.321587 6.081499 3.003402 2.498258 9.285970 21 22 23 24 25 21 H 0.000000 22 H 1.781003 0.000000 23 H 8.242558 7.205579 0.000000 24 H 8.065541 7.257122 1.766423 0.000000 25 H 10.135744 9.332614 2.451491 2.375679 0.000000 26 H 9.600470 8.880963 2.454487 2.931779 1.626521 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353899 0.119342 0.138875 2 7 0 -1.612981 -0.261098 -0.498548 3 6 0 -0.198242 1.627996 -0.085273 4 6 0 0.841184 -0.651598 -0.436311 5 6 0 -2.656600 -0.832870 0.191001 6 8 0 -0.482376 2.346279 1.011462 7 8 0 0.099519 2.124377 -1.153025 8 6 0 2.171564 -0.293680 0.238916 9 6 0 -3.893547 -1.129697 -0.647504 10 8 0 -2.603976 -1.082246 1.386192 11 6 0 3.351683 -1.097300 -0.312121 12 7 0 4.586296 -0.741626 0.395606 13 1 0 -0.486445 -0.088825 1.201212 14 1 0 -1.703555 -0.083202 -1.489315 15 1 0 0.632125 -1.721881 -0.318383 16 1 0 0.906253 -0.445204 -1.512045 17 1 0 -0.419591 3.289293 0.756186 18 1 0 2.110259 -0.463791 1.321271 19 1 0 2.375208 0.778123 0.095770 20 1 0 -4.113844 -2.199692 -0.591420 21 1 0 -4.743852 -0.597281 -0.209895 22 1 0 -3.795652 -0.838855 -1.698025 23 1 0 3.403130 -0.957547 -1.408502 24 1 0 3.167325 -2.166245 -0.142131 25 1 0 5.366039 -1.281956 0.023824 26 1 0 4.811213 0.235693 0.209518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977535 0.4387033 0.3752433 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.3431408018 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.370344840 A.U. after 14 cycles Convg = 0.6519D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004897222 RMS 0.000622389 Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 5.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.05190 0.00010 0.00227 0.00232 0.00340 Eigenvalues --- 0.00516 0.00702 0.01504 0.02168 0.02543 Eigenvalues --- 0.02827 0.03424 0.03703 0.04041 0.04361 Eigenvalues --- 0.04444 0.04736 0.04774 0.04805 0.05336 Eigenvalues --- 0.05528 0.06905 0.07384 0.08026 0.08303 Eigenvalues --- 0.08378 0.09063 0.11460 0.12281 0.12564 Eigenvalues --- 0.12737 0.15875 0.15913 0.16004 0.16026 Eigenvalues --- 0.16033 0.16150 0.17963 0.19127 0.20886 Eigenvalues --- 0.21887 0.21998 0.23084 0.24820 0.24932 Eigenvalues --- 0.25220 0.26735 0.27379 0.28070 0.29176 Eigenvalues --- 0.33618 0.34229 0.34240 0.34362 0.34425 Eigenvalues --- 0.34505 0.34567 0.34635 0.34679 0.34879 Eigenvalues --- 0.36022 0.36443 0.39279 0.43698 0.44069 Eigenvalues --- 0.44665 0.59786 0.62825 0.66185 0.72733 Eigenvalues --- 0.93145 1.010011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.051899 Eigenvector: 1 R1 -0.03399 R2 -0.02264 R3 -0.06058 R4 -0.06654 R5 0.03496 R6 -0.02948 R7 0.10254 R8 -0.00679 R9 0.00854 R10 0.00414 R11 -0.02884 R12 0.01683 R13 -0.01798 R14 -0.02513 R15 0.02516 R16 0.00229 R17 0.02186 R18 -0.03297 R19 0.01873 R20 0.00767 R21 -0.04475 R22 0.00032 R23 -0.00409 R24 -0.00926 R25 -0.01353 A1 -0.33356 A2 0.11937 A3 -0.01239 A4 0.04591 A5 0.14508 A6 0.02097 A7 0.12964 A8 -0.07254 A9 -0.05725 A10 -0.05564 A11 -0.03789 A12 0.07784 A13 -0.10462 A14 0.03897 A15 0.02679 A16 0.07309 A17 -0.03780 A18 0.00974 A19 -0.03730 A20 0.05557 A21 -0.01872 A22 0.02837 A23 0.06170 A24 -0.02410 A25 -0.02161 A26 -0.01201 A27 -0.03656 A28 0.03102 A29 0.10871 A30 -0.09618 A31 -0.02040 A32 0.02593 A33 0.02108 A34 -0.03731 A35 0.01223 A36 0.00754 A37 -0.01802 A38 -0.00642 A39 -0.00026 A40 0.00342 A41 0.03798 A42 -0.01743 A43 0.01858 D1 0.06131 D2 0.03544 D3 0.15316 D4 0.12729 D5 0.06646 D6 0.04059 D7 -0.26006 D8 0.10211 D9 -0.30084 D10 0.06133 D11 -0.13907 D12 0.22311 D13 -0.21447 D14 -0.16184 D15 -0.11593 D16 0.09799 D17 0.15063 D18 0.19653 D19 -0.13716 D20 -0.08452 D21 -0.03862 D22 -0.18626 D23 -0.06709 D24 -0.15975 D25 -0.04058 D26 0.36446 D27 -0.00022 D28 0.04748 D29 0.03741 D30 0.02673 D31 0.01643 D32 0.00637 D33 -0.00431 D34 -0.01645 D35 -0.02652 D36 -0.03720 D37 0.06795 D38 0.10494 D39 -0.02535 D40 -0.05021 D41 -0.01323 D42 -0.14351 D43 0.00718 D44 0.00147 D45 0.00317 D46 0.00906 D47 0.00335 D48 0.00505 D49 0.01973 D50 0.01402 D51 0.01572 D52 -0.01625 D53 0.01750 D54 -0.00152 D55 0.03223 D56 -0.00126 D57 0.03249 Cosine: 0.275 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07945829 RMS(Int)= 0.01283696 Iteration 2 RMS(Cart)= 0.01920962 RMS(Int)= 0.00043140 Iteration 3 RMS(Cart)= 0.00051083 RMS(Int)= 0.00008486 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00008486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76206 -0.00134 0.00000 -0.00550 -0.00550 2.75657 R2 2.89721 -0.00115 0.00000 -0.00652 -0.00652 2.89068 R3 2.89900 0.00081 0.00000 0.00709 0.00709 2.90608 R4 2.06098 0.00061 0.00000 -0.00064 -0.00064 2.06034 R5 2.59900 -0.00167 0.00000 -0.00404 -0.00404 2.59497 R6 1.90991 0.00019 0.00000 -0.00005 -0.00005 1.90986 R7 2.53497 0.00490 0.00000 0.00959 0.00959 2.54456 R8 2.29518 -0.00105 0.00000 -0.00126 -0.00126 2.29392 R9 2.89933 0.00001 0.00000 0.00094 0.00094 2.90027 R10 2.07278 0.00000 0.00000 -0.00009 -0.00009 2.07269 R11 2.07357 0.00033 0.00000 0.00091 0.00091 2.07448 R12 2.87911 -0.00085 0.00000 -0.00128 -0.00128 2.87783 R13 2.30936 0.00077 0.00000 0.00178 0.00178 2.31115 R14 1.84998 -0.00170 0.00000 -0.00272 -0.00272 1.84727 R15 2.89204 0.00006 0.00000 0.00093 0.00093 2.89297 R16 2.07370 -0.00007 0.00000 -0.00066 -0.00066 2.07304 R17 2.07932 -0.00033 0.00000 0.00123 0.00123 2.08055 R18 2.06713 0.00020 0.00000 -0.00050 -0.00050 2.06662 R19 2.06835 -0.00013 0.00000 0.00046 0.00046 2.06881 R20 2.06816 0.00002 0.00000 0.00021 0.00021 2.06837 R21 2.77195 0.00016 0.00000 -0.00141 -0.00141 2.77054 R22 2.09089 -0.00005 0.00000 0.00011 0.00011 2.09100 R23 2.07485 -0.00002 0.00000 -0.00028 -0.00028 2.07457 R24 1.92546 -0.00003 0.00000 -0.00058 -0.00058 1.92488 R25 1.92749 -0.00002 0.00000 -0.00058 -0.00058 1.92691 A1 1.85441 0.00082 0.00000 -0.00524 -0.00535 1.84906 A2 1.95709 -0.00090 0.00000 -0.00503 -0.00512 1.95197 A3 1.84463 0.00033 0.00000 0.00835 0.00836 1.85299 A4 1.93971 0.00026 0.00000 -0.01102 -0.01108 1.92863 A5 1.92045 -0.00036 0.00000 0.01496 0.01497 1.93542 A6 1.94332 -0.00011 0.00000 -0.00087 -0.00082 1.94250 A7 2.14507 -0.00042 0.00000 0.00483 0.00434 2.14941 A8 2.04755 0.00008 0.00000 -0.01075 -0.01122 2.03633 A9 2.09055 0.00034 0.00000 0.00560 0.00510 2.09565 A10 1.96694 0.00062 0.00000 0.01053 0.01053 1.97747 A11 2.15987 0.00076 0.00000 -0.00946 -0.00946 2.15040 A12 2.15537 -0.00135 0.00000 -0.00114 -0.00114 2.15423 A13 1.97497 0.00102 0.00000 0.00049 0.00049 1.97545 A14 1.87714 -0.00033 0.00000 0.00150 0.00150 1.87863 A15 1.89573 -0.00038 0.00000 -0.00359 -0.00359 1.89213 A16 1.92366 -0.00045 0.00000 0.00253 0.00253 1.92618 A17 1.91363 0.00000 0.00000 0.00044 0.00044 1.91407 A18 1.87574 0.00010 0.00000 -0.00154 -0.00154 1.87420 A19 2.00548 0.00063 0.00000 0.00156 0.00154 2.00703 A20 2.14421 -0.00030 0.00000 0.00048 0.00046 2.14467 A21 2.13348 -0.00033 0.00000 -0.00208 -0.00210 2.13138 A22 1.86399 -0.00048 0.00000 -0.00095 -0.00095 1.86304 A23 1.96892 -0.00048 0.00000 0.00045 0.00045 1.96937 A24 1.92781 0.00016 0.00000 0.00079 0.00079 1.92860 A25 1.90759 0.00028 0.00000 0.00300 0.00300 1.91059 A26 1.89317 0.00014 0.00000 0.00114 0.00114 1.89430 A27 1.89857 0.00007 0.00000 -0.00275 -0.00275 1.89582 A28 1.86466 -0.00015 0.00000 -0.00289 -0.00289 1.86177 A29 1.90272 -0.00037 0.00000 0.00434 0.00433 1.90705 A30 1.89222 0.00027 0.00000 -0.00391 -0.00391 1.88831 A31 1.98656 0.00025 0.00000 0.00022 0.00021 1.98676 A32 1.87430 -0.00004 0.00000 0.00114 0.00115 1.87544 A33 1.90411 -0.00005 0.00000 0.00233 0.00232 1.90643 A34 1.90075 -0.00007 0.00000 -0.00410 -0.00411 1.89664 A35 1.92622 0.00001 0.00000 0.00058 0.00058 1.92680 A36 1.90320 -0.00003 0.00000 0.00004 0.00004 1.90324 A37 1.90287 0.00012 0.00000 -0.00085 -0.00085 1.90202 A38 1.99142 -0.00002 0.00000 0.00067 0.00067 1.99209 A39 1.87831 -0.00005 0.00000 0.00014 0.00014 1.87845 A40 1.85896 -0.00002 0.00000 -0.00071 -0.00071 1.85825 A41 1.91716 -0.00014 0.00000 0.00211 0.00211 1.91927 A42 1.90700 0.00020 0.00000 0.00368 0.00367 1.91067 A43 1.84710 -0.00001 0.00000 0.00310 0.00309 1.85019 D1 -2.10071 -0.00014 0.00000 0.01122 0.01111 -2.08960 D2 1.03450 -0.00008 0.00000 -0.04701 -0.04689 0.98761 D3 2.06009 -0.00046 0.00000 0.03122 0.03110 2.09118 D4 -1.08789 -0.00041 0.00000 -0.02701 -0.02691 -1.11480 D5 -0.06034 -0.00002 0.00000 0.02977 0.02966 -0.03069 D6 3.07487 0.00004 0.00000 -0.02846 -0.02835 3.04652 D7 1.80493 0.00088 0.00000 0.26116 0.26115 2.06608 D8 -1.28988 0.00039 0.00000 0.26282 0.26280 -1.02708 D9 -2.34481 0.00046 0.00000 0.24517 0.24521 -2.09960 D10 0.84356 -0.00003 0.00000 0.24683 0.24687 1.09043 D11 -0.18405 0.00023 0.00000 0.24698 0.24696 0.06291 D12 3.00432 -0.00026 0.00000 0.24864 0.24862 -3.03024 D13 -3.11841 0.00059 0.00000 -0.05429 -0.05426 3.11051 D14 -0.98960 0.00043 0.00000 -0.04973 -0.04970 -1.03930 D15 1.03551 0.00018 0.00000 -0.05260 -0.05258 0.98293 D16 1.09204 -0.00004 0.00000 -0.03685 -0.03686 1.05517 D17 -3.06233 -0.00019 0.00000 -0.03229 -0.03230 -3.09464 D18 -1.03723 -0.00044 0.00000 -0.03516 -0.03518 -1.07241 D19 -1.05564 0.00033 0.00000 -0.04762 -0.04762 -1.10326 D20 1.07318 0.00018 0.00000 -0.04306 -0.04306 1.03012 D21 3.09828 -0.00008 0.00000 -0.04593 -0.04594 3.05235 D22 3.12040 0.00039 0.00000 -0.04577 -0.04592 3.07448 D23 -0.01702 0.00010 0.00000 -0.03483 -0.03497 -0.05199 D24 -0.01466 0.00033 0.00000 0.01389 0.01403 -0.00062 D25 3.13110 0.00004 0.00000 0.02483 0.02498 -3.12710 D26 -3.07129 -0.00073 0.00000 -0.00070 -0.00070 -3.07199 D27 0.02366 -0.00018 0.00000 -0.00262 -0.00262 0.02104 D28 3.11172 -0.00011 0.00000 0.00791 0.00791 3.11963 D29 0.98973 -0.00007 0.00000 0.00556 0.00557 0.99530 D30 -1.05698 -0.00014 0.00000 0.00683 0.00683 -1.05015 D31 1.00916 -0.00005 0.00000 0.00385 0.00385 1.01301 D32 -1.11283 -0.00001 0.00000 0.00151 0.00150 -1.11132 D33 3.12365 -0.00008 0.00000 0.00277 0.00277 3.12642 D34 -1.05225 0.00010 0.00000 0.00395 0.00395 -1.04830 D35 3.10895 0.00014 0.00000 0.00160 0.00160 3.11055 D36 1.06224 0.00007 0.00000 0.00286 0.00286 1.06510 D37 2.12045 -0.00015 0.00000 0.01522 0.01522 2.13568 D38 -2.12747 -0.00025 0.00000 0.01679 0.01678 -2.11069 D39 -0.00949 0.00002 0.00000 0.00888 0.00888 -0.00061 D40 -1.02528 0.00014 0.00000 0.00437 0.00437 -1.02090 D41 1.00998 0.00004 0.00000 0.00593 0.00593 1.01591 D42 3.12797 0.00031 0.00000 -0.00198 -0.00197 3.12599 D43 -3.11304 0.00000 0.00000 0.00609 0.00609 -3.10694 D44 0.96965 0.00004 0.00000 0.00480 0.00480 0.97445 D45 -1.05348 0.00002 0.00000 0.00610 0.00610 -1.04739 D46 -0.97156 -0.00002 0.00000 0.00821 0.00821 -0.96335 D47 3.11112 0.00002 0.00000 0.00692 0.00692 3.11804 D48 1.08799 -0.00000 0.00000 0.00821 0.00821 1.09620 D49 1.05054 -0.00009 0.00000 0.00392 0.00393 1.05447 D50 -1.14996 -0.00005 0.00000 0.00264 0.00264 -1.14733 D51 3.11009 -0.00007 0.00000 0.00393 0.00393 3.11402 D52 3.13995 -0.00012 0.00000 -0.02608 -0.02609 3.11386 D53 -1.12423 -0.00010 0.00000 -0.01907 -0.01907 -1.14330 D54 -0.99325 -0.00017 0.00000 -0.02508 -0.02509 -1.01834 D55 1.02575 -0.00014 0.00000 -0.01807 -0.01807 1.00768 D56 1.06538 -0.00025 0.00000 -0.02548 -0.02548 1.03990 D57 3.08438 -0.00022 0.00000 -0.01846 -0.01846 3.06592 Item Value Threshold Converged? Maximum Force 0.004897 0.002500 NO RMS Force 0.000622 0.001667 YES Maximum Displacement 0.422518 0.010000 NO RMS Displacement 0.092334 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458711 0.000000 3 C 1.529684 2.386132 0.000000 4 C 1.537834 2.482298 2.520460 0.000000 5 C 2.490855 1.373198 3.475362 3.567846 0.000000 6 O 2.404696 3.348422 1.346525 3.488056 4.110005 7 O 2.418152 2.874032 1.213890 3.037166 4.097441 8 C 2.564927 3.853592 3.036561 1.534757 4.883680 9 C 3.831588 2.443774 4.611973 4.780481 1.522882 10 O 2.842115 2.281429 3.911549 3.935578 1.223007 11 C 3.931115 5.036255 4.452615 2.553984 6.064084 12 N 5.025517 6.280320 5.325602 3.838049 7.280991 13 H 1.090287 2.049953 2.172126 2.184405 2.515583 14 H 2.114910 1.010654 2.637594 2.809008 2.073147 15 H 2.142450 2.704262 3.453398 1.096819 3.479696 16 H 2.153231 2.691706 2.751179 1.097767 3.942603 17 H 3.234389 4.044617 1.878067 4.229677 4.848681 18 H 2.801005 4.165043 3.381957 2.176733 4.965662 19 H 2.811016 4.147561 2.679755 2.166561 5.290841 20 H 4.492616 3.171972 5.482993 5.237258 2.148064 21 H 4.439572 3.152615 5.006568 5.589800 2.135108 22 H 4.013138 2.556977 4.611223 4.822621 2.205499 23 H 4.207744 5.131705 4.603942 2.760667 6.277796 24 H 4.212062 5.167525 5.046628 2.788996 6.028190 25 H 5.894841 7.071429 6.251628 4.592897 8.069493 26 H 5.183119 6.482843 5.184211 4.130546 7.577434 6 7 8 9 10 6 O 0.000000 7 O 2.255564 0.000000 8 C 3.599302 3.599780 0.000000 9 C 5.329167 4.947106 6.210281 0.000000 10 O 4.216263 4.786570 5.021304 2.407370 0.000000 11 C 5.091375 4.795136 1.530892 7.288398 6.242318 12 N 5.683842 5.701204 2.461219 8.589259 7.329154 13 H 2.461803 3.286166 2.858722 4.020137 2.359248 14 H 3.796371 2.672233 4.227359 2.573252 3.175862 15 H 4.352290 4.026844 2.174844 4.638474 3.735377 16 H 3.948671 2.804544 2.166722 4.900158 4.580287 17 H 0.977533 2.298258 4.259321 5.926453 5.051270 18 H 3.591875 4.210117 1.097005 6.408250 4.832480 19 H 3.124312 3.074057 1.100978 6.585788 5.506899 20 H 6.214888 5.869095 6.683158 1.093610 2.728010 21 H 5.514463 5.363003 6.939150 1.094767 2.710036 22 H 5.508249 4.673533 6.305354 1.094534 3.315046 23 H 5.443064 4.670226 2.161862 7.349789 6.655067 24 H 5.715157 5.490645 2.154512 7.218882 6.124662 25 H 6.678302 6.549694 3.351509 9.324942 8.144261 26 H 5.469962 5.434793 2.704259 8.876814 7.691034 11 12 13 14 15 11 C 0.000000 12 N 1.466105 0.000000 13 H 4.267497 5.204362 0.000000 14 H 5.273729 6.576452 2.950532 0.000000 15 H 2.795526 4.138203 2.483332 3.125195 0.000000 16 H 2.800962 4.157445 3.070082 2.602326 1.768494 17 H 5.675204 6.172731 3.421914 4.318336 5.174402 18 H 2.148207 2.655855 2.657701 4.750198 2.543370 19 H 2.152264 2.699975 3.220541 4.410361 3.079457 20 H 7.631049 8.962793 4.587199 3.347861 4.869372 21 H 8.127355 9.365661 4.503183 3.328646 5.539314 22 H 7.303928 8.654400 4.468174 2.239805 4.787427 23 H 1.106510 2.168096 4.780516 5.154695 3.083295 24 H 1.097815 2.080738 4.425337 5.474243 2.581684 25 H 2.051067 1.018604 6.108397 7.312103 4.765876 26 H 2.045961 1.019677 5.444337 6.709349 4.656469 16 17 18 19 20 16 H 0.000000 17 H 4.518019 0.000000 18 H 3.079708 4.350551 0.000000 19 H 2.502949 3.581168 1.763111 0.000000 20 H 5.392440 6.883717 6.837258 7.200885 0.000000 21 H 5.763391 6.029980 7.056936 7.224087 1.764295 22 H 4.694173 5.995210 6.680119 6.596693 1.783954 23 H 2.553102 5.925673 3.061340 2.513828 7.713129 24 H 3.148607 6.408960 2.485000 3.057287 7.406632 25 H 4.796890 7.153829 3.591987 3.638240 9.633400 26 H 4.332876 5.809840 3.013652 2.511387 9.356682 21 22 23 24 25 21 H 0.000000 22 H 1.778666 0.000000 23 H 8.235935 7.201886 0.000000 24 H 8.113200 7.309154 1.765882 0.000000 25 H 10.154882 9.353120 2.461338 2.367240 0.000000 26 H 9.601192 8.878343 2.451200 2.932214 1.627928 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363021 0.095519 0.166874 2 7 0 -1.618879 -0.273924 -0.476687 3 6 0 -0.184967 1.593276 -0.087990 4 6 0 0.826680 -0.693359 -0.405153 5 6 0 -2.686555 -0.801093 0.207295 6 8 0 -0.152818 2.325633 1.041501 7 8 0 -0.131921 2.076728 -1.200190 8 6 0 2.171064 -0.297414 0.220419 9 6 0 -3.936284 -1.034048 -0.631203 10 8 0 -2.650112 -1.052118 1.403709 11 6 0 3.345610 -1.108760 -0.332564 12 7 0 4.592905 -0.721123 0.333362 13 1 0 -0.496399 -0.104756 1.230278 14 1 0 -1.699838 -0.071097 -1.463464 15 1 0 0.628430 -1.759491 -0.240623 16 1 0 0.861592 -0.529868 -1.490116 17 1 0 -0.101986 3.262791 0.768147 18 1 0 2.140666 -0.425674 1.309476 19 1 0 2.362476 0.770542 0.033378 20 1 0 -4.218395 -2.089041 -0.572986 21 1 0 -4.753919 -0.450956 -0.195322 22 1 0 -3.823570 -0.748462 -1.681793 23 1 0 3.369479 -1.004924 -1.433933 24 1 0 3.174136 -2.172836 -0.123909 25 1 0 5.365314 -1.282953 -0.020593 26 1 0 4.817479 0.245393 0.098512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254349 0.4349737 0.3759353 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.6745771828 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.370685348 A.U. after 14 cycles Convg = 0.8792D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002095109 RMS 0.000582759 Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.62D-01 RLast= 6.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.09716 0.00096 0.00214 0.00233 0.00334 Eigenvalues --- 0.00395 0.00537 0.01503 0.02217 0.02531 Eigenvalues --- 0.02750 0.03416 0.03674 0.04017 0.04316 Eigenvalues --- 0.04368 0.04731 0.04777 0.04817 0.05322 Eigenvalues --- 0.05526 0.06656 0.06983 0.08014 0.08287 Eigenvalues --- 0.08371 0.09056 0.11207 0.12065 0.12507 Eigenvalues --- 0.12738 0.13961 0.15906 0.16006 0.16026 Eigenvalues --- 0.16030 0.16129 0.16925 0.18489 0.20234 Eigenvalues --- 0.21496 0.21891 0.22229 0.23227 0.25073 Eigenvalues --- 0.25108 0.26023 0.27080 0.27798 0.28109 Eigenvalues --- 0.31540 0.33655 0.34240 0.34260 0.34421 Eigenvalues --- 0.34508 0.34528 0.34597 0.34644 0.34695 Eigenvalues --- 0.34982 0.36065 0.38828 0.40942 0.43965 Eigenvalues --- 0.44116 0.50035 0.62722 0.63360 0.72540 Eigenvalues --- 0.92946 1.009491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.097163 Eigenvector: 1 R1 -0.14145 R2 -0.11978 R3 0.04127 R4 -0.02603 R5 -0.05433 R6 -0.02124 R7 0.35684 R8 -0.05013 R9 0.01162 R10 0.00412 R11 -0.00638 R12 -0.04429 R13 0.02171 R14 -0.10254 R15 0.03891 R16 -0.00531 R17 -0.00570 R18 -0.02452 R19 0.01324 R20 0.01178 R21 -0.04727 R22 -0.00056 R23 -0.00737 R24 -0.01562 R25 -0.02195 A1 -0.23332 A2 0.03755 A3 0.00355 A4 0.04218 A5 0.14054 A6 0.00000 A7 0.09965 A8 -0.07681 A9 -0.02473 A10 -0.06533 A11 0.08978 A12 -0.03968 A13 0.00806 A14 -0.00091 A15 -0.01466 A16 0.03676 A17 -0.04271 A18 0.01399 A19 0.02021 A20 0.03949 A21 -0.06137 A22 -0.04978 A23 0.01752 A24 -0.01516 A25 0.01766 A26 0.00005 A27 -0.03901 A28 0.01848 A29 0.10993 A30 -0.10270 A31 0.00211 A32 0.02920 A33 0.02522 A34 -0.06431 A35 0.02002 A36 0.00361 A37 0.00367 A38 -0.01358 A39 -0.01284 A40 -0.00133 A41 0.03472 A42 0.01142 A43 0.03237 D1 0.05609 D2 0.02079 D3 0.13112 D4 0.09581 D5 0.10679 D6 0.07148 D7 -0.23110 D8 0.11173 D9 -0.30479 D10 0.03804 D11 -0.17541 D12 0.16742 D13 -0.15046 D14 -0.09939 D15 -0.09101 D16 0.08994 D17 0.14101 D18 0.14939 D19 -0.12111 D20 -0.07004 D21 -0.06166 D22 -0.22844 D23 -0.10472 D24 -0.19036 D25 -0.06665 D26 0.30704 D27 -0.03253 D28 0.04071 D29 0.03939 D30 0.01516 D31 0.00994 D32 0.00862 D33 -0.01561 D34 -0.00325 D35 -0.00457 D36 -0.02880 D37 0.07239 D38 0.10977 D39 -0.04364 D40 -0.04932 D41 -0.01194 D42 -0.16535 D43 0.01460 D44 0.01535 D45 0.01294 D46 0.00705 D47 0.00780 D48 0.00539 D49 0.00812 D50 0.00887 D51 0.00645 D52 -0.08668 D53 -0.02114 D54 -0.07633 D55 -0.01080 D56 -0.09477 D57 -0.02924 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70584 0.29416 Cosine: 0.953 > 0.500 Length: 0.975 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.08216428 RMS(Int)= 0.00658657 Iteration 2 RMS(Cart)= 0.00656882 RMS(Int)= 0.00032025 Iteration 3 RMS(Cart)= 0.00009367 RMS(Int)= 0.00030695 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030695 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75657 -0.00024 0.00162 -0.02590 -0.02429 2.73228 R2 2.89068 -0.00002 0.00192 -0.02629 -0.02437 2.86631 R3 2.90608 0.00079 -0.00209 0.03982 0.03773 2.94382 R4 2.06034 0.00050 0.00019 0.01717 0.01736 2.07770 R5 2.59497 -0.00117 0.00119 -0.02458 -0.02339 2.57158 R6 1.90986 0.00024 0.00001 0.00371 0.00373 1.91359 R7 2.54456 0.00066 -0.00282 0.05687 0.05405 2.59861 R8 2.29392 -0.00039 0.00037 -0.01007 -0.00970 2.28422 R9 2.90027 -0.00012 -0.00028 0.00213 0.00186 2.90213 R10 2.07269 -0.00006 0.00003 -0.00011 -0.00008 2.07261 R11 2.07448 0.00025 -0.00027 0.00925 0.00898 2.08346 R12 2.87783 -0.00052 0.00038 -0.01546 -0.01508 2.86275 R13 2.31115 0.00058 -0.00052 0.01120 0.01067 2.32182 R14 1.84727 -0.00034 0.00080 -0.01646 -0.01566 1.83161 R15 2.89297 -0.00007 -0.00027 0.00152 0.00125 2.89421 R16 2.07304 -0.00003 0.00019 -0.00277 -0.00257 2.07047 R17 2.08055 -0.00046 -0.00036 -0.00704 -0.00740 2.07315 R18 2.06662 0.00027 0.00015 0.00447 0.00462 2.07125 R19 2.06881 -0.00018 -0.00013 -0.00232 -0.00245 2.06635 R20 2.06837 -0.00004 -0.00006 0.00029 0.00023 2.06860 R21 2.77054 0.00023 0.00041 0.00217 0.00259 2.77312 R22 2.09100 -0.00002 -0.00003 0.00037 0.00033 2.09133 R23 2.07457 0.00004 0.00008 -0.00083 -0.00075 2.07382 R24 1.92488 0.00004 0.00017 -0.00124 -0.00107 1.92382 R25 1.92691 0.00005 0.00017 -0.00139 -0.00122 1.92569 A1 1.84906 0.00210 0.00157 0.08405 0.08565 1.93471 A2 1.95197 -0.00120 0.00150 -0.02913 -0.02768 1.92429 A3 1.85299 0.00011 -0.00246 0.00710 0.00377 1.85676 A4 1.92863 0.00003 0.00326 -0.02138 -0.01809 1.91055 A5 1.93542 -0.00097 -0.00441 -0.00909 -0.01487 1.92055 A6 1.94250 -0.00000 0.00024 -0.02566 -0.02604 1.91646 A7 2.14941 -0.00116 -0.00128 -0.01268 -0.01382 2.13560 A8 2.03633 0.00081 0.00330 -0.00860 -0.00516 2.03117 A9 2.09565 0.00036 -0.00150 0.02033 0.01898 2.11463 A10 1.97747 -0.00043 -0.00310 0.01233 0.00832 1.98579 A11 2.15040 0.00149 0.00278 0.02870 0.03055 2.18095 A12 2.15423 -0.00098 0.00033 -0.03760 -0.03815 2.11608 A13 1.97545 0.00161 -0.00014 0.03489 0.03463 2.01009 A14 1.87863 -0.00057 -0.00044 -0.01224 -0.01259 1.86605 A15 1.89213 -0.00055 0.00106 -0.00850 -0.00791 1.88423 A16 1.92618 -0.00073 -0.00074 -0.01374 -0.01433 1.91186 A17 1.91407 -0.00002 -0.00013 0.00858 0.00827 1.92234 A18 1.87420 0.00017 0.00045 -0.01155 -0.01119 1.86301 A19 2.00703 0.00042 -0.00045 0.01924 0.01873 2.02576 A20 2.14467 -0.00043 -0.00014 -0.00852 -0.00871 2.13596 A21 2.13138 0.00002 0.00062 -0.01103 -0.01047 2.12092 A22 1.86304 -0.00057 0.00028 -0.02389 -0.02361 1.83943 A23 1.96937 -0.00069 -0.00013 -0.01390 -0.01401 1.95536 A24 1.92860 0.00025 -0.00023 0.00208 0.00182 1.93042 A25 1.91059 0.00025 -0.00088 0.01854 0.01766 1.92825 A26 1.89430 0.00013 -0.00033 0.00380 0.00345 1.89775 A27 1.89582 0.00032 0.00081 -0.00025 0.00062 1.89644 A28 1.86177 -0.00023 0.00085 -0.01029 -0.00947 1.85230 A29 1.90705 -0.00055 -0.00127 -0.00221 -0.00349 1.90356 A30 1.88831 0.00045 0.00115 0.00176 0.00291 1.89121 A31 1.98676 0.00015 -0.00006 0.00763 0.00757 1.99433 A32 1.87544 -0.00013 -0.00034 -0.00015 -0.00049 1.87496 A33 1.90643 -0.00009 -0.00068 0.00396 0.00328 1.90971 A34 1.89664 0.00016 0.00121 -0.01147 -0.01025 1.88638 A35 1.92680 -0.00002 -0.00017 0.00147 0.00129 1.92808 A36 1.90324 -0.00006 -0.00001 -0.00266 -0.00267 1.90057 A37 1.90202 0.00021 0.00025 0.00825 0.00850 1.91052 A38 1.99209 -0.00001 -0.00020 -0.00087 -0.00107 1.99102 A39 1.87845 -0.00009 -0.00004 -0.00181 -0.00187 1.87659 A40 1.85825 -0.00002 0.00021 -0.00398 -0.00377 1.85448 A41 1.91927 -0.00026 -0.00062 0.00156 0.00085 1.92012 A42 1.91067 0.00008 -0.00108 0.02008 0.01891 1.92958 A43 1.85019 -0.00005 -0.00091 0.01297 0.01189 1.86208 D1 -2.08960 -0.00013 -0.00327 0.02240 0.01868 -2.07092 D2 0.98761 -0.00014 0.01379 0.00612 0.01940 1.00701 D3 2.09118 -0.00081 -0.00915 0.01175 0.00268 2.09386 D4 -1.11480 -0.00083 0.00792 -0.00453 0.00340 -1.11140 D5 -0.03069 -0.00018 -0.00872 0.05572 0.04746 0.01678 D6 3.04652 -0.00019 0.00834 0.03943 0.04818 3.09470 D7 2.06608 0.00145 -0.07682 0.18886 0.11236 2.17843 D8 -1.02708 -0.00036 -0.07731 0.11321 0.03540 -0.99169 D9 -2.09960 0.00130 -0.07213 0.19310 0.12132 -1.97828 D10 1.09043 -0.00051 -0.07262 0.11745 0.04436 1.13479 D11 0.06291 0.00064 -0.07265 0.13855 0.06648 0.12939 D12 -3.03024 -0.00117 -0.07313 0.06290 -0.01048 -3.04073 D13 3.11051 0.00135 0.01596 0.03420 0.04992 -3.12275 D14 -1.03930 0.00108 0.01462 0.03070 0.04501 -0.99429 D15 0.98293 0.00070 0.01547 0.00636 0.02163 1.00456 D16 1.05517 -0.00052 0.01084 -0.03850 -0.02746 1.02771 D17 -3.09464 -0.00080 0.00950 -0.04199 -0.03237 -3.12700 D18 -1.07241 -0.00117 0.01035 -0.06634 -0.05575 -1.12816 D19 -1.10326 0.00070 0.01401 0.00673 0.02081 -1.08244 D20 1.03012 0.00042 0.01267 0.00323 0.01591 1.04603 D21 3.05235 0.00005 0.01351 -0.02111 -0.00748 3.04487 D22 3.07448 0.00081 0.01351 -0.05757 -0.04403 3.03046 D23 -0.05199 0.00011 0.01029 -0.03433 -0.02400 -0.07599 D24 -0.00062 0.00082 -0.00413 -0.03968 -0.04385 -0.04448 D25 -3.12710 0.00011 -0.00735 -0.01644 -0.02383 3.13226 D26 -3.07199 -0.00182 0.00021 -0.10769 -0.10617 3.10502 D27 0.02104 0.00007 0.00077 -0.02973 -0.03027 -0.00923 D28 3.11963 -0.00030 -0.00233 0.04163 0.03919 -3.12437 D29 0.99530 -0.00016 -0.00164 0.04494 0.04317 1.03847 D30 -1.05015 -0.00018 -0.00201 0.04511 0.04293 -1.00722 D31 1.01301 -0.00015 -0.00113 0.04331 0.04221 1.05523 D32 -1.11132 -0.00002 -0.00044 0.04662 0.04620 -1.06513 D33 3.12642 -0.00004 -0.00081 0.04679 0.04596 -3.11081 D34 -1.04830 0.00008 -0.00116 0.06051 0.05949 -0.98881 D35 3.11055 0.00022 -0.00047 0.06382 0.06348 -3.10916 D36 1.06510 0.00020 -0.00084 0.06399 0.06324 1.12834 D37 2.13568 -0.00037 -0.00448 0.00994 0.00546 2.14114 D38 -2.11069 -0.00058 -0.00494 0.00953 0.00459 -2.10610 D39 -0.00061 0.00005 -0.00261 0.00115 -0.00146 -0.00207 D40 -1.02090 0.00032 -0.00129 -0.01309 -0.01437 -1.03527 D41 1.01591 0.00012 -0.00174 -0.01349 -0.01523 1.00068 D42 3.12599 0.00074 0.00058 -0.02187 -0.02129 3.10471 D43 -3.10694 -0.00001 -0.00179 0.01607 0.01428 -3.09267 D44 0.97445 0.00005 -0.00141 0.01805 0.01664 0.99109 D45 -1.04739 -0.00001 -0.00179 0.01971 0.01793 -1.02945 D46 -0.96335 -0.00007 -0.00241 0.01213 0.00971 -0.95364 D47 3.11804 -0.00001 -0.00204 0.01411 0.01207 3.13011 D48 1.09620 -0.00006 -0.00241 0.01577 0.01337 1.10957 D49 1.05447 -0.00010 -0.00115 0.00185 0.00068 1.05515 D50 -1.14733 -0.00004 -0.00078 0.00383 0.00304 -1.14428 D51 3.11402 -0.00009 -0.00116 0.00550 0.00434 3.11836 D52 3.11386 0.00006 0.00767 -0.23585 -0.22822 2.88564 D53 -1.14330 -0.00010 0.00561 -0.20769 -0.20204 -1.34534 D54 -1.01834 -0.00003 0.00738 -0.23886 -0.23153 -1.24987 D55 1.00768 -0.00020 0.00531 -0.21071 -0.20535 0.80234 D56 1.03990 -0.00012 0.00750 -0.24557 -0.23812 0.80178 D57 3.06592 -0.00029 0.00543 -0.21742 -0.21193 2.85399 Item Value Threshold Converged? Maximum Force 0.002095 0.002500 YES RMS Force 0.000583 0.001667 YES Maximum Displacement 0.389507 0.010000 NO RMS Displacement 0.083221 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445860 0.000000 3 C 1.516786 2.439736 0.000000 4 C 1.557801 2.465094 2.510424 0.000000 5 C 2.459390 1.360821 3.501358 3.535358 0.000000 6 O 2.423535 3.469491 1.375125 3.451915 4.220796 7 O 2.421326 2.960112 1.208756 3.058521 4.158059 8 C 2.611548 3.859281 3.049843 1.535740 4.862492 9 C 3.806451 2.441011 4.660803 4.764649 1.514900 10 O 2.800065 2.269866 3.897731 3.892104 1.228655 11 C 3.961637 5.007331 4.448094 2.543407 6.017713 12 N 5.074937 6.273842 5.350040 3.833461 7.248838 13 H 1.099473 2.048458 2.156943 2.190031 2.486243 14 H 2.101637 1.012626 2.718470 2.777138 2.074429 15 H 2.150342 2.653608 3.438458 1.096776 3.414989 16 H 2.168269 2.676793 2.763270 1.102519 3.916945 17 H 3.229174 4.175626 1.880933 4.148294 4.991989 18 H 2.871952 4.185262 3.426328 2.177898 4.953386 19 H 2.857135 4.186067 2.705797 2.177392 5.294533 20 H 4.473507 3.168638 5.527366 5.221967 2.140337 21 H 4.398760 3.147034 5.043111 5.564343 2.129334 22 H 4.014008 2.572586 4.696478 4.838410 2.203694 23 H 4.215614 5.091113 4.569105 2.751615 6.227911 24 H 4.244061 5.116671 5.042903 2.774307 5.965693 25 H 5.919663 7.032254 6.289773 4.571312 7.980539 26 H 5.350214 6.593491 5.340985 4.214749 7.668665 6 7 8 9 10 6 O 0.000000 7 O 2.253063 0.000000 8 C 3.536774 3.624741 0.000000 9 C 5.469541 5.050296 6.201367 0.000000 10 O 4.268849 4.801664 4.977229 2.398050 0.000000 11 C 5.020598 4.796487 1.531551 7.246643 6.192377 12 N 5.623575 5.724576 2.463979 8.560215 7.283679 13 H 2.462756 3.282158 2.885681 3.987179 2.303530 14 H 3.948015 2.807088 4.224101 2.598367 3.176698 15 H 4.317184 4.050463 2.165228 4.584393 3.671457 16 H 3.945129 2.857044 2.177183 4.897584 4.548712 17 H 0.969244 2.261499 4.128848 6.123185 5.135742 18 H 3.562368 4.255152 1.095644 6.397216 4.793552 19 H 3.038968 3.114481 1.097062 6.614895 5.468832 20 H 6.334808 5.975759 6.661162 1.096056 2.718339 21 H 5.659468 5.446742 6.925268 1.093468 2.694226 22 H 5.684315 4.822180 6.334001 1.094657 3.313450 23 H 5.347784 4.642343 2.160591 7.312674 6.605582 24 H 5.666503 5.490019 2.161047 7.145749 6.077597 25 H 6.624242 6.622313 3.340519 9.243718 8.023822 26 H 5.557085 5.564347 2.816207 8.967735 7.774196 11 12 13 14 15 11 C 0.000000 12 N 1.467474 0.000000 13 H 4.297290 5.247710 0.000000 14 H 5.216204 6.549245 2.951843 0.000000 15 H 2.788058 4.122402 2.478626 3.053604 0.000000 16 H 2.769708 4.143859 3.079588 2.565003 1.764978 17 H 5.521959 6.023161 3.411667 4.489325 5.102498 18 H 2.150332 2.656990 2.712602 4.762070 2.515737 19 H 2.150408 2.701999 3.231880 4.460450 3.078292 20 H 7.577960 8.910748 4.551743 3.365428 4.815308 21 H 8.084896 9.339913 4.454538 3.360005 5.478111 22 H 7.290543 8.659646 4.463300 2.284778 4.761708 23 H 1.106685 2.168716 4.791936 5.081332 3.098686 24 H 1.097418 2.080249 4.470377 5.378133 2.568074 25 H 2.052442 1.018040 6.100300 7.268643 4.699870 26 H 2.059633 1.019030 5.618022 6.791043 4.714941 16 17 18 19 20 16 H 0.000000 17 H 4.467665 0.000000 18 H 3.088626 4.261926 0.000000 19 H 2.550134 3.417559 1.752658 0.000000 20 H 5.393670 7.055665 6.800973 7.216108 0.000000 21 H 5.753320 6.250973 7.045911 7.245018 1.764905 22 H 4.721933 6.227811 6.706310 6.674143 1.788124 23 H 2.516812 5.741185 3.061266 2.509552 7.678015 24 H 3.090018 6.284469 2.500033 3.058722 7.319535 25 H 4.797912 7.031495 3.525644 3.676666 9.513118 26 H 4.386380 5.796215 3.154139 2.646924 9.417776 21 22 23 24 25 21 H 0.000000 22 H 1.771148 0.000000 23 H 8.192875 7.190582 0.000000 24 H 8.044516 7.252796 1.763215 0.000000 25 H 10.077898 9.324096 2.543077 2.285694 0.000000 26 H 9.706372 8.995546 2.403110 2.927026 1.634222 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419001 0.147664 0.141409 2 7 0 -1.636760 -0.294394 -0.500586 3 6 0 -0.182744 1.625012 -0.108120 4 6 0 0.797072 -0.669268 -0.388246 5 6 0 -2.686377 -0.803196 0.200313 6 8 0 -0.025223 2.363201 1.041329 7 8 0 -0.102997 2.139072 -1.199209 8 6 0 2.150629 -0.307657 0.240734 9 6 0 -3.945121 -1.082491 -0.594975 10 8 0 -2.637802 -0.992256 1.413362 11 6 0 3.297115 -1.135179 -0.347847 12 7 0 4.561427 -0.810212 0.322519 13 1 0 -0.551194 -0.036290 1.217294 14 1 0 -1.694255 -0.153553 -1.501720 15 1 0 0.576596 -1.727259 -0.201263 16 1 0 0.841002 -0.542582 -1.482581 17 1 0 0.149758 3.268808 0.743518 18 1 0 2.125559 -0.462409 1.325105 19 1 0 2.372109 0.756153 0.089738 20 1 0 -4.212819 -2.139346 -0.482126 21 1 0 -4.760085 -0.490934 -0.168867 22 1 0 -3.868359 -0.838147 -1.659248 23 1 0 3.317417 -0.990115 -1.444796 24 1 0 3.100320 -2.202101 -0.182700 25 1 0 5.261610 -1.517245 0.107457 26 1 0 4.928417 0.077816 -0.016811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876098 0.4385240 0.3754525 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 726.5590597641 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.369020419 A.U. after 13 cycles Convg = 0.4725D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016046605 RMS 0.002556815 Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.33D+00 RLast= 6.38D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.09548 0.00100 0.00228 0.00233 0.00354 Eigenvalues --- 0.00516 0.00656 0.01505 0.02222 0.02602 Eigenvalues --- 0.03151 0.03457 0.03647 0.03970 0.04264 Eigenvalues --- 0.04356 0.04717 0.04742 0.04955 0.05498 Eigenvalues --- 0.05641 0.06725 0.06859 0.08007 0.08197 Eigenvalues --- 0.08710 0.09084 0.11925 0.12272 0.12740 Eigenvalues --- 0.12979 0.15858 0.15947 0.16011 0.16030 Eigenvalues --- 0.16090 0.16361 0.17183 0.19644 0.20788 Eigenvalues --- 0.21649 0.21905 0.22809 0.23361 0.25020 Eigenvalues --- 0.25123 0.26618 0.27358 0.28100 0.29014 Eigenvalues --- 0.31952 0.34065 0.34240 0.34268 0.34422 Eigenvalues --- 0.34513 0.34576 0.34612 0.34643 0.34695 Eigenvalues --- 0.34987 0.36110 0.39069 0.41964 0.44013 Eigenvalues --- 0.44188 0.51527 0.62760 0.64329 0.72545 Eigenvalues --- 0.93269 1.010641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.095478 Eigenvector: 1 R1 -0.13444 R2 -0.11484 R3 0.03156 R4 -0.03260 R5 -0.04643 R6 -0.02252 R7 0.34067 R8 -0.04667 R9 0.00975 R10 0.00410 R11 -0.00925 R12 -0.04035 R13 0.01809 R14 -0.09680 R15 0.03906 R16 -0.00455 R17 -0.00356 R18 -0.02597 R19 0.01394 R20 0.01179 R21 -0.04810 R22 -0.00090 R23 -0.00723 R24 -0.01562 R25 -0.02202 A1 -0.24772 A2 0.04849 A3 0.00256 A4 0.05047 A5 0.14368 A6 0.00289 A7 0.10315 A8 -0.07400 A9 -0.03109 A10 -0.06452 A11 0.09293 A12 -0.01957 A13 0.00320 A14 -0.00068 A15 -0.01303 A16 0.03970 A17 -0.04244 A18 0.01516 A19 0.01432 A20 0.04195 A21 -0.06000 A22 -0.04785 A23 0.02020 A24 -0.01582 A25 0.01508 A26 -0.00152 A27 -0.03878 A28 0.02011 A29 0.11143 A30 -0.10437 A31 0.00015 A32 0.02889 A33 0.02425 A34 -0.06162 A35 0.02105 A36 0.00388 A37 0.00258 A38 -0.01466 A39 -0.01265 A40 -0.00088 A41 0.03436 A42 0.00757 A43 0.03064 D1 0.06334 D2 0.02732 D3 0.13182 D4 0.09581 D5 0.10064 D6 0.06463 D7 -0.23881 D8 0.11358 D9 -0.30599 D10 0.04641 D11 -0.18008 D12 0.17232 D13 -0.15470 D14 -0.10220 D15 -0.09128 D16 0.08981 D17 0.14231 D18 0.15323 D19 -0.12121 D20 -0.06870 D21 -0.05778 D22 -0.22552 D23 -0.10506 D24 -0.18662 D25 -0.06616 D26 0.31186 D27 -0.02802 D28 0.04163 D29 0.04082 D30 0.01648 D31 0.01034 D32 0.00953 D33 -0.01481 D34 -0.00677 D35 -0.00759 D36 -0.03193 D37 0.07046 D38 0.10779 D39 -0.04581 D40 -0.04666 D41 -0.00933 D42 -0.16293 D43 0.01380 D44 0.01509 D45 0.01255 D46 0.00607 D47 0.00736 D48 0.00482 D49 0.00838 D50 0.00966 D51 0.00713 D52 -0.08372 D53 -0.02041 D54 -0.07304 D55 -0.00974 D56 -0.09123 D57 -0.02793 Cosine: 0.669 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03242891 RMS(Int)= 0.00084133 Iteration 2 RMS(Cart)= 0.00104697 RMS(Int)= 0.00007421 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73228 0.00489 0.00000 0.02723 0.02723 2.75951 R2 2.86631 0.00162 0.00000 0.02387 0.02387 2.89018 R3 2.94382 -0.00557 0.00000 -0.02923 -0.02923 2.91459 R4 2.07770 -0.00543 0.00000 -0.01313 -0.01313 2.06457 R5 2.57158 0.00949 0.00000 0.02097 0.02097 2.59255 R6 1.91359 -0.00128 0.00000 -0.00163 -0.00163 1.91195 R7 2.59861 -0.01605 0.00000 -0.06320 -0.06320 2.53541 R8 2.28422 0.00579 0.00000 0.01089 0.01089 2.29510 R9 2.90213 -0.00159 0.00000 -0.00374 -0.00374 2.89839 R10 2.07261 0.00002 0.00000 -0.00038 -0.00038 2.07222 R11 2.08346 -0.00223 0.00000 -0.00654 -0.00654 2.07692 R12 2.86275 0.00270 0.00000 0.01343 0.01343 2.87618 R13 2.32182 -0.00482 0.00000 -0.00937 -0.00937 2.31245 R14 1.83161 0.00670 0.00000 0.01928 0.01928 1.85088 R15 2.89421 0.00029 0.00000 -0.00284 -0.00284 2.89137 R16 2.07047 0.00056 0.00000 0.00219 0.00219 2.07266 R17 2.07315 0.00163 0.00000 0.00591 0.00591 2.07905 R18 2.07125 -0.00124 0.00000 -0.00189 -0.00189 2.06936 R19 2.06635 0.00058 0.00000 0.00089 0.00089 2.06725 R20 2.06860 0.00019 0.00000 -0.00094 -0.00094 2.06766 R21 2.77312 -0.00053 0.00000 0.00094 0.00094 2.77407 R22 2.09133 -0.00036 0.00000 -0.00047 -0.00047 2.09086 R23 2.07382 -0.00001 0.00000 0.00096 0.00096 2.07478 R24 1.92382 -0.00031 0.00000 0.00152 0.00152 1.92534 R25 1.92569 -0.00051 0.00000 0.00192 0.00192 1.92761 A1 1.93471 -0.00559 0.00000 -0.04111 -0.04113 1.89358 A2 1.92429 0.00416 0.00000 0.01707 0.01700 1.94129 A3 1.85676 0.00055 0.00000 0.00105 0.00067 1.85743 A4 1.91055 0.00086 0.00000 0.00667 0.00677 1.91732 A5 1.92055 0.00122 0.00000 0.00159 0.00132 1.92188 A6 1.91646 -0.00121 0.00000 0.01493 0.01479 1.93126 A7 2.13560 0.00229 0.00000 0.00278 0.00276 2.13836 A8 2.03117 0.00119 0.00000 0.01126 0.01124 2.04241 A9 2.11463 -0.00347 0.00000 -0.01461 -0.01462 2.10001 A10 1.98579 -0.00575 0.00000 -0.00788 -0.00792 1.97787 A11 2.18095 -0.00252 0.00000 -0.02473 -0.02478 2.15617 A12 2.11608 0.00827 0.00000 0.03306 0.03302 2.14910 A13 2.01009 -0.00200 0.00000 -0.02063 -0.02067 1.98942 A14 1.86605 -0.00011 0.00000 0.00532 0.00534 1.87138 A15 1.88423 0.00090 0.00000 0.00501 0.00490 1.88913 A16 1.91186 0.00115 0.00000 0.00742 0.00744 1.91930 A17 1.92234 0.00013 0.00000 -0.00189 -0.00194 1.92040 A18 1.86301 0.00006 0.00000 0.00687 0.00683 1.86984 A19 2.02576 -0.00293 0.00000 -0.01507 -0.01525 2.01051 A20 2.13596 0.00221 0.00000 0.00491 0.00473 2.14068 A21 2.12092 0.00077 0.00000 0.01125 0.01107 2.13199 A22 1.83943 0.00024 0.00000 0.01603 0.01603 1.85546 A23 1.95536 0.00132 0.00000 0.00734 0.00734 1.96270 A24 1.93042 -0.00033 0.00000 -0.00063 -0.00063 1.92979 A25 1.92825 -0.00093 0.00000 -0.01170 -0.01171 1.91654 A26 1.89775 -0.00065 0.00000 -0.00352 -0.00352 1.89424 A27 1.89644 -0.00001 0.00000 0.00340 0.00342 1.89986 A28 1.85230 0.00055 0.00000 0.00513 0.00512 1.85742 A29 1.90356 0.00072 0.00000 -0.00369 -0.00372 1.89985 A30 1.89121 -0.00062 0.00000 0.00355 0.00355 1.89476 A31 1.99433 -0.00074 0.00000 -0.00592 -0.00594 1.98839 A32 1.87496 -0.00020 0.00000 -0.00217 -0.00217 1.87278 A33 1.90971 -0.00048 0.00000 -0.00391 -0.00395 1.90575 A34 1.88638 0.00134 0.00000 0.01253 0.01253 1.89891 A35 1.92808 0.00091 0.00000 -0.00055 -0.00055 1.92754 A36 1.90057 -0.00008 0.00000 0.00124 0.00124 1.90181 A37 1.91052 -0.00056 0.00000 -0.00481 -0.00481 1.90572 A38 1.99102 -0.00059 0.00000 -0.00062 -0.00062 1.99040 A39 1.87659 -0.00001 0.00000 0.00208 0.00208 1.87866 A40 1.85448 0.00028 0.00000 0.00250 0.00250 1.85697 A41 1.92012 0.00045 0.00000 -0.00254 -0.00260 1.91752 A42 1.92958 -0.00112 0.00000 -0.01374 -0.01380 1.91578 A43 1.86208 -0.00037 0.00000 -0.00985 -0.00998 1.85210 D1 -2.07092 0.00012 0.00000 -0.00677 -0.00686 -2.07778 D2 1.00701 0.00019 0.00000 -0.01745 -0.01760 0.98941 D3 2.09386 -0.00005 0.00000 0.00068 0.00077 2.09463 D4 -1.11140 0.00002 0.00000 -0.01000 -0.00997 -1.12137 D5 0.01678 -0.00118 0.00000 -0.02702 -0.02692 -0.01014 D6 3.09470 -0.00110 0.00000 -0.03770 -0.03766 3.05704 D7 2.17843 -0.00100 0.00000 -0.00650 -0.00640 2.17203 D8 -0.99169 -0.00053 0.00000 0.01234 0.01227 -0.97941 D9 -1.97828 0.00114 0.00000 -0.00748 -0.00736 -1.98565 D10 1.13479 0.00161 0.00000 0.01136 0.01131 1.14610 D11 0.12939 0.00097 0.00000 0.01622 0.01626 0.14565 D12 -3.04073 0.00144 0.00000 0.03506 0.03493 -3.00579 D13 -3.12275 -0.00209 0.00000 -0.01585 -0.01592 -3.13867 D14 -0.99429 -0.00200 0.00000 -0.01582 -0.01590 -1.01019 D15 1.00456 -0.00156 0.00000 -0.00283 -0.00289 1.00167 D16 1.02771 0.00161 0.00000 0.01999 0.02002 1.04773 D17 -3.12700 0.00170 0.00000 0.02001 0.02004 -3.10697 D18 -1.12816 0.00215 0.00000 0.03300 0.03305 -1.09511 D19 -1.08244 0.00032 0.00000 0.00444 0.00447 -1.07797 D20 1.04603 0.00041 0.00000 0.00446 0.00449 1.05051 D21 3.04487 0.00085 0.00000 0.01745 0.01750 3.06237 D22 3.03046 0.00208 0.00000 0.04194 0.04195 3.07240 D23 -0.07599 0.00047 0.00000 0.00685 0.00694 -0.06906 D24 -0.04448 0.00183 0.00000 0.05216 0.05208 0.00760 D25 3.13226 0.00022 0.00000 0.01708 0.01707 -3.13386 D26 3.10502 0.00025 0.00000 0.03662 0.03687 -3.14129 D27 -0.00923 -0.00001 0.00000 0.01958 0.01933 0.01011 D28 -3.12437 -0.00039 0.00000 -0.01337 -0.01339 -3.13776 D29 1.03847 -0.00024 0.00000 -0.01347 -0.01350 1.02496 D30 -1.00722 -0.00015 0.00000 -0.01222 -0.01226 -1.01948 D31 1.05523 0.00026 0.00000 -0.01167 -0.01165 1.04357 D32 -1.06513 0.00041 0.00000 -0.01178 -0.01177 -1.07689 D33 -3.11081 0.00051 0.00000 -0.01052 -0.01053 -3.12134 D34 -0.98881 -0.00056 0.00000 -0.02332 -0.02328 -1.01209 D35 -3.10916 -0.00041 0.00000 -0.02342 -0.02340 -3.13256 D36 1.12834 -0.00032 0.00000 -0.02217 -0.02215 1.10619 D37 2.14114 -0.00083 0.00000 -0.01433 -0.01434 2.12679 D38 -2.10610 -0.00102 0.00000 -0.01697 -0.01700 -2.12310 D39 -0.00207 -0.00023 0.00000 -0.00229 -0.00233 -0.00441 D40 -1.03527 0.00080 0.00000 0.02030 0.02034 -1.01493 D41 1.00068 0.00061 0.00000 0.01766 0.01769 1.01836 D42 3.10471 0.00139 0.00000 0.03234 0.03235 3.13705 D43 -3.09267 -0.00032 0.00000 -0.00877 -0.00877 -3.10143 D44 0.99109 -0.00015 0.00000 -0.00847 -0.00847 0.98262 D45 -1.02945 -0.00012 0.00000 -0.00950 -0.00949 -1.03894 D46 -0.95364 -0.00031 0.00000 -0.00717 -0.00717 -0.96082 D47 3.13011 -0.00014 0.00000 -0.00688 -0.00688 3.12323 D48 1.10957 -0.00012 0.00000 -0.00790 -0.00790 1.10167 D49 1.05515 -0.00001 0.00000 -0.00116 -0.00117 1.05398 D50 -1.14428 0.00016 0.00000 -0.00087 -0.00087 -1.14516 D51 3.11836 0.00018 0.00000 -0.00189 -0.00190 3.11647 D52 2.88564 0.00074 0.00000 0.09120 0.09116 2.97680 D53 -1.34534 -0.00012 0.00000 0.06920 0.06924 -1.27610 D54 -1.24987 0.00091 0.00000 0.09194 0.09191 -1.15797 D55 0.80234 0.00005 0.00000 0.06995 0.06998 0.87232 D56 0.80178 0.00091 0.00000 0.09607 0.09604 0.89782 D57 2.85399 0.00005 0.00000 0.07407 0.07411 2.92810 Item Value Threshold Converged? Maximum Force 0.016047 0.002500 NO RMS Force 0.002557 0.001667 NO Maximum Displacement 0.156092 0.010000 NO RMS Displacement 0.032544 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460268 0.000000 3 C 1.529416 2.426595 0.000000 4 C 1.542333 2.478331 2.514000 0.000000 5 C 2.483639 1.371916 3.502772 3.558896 0.000000 6 O 2.400852 3.425743 1.341683 3.426721 4.195569 7 O 2.422138 2.911103 1.214517 3.056249 4.122602 8 C 2.579620 3.859012 3.038030 1.533760 4.873653 9 C 3.829280 2.444664 4.659837 4.775365 1.522009 10 O 2.825385 2.278408 3.915337 3.914959 1.223694 11 C 3.937783 5.024920 4.440213 2.546790 6.045595 12 N 5.041981 6.280815 5.327757 3.834963 7.267402 13 H 1.092524 2.056231 2.163798 2.181981 2.509046 14 H 2.120971 1.011762 2.695294 2.809934 2.075415 15 H 2.140743 2.678309 3.445732 1.096573 3.451242 16 H 2.155878 2.691378 2.751597 1.099058 3.942816 17 H 3.230333 4.137540 1.870168 4.158451 4.960362 18 H 2.832003 4.177295 3.409137 2.176566 4.955502 19 H 2.819234 4.166109 2.676234 2.169462 5.288139 20 H 4.482078 3.166068 5.519394 5.220530 2.143087 21 H 4.442770 3.160806 5.063298 5.590292 2.138514 22 H 4.019193 2.561156 4.677045 4.825833 2.205555 23 H 4.202107 5.115310 4.570801 2.754296 6.261557 24 H 4.222215 5.145149 5.039194 2.779925 6.003125 25 H 5.899715 7.056227 6.265289 4.581191 8.027175 26 H 5.269615 6.551485 5.262011 4.178568 7.636768 6 7 8 9 10 6 O 0.000000 7 O 2.248674 0.000000 8 C 3.501185 3.633531 0.000000 9 C 5.449296 4.997621 6.205431 0.000000 10 O 4.272426 4.789346 4.991018 2.407557 0.000000 11 C 4.982080 4.810347 1.530048 7.267485 6.213806 12 N 5.573549 5.733853 2.462669 8.574791 7.299125 13 H 2.450527 3.282044 2.856857 4.015224 2.338851 14 H 3.889108 2.735172 4.242973 2.580293 3.176540 15 H 4.300048 4.042006 2.168773 4.604923 3.703185 16 H 3.900657 2.833364 2.171435 4.907990 4.570031 17 H 0.979446 2.281927 4.138502 6.088947 5.130691 18 H 3.526815 4.261169 1.096805 6.397856 4.799909 19 H 2.991947 3.117455 1.100187 6.600379 5.472438 20 H 6.310356 5.916432 6.657245 1.095057 2.720384 21 H 5.666925 5.414690 6.944019 1.093941 2.716440 22 H 5.643810 4.746670 6.315228 1.094158 3.315801 23 H 5.316620 4.663182 2.160008 7.335588 6.630748 24 H 5.628939 5.502236 2.156578 7.179012 6.101294 25 H 6.575807 6.612796 3.346589 9.282995 8.074468 26 H 5.444230 5.529193 2.772577 8.934054 7.738882 11 12 13 14 15 11 C 0.000000 12 N 1.467973 0.000000 13 H 4.270993 5.211969 0.000000 14 H 5.262855 6.582235 2.959815 0.000000 15 H 2.794361 4.133030 2.480046 3.098890 0.000000 16 H 2.782244 4.149486 3.069647 2.606010 1.766497 17 H 5.530185 6.019011 3.413098 4.432907 5.115288 18 H 2.147269 2.655743 2.672384 4.771303 2.524622 19 H 2.153933 2.704133 3.199349 4.451716 3.077360 20 H 7.590658 8.921472 4.569860 3.350237 4.822981 21 H 8.116387 9.364322 4.505043 3.342011 5.511529 22 H 7.290096 8.652191 4.471926 2.250440 4.757034 23 H 1.106435 2.168534 4.774619 5.137196 3.096061 24 H 1.097927 2.082590 4.443537 5.441644 2.577466 25 H 2.051700 1.018846 6.089921 7.312408 4.732122 26 H 2.051397 1.020047 5.530289 6.776639 4.693882 16 17 18 19 20 16 H 0.000000 17 H 4.457408 0.000000 18 H 3.083968 4.267236 0.000000 19 H 2.528280 3.419258 1.759461 0.000000 20 H 5.393302 7.020844 6.796365 7.195787 0.000000 21 H 5.775096 6.234494 7.061012 7.246390 1.763072 22 H 4.709784 6.176500 6.685263 6.635663 1.784397 23 H 2.531670 5.758091 3.059739 2.513970 7.689354 24 H 3.114576 6.291152 2.489400 3.060120 7.344876 25 H 4.799058 7.019397 3.553657 3.667895 9.554904 26 H 4.359502 5.730394 3.105169 2.595953 9.383918 21 22 23 24 25 21 H 0.000000 22 H 1.779141 0.000000 23 H 8.226854 7.192966 0.000000 24 H 8.085523 7.267204 1.765070 0.000000 25 H 10.126044 9.332829 2.508440 2.317805 0.000000 26 H 9.679111 8.943116 2.412325 2.929709 1.629589 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390232 0.124459 0.153382 2 7 0 -1.640772 -0.269064 -0.489793 3 6 0 -0.170064 1.618661 -0.087451 4 6 0 0.802226 -0.677654 -0.406483 5 6 0 -2.700853 -0.784404 0.212209 6 8 0 -0.004286 2.320330 1.044049 7 8 0 -0.137001 2.122615 -1.191981 8 6 0 2.150261 -0.316561 0.229782 9 6 0 -3.954281 -1.049940 -0.609325 10 8 0 -2.647887 -1.015703 1.412677 11 6 0 3.308309 -1.128185 -0.354373 12 7 0 4.565716 -0.787484 0.322233 13 1 0 -0.517687 -0.069269 1.221011 14 1 0 -1.725594 -0.085093 -1.481065 15 1 0 0.583968 -1.739915 -0.243888 16 1 0 0.844121 -0.518344 -1.493126 17 1 0 0.126706 3.252374 0.773036 18 1 0 2.121137 -0.481143 1.313777 19 1 0 2.356905 0.754053 0.083165 20 1 0 -4.216789 -2.109468 -0.521933 21 1 0 -4.779803 -0.473827 -0.181171 22 1 0 -3.854576 -0.790182 -1.667515 23 1 0 3.332561 -0.982282 -1.450877 24 1 0 3.119971 -2.196968 -0.188017 25 1 0 5.297867 -1.437369 0.040007 26 1 0 4.877807 0.137079 0.025116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3082642 0.4368217 0.3760027 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.2595701569 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.370965977 A.U. after 12 cycles Convg = 0.4843D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004986561 RMS 0.000733407 Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.15D-01 RLast= 2.72D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00074 0.00228 0.00233 0.00358 0.00469 Eigenvalues --- 0.00790 0.01505 0.02237 0.02687 0.03137 Eigenvalues --- 0.03436 0.03697 0.03956 0.04359 0.04403 Eigenvalues --- 0.04741 0.04756 0.04893 0.05510 0.05541 Eigenvalues --- 0.06825 0.06992 0.08033 0.08247 0.08501 Eigenvalues --- 0.09011 0.10223 0.12257 0.12500 0.12734 Eigenvalues --- 0.15839 0.15914 0.15957 0.16022 0.16031 Eigenvalues --- 0.16181 0.17233 0.19368 0.19983 0.21378 Eigenvalues --- 0.21926 0.22135 0.23480 0.24950 0.25153 Eigenvalues --- 0.26213 0.26801 0.27946 0.28420 0.32378 Eigenvalues --- 0.33753 0.34254 0.34261 0.34420 0.34484 Eigenvalues --- 0.34549 0.34643 0.34660 0.34722 0.35024 Eigenvalues --- 0.36067 0.38500 0.39992 0.43810 0.44068 Eigenvalues --- 0.45878 0.58135 0.62808 0.69206 0.72784 Eigenvalues --- 0.94140 1.014871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.44241 0.06920 0.33528 0.15312 Cosine: 0.747 > 0.710 Length: 1.082 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05376144 RMS(Int)= 0.00239665 Iteration 2 RMS(Cart)= 0.00291092 RMS(Int)= 0.00008471 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00008448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008448 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75951 -0.00345 -0.00248 -0.00515 -0.00763 2.75188 R2 2.89018 -0.00137 -0.00041 -0.00658 -0.00698 2.88320 R3 2.91459 -0.00003 -0.00322 0.00560 0.00239 2.91698 R4 2.06457 -0.00101 -0.00106 -0.00509 -0.00614 2.05843 R5 2.59255 0.00016 0.00035 -0.00107 -0.00072 2.59183 R6 1.91195 -0.00085 -0.00090 -0.00128 -0.00218 1.90977 R7 2.53541 0.00499 0.00737 0.00360 0.01097 2.54638 R8 2.29510 -0.00060 -0.00114 0.00021 -0.00093 2.29418 R9 2.89839 0.00021 0.00104 -0.00105 -0.00001 2.89837 R10 2.07222 0.00022 0.00027 -0.00014 0.00013 2.07235 R11 2.07692 -0.00033 -0.00088 -0.00103 -0.00191 2.07501 R12 2.87618 -0.00036 0.00007 -0.00063 -0.00056 2.87562 R13 2.31245 0.00011 -0.00026 0.00073 0.00047 2.31292 R14 1.85088 -0.00190 -0.00268 0.00042 -0.00227 1.84862 R15 2.89137 0.00069 0.00083 0.00253 0.00337 2.89474 R16 2.07266 -0.00007 0.00013 -0.00049 -0.00036 2.07230 R17 2.07905 -0.00021 0.00013 0.00107 0.00120 2.08025 R18 2.06936 -0.00051 -0.00113 -0.00143 -0.00256 2.06680 R19 2.06725 0.00027 0.00063 0.00078 0.00141 2.06866 R20 2.06766 0.00018 0.00038 0.00030 0.00069 2.06834 R21 2.77407 -0.00053 -0.00157 -0.00220 -0.00377 2.77030 R22 2.09086 -0.00013 0.00008 -0.00032 -0.00023 2.09063 R23 2.07478 -0.00026 -0.00013 -0.00056 -0.00069 2.07409 R24 1.92534 -0.00036 -0.00024 -0.00100 -0.00124 1.92410 R25 1.92761 -0.00062 -0.00039 -0.00150 -0.00188 1.92573 A1 1.89358 -0.00196 -0.01808 -0.00082 -0.01885 1.87473 A2 1.94129 0.00107 0.00482 0.00178 0.00649 1.94778 A3 1.85743 0.00016 -0.00349 0.00652 0.00318 1.86061 A4 1.91732 0.00092 0.00675 -0.00981 -0.00306 1.91426 A5 1.92188 0.00039 0.00423 0.01071 0.01523 1.93710 A6 1.93126 -0.00064 0.00460 -0.00755 -0.00289 1.92837 A7 2.13836 0.00091 0.00454 0.00117 0.00530 2.14365 A8 2.04241 -0.00031 -0.00203 -0.00370 -0.00615 2.03626 A9 2.10001 -0.00060 -0.00190 -0.00230 -0.00461 2.09540 A10 1.97787 -0.00108 -0.00126 -0.00531 -0.00632 1.97155 A11 2.15617 0.00044 0.00035 -0.00057 0.00002 2.15620 A12 2.14910 0.00064 0.00040 0.00570 0.00634 2.15544 A13 1.98942 0.00048 -0.00547 0.00663 0.00118 1.99060 A14 1.87138 -0.00035 0.00294 -0.00521 -0.00228 1.86910 A15 1.88913 0.00005 0.00168 -0.00418 -0.00244 1.88669 A16 1.91930 -0.00007 0.00246 0.00231 0.00475 1.92405 A17 1.92040 -0.00024 -0.00303 0.00070 -0.00231 1.91809 A18 1.86984 0.00012 0.00189 -0.00087 0.00103 1.87087 A19 2.01051 -0.00047 -0.00088 -0.00129 -0.00215 2.00836 A20 2.14068 0.00108 0.00155 0.00365 0.00522 2.14591 A21 2.13199 -0.00061 -0.00074 -0.00236 -0.00308 2.12891 A22 1.85546 0.00060 0.00274 -0.00430 -0.00157 1.85389 A23 1.96270 0.00026 0.00268 -0.00066 0.00201 1.96472 A24 1.92979 -0.00018 -0.00066 -0.00127 -0.00192 1.92787 A25 1.91654 0.00012 -0.00256 0.00574 0.00319 1.91973 A26 1.89424 -0.00003 0.00010 -0.00112 -0.00102 1.89322 A27 1.89986 -0.00024 -0.00179 -0.00048 -0.00228 1.89758 A28 1.85742 0.00005 0.00221 -0.00237 -0.00016 1.85726 A29 1.89985 0.00017 0.00311 0.00629 0.00940 1.90925 A30 1.89476 -0.00019 -0.00280 -0.00586 -0.00867 1.88609 A31 1.98839 -0.00006 -0.00042 -0.00145 -0.00189 1.98650 A32 1.87278 0.00003 0.00127 0.00057 0.00186 1.87464 A33 1.90575 -0.00019 0.00025 0.00167 0.00191 1.90766 A34 1.89891 0.00026 -0.00135 -0.00116 -0.00253 1.89638 A35 1.92754 0.00045 -0.00041 0.00363 0.00322 1.93076 A36 1.90181 -0.00001 0.00061 0.00013 0.00074 1.90255 A37 1.90572 -0.00008 -0.00134 0.00153 0.00019 1.90591 A38 1.99040 -0.00026 0.00077 -0.00327 -0.00250 1.98789 A39 1.87866 -0.00020 -0.00027 -0.00125 -0.00151 1.87715 A40 1.85697 0.00009 0.00056 -0.00079 -0.00023 1.85674 A41 1.91752 -0.00003 0.00071 0.00160 0.00232 1.91983 A42 1.91578 -0.00010 -0.00210 0.00187 -0.00023 1.91555 A43 1.85210 -0.00015 -0.00072 0.00204 0.00134 1.85343 D1 -2.07778 0.00001 -0.00700 -0.02399 -0.03091 -2.10869 D2 0.98941 -0.00008 0.00752 -0.09873 -0.09113 0.89828 D3 2.09463 -0.00052 -0.00650 -0.01240 -0.01889 2.07574 D4 -1.12137 -0.00061 0.00802 -0.08714 -0.07910 -1.20047 D5 -0.01014 -0.00046 -0.01271 -0.00832 -0.02112 -0.03126 D6 3.05704 -0.00054 0.00181 -0.08305 -0.08133 2.97571 D7 2.17203 -0.00007 -0.09129 0.22395 0.13257 2.30459 D8 -0.97941 -0.00005 -0.06437 0.20350 0.13908 -0.84033 D9 -1.98565 0.00058 -0.09269 0.21958 0.12693 -1.85871 D10 1.14610 0.00060 -0.06577 0.19912 0.13345 1.27954 D11 0.14565 0.00064 -0.07935 0.21069 0.13133 0.27697 D12 -3.00579 0.00067 -0.05243 0.19024 0.13784 -2.86796 D13 -3.13867 -0.00034 -0.00720 -0.00810 -0.01528 3.12923 D14 -1.01019 -0.00038 -0.00551 -0.00464 -0.01013 -1.02032 D15 1.00167 -0.00039 -0.00090 -0.01040 -0.01130 0.99037 D16 1.04773 0.00081 0.00789 -0.00176 0.00612 1.05385 D17 -3.10697 0.00077 0.00958 0.00170 0.01127 -3.09569 D18 -1.09511 0.00076 0.01419 -0.00406 0.01010 -1.08501 D19 -1.07797 0.00012 -0.00537 -0.00369 -0.00905 -1.08702 D20 1.05051 0.00009 -0.00368 -0.00023 -0.00390 1.04662 D21 3.06237 0.00008 0.00093 -0.00599 -0.00507 3.05731 D22 3.07240 0.00078 0.00514 -0.04263 -0.03746 3.03494 D23 -0.06906 0.00053 0.01321 -0.04883 -0.03561 -0.10466 D24 0.00760 0.00086 -0.00977 0.03455 0.02476 0.03237 D25 -3.13386 0.00061 -0.00171 0.02835 0.02662 -3.10724 D26 -3.14129 -0.00030 0.03140 -0.03163 -0.00029 -3.14158 D27 0.01011 -0.00033 0.00440 -0.01123 -0.00676 0.00334 D28 -3.13776 -0.00021 -0.01288 0.00313 -0.00974 3.13569 D29 1.02496 -0.00022 -0.01441 0.00594 -0.00845 1.01651 D30 -1.01948 -0.00025 -0.01518 0.00612 -0.00904 -1.02852 D31 1.04357 -0.00003 -0.01471 0.00364 -0.01108 1.03250 D32 -1.07689 -0.00005 -0.01623 0.00645 -0.00979 -1.08668 D33 -3.12134 -0.00008 -0.01700 0.00663 -0.01037 -3.13171 D34 -1.01209 0.00001 -0.01668 0.00289 -0.01381 -1.02590 D35 -3.13256 -0.00000 -0.01820 0.00569 -0.01253 3.13810 D36 1.10619 -0.00003 -0.01897 0.00587 -0.01311 1.09308 D37 2.12679 -0.00014 0.00300 0.00308 0.00610 2.13289 D38 -2.12310 -0.00013 0.00466 0.00397 0.00862 -2.11448 D39 -0.00441 0.00002 0.00066 -0.00272 -0.00206 -0.00646 D40 -1.01493 0.00010 -0.00499 0.00925 0.00426 -1.01067 D41 1.01836 0.00012 -0.00333 0.01014 0.00678 1.02515 D42 3.13705 0.00027 -0.00734 0.00344 -0.00389 3.13316 D43 -3.10143 0.00001 -0.00302 -0.00283 -0.00585 -3.10728 D44 0.98262 0.00004 -0.00414 -0.00129 -0.00543 0.97719 D45 -1.03894 -0.00001 -0.00440 -0.00127 -0.00567 -1.04461 D46 -0.96082 -0.00006 -0.00200 -0.00567 -0.00767 -0.96849 D47 3.12323 -0.00003 -0.00312 -0.00413 -0.00726 3.11598 D48 1.10167 -0.00009 -0.00338 -0.00411 -0.00749 1.09418 D49 1.05398 -0.00014 -0.00028 -0.00934 -0.00962 1.04436 D50 -1.14516 -0.00011 -0.00140 -0.00780 -0.00920 -1.15436 D51 3.11647 -0.00017 -0.00166 -0.00777 -0.00943 3.10703 D52 2.97680 0.00034 0.06463 -0.09751 -0.03287 2.94393 D53 -1.27610 0.00008 0.06299 -0.09303 -0.03004 -1.30614 D54 -1.15797 0.00048 0.06567 -0.09692 -0.03124 -1.18921 D55 0.87232 0.00022 0.06404 -0.09244 -0.02841 0.84391 D56 0.89782 0.00030 0.06665 -0.10068 -0.03403 0.86379 D57 2.92810 0.00004 0.06501 -0.09620 -0.03119 2.89691 Item Value Threshold Converged? Maximum Force 0.004987 0.002500 NO RMS Force 0.000733 0.001667 YES Maximum Displacement 0.249244 0.010000 NO RMS Displacement 0.053933 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456232 0.000000 3 C 1.525722 2.403810 0.000000 4 C 1.543597 2.481579 2.509321 0.000000 5 C 2.483329 1.371537 3.496116 3.556665 0.000000 6 O 2.397415 3.459094 1.347488 3.359625 4.277523 7 O 2.418380 2.829756 1.214027 3.109688 4.034762 8 C 2.581665 3.860460 3.038507 1.533754 4.876597 9 C 3.824075 2.442432 4.624250 4.785609 1.521712 10 O 2.835870 2.281519 3.946194 3.903308 1.223945 11 C 3.942383 5.031424 4.445288 2.549978 6.046723 12 N 5.046572 6.285642 5.333094 3.837381 7.272543 13 H 1.089273 2.052735 2.169065 2.178576 2.513523 14 H 2.112590 1.010607 2.626202 2.842177 2.071458 15 H 2.140169 2.686375 3.440070 1.096642 3.447255 16 H 2.154417 2.689403 2.739686 1.098046 3.933122 17 H 3.225741 4.154057 1.873260 4.106106 5.020156 18 H 2.828623 4.177457 3.404969 2.175028 4.960960 19 H 2.828389 4.167719 2.685837 2.172261 5.296692 20 H 4.494799 3.170975 5.499115 5.246644 2.148719 21 H 4.420992 3.151053 5.017433 5.585010 2.132387 22 H 4.007710 2.556285 4.614570 4.843515 2.204265 23 H 4.209140 5.120658 4.580801 2.756299 6.257833 24 H 4.226195 5.157746 5.042486 2.786268 6.005253 25 H 5.901065 7.059948 6.273536 4.582131 8.023873 26 H 5.290342 6.564563 5.287108 4.188681 7.654530 6 7 8 9 10 6 O 0.000000 7 O 2.257273 0.000000 8 C 3.382460 3.727839 0.000000 9 C 5.511313 4.855533 6.215258 0.000000 10 O 4.401839 4.748047 4.993643 2.405484 0.000000 11 C 4.859997 4.925354 1.531830 7.286100 6.201174 12 N 5.433667 5.856692 2.465277 8.592456 7.298844 13 H 2.471299 3.275758 2.859321 4.014832 2.359577 14 H 3.868233 2.590641 4.259207 2.572558 3.175656 15 H 4.249111 4.075685 2.172277 4.629654 3.670325 16 H 3.830482 2.889057 2.168988 4.909462 4.551970 17 H 0.978245 2.291934 4.046141 6.122113 5.241841 18 H 3.407499 4.334197 1.096616 6.411211 4.806748 19 H 2.859138 3.237026 1.100822 6.602814 5.495422 20 H 6.387164 5.789550 6.691791 1.093704 2.724039 21 H 5.731001 5.257021 6.932975 1.094689 2.708577 22 H 5.666602 4.571194 6.325524 1.094520 3.313850 23 H 5.206179 4.790715 2.162026 7.347684 6.612916 24 H 5.518381 5.602345 2.158008 7.211338 6.074555 25 H 6.437767 6.746531 3.346794 9.299805 8.054269 26 H 5.322875 5.675980 2.788934 8.953247 7.763634 11 12 13 14 15 11 C 0.000000 12 N 1.465978 0.000000 13 H 4.271212 5.216914 0.000000 14 H 5.301474 6.608434 2.949244 0.000000 15 H 2.796883 4.138336 2.473648 3.155603 0.000000 16 H 2.789255 4.151344 3.063906 2.639917 1.766411 17 H 5.431459 5.901775 3.427508 4.388839 5.074162 18 H 2.147936 2.662068 2.671089 4.782293 2.530594 19 H 2.154276 2.701754 3.213052 4.448840 3.082109 20 H 7.630441 8.966847 4.598140 3.353996 4.866574 21 H 8.116112 9.359640 4.479019 3.321420 5.517486 22 H 7.319782 8.674320 4.463774 2.239728 4.801371 23 H 1.106312 2.164959 4.776066 5.178415 3.091331 24 H 1.097563 2.079480 4.438318 5.501304 2.584138 25 H 2.051037 1.018190 6.084272 7.349854 4.729599 26 H 2.048740 1.019051 5.557919 6.797365 4.703348 16 17 18 19 20 16 H 0.000000 17 H 4.397999 0.000000 18 H 3.080746 4.174868 0.000000 19 H 2.523889 3.313315 1.759713 0.000000 20 H 5.399299 7.067373 6.844684 7.220282 0.000000 21 H 5.770273 6.270273 7.045864 7.231117 1.763788 22 H 4.720938 6.166502 6.697248 6.627772 1.784799 23 H 2.539025 5.669223 3.060566 2.518169 7.711736 24 H 3.130062 6.201942 2.487125 3.060469 7.400989 25 H 4.808466 6.906634 3.548066 3.670648 9.596106 26 H 4.360140 5.629650 3.132263 2.611647 9.426210 21 22 23 24 25 21 H 0.000000 22 H 1.778428 0.000000 23 H 8.227899 7.218319 0.000000 24 H 8.095939 7.321032 1.764527 0.000000 25 H 10.120733 9.363406 2.517150 2.304707 0.000000 26 H 9.681232 8.957388 2.398889 2.923694 1.629087 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391543 0.119098 0.170061 2 7 0 -1.645090 -0.247289 -0.474139 3 6 0 -0.181110 1.613091 -0.056941 4 6 0 0.799773 -0.668549 -0.415661 5 6 0 -2.699157 -0.797577 0.209411 6 8 0 0.150611 2.274326 1.069315 7 8 0 -0.296730 2.149895 -1.139686 8 6 0 2.153324 -0.313197 0.212053 9 6 0 -3.972098 -0.977671 -0.604709 10 8 0 -2.632156 -1.121398 1.387839 11 6 0 3.309386 -1.119600 -0.387727 12 7 0 4.573083 -0.780713 0.273572 13 1 0 -0.510214 -0.101545 1.230132 14 1 0 -1.757702 0.031544 -1.438970 15 1 0 0.583261 -1.734044 -0.272597 16 1 0 0.830310 -0.486019 -1.497998 17 1 0 0.260602 3.212049 0.813305 18 1 0 2.131870 -0.488833 1.294300 19 1 0 2.361876 0.758966 0.075003 20 1 0 -4.263508 -2.031791 -0.594650 21 1 0 -4.771235 -0.412259 -0.114775 22 1 0 -3.886079 -0.635982 -1.640964 23 1 0 3.322810 -0.969641 -1.483747 24 1 0 3.126507 -2.189339 -0.223844 25 1 0 5.295890 -1.445649 0.005017 26 1 0 4.894412 0.132402 -0.044916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3214065 0.4362764 0.3752463 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.6864737167 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.371355764 A.U. after 13 cycles Convg = 0.4001D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001779278 RMS 0.000519969 Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00226 0.00232 0.00302 0.00457 Eigenvalues --- 0.00801 0.01505 0.02250 0.02575 0.03048 Eigenvalues --- 0.03427 0.03648 0.03903 0.04336 0.04381 Eigenvalues --- 0.04738 0.04754 0.04952 0.05502 0.05596 Eigenvalues --- 0.06865 0.07017 0.08024 0.08265 0.08510 Eigenvalues --- 0.09061 0.10249 0.12268 0.12511 0.12755 Eigenvalues --- 0.15821 0.15946 0.15972 0.16028 0.16030 Eigenvalues --- 0.16132 0.17251 0.19355 0.20121 0.21715 Eigenvalues --- 0.21936 0.22451 0.23489 0.24666 0.25416 Eigenvalues --- 0.25669 0.26831 0.27835 0.28271 0.32351 Eigenvalues --- 0.33928 0.34247 0.34264 0.34422 0.34502 Eigenvalues --- 0.34552 0.34625 0.34645 0.34699 0.35465 Eigenvalues --- 0.36261 0.38753 0.40801 0.43765 0.44070 Eigenvalues --- 0.46020 0.58080 0.62813 0.68409 0.72814 Eigenvalues --- 0.93973 1.020511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.144 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22243 -0.20311 -0.02251 0.00319 Cosine: 0.945 > 0.500 Length: 1.049 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03900216 RMS(Int)= 0.00093655 Iteration 2 RMS(Cart)= 0.00110185 RMS(Int)= 0.00006817 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00006817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75188 -0.00076 -0.00109 -0.00178 -0.00288 2.74900 R2 2.88320 0.00071 -0.00101 0.00025 -0.00076 2.88243 R3 2.91698 0.00086 -0.00015 0.00262 0.00246 2.91944 R4 2.05843 0.00124 -0.00168 0.00096 -0.00071 2.05771 R5 2.59183 -0.00043 0.00032 0.00095 0.00127 2.59310 R6 1.90977 0.00028 -0.00053 0.00042 -0.00010 1.90967 R7 2.54638 0.00084 0.00105 -0.00248 -0.00143 2.54495 R8 2.29418 -0.00123 0.00004 -0.00016 -0.00012 2.29406 R9 2.89837 0.00020 -0.00008 -0.00077 -0.00085 2.89753 R10 2.07235 0.00010 0.00002 0.00027 0.00029 2.07264 R11 2.07501 0.00041 -0.00058 0.00001 -0.00057 2.07444 R12 2.87562 0.00011 0.00018 0.00106 0.00124 2.87686 R13 2.31292 0.00009 -0.00011 -0.00015 -0.00026 2.31267 R14 1.84862 -0.00072 -0.00008 0.00106 0.00098 1.84960 R15 2.89474 -0.00018 0.00069 0.00022 0.00091 2.89565 R16 2.07230 0.00002 -0.00003 0.00010 0.00007 2.07237 R17 2.08025 -0.00086 0.00040 -0.00157 -0.00116 2.07909 R18 2.06680 0.00017 -0.00062 -0.00030 -0.00092 2.06588 R19 2.06866 -0.00004 0.00034 0.00028 0.00062 2.06929 R20 2.06834 -0.00002 0.00013 0.00019 0.00033 2.06867 R21 2.77030 0.00072 -0.00083 0.00163 0.00080 2.77110 R22 2.09063 0.00001 -0.00006 -0.00019 -0.00025 2.09037 R23 2.07409 -0.00003 -0.00013 -0.00022 -0.00036 2.07374 R24 1.92410 0.00000 -0.00024 -0.00031 -0.00056 1.92354 R25 1.92573 0.00009 -0.00038 -0.00029 -0.00067 1.92506 A1 1.87473 0.00055 -0.00526 -0.00304 -0.00829 1.86644 A2 1.94778 -0.00101 0.00186 -0.00077 0.00107 1.94885 A3 1.86061 0.00028 0.00071 0.00001 0.00073 1.86134 A4 1.91426 0.00121 -0.00049 0.00512 0.00462 1.91889 A5 1.93710 -0.00101 0.00346 -0.00004 0.00341 1.94051 A6 1.92837 -0.00007 -0.00027 -0.00150 -0.00179 1.92658 A7 2.14365 -0.00058 0.00128 -0.00253 -0.00168 2.14197 A8 2.03626 0.00028 -0.00113 0.00095 -0.00062 2.03564 A9 2.09540 0.00030 -0.00137 -0.00230 -0.00409 2.09130 A10 1.97155 0.00095 -0.00159 -0.00202 -0.00361 1.96793 A11 2.15620 0.00083 -0.00057 0.00389 0.00331 2.15951 A12 2.15544 -0.00178 0.00217 -0.00186 0.00030 2.15574 A13 1.99060 0.00093 -0.00025 0.00496 0.00471 1.99531 A14 1.86910 -0.00028 -0.00036 -0.00430 -0.00466 1.86444 A15 1.88669 -0.00014 -0.00042 0.00052 0.00009 1.88678 A16 1.92405 -0.00060 0.00125 -0.00180 -0.00054 1.92351 A17 1.91809 0.00000 -0.00058 0.00114 0.00055 1.91864 A18 1.87087 0.00003 0.00040 -0.00093 -0.00054 1.87033 A19 2.00836 0.00045 -0.00083 0.00043 -0.00040 2.00796 A20 2.14591 -0.00083 0.00128 -0.00139 -0.00011 2.14580 A21 2.12891 0.00038 -0.00044 0.00095 0.00051 2.12942 A22 1.85389 0.00117 0.00004 0.00446 0.00449 1.85839 A23 1.96472 -0.00049 0.00063 -0.00210 -0.00146 1.96325 A24 1.92787 0.00024 -0.00045 0.00097 0.00052 1.92839 A25 1.91973 0.00015 0.00043 0.00224 0.00266 1.92239 A26 1.89322 0.00011 -0.00030 -0.00032 -0.00063 1.89259 A27 1.89758 0.00021 -0.00044 0.00042 -0.00003 1.89756 A28 1.85726 -0.00020 0.00009 -0.00119 -0.00110 1.85616 A29 1.90925 -0.00080 0.00203 -0.00199 0.00004 1.90929 A30 1.88609 0.00072 -0.00187 0.00154 -0.00033 1.88576 A31 1.98650 0.00025 -0.00056 0.00112 0.00056 1.98705 A32 1.87464 -0.00011 0.00037 -0.00027 0.00011 1.87475 A33 1.90766 -0.00012 0.00034 -0.00110 -0.00077 1.90690 A34 1.89638 0.00005 -0.00029 0.00068 0.00038 1.89676 A35 1.93076 -0.00028 0.00070 0.00038 0.00108 1.93184 A36 1.90255 0.00002 0.00020 -0.00021 -0.00001 1.90254 A37 1.90591 -0.00003 -0.00008 -0.00029 -0.00037 1.90554 A38 1.98789 0.00015 -0.00057 -0.00073 -0.00130 1.98659 A39 1.87715 0.00020 -0.00029 0.00148 0.00119 1.87834 A40 1.85674 -0.00006 0.00001 -0.00065 -0.00064 1.85610 A41 1.91983 -0.00033 0.00046 -0.00081 -0.00034 1.91949 A42 1.91555 0.00048 -0.00038 0.00316 0.00278 1.91833 A43 1.85343 -0.00025 0.00007 -0.00091 -0.00085 1.85259 D1 -2.10869 0.00025 -0.00707 -0.03122 -0.03829 -2.14698 D2 0.89828 0.00026 -0.02067 -0.06430 -0.08499 0.81329 D3 2.07574 -0.00099 -0.00419 -0.03510 -0.03929 2.03646 D4 -1.20047 -0.00098 -0.01780 -0.06818 -0.08599 -1.28646 D5 -0.03126 -0.00050 -0.00537 -0.03283 -0.03819 -0.06945 D6 2.97571 -0.00049 -0.01897 -0.06591 -0.08489 2.89082 D7 2.30459 0.00072 0.02901 0.03156 0.06055 2.36515 D8 -0.84033 -0.00001 0.03106 0.03712 0.06816 -0.77218 D9 -1.85871 0.00054 0.02770 0.03177 0.05947 -1.79924 D10 1.27954 -0.00018 0.02976 0.03732 0.06708 1.34662 D11 0.27697 0.00060 0.02931 0.03334 0.06267 0.33965 D12 -2.86796 -0.00012 0.03137 0.03889 0.07028 -2.79768 D13 3.12923 0.00089 -0.00387 0.01197 0.00810 3.13734 D14 -1.02032 0.00052 -0.00270 0.00979 0.00708 -1.01324 D15 0.99037 0.00036 -0.00264 0.00679 0.00414 0.99451 D16 1.05385 0.00004 0.00184 0.01292 0.01476 1.06861 D17 -3.09569 -0.00032 0.00300 0.01073 0.01373 -3.08197 D18 -1.08501 -0.00049 0.00306 0.00773 0.01079 -1.07421 D19 -1.08702 0.00054 -0.00199 0.01052 0.00853 -1.07849 D20 1.04662 0.00018 -0.00083 0.00833 0.00750 1.05412 D21 3.05731 0.00001 -0.00077 0.00533 0.00457 3.06188 D22 3.03494 0.00094 -0.00738 -0.00766 -0.01499 3.01995 D23 -0.10466 0.00067 -0.00771 -0.00466 -0.01233 -0.11699 D24 0.03237 0.00093 0.00665 0.02626 0.03287 0.06524 D25 -3.10724 0.00067 0.00633 0.02925 0.03554 -3.07170 D26 -3.14158 -0.00080 0.00099 -0.00350 -0.00251 3.13909 D27 0.00334 -0.00008 -0.00103 -0.00906 -0.01010 -0.00676 D28 3.13569 -0.00033 -0.00255 -0.01903 -0.02158 3.11411 D29 1.01651 -0.00029 -0.00228 -0.01786 -0.02014 0.99637 D30 -1.02852 -0.00029 -0.00238 -0.01833 -0.02072 -1.04924 D31 1.03250 -0.00017 -0.00282 -0.01557 -0.01839 1.01410 D32 -1.08668 -0.00014 -0.00255 -0.01440 -0.01695 -1.10363 D33 -3.13171 -0.00013 -0.00266 -0.01488 -0.01753 3.13394 D34 -1.02590 0.00015 -0.00371 -0.01403 -0.01774 -1.04364 D35 3.13810 0.00018 -0.00344 -0.01286 -0.01630 3.12181 D36 1.09308 0.00019 -0.00355 -0.01334 -0.01688 1.07620 D37 2.13289 -0.00022 0.00106 0.00070 0.00177 2.13465 D38 -2.11448 -0.00038 0.00157 0.00017 0.00173 -2.11274 D39 -0.00646 0.00036 -0.00050 0.00284 0.00234 -0.00412 D40 -1.01067 0.00004 0.00139 -0.00226 -0.00087 -1.01154 D41 1.02515 -0.00012 0.00190 -0.00280 -0.00090 1.02424 D42 3.13316 0.00062 -0.00017 -0.00013 -0.00030 3.13287 D43 -3.10728 -0.00008 -0.00152 -0.00707 -0.00859 -3.11587 D44 0.97719 -0.00009 -0.00143 -0.00625 -0.00768 0.96951 D45 -1.04461 -0.00002 -0.00150 -0.00521 -0.00671 -1.05132 D46 -0.96849 -0.00003 -0.00188 -0.00746 -0.00933 -0.97783 D47 3.11598 -0.00004 -0.00179 -0.00664 -0.00843 3.10755 D48 1.09418 0.00003 -0.00186 -0.00560 -0.00746 1.08672 D49 1.04436 -0.00010 -0.00216 -0.00882 -0.01098 1.03338 D50 -1.15436 -0.00011 -0.00207 -0.00800 -0.01007 -1.16443 D51 3.10703 -0.00003 -0.00215 -0.00696 -0.00911 3.09793 D52 2.94393 0.00042 -0.00482 -0.02627 -0.03110 2.91283 D53 -1.30614 0.00021 -0.00470 -0.02600 -0.03070 -1.33684 D54 -1.18921 0.00034 -0.00443 -0.02679 -0.03123 -1.22044 D55 0.84391 0.00013 -0.00431 -0.02652 -0.03083 0.81308 D56 0.86379 0.00049 -0.00495 -0.02704 -0.03200 0.83179 D57 2.89691 0.00029 -0.00483 -0.02677 -0.03160 2.86531 Item Value Threshold Converged? Maximum Force 0.001779 0.002500 YES RMS Force 0.000520 0.001667 YES Maximum Displacement 0.171285 0.010000 NO RMS Displacement 0.039071 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454711 0.000000 3 C 1.525318 2.394943 0.000000 4 C 1.544900 2.482331 2.514140 0.000000 5 C 2.481429 1.372211 3.503125 3.540875 0.000000 6 O 2.393599 3.470723 1.346732 3.330088 4.322261 7 O 2.420069 2.797195 1.213964 3.147957 4.008147 8 C 2.586325 3.862708 3.058073 1.533306 4.863633 9 C 3.822108 2.443241 4.618664 4.782673 1.522369 10 O 2.834092 2.281935 3.970384 3.869039 1.223810 11 C 3.945230 5.030773 4.470572 2.548761 6.018924 12 N 5.052615 6.287917 5.361857 3.837629 7.252273 13 H 1.088895 2.051688 2.170859 2.178149 2.512108 14 H 2.110783 1.010552 2.581916 2.879265 2.069647 15 H 2.137886 2.680429 3.440982 1.096795 3.413069 16 H 2.155402 2.692577 2.740325 1.097745 3.921694 17 H 3.225369 4.163703 1.876014 4.087974 5.062952 18 H 2.825911 4.173502 3.413410 2.175037 4.942673 19 H 2.845129 4.181702 2.722429 2.173350 5.305847 20 H 4.496563 3.172052 5.495093 5.240044 2.148963 21 H 4.414780 3.151304 5.017210 5.578248 2.132960 22 H 4.006298 2.557428 4.595551 4.855264 2.205368 23 H 4.214123 5.121121 4.612422 2.751372 6.230567 24 H 4.222688 5.151338 5.059189 2.787510 5.961594 25 H 5.901294 7.056455 6.303618 4.579431 7.987924 26 H 5.318224 6.585030 5.342723 4.198955 7.660111 6 7 8 9 10 6 O 0.000000 7 O 2.256724 0.000000 8 C 3.344585 3.797397 0.000000 9 C 5.545385 4.807166 6.212254 0.000000 10 O 4.473131 4.741312 4.962714 2.406295 0.000000 11 C 4.824711 5.014663 1.532313 7.274534 6.142514 12 N 5.397714 5.951253 2.466944 8.584989 7.252248 13 H 2.479404 3.271594 2.859652 4.010647 2.361895 14 H 3.837459 2.513804 4.288357 2.569930 3.173812 15 H 4.226839 4.099582 2.171603 4.614917 3.606274 16 H 3.795725 2.932394 2.168772 4.912362 4.522957 17 H 0.978764 2.295834 4.025873 6.152621 5.312900 18 H 3.364204 4.381944 1.096653 6.401039 4.771558 19 H 2.828661 3.329422 1.100208 6.616138 5.497281 20 H 6.425199 5.740835 6.686058 1.093218 2.725088 21 H 5.775896 5.214576 6.924883 1.095019 2.709074 22 H 5.678991 4.507219 6.335869 1.094692 3.314891 23 H 5.178763 4.894299 2.162342 7.337426 6.555149 24 H 5.479627 5.677611 2.158023 7.189002 5.988593 25 H 6.401297 6.850652 3.345098 9.281053 7.981317 26 H 5.317946 5.797746 2.807147 8.966336 7.752445 11 12 13 14 15 11 C 0.000000 12 N 1.466402 0.000000 13 H 4.265206 5.216644 0.000000 14 H 5.346653 6.646981 2.942298 0.000000 15 H 2.786596 4.134595 2.471899 3.200422 0.000000 16 H 2.795926 4.153982 3.063556 2.688740 1.765940 17 H 5.416691 5.885801 3.434124 4.350370 5.060230 18 H 2.147922 2.667505 2.664136 4.798650 2.536555 19 H 2.154224 2.698299 3.227906 4.473398 3.082471 20 H 7.608185 8.951516 4.607307 3.359435 4.849291 21 H 8.100242 9.346884 4.460821 3.310189 5.493638 22 H 7.332840 8.687398 4.458683 2.237950 4.809593 23 H 1.106178 2.164339 4.772347 5.230342 3.070541 24 H 1.097374 2.080582 4.422116 5.552709 2.575758 25 H 2.050958 1.017896 6.071327 7.394888 4.715731 26 H 2.050759 1.018696 5.585282 6.843212 4.705927 16 17 18 19 20 16 H 0.000000 17 H 4.373842 0.000000 18 H 3.080664 4.146865 0.000000 19 H 2.519443 3.301071 1.758526 0.000000 20 H 5.390750 7.100295 6.840305 7.228803 0.000000 21 H 5.776721 6.315073 7.022697 7.246173 1.763733 22 H 4.740487 6.172635 6.698553 6.646162 1.784058 23 H 2.542846 5.664155 3.060411 2.522173 7.682459 24 H 3.145372 6.182383 2.483764 3.059789 7.368886 25 H 4.817301 6.894474 3.541097 3.671440 9.564546 26 H 4.363311 5.645167 3.160665 2.630025 9.427324 21 22 23 24 25 21 H 0.000000 22 H 1.779078 0.000000 23 H 8.220658 7.234725 0.000000 24 H 8.063012 7.331650 1.763847 0.000000 25 H 10.095291 9.374267 2.527194 2.295245 0.000000 26 H 9.697194 8.983710 2.391124 2.922690 1.628049 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393241 0.135209 0.173546 2 7 0 -1.648408 -0.223054 -0.468628 3 6 0 -0.199139 1.633670 -0.035097 4 6 0 0.798407 -0.639805 -0.431471 5 6 0 -2.679805 -0.828202 0.204407 6 8 0 0.206762 2.266863 1.082042 7 8 0 -0.393552 2.197835 -1.092276 8 6 0 2.155456 -0.303666 0.198177 9 6 0 -3.969853 -0.975035 -0.590467 10 8 0 -2.581643 -1.219768 1.359722 11 6 0 3.300837 -1.122897 -0.405929 12 7 0 4.572268 -0.796008 0.247477 13 1 0 -0.504029 -0.103856 1.230081 14 1 0 -1.799182 0.136720 -1.400854 15 1 0 0.577914 -1.707212 -0.309052 16 1 0 0.825537 -0.436249 -1.509836 17 1 0 0.303541 3.211788 0.845973 18 1 0 2.132278 -0.484728 1.279532 19 1 0 2.379147 0.765657 0.067919 20 1 0 -4.249441 -2.030875 -0.636940 21 1 0 -4.763472 -0.449374 -0.049250 22 1 0 -3.912024 -0.571806 -1.606545 23 1 0 3.310722 -0.974636 -1.502082 24 1 0 3.107040 -2.190259 -0.240365 25 1 0 5.278353 -1.485866 -0.000822 26 1 0 4.918096 0.099052 -0.094596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3049795 0.4390756 0.3744382 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.6149859118 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.371551265 A.U. after 12 cycles Convg = 0.8300D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001883296 RMS 0.000608813 Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 2.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00211 0.00230 0.00243 0.00444 Eigenvalues --- 0.00824 0.01506 0.02226 0.02554 0.03019 Eigenvalues --- 0.03429 0.03567 0.03878 0.04331 0.04373 Eigenvalues --- 0.04735 0.04740 0.05011 0.05501 0.05562 Eigenvalues --- 0.06834 0.07052 0.08024 0.08226 0.08547 Eigenvalues --- 0.09052 0.09693 0.12262 0.12523 0.12762 Eigenvalues --- 0.15832 0.15919 0.15960 0.16028 0.16031 Eigenvalues --- 0.16198 0.17449 0.19091 0.19747 0.21587 Eigenvalues --- 0.21915 0.22218 0.23449 0.24576 0.25219 Eigenvalues --- 0.25652 0.26832 0.27855 0.28279 0.32061 Eigenvalues --- 0.33935 0.34243 0.34264 0.34424 0.34502 Eigenvalues --- 0.34553 0.34608 0.34645 0.34689 0.35445 Eigenvalues --- 0.36232 0.38045 0.39876 0.43760 0.44061 Eigenvalues --- 0.45309 0.57562 0.62803 0.68805 0.72886 Eigenvalues --- 0.93905 1.012471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.260 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.33590 -1.60496 0.32426 0.06385 -0.11905 Cosine: 0.956 > 0.500 Length: 1.187 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06659323 RMS(Int)= 0.00186952 Iteration 2 RMS(Cart)= 0.00245531 RMS(Int)= 0.00009331 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00009326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74900 0.00048 -0.00318 0.00135 -0.00182 2.74718 R2 2.88243 0.00084 -0.00073 -0.00011 -0.00084 2.88159 R3 2.91944 0.00069 0.00553 -0.00108 0.00445 2.92388 R4 2.05771 0.00161 0.00204 0.00064 0.00268 2.06040 R5 2.59310 -0.00111 0.00027 0.00016 0.00042 2.59352 R6 1.90967 0.00046 0.00080 0.00005 0.00085 1.91052 R7 2.54495 0.00139 -0.00192 0.00253 0.00062 2.54557 R8 2.29406 -0.00109 -0.00047 -0.00018 -0.00064 2.29342 R9 2.89753 0.00032 -0.00111 0.00042 -0.00069 2.89684 R10 2.07264 0.00002 0.00032 0.00017 0.00049 2.07314 R11 2.07444 0.00058 0.00046 0.00020 0.00066 2.07510 R12 2.87686 -0.00023 0.00076 -0.00084 -0.00008 2.87678 R13 2.31267 0.00044 0.00028 -0.00002 0.00026 2.31292 R14 1.84960 -0.00126 0.00112 -0.00167 -0.00055 1.84905 R15 2.89565 -0.00029 0.00030 0.00081 0.00112 2.89677 R16 2.07237 0.00001 0.00000 0.00013 0.00014 2.07251 R17 2.07909 -0.00058 -0.00243 -0.00001 -0.00244 2.07665 R18 2.06588 0.00049 -0.00009 0.00058 0.00048 2.06637 R19 2.06929 -0.00024 0.00021 -0.00034 -0.00013 2.06915 R20 2.06867 -0.00016 0.00023 -0.00037 -0.00015 2.06852 R21 2.77110 0.00051 0.00244 -0.00091 0.00153 2.77263 R22 2.09037 0.00006 -0.00026 -0.00009 -0.00036 2.09002 R23 2.07374 0.00002 -0.00033 -0.00026 -0.00059 2.07315 R24 1.92354 0.00019 -0.00045 0.00011 -0.00034 1.92321 R25 1.92506 0.00026 -0.00043 -0.00027 -0.00069 1.92436 A1 1.86644 0.00163 0.00192 -0.00012 0.00178 1.86822 A2 1.94885 -0.00149 -0.00267 -0.00072 -0.00336 1.94549 A3 1.86134 0.00030 0.00061 0.00368 0.00425 1.86559 A4 1.91889 0.00080 0.00522 0.00535 0.01058 1.92947 A5 1.94051 -0.00138 -0.00124 -0.00593 -0.00718 1.93334 A6 1.92658 0.00013 -0.00390 -0.00239 -0.00624 1.92034 A7 2.14197 -0.00082 -0.00517 0.00007 -0.00568 2.13629 A8 2.03564 -0.00001 0.00083 -0.00384 -0.00360 2.03204 A9 2.09130 0.00085 -0.00278 0.00196 -0.00141 2.08989 A10 1.96793 0.00163 -0.00257 -0.00069 -0.00329 1.96464 A11 2.15951 0.00025 0.00669 0.00044 0.00709 2.16660 A12 2.15574 -0.00188 -0.00402 0.00025 -0.00380 2.15194 A13 1.99531 0.00047 0.00896 -0.00004 0.00889 2.00421 A14 1.86444 -0.00005 -0.00682 -0.00194 -0.00875 1.85569 A15 1.88678 -0.00008 0.00010 0.00063 0.00064 1.88742 A16 1.92351 -0.00050 -0.00330 0.00051 -0.00274 1.92077 A17 1.91864 0.00022 0.00224 0.00182 0.00401 1.92265 A18 1.87033 -0.00009 -0.00195 -0.00115 -0.00311 1.86722 A19 2.00796 0.00064 0.00143 0.00028 0.00169 2.00965 A20 2.14580 -0.00094 -0.00233 0.00051 -0.00183 2.14397 A21 2.12942 0.00031 0.00087 -0.00072 0.00013 2.12955 A22 1.85839 0.00057 0.00450 -0.00188 0.00262 1.86101 A23 1.96325 -0.00041 -0.00376 0.00010 -0.00366 1.95959 A24 1.92839 0.00022 0.00139 -0.00003 0.00136 1.92974 A25 1.92239 0.00003 0.00416 -0.00081 0.00335 1.92574 A26 1.89259 0.00010 -0.00035 -0.00015 -0.00049 1.89210 A27 1.89756 0.00026 0.00084 0.00024 0.00109 1.89865 A28 1.85616 -0.00017 -0.00227 0.00069 -0.00158 1.85458 A29 1.90929 -0.00079 -0.00310 0.00068 -0.00242 1.90687 A30 1.88576 0.00076 0.00244 -0.00014 0.00230 1.88806 A31 1.98705 0.00014 0.00182 -0.00127 0.00056 1.98762 A32 1.87475 -0.00012 -0.00053 0.00026 -0.00028 1.87447 A33 1.90690 -0.00007 -0.00136 -0.00028 -0.00165 1.90525 A34 1.89676 0.00007 0.00066 0.00084 0.00150 1.89826 A35 1.93184 -0.00037 0.00070 0.00056 0.00126 1.93310 A36 1.90254 0.00005 -0.00046 0.00121 0.00075 1.90329 A37 1.90554 0.00004 0.00021 -0.00013 0.00007 1.90561 A38 1.98659 0.00021 -0.00122 -0.00036 -0.00158 1.98502 A39 1.87834 0.00014 0.00189 -0.00162 0.00026 1.87860 A40 1.85610 -0.00006 -0.00110 0.00028 -0.00082 1.85528 A41 1.91949 -0.00026 -0.00113 0.00065 -0.00047 1.91902 A42 1.91833 0.00016 0.00527 -0.00211 0.00316 1.92150 A43 1.85259 -0.00009 -0.00063 0.00090 0.00028 1.85286 D1 -2.14698 0.00013 -0.04099 -0.01363 -0.05465 -2.20163 D2 0.81329 0.00031 -0.08768 -0.02485 -0.11248 0.70081 D3 2.03646 -0.00102 -0.04704 -0.01969 -0.06678 1.96967 D4 -1.28646 -0.00084 -0.09373 -0.03091 -0.12461 -1.41107 D5 -0.06945 -0.00049 -0.04117 -0.01870 -0.05990 -0.12935 D6 2.89082 -0.00031 -0.08786 -0.02992 -0.11774 2.77309 D7 2.36515 0.00113 0.05824 0.01688 0.07515 2.44029 D8 -0.77218 -0.00010 0.05852 0.01682 0.07539 -0.69679 D9 -1.79924 0.00078 0.05934 0.01903 0.07835 -1.72089 D10 1.34662 -0.00045 0.05961 0.01897 0.07859 1.42522 D11 0.33965 0.00056 0.05720 0.01568 0.07284 0.41249 D12 -2.79768 -0.00068 0.05748 0.01562 0.07308 -2.72459 D13 3.13734 0.00117 0.02000 0.01758 0.03761 -3.10824 D14 -1.01324 0.00080 0.01666 0.01680 0.03344 -0.97980 D15 0.99451 0.00063 0.01099 0.01479 0.02579 1.02031 D16 1.06861 -0.00044 0.01590 0.01471 0.03062 1.09923 D17 -3.08197 -0.00081 0.01256 0.01392 0.02646 -3.05551 D18 -1.07421 -0.00098 0.00689 0.01192 0.01880 -1.05541 D19 -1.07849 0.00067 0.01656 0.02017 0.03674 -1.04175 D20 1.05412 0.00030 0.01321 0.01938 0.03258 1.08670 D21 3.06188 0.00013 0.00755 0.01738 0.02493 3.08680 D22 3.01995 0.00094 -0.01288 0.00434 -0.00853 3.01142 D23 -0.11699 0.00046 -0.00936 -0.01054 -0.01990 -0.13689 D24 0.06524 0.00085 0.03491 0.01649 0.05139 0.11663 D25 -3.07170 0.00037 0.03842 0.00161 0.04002 -3.03168 D26 3.13909 -0.00101 -0.01388 0.00398 -0.00993 3.12916 D27 -0.00676 0.00023 -0.01421 0.00404 -0.01014 -0.01690 D28 3.11411 -0.00026 -0.02228 -0.00726 -0.02955 3.08456 D29 0.99637 -0.00025 -0.02023 -0.00712 -0.02737 0.96901 D30 -1.04924 -0.00018 -0.02081 -0.00746 -0.02829 -1.07753 D31 1.01410 -0.00014 -0.01721 -0.00509 -0.02230 0.99180 D32 -1.10363 -0.00014 -0.01516 -0.00495 -0.02011 -1.12375 D33 3.13394 -0.00007 -0.01574 -0.00529 -0.02104 3.11290 D34 -1.04364 0.00013 -0.01418 -0.00509 -0.01926 -1.06290 D35 3.12181 0.00014 -0.01214 -0.00495 -0.01707 3.10474 D36 1.07620 0.00021 -0.01272 -0.00529 -0.01799 1.05820 D37 2.13465 -0.00032 0.00058 -0.00826 -0.00769 2.12696 D38 -2.11274 -0.00047 -0.00039 -0.00766 -0.00805 -2.12079 D39 -0.00412 0.00025 0.00338 -0.00752 -0.00414 -0.00826 D40 -1.01154 0.00014 -0.00290 0.00647 0.00357 -1.00797 D41 1.02424 -0.00000 -0.00387 0.00707 0.00321 1.02746 D42 3.13287 0.00072 -0.00010 0.00722 0.00712 3.13999 D43 -3.11587 -0.00006 -0.00868 0.00036 -0.00832 -3.12419 D44 0.96951 -0.00010 -0.00728 -0.00044 -0.00772 0.96178 D45 -1.05132 -0.00008 -0.00583 -0.00137 -0.00720 -1.05852 D46 -0.97783 0.00002 -0.00965 0.00029 -0.00935 -0.98718 D47 3.10755 -0.00003 -0.00825 -0.00051 -0.00876 3.09879 D48 1.08672 -0.00001 -0.00679 -0.00144 -0.00823 1.07849 D49 1.03338 -0.00000 -0.01207 0.00116 -0.01091 1.02247 D50 -1.16443 -0.00005 -0.01067 0.00035 -0.01031 -1.17474 D51 3.09793 -0.00003 -0.00921 -0.00058 -0.00979 3.08814 D52 2.91283 0.00047 -0.05484 -0.00031 -0.05514 2.85769 D53 -1.33684 0.00029 -0.05316 -0.00007 -0.05323 -1.39006 D54 -1.22044 0.00040 -0.05581 0.00146 -0.05434 -1.27478 D55 0.81308 0.00022 -0.05413 0.00170 -0.05243 0.76066 D56 0.83179 0.00054 -0.05664 0.00052 -0.05612 0.77568 D57 2.86531 0.00037 -0.05496 0.00076 -0.05420 2.81111 Item Value Threshold Converged? Maximum Force 0.001883 0.002500 YES RMS Force 0.000609 0.001667 YES Maximum Displacement 0.274368 0.010000 NO RMS Displacement 0.066870 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453745 0.000000 3 C 1.524872 2.395387 0.000000 4 C 1.547253 2.480688 2.525003 0.000000 5 C 2.476914 1.372434 3.522749 3.507773 0.000000 6 O 2.390875 3.494458 1.347058 3.296536 4.385791 7 O 2.423872 2.779673 1.213624 3.200489 4.001733 8 C 2.595398 3.865636 3.098734 1.532940 4.829663 9 C 3.819706 2.444697 4.632984 4.767109 1.522326 10 O 2.826353 2.281120 4.005634 3.801477 1.223947 11 C 3.949658 5.024404 4.516212 2.545827 5.957412 12 N 5.063222 6.288117 5.418447 3.837235 7.200068 13 H 1.090315 2.055042 2.166402 2.176755 2.512603 14 H 2.108020 1.011001 2.540214 2.929012 2.069395 15 H 2.133465 2.655620 3.443665 1.097056 3.339229 16 H 2.158197 2.702679 2.745317 1.098095 3.906093 17 H 3.224271 4.186413 1.877851 4.065301 5.129321 18 H 2.826347 4.163585 3.441770 2.175751 4.894198 19 H 2.870663 4.209580 2.789284 2.174495 5.311941 20 H 4.491785 3.169371 5.502930 5.207136 2.147348 21 H 4.413530 3.156735 5.049370 5.563296 2.134577 22 H 4.007291 2.560067 4.597646 4.866083 2.205658 23 H 4.221472 5.121334 4.663358 2.744828 6.178029 24 H 4.217107 5.128085 5.090334 2.787126 5.868247 25 H 5.900346 7.042919 6.359098 4.573276 7.905570 26 H 5.365097 6.621288 5.444588 4.216616 7.655024 6 7 8 9 10 6 O 0.000000 7 O 2.254419 0.000000 8 C 3.312638 3.898029 0.000000 9 C 5.606519 4.791036 6.194771 0.000000 10 O 4.564006 4.751759 4.887094 2.406459 0.000000 11 C 4.795683 5.137863 1.532903 7.233965 6.020913 12 N 5.375862 6.088442 2.469169 8.550843 7.142029 13 H 2.482057 3.262286 2.850013 4.006933 2.365473 14 H 3.810334 2.447827 4.336113 2.573180 3.172167 15 H 4.203660 4.129749 2.169482 4.559157 3.486788 16 H 3.751560 2.993495 2.171631 4.919049 4.473472 17 H 0.978473 2.294654 4.015079 6.218788 5.409364 18 H 3.334003 4.454914 1.096725 6.363579 4.682657 19 H 2.805237 3.465917 1.098915 6.638040 5.473222 20 H 6.481876 5.716213 6.646865 1.093473 2.722016 21 H 5.864107 5.218082 6.907905 1.094948 2.712368 22 H 5.717959 4.478292 6.348651 1.094615 3.315275 23 H 5.153023 5.034348 2.163275 7.309543 6.443356 24 H 5.446449 5.777811 2.158364 7.115801 5.822774 25 H 6.376120 6.998424 3.340899 9.220074 7.824794 26 H 5.345096 5.982381 2.836855 8.977437 7.699965 11 12 13 14 15 11 C 0.000000 12 N 1.467212 0.000000 13 H 4.249121 5.205031 0.000000 14 H 5.410323 6.707553 2.932729 0.000000 15 H 2.770443 4.126050 2.474331 3.241340 0.000000 16 H 2.804435 4.159310 3.064657 2.765178 1.764400 17 H 5.412834 5.891798 3.433858 4.315952 5.043711 18 H 2.148125 2.673621 2.643959 4.822070 2.542742 19 H 2.154592 2.696152 3.232835 4.530073 3.081463 20 H 7.532438 8.882464 4.615599 3.369255 4.776783 21 H 8.059624 9.312672 4.443677 3.306284 5.430193 22 H 7.338571 8.697424 4.455107 2.244093 4.789061 23 H 1.105988 2.163823 4.761386 5.310063 3.043300 24 H 1.097065 2.081245 4.396194 5.610242 2.561252 25 H 2.051218 1.017716 6.039031 7.458627 4.690611 26 H 2.053368 1.018329 5.615557 6.929848 4.708836 16 17 18 19 20 16 H 0.000000 17 H 4.338753 0.000000 18 H 3.083357 4.135522 0.000000 19 H 2.518276 3.302032 1.756506 0.000000 20 H 5.370968 7.159862 6.791178 7.226349 0.000000 21 H 5.793024 6.416250 6.975312 7.279637 1.763703 22 H 4.776410 6.213308 6.688603 6.690011 1.783161 23 H 2.548634 5.664506 3.060750 2.527558 7.610494 24 H 3.162089 6.171758 2.480654 3.059254 7.260691 25 H 4.830925 6.903617 3.525430 3.674988 9.460592 26 H 4.374191 5.702458 3.203519 2.665094 9.397171 21 22 23 24 25 21 H 0.000000 22 H 1.779917 0.000000 23 H 8.201613 7.255896 0.000000 24 H 7.979662 7.313323 1.762906 0.000000 25 H 10.030068 9.370989 2.545782 2.277955 0.000000 26 H 9.721449 9.031423 2.377902 2.918778 1.627780 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400465 0.177437 0.169324 2 7 0 -1.657578 -0.187561 -0.462988 3 6 0 -0.229900 1.681987 -0.010876 4 6 0 0.791323 -0.583392 -0.458984 5 6 0 -2.641374 -0.877300 0.200322 6 8 0 0.269734 2.280799 1.087466 7 8 0 -0.514703 2.282935 -1.026077 8 6 0 2.152432 -0.290148 0.182338 9 6 0 -3.954912 -1.018297 -0.556126 10 8 0 -2.480740 -1.354141 1.316058 11 6 0 3.277058 -1.132518 -0.430376 12 7 0 4.558578 -0.842981 0.222760 13 1 0 -0.491296 -0.077674 1.225475 14 1 0 -1.868964 0.268217 -1.340317 15 1 0 0.556280 -1.651348 -0.370912 16 1 0 0.819768 -0.348594 -1.531305 17 1 0 0.353461 3.232061 0.874158 18 1 0 2.120569 -0.486861 1.260806 19 1 0 2.405950 0.773302 0.070908 20 1 0 -4.191688 -2.079420 -0.672911 21 1 0 -4.748528 -0.570635 0.051069 22 1 0 -3.952791 -0.540136 -1.540779 23 1 0 3.289992 -0.975883 -1.525141 24 1 0 3.057104 -2.195879 -0.274056 25 1 0 5.230891 -1.576464 0.008880 26 1 0 4.952943 0.019762 -0.147570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620762 0.4460416 0.3733859 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.2108525057 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.371833498 A.U. after 13 cycles Convg = 0.4452D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001603002 RMS 0.000498135 Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 3.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00203 0.00229 0.00235 0.00439 Eigenvalues --- 0.00846 0.01506 0.02332 0.02475 0.03030 Eigenvalues --- 0.03426 0.03473 0.03879 0.04328 0.04360 Eigenvalues --- 0.04710 0.04739 0.04968 0.05495 0.05575 Eigenvalues --- 0.06774 0.07087 0.07977 0.08143 0.08476 Eigenvalues --- 0.08857 0.09244 0.12243 0.12551 0.12773 Eigenvalues --- 0.15747 0.15840 0.15961 0.15987 0.16028 Eigenvalues --- 0.16186 0.16978 0.18266 0.19590 0.21644 Eigenvalues --- 0.21959 0.22071 0.23402 0.24894 0.25301 Eigenvalues --- 0.26175 0.26814 0.27881 0.28330 0.30894 Eigenvalues --- 0.33968 0.34249 0.34265 0.34418 0.34465 Eigenvalues --- 0.34548 0.34596 0.34656 0.34688 0.35273 Eigenvalues --- 0.35910 0.36582 0.39124 0.43779 0.44060 Eigenvalues --- 0.45346 0.54299 0.62790 0.65362 0.72477 Eigenvalues --- 0.93577 1.012201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.343 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46405 -0.03856 -0.53211 0.12308 0.02200 DIIS coeff's: -0.03845 Cosine: 0.686 > 0.500 Length: 1.413 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.06354557 RMS(Int)= 0.00211489 Iteration 2 RMS(Cart)= 0.00270413 RMS(Int)= 0.00014412 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00014407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74718 0.00112 -0.00174 0.00281 0.00107 2.74825 R2 2.88159 0.00017 -0.00052 -0.00127 -0.00179 2.87980 R3 2.92388 0.00001 0.00383 -0.00050 0.00333 2.92721 R4 2.06040 0.00095 0.00205 0.00074 0.00279 2.06318 R5 2.59352 -0.00131 0.00026 -0.00103 -0.00077 2.59276 R6 1.91052 0.00037 0.00070 0.00052 0.00122 1.91173 R7 2.54557 0.00130 -0.00045 0.00097 0.00052 2.54609 R8 2.29342 -0.00037 -0.00044 0.00025 -0.00019 2.29322 R9 2.89684 0.00025 -0.00067 0.00017 -0.00050 2.89633 R10 2.07314 -0.00011 0.00033 -0.00033 -0.00000 2.07313 R11 2.07510 0.00036 0.00051 0.00041 0.00092 2.07602 R12 2.87678 -0.00034 0.00019 -0.00111 -0.00092 2.87586 R13 2.31292 0.00053 0.00022 0.00028 0.00050 2.31342 R14 1.84905 -0.00117 0.00012 -0.00143 -0.00131 1.84773 R15 2.89677 -0.00040 0.00055 -0.00039 0.00016 2.89693 R16 2.07251 -0.00006 0.00007 -0.00009 -0.00002 2.07249 R17 2.07665 0.00010 -0.00194 0.00048 -0.00146 2.07519 R18 2.06637 0.00035 0.00025 0.00053 0.00079 2.06715 R19 2.06915 -0.00020 -0.00003 -0.00039 -0.00042 2.06873 R20 2.06852 -0.00012 -0.00001 -0.00024 -0.00024 2.06828 R21 2.77263 0.00034 0.00157 0.00035 0.00192 2.77455 R22 2.09002 0.00004 -0.00024 -0.00016 -0.00040 2.08961 R23 2.07315 0.00014 -0.00036 0.00028 -0.00009 2.07306 R24 1.92321 0.00019 -0.00028 0.00012 -0.00016 1.92305 R25 1.92436 0.00034 -0.00042 0.00026 -0.00016 1.92420 A1 1.86822 0.00141 0.00192 0.00058 0.00250 1.87072 A2 1.94549 -0.00074 -0.00258 -0.00248 -0.00509 1.94040 A3 1.86559 0.00020 0.00210 0.00713 0.00921 1.87479 A4 1.92947 -0.00007 0.00662 0.00261 0.00924 1.93871 A5 1.93334 -0.00084 -0.00405 -0.00339 -0.00743 1.92590 A6 1.92034 0.00006 -0.00411 -0.00425 -0.00832 1.91202 A7 2.13629 -0.00068 -0.00440 -0.00194 -0.00724 2.12905 A8 2.03204 -0.00013 -0.00129 -0.00397 -0.00615 2.02589 A9 2.08989 0.00086 -0.00142 0.00310 0.00074 2.09063 A10 1.96464 0.00160 -0.00220 0.00143 -0.00078 1.96386 A11 2.16660 -0.00074 0.00546 -0.00089 0.00456 2.17116 A12 2.15194 -0.00086 -0.00324 -0.00052 -0.00377 2.14816 A13 2.00421 -0.00054 0.00700 -0.00007 0.00688 2.01109 A14 1.85569 0.00029 -0.00619 -0.00183 -0.00801 1.84769 A15 1.88742 0.00021 0.00037 0.00066 0.00091 1.88833 A16 1.92077 -0.00010 -0.00244 -0.00025 -0.00263 1.91814 A17 1.92265 0.00034 0.00263 0.00238 0.00493 1.92758 A18 1.86722 -0.00019 -0.00210 -0.00111 -0.00322 1.86400 A19 2.00965 0.00033 0.00131 0.00077 0.00207 2.01173 A20 2.14397 -0.00067 -0.00171 -0.00137 -0.00309 2.14087 A21 2.12955 0.00033 0.00038 0.00060 0.00098 2.13052 A22 1.86101 0.00002 0.00265 -0.00297 -0.00032 1.86069 A23 1.95959 0.00008 -0.00295 0.00029 -0.00266 1.95693 A24 1.92974 -0.00002 0.00112 -0.00084 0.00027 1.93001 A25 1.92574 -0.00017 0.00283 -0.00040 0.00244 1.92818 A26 1.89210 0.00001 -0.00031 -0.00035 -0.00066 1.89144 A27 1.89865 0.00014 0.00082 0.00096 0.00179 1.90043 A28 1.85458 -0.00004 -0.00147 0.00037 -0.00110 1.85348 A29 1.90687 -0.00066 -0.00230 -0.00101 -0.00332 1.90356 A30 1.88806 0.00069 0.00202 0.00164 0.00366 1.89172 A31 1.98762 -0.00002 0.00089 -0.00088 0.00001 1.98762 A32 1.87447 -0.00011 -0.00033 -0.00013 -0.00046 1.87401 A33 1.90525 0.00003 -0.00123 0.00025 -0.00099 1.90426 A34 1.89826 0.00007 0.00094 0.00019 0.00113 1.89939 A35 1.93310 -0.00038 0.00074 -0.00048 0.00026 1.93336 A36 1.90329 0.00003 0.00018 -0.00018 0.00000 1.90330 A37 1.90561 -0.00000 0.00011 -0.00004 0.00006 1.90567 A38 1.98502 0.00019 -0.00107 -0.00064 -0.00170 1.98331 A39 1.87860 0.00020 0.00075 0.00125 0.00200 1.88059 A40 1.85528 -0.00003 -0.00073 0.00016 -0.00057 1.85471 A41 1.91902 -0.00011 -0.00062 0.00083 0.00021 1.91923 A42 1.92150 -0.00007 0.00318 -0.00053 0.00264 1.92414 A43 1.85286 -0.00006 -0.00008 0.00108 0.00100 1.85386 D1 -2.20163 -0.00031 -0.03775 -0.01433 -0.05219 -2.25382 D2 0.70081 0.00006 -0.07818 -0.02713 -0.10523 0.59558 D3 1.96967 -0.00070 -0.04558 -0.01643 -0.06212 1.90756 D4 -1.41107 -0.00032 -0.08601 -0.02923 -0.11516 -1.52623 D5 -0.12935 -0.00046 -0.04041 -0.01431 -0.05479 -0.18415 D6 2.77309 -0.00008 -0.08085 -0.02710 -0.10784 2.66525 D7 2.44029 0.00117 0.05072 0.06461 0.11531 2.55561 D8 -0.69679 -0.00022 0.05072 0.06081 0.11152 -0.58527 D9 -1.72089 0.00111 0.05268 0.06349 0.11618 -1.60471 D10 1.42522 -0.00028 0.05268 0.05969 0.11239 1.53760 D11 0.41249 0.00057 0.04929 0.05756 0.10685 0.51934 D12 -2.72459 -0.00082 0.04929 0.05377 0.10306 -2.62154 D13 -3.10824 0.00070 0.02419 0.00647 0.03066 -3.07758 D14 -0.97980 0.00044 0.02108 0.00478 0.02582 -0.95398 D15 1.02031 0.00047 0.01572 0.00290 0.01861 1.03892 D16 1.09923 -0.00054 0.01911 0.00563 0.02475 1.12398 D17 -3.05551 -0.00080 0.01600 0.00394 0.01991 -3.03560 D18 -1.05541 -0.00077 0.01064 0.00206 0.01270 -1.04270 D19 -1.04175 0.00052 0.02252 0.01105 0.03360 -1.00814 D20 1.08670 0.00026 0.01941 0.00935 0.02876 1.11546 D21 3.08680 0.00029 0.01405 0.00748 0.02155 3.10836 D22 3.01142 0.00071 -0.00734 -0.00619 -0.01356 2.99786 D23 -0.13689 0.00050 -0.01149 -0.00704 -0.01854 -0.15544 D24 0.11663 0.00046 0.03437 0.00797 0.04235 0.15898 D25 -3.03168 0.00025 0.03022 0.00712 0.03737 -2.99431 D26 3.12916 -0.00098 -0.00912 0.00161 -0.00751 3.12165 D27 -0.01690 0.00039 -0.00913 0.00537 -0.00375 -0.02065 D28 3.08456 -0.00011 -0.02057 0.00502 -0.01558 3.06898 D29 0.96901 -0.00016 -0.01893 0.00586 -0.01309 0.95591 D30 -1.07753 -0.00000 -0.01953 0.00617 -0.01340 -1.09092 D31 0.99180 -0.00004 -0.01556 0.00763 -0.00793 0.98387 D32 -1.12375 -0.00009 -0.01392 0.00847 -0.00545 -1.12919 D33 3.11290 0.00007 -0.01452 0.00878 -0.00575 3.10715 D34 -1.06290 0.00004 -0.01311 0.00770 -0.00537 -1.06827 D35 3.10474 -0.00001 -0.01146 0.00854 -0.00289 3.10185 D36 1.05820 0.00015 -0.01207 0.00885 -0.00319 1.05501 D37 2.12696 -0.00020 -0.00349 -0.00237 -0.00586 2.12110 D38 -2.12079 -0.00031 -0.00402 -0.00216 -0.00619 -2.12698 D39 -0.00826 0.00027 -0.00080 -0.00132 -0.00212 -0.01039 D40 -1.00797 0.00002 0.00061 -0.00152 -0.00090 -1.00887 D41 1.02746 -0.00009 0.00009 -0.00131 -0.00122 1.02624 D42 3.13999 0.00048 0.00331 -0.00047 0.00284 -3.14035 D43 -3.12419 -0.00007 -0.00649 0.00218 -0.00431 -3.12850 D44 0.96178 -0.00007 -0.00577 0.00346 -0.00232 0.95946 D45 -1.05852 -0.00005 -0.00506 0.00339 -0.00167 -1.06019 D46 -0.98718 -0.00004 -0.00724 0.00107 -0.00617 -0.99335 D47 3.09879 -0.00004 -0.00652 0.00234 -0.00418 3.09462 D48 1.07849 -0.00001 -0.00581 0.00228 -0.00353 1.07496 D49 1.02247 -0.00000 -0.00870 0.00182 -0.00688 1.01558 D50 -1.17474 -0.00001 -0.00799 0.00310 -0.00489 -1.17963 D51 3.08814 0.00002 -0.00728 0.00303 -0.00424 3.08390 D52 2.85769 0.00058 -0.04259 0.00134 -0.04125 2.81644 D53 -1.39006 0.00040 -0.04119 0.00284 -0.03835 -1.42841 D54 -1.27478 0.00047 -0.04257 0.00026 -0.04230 -1.31708 D55 0.76066 0.00030 -0.04116 0.00176 -0.03940 0.72125 D56 0.77568 0.00068 -0.04360 0.00091 -0.04270 0.73298 D57 2.81111 0.00050 -0.04220 0.00240 -0.03980 2.77131 Item Value Threshold Converged? Maximum Force 0.001603 0.002500 YES RMS Force 0.000498 0.001667 YES Maximum Displacement 0.260229 0.010000 NO RMS Displacement 0.063873 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454311 0.000000 3 C 1.523927 2.397276 0.000000 4 C 1.549014 2.478321 2.533745 0.000000 5 C 2.472122 1.372028 3.540676 3.473134 0.000000 6 O 2.389669 3.529875 1.347331 3.241147 4.465723 7 O 2.425799 2.752976 1.213521 3.263414 3.978272 8 C 2.602356 3.867043 3.131293 1.532674 4.793976 9 C 3.817150 2.445546 4.646172 4.751269 1.521840 10 O 2.815871 2.279069 4.033985 3.730992 1.224210 11 C 3.952699 5.017199 4.549190 2.543399 5.898198 12 N 5.070785 6.286246 5.461105 3.836691 7.147785 13 H 1.091790 2.063395 2.161328 2.173327 2.519011 14 H 2.105184 1.011646 2.504749 2.973139 2.069983 15 H 2.128863 2.633294 3.444627 1.097055 3.267820 16 H 2.160778 2.708587 2.751333 1.098581 3.884416 17 H 3.222342 4.214778 1.877369 4.024635 5.204581 18 H 2.829493 4.156826 3.470405 2.175702 4.848878 19 H 2.886506 4.228603 2.838471 2.175447 5.306268 20 H 4.487795 3.166235 5.509693 5.176727 2.144800 21 H 4.410899 3.161585 5.078869 5.545431 2.136696 22 H 4.008408 2.561805 4.600400 4.876616 2.205130 23 H 4.225181 5.118562 4.695722 2.740689 6.125972 24 H 4.213530 5.106963 5.113058 2.784983 5.783306 25 H 5.898939 7.029710 6.399052 4.568472 7.828831 26 H 5.397784 6.645679 5.519041 4.229800 7.636916 6 7 8 9 10 6 O 0.000000 7 O 2.252284 0.000000 8 C 3.242637 4.004811 0.000000 9 C 5.686360 4.755495 6.175690 0.000000 10 O 4.666342 4.741449 4.808855 2.406883 0.000000 11 C 4.720529 5.262726 1.532987 7.195588 5.903868 12 N 5.302925 6.227346 2.470288 8.516437 7.033017 13 H 2.497834 3.245455 2.837538 4.007360 2.373982 14 H 3.797939 2.378317 4.377324 2.578667 3.170290 15 H 4.164374 4.167601 2.167332 4.508627 3.368209 16 H 3.682595 3.075387 2.175346 4.921159 4.416521 17 H 0.977778 2.290679 3.973737 6.295549 5.509898 18 H 3.286197 4.535936 1.096715 6.328406 4.596525 19 H 2.721196 3.605128 1.098142 6.648752 5.433909 20 H 6.552984 5.676097 6.610256 1.093889 2.720078 21 H 5.977190 5.195029 6.885472 1.094725 2.715679 22 H 5.774667 4.432876 6.359160 1.094486 3.315439 23 H 5.070089 5.172720 2.163192 7.282819 6.334123 24 H 5.380382 5.878953 2.158448 7.050035 5.671163 25 H 6.300620 7.142424 3.336795 9.163574 7.678648 26 H 5.297410 6.161357 2.858026 8.977003 7.631880 11 12 13 14 15 11 C 0.000000 12 N 1.468229 0.000000 13 H 4.234300 5.191421 0.000000 14 H 5.464104 6.758733 2.923605 0.000000 15 H 2.761482 4.120912 2.473903 3.277838 0.000000 16 H 2.808340 4.163063 3.064286 2.833857 1.762687 17 H 5.365947 5.850476 3.442127 4.291714 5.013048 18 H 2.147699 2.676742 2.625716 4.842852 2.542553 19 H 2.155416 2.695291 3.225156 4.577597 3.080402 20 H 7.466136 8.820357 4.628266 3.379843 4.713150 21 H 8.016267 9.272610 4.430772 3.306079 5.369102 22 H 7.343355 8.704877 4.454544 2.252542 4.773508 23 H 1.105775 2.163382 4.749699 5.377971 3.030656 24 H 1.097018 2.083560 4.378100 5.656835 2.551836 25 H 2.052199 1.017633 6.010851 7.511439 4.674688 26 H 2.056006 1.018244 5.629375 7.002270 4.712503 16 17 18 19 20 16 H 0.000000 17 H 4.282186 0.000000 18 H 3.086212 4.113418 0.000000 19 H 2.523049 3.253394 1.755153 0.000000 20 H 5.348725 7.226342 6.746904 7.217073 0.000000 21 H 5.802145 6.533016 6.928045 7.296181 1.763561 22 H 4.808535 6.264229 6.679806 6.724205 1.782766 23 H 2.550932 5.607938 3.060202 2.530548 7.548763 24 H 3.166848 6.129693 2.478831 3.059480 7.167560 25 H 4.839564 6.862735 3.511566 3.677283 9.371009 26 H 4.385065 5.688123 3.232658 2.691808 9.363283 21 22 23 24 25 21 H 0.000000 22 H 1.780348 0.000000 23 H 8.177153 7.275148 0.000000 24 H 7.900498 7.296695 1.762319 0.000000 25 H 9.963231 9.366996 2.560802 2.268055 0.000000 26 H 9.725841 9.068464 2.368657 2.917077 1.628253 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409917 0.214432 0.171130 2 7 0 -1.669615 -0.156529 -0.453828 3 6 0 -0.255335 1.722158 0.012312 4 6 0 0.778956 -0.538745 -0.475978 5 6 0 -2.607199 -0.918121 0.196843 6 8 0 0.379185 2.288761 1.057130 7 8 0 -0.654804 2.355456 -0.942670 8 6 0 2.144453 -0.283012 0.171406 9 6 0 -3.944290 -1.052355 -0.517417 10 8 0 -2.385805 -1.464142 1.269940 11 6 0 3.250525 -1.138620 -0.456755 12 7 0 4.540502 -0.883552 0.196388 13 1 0 -0.478797 -0.050867 1.227954 14 1 0 -1.935359 0.378294 -1.270388 15 1 0 0.529089 -1.605038 -0.411837 16 1 0 0.806690 -0.282816 -1.543972 17 1 0 0.447159 3.243716 0.858408 18 1 0 2.108268 -0.499376 1.245957 19 1 0 2.419975 0.776182 0.081331 20 1 0 -4.147974 -2.111775 -0.698349 21 1 0 -4.729679 -0.677244 0.146570 22 1 0 -3.995839 -0.510387 -1.466897 23 1 0 3.264606 -0.965370 -1.548782 24 1 0 3.008897 -2.199536 -0.317029 25 1 0 5.185238 -1.646510 0.002000 26 1 0 4.969761 -0.043721 -0.187331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340404 0.4531738 0.3724233 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.3490501567 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.372023476 A.U. after 13 cycles Convg = 0.5226D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001227118 RMS 0.000381228 Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00160 0.00228 0.00234 0.00443 Eigenvalues --- 0.00790 0.01502 0.02259 0.02428 0.03022 Eigenvalues --- 0.03360 0.03464 0.03879 0.04318 0.04352 Eigenvalues --- 0.04687 0.04738 0.05027 0.05491 0.05571 Eigenvalues --- 0.06467 0.07077 0.07453 0.08073 0.08250 Eigenvalues --- 0.08786 0.09178 0.12230 0.12580 0.12778 Eigenvalues --- 0.15626 0.15762 0.15959 0.15966 0.16028 Eigenvalues --- 0.16286 0.16684 0.18249 0.19665 0.21760 Eigenvalues --- 0.21981 0.21997 0.23433 0.24883 0.25409 Eigenvalues --- 0.26095 0.26974 0.27853 0.28271 0.29623 Eigenvalues --- 0.33832 0.34251 0.34265 0.34419 0.34446 Eigenvalues --- 0.34548 0.34569 0.34653 0.34685 0.34845 Eigenvalues --- 0.35906 0.36494 0.39037 0.43792 0.44060 Eigenvalues --- 0.45351 0.52014 0.62793 0.64175 0.72458 Eigenvalues --- 0.93472 1.014461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.214 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56765 -0.56765 Cosine: 0.826 > 0.500 Length: 1.214 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.09664100 RMS(Int)= 0.00382843 Iteration 2 RMS(Cart)= 0.00525203 RMS(Int)= 0.00007807 Iteration 3 RMS(Cart)= 0.00001621 RMS(Int)= 0.00007728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74825 0.00053 0.00061 0.00291 0.00351 2.75176 R2 2.87980 -0.00009 -0.00101 -0.00020 -0.00122 2.87859 R3 2.92721 0.00021 0.00189 -0.00129 0.00060 2.92781 R4 2.06318 0.00036 0.00158 0.00190 0.00349 2.06667 R5 2.59276 -0.00107 -0.00044 0.00040 -0.00003 2.59273 R6 1.91173 0.00012 0.00069 0.00046 0.00115 1.91289 R7 2.54609 0.00123 0.00029 0.00076 0.00106 2.54714 R8 2.29322 0.00021 -0.00011 0.00052 0.00041 2.29363 R9 2.89633 0.00025 -0.00029 0.00060 0.00032 2.89665 R10 2.07313 -0.00012 -0.00000 -0.00018 -0.00018 2.07295 R11 2.07602 0.00008 0.00052 -0.00054 -0.00002 2.07600 R12 2.87586 -0.00024 -0.00052 -0.00064 -0.00117 2.87470 R13 2.31342 0.00068 0.00028 0.00000 0.00029 2.31371 R14 1.84773 -0.00071 -0.00075 -0.00228 -0.00303 1.84470 R15 2.89693 -0.00022 0.00009 -0.00004 0.00005 2.89697 R16 2.07249 -0.00007 -0.00001 0.00033 0.00032 2.07281 R17 2.07519 0.00020 -0.00083 -0.00118 -0.00200 2.07318 R18 2.06715 0.00015 0.00045 0.00013 0.00058 2.06773 R19 2.06873 -0.00010 -0.00024 -0.00023 -0.00047 2.06826 R20 2.06828 -0.00006 -0.00014 -0.00009 -0.00023 2.06805 R21 2.77455 -0.00005 0.00109 0.00078 0.00188 2.77642 R22 2.08961 0.00007 -0.00023 -0.00025 -0.00048 2.08913 R23 2.07306 0.00010 -0.00005 0.00020 0.00015 2.07321 R24 1.92305 0.00012 -0.00009 0.00007 -0.00002 1.92303 R25 1.92420 0.00019 -0.00009 0.00008 -0.00001 1.92419 A1 1.87072 0.00090 0.00142 -0.01000 -0.00867 1.86205 A2 1.94040 -0.00002 -0.00289 0.00255 -0.00036 1.94004 A3 1.87479 -0.00015 0.00523 0.00178 0.00695 1.88174 A4 1.93871 -0.00038 0.00525 0.01947 0.02477 1.96348 A5 1.92590 -0.00037 -0.00422 -0.00888 -0.01304 1.91286 A6 1.91202 0.00005 -0.00472 -0.00566 -0.01030 1.90173 A7 2.12905 -0.00032 -0.00411 -0.00337 -0.00792 2.12113 A8 2.02589 -0.00021 -0.00349 -0.00145 -0.00537 2.02052 A9 2.09063 0.00065 0.00042 0.00348 0.00340 2.09403 A10 1.96386 0.00110 -0.00044 -0.00278 -0.00323 1.96063 A11 2.17116 -0.00092 0.00259 0.00464 0.00722 2.17837 A12 2.14816 -0.00018 -0.00214 -0.00187 -0.00402 2.14415 A13 2.01109 -0.00030 0.00391 0.00266 0.00652 2.01760 A14 1.84769 0.00022 -0.00455 -0.00548 -0.01001 1.83768 A15 1.88833 0.00020 0.00052 0.00467 0.00509 1.89342 A16 1.91814 -0.00009 -0.00149 -0.00258 -0.00404 1.91409 A17 1.92758 0.00007 0.00280 0.00141 0.00413 1.93172 A18 1.86400 -0.00008 -0.00183 -0.00114 -0.00295 1.86105 A19 2.01173 -0.00004 0.00118 0.00001 0.00118 2.01290 A20 2.14087 -0.00011 -0.00175 -0.00162 -0.00338 2.13749 A21 2.13052 0.00015 0.00055 0.00159 0.00213 2.13266 A22 1.86069 -0.00006 -0.00018 0.00083 0.00065 1.86134 A23 1.95693 0.00032 -0.00151 0.00120 -0.00032 1.95661 A24 1.93001 -0.00018 0.00015 -0.00230 -0.00215 1.92786 A25 1.92818 -0.00020 0.00138 -0.00223 -0.00085 1.92733 A26 1.89144 0.00001 -0.00038 -0.00015 -0.00053 1.89091 A27 1.90043 0.00000 0.00101 0.00109 0.00211 1.90254 A28 1.85348 0.00004 -0.00063 0.00254 0.00191 1.85539 A29 1.90356 -0.00029 -0.00188 -0.00227 -0.00416 1.89939 A30 1.89172 0.00034 0.00207 0.00316 0.00524 1.89696 A31 1.98762 -0.00012 0.00001 -0.00144 -0.00145 1.98617 A32 1.87401 -0.00009 -0.00026 -0.00006 -0.00032 1.87369 A33 1.90426 -0.00001 -0.00056 -0.00179 -0.00237 1.90189 A34 1.89939 0.00018 0.00064 0.00253 0.00316 1.90254 A35 1.93336 -0.00024 0.00015 -0.00101 -0.00086 1.93250 A36 1.90330 0.00002 0.00000 0.00057 0.00057 1.90387 A37 1.90567 0.00004 0.00003 -0.00015 -0.00012 1.90555 A38 1.98331 0.00013 -0.00097 -0.00122 -0.00219 1.98112 A39 1.88059 0.00006 0.00113 0.00140 0.00254 1.88313 A40 1.85471 -0.00001 -0.00032 0.00051 0.00018 1.85489 A41 1.91923 -0.00002 0.00012 0.00003 0.00015 1.91937 A42 1.92414 -0.00031 0.00150 -0.00362 -0.00212 1.92201 A43 1.85386 -0.00004 0.00057 -0.00167 -0.00111 1.85275 D1 -2.25382 -0.00050 -0.02962 -0.08812 -0.11784 -2.37166 D2 0.59558 0.00003 -0.05974 -0.09256 -0.15222 0.44336 D3 1.90756 -0.00060 -0.03526 -0.10714 -0.14247 1.76508 D4 -1.52623 -0.00007 -0.06537 -0.11159 -0.17686 -1.70309 D5 -0.18415 -0.00055 -0.03110 -0.10284 -0.13403 -0.31818 D6 2.66525 -0.00001 -0.06121 -0.10729 -0.16842 2.49684 D7 2.55561 0.00073 0.06546 -0.05248 0.01301 2.56862 D8 -0.58527 -0.00055 0.06331 -0.04244 0.02090 -0.56437 D9 -1.60471 0.00105 0.06595 -0.04408 0.02188 -1.58282 D10 1.53760 -0.00022 0.06380 -0.03405 0.02977 1.56738 D11 0.51934 0.00060 0.06065 -0.04417 0.01643 0.53576 D12 -2.62154 -0.00067 0.05850 -0.03414 0.02432 -2.59722 D13 -3.07758 0.00043 0.01741 0.04113 0.05858 -3.01900 D14 -0.95398 0.00029 0.01466 0.03552 0.05019 -0.90379 D15 1.03892 0.00039 0.01056 0.03367 0.04424 1.08316 D16 1.12398 -0.00043 0.01405 0.03918 0.05322 1.17720 D17 -3.03560 -0.00058 0.01130 0.03357 0.04483 -2.99076 D18 -1.04270 -0.00048 0.00721 0.03172 0.03889 -1.00382 D19 -1.00814 0.00025 0.01907 0.04131 0.06042 -0.94772 D20 1.11546 0.00011 0.01633 0.03570 0.05203 1.16749 D21 3.10836 0.00021 0.01223 0.03385 0.04608 -3.12875 D22 2.99786 0.00070 -0.00770 0.01817 0.01040 3.00826 D23 -0.15544 0.00050 -0.01053 0.01565 0.00507 -0.15037 D24 0.15898 0.00029 0.02404 0.02363 0.04773 0.20671 D25 -2.99431 0.00010 0.02121 0.02111 0.04239 -2.95192 D26 3.12165 -0.00088 -0.00426 0.01451 0.01023 3.13188 D27 -0.02065 0.00038 -0.00213 0.00463 0.00252 -0.01813 D28 3.06898 -0.00003 -0.00884 -0.01616 -0.02502 3.04396 D29 0.95591 -0.00014 -0.00743 -0.01518 -0.02263 0.93329 D30 -1.09092 0.00005 -0.00760 -0.01552 -0.02314 -1.11407 D31 0.98387 -0.00004 -0.00450 -0.00893 -0.01343 0.97044 D32 -1.12919 -0.00015 -0.00309 -0.00794 -0.01104 -1.14023 D33 3.10715 0.00004 -0.00326 -0.00829 -0.01155 3.09560 D34 -1.06827 0.00008 -0.00305 -0.00681 -0.00983 -1.07810 D35 3.10185 -0.00003 -0.00164 -0.00582 -0.00744 3.09441 D36 1.05501 0.00015 -0.00181 -0.00616 -0.00796 1.04706 D37 2.12110 -0.00015 -0.00333 -0.01026 -0.01359 2.10751 D38 -2.12698 -0.00022 -0.00351 -0.00983 -0.01335 -2.14033 D39 -0.01039 0.00017 -0.00121 -0.00527 -0.00649 -0.01687 D40 -1.00887 0.00004 -0.00051 -0.00773 -0.00822 -1.01709 D41 1.02624 -0.00003 -0.00069 -0.00729 -0.00799 1.01825 D42 -3.14035 0.00036 0.00161 -0.00274 -0.00113 -3.14148 D43 -3.12850 -0.00002 -0.00245 -0.00739 -0.00984 -3.13834 D44 0.95946 -0.00004 -0.00132 -0.00553 -0.00685 0.95261 D45 -1.06019 -0.00006 -0.00095 -0.00637 -0.00732 -1.06751 D46 -0.99335 -0.00003 -0.00350 -0.00961 -0.01311 -1.00646 D47 3.09462 -0.00005 -0.00237 -0.00775 -0.01013 3.08449 D48 1.07496 -0.00007 -0.00200 -0.00859 -0.01059 1.06437 D49 1.01558 0.00003 -0.00391 -0.00612 -0.01002 1.00556 D50 -1.17963 0.00001 -0.00278 -0.00426 -0.00704 -1.18667 D51 3.08390 -0.00001 -0.00241 -0.00510 -0.00750 3.07639 D52 2.81644 0.00069 -0.02341 0.05825 0.03483 2.85127 D53 -1.42841 0.00044 -0.02177 0.05408 0.03231 -1.39610 D54 -1.31708 0.00063 -0.02401 0.05732 0.03331 -1.28377 D55 0.72125 0.00038 -0.02237 0.05315 0.03079 0.75204 D56 0.73298 0.00074 -0.02424 0.05816 0.03392 0.76690 D57 2.77131 0.00049 -0.02259 0.05399 0.03139 2.80271 Item Value Threshold Converged? Maximum Force 0.001227 0.002500 YES RMS Force 0.000381 0.001667 YES Maximum Displacement 0.438702 0.010000 NO RMS Displacement 0.096851 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456171 0.000000 3 C 1.523283 2.390548 0.000000 4 C 1.549331 2.479792 2.554812 0.000000 5 C 2.468304 1.372011 3.572772 3.402405 0.000000 6 O 2.387005 3.527478 1.347891 3.248814 4.512497 7 O 2.429919 2.743979 1.213736 3.305002 4.011959 8 C 2.608130 3.869606 3.195141 1.532842 4.716720 9 C 3.816634 2.445910 4.674461 4.707479 1.521223 10 O 2.803764 2.277084 4.084076 3.595500 1.224362 11 C 3.955200 5.012692 4.613522 2.543289 5.780694 12 N 5.076017 6.284472 5.537633 3.837165 7.038068 13 H 1.093635 2.071461 2.152681 2.167388 2.535792 14 H 2.103960 1.012256 2.450060 3.048802 2.072445 15 H 2.121359 2.602935 3.450875 1.096958 3.129971 16 H 2.164852 2.734183 2.764823 1.098570 3.842963 17 H 3.219286 4.208131 1.877127 4.042675 5.255491 18 H 2.825748 4.137739 3.525572 2.174422 4.751087 19 H 2.902663 4.255173 2.926678 2.174182 5.278749 20 H 4.477372 3.159433 5.516954 5.097148 2.141429 21 H 4.419408 3.169478 5.149757 5.502455 2.139843 22 H 4.010381 2.561072 4.606203 4.880370 2.203484 23 H 4.230743 5.126433 4.759804 2.737863 6.022878 24 H 4.208905 5.083638 5.161829 2.788079 5.623851 25 H 5.907876 7.027479 6.472931 4.573424 7.707296 26 H 5.388922 6.641589 5.583238 4.214691 7.539214 6 7 8 9 10 6 O 0.000000 7 O 2.250519 0.000000 8 C 3.291777 4.100761 0.000000 9 C 5.725787 4.789951 6.123215 0.000000 10 O 4.746053 4.791920 4.651914 2.407853 0.000000 11 C 4.772759 5.370131 1.533012 7.106237 5.677093 12 N 5.370907 6.351685 2.470385 8.431027 6.815978 13 H 2.485605 3.237759 2.810972 4.012830 2.404704 14 H 3.736281 2.318323 4.448719 2.587206 3.168853 15 H 4.175197 4.181066 2.164454 4.396312 3.147426 16 H 3.672364 3.123019 2.178479 4.915421 4.307912 17 H 0.976175 2.287557 4.049087 6.340703 5.598722 18 H 3.345811 4.611632 1.096882 6.244426 4.424756 19 H 2.781236 3.738526 1.097082 6.648891 5.341574 20 H 6.582518 5.675790 6.516985 1.094195 2.720567 21 H 6.057880 5.290154 6.830330 1.094479 2.718898 22 H 5.781960 4.442453 6.361249 1.094365 3.315128 23 H 5.113665 5.289690 2.163451 7.215283 6.121220 24 H 5.425485 5.961415 2.158440 6.912513 5.387315 25 H 6.369386 7.260604 3.341364 9.062862 7.442029 26 H 5.342332 6.285410 2.841223 8.910604 7.433638 11 12 13 14 15 11 C 0.000000 12 N 1.469221 0.000000 13 H 4.207453 5.160812 0.000000 14 H 5.560596 6.847495 2.899804 0.000000 15 H 2.751714 4.116528 2.478687 3.331649 0.000000 16 H 2.816226 4.167587 3.063712 2.964546 1.760668 17 H 5.452507 5.962231 3.426056 4.217902 5.028450 18 H 2.147449 2.681916 2.585742 4.869844 2.541718 19 H 2.156210 2.691946 3.201310 4.661912 3.076812 20 H 7.316726 8.676432 4.652479 3.389928 4.569200 21 H 7.916527 9.175226 4.422529 3.312399 5.239302 22 H 7.335027 8.698185 4.450355 2.262663 4.723949 23 H 1.105520 2.162552 4.729610 5.505463 3.013348 24 H 1.097097 2.086342 4.350611 5.739286 2.545322 25 H 2.053171 1.017623 5.991328 7.606912 4.678027 26 H 2.055431 1.018239 5.580302 7.089050 4.695876 16 17 18 19 20 16 H 0.000000 17 H 4.283510 0.000000 18 H 3.087379 4.194919 0.000000 19 H 2.522579 3.352035 1.755697 0.000000 20 H 5.287191 7.256464 6.640286 7.170845 0.000000 21 H 5.812193 6.633238 6.825775 7.312302 1.763402 22 H 4.859031 6.270595 6.642743 6.768461 1.781410 23 H 2.557311 5.687550 3.059972 2.534898 7.405946 24 H 3.180972 6.202577 2.474364 3.059511 6.972571 25 H 4.843573 6.972134 3.528250 3.672551 9.206856 26 H 4.375765 5.784466 3.219763 2.667397 9.234430 21 22 23 24 25 21 H 0.000000 22 H 1.782058 0.000000 23 H 8.111767 7.295468 0.000000 24 H 7.734558 7.250628 1.762299 0.000000 25 H 9.843841 9.352782 2.547769 2.281680 0.000000 26 H 9.660157 9.077657 2.374056 2.921985 1.627562 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417431 0.282055 0.170901 2 7 0 -1.688832 -0.104610 -0.424466 3 6 0 -0.306133 1.793874 0.021206 4 6 0 0.763139 -0.468196 -0.495285 5 6 0 -2.526613 -0.999922 0.191125 6 8 0 0.358530 2.362611 1.046667 7 8 0 -0.764215 2.434291 -0.902472 8 6 0 2.132524 -0.265682 0.163030 9 6 0 -3.892187 -1.166005 -0.458294 10 8 0 -2.194355 -1.636037 1.183106 11 6 0 3.214012 -1.147170 -0.472178 12 7 0 4.511128 -0.932482 0.183573 13 1 0 -0.451457 0.020015 1.232134 14 1 0 -2.049448 0.518975 -1.135635 15 1 0 0.489055 -1.529718 -0.458327 16 1 0 0.798193 -0.189321 -1.557291 17 1 0 0.388650 3.320923 0.863230 18 1 0 2.081598 -0.499306 1.233532 19 1 0 2.440235 0.784919 0.091333 20 1 0 -4.019349 -2.212811 -0.750340 21 1 0 -4.663547 -0.938139 0.283975 22 1 0 -4.043793 -0.530747 -1.336416 23 1 0 3.235287 -0.964166 -1.562239 24 1 0 2.941288 -2.201912 -0.342711 25 1 0 5.145698 -1.694997 -0.043245 26 1 0 4.947973 -0.084726 -0.173198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1656824 0.4683416 0.3723868 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.1442224973 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.372168949 A.U. after 13 cycles Convg = 0.3870D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002832234 RMS 0.000655564 Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.46D-01 RLast= 4.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00228 0.00233 0.00376 0.00444 Eigenvalues --- 0.00635 0.01498 0.02115 0.02651 0.03012 Eigenvalues --- 0.03360 0.03470 0.03882 0.04335 0.04374 Eigenvalues --- 0.04704 0.04739 0.04959 0.05492 0.05719 Eigenvalues --- 0.06048 0.07283 0.07315 0.08067 0.08213 Eigenvalues --- 0.08818 0.09171 0.12227 0.12626 0.12793 Eigenvalues --- 0.15638 0.15746 0.15959 0.15971 0.16041 Eigenvalues --- 0.16311 0.16685 0.18327 0.19704 0.21772 Eigenvalues --- 0.21970 0.22055 0.23525 0.24980 0.25435 Eigenvalues --- 0.26884 0.27281 0.28105 0.28889 0.29245 Eigenvalues --- 0.33732 0.34250 0.34267 0.34422 0.34466 Eigenvalues --- 0.34546 0.34561 0.34652 0.34684 0.34826 Eigenvalues --- 0.36038 0.37259 0.39059 0.43800 0.44061 Eigenvalues --- 0.45293 0.51046 0.62794 0.63809 0.72838 Eigenvalues --- 0.93453 1.013821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.450 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.67412 0.32588 Cosine: 0.985 > 0.970 Length: 0.990 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.05540135 RMS(Int)= 0.00216579 Iteration 2 RMS(Cart)= 0.00275590 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00001304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75176 0.00059 -0.00115 0.00394 0.00279 2.75456 R2 2.87859 -0.00072 0.00040 -0.00272 -0.00232 2.87627 R3 2.92781 -0.00086 -0.00020 0.00318 0.00299 2.93080 R4 2.06667 -0.00024 -0.00114 0.00340 0.00226 2.06893 R5 2.59273 -0.00146 0.00001 -0.00272 -0.00271 2.59001 R6 1.91289 -0.00010 -0.00038 0.00140 0.00103 1.91391 R7 2.54714 0.00084 -0.00034 0.00152 0.00117 2.54832 R8 2.29363 0.00014 -0.00013 0.00061 0.00048 2.29410 R9 2.89665 -0.00016 -0.00010 0.00002 -0.00009 2.89657 R10 2.07295 -0.00010 0.00006 -0.00053 -0.00047 2.07248 R11 2.07600 -0.00002 0.00001 0.00067 0.00068 2.07667 R12 2.87470 0.00001 0.00038 -0.00172 -0.00134 2.87336 R13 2.31371 0.00089 -0.00009 0.00134 0.00125 2.31496 R14 1.84470 0.00064 0.00099 -0.00226 -0.00127 1.84343 R15 2.89697 -0.00044 -0.00002 -0.00095 -0.00097 2.89601 R16 2.07281 -0.00014 -0.00010 -0.00004 -0.00014 2.07266 R17 2.07318 0.00110 0.00065 -0.00111 -0.00046 2.07272 R18 2.06773 0.00006 -0.00019 0.00103 0.00084 2.06857 R19 2.06826 -0.00001 0.00015 -0.00068 -0.00053 2.06774 R20 2.06805 -0.00001 0.00007 -0.00031 -0.00023 2.06782 R21 2.77642 -0.00080 -0.00061 0.00038 -0.00023 2.77619 R22 2.08913 0.00032 0.00016 0.00022 0.00037 2.08950 R23 2.07321 -0.00003 -0.00005 0.00009 0.00004 2.07325 R24 1.92303 0.00027 0.00001 0.00029 0.00029 1.92332 R25 1.92419 0.00031 0.00000 0.00042 0.00042 1.92462 A1 1.86205 0.00201 0.00282 0.00060 0.00346 1.86551 A2 1.94004 0.00044 0.00012 -0.00671 -0.00659 1.93345 A3 1.88174 -0.00037 -0.00226 0.01127 0.00901 1.89075 A4 1.96348 -0.00283 -0.00807 0.01338 0.00531 1.96879 A5 1.91286 0.00034 0.00425 -0.00837 -0.00415 1.90871 A6 1.90173 0.00051 0.00336 -0.00997 -0.00662 1.89511 A7 2.12113 -0.00040 0.00258 -0.00803 -0.00540 2.11574 A8 2.02052 0.00019 0.00175 -0.00564 -0.00383 2.01669 A9 2.09403 0.00044 -0.00111 0.00829 0.00724 2.10127 A10 1.96063 0.00110 0.00105 0.00089 0.00194 1.96257 A11 2.17837 -0.00191 -0.00235 0.00377 0.00141 2.17979 A12 2.14415 0.00082 0.00131 -0.00462 -0.00332 2.14083 A13 2.01760 -0.00237 -0.00212 0.00681 0.00470 2.02230 A14 1.83768 0.00096 0.00326 -0.00740 -0.00414 1.83353 A15 1.89342 0.00065 -0.00166 0.00224 0.00058 1.89401 A16 1.91409 0.00060 0.00132 -0.00435 -0.00303 1.91106 A17 1.93172 0.00055 -0.00135 0.00332 0.00198 1.93370 A18 1.86105 -0.00024 0.00096 -0.00175 -0.00080 1.86025 A19 2.01290 -0.00019 -0.00038 0.00166 0.00127 2.01417 A20 2.13749 0.00009 0.00110 -0.00398 -0.00289 2.13460 A21 2.13266 0.00009 -0.00070 0.00218 0.00148 2.13414 A22 1.86134 -0.00026 -0.00021 -0.00153 -0.00174 1.85960 A23 1.95661 0.00023 0.00010 -0.00138 -0.00127 1.95534 A24 1.92786 -0.00011 0.00070 -0.00178 -0.00108 1.92679 A25 1.92733 -0.00014 0.00028 0.00026 0.00053 1.92786 A26 1.89091 0.00008 0.00017 0.00068 0.00086 1.89176 A27 1.90254 -0.00003 -0.00069 0.00191 0.00122 1.90376 A28 1.85539 -0.00003 -0.00062 0.00045 -0.00017 1.85522 A29 1.89939 0.00004 0.00136 -0.00258 -0.00122 1.89817 A30 1.89696 0.00002 -0.00171 0.00396 0.00225 1.89921 A31 1.98617 -0.00009 0.00047 -0.00140 -0.00092 1.98525 A32 1.87369 -0.00007 0.00010 -0.00076 -0.00065 1.87304 A33 1.90189 -0.00003 0.00077 -0.00133 -0.00056 1.90133 A34 1.90254 0.00014 -0.00103 0.00213 0.00110 1.90365 A35 1.93250 -0.00035 0.00028 -0.00200 -0.00172 1.93078 A36 1.90387 -0.00003 -0.00019 0.00080 0.00061 1.90448 A37 1.90555 0.00018 0.00004 0.00107 0.00111 1.90666 A38 1.98112 0.00041 0.00071 0.00046 0.00118 1.98230 A39 1.88313 -0.00020 -0.00083 -0.00051 -0.00134 1.88179 A40 1.85489 0.00001 -0.00006 0.00032 0.00026 1.85515 A41 1.91937 -0.00023 -0.00005 -0.00107 -0.00112 1.91825 A42 1.92201 -0.00043 0.00069 -0.00291 -0.00222 1.91979 A43 1.85275 0.00011 0.00036 -0.00025 0.00011 1.85286 D1 -2.37166 -0.00161 0.03840 -0.08950 -0.05111 -2.42277 D2 0.44336 -0.00072 0.04961 -0.10581 -0.05622 0.38713 D3 1.76508 0.00030 0.04643 -0.10231 -0.05589 1.70919 D4 -1.70309 0.00118 0.05763 -0.11862 -0.06101 -1.76409 D5 -0.31818 -0.00035 0.04368 -0.09324 -0.04953 -0.36771 D6 2.49684 0.00053 0.05488 -0.10955 -0.05464 2.44220 D7 2.56862 0.00149 -0.00424 0.13889 0.13463 2.70325 D8 -0.56437 0.00004 -0.00681 0.13398 0.12713 -0.43723 D9 -1.58282 0.00166 -0.00713 0.13917 0.13205 -1.45078 D10 1.56738 0.00021 -0.00970 0.13426 0.12455 1.69193 D11 0.53576 0.00065 -0.00535 0.12957 0.12425 0.66001 D12 -2.59722 -0.00080 -0.00792 0.12465 0.11675 -2.48047 D13 -3.01900 -0.00006 -0.01909 0.02897 0.00986 -3.00914 D14 -0.90379 -0.00005 -0.01636 0.02225 0.00587 -0.89791 D15 1.08316 0.00043 -0.01442 0.01765 0.00321 1.08637 D16 1.17720 -0.00101 -0.01734 0.02377 0.00644 1.18364 D17 -2.99076 -0.00100 -0.01461 0.01705 0.00245 -2.98832 D18 -1.00382 -0.00052 -0.01267 0.01244 -0.00021 -1.00403 D19 -0.94772 0.00007 -0.01969 0.03253 0.01284 -0.93488 D20 1.16749 0.00008 -0.01696 0.02580 0.00886 1.17635 D21 -3.12875 0.00056 -0.01502 0.02120 0.00619 -3.12255 D22 3.00826 0.00051 -0.00339 0.00697 0.00358 3.01184 D23 -0.15037 0.00031 -0.00165 -0.00219 -0.00384 -0.15421 D24 0.20671 -0.00036 -0.01555 0.02666 0.01110 0.21781 D25 -2.95192 -0.00056 -0.01381 0.01750 0.00369 -2.94823 D26 3.13188 -0.00113 -0.00333 0.00092 -0.00240 3.12948 D27 -0.01813 0.00027 -0.00082 0.00577 0.00494 -0.01319 D28 3.04396 0.00031 0.00815 0.00197 0.01012 3.05408 D29 0.93329 0.00013 0.00737 0.00327 0.01064 0.94393 D30 -1.11407 0.00033 0.00754 0.00365 0.01119 -1.10288 D31 0.97044 0.00021 0.00438 0.01022 0.01460 0.98504 D32 -1.14023 0.00004 0.00360 0.01152 0.01512 -1.12511 D33 3.09560 0.00023 0.00377 0.01190 0.01567 3.11127 D34 -1.07810 -0.00019 0.00321 0.01304 0.01624 -1.06186 D35 3.09441 -0.00037 0.00242 0.01434 0.01676 3.11117 D36 1.04706 -0.00017 0.00259 0.01472 0.01731 1.06436 D37 2.10751 -0.00009 0.00443 -0.01271 -0.00828 2.09923 D38 -2.14033 -0.00015 0.00435 -0.01284 -0.00849 -2.14882 D39 -0.01687 -0.00002 0.00211 -0.00817 -0.00606 -0.02294 D40 -1.01709 0.00011 0.00268 -0.00351 -0.00083 -1.01792 D41 1.01825 0.00005 0.00260 -0.00364 -0.00104 1.01721 D42 -3.14148 0.00018 0.00037 0.00103 0.00140 -3.14008 D43 -3.13834 0.00016 0.00321 0.00157 0.00478 -3.13356 D44 0.95261 -0.00010 0.00223 0.00181 0.00404 0.95665 D45 -1.06751 -0.00019 0.00238 0.00039 0.00278 -1.06473 D46 -1.00646 0.00022 0.00427 -0.00108 0.00319 -1.00327 D47 3.08449 -0.00004 0.00330 -0.00085 0.00245 3.08694 D48 1.06437 -0.00013 0.00345 -0.00226 0.00119 1.06556 D49 1.00556 0.00021 0.00327 0.00083 0.00409 1.00965 D50 -1.18667 -0.00005 0.00229 0.00106 0.00335 -1.18332 D51 3.07639 -0.00014 0.00245 -0.00035 0.00209 3.07848 D52 2.85127 0.00058 -0.01135 0.03318 0.02183 2.87310 D53 -1.39610 0.00033 -0.01053 0.03052 0.01999 -1.37611 D54 -1.28377 0.00057 -0.01086 0.03304 0.02218 -1.26159 D55 0.75204 0.00032 -0.01003 0.03038 0.02034 0.77238 D56 0.76690 0.00069 -0.01105 0.03337 0.02231 0.78921 D57 2.80271 0.00044 -0.01023 0.03071 0.02048 2.82319 Item Value Threshold Converged? Maximum Force 0.002832 0.002500 NO RMS Force 0.000656 0.001667 YES Maximum Displacement 0.241488 0.010000 NO RMS Displacement 0.055488 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457650 0.000000 3 C 1.522054 2.393796 0.000000 4 C 1.550912 2.476705 2.559636 0.000000 5 C 2.464635 1.370577 3.588522 3.366666 0.000000 6 O 2.387999 3.563742 1.348512 3.182754 4.590070 7 O 2.429898 2.718391 1.213988 3.364279 3.985268 8 C 2.613286 3.869885 3.209898 1.532797 4.685319 9 C 3.815173 2.445091 4.692727 4.681926 1.520516 10 O 2.794320 2.274573 4.102763 3.529620 1.225022 11 C 3.958276 5.007566 4.622671 2.541738 5.734598 12 N 5.079284 6.280625 5.551609 3.834968 6.994710 13 H 1.094831 2.080212 2.149462 2.164746 2.548125 14 H 2.103297 1.012800 2.439438 3.069670 2.075779 15 H 2.119348 2.591496 3.451263 1.096711 3.069504 16 H 2.166936 2.731781 2.771973 1.098928 3.807411 17 H 3.218239 4.235162 1.876005 3.994126 5.324671 18 H 2.835191 4.139670 3.548144 2.173546 4.722788 19 H 2.903927 4.257906 2.940956 2.174346 5.258607 20 H 4.471493 3.155161 5.523933 5.056308 2.140242 21 H 4.421731 3.172571 5.187375 5.476600 2.140675 22 H 4.011098 2.560191 4.617992 4.875835 2.202121 23 H 4.231359 5.121164 4.761747 2.738380 5.977631 24 H 4.213928 5.075752 5.171183 2.785927 5.568184 25 H 5.914221 7.024464 6.485186 4.572502 7.663308 26 H 5.379204 6.630499 5.582354 4.205615 7.493226 6 7 8 9 10 6 O 0.000000 7 O 2.249259 0.000000 8 C 3.201476 4.181510 0.000000 9 C 5.813298 4.758724 6.099109 0.000000 10 O 4.835208 4.771263 4.587955 2.408742 0.000000 11 C 4.666938 5.458929 1.532500 7.065864 5.590749 12 N 5.263498 6.447983 2.468388 8.392327 6.732860 13 H 2.519098 3.214916 2.806527 4.020406 2.421192 14 H 3.752431 2.274541 4.468176 2.595042 3.170232 15 H 4.127899 4.221041 2.162012 4.346971 3.044073 16 H 3.589571 3.211504 2.180142 4.891838 4.242437 17 H 0.975501 2.283168 3.987851 6.422281 5.681212 18 H 3.300997 4.675580 1.096807 6.219284 4.366291 19 H 2.653825 3.834654 1.096838 6.638187 5.294448 20 H 6.649553 5.640449 6.476189 1.094641 2.720980 21 H 6.189046 5.268064 6.805452 1.094200 2.721465 22 H 5.851396 4.406778 6.357978 1.094243 3.315220 23 H 4.986014 5.386267 2.163602 7.178028 6.036189 24 H 5.343426 6.036412 2.158818 6.858683 5.287291 25 H 6.263602 7.353803 3.341850 9.020674 7.358290 26 H 5.198091 6.380417 2.828140 8.873104 7.349542 11 12 13 14 15 11 C 0.000000 12 N 1.469097 0.000000 13 H 4.206533 5.156373 0.000000 14 H 5.581564 6.867306 2.894931 0.000000 15 H 2.753597 4.114137 2.475167 3.348876 0.000000 16 H 2.808969 4.163965 3.063053 2.997399 1.760235 17 H 5.370869 5.881203 3.447122 4.223925 4.991632 18 H 2.147582 2.678834 2.585502 4.883646 2.532319 19 H 2.156480 2.692383 3.187926 4.681587 3.075244 20 H 7.253453 8.614969 4.666733 3.395193 4.507593 21 H 7.872343 9.132413 4.425898 3.323067 5.179591 22 H 7.322754 8.687035 4.453648 2.270813 4.703741 23 H 1.105717 2.163409 4.727421 5.531128 3.023366 24 H 1.097117 2.085264 4.356804 5.757665 2.546057 25 H 2.052407 1.017778 5.996003 7.627428 4.681119 26 H 2.053970 1.018463 5.558353 7.102487 4.690411 16 17 18 19 20 16 H 0.000000 17 H 4.218208 0.000000 18 H 3.088275 4.172833 0.000000 19 H 2.531052 3.263769 1.755328 0.000000 20 H 5.238053 7.316863 6.604468 7.141784 0.000000 21 H 5.795268 6.762989 6.795130 7.307428 1.763114 22 H 4.860830 6.333255 6.635038 6.775388 1.781318 23 H 2.550485 5.581192 3.060523 2.534617 7.341249 24 H 3.167876 6.139324 2.476021 3.060193 6.896613 25 H 4.833807 6.888018 3.533896 3.671098 9.140446 26 H 4.371490 5.667406 3.202663 2.652990 9.174061 21 22 23 24 25 21 H 0.000000 22 H 1.782431 0.000000 23 H 8.074345 7.288389 0.000000 24 H 7.670707 7.227465 1.762644 0.000000 25 H 9.795864 9.338838 2.539842 2.286262 0.000000 26 H 9.621945 9.067313 2.378983 2.922587 1.627933 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429384 0.309715 0.185866 2 7 0 -1.704616 -0.077439 -0.404591 3 6 0 -0.313097 1.819895 0.035929 4 6 0 0.742101 -0.452993 -0.485870 5 6 0 -2.507624 -1.015172 0.190653 6 8 0 0.495177 2.368879 0.965333 7 8 0 -0.875233 2.478622 -0.814864 8 6 0 2.118280 -0.271842 0.164348 9 6 0 -3.880989 -1.191340 -0.437680 10 8 0 -2.134852 -1.684432 1.146588 11 6 0 3.184588 -1.156313 -0.490825 12 7 0 4.486860 -0.966652 0.162141 13 1 0 -0.449742 0.051074 1.249513 14 1 0 -2.089551 0.573480 -1.078307 15 1 0 0.454247 -1.510458 -0.444851 16 1 0 0.773764 -0.177549 -1.549247 17 1 0 0.516331 3.327148 0.784014 18 1 0 2.072111 -0.518811 1.231990 19 1 0 2.435644 0.776364 0.104364 20 1 0 -3.983676 -2.227821 -0.774431 21 1 0 -4.643890 -1.020503 0.327872 22 1 0 -4.067505 -0.522920 -1.283727 23 1 0 3.201962 -0.957284 -1.578344 24 1 0 2.901351 -2.209918 -0.375242 25 1 0 5.117574 -1.722409 -0.096517 26 1 0 4.921694 -0.108017 -0.170925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1569037 0.4750130 0.3718105 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 727.9034075468 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.372563369 A.U. after 13 cycles Convg = 0.5713D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002336697 RMS 0.000508317 Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00057 0.00227 0.00231 0.00412 0.00433 Eigenvalues --- 0.00537 0.01493 0.01854 0.02413 0.03046 Eigenvalues --- 0.03323 0.03475 0.03872 0.04343 0.04375 Eigenvalues --- 0.04695 0.04738 0.04889 0.05492 0.05830 Eigenvalues --- 0.05889 0.07235 0.07371 0.08065 0.08206 Eigenvalues --- 0.08852 0.09158 0.12219 0.12652 0.12756 Eigenvalues --- 0.15626 0.15771 0.15961 0.15972 0.16033 Eigenvalues --- 0.16211 0.16761 0.18490 0.19108 0.21417 Eigenvalues --- 0.21964 0.22056 0.23539 0.24176 0.25107 Eigenvalues --- 0.25572 0.27047 0.27953 0.28221 0.29294 Eigenvalues --- 0.33663 0.34248 0.34267 0.34423 0.34474 Eigenvalues --- 0.34548 0.34566 0.34651 0.34686 0.34791 Eigenvalues --- 0.35616 0.36219 0.39055 0.43814 0.44061 Eigenvalues --- 0.45699 0.51166 0.62816 0.63864 0.72544 Eigenvalues --- 0.93332 1.012951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.433 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.37092 -1.20072 -0.56867 0.39847 Cosine: 0.879 > 0.500 Length: 1.371 GDIIS step was calculated using 4 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.12534143 RMS(Int)= 0.00784339 Iteration 2 RMS(Cart)= 0.01017439 RMS(Int)= 0.00007093 Iteration 3 RMS(Cart)= 0.00007392 RMS(Int)= 0.00005767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005767 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75456 -0.00107 0.00400 -0.00140 0.00261 2.75717 R2 2.87627 -0.00055 -0.00268 -0.00203 -0.00471 2.87156 R3 2.93080 -0.00044 0.00287 -0.00150 0.00137 2.93217 R4 2.06893 -0.00053 0.00258 -0.00045 0.00213 2.07106 R5 2.59001 -0.00089 -0.00342 -0.00220 -0.00562 2.58439 R6 1.91391 -0.00045 0.00112 -0.00140 -0.00028 1.91364 R7 2.54832 0.00043 0.00158 0.00065 0.00223 2.55055 R8 2.29410 0.00010 0.00080 -0.00008 0.00071 2.29482 R9 2.89657 -0.00006 0.00014 0.00008 0.00021 2.89678 R10 2.07248 -0.00006 -0.00067 -0.00058 -0.00125 2.07123 R11 2.07667 -0.00021 0.00056 -0.00100 -0.00045 2.07623 R12 2.87336 0.00026 -0.00166 0.00083 -0.00083 2.87253 R13 2.31496 0.00065 0.00156 0.00062 0.00218 2.31714 R14 1.84343 0.00109 -0.00174 0.00118 -0.00055 1.84288 R15 2.89601 -0.00019 -0.00138 -0.00103 -0.00242 2.89359 R16 2.07266 -0.00010 -0.00013 0.00003 -0.00010 2.07256 R17 2.07272 0.00079 -0.00039 0.00129 0.00090 2.07363 R18 2.06857 -0.00017 0.00094 -0.00057 0.00037 2.06894 R19 2.06774 0.00014 -0.00063 0.00053 -0.00010 2.06764 R20 2.06782 0.00004 -0.00026 -0.00005 -0.00031 2.06751 R21 2.77619 -0.00060 -0.00077 -0.00190 -0.00267 2.77352 R22 2.08950 0.00028 0.00059 0.00133 0.00192 2.09142 R23 2.07325 -0.00000 0.00011 0.00013 0.00024 2.07350 R24 1.92332 0.00025 0.00046 0.00117 0.00163 1.92495 R25 1.92462 0.00023 0.00064 0.00119 0.00184 1.92645 A1 1.86551 0.00112 0.00227 0.00001 0.00226 1.86777 A2 1.93345 0.00115 -0.00707 0.00661 -0.00047 1.93299 A3 1.89075 -0.00082 0.00987 -0.00125 0.00861 1.89936 A4 1.96879 -0.00234 0.00781 0.00147 0.00927 1.97806 A5 1.90871 0.00054 -0.00495 -0.00077 -0.00574 1.90297 A6 1.89511 0.00037 -0.00752 -0.00610 -0.01361 1.88150 A7 2.11574 0.00002 -0.00586 -0.00223 -0.00779 2.10794 A8 2.01669 0.00026 -0.00371 0.00457 0.00112 2.01781 A9 2.10127 -0.00005 0.01021 0.00395 0.01452 2.11579 A10 1.96257 0.00040 0.00242 -0.00104 0.00136 1.96393 A11 2.17979 -0.00150 0.00135 -0.00100 0.00034 2.18013 A12 2.14083 0.00111 -0.00373 0.00204 -0.00170 2.13912 A13 2.02230 -0.00142 0.00481 -0.00359 0.00123 2.02353 A14 1.83353 0.00053 -0.00419 -0.00257 -0.00677 1.82676 A15 1.89401 0.00041 0.00130 0.00052 0.00186 1.89587 A16 1.91106 0.00041 -0.00379 0.00076 -0.00306 1.90800 A17 1.93370 0.00025 0.00146 0.00119 0.00267 1.93637 A18 1.86025 -0.00008 -0.00031 0.00416 0.00386 1.86411 A19 2.01417 -0.00023 0.00111 0.00093 0.00203 2.01620 A20 2.13460 0.00046 -0.00331 -0.00073 -0.00404 2.13056 A21 2.13414 -0.00022 0.00201 0.00004 0.00205 2.13619 A22 1.85960 -0.00022 -0.00215 -0.00114 -0.00329 1.85631 A23 1.95534 0.00026 -0.00074 0.00054 -0.00019 1.95515 A24 1.92679 -0.00009 -0.00195 -0.00107 -0.00302 1.92377 A25 1.92786 -0.00010 -0.00038 0.00012 -0.00027 1.92759 A26 1.89176 -0.00002 0.00135 -0.00148 -0.00014 1.89163 A27 1.90376 -0.00006 0.00132 0.00084 0.00216 1.90592 A28 1.85522 0.00000 0.00053 0.00106 0.00159 1.85680 A29 1.89817 0.00013 -0.00106 0.00303 0.00197 1.90015 A30 1.89921 -0.00012 0.00252 -0.00175 0.00077 1.89998 A31 1.98525 -0.00006 -0.00152 -0.00161 -0.00312 1.98213 A32 1.87304 -0.00003 -0.00077 0.00016 -0.00061 1.87243 A33 1.90133 -0.00003 -0.00077 0.00061 -0.00016 1.90117 A34 1.90365 0.00011 0.00160 -0.00034 0.00127 1.90491 A35 1.93078 -0.00013 -0.00261 -0.00198 -0.00460 1.92618 A36 1.90448 -0.00010 0.00094 -0.00016 0.00078 1.90527 A37 1.90666 0.00011 0.00147 0.00024 0.00168 1.90834 A38 1.98230 0.00028 0.00192 0.00392 0.00584 1.98814 A39 1.88179 -0.00019 -0.00220 -0.00313 -0.00533 1.87645 A40 1.85515 0.00003 0.00061 0.00111 0.00173 1.85688 A41 1.91825 -0.00010 -0.00160 -0.00109 -0.00271 1.91554 A42 1.91979 -0.00024 -0.00445 -0.00305 -0.00753 1.91227 A43 1.85286 -0.00002 -0.00044 -0.00092 -0.00139 1.85146 D1 -2.42277 -0.00134 -0.06933 -0.11598 -0.18521 -2.60798 D2 0.38713 -0.00063 -0.06105 -0.09473 -0.15591 0.23122 D3 1.70919 0.00010 -0.07613 -0.12184 -0.19787 1.51132 D4 -1.76409 0.00081 -0.06785 -0.10060 -0.16856 -1.93265 D5 -0.36771 -0.00052 -0.06888 -0.11752 -0.18626 -0.55397 D6 2.44220 0.00018 -0.06060 -0.09627 -0.15696 2.28524 D7 2.70325 0.00047 0.14084 0.04414 0.18498 2.88823 D8 -0.43723 -0.00051 0.13341 0.04790 0.18130 -0.25593 D9 -1.45078 0.00123 0.13846 0.05333 0.19178 -1.25899 D10 1.69193 0.00025 0.13103 0.05708 0.18811 1.88004 D11 0.66001 0.00053 0.13055 0.04601 0.17657 0.83658 D12 -2.48047 -0.00044 0.12312 0.04977 0.17290 -2.30758 D13 -3.00914 0.00001 0.01127 0.01745 0.02872 -2.98042 D14 -0.89791 0.00005 0.00630 0.01438 0.02069 -0.87722 D15 1.08637 0.00040 0.00451 0.01812 0.02263 1.10900 D16 1.18364 -0.00065 0.00802 0.01180 0.01981 1.20345 D17 -2.98832 -0.00061 0.00305 0.00872 0.01178 -2.97654 D18 -1.00403 -0.00026 0.00126 0.01247 0.01372 -0.99031 D19 -0.93488 -0.00008 0.01450 0.01607 0.03057 -0.90431 D20 1.17635 -0.00003 0.00954 0.01299 0.02255 1.19890 D21 -3.12255 0.00031 0.00775 0.01674 0.02449 -3.09806 D22 3.01184 0.00036 0.01208 -0.00136 0.01083 3.02267 D23 -0.15421 0.00041 0.00299 0.00962 0.01272 -0.14148 D24 0.21781 -0.00043 0.00647 -0.02366 -0.01731 0.20051 D25 -2.94823 -0.00039 -0.00262 -0.01268 -0.01541 -2.96364 D26 3.12948 -0.00085 0.00145 0.00134 0.00280 3.13228 D27 -0.01319 0.00009 0.00869 -0.00231 0.00637 -0.00682 D28 3.05408 0.00015 0.01582 -0.00885 0.00698 3.06106 D29 0.94393 0.00007 0.01595 -0.00659 0.00937 0.95330 D30 -1.10288 0.00018 0.01673 -0.00731 0.00943 -1.09345 D31 0.98504 0.00011 0.02089 -0.00370 0.01720 1.00224 D32 -1.12511 0.00003 0.02102 -0.00143 0.01959 -1.10552 D33 3.11127 0.00014 0.02180 -0.00216 0.01964 3.13091 D34 -1.06186 -0.00019 0.02274 -0.00996 0.01276 -1.04910 D35 3.11117 -0.00028 0.02287 -0.00770 0.01515 3.12633 D36 1.06436 -0.00016 0.02365 -0.00843 0.01521 1.07957 D37 2.09923 0.00005 -0.01133 -0.00244 -0.01377 2.08546 D38 -2.14882 0.00002 -0.01145 -0.00154 -0.01299 -2.16181 D39 -0.02294 0.00003 -0.00857 -0.00434 -0.01290 -0.03584 D40 -1.01792 -0.00000 -0.00218 -0.01340 -0.01558 -1.03350 D41 1.01721 -0.00003 -0.00229 -0.01251 -0.01480 1.00242 D42 -3.14008 -0.00002 0.00059 -0.01530 -0.01471 3.12839 D43 -3.13356 0.00011 0.00659 0.00602 0.01261 -3.12095 D44 0.95665 -0.00008 0.00529 0.00251 0.00781 0.96446 D45 -1.06473 -0.00012 0.00323 0.00114 0.00436 -1.06037 D46 -1.00327 0.00015 0.00460 0.00400 0.00860 -0.99467 D47 3.08694 -0.00004 0.00330 0.00050 0.00380 3.09074 D48 1.06556 -0.00008 0.00123 -0.00088 0.00035 1.06591 D49 1.00965 0.00011 0.00665 0.00491 0.01156 1.02121 D50 -1.18332 -0.00008 0.00535 0.00141 0.00676 -1.17656 D51 3.07848 -0.00012 0.00328 0.00003 0.00331 3.08180 D52 2.87310 0.00056 0.05229 0.06825 0.12054 2.99364 D53 -1.37611 0.00035 0.04819 0.06470 0.11292 -1.26319 D54 -1.26159 0.00054 0.05293 0.06940 0.12233 -1.13927 D55 0.77238 0.00032 0.04883 0.06586 0.11470 0.88708 D56 0.78921 0.00062 0.05338 0.07103 0.12438 0.91359 D57 2.82319 0.00040 0.04927 0.06748 0.11675 2.93994 Item Value Threshold Converged? Maximum Force 0.002337 0.002500 YES RMS Force 0.000508 0.001667 YES Maximum Displacement 0.554096 0.010000 NO RMS Displacement 0.125929 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459029 0.000000 3 C 1.519564 2.394868 0.000000 4 C 1.551638 2.478031 2.566028 0.000000 5 C 2.457867 1.367602 3.634561 3.258797 0.000000 6 O 2.387911 3.596895 1.349691 3.085981 4.706539 7 O 2.428163 2.688422 1.214366 3.448081 3.989232 8 C 2.615004 3.870058 3.231226 1.532911 4.585908 9 C 3.812574 2.443813 4.739916 4.611317 1.520077 10 O 2.778252 2.270398 4.163066 3.328688 1.226178 11 C 3.958657 5.005886 4.637645 2.540605 5.592886 12 N 5.074716 6.273505 5.571090 3.830099 6.857523 13 H 1.095958 2.088506 2.143912 2.156037 2.587663 14 H 2.105136 1.012653 2.417529 3.140526 2.081274 15 H 2.114250 2.576880 3.449599 1.096047 2.896093 16 H 2.168785 2.744750 2.776607 1.098692 3.701004 17 H 3.215758 4.257662 1.874600 3.927077 5.438918 18 H 2.838185 4.130948 3.576992 2.171416 4.630019 19 H 2.901617 4.263491 2.963345 2.174613 5.194408 20 H 4.463035 3.150147 5.535839 4.955254 2.141453 21 H 4.424259 3.175775 5.291539 5.389422 2.140817 22 H 4.010272 2.557517 4.639976 4.872872 2.199441 23 H 4.233105 5.129389 4.770061 2.741646 5.839646 24 H 4.216409 5.068012 5.184841 2.784168 5.397590 25 H 5.924686 7.031497 6.497484 4.575804 7.540255 26 H 5.312233 6.579913 5.531681 4.160955 7.327859 6 7 8 9 10 6 O 0.000000 7 O 2.249591 0.000000 8 C 3.083836 4.291346 0.000000 9 C 5.936120 4.761320 6.027059 0.000000 10 O 4.985356 4.790727 4.392193 2.410661 0.000000 11 C 4.521120 5.586951 1.531222 6.956135 5.314551 12 N 5.121996 6.581958 2.462251 8.281023 6.468648 13 H 2.574515 3.172770 2.783872 4.039142 2.495666 14 H 3.750905 2.218135 4.526928 2.606338 3.173447 15 H 4.059651 4.273760 2.159370 4.218128 2.733803 16 H 3.449139 3.340571 2.181991 4.831793 4.036736 17 H 0.975209 2.279653 3.917183 6.546904 5.834018 18 H 3.261139 4.752320 1.096753 6.138940 4.194692 19 H 2.483494 3.966988 1.097316 6.601469 5.156002 20 H 6.728164 5.604084 6.377447 1.094834 2.730152 21 H 6.400510 5.330506 6.709568 1.094146 2.719265 22 H 5.929669 4.385503 6.350370 1.094077 3.315011 23 H 4.800609 5.535225 2.163819 7.080901 5.758489 24 H 5.230829 6.143056 2.159031 6.714573 4.962742 25 H 6.114464 7.473706 3.346657 8.918744 7.110162 26 H 4.940475 6.471053 2.762746 8.744602 7.063479 11 12 13 14 15 11 C 0.000000 12 N 1.467686 0.000000 13 H 4.189116 5.125013 0.000000 14 H 5.662347 6.935121 2.866280 0.000000 15 H 2.757373 4.108479 2.468358 3.407260 0.000000 16 H 2.804498 4.162486 3.057855 3.116303 1.762042 17 H 5.268119 5.786833 3.481225 4.208377 4.940800 18 H 2.146324 2.667892 2.562514 4.908382 2.519504 19 H 2.157305 2.692777 3.153659 4.740939 3.073571 20 H 7.100850 8.466260 4.718709 3.395460 4.364775 21 H 7.723286 8.977873 4.425756 3.346119 5.000796 22 H 7.310622 8.667655 4.446870 2.279210 4.666631 23 H 1.106733 2.166972 4.713870 5.640701 3.039225 24 H 1.097247 2.080207 4.350337 5.831099 2.549035 25 H 2.049939 1.018642 6.001612 7.705257 4.703573 26 H 2.048276 1.019436 5.447870 7.131758 4.658386 16 17 18 19 20 16 H 0.000000 17 H 4.110473 0.000000 18 H 3.088020 4.164671 0.000000 19 H 2.538887 3.159306 1.756710 0.000000 20 H 5.111256 7.388676 6.524438 7.067406 0.000000 21 H 5.739895 6.994537 6.673572 7.271281 1.762827 22 H 4.889190 6.407256 6.601680 6.789725 1.781238 23 H 2.549319 5.437081 3.060844 2.534060 7.178262 24 H 3.157465 6.060102 2.476366 3.061854 6.718666 25 H 4.814064 6.771168 3.565718 3.657070 8.999599 26 H 4.352808 5.462215 3.114746 2.576055 9.008156 21 22 23 24 25 21 H 0.000000 22 H 1.783057 0.000000 23 H 7.952289 7.302473 0.000000 24 H 7.463653 7.192177 1.764704 0.000000 25 H 9.647023 9.330345 2.498276 2.318845 0.000000 26 H 9.460130 9.028987 2.411555 2.926358 1.628547 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454026 0.379589 0.220843 2 7 0 -1.750913 -0.000771 -0.328864 3 6 0 -0.325023 1.884596 0.055353 4 6 0 0.688498 -0.414415 -0.466019 5 6 0 -2.438534 -1.069827 0.175748 6 8 0 0.678192 2.402017 0.795286 7 8 0 -1.030653 2.568339 -0.658276 8 6 0 2.077628 -0.273116 0.166569 9 6 0 -3.843117 -1.262915 -0.372429 10 8 0 -1.943081 -1.833786 0.996971 11 6 0 3.111152 -1.178306 -0.509523 12 7 0 4.418816 -1.035275 0.141369 13 1 0 -0.437093 0.134739 1.288966 14 1 0 -2.215001 0.706648 -0.885322 15 1 0 0.370137 -1.461799 -0.411692 16 1 0 0.712500 -0.144516 -1.530774 17 1 0 0.685423 3.360608 0.616168 18 1 0 2.036984 -0.530219 1.231986 19 1 0 2.419397 0.768201 0.112210 20 1 0 -3.900947 -2.240585 -0.861794 21 1 0 -4.550107 -1.275033 0.462541 22 1 0 -4.144143 -0.490362 -1.086258 23 1 0 3.125011 -0.965868 -1.595588 24 1 0 2.802006 -2.225679 -0.402808 25 1 0 5.061628 -1.738365 -0.219309 26 1 0 4.823750 -0.131638 -0.100950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1246943 0.4960515 0.3721729 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.1611131231 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373036360 A.U. after 14 cycles Convg = 0.9019D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002458479 RMS 0.000403801 Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 6.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00221 0.00230 0.00257 0.00450 Eigenvalues --- 0.00549 0.01485 0.01655 0.02430 0.03040 Eigenvalues --- 0.03324 0.03479 0.03866 0.04376 0.04426 Eigenvalues --- 0.04701 0.04741 0.04833 0.05507 0.05820 Eigenvalues --- 0.05902 0.07285 0.07461 0.08056 0.08208 Eigenvalues --- 0.08850 0.09121 0.12215 0.12647 0.12752 Eigenvalues --- 0.15543 0.15753 0.15963 0.15969 0.16039 Eigenvalues --- 0.16276 0.16774 0.18401 0.18666 0.21298 Eigenvalues --- 0.21964 0.22018 0.23571 0.24282 0.25066 Eigenvalues --- 0.25773 0.27230 0.28000 0.28317 0.29401 Eigenvalues --- 0.33656 0.34245 0.34269 0.34421 0.34465 Eigenvalues --- 0.34551 0.34564 0.34651 0.34685 0.34807 Eigenvalues --- 0.35691 0.36283 0.39044 0.43828 0.44066 Eigenvalues --- 0.45531 0.51701 0.62815 0.63908 0.72291 Eigenvalues --- 0.93287 1.012931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.08628 -0.72579 0.30678 0.33272 Cosine: 0.922 > 0.500 Length: 1.216 GDIIS step was calculated using 4 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.07075652 RMS(Int)= 0.00311391 Iteration 2 RMS(Cart)= 0.00396207 RMS(Int)= 0.00030620 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00030612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75717 -0.00246 -0.00273 -0.00046 -0.00319 2.75397 R2 2.87156 0.00041 0.00148 0.00179 0.00327 2.87483 R3 2.93217 0.00092 -0.00199 -0.00201 -0.00401 2.92817 R4 2.07106 0.00011 -0.00242 0.00190 -0.00052 2.07054 R5 2.58439 -0.00016 0.00126 -0.00223 -0.00097 2.58343 R6 1.91364 -0.00034 -0.00107 -0.00027 -0.00133 1.91230 R7 2.55055 -0.00056 -0.00091 -0.00173 -0.00264 2.54791 R8 2.29482 -0.00016 -0.00038 0.00039 0.00001 2.29483 R9 2.89678 0.00004 -0.00003 0.00011 0.00007 2.89685 R10 2.07123 -0.00024 0.00025 -0.00122 -0.00097 2.07026 R11 2.07623 -0.00009 -0.00046 0.00020 -0.00026 2.07597 R12 2.87253 0.00043 0.00117 0.00009 0.00126 2.87379 R13 2.31714 0.00043 -0.00070 0.00086 0.00015 2.31729 R14 1.84288 0.00122 0.00177 0.00074 0.00251 1.84539 R15 2.89359 0.00025 0.00039 -0.00154 -0.00114 2.89245 R16 2.07256 0.00006 -0.00002 0.00012 0.00010 2.07266 R17 2.07363 -0.00026 0.00104 0.00067 0.00171 2.07534 R18 2.06894 -0.00022 -0.00070 0.00023 -0.00047 2.06847 R19 2.06764 0.00012 0.00048 -0.00027 0.00022 2.06785 R20 2.06751 0.00013 0.00020 0.00026 0.00046 2.06796 R21 2.77352 0.00028 -0.00070 -0.00025 -0.00096 2.77257 R22 2.09142 -0.00001 0.00009 0.00073 0.00081 2.09224 R23 2.07350 0.00008 -0.00005 0.00054 0.00048 2.07398 R24 1.92495 -0.00005 -0.00004 0.00083 0.00079 1.92575 R25 1.92645 -0.00003 -0.00011 0.00127 0.00116 1.92761 A1 1.86777 -0.00061 0.00086 -0.00139 -0.00050 1.86726 A2 1.93299 0.00086 0.00430 0.00023 0.00455 1.93754 A3 1.89936 -0.00050 -0.00733 0.00009 -0.00725 1.89211 A4 1.97806 -0.00019 -0.01083 -0.00355 -0.01441 1.96365 A5 1.90297 0.00016 0.00650 -0.00383 0.00263 1.90560 A6 1.88150 0.00026 0.00649 0.00836 0.01478 1.89627 A7 2.10794 0.00095 0.00541 0.00785 0.01132 2.11926 A8 2.01781 0.00015 0.00433 0.01034 0.01275 2.03056 A9 2.11579 -0.00092 -0.00451 0.00727 0.00076 2.11655 A10 1.96393 0.00096 -0.00005 0.00782 0.00778 1.97171 A11 2.18013 -0.00100 -0.00328 -0.00647 -0.00974 2.17039 A12 2.13912 0.00004 0.00331 -0.00135 0.00197 2.14109 A13 2.02353 0.00078 -0.00507 -0.00519 -0.01024 2.01329 A14 1.82676 -0.00008 0.00540 0.00632 0.01171 1.83847 A15 1.89587 -0.00024 -0.00191 0.00065 -0.00127 1.89460 A16 1.90800 -0.00045 0.00302 -0.00308 -0.00004 1.90796 A17 1.93637 -0.00026 -0.00241 -0.00266 -0.00506 1.93131 A18 1.86411 0.00023 0.00182 0.00530 0.00709 1.87120 A19 2.01620 -0.00012 -0.00103 0.00013 -0.00091 2.01529 A20 2.13056 0.00073 0.00262 0.00093 0.00354 2.13411 A21 2.13619 -0.00060 -0.00148 -0.00098 -0.00247 2.13372 A22 1.85631 -0.00009 0.00062 -0.00131 -0.00069 1.85561 A23 1.95515 -0.00005 0.00090 0.00056 0.00146 1.95661 A24 1.92377 0.00005 0.00114 0.00013 0.00128 1.92505 A25 1.92759 0.00011 -0.00008 -0.00257 -0.00265 1.92494 A26 1.89163 -0.00003 -0.00038 0.00074 0.00037 1.89199 A27 1.90592 -0.00006 -0.00130 -0.00026 -0.00156 1.90437 A28 1.85680 -0.00001 -0.00039 0.00150 0.00111 1.85791 A29 1.90015 -0.00004 0.00233 -0.00189 0.00045 1.90060 A30 1.89998 -0.00020 -0.00312 0.00085 -0.00227 1.89771 A31 1.98213 0.00029 0.00080 0.00191 0.00272 1.98484 A32 1.87243 0.00005 0.00047 -0.00058 -0.00011 1.87232 A33 1.90117 -0.00008 0.00113 -0.00063 0.00051 1.90168 A34 1.90491 -0.00003 -0.00165 0.00020 -0.00144 1.90347 A35 1.92618 0.00029 0.00099 -0.00211 -0.00112 1.92506 A36 1.90527 -0.00009 -0.00052 -0.00062 -0.00114 1.90413 A37 1.90834 -0.00018 -0.00052 -0.00051 -0.00103 1.90731 A38 1.98814 -0.00017 0.00048 0.00273 0.00321 1.99135 A39 1.87645 0.00009 -0.00045 -0.00059 -0.00104 1.87541 A40 1.85688 0.00004 -0.00008 0.00113 0.00106 1.85794 A41 1.91554 0.00013 0.00044 -0.00189 -0.00145 1.91409 A42 1.91227 0.00026 0.00148 -0.00359 -0.00211 1.91016 A43 1.85146 -0.00026 0.00018 -0.00324 -0.00305 1.84841 D1 -2.60798 -0.00017 0.05591 -0.00225 0.05349 -2.55449 D2 0.23122 0.00027 0.07315 0.08889 0.16223 0.39346 D3 1.51132 -0.00007 0.06608 0.00293 0.06882 1.58015 D4 -1.93265 0.00037 0.08331 0.09407 0.17757 -1.75509 D5 -0.55397 -0.00058 0.06020 -0.00748 0.05253 -0.50144 D6 2.28524 -0.00014 0.07744 0.08366 0.16127 2.44651 D7 2.88823 -0.00062 -0.07447 -0.05026 -0.12471 2.76351 D8 -0.25593 -0.00071 -0.07261 -0.05041 -0.12301 -0.37894 D9 -1.25899 -0.00009 -0.07518 -0.05321 -0.12841 -1.38741 D10 1.88004 -0.00018 -0.07332 -0.05335 -0.12671 1.75333 D11 0.83658 0.00022 -0.06969 -0.04759 -0.11726 0.71932 D12 -2.30758 0.00014 -0.06783 -0.04773 -0.11555 -2.42313 D13 -2.98042 0.00004 -0.02332 0.00367 -0.01965 -3.00007 D14 -0.87722 -0.00012 -0.01867 0.00128 -0.01741 -0.89463 D15 1.10900 -0.00000 -0.01482 0.01067 -0.00414 1.10487 D16 1.20345 0.00034 -0.02012 0.00775 -0.01235 1.19110 D17 -2.97654 0.00018 -0.01547 0.00536 -0.01011 -2.98665 D18 -0.99031 0.00030 -0.01162 0.01475 0.00316 -0.98715 D19 -0.90431 0.00008 -0.02568 0.00901 -0.01667 -0.92098 D20 1.19890 -0.00008 -0.02103 0.00662 -0.01444 1.18446 D21 -3.09806 0.00004 -0.01718 0.01601 -0.00116 -3.09922 D22 3.02267 0.00041 -0.00481 0.04603 0.04112 3.06379 D23 -0.14148 0.00054 0.00186 0.04951 0.05127 -0.09021 D24 0.20051 -0.00027 -0.02447 -0.05079 -0.07516 0.12535 D25 -2.96364 -0.00014 -0.01779 -0.04731 -0.06501 -3.02865 D26 3.13228 -0.00024 -0.00163 0.00866 0.00702 3.13930 D27 -0.00682 -0.00016 -0.00345 0.00881 0.00537 -0.00145 D28 3.06106 -0.00009 0.00245 -0.01197 -0.00952 3.05155 D29 0.95330 -0.00005 0.00153 -0.01338 -0.01185 0.94146 D30 -1.09345 -0.00013 0.00136 -0.01374 -0.01238 -1.10583 D31 1.00224 -0.00017 -0.00339 -0.01447 -0.01786 0.98438 D32 -1.10552 -0.00013 -0.00431 -0.01588 -0.02019 -1.12571 D33 3.13091 -0.00021 -0.00448 -0.01624 -0.02072 3.11019 D34 -1.04910 -0.00002 -0.00601 -0.01749 -0.02350 -1.07260 D35 3.12633 0.00002 -0.00694 -0.01890 -0.02583 3.10050 D36 1.07957 -0.00006 -0.00711 -0.01926 -0.02636 1.05321 D37 2.08546 0.00014 0.00863 -0.00193 0.00669 2.09215 D38 -2.16181 0.00007 0.00875 -0.00320 0.00556 -2.15626 D39 -0.03584 0.00008 0.00492 -0.00104 0.00389 -0.03195 D40 -1.03350 -0.00001 0.00192 -0.00545 -0.00354 -1.03704 D41 1.00242 -0.00008 0.00204 -0.00672 -0.00468 0.99774 D42 3.12839 -0.00008 -0.00179 -0.00456 -0.00634 3.12205 D43 -3.12095 -0.00009 0.00131 -0.00134 -0.00004 -3.12099 D44 0.96446 -0.00002 0.00037 -0.00291 -0.00254 0.96192 D45 -1.06037 0.00009 0.00103 -0.00363 -0.00260 -1.06297 D46 -0.99467 -0.00008 0.00307 -0.00031 0.00276 -0.99191 D47 3.09074 -0.00001 0.00213 -0.00188 0.00026 3.09099 D48 1.06591 0.00009 0.00279 -0.00260 0.00020 1.06611 D49 1.02121 -0.00015 0.00172 0.00173 0.00344 1.02466 D50 -1.17656 -0.00007 0.00078 0.00016 0.00094 -1.17562 D51 3.08180 0.00003 0.00144 -0.00056 0.00088 3.08268 D52 2.99364 0.00028 -0.01515 0.10854 0.09340 3.08704 D53 -1.26319 0.00019 -0.01379 0.10149 0.08770 -1.17550 D54 -1.13927 0.00026 -0.01471 0.10810 0.09339 -1.04588 D55 0.88708 0.00017 -0.01336 0.10105 0.08769 0.97477 D56 0.91359 0.00028 -0.01482 0.11072 0.09590 1.00949 D57 2.93994 0.00018 -0.01347 0.10366 0.09020 3.03014 Item Value Threshold Converged? Maximum Force 0.002458 0.002500 YES RMS Force 0.000404 0.001667 YES Maximum Displacement 0.335172 0.010000 NO RMS Displacement 0.069937 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457339 0.000000 3 C 1.521294 2.394486 0.000000 4 C 1.549519 2.478768 2.553466 0.000000 5 C 2.463795 1.367091 3.624875 3.303687 0.000000 6 O 2.394413 3.580012 1.348297 3.148841 4.663181 7 O 2.423641 2.698225 1.214370 3.378447 3.997881 8 C 2.604831 3.866003 3.197759 1.532950 4.628544 9 C 3.816951 2.443267 4.736109 4.625420 1.520744 10 O 2.791280 2.272225 4.146010 3.434390 1.226258 11 C 3.951404 5.009016 4.609633 2.541387 5.654753 12 N 5.062523 6.271510 5.532207 3.829425 6.912871 13 H 1.095683 2.081571 2.147151 2.165016 2.577932 14 H 2.111085 1.011947 2.455269 3.075203 2.080659 15 H 2.121124 2.597366 3.448180 1.095534 2.978778 16 H 2.165882 2.743464 2.757565 1.098554 3.746231 17 H 3.221484 4.242207 1.873887 3.970355 5.394857 18 H 2.822007 4.126540 3.535445 2.172416 4.670863 19 H 2.893228 4.251937 2.923500 2.173402 5.220255 20 H 4.460032 3.152113 5.537499 4.967747 2.142181 21 H 4.436931 3.172131 5.276360 5.424450 2.139818 22 H 4.014041 2.559683 4.647031 4.853317 2.202102 23 H 4.229913 5.132238 4.750306 2.740739 5.899695 24 H 4.208749 5.077579 5.160810 2.785625 5.473398 25 H 5.920549 7.041238 6.452062 4.578808 7.626529 26 H 5.255131 6.536460 5.441045 4.129760 7.336016 6 7 8 9 10 6 O 0.000000 7 O 2.249559 0.000000 8 C 3.143490 4.200344 0.000000 9 C 5.896189 4.779306 6.046849 0.000000 10 O 4.926767 4.791830 4.496544 2.409715 0.000000 11 C 4.596543 5.484947 1.530618 6.987303 5.458098 12 N 5.182384 6.472192 2.460383 8.312109 6.599751 13 H 2.544654 3.197725 2.791249 4.045497 2.467022 14 H 3.778955 2.267915 4.473066 2.600052 3.176982 15 H 4.107834 4.229403 2.158994 4.262528 2.900676 16 H 3.529565 3.230868 2.178269 4.836010 4.148751 17 H 0.976539 2.279884 3.951492 6.505147 5.773210 18 H 3.266508 4.681502 1.096804 6.169814 4.286176 19 H 2.569293 3.856790 1.098220 6.605476 5.233205 20 H 6.701302 5.626396 6.392981 1.094586 2.730228 21 H 6.332921 5.340527 6.756625 1.094260 2.714292 22 H 5.908212 4.413563 6.336504 1.094319 3.316183 23 H 4.905155 5.421562 2.162770 7.101175 5.904143 24 H 5.288983 6.057120 2.157936 6.761351 5.128932 25 H 6.169616 7.343789 3.348698 8.975740 7.293069 26 H 4.951939 6.307645 2.717996 8.731875 7.138594 11 12 13 14 15 11 C 0.000000 12 N 1.467180 0.000000 13 H 4.193054 5.126015 0.000000 14 H 5.589860 6.869790 2.902526 0.000000 15 H 2.750423 4.103341 2.482320 3.352002 0.000000 16 H 2.811913 4.164805 3.063122 3.010763 1.766142 17 H 5.320085 5.824070 3.463736 4.241438 4.976694 18 H 2.146105 2.664952 2.562802 4.879792 2.527988 19 H 2.156302 2.691292 3.168557 4.687304 3.072439 20 H 7.132287 8.495592 4.700628 3.376603 4.397693 21 H 7.787282 9.044889 4.452460 3.353553 5.079421 22 H 7.293643 8.653225 4.464952 2.272382 4.668249 23 H 1.107164 2.169059 4.720551 5.548133 3.025086 24 H 1.097502 2.079188 4.348163 5.762788 2.542901 25 H 2.048806 1.019062 6.021783 7.631713 4.715341 26 H 2.046828 1.020047 5.396242 7.029838 4.629678 16 17 18 19 20 16 H 0.000000 17 H 4.166950 0.000000 18 H 3.085819 4.156198 0.000000 19 H 2.523089 3.208598 1.758206 0.000000 20 H 5.132471 7.364174 6.540989 7.072670 0.000000 21 H 5.753434 6.918385 6.740114 7.293684 1.762648 22 H 4.846878 6.385667 6.607214 6.763882 1.781558 23 H 2.556366 5.517404 3.060436 2.531612 7.207847 24 H 3.173418 6.100348 2.475483 3.061109 6.761422 25 H 4.806082 6.795369 3.589990 3.638616 9.059903 26 H 4.335647 5.450316 3.051990 2.521080 9.005757 21 22 23 24 25 21 H 0.000000 22 H 1.782431 0.000000 23 H 7.997983 7.267657 0.000000 24 H 7.551537 7.187658 1.765953 0.000000 25 H 9.748479 9.325682 2.467351 2.350373 0.000000 26 H 9.469751 8.975066 2.440743 2.930029 1.627500 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438488 0.350060 0.212622 2 7 0 -1.737335 -0.009901 -0.341692 3 6 0 -0.285259 1.854330 0.045200 4 6 0 0.699530 -0.442677 -0.478385 5 6 0 -2.482962 -1.024684 0.190467 6 8 0 0.614154 2.389465 0.895255 7 8 0 -0.899179 2.519825 -0.764066 8 6 0 2.086413 -0.287762 0.156037 9 6 0 -3.860444 -1.216157 -0.424790 10 8 0 -2.064312 -1.740855 1.093540 11 6 0 3.126385 -1.196585 -0.503727 12 7 0 4.429784 -1.037475 0.150836 13 1 0 -0.437987 0.104764 1.280494 14 1 0 -2.130746 0.632381 -1.017514 15 1 0 0.393068 -1.493247 -0.427611 16 1 0 0.725698 -0.162656 -1.540329 17 1 0 0.636279 3.346902 0.704328 18 1 0 2.044725 -0.528518 1.225280 19 1 0 2.423407 0.755057 0.084961 20 1 0 -3.923147 -2.224128 -0.846905 21 1 0 -4.611821 -1.148459 0.367836 22 1 0 -4.098690 -0.488029 -1.206200 23 1 0 3.140610 -0.999565 -1.593128 24 1 0 2.822191 -2.243949 -0.381225 25 1 0 5.101622 -1.683582 -0.261071 26 1 0 4.791292 -0.101975 -0.035305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358076 0.4872214 0.3735404 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 729.4249084495 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373183943 A.U. after 13 cycles Convg = 0.5161D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002428921 RMS 0.000386457 Step number 27 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.71D-01 RLast= 5.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00225 0.00229 0.00261 0.00434 Eigenvalues --- 0.00536 0.01467 0.01559 0.02465 0.03050 Eigenvalues --- 0.03384 0.03478 0.03871 0.04382 0.04467 Eigenvalues --- 0.04738 0.04748 0.04818 0.05511 0.05847 Eigenvalues --- 0.06031 0.07257 0.07504 0.08060 0.08213 Eigenvalues --- 0.08782 0.09103 0.12221 0.12576 0.12732 Eigenvalues --- 0.15590 0.15892 0.15958 0.15971 0.16036 Eigenvalues --- 0.16243 0.16752 0.18103 0.18732 0.21303 Eigenvalues --- 0.21938 0.21967 0.23948 0.24213 0.25006 Eigenvalues --- 0.25577 0.26905 0.28063 0.28304 0.29410 Eigenvalues --- 0.33675 0.34251 0.34293 0.34423 0.34462 Eigenvalues --- 0.34548 0.34572 0.34654 0.34684 0.34873 Eigenvalues --- 0.35733 0.36230 0.39036 0.43772 0.44050 Eigenvalues --- 0.44699 0.50778 0.62804 0.63878 0.72080 Eigenvalues --- 0.93286 1.012891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79877 0.30620 -0.10497 Cosine: 0.809 > 0.500 Length: 1.284 GDIIS step was calculated using 3 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05340688 RMS(Int)= 0.00155639 Iteration 2 RMS(Cart)= 0.00207197 RMS(Int)= 0.00004078 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00004074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75397 -0.00243 0.00092 -0.00541 -0.00450 2.74947 R2 2.87483 0.00003 -0.00115 -0.00048 -0.00163 2.87320 R3 2.92817 0.00116 0.00095 0.00389 0.00484 2.93301 R4 2.07054 -0.00076 0.00033 -0.00101 -0.00068 2.06986 R5 2.58343 -0.00035 -0.00040 -0.00155 -0.00195 2.58148 R6 1.91230 -0.00035 0.00024 -0.00108 -0.00084 1.91147 R7 2.54791 0.00021 0.00076 0.00079 0.00156 2.54947 R8 2.29483 -0.00004 0.00007 -0.00011 -0.00003 2.29479 R9 2.89685 0.00049 0.00001 0.00125 0.00126 2.89811 R10 2.07026 0.00029 0.00006 -0.00014 -0.00007 2.07019 R11 2.07597 -0.00010 0.00001 -0.00046 -0.00045 2.07552 R12 2.87379 0.00018 -0.00034 0.00057 0.00023 2.87402 R13 2.31729 -0.00007 0.00020 0.00047 0.00067 2.31796 R14 1.84539 0.00014 -0.00056 0.00053 -0.00004 1.84536 R15 2.89245 0.00045 -0.00002 0.00119 0.00116 2.89361 R16 2.07266 -0.00001 -0.00003 0.00018 0.00015 2.07281 R17 2.07534 -0.00023 -0.00025 -0.00051 -0.00076 2.07458 R18 2.06847 -0.00007 0.00013 -0.00044 -0.00031 2.06816 R19 2.06785 0.00004 -0.00005 0.00016 0.00011 2.06796 R20 2.06796 0.00003 -0.00012 0.00028 0.00016 2.06812 R21 2.77257 0.00033 -0.00009 0.00056 0.00048 2.77304 R22 2.09224 -0.00016 0.00004 -0.00014 -0.00011 2.09213 R23 2.07398 0.00003 -0.00007 0.00019 0.00012 2.07410 R24 1.92575 -0.00016 0.00001 -0.00014 -0.00013 1.92562 R25 1.92761 -0.00022 -0.00004 -0.00014 -0.00018 1.92743 A1 1.86726 -0.00019 0.00034 -0.00307 -0.00274 1.86452 A2 1.93754 0.00101 -0.00096 0.00618 0.00523 1.94276 A3 1.89211 -0.00056 0.00236 -0.00240 -0.00002 1.89210 A4 1.96365 -0.00059 0.00387 -0.00125 0.00262 1.96627 A5 1.90560 0.00060 -0.00113 0.00174 0.00060 1.90620 A6 1.89627 -0.00027 -0.00440 -0.00129 -0.00570 1.89058 A7 2.11926 0.00021 -0.00310 0.00304 0.00017 2.11943 A8 2.03056 -0.00031 -0.00245 0.00266 0.00042 2.03099 A9 2.11655 0.00013 0.00137 0.00061 0.00223 2.11878 A10 1.97171 -0.00114 -0.00142 -0.00136 -0.00281 1.96890 A11 2.17039 0.00082 0.00200 0.00082 0.00279 2.17317 A12 2.14109 0.00032 -0.00057 0.00053 -0.00007 2.14102 A13 2.01329 0.00082 0.00219 0.00254 0.00473 2.01802 A14 1.83847 -0.00041 -0.00307 -0.00173 -0.00480 1.83367 A15 1.89460 -0.00025 0.00045 0.00035 0.00080 1.89540 A16 1.90796 0.00001 -0.00031 -0.00110 -0.00142 1.90654 A17 1.93131 -0.00015 0.00130 0.00068 0.00198 1.93329 A18 1.87120 -0.00007 -0.00102 -0.00111 -0.00213 1.86907 A19 2.01529 -0.00007 0.00040 0.00003 0.00043 2.01572 A20 2.13411 0.00015 -0.00114 0.00114 0.00001 2.13411 A21 2.13372 -0.00008 0.00071 -0.00115 -0.00044 2.13328 A22 1.85561 0.00006 -0.00021 -0.00071 -0.00092 1.85470 A23 1.95661 0.00010 -0.00031 0.00073 0.00041 1.95702 A24 1.92505 -0.00011 -0.00057 -0.00089 -0.00146 1.92358 A25 1.92494 0.00009 0.00051 0.00099 0.00150 1.92644 A26 1.89199 0.00009 -0.00009 0.00045 0.00036 1.89236 A27 1.90437 -0.00010 0.00054 -0.00067 -0.00013 1.90423 A28 1.85791 -0.00008 -0.00006 -0.00069 -0.00075 1.85716 A29 1.90060 -0.00010 0.00012 0.00015 0.00027 1.90086 A30 1.89771 -0.00005 0.00054 -0.00124 -0.00071 1.89700 A31 1.98484 0.00007 -0.00087 0.00112 0.00024 1.98509 A32 1.87232 0.00006 -0.00004 0.00032 0.00028 1.87260 A33 1.90168 -0.00001 -0.00012 -0.00023 -0.00035 1.90133 A34 1.90347 0.00004 0.00042 -0.00014 0.00028 1.90375 A35 1.92506 0.00037 -0.00026 0.00146 0.00120 1.92626 A36 1.90413 0.00008 0.00031 0.00003 0.00034 1.90447 A37 1.90731 -0.00028 0.00038 -0.00145 -0.00107 1.90624 A38 1.99135 -0.00037 -0.00003 -0.00227 -0.00230 1.98905 A39 1.87541 0.00016 -0.00035 0.00243 0.00208 1.87749 A40 1.85794 0.00002 -0.00003 -0.00026 -0.00029 1.85765 A41 1.91409 0.00034 0.00001 0.00176 0.00176 1.91585 A42 1.91016 0.00002 -0.00037 -0.00040 -0.00077 1.90939 A43 1.84841 -0.00014 0.00047 -0.00125 -0.00078 1.84763 D1 -2.55449 -0.00060 -0.03021 -0.06332 -0.09346 -2.64796 D2 0.39346 -0.00038 -0.04901 -0.02733 -0.07641 0.31705 D3 1.58015 -0.00037 -0.03462 -0.06356 -0.09811 1.48204 D4 -1.75509 -0.00015 -0.05342 -0.02757 -0.08106 -1.83614 D5 -0.50144 -0.00029 -0.03012 -0.06416 -0.09423 -0.59567 D6 2.44651 -0.00007 -0.04893 -0.02817 -0.07717 2.36934 D7 2.76351 -0.00008 0.04451 -0.02127 0.02325 2.78676 D8 -0.37894 -0.00086 0.04378 -0.03364 0.01015 -0.36879 D9 -1.38741 0.00069 0.04597 -0.01643 0.02954 -1.35787 D10 1.75333 -0.00010 0.04524 -0.02880 0.01644 1.76977 D11 0.71932 0.00038 0.04213 -0.01767 0.02446 0.74378 D12 -2.42313 -0.00041 0.04140 -0.03004 0.01136 -2.41177 D13 -3.00007 0.00008 0.00697 0.00994 0.01692 -2.98316 D14 -0.89463 0.00028 0.00568 0.00884 0.01453 -0.88010 D15 1.10487 -0.00012 0.00321 0.00687 0.01009 1.11496 D16 1.19110 0.00001 0.00456 0.01040 0.01496 1.20606 D17 -2.98665 0.00022 0.00327 0.00930 0.01258 -2.97407 D18 -0.98715 -0.00018 0.00080 0.00733 0.00814 -0.97901 D19 -0.92098 -0.00017 0.00656 0.00989 0.01644 -0.90454 D20 1.18446 0.00003 0.00527 0.00879 0.01405 1.19851 D21 -3.09922 -0.00037 0.00280 0.00682 0.00961 -3.08961 D22 3.06379 0.00007 -0.00714 0.01595 0.00889 3.07268 D23 -0.09021 0.00002 -0.00898 0.01756 0.00865 -0.08156 D24 0.12535 -0.00012 0.01331 -0.02205 -0.00881 0.11654 D25 -3.02865 -0.00017 0.01146 -0.02044 -0.00905 -3.03770 D26 3.13930 -0.00090 -0.00112 -0.01835 -0.01946 3.11984 D27 -0.00145 -0.00013 -0.00041 -0.00622 -0.00664 -0.00809 D28 3.05155 -0.00003 0.00265 -0.01544 -0.01279 3.03876 D29 0.94146 -0.00014 0.00337 -0.01588 -0.01251 0.92894 D30 -1.10583 -0.00002 0.00348 -0.01509 -0.01161 -1.11744 D31 0.98438 -0.00004 0.00540 -0.01407 -0.00867 0.97571 D32 -1.12571 -0.00014 0.00612 -0.01452 -0.00840 -1.13411 D33 3.11019 -0.00003 0.00623 -0.01373 -0.00750 3.10269 D34 -1.07260 0.00014 0.00607 -0.01245 -0.00638 -1.07898 D35 3.10050 0.00003 0.00679 -0.01290 -0.00611 3.09439 D36 1.05321 0.00014 0.00690 -0.01211 -0.00521 1.04800 D37 2.09215 -0.00002 -0.00279 -0.00253 -0.00532 2.08683 D38 -2.15626 -0.00003 -0.00248 -0.00276 -0.00524 -2.16149 D39 -0.03195 0.00002 -0.00214 -0.00310 -0.00523 -0.03718 D40 -1.03704 0.00003 -0.00092 -0.00416 -0.00508 -1.04212 D41 0.99774 0.00002 -0.00061 -0.00438 -0.00500 0.99274 D42 3.12205 0.00007 -0.00027 -0.00472 -0.00499 3.11706 D43 -3.12099 -0.00010 0.00133 -0.00469 -0.00335 -3.12434 D44 0.96192 0.00005 0.00133 -0.00283 -0.00150 0.96041 D45 -1.06297 0.00014 0.00098 -0.00173 -0.00075 -1.06372 D46 -0.99191 -0.00011 0.00035 -0.00503 -0.00468 -0.99659 D47 3.09099 0.00004 0.00035 -0.00317 -0.00283 3.08817 D48 1.06611 0.00013 -0.00000 -0.00207 -0.00208 1.06403 D49 1.02466 -0.00021 0.00052 -0.00596 -0.00544 1.01922 D50 -1.17562 -0.00006 0.00052 -0.00411 -0.00359 -1.17921 D51 3.08268 0.00003 0.00017 -0.00301 -0.00284 3.07984 D52 3.08704 -0.00008 -0.00614 0.02250 0.01636 3.10340 D53 -1.17550 -0.00005 -0.00579 0.02177 0.01598 -1.15952 D54 -1.04588 0.00003 -0.00595 0.02200 0.01605 -1.02983 D55 0.97477 0.00007 -0.00561 0.02127 0.01567 0.99044 D56 1.00949 -0.00005 -0.00624 0.02197 0.01573 1.02521 D57 3.03014 -0.00001 -0.00589 0.02124 0.01534 3.04548 Item Value Threshold Converged? Maximum Force 0.002429 0.002500 YES RMS Force 0.000386 0.001667 YES Maximum Displacement 0.275445 0.010000 NO RMS Displacement 0.053390 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454959 0.000000 3 C 1.520430 2.389468 0.000000 4 C 1.552080 2.483412 2.557121 0.000000 5 C 2.460926 1.366062 3.641918 3.257540 0.000000 6 O 2.392123 3.578937 1.349120 3.134013 4.693223 7 O 2.424591 2.693799 1.214352 3.390453 4.015794 8 C 2.611458 3.870556 3.215970 1.533614 4.588000 9 C 3.814613 2.442849 4.749571 4.595909 1.520867 10 O 2.788897 2.271619 4.176165 3.346476 1.226612 11 C 3.956888 5.012409 4.629703 2.542803 5.588381 12 N 5.070414 6.276022 5.557433 3.831640 6.856146 13 H 1.095322 2.079227 2.146566 2.162756 2.598051 14 H 2.108853 1.011504 2.434965 3.113167 2.080620 15 H 2.119605 2.593297 3.447186 1.095496 2.902322 16 H 2.168552 2.754852 2.759235 1.098316 3.697968 17 H 3.219220 4.242217 1.873968 3.953899 5.432218 18 H 2.822996 4.122141 3.547644 2.171996 4.634630 19 H 2.906713 4.265637 2.953612 2.174774 5.202059 20 H 4.454084 3.149793 5.532159 4.924087 2.142367 21 H 4.437663 3.172983 5.318106 5.386041 2.139445 22 H 4.012520 2.560147 4.648181 4.856149 2.202445 23 H 4.237507 5.140944 4.772686 2.741783 5.830521 24 H 4.208532 5.072998 5.173138 2.786475 5.387698 25 H 5.928848 7.046556 6.475118 4.582044 7.562668 26 H 5.257326 6.538332 5.462061 4.125333 7.284463 6 7 8 9 10 6 O 0.000000 7 O 2.250236 0.000000 8 C 3.139222 4.227942 0.000000 9 C 5.922984 4.795210 6.018328 0.000000 10 O 4.977571 4.821371 4.414048 2.409839 0.000000 11 C 4.593070 5.518512 1.531233 6.936033 5.326196 12 N 5.185943 6.511005 2.462124 8.266761 6.484937 13 H 2.549953 3.195848 2.787067 4.055526 2.511439 14 H 3.759075 2.246985 4.506058 2.601108 3.177201 15 H 4.097532 4.232472 2.158508 4.207164 2.760627 16 H 3.505706 3.246459 2.180110 4.807614 4.054319 17 H 0.976520 2.279771 3.946683 6.540988 5.833841 18 H 3.268025 4.698730 1.096882 6.139667 4.220375 19 H 2.568767 3.898921 1.097819 6.597884 5.184347 20 H 6.712124 5.611677 6.352161 1.094424 2.732095 21 H 6.391602 5.397659 6.716139 1.094316 2.711987 22 H 5.916768 4.416365 6.338288 1.094403 3.316597 23 H 4.898619 5.461625 2.163518 7.050009 5.764386 24 H 5.283493 6.080457 2.157733 6.690313 4.965242 25 H 6.170045 7.380440 3.351184 8.923354 7.163841 26 H 4.946240 6.345838 2.711745 8.692856 7.035771 11 12 13 14 15 11 C 0.000000 12 N 1.467431 0.000000 13 H 4.186959 5.121850 0.000000 14 H 5.636537 6.911732 2.883349 0.000000 15 H 2.746729 4.102487 2.481354 3.383378 0.000000 16 H 2.817857 4.169527 3.061740 3.073101 1.764535 17 H 5.315861 5.827755 3.469956 4.219832 4.963889 18 H 2.146969 2.669405 2.553026 4.890650 2.529378 19 H 2.156444 2.690532 3.170167 4.726033 3.072467 20 H 7.060694 8.433002 4.726098 3.372703 4.337450 21 H 7.714336 8.977472 4.455383 3.359279 4.998919 22 H 7.291586 8.651871 4.461264 2.274111 4.655862 23 H 1.107108 2.167662 4.717149 5.610935 3.018384 24 H 1.097565 2.080988 4.337350 5.802445 2.538669 25 H 2.050188 1.018996 6.019994 7.678864 4.717257 26 H 2.046450 1.019951 5.384733 7.068690 4.623296 16 17 18 19 20 16 H 0.000000 17 H 4.139102 0.000000 18 H 3.086333 4.158134 0.000000 19 H 2.524468 3.207620 1.757454 0.000000 20 H 5.071396 7.376242 6.514418 7.044770 0.000000 21 H 5.725947 6.998883 6.689898 7.287705 1.762744 22 H 4.862010 6.399379 6.596523 6.780104 1.781270 23 H 2.562992 5.509123 3.061218 2.533510 7.122086 24 H 3.180174 6.094155 2.474710 3.060579 6.677222 25 H 4.810045 6.794205 3.598312 3.635255 8.987453 26 H 4.335167 5.445517 3.046246 2.511387 8.944474 21 22 23 24 25 21 H 0.000000 22 H 1.782723 0.000000 23 H 7.932126 7.274663 0.000000 24 H 7.445093 7.172154 1.765767 0.000000 25 H 9.669650 9.324073 2.461603 2.359558 0.000000 26 H 9.418176 8.976632 2.443505 2.931486 1.626888 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450571 0.382500 0.231027 2 7 0 -1.757326 0.020094 -0.296189 3 6 0 -0.303886 1.884914 0.049520 4 6 0 0.681216 -0.417491 -0.467559 5 6 0 -2.445562 -1.057635 0.184389 6 8 0 0.631715 2.420824 0.860431 7 8 0 -0.939905 2.547325 -0.745050 8 6 0 2.075316 -0.276237 0.155740 9 6 0 -3.836592 -1.258198 -0.396856 10 8 0 -1.968840 -1.820450 1.018311 11 6 0 3.098436 -1.205946 -0.502699 12 7 0 4.410423 -1.056621 0.137414 13 1 0 -0.430853 0.144880 1.300082 14 1 0 -2.193462 0.690328 -0.915634 15 1 0 0.365457 -1.465022 -0.412000 16 1 0 0.700140 -0.142034 -1.530604 17 1 0 0.660335 3.374464 0.652243 18 1 0 2.036484 -0.506968 1.227377 19 1 0 2.427199 0.760465 0.074294 20 1 0 -3.876280 -2.232474 -0.893821 21 1 0 -4.559631 -1.282180 0.424222 22 1 0 -4.131696 -0.483017 -1.110806 23 1 0 3.106943 -1.020776 -1.594179 24 1 0 2.780101 -2.247516 -0.366898 25 1 0 5.074854 -1.704750 -0.283076 26 1 0 4.774833 -0.122743 -0.050679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1133952 0.4965346 0.3736241 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 729.9162529646 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373325257 A.U. after 12 cycles Convg = 0.8114D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000695123 RMS 0.000164796 Step number 28 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 2.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.00228 0.00229 0.00249 0.00442 Eigenvalues --- 0.00514 0.01252 0.01507 0.02436 0.03055 Eigenvalues --- 0.03370 0.03472 0.03787 0.04377 0.04461 Eigenvalues --- 0.04723 0.04742 0.04836 0.05505 0.05857 Eigenvalues --- 0.06308 0.07287 0.07640 0.08061 0.08224 Eigenvalues --- 0.08826 0.09109 0.12232 0.12613 0.12684 Eigenvalues --- 0.15590 0.15883 0.15961 0.15975 0.16050 Eigenvalues --- 0.16234 0.16741 0.17528 0.18788 0.21332 Eigenvalues --- 0.21835 0.22035 0.23984 0.24272 0.25033 Eigenvalues --- 0.25815 0.27114 0.28101 0.28513 0.29765 Eigenvalues --- 0.33661 0.34255 0.34287 0.34424 0.34463 Eigenvalues --- 0.34541 0.34567 0.34655 0.34685 0.34982 Eigenvalues --- 0.35707 0.36200 0.39021 0.43507 0.44026 Eigenvalues --- 0.44485 0.50257 0.62892 0.63903 0.72012 Eigenvalues --- 0.93296 1.013021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.362 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15313 -0.09631 -0.00020 -0.10452 0.04790 Cosine: 0.631 > 0.500 Length: 1.515 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01279251 RMS(Int)= 0.00010771 Iteration 2 RMS(Cart)= 0.00011799 RMS(Int)= 0.00006751 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006751 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74947 -0.00069 -0.00086 -0.00356 -0.00441 2.74506 R2 2.87320 0.00002 -0.00022 -0.00012 -0.00034 2.87286 R3 2.93301 -0.00005 0.00045 0.00114 0.00158 2.93459 R4 2.06986 -0.00001 -0.00012 -0.00035 -0.00047 2.06939 R5 2.58148 -0.00016 -0.00054 -0.00080 -0.00134 2.58015 R6 1.91147 0.00012 -0.00027 -0.00025 -0.00052 1.91095 R7 2.54947 -0.00038 0.00016 -0.00064 -0.00048 2.54899 R8 2.29479 -0.00013 0.00001 -0.00017 -0.00016 2.29464 R9 2.89811 -0.00025 0.00021 -0.00072 -0.00051 2.89760 R10 2.07019 0.00011 -0.00011 0.00026 0.00015 2.07033 R11 2.07552 0.00004 -0.00014 0.00010 -0.00004 2.07548 R12 2.87402 0.00018 0.00012 0.00037 0.00050 2.87452 R13 2.31796 -0.00015 0.00018 -0.00002 0.00015 2.31812 R14 1.84536 0.00014 0.00017 0.00027 0.00044 1.84579 R15 2.89361 -0.00002 0.00002 0.00018 0.00020 2.89381 R16 2.07281 -0.00000 0.00003 0.00001 0.00004 2.07284 R17 2.07458 0.00002 0.00005 -0.00013 -0.00007 2.07451 R18 2.06816 0.00003 -0.00009 -0.00004 -0.00013 2.06803 R19 2.06796 -0.00000 0.00005 0.00004 0.00009 2.06805 R20 2.06812 -0.00002 0.00004 0.00001 0.00005 2.06818 R21 2.77304 0.00003 -0.00012 0.00017 0.00005 2.77309 R22 2.09213 -0.00011 0.00012 -0.00044 -0.00032 2.09181 R23 2.07410 -0.00003 0.00006 -0.00005 0.00001 2.07411 R24 1.92562 -0.00012 0.00010 -0.00037 -0.00027 1.92536 R25 1.92743 -0.00012 0.00012 -0.00036 -0.00024 1.92719 A1 1.86452 0.00032 -0.00049 0.00323 0.00275 1.86727 A2 1.94276 0.00020 0.00135 0.00178 0.00313 1.94589 A3 1.89210 -0.00002 -0.00036 0.00066 0.00029 1.89239 A4 1.96627 -0.00070 -0.00015 -0.00729 -0.00744 1.95883 A5 1.90620 0.00020 0.00012 0.00215 0.00226 1.90846 A6 1.89058 0.00002 -0.00049 -0.00023 -0.00072 1.88986 A7 2.11943 0.00022 0.00049 0.00322 0.00328 2.12271 A8 2.03099 -0.00021 0.00104 0.00052 0.00113 2.03211 A9 2.11878 0.00004 0.00086 0.00043 0.00085 2.11963 A10 1.96890 -0.00061 -0.00000 -0.00227 -0.00229 1.96661 A11 2.17317 0.00034 -0.00018 0.00098 0.00080 2.17397 A12 2.14102 0.00027 0.00016 0.00124 0.00139 2.14241 A13 2.01802 -0.00018 -0.00001 0.00015 0.00013 2.01815 A14 1.83367 -0.00003 -0.00025 -0.00003 -0.00028 1.83338 A15 1.89540 -0.00001 0.00013 -0.00130 -0.00118 1.89423 A16 1.90654 0.00019 -0.00025 0.00130 0.00105 1.90759 A17 1.93329 0.00008 0.00007 0.00017 0.00025 1.93354 A18 1.86907 -0.00005 0.00033 -0.00032 0.00001 1.86908 A19 2.01572 0.00011 0.00007 0.00048 0.00054 2.01626 A20 2.13411 -0.00016 0.00011 0.00013 0.00023 2.13435 A21 2.13328 0.00005 -0.00016 -0.00056 -0.00073 2.13255 A22 1.85470 0.00022 -0.00028 0.00104 0.00076 1.85546 A23 1.95702 -0.00024 0.00020 -0.00094 -0.00074 1.95628 A24 1.92358 0.00008 -0.00027 0.00034 0.00007 1.92365 A25 1.92644 0.00005 0.00004 0.00051 0.00054 1.92699 A26 1.89236 0.00010 0.00003 0.00060 0.00063 1.89298 A27 1.90423 0.00010 -0.00004 0.00043 0.00038 1.90462 A28 1.85716 -0.00009 0.00005 -0.00093 -0.00088 1.85628 A29 1.90086 -0.00016 0.00024 -0.00105 -0.00081 1.90005 A30 1.89700 0.00010 -0.00030 0.00032 0.00002 1.89702 A31 1.98509 0.00003 0.00006 0.00064 0.00070 1.98578 A32 1.87260 0.00001 0.00003 0.00010 0.00013 1.87273 A33 1.90133 0.00003 -0.00001 0.00002 0.00001 1.90134 A34 1.90375 -0.00001 -0.00002 -0.00005 -0.00007 1.90368 A35 1.92626 -0.00006 -0.00006 0.00017 0.00011 1.92637 A36 1.90447 0.00007 0.00000 0.00013 0.00013 1.90461 A37 1.90624 -0.00005 -0.00018 -0.00037 -0.00055 1.90569 A38 1.98905 -0.00002 0.00010 -0.00107 -0.00096 1.98809 A39 1.87749 0.00008 0.00002 0.00129 0.00131 1.87880 A40 1.85765 -0.00002 0.00010 -0.00013 -0.00003 1.85762 A41 1.91585 -0.00002 0.00009 0.00017 0.00025 1.91610 A42 1.90939 0.00002 -0.00056 0.00052 -0.00004 1.90936 A43 1.84763 0.00002 -0.00038 0.00012 -0.00026 1.84736 D1 -2.64796 -0.00048 -0.01931 -0.00585 -0.02518 -2.67314 D2 0.31705 -0.00021 -0.00862 0.02030 0.01170 0.32875 D3 1.48204 0.00005 -0.01964 -0.00007 -0.01973 1.46231 D4 -1.83614 0.00032 -0.00894 0.02608 0.01715 -1.81899 D5 -0.59567 -0.00009 -0.01962 -0.00127 -0.02090 -0.61658 D6 2.36934 0.00018 -0.00892 0.02488 0.01598 2.38531 D7 2.78676 0.00014 0.00050 -0.01037 -0.00987 2.77690 D8 -0.36879 0.00010 -0.00126 -0.01488 -0.01613 -0.38492 D9 -1.35787 0.00017 0.00176 -0.01048 -0.00872 -1.36659 D10 1.76977 0.00012 0.00000 -0.01499 -0.01499 1.75478 D11 0.74378 -0.00011 0.00113 -0.01402 -0.01290 0.73088 D12 -2.41177 -0.00016 -0.00063 -0.01853 -0.01916 -2.43093 D13 -2.98316 -0.00011 0.00263 -0.00968 -0.00705 -2.99021 D14 -0.88010 0.00000 0.00213 -0.00798 -0.00585 -0.88596 D15 1.11496 -0.00007 0.00244 -0.00895 -0.00651 1.10845 D16 1.20606 -0.00017 0.00240 -0.01005 -0.00764 1.19842 D17 -2.97407 -0.00006 0.00190 -0.00835 -0.00644 -2.98052 D18 -0.97901 -0.00014 0.00221 -0.00932 -0.00710 -0.98611 D19 -0.90454 0.00000 0.00269 -0.00796 -0.00528 -0.90982 D20 1.19851 0.00012 0.00218 -0.00626 -0.00408 1.19443 D21 -3.08961 0.00004 0.00250 -0.00723 -0.00473 -3.09435 D22 3.07268 0.00006 0.00414 0.00854 0.01268 3.08536 D23 -0.08156 0.00012 0.00514 0.01297 0.01812 -0.06345 D24 0.11654 -0.00020 -0.00713 -0.01895 -0.02609 0.09045 D25 -3.03770 -0.00014 -0.00613 -0.01452 -0.02065 -3.05835 D26 3.11984 -0.00027 -0.00231 -0.01343 -0.01574 3.10410 D27 -0.00809 -0.00022 -0.00059 -0.00902 -0.00960 -0.01769 D28 3.03876 0.00003 -0.00259 -0.00253 -0.00512 3.03365 D29 0.92894 0.00001 -0.00257 -0.00289 -0.00546 0.92348 D30 -1.11744 0.00004 -0.00248 -0.00227 -0.00475 -1.12219 D31 0.97571 0.00005 -0.00207 -0.00354 -0.00560 0.97010 D32 -1.13411 0.00003 -0.00205 -0.00390 -0.00595 -1.14006 D33 3.10269 0.00005 -0.00196 -0.00328 -0.00524 3.09745 D34 -1.07898 -0.00006 -0.00237 -0.00404 -0.00640 -1.08539 D35 3.09439 -0.00008 -0.00235 -0.00440 -0.00675 3.08764 D36 1.04800 -0.00005 -0.00226 -0.00378 -0.00604 1.04196 D37 2.08683 0.00003 -0.00082 0.00364 0.00282 2.08965 D38 -2.16149 0.00001 -0.00081 0.00335 0.00254 -2.15896 D39 -0.03718 0.00009 -0.00102 0.00395 0.00292 -0.03426 D40 -1.04212 -0.00003 -0.00182 -0.00080 -0.00262 -1.04474 D41 0.99274 -0.00005 -0.00182 -0.00109 -0.00290 0.98984 D42 3.11706 0.00003 -0.00202 -0.00049 -0.00252 3.11454 D43 -3.12434 -0.00003 -0.00003 -0.00430 -0.00433 -3.12867 D44 0.96041 -0.00001 -0.00013 -0.00315 -0.00327 0.95714 D45 -1.06372 -0.00000 -0.00015 -0.00285 -0.00300 -1.06672 D46 -0.99659 -0.00002 -0.00023 -0.00406 -0.00429 -1.00088 D47 3.08817 0.00000 -0.00032 -0.00291 -0.00323 3.08493 D48 1.06403 0.00001 -0.00034 -0.00262 -0.00296 1.06107 D49 1.01922 -0.00002 -0.00018 -0.00461 -0.00479 1.01443 D50 -1.17921 0.00001 -0.00027 -0.00346 -0.00373 -1.18294 D51 3.07984 0.00002 -0.00030 -0.00317 -0.00346 3.07638 D52 3.10340 -0.00010 0.01359 -0.01024 0.00335 3.10675 D53 -1.15952 -0.00008 0.01287 -0.00971 0.00316 -1.15637 D54 -1.02983 -0.00007 0.01363 -0.01072 0.00290 -1.02692 D55 0.99044 -0.00005 0.01290 -0.01019 0.00271 0.99315 D56 1.02521 -0.00005 0.01383 -0.01066 0.00317 1.02838 D57 3.04548 -0.00003 0.01310 -0.01013 0.00298 3.04845 Item Value Threshold Converged? Maximum Force 0.000695 0.002500 YES RMS Force 0.000165 0.001667 YES Maximum Displacement 0.041979 0.010000 NO RMS Displacement 0.012785 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452623 0.000000 3 C 1.520251 2.389902 0.000000 4 C 1.552919 2.484866 2.551319 0.000000 5 C 2.460510 1.365354 3.648022 3.251050 0.000000 6 O 2.389955 3.575526 1.348865 3.129776 4.695913 7 O 2.424857 2.699973 1.214269 3.378373 4.028408 8 C 2.612051 3.871201 3.204362 1.533346 4.586751 9 C 3.814000 2.442908 4.756555 4.588313 1.521130 10 O 2.790378 2.271206 4.183841 3.340110 1.226694 11 C 3.956953 5.013375 4.620219 2.542036 5.581110 12 N 5.071153 6.277404 5.545084 3.831175 6.854380 13 H 1.095075 2.077232 2.147877 2.162773 2.604516 14 H 2.107231 1.011229 2.439195 3.108038 2.080232 15 H 2.120166 2.598396 3.443711 1.095573 2.895068 16 H 2.168395 2.753331 2.753822 1.098296 3.683710 17 H 3.218007 4.243315 1.874428 3.942500 5.441608 18 H 2.821280 4.122864 3.532309 2.171826 4.639952 19 H 2.909749 4.265461 2.942443 2.174904 5.202441 20 H 4.450597 3.150185 5.533125 4.911386 2.141948 21 H 4.439778 3.172122 5.332431 5.380201 2.139725 22 H 4.012120 2.561367 4.654289 4.851405 2.203183 23 H 4.237664 5.139846 4.766629 2.739501 5.815720 24 H 4.207128 5.075492 5.163913 2.786513 5.379689 25 H 5.929430 7.048283 6.463294 4.581539 7.558817 26 H 5.256818 6.536349 5.447712 4.122629 7.280604 6 7 8 9 10 6 O 0.000000 7 O 2.250791 0.000000 8 C 3.128305 4.207457 0.000000 9 C 5.927411 4.810517 6.015211 0.000000 10 O 4.981854 4.834388 4.415912 2.409669 0.000000 11 C 4.585469 5.498287 1.531341 6.926356 5.318690 12 N 5.174594 6.486051 2.462329 8.262379 6.486168 13 H 2.544887 3.201274 2.789195 4.062156 2.521224 14 H 3.761589 2.257935 4.500325 2.600719 3.177424 15 H 4.091821 4.226272 2.159101 4.200208 2.748878 16 H 3.506778 3.229103 2.180036 4.790083 4.040737 17 H 0.976752 2.281687 3.922826 6.553959 5.844379 18 H 3.246114 4.679086 1.096902 6.144471 4.231217 19 H 2.563553 3.873936 1.097781 6.595165 5.190047 20 H 6.711277 5.617772 6.344300 1.094355 2.731915 21 H 6.403155 5.423905 6.716238 1.094365 2.710738 22 H 5.920625 4.431089 6.335416 1.094432 3.316945 23 H 4.899331 5.441911 2.163585 7.030861 5.748104 24 H 5.272161 6.064499 2.157425 6.681566 4.953377 25 H 6.159651 7.355433 3.351400 8.916501 7.161727 26 H 4.936653 6.315586 2.710399 8.685236 7.036800 11 12 13 14 15 11 C 0.000000 12 N 1.467457 0.000000 13 H 4.186230 5.124134 0.000000 14 H 5.629990 6.905186 2.885383 0.000000 15 H 2.744237 4.102406 2.479480 3.381656 0.000000 16 H 2.820024 4.169650 3.061203 3.062061 1.764587 17 H 5.293442 5.797940 3.469697 4.227713 4.953800 18 H 2.147543 2.672135 2.552948 4.886767 2.532402 19 H 2.156792 2.688922 3.177369 4.719283 3.073052 20 H 7.044658 8.423074 4.731642 3.367653 4.326870 21 H 7.705984 8.976089 4.464574 3.363477 4.990228 22 H 7.285009 8.647951 4.466153 2.274512 4.654147 23 H 1.106939 2.166892 4.716358 5.601385 3.011573 24 H 1.097570 2.081981 4.332153 5.798372 2.537039 25 H 2.050282 1.018856 6.021420 7.671980 4.716785 26 H 2.046356 1.019826 5.387689 7.058253 4.621008 16 17 18 19 20 16 H 0.000000 17 H 4.130325 0.000000 18 H 3.086176 4.127240 0.000000 19 H 2.522685 3.182805 1.756860 0.000000 20 H 5.045986 7.381306 6.517834 7.035642 0.000000 21 H 5.711241 7.022944 6.697505 7.291039 1.762812 22 H 4.848416 6.411553 6.599363 6.775871 1.781245 23 H 2.564117 5.494389 3.061501 2.535404 7.093044 24 H 3.185498 6.071542 2.473758 3.060464 6.664238 25 H 4.810590 6.765115 3.601314 3.633417 8.974507 26 H 4.331668 5.414218 3.047610 2.508095 8.929917 21 22 23 24 25 21 H 0.000000 22 H 1.782742 0.000000 23 H 7.914785 7.260507 0.000000 24 H 7.434297 7.168532 1.765615 0.000000 25 H 9.664808 9.318786 2.459887 2.362020 0.000000 26 H 9.415687 8.968200 2.443437 2.932181 1.626514 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454201 0.386552 0.239293 2 7 0 -1.763424 0.033919 -0.281955 3 6 0 -0.290028 1.886044 0.050258 4 6 0 0.672982 -0.420745 -0.460197 5 6 0 -2.450992 -1.050041 0.183310 6 8 0 0.645236 2.413814 0.866455 7 8 0 -0.907697 2.550236 -0.757074 8 6 0 2.070331 -0.278602 0.154913 9 6 0 -3.839993 -1.246939 -0.404690 10 8 0 -1.978112 -1.818813 1.014065 11 6 0 3.085675 -1.220357 -0.498676 12 7 0 4.403154 -1.066211 0.128952 13 1 0 -0.432472 0.151172 1.308552 14 1 0 -2.190878 0.698876 -0.912589 15 1 0 0.354435 -1.467094 -0.397266 16 1 0 0.686500 -0.150933 -1.524750 17 1 0 0.698229 3.363626 0.644886 18 1 0 2.035561 -0.496959 1.229299 19 1 0 2.426546 0.755521 0.060974 20 1 0 -3.875993 -2.216852 -0.910246 21 1 0 -4.565887 -1.279363 0.413638 22 1 0 -4.134101 -0.466096 -1.112902 23 1 0 3.087020 -1.049615 -1.592366 24 1 0 2.764261 -2.258781 -0.346918 25 1 0 5.063226 -1.719674 -0.289804 26 1 0 4.767375 -0.135149 -0.072320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1132290 0.4973224 0.3741318 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.1668936354 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373356634 A.U. after 11 cycles Convg = 0.8937D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000328762 RMS 0.000099395 Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 7.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00120 0.00209 0.00229 0.00251 0.00438 Eigenvalues --- 0.00463 0.01018 0.01502 0.02434 0.03114 Eigenvalues --- 0.03371 0.03484 0.03809 0.04405 0.04459 Eigenvalues --- 0.04705 0.04741 0.04868 0.05505 0.05850 Eigenvalues --- 0.06630 0.07280 0.07518 0.08065 0.08219 Eigenvalues --- 0.08785 0.09108 0.12234 0.12615 0.12780 Eigenvalues --- 0.15773 0.15911 0.15965 0.16051 0.16072 Eigenvalues --- 0.16293 0.16651 0.18511 0.19655 0.21527 Eigenvalues --- 0.21822 0.22025 0.24110 0.24996 0.25403 Eigenvalues --- 0.25740 0.27199 0.28104 0.28651 0.29925 Eigenvalues --- 0.33650 0.34247 0.34279 0.34424 0.34458 Eigenvalues --- 0.34552 0.34577 0.34658 0.34710 0.34998 Eigenvalues --- 0.35845 0.36266 0.38997 0.43795 0.44067 Eigenvalues --- 0.45526 0.50579 0.63094 0.63946 0.72219 Eigenvalues --- 0.93303 1.012611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.301 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06788 0.05212 -0.11534 -0.04730 0.04958 DIIS coeff's: -0.09865 0.10070 -0.00899 Cosine: 0.556 > 0.500 Length: 1.686 GDIIS step was calculated using 8 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01020110 RMS(Int)= 0.00006371 Iteration 2 RMS(Cart)= 0.00007216 RMS(Int)= 0.00003165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74506 0.00033 -0.00126 0.00016 -0.00110 2.74396 R2 2.87286 0.00002 0.00008 0.00013 0.00020 2.87306 R3 2.93459 0.00001 0.00061 0.00038 0.00099 2.93558 R4 2.06939 0.00008 -0.00049 0.00059 0.00010 2.06949 R5 2.58015 0.00018 -0.00011 -0.00003 -0.00015 2.58000 R6 1.91095 0.00033 -0.00022 0.00057 0.00035 1.91130 R7 2.54899 -0.00013 -0.00004 -0.00051 -0.00055 2.54843 R8 2.29464 -0.00014 -0.00008 -0.00016 -0.00024 2.29440 R9 2.89760 -0.00013 0.00007 -0.00055 -0.00048 2.89713 R10 2.07033 0.00007 0.00006 0.00021 0.00028 2.07061 R11 2.07548 0.00006 -0.00002 0.00024 0.00021 2.07569 R12 2.87452 0.00006 0.00019 0.00014 0.00033 2.87485 R13 2.31812 -0.00017 -0.00001 -0.00010 -0.00012 2.31800 R14 1.84579 -0.00005 0.00032 -0.00021 0.00010 1.84590 R15 2.89381 -0.00007 0.00024 -0.00031 -0.00007 2.89374 R16 2.07284 -0.00001 -0.00001 -0.00001 -0.00002 2.07283 R17 2.07451 0.00000 0.00004 -0.00016 -0.00012 2.07438 R18 2.06803 0.00009 -0.00010 0.00032 0.00021 2.06824 R19 2.06805 -0.00007 0.00006 -0.00020 -0.00014 2.06791 R20 2.06818 -0.00003 0.00006 -0.00013 -0.00007 2.06811 R21 2.77309 -0.00001 0.00001 0.00013 0.00015 2.77324 R22 2.09181 -0.00001 -0.00007 -0.00011 -0.00018 2.09163 R23 2.07411 -0.00006 -0.00001 -0.00014 -0.00014 2.07396 R24 1.92536 -0.00000 -0.00010 -0.00003 -0.00013 1.92523 R25 1.92719 -0.00002 -0.00011 -0.00006 -0.00017 1.92702 A1 1.86727 -0.00020 0.00060 -0.00109 -0.00048 1.86679 A2 1.94589 -0.00019 0.00082 -0.00126 -0.00044 1.94546 A3 1.89239 0.00027 -0.00087 0.00309 0.00221 1.89460 A4 1.95883 0.00021 -0.00280 0.00020 -0.00260 1.95622 A5 1.90846 -0.00001 0.00158 -0.00043 0.00114 1.90960 A6 1.88986 -0.00006 0.00074 -0.00038 0.00035 1.89021 A7 2.12271 0.00000 0.00125 0.00023 0.00128 2.12399 A8 2.03211 -0.00009 0.00055 -0.00032 0.00003 2.03214 A9 2.11963 0.00011 -0.00055 0.00167 0.00093 2.12056 A10 1.96661 0.00007 -0.00021 0.00010 -0.00012 1.96649 A11 2.17397 -0.00011 -0.00028 -0.00011 -0.00040 2.17357 A12 2.14241 0.00004 0.00048 0.00006 0.00053 2.14294 A13 2.01815 0.00007 -0.00003 0.00080 0.00078 2.01893 A14 1.83338 -0.00005 0.00057 -0.00087 -0.00030 1.83308 A15 1.89423 -0.00006 -0.00052 -0.00033 -0.00085 1.89337 A16 1.90759 0.00003 0.00036 0.00013 0.00049 1.90808 A17 1.93354 0.00001 -0.00020 0.00045 0.00025 1.93379 A18 1.86908 0.00000 -0.00015 -0.00033 -0.00048 1.86860 A19 2.01626 0.00002 -0.00008 0.00020 0.00011 2.01638 A20 2.13435 -0.00020 0.00047 -0.00096 -0.00049 2.13386 A21 2.13255 0.00018 -0.00038 0.00075 0.00038 2.13293 A22 1.85546 0.00018 0.00000 0.00141 0.00142 1.85688 A23 1.95628 -0.00013 0.00001 -0.00076 -0.00075 1.95553 A24 1.92365 0.00008 0.00016 0.00063 0.00079 1.92444 A25 1.92699 0.00002 0.00032 -0.00023 0.00009 1.92708 A26 1.89298 0.00003 0.00014 0.00024 0.00039 1.89337 A27 1.90462 0.00005 -0.00026 0.00040 0.00015 1.90476 A28 1.85628 -0.00004 -0.00040 -0.00025 -0.00065 1.85563 A29 1.90005 -0.00004 0.00024 -0.00119 -0.00095 1.89910 A30 1.89702 0.00005 -0.00056 0.00112 0.00056 1.89758 A31 1.98578 -0.00003 0.00035 -0.00022 0.00013 1.98591 A32 1.87273 -0.00000 0.00009 -0.00009 -0.00000 1.87273 A33 1.90134 0.00002 0.00017 -0.00023 -0.00005 1.90129 A34 1.90368 0.00002 -0.00030 0.00061 0.00030 1.90399 A35 1.92637 -0.00007 0.00041 -0.00052 -0.00011 1.92626 A36 1.90461 0.00001 -0.00004 0.00037 0.00033 1.90493 A37 1.90569 0.00003 -0.00022 -0.00020 -0.00043 1.90526 A38 1.98809 0.00008 -0.00038 0.00080 0.00042 1.98850 A39 1.87880 -0.00004 0.00034 -0.00051 -0.00017 1.87863 A40 1.85762 -0.00001 -0.00013 0.00004 -0.00009 1.85753 A41 1.91610 -0.00006 0.00032 -0.00045 -0.00013 1.91597 A42 1.90936 -0.00003 0.00042 -0.00032 0.00010 1.90946 A43 1.84736 0.00007 0.00004 0.00031 0.00036 1.84772 D1 -2.67314 -0.00012 0.00521 -0.01443 -0.00925 -2.68239 D2 0.32875 0.00008 0.01165 -0.00175 0.00993 0.33868 D3 1.46231 -0.00012 0.00777 -0.01317 -0.00543 1.45687 D4 -1.81899 0.00008 0.01421 -0.00048 0.01375 -1.80524 D5 -0.61658 -0.00010 0.00692 -0.01391 -0.00701 -0.62359 D6 2.38531 0.00010 0.01336 -0.00123 0.01217 2.39748 D7 2.77690 0.00005 -0.00557 -0.00173 -0.00730 2.76960 D8 -0.38492 0.00027 -0.00821 0.00119 -0.00702 -0.39194 D9 -1.36659 -0.00019 -0.00587 -0.00392 -0.00979 -1.37638 D10 1.75478 0.00002 -0.00851 -0.00100 -0.00951 1.74527 D11 0.73088 -0.00014 -0.00570 -0.00455 -0.01025 0.72063 D12 -2.43093 0.00007 -0.00834 -0.00164 -0.00997 -2.44091 D13 -2.99021 -0.00017 -0.00479 -0.00475 -0.00955 -2.99976 D14 -0.88596 -0.00013 -0.00395 -0.00473 -0.00868 -0.89464 D15 1.10845 -0.00018 -0.00408 -0.00568 -0.00977 1.09869 D16 1.19842 0.00008 -0.00424 -0.00261 -0.00684 1.19158 D17 -2.98052 0.00012 -0.00339 -0.00258 -0.00597 -2.98649 D18 -0.98611 0.00007 -0.00353 -0.00353 -0.00705 -0.99316 D19 -0.90982 0.00001 -0.00492 -0.00195 -0.00686 -0.91668 D20 1.19443 0.00005 -0.00407 -0.00192 -0.00600 1.18844 D21 -3.09435 -0.00001 -0.00421 -0.00287 -0.00708 -3.10142 D22 3.08536 0.00005 0.00061 0.00728 0.00786 3.09322 D23 -0.06345 -0.00000 0.00131 0.00624 0.00752 -0.05592 D24 0.09045 -0.00014 -0.00636 -0.00587 -0.01221 0.07824 D25 -3.05835 -0.00019 -0.00566 -0.00692 -0.01256 -3.07091 D26 3.10410 0.00010 -0.00451 -0.00068 -0.00520 3.09891 D27 -0.01769 -0.00010 -0.00193 -0.00353 -0.00546 -0.02314 D28 3.03365 0.00001 0.00000 -0.00498 -0.00497 3.02867 D29 0.92348 0.00001 -0.00030 -0.00521 -0.00551 0.91798 D30 -1.12219 -0.00001 -0.00010 -0.00515 -0.00524 -1.12744 D31 0.97010 0.00001 -0.00098 -0.00448 -0.00545 0.96465 D32 -1.14006 0.00001 -0.00127 -0.00471 -0.00599 -1.14605 D33 3.09745 -0.00000 -0.00107 -0.00465 -0.00572 3.09173 D34 -1.08539 -0.00001 -0.00089 -0.00443 -0.00532 -1.09070 D35 3.08764 -0.00001 -0.00119 -0.00466 -0.00585 3.08179 D36 1.04196 -0.00003 -0.00099 -0.00460 -0.00558 1.03638 D37 2.08965 -0.00002 0.00131 0.00023 0.00154 2.09118 D38 -2.15896 -0.00002 0.00123 0.00009 0.00132 -2.15763 D39 -0.03426 0.00001 0.00067 0.00154 0.00221 -0.03205 D40 -1.04474 0.00004 0.00060 0.00128 0.00188 -1.04286 D41 0.98984 0.00003 0.00053 0.00114 0.00167 0.99151 D42 3.11454 0.00006 -0.00003 0.00259 0.00256 3.11710 D43 -3.12867 0.00003 -0.00034 -0.00149 -0.00183 -3.13050 D44 0.95714 -0.00004 -0.00011 -0.00240 -0.00251 0.95463 D45 -1.06672 -0.00005 0.00018 -0.00254 -0.00236 -1.06908 D46 -1.00088 0.00006 -0.00004 -0.00102 -0.00106 -1.00194 D47 3.08493 -0.00000 0.00019 -0.00193 -0.00174 3.08319 D48 1.06107 -0.00001 0.00048 -0.00207 -0.00159 1.05948 D49 1.01443 0.00005 -0.00057 -0.00097 -0.00154 1.01289 D50 -1.18294 -0.00001 -0.00034 -0.00188 -0.00223 -1.18517 D51 3.07638 -0.00002 -0.00005 -0.00202 -0.00207 3.07430 D52 3.10675 -0.00011 -0.00593 -0.00207 -0.00800 3.09875 D53 -1.15637 -0.00008 -0.00544 -0.00214 -0.00759 -1.16395 D54 -1.02692 -0.00009 -0.00594 -0.00141 -0.00735 -1.03427 D55 0.99315 -0.00006 -0.00545 -0.00148 -0.00693 0.98621 D56 1.02838 -0.00008 -0.00609 -0.00123 -0.00732 1.02107 D57 3.04845 -0.00005 -0.00561 -0.00129 -0.00691 3.04155 Item Value Threshold Converged? Maximum Force 0.000329 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.035445 0.010000 NO RMS Displacement 0.010192 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452041 0.000000 3 C 1.520360 2.389102 0.000000 4 C 1.553442 2.484464 2.549611 0.000000 5 C 2.460808 1.365277 3.649634 3.248614 0.000000 6 O 2.389714 3.573171 1.348573 3.132856 4.696104 7 O 2.424597 2.700091 1.214143 3.372172 4.030914 8 C 2.612922 3.871622 3.198881 1.533094 4.589498 9 C 3.814278 2.443081 4.758560 4.583544 1.521306 10 O 2.790704 2.270778 4.185891 3.338665 1.226632 11 C 3.956909 5.012436 4.616932 2.541150 5.578851 12 N 5.071780 6.277559 5.539928 3.830518 6.856445 13 H 1.095129 2.078375 2.148846 2.163535 2.609329 14 H 2.106870 1.011414 2.439901 3.102140 2.080839 15 H 2.120487 2.601533 3.443044 1.095718 2.893924 16 H 2.168301 2.747833 2.753928 1.098410 3.673147 17 H 3.218435 4.242837 1.875172 3.942316 5.444221 18 H 2.820722 4.125907 3.522230 2.172171 4.649899 19 H 2.913069 4.265153 2.938464 2.174701 5.205535 20 H 4.448768 3.150359 5.532463 4.903200 2.141486 21 H 4.442099 3.172107 5.337714 5.377973 2.140238 22 H 4.012277 2.561718 4.655943 4.845855 2.203399 23 H 4.237928 5.135927 4.767215 2.737624 5.806457 24 H 4.205407 5.075716 5.159744 2.786202 5.377414 25 H 5.929211 7.047276 6.460064 4.580523 7.556739 26 H 5.262255 6.538495 5.447520 4.123997 7.285090 6 7 8 9 10 6 O 0.000000 7 O 2.250745 0.000000 8 C 3.129110 4.195739 0.000000 9 C 5.928118 4.813775 6.015046 0.000000 10 O 4.982845 4.837087 4.422680 2.410022 0.000000 11 C 4.589930 5.488091 1.531302 6.920255 5.318746 12 N 5.176954 6.472878 2.462265 8.260714 6.492789 13 H 2.542378 3.203921 2.793506 4.067967 2.526014 14 H 3.761426 2.259440 4.494322 2.601357 3.177880 15 H 4.092517 4.223655 2.159349 4.197794 2.745520 16 H 3.515624 3.221295 2.180081 4.774760 4.032132 17 H 0.976807 2.283252 3.916799 6.557707 5.847565 18 H 3.235061 4.665907 1.096893 6.153295 4.246926 19 H 2.571860 3.859939 1.097716 6.594231 5.198727 20 H 6.709820 5.617665 6.340373 1.094467 2.730918 21 H 6.406875 5.431257 6.720574 1.094290 2.712213 22 H 5.920993 4.434136 6.332287 1.094394 3.317236 23 H 4.911629 5.433980 2.163723 7.015604 5.740259 24 H 5.271809 6.056288 2.157021 6.677046 4.950856 25 H 6.164468 7.345002 3.351106 8.910424 7.162051 26 H 4.948590 6.304309 2.713906 8.684425 7.047396 11 12 13 14 15 11 C 0.000000 12 N 1.467533 0.000000 13 H 4.187215 5.127784 0.000000 14 H 5.622047 6.897779 2.889186 0.000000 15 H 2.741249 4.101005 2.477599 3.380058 0.000000 16 H 2.821671 4.170124 3.061580 3.048566 1.764481 17 H 5.291434 5.791789 3.469490 4.229772 4.952878 18 H 2.147790 2.672845 2.556121 4.884629 2.535608 19 H 2.156817 2.688224 3.187142 4.711640 3.073147 20 H 7.033659 8.416690 4.735182 3.366087 4.321545 21 H 7.703568 8.979681 4.473141 3.366288 4.988560 22 H 7.276988 8.642706 4.471577 2.275162 4.652359 23 H 1.106842 2.167170 4.717336 5.589736 3.005146 24 H 1.097494 2.081866 4.328314 5.792975 2.534607 25 H 2.050210 1.018789 6.021979 7.664105 4.712814 26 H 2.046427 1.019738 5.399141 7.051675 4.621001 16 17 18 19 20 16 H 0.000000 17 H 4.135453 0.000000 18 H 3.086502 4.110832 0.000000 19 H 2.520760 3.180240 1.756373 0.000000 20 H 5.026240 7.382121 6.524658 7.029960 0.000000 21 H 5.698654 7.030831 6.711217 7.296223 1.762842 22 H 4.832198 6.415016 6.604134 6.770820 1.781271 23 H 2.565098 5.501032 3.061718 2.536561 7.070815 24 H 3.189619 6.066613 2.473046 3.060118 6.656148 25 H 4.812944 6.762873 3.599805 3.634512 8.962964 26 H 4.331387 5.415897 3.053602 2.511707 8.922759 21 22 23 24 25 21 H 0.000000 22 H 1.782843 0.000000 23 H 7.903012 7.244212 0.000000 24 H 7.431493 7.163501 1.765421 0.000000 25 H 9.662874 9.310578 2.462593 2.359108 0.000000 26 H 9.421888 8.962729 2.441538 2.931818 1.626612 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454967 0.387737 0.245244 2 7 0 -1.764376 0.038574 -0.276250 3 6 0 -0.284654 1.885781 0.049415 4 6 0 0.670174 -0.424218 -0.453303 5 6 0 -2.453995 -1.046048 0.184187 6 8 0 0.644909 2.415009 0.870683 7 8 0 -0.893681 2.546918 -0.766752 8 6 0 2.070427 -0.276546 0.153212 9 6 0 -3.839298 -1.243906 -0.412603 10 8 0 -1.985149 -1.814655 1.017285 11 6 0 3.080458 -1.228143 -0.494233 12 7 0 4.402144 -1.067069 0.122903 13 1 0 -0.432856 0.155708 1.315282 14 1 0 -2.184188 0.698430 -0.917582 15 1 0 0.352268 -1.470324 -0.381214 16 1 0 0.677592 -0.162402 -1.520028 17 1 0 0.707190 3.362662 0.642153 18 1 0 2.041268 -0.480907 1.230506 19 1 0 2.427800 0.755673 0.044626 20 1 0 -3.870827 -2.214608 -0.917183 21 1 0 -4.570810 -1.275975 0.400619 22 1 0 -4.128877 -0.464302 -1.123983 23 1 0 3.074668 -1.072811 -1.590107 24 1 0 2.758818 -2.263848 -0.325836 25 1 0 5.056847 -1.731997 -0.285957 26 1 0 4.769225 -0.141958 -0.099101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1129082 0.4974207 0.3743592 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.2256331088 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373369485 A.U. after 10 cycles Convg = 0.6240D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000550154 RMS 0.000081266 Step number 30 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 5.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00207 0.00230 0.00251 0.00376 Eigenvalues --- 0.00442 0.00786 0.01499 0.02429 0.03139 Eigenvalues --- 0.03378 0.03474 0.04112 0.04412 0.04464 Eigenvalues --- 0.04717 0.04760 0.05007 0.05509 0.05822 Eigenvalues --- 0.05900 0.07271 0.07740 0.08074 0.08241 Eigenvalues --- 0.08782 0.09127 0.12211 0.12616 0.12768 Eigenvalues --- 0.15593 0.15954 0.15979 0.16011 0.16067 Eigenvalues --- 0.16265 0.16755 0.18192 0.19709 0.21478 Eigenvalues --- 0.21946 0.22341 0.24230 0.25005 0.25228 Eigenvalues --- 0.26419 0.27477 0.28123 0.28494 0.30485 Eigenvalues --- 0.33641 0.34266 0.34320 0.34428 0.34503 Eigenvalues --- 0.34561 0.34587 0.34661 0.34729 0.34961 Eigenvalues --- 0.35876 0.36233 0.39101 0.43901 0.44097 Eigenvalues --- 0.45719 0.51898 0.62792 0.63970 0.72443 Eigenvalues --- 0.93275 1.018001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.483 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.92202 -1.17541 0.25690 -0.05295 0.09955 DIIS coeff's: -0.25963 0.12749 0.13316 -0.09880 -0.02069 DIIS coeff's: 0.03988 0.02710 0.00139 Cosine: 0.671 > 0.500 Length: 1.236 GDIIS step was calculated using 13 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01446116 RMS(Int)= 0.00011624 Iteration 2 RMS(Cart)= 0.00014455 RMS(Int)= 0.00002032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74396 0.00055 0.00002 0.00068 0.00070 2.74466 R2 2.87306 0.00001 0.00062 0.00010 0.00072 2.87378 R3 2.93558 -0.00013 -0.00012 -0.00037 -0.00049 2.93509 R4 2.06949 -0.00006 -0.00016 -0.00020 -0.00036 2.06914 R5 2.58000 0.00019 0.00038 0.00009 0.00047 2.58047 R6 1.91130 0.00014 0.00029 0.00006 0.00034 1.91164 R7 2.54843 0.00004 -0.00060 0.00022 -0.00038 2.54805 R8 2.29440 0.00007 -0.00024 0.00019 -0.00005 2.29435 R9 2.89713 -0.00001 -0.00024 -0.00001 -0.00025 2.89688 R10 2.07061 0.00001 0.00027 -0.00013 0.00014 2.07075 R11 2.07569 -0.00001 0.00017 -0.00012 0.00005 2.07575 R12 2.87485 -0.00004 0.00032 -0.00020 0.00012 2.87497 R13 2.31800 -0.00005 -0.00030 0.00010 -0.00020 2.31780 R14 1.84590 -0.00013 0.00028 -0.00038 -0.00010 1.84580 R15 2.89374 -0.00001 -0.00018 0.00020 0.00002 2.89376 R16 2.07283 -0.00002 -0.00004 -0.00005 -0.00009 2.07274 R17 2.07438 0.00008 0.00020 0.00015 0.00035 2.07473 R18 2.06824 0.00003 0.00020 -0.00006 0.00014 2.06838 R19 2.06791 -0.00003 -0.00012 -0.00000 -0.00012 2.06779 R20 2.06811 -0.00002 -0.00010 0.00001 -0.00009 2.06802 R21 2.77324 -0.00003 0.00001 0.00003 0.00004 2.77327 R22 2.09163 0.00003 -0.00005 -0.00004 -0.00009 2.09154 R23 2.07396 -0.00002 -0.00010 -0.00000 -0.00010 2.07386 R24 1.92523 0.00004 0.00001 -0.00004 -0.00003 1.92520 R25 1.92702 0.00003 -0.00003 -0.00003 -0.00005 1.92697 A1 1.86679 -0.00015 0.00018 -0.00020 -0.00001 1.86678 A2 1.94546 -0.00015 -0.00040 -0.00030 -0.00070 1.94475 A3 1.89460 0.00013 0.00042 0.00033 0.00077 1.89537 A4 1.95622 0.00025 -0.00274 0.00119 -0.00157 1.95465 A5 1.90960 -0.00005 0.00130 -0.00103 0.00025 1.90985 A6 1.89021 -0.00004 0.00136 -0.00003 0.00132 1.89153 A7 2.12399 -0.00003 0.00104 0.00066 0.00157 2.12556 A8 2.03214 -0.00006 0.00047 -0.00053 -0.00019 2.03196 A9 2.12056 0.00011 0.00008 0.00090 0.00084 2.12140 A10 1.96649 0.00006 0.00055 -0.00013 0.00042 1.96691 A11 2.17357 -0.00009 -0.00125 0.00030 -0.00095 2.17262 A12 2.14294 0.00003 0.00072 -0.00016 0.00056 2.14350 A13 2.01893 0.00000 -0.00065 0.00004 -0.00060 2.01833 A14 1.83308 -0.00002 0.00093 0.00008 0.00100 1.83408 A15 1.89337 -0.00003 -0.00080 -0.00058 -0.00136 1.89201 A16 1.90808 0.00003 0.00089 0.00029 0.00116 1.90924 A17 1.93379 0.00000 -0.00010 -0.00036 -0.00044 1.93335 A18 1.86860 0.00002 -0.00022 0.00062 0.00040 1.86900 A19 2.01638 -0.00006 -0.00011 -0.00033 -0.00045 2.01593 A20 2.13386 -0.00002 -0.00022 0.00044 0.00021 2.13406 A21 2.13293 0.00008 0.00035 -0.00009 0.00025 2.13318 A22 1.85688 -0.00001 0.00087 -0.00018 0.00069 1.85757 A23 1.95553 0.00003 -0.00022 0.00025 0.00003 1.95555 A24 1.92444 0.00003 0.00086 0.00022 0.00108 1.92552 A25 1.92708 -0.00002 -0.00026 -0.00015 -0.00042 1.92666 A26 1.89337 -0.00004 0.00011 -0.00018 -0.00008 1.89329 A27 1.90476 -0.00001 -0.00011 -0.00020 -0.00030 1.90446 A28 1.85563 0.00001 -0.00038 0.00005 -0.00033 1.85530 A29 1.89910 0.00004 -0.00031 -0.00002 -0.00034 1.89877 A30 1.89758 0.00001 0.00010 0.00026 0.00036 1.89794 A31 1.98591 -0.00006 -0.00004 -0.00022 -0.00026 1.98565 A32 1.87273 -0.00001 0.00004 -0.00005 -0.00001 1.87272 A33 1.90129 0.00002 0.00025 -0.00001 0.00024 1.90153 A34 1.90399 0.00001 -0.00004 0.00006 0.00001 1.90400 A35 1.92626 0.00000 -0.00008 0.00029 0.00021 1.92647 A36 1.90493 -0.00002 0.00013 -0.00017 -0.00003 1.90490 A37 1.90526 0.00003 -0.00032 0.00026 -0.00005 1.90521 A38 1.98850 0.00003 0.00084 -0.00064 0.00020 1.98870 A39 1.87863 -0.00005 -0.00058 0.00023 -0.00035 1.87829 A40 1.85753 0.00000 -0.00005 0.00005 -0.00000 1.85753 A41 1.91597 -0.00003 -0.00003 -0.00017 -0.00019 1.91578 A42 1.90946 0.00000 0.00028 0.00030 0.00059 1.91004 A43 1.84772 0.00003 0.00062 -0.00024 0.00038 1.84810 D1 -2.68239 -0.00003 0.00941 -0.00761 0.00179 -2.68060 D2 0.33868 0.00011 0.02276 0.00190 0.02467 0.36335 D3 1.45687 -0.00015 0.01296 -0.00876 0.00418 1.46105 D4 -1.80524 -0.00001 0.02631 0.00075 0.02706 -1.77819 D5 -0.62359 -0.00010 0.01124 -0.00875 0.00249 -0.62111 D6 2.39748 0.00004 0.02459 0.00076 0.02536 2.42284 D7 2.76960 -0.00001 -0.02358 0.00056 -0.02303 2.74657 D8 -0.39194 0.00014 -0.02207 0.00083 -0.02125 -0.41319 D9 -1.37638 -0.00014 -0.02568 0.00079 -0.02489 -1.40126 D10 1.74527 0.00001 -0.02416 0.00106 -0.02310 1.72217 D11 0.72063 -0.00006 -0.02489 0.00082 -0.02407 0.69657 D12 -2.44091 0.00009 -0.02337 0.00109 -0.02228 -2.46319 D13 -2.99976 -0.00008 -0.01174 -0.00017 -0.01192 -3.01168 D14 -0.89464 -0.00006 -0.01037 0.00027 -0.01010 -0.90474 D15 1.09869 -0.00006 -0.01052 0.00076 -0.00976 1.08892 D16 1.19158 0.00003 -0.00983 -0.00052 -0.01034 1.18124 D17 -2.98649 0.00006 -0.00846 -0.00007 -0.00852 -2.99501 D18 -0.99316 0.00006 -0.00861 0.00041 -0.00818 -1.00135 D19 -0.91668 -0.00003 -0.01059 0.00004 -0.01056 -0.92724 D20 1.18844 -0.00001 -0.00922 0.00048 -0.00874 1.17970 D21 -3.10142 -0.00001 -0.00937 0.00097 -0.00840 -3.10982 D22 3.09322 -0.00000 0.00272 0.00461 0.00733 3.10055 D23 -0.05592 0.00000 0.00271 0.00658 0.00929 -0.04664 D24 0.07824 -0.00014 -0.01138 -0.00528 -0.01665 0.06158 D25 -3.07091 -0.00013 -0.01139 -0.00331 -0.01469 -3.08560 D26 3.09891 0.00017 -0.00120 0.00152 0.00032 3.09922 D27 -0.02314 0.00003 -0.00266 0.00125 -0.00141 -0.02456 D28 3.02867 0.00002 -0.00020 0.00048 0.00028 3.02895 D29 0.91798 0.00003 -0.00078 0.00039 -0.00039 0.91759 D30 -1.12744 0.00001 -0.00068 0.00029 -0.00038 -1.12782 D31 0.96465 0.00002 -0.00161 0.00014 -0.00147 0.96318 D32 -1.14605 0.00002 -0.00219 0.00005 -0.00214 -1.14818 D33 3.09173 0.00001 -0.00208 -0.00005 -0.00213 3.08960 D34 -1.09070 -0.00002 -0.00181 -0.00058 -0.00240 -1.09310 D35 3.08179 -0.00001 -0.00240 -0.00067 -0.00307 3.07872 D36 1.03638 -0.00003 -0.00229 -0.00077 -0.00306 1.03331 D37 2.09118 0.00002 0.00230 0.00221 0.00452 2.09570 D38 -2.15763 0.00003 0.00224 0.00229 0.00452 -2.15311 D39 -0.03205 0.00000 0.00223 0.00240 0.00463 -0.02742 D40 -1.04286 0.00001 0.00232 0.00024 0.00256 -1.04030 D41 0.99151 0.00002 0.00225 0.00031 0.00256 0.99407 D42 3.11710 -0.00000 0.00225 0.00042 0.00267 3.11976 D43 -3.13050 0.00001 0.00078 -0.00387 -0.00308 -3.13358 D44 0.95463 -0.00002 -0.00032 -0.00314 -0.00346 0.95117 D45 -1.06908 -0.00003 -0.00016 -0.00325 -0.00341 -1.07249 D46 -1.00194 0.00004 0.00180 -0.00356 -0.00176 -1.00370 D47 3.08319 0.00001 0.00069 -0.00283 -0.00214 3.08105 D48 1.05948 -0.00000 0.00085 -0.00295 -0.00209 1.05739 D49 1.01289 0.00003 0.00134 -0.00370 -0.00236 1.01052 D50 -1.18517 -0.00000 0.00024 -0.00298 -0.00274 -1.18791 D51 3.07430 -0.00002 0.00040 -0.00309 -0.00269 3.07162 D52 3.09875 -0.00006 -0.01072 -0.00330 -0.01401 3.08474 D53 -1.16395 -0.00004 -0.00982 -0.00351 -0.01333 -1.17728 D54 -1.03427 -0.00006 -0.00999 -0.00376 -0.01375 -1.04802 D55 0.98621 -0.00004 -0.00910 -0.00397 -0.01306 0.97315 D56 1.02107 -0.00007 -0.00995 -0.00392 -0.01386 1.00720 D57 3.04155 -0.00006 -0.00905 -0.00413 -0.01318 3.02837 Item Value Threshold Converged? Maximum Force 0.000550 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.051760 0.010000 NO RMS Displacement 0.014430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452411 0.000000 3 C 1.520741 2.389694 0.000000 4 C 1.553182 2.483951 2.548361 0.000000 5 C 2.462429 1.365526 3.650632 3.251566 0.000000 6 O 2.390210 3.569603 1.348372 3.145677 4.690492 7 O 2.424326 2.703889 1.214117 3.360530 4.036396 8 C 2.612095 3.871709 3.190651 1.532964 4.597136 9 C 3.815369 2.442997 4.759856 4.582090 1.521368 10 O 2.792980 2.271040 4.186160 3.348733 1.226529 11 C 3.956307 5.012939 4.610428 2.541073 5.586969 12 N 5.071322 6.278665 5.529892 3.830571 6.867801 13 H 1.094940 2.079111 2.149223 2.164155 2.611491 14 H 2.107231 1.011595 2.444883 3.090492 2.081695 15 H 2.121092 2.606054 3.443464 1.095793 2.901860 16 H 2.167079 2.741487 2.754674 1.098439 3.668517 17 H 3.219142 4.240721 1.875421 3.951283 5.440138 18 H 2.820589 4.130352 3.511728 2.172804 4.664333 19 H 2.912055 4.261803 2.928039 2.174423 5.209595 20 H 4.449286 3.151764 5.534684 4.901333 2.141350 21 H 4.444207 3.170741 5.337630 5.379893 2.140511 22 H 4.012296 2.561026 4.657518 4.838932 2.203236 23 H 4.236254 5.131897 4.763223 2.736003 5.807267 24 H 4.206033 5.080755 5.155363 2.787670 5.390272 25 H 5.927952 7.047468 6.452765 4.580158 7.564855 26 H 5.268119 6.542165 5.443832 4.127915 7.298504 6 7 8 9 10 6 O 0.000000 7 O 2.250883 0.000000 8 C 3.139701 4.174500 0.000000 9 C 5.922307 4.820565 6.018204 0.000000 10 O 4.975830 4.841374 4.440615 2.410157 0.000000 11 C 4.604299 5.465677 1.531312 6.922783 5.339102 12 N 5.187467 6.445556 2.462469 8.266923 6.518022 13 H 2.535340 3.208381 2.798009 4.071937 2.526017 14 H 3.763893 2.268040 4.483185 2.601427 3.178823 15 H 4.100249 4.218201 2.160141 4.202141 2.760060 16 H 3.537170 3.205179 2.179667 4.762951 4.036201 17 H 0.976753 2.284243 3.919618 6.553606 5.841684 18 H 3.231443 4.648242 1.096847 6.165718 4.271225 19 H 2.589992 3.831648 1.097902 6.592744 5.213339 20 H 6.706632 5.624600 6.342735 1.094542 2.729988 21 H 6.396776 5.437602 6.729352 1.094226 2.713568 22 H 5.916655 4.441339 6.327865 1.094347 3.317135 23 H 4.934605 5.410342 2.163671 7.008375 5.753300 24 H 5.281497 6.040262 2.156951 6.686186 4.974932 25 H 6.178406 7.321066 3.350878 8.913454 7.182451 26 H 4.972679 6.278561 2.720829 8.690502 7.075616 11 12 13 14 15 11 C 0.000000 12 N 1.467554 0.000000 13 H 4.190156 5.133379 0.000000 14 H 5.607757 6.884284 2.895365 0.000000 15 H 2.741597 4.102634 2.475667 3.373670 0.000000 16 H 2.822323 4.169537 3.061337 3.025704 1.764823 17 H 5.298683 5.792966 3.464857 4.234338 4.958897 18 H 2.147707 2.673802 2.561782 4.881504 2.538194 19 H 2.156741 2.687216 3.194261 4.696868 3.073639 20 H 7.035552 8.422259 4.736032 3.364804 4.324694 21 H 7.712648 8.994062 4.479997 3.367754 4.996792 22 H 7.270128 8.638214 4.476164 2.274371 4.651559 23 H 1.106795 2.167287 4.718740 5.568288 3.002216 24 H 1.097440 2.081589 4.329335 5.784350 2.536855 25 H 2.050084 1.018774 6.023825 7.649874 4.711348 26 H 2.046831 1.019710 5.414577 7.039478 4.625233 16 17 18 19 20 16 H 0.000000 17 H 4.153522 0.000000 18 H 3.086654 4.100956 0.000000 19 H 2.518902 3.186784 1.756265 0.000000 20 H 5.015508 7.380956 6.535569 7.028117 0.000000 21 H 5.689252 7.021815 6.730626 7.299835 1.762846 22 H 4.813261 6.412722 6.609626 6.761252 1.781448 23 H 2.564405 5.518139 3.061539 2.537449 7.062986 24 H 3.193311 6.071034 2.472098 3.059992 6.664731 25 H 4.815009 6.769620 3.596813 3.636548 8.964994 26 H 4.331159 5.428898 3.064265 2.518651 8.927072 21 22 23 24 25 21 H 0.000000 22 H 1.782762 0.000000 23 H 7.901310 7.227131 0.000000 24 H 7.447373 7.163969 1.765339 0.000000 25 H 9.673542 9.303759 2.467254 2.353625 0.000000 26 H 9.436662 8.957210 2.437852 2.931373 1.626812 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453526 0.384814 0.247604 2 7 0 -1.763433 0.040540 -0.276912 3 6 0 -0.274696 1.881598 0.046829 4 6 0 0.668907 -0.433478 -0.447317 5 6 0 -2.462817 -1.037312 0.185429 6 8 0 0.634337 2.414427 0.888171 7 8 0 -0.862748 2.538232 -0.788100 8 6 0 2.071146 -0.278525 0.152430 9 6 0 -3.842764 -1.233379 -0.424377 10 8 0 -2.007125 -1.799970 1.031048 11 6 0 3.079714 -1.235537 -0.489313 12 7 0 4.404602 -1.064378 0.118215 13 1 0 -0.434989 0.156216 1.318254 14 1 0 -2.168012 0.689580 -0.939021 15 1 0 0.351769 -1.479188 -0.365609 16 1 0 0.672085 -0.179772 -1.516050 17 1 0 0.704649 3.360529 0.655804 18 1 0 2.047232 -0.471363 1.231927 19 1 0 2.427060 0.753019 0.031474 20 1 0 -3.874854 -2.210098 -0.917342 21 1 0 -4.583699 -1.250713 0.380635 22 1 0 -4.118889 -0.460637 -1.148407 23 1 0 3.067108 -1.093566 -1.586892 24 1 0 2.761553 -2.269806 -0.306455 25 1 0 5.054966 -1.741658 -0.277030 26 1 0 4.774347 -0.146265 -0.127071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1142768 0.4960389 0.3745772 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.0790135224 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373376607 A.U. after 11 cycles Convg = 0.7661D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000236433 RMS 0.000060318 Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 8.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00189 0.00231 0.00255 0.00330 Eigenvalues --- 0.00444 0.00733 0.01494 0.02437 0.03145 Eigenvalues --- 0.03381 0.03461 0.04012 0.04416 0.04459 Eigenvalues --- 0.04704 0.04802 0.04823 0.05508 0.05722 Eigenvalues --- 0.06011 0.07273 0.07938 0.08081 0.08260 Eigenvalues --- 0.08819 0.09141 0.12206 0.12621 0.12727 Eigenvalues --- 0.15384 0.15941 0.15983 0.15999 0.16077 Eigenvalues --- 0.16259 0.16737 0.17768 0.19295 0.21510 Eigenvalues --- 0.22018 0.22907 0.24165 0.24614 0.25126 Eigenvalues --- 0.26099 0.27506 0.28132 0.28644 0.30644 Eigenvalues --- 0.33806 0.34268 0.34307 0.34429 0.34518 Eigenvalues --- 0.34568 0.34593 0.34662 0.34747 0.35099 Eigenvalues --- 0.36181 0.36229 0.39101 0.43751 0.44038 Eigenvalues --- 0.44255 0.50904 0.63141 0.64107 0.72042 Eigenvalues --- 0.93266 1.019231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.94912 0.05088 Cosine: 0.999 > 0.500 Length: 1.001 GDIIS step was calculated using 2 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01831124 RMS(Int)= 0.00014564 Iteration 2 RMS(Cart)= 0.00021883 RMS(Int)= 0.00001790 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74466 0.00024 -0.00004 0.00014 0.00010 2.74476 R2 2.87378 -0.00019 -0.00004 -0.00036 -0.00040 2.87338 R3 2.93509 -0.00009 0.00003 0.00060 0.00062 2.93571 R4 2.06914 -0.00013 0.00002 0.00010 0.00012 2.06926 R5 2.58047 -0.00005 -0.00002 -0.00054 -0.00057 2.57990 R6 1.91164 -0.00006 -0.00002 0.00028 0.00026 1.91190 R7 2.54805 0.00012 0.00002 -0.00015 -0.00013 2.54792 R8 2.29435 0.00010 0.00000 -0.00005 -0.00005 2.29430 R9 2.89688 0.00006 0.00001 -0.00035 -0.00034 2.89654 R10 2.07075 -0.00000 -0.00001 -0.00000 -0.00001 2.07074 R11 2.07575 -0.00003 -0.00000 0.00006 0.00005 2.07580 R12 2.87497 -0.00005 -0.00001 0.00017 0.00017 2.87514 R13 2.31780 -0.00000 0.00001 0.00009 0.00010 2.31791 R14 1.84580 -0.00007 0.00001 -0.00013 -0.00013 1.84567 R15 2.89376 0.00002 -0.00000 -0.00012 -0.00012 2.89364 R16 2.07274 -0.00001 0.00000 -0.00006 -0.00006 2.07268 R17 2.07473 0.00006 -0.00002 0.00012 0.00010 2.07483 R18 2.06838 -0.00002 -0.00001 0.00016 0.00015 2.06854 R19 2.06779 0.00001 0.00001 -0.00011 -0.00010 2.06769 R20 2.06802 0.00001 0.00000 -0.00010 -0.00009 2.06792 R21 2.77327 -0.00005 -0.00000 -0.00007 -0.00008 2.77320 R22 2.09154 0.00004 0.00000 0.00004 0.00004 2.09158 R23 2.07386 -0.00000 0.00001 -0.00011 -0.00011 2.07375 R24 1.92520 0.00003 0.00000 0.00004 0.00004 1.92524 R25 1.92697 0.00002 0.00000 0.00002 0.00002 1.92699 A1 1.86678 -0.00015 0.00000 -0.00142 -0.00142 1.86536 A2 1.94475 0.00006 0.00004 -0.00031 -0.00027 1.94448 A3 1.89537 -0.00002 -0.00004 0.00251 0.00247 1.89784 A4 1.95465 0.00010 0.00008 0.00002 0.00010 1.95476 A5 1.90985 0.00005 -0.00001 0.00001 -0.00000 1.90985 A6 1.89153 -0.00005 -0.00007 -0.00071 -0.00078 1.89075 A7 2.12556 -0.00018 -0.00008 0.00015 -0.00005 2.12552 A8 2.03196 0.00006 0.00001 -0.00022 -0.00033 2.03163 A9 2.12140 0.00014 -0.00004 0.00263 0.00248 2.12388 A10 1.96691 -0.00010 -0.00002 -0.00002 -0.00004 1.96688 A11 2.17262 0.00000 0.00005 -0.00041 -0.00036 2.17226 A12 2.14350 0.00010 -0.00003 0.00044 0.00041 2.14391 A13 2.01833 -0.00006 0.00003 0.00061 0.00064 2.01897 A14 1.83408 -0.00001 -0.00005 -0.00103 -0.00108 1.83300 A15 1.89201 0.00004 0.00007 -0.00083 -0.00076 1.89126 A16 1.90924 0.00005 -0.00006 0.00047 0.00041 1.90965 A17 1.93335 -0.00001 0.00002 0.00029 0.00031 1.93366 A18 1.86900 -0.00000 -0.00002 0.00043 0.00041 1.86941 A19 2.01593 -0.00001 0.00002 0.00021 0.00023 2.01616 A20 2.13406 -0.00006 -0.00001 -0.00089 -0.00090 2.13316 A21 2.13318 0.00007 -0.00001 0.00069 0.00068 2.13386 A22 1.85757 -0.00008 -0.00003 0.00072 0.00069 1.85825 A23 1.95555 0.00008 -0.00000 -0.00039 -0.00039 1.95516 A24 1.92552 -0.00003 -0.00005 0.00063 0.00058 1.92610 A25 1.92666 -0.00001 0.00002 0.00007 0.00009 1.92675 A26 1.89329 -0.00002 0.00000 0.00007 0.00007 1.89336 A27 1.90446 -0.00004 0.00002 0.00008 0.00009 1.90455 A28 1.85530 0.00002 0.00002 -0.00045 -0.00044 1.85486 A29 1.89877 0.00007 0.00002 -0.00025 -0.00023 1.89853 A30 1.89794 -0.00004 -0.00002 0.00040 0.00039 1.89833 A31 1.98565 -0.00001 0.00001 -0.00030 -0.00028 1.98536 A32 1.87272 -0.00001 0.00000 -0.00006 -0.00006 1.87266 A33 1.90153 -0.00000 -0.00001 0.00011 0.00010 1.90162 A34 1.90400 -0.00001 -0.00000 0.00011 0.00011 1.90411 A35 1.92647 0.00001 -0.00001 -0.00026 -0.00027 1.92620 A36 1.90490 -0.00001 0.00000 0.00023 0.00023 1.90513 A37 1.90521 0.00002 0.00000 -0.00011 -0.00011 1.90510 A38 1.98870 0.00001 -0.00001 0.00068 0.00067 1.98937 A39 1.87829 -0.00004 0.00002 -0.00059 -0.00057 1.87771 A40 1.85753 0.00000 0.00000 0.00002 0.00002 1.85755 A41 1.91578 0.00000 0.00001 -0.00035 -0.00034 1.91544 A42 1.91004 0.00000 -0.00003 0.00007 0.00004 1.91009 A43 1.84810 0.00000 -0.00002 0.00026 0.00024 1.84835 D1 -2.68060 -0.00007 -0.00009 -0.03729 -0.03737 -2.71796 D2 0.36335 0.00002 -0.00126 -0.00795 -0.00921 0.35414 D3 1.46105 -0.00014 -0.00021 -0.03619 -0.03639 1.42466 D4 -1.77819 -0.00004 -0.00138 -0.00685 -0.00824 -1.78642 D5 -0.62111 -0.00010 -0.00013 -0.03673 -0.03685 -0.65795 D6 2.42284 -0.00001 -0.00129 -0.00739 -0.00869 2.41415 D7 2.74657 0.00000 0.00117 0.00610 0.00727 2.75384 D8 -0.41319 -0.00001 0.00108 0.00687 0.00796 -0.40523 D9 -1.40126 0.00004 0.00127 0.00478 0.00605 -1.39521 D10 1.72217 0.00003 0.00118 0.00556 0.00673 1.72890 D11 0.69657 0.00008 0.00122 0.00391 0.00514 0.70170 D12 -2.46319 0.00006 0.00113 0.00469 0.00582 -2.45737 D13 -3.01168 -0.00005 0.00061 -0.00807 -0.00746 -3.01914 D14 -0.90474 -0.00003 0.00051 -0.00786 -0.00734 -0.91209 D15 1.08892 -0.00002 0.00050 -0.00823 -0.00773 1.08119 D16 1.18124 0.00003 0.00053 -0.00607 -0.00554 1.17570 D17 -2.99501 0.00005 0.00043 -0.00585 -0.00542 -3.00043 D18 -1.00135 0.00006 0.00042 -0.00623 -0.00581 -1.00716 D19 -0.92724 -0.00006 0.00054 -0.00562 -0.00508 -0.93232 D20 1.17970 -0.00005 0.00044 -0.00541 -0.00496 1.17474 D21 -3.10982 -0.00004 0.00043 -0.00578 -0.00535 -3.11518 D22 3.10055 -0.00001 -0.00037 0.01029 0.00994 3.11048 D23 -0.04664 -0.00003 -0.00047 0.01166 0.01120 -0.03544 D24 0.06158 -0.00011 0.00085 -0.02037 -0.01954 0.04205 D25 -3.08560 -0.00013 0.00075 -0.01901 -0.01827 -3.10388 D26 3.09922 0.00008 -0.00002 -0.00170 -0.00172 3.09750 D27 -0.02456 0.00009 0.00007 -0.00245 -0.00238 -0.02694 D28 3.02895 0.00001 -0.00001 -0.00370 -0.00372 3.02523 D29 0.91759 -0.00000 0.00002 -0.00396 -0.00394 0.91365 D30 -1.12782 0.00001 0.00002 -0.00383 -0.00381 -1.13163 D31 0.96318 0.00002 0.00007 -0.00312 -0.00305 0.96014 D32 -1.14818 0.00001 0.00011 -0.00338 -0.00327 -1.15145 D33 3.08960 0.00002 0.00011 -0.00325 -0.00314 3.08646 D34 -1.09310 0.00001 0.00012 -0.00411 -0.00399 -1.09709 D35 3.07872 -0.00000 0.00016 -0.00437 -0.00421 3.07451 D36 1.03331 0.00001 0.00016 -0.00424 -0.00408 1.02923 D37 2.09570 0.00001 -0.00023 0.00310 0.00287 2.09857 D38 -2.15311 0.00002 -0.00023 0.00311 0.00288 -2.15023 D39 -0.02742 -0.00003 -0.00024 0.00334 0.00311 -0.02431 D40 -1.04030 0.00003 -0.00013 0.00174 0.00161 -1.03869 D41 0.99407 0.00004 -0.00013 0.00176 0.00162 0.99570 D42 3.11976 -0.00001 -0.00014 0.00199 0.00185 3.12161 D43 -3.13358 0.00002 0.00016 -0.00055 -0.00040 -3.13398 D44 0.95117 0.00001 0.00018 -0.00140 -0.00123 0.94994 D45 -1.07249 0.00000 0.00017 -0.00150 -0.00132 -1.07381 D46 -1.00370 0.00002 0.00009 0.00003 0.00012 -1.00358 D47 3.08105 0.00001 0.00011 -0.00082 -0.00071 3.08034 D48 1.05739 -0.00000 0.00011 -0.00091 -0.00080 1.05659 D49 1.01052 0.00001 0.00012 -0.00043 -0.00031 1.01022 D50 -1.18791 -0.00001 0.00014 -0.00128 -0.00114 -1.18905 D51 3.07162 -0.00001 0.00014 -0.00137 -0.00123 3.07038 D52 3.08474 -0.00002 0.00071 -0.00491 -0.00420 3.08053 D53 -1.17728 -0.00002 0.00068 -0.00475 -0.00407 -1.18136 D54 -1.04802 -0.00002 0.00070 -0.00432 -0.00362 -1.05164 D55 0.97315 -0.00001 0.00066 -0.00416 -0.00349 0.96966 D56 1.00720 -0.00004 0.00071 -0.00428 -0.00357 1.00363 D57 3.02837 -0.00003 0.00067 -0.00412 -0.00345 3.02492 Item Value Threshold Converged? Maximum Force 0.000236 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.076288 0.010000 NO RMS Displacement 0.018330 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452466 0.000000 3 C 1.520529 2.388312 0.000000 4 C 1.553510 2.484041 2.548549 0.000000 5 C 2.462185 1.365227 3.656533 3.232634 0.000000 6 O 2.389941 3.569831 1.348300 3.142351 4.702015 7 O 2.423883 2.699875 1.214089 3.363318 4.038430 8 C 2.612746 3.872444 3.188347 1.532784 4.586111 9 C 3.815554 2.443001 4.765544 4.566480 1.521457 10 O 2.791495 2.270257 4.194511 3.316838 1.226584 11 C 3.956309 5.012758 4.610072 2.540533 5.565021 12 N 5.071485 6.278938 5.528015 3.829954 6.851910 13 H 1.095005 2.080996 2.149085 2.163910 2.623881 14 H 2.107185 1.011733 2.440981 3.093892 2.082934 15 H 2.120536 2.608255 3.443311 1.095789 2.876308 16 H 2.166822 2.737363 2.756895 1.098467 3.638844 17 H 3.219089 4.240798 1.875775 3.948437 5.452596 18 H 2.820259 4.133149 3.505220 2.173039 4.664289 19 H 2.914574 4.261923 2.927354 2.174368 5.202645 20 H 4.447584 3.152650 5.533160 4.880070 2.141316 21 H 4.446150 3.169925 5.353124 5.363066 2.140833 22 H 4.012575 2.560881 4.660021 4.832143 2.203080 23 H 4.236757 5.129811 4.766300 2.735072 5.776815 24 H 4.204895 5.081570 5.154002 2.787576 5.365714 25 H 5.927555 7.047048 6.452116 4.579296 7.543255 26 H 5.271224 6.543444 5.445273 4.128524 7.285704 6 7 8 9 10 6 O 0.000000 7 O 2.251047 0.000000 8 C 3.132638 4.174265 0.000000 9 C 5.933802 4.822404 6.008050 0.000000 10 O 4.992544 4.845693 4.420391 2.410729 0.000000 11 C 4.598753 5.469012 1.531248 6.901761 5.300059 12 N 5.180172 6.446531 2.462153 8.250982 6.489314 13 H 2.536756 3.206906 2.800279 4.081937 2.544605 14 H 3.760755 2.260846 4.484272 2.603401 3.179529 15 H 4.096090 4.221272 2.160280 4.182876 2.710660 16 H 3.536378 3.210970 2.179755 4.735198 3.993319 17 H 0.976685 2.285224 3.911851 6.566603 5.859760 18 H 3.218559 4.643304 1.096815 6.166281 4.267534 19 H 2.586325 3.831295 1.097955 6.585013 5.202049 20 H 6.711084 5.616631 6.327104 1.094623 2.729959 21 H 6.420314 5.451703 6.719291 1.094173 2.715129 22 H 5.922821 4.440316 6.323189 1.094298 3.317360 23 H 4.933636 5.418012 2.163801 6.977753 5.703269 24 H 5.273917 6.043476 2.156774 6.663923 4.927737 25 H 6.172240 7.324484 3.350397 8.891696 7.143979 26 H 4.970549 6.281675 2.722424 8.676423 7.053038 11 12 13 14 15 11 C 0.000000 12 N 1.467513 0.000000 13 H 4.189850 5.134489 0.000000 14 H 5.610620 6.885723 2.895048 0.000000 15 H 2.739989 4.101584 2.472379 3.381012 0.000000 16 H 2.823815 4.170249 3.060903 3.027083 1.765111 17 H 5.292999 5.784301 3.466112 4.230727 4.955576 18 H 2.147680 2.673426 2.563308 4.882592 2.540085 19 H 2.156792 2.686809 3.200816 4.695378 3.073749 20 H 7.006397 8.399053 4.749201 3.363807 4.303788 21 H 7.688236 8.976151 4.489790 3.372590 4.969376 22 H 7.260401 8.630608 4.481392 2.276134 4.645678 23 H 1.106818 2.167728 4.718758 5.571059 2.998841 24 H 1.097383 2.081088 4.325615 5.789699 2.535757 25 H 2.049832 1.018795 6.022924 7.652296 4.708897 26 H 2.046833 1.019721 5.420565 7.040712 4.625037 16 17 18 19 20 16 H 0.000000 17 H 4.153537 0.000000 18 H 3.086878 4.086962 0.000000 19 H 2.517654 3.180748 1.755996 0.000000 20 H 4.975572 7.384679 6.536300 7.011622 0.000000 21 H 5.663304 7.050094 6.729841 7.297358 1.762828 22 H 4.797847 6.419805 6.611338 6.756195 1.781536 23 H 2.565792 5.517957 3.061624 2.538150 7.018584 24 H 3.196446 6.063854 2.471660 3.059904 6.637838 25 H 4.816801 6.762995 3.595318 3.637000 8.934767 26 H 4.331532 5.424696 3.066592 2.520474 8.902579 21 22 23 24 25 21 H 0.000000 22 H 1.782746 0.000000 23 H 7.868714 7.211288 0.000000 24 H 7.416295 7.155645 1.765328 0.000000 25 H 9.647500 9.293508 2.468754 2.351504 0.000000 26 H 9.424670 8.949810 2.437289 2.930880 1.626987 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456605 0.394802 0.259479 2 7 0 -1.770245 0.053626 -0.257828 3 6 0 -0.272814 1.889110 0.046698 4 6 0 0.659104 -0.433484 -0.435164 5 6 0 -2.454810 -1.041805 0.184037 6 8 0 0.648021 2.423006 0.874304 7 8 0 -0.867610 2.542781 -0.785734 8 6 0 2.066566 -0.274692 0.150721 9 6 0 -3.835406 -1.240944 -0.423524 10 8 0 -1.985931 -1.815963 1.011889 11 6 0 3.066078 -1.244822 -0.485318 12 7 0 4.396627 -1.069182 0.108302 13 1 0 -0.432545 0.173943 1.331709 14 1 0 -2.177278 0.704569 -0.916767 15 1 0 0.339921 -1.477285 -0.338440 16 1 0 0.653248 -0.191730 -1.506682 17 1 0 0.721963 3.366846 0.634274 18 1 0 2.051420 -0.451159 1.233140 19 1 0 2.425147 0.753689 0.011588 20 1 0 -3.859153 -2.208534 -0.934802 21 1 0 -4.572782 -1.281463 0.383847 22 1 0 -4.122522 -0.457603 -1.131640 23 1 0 3.043964 -1.119985 -1.584851 24 1 0 2.746311 -2.274982 -0.283402 25 1 0 5.040117 -1.757282 -0.279488 26 1 0 4.769008 -0.157722 -0.157038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1095513 0.4990497 0.3749355 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.4222221891 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373382521 A.U. after 11 cycles Convg = 0.7188D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000293355 RMS 0.000075095 Step number 32 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.49D-01 RLast= 7.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00220 0.00233 0.00280 0.00351 Eigenvalues --- 0.00442 0.00704 0.01490 0.02421 0.03139 Eigenvalues --- 0.03379 0.03450 0.03820 0.04435 0.04461 Eigenvalues --- 0.04705 0.04793 0.04824 0.05510 0.05766 Eigenvalues --- 0.06051 0.07275 0.08044 0.08104 0.08327 Eigenvalues --- 0.08929 0.09163 0.12222 0.12605 0.12715 Eigenvalues --- 0.15403 0.15919 0.15983 0.16008 0.16086 Eigenvalues --- 0.16276 0.16699 0.17536 0.19241 0.21499 Eigenvalues --- 0.21978 0.22458 0.24160 0.24538 0.25223 Eigenvalues --- 0.26578 0.27697 0.28139 0.28852 0.30638 Eigenvalues --- 0.33819 0.34271 0.34354 0.34429 0.34517 Eigenvalues --- 0.34560 0.34594 0.34663 0.34785 0.35179 Eigenvalues --- 0.36159 0.36252 0.39142 0.43362 0.43987 Eigenvalues --- 0.44171 0.50471 0.63515 0.64136 0.71981 Eigenvalues --- 0.93285 1.020561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.299 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92934 0.36452 -0.77018 0.49702 -0.01831 DIIS coeff's: -0.00239 Cosine: 0.570 > 0.500 Length: 2.164 GDIIS step was calculated using 6 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00560415 RMS(Int)= 0.00001641 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74476 0.00029 0.00062 0.00022 0.00084 2.74560 R2 2.87338 -0.00007 0.00013 -0.00027 -0.00014 2.87324 R3 2.93571 -0.00005 -0.00062 0.00027 -0.00035 2.93536 R4 2.06926 -0.00012 -0.00017 -0.00017 -0.00034 2.06892 R5 2.57990 0.00001 0.00022 -0.00004 0.00017 2.58008 R6 1.91190 -0.00019 -0.00010 -0.00013 -0.00023 1.91167 R7 2.54792 0.00009 0.00015 0.00027 0.00042 2.54834 R8 2.29430 0.00019 0.00010 -0.00000 0.00010 2.29440 R9 2.89654 0.00014 0.00017 0.00026 0.00043 2.89697 R10 2.07074 -0.00011 -0.00009 -0.00015 -0.00023 2.07051 R11 2.07580 -0.00005 -0.00009 0.00001 -0.00008 2.07572 R12 2.87514 -0.00011 -0.00012 -0.00005 -0.00017 2.87496 R13 2.31791 0.00013 -0.00000 0.00004 0.00004 2.31794 R14 1.84567 -0.00003 -0.00006 0.00002 -0.00004 1.84563 R15 2.89364 0.00007 0.00006 0.00016 0.00021 2.89385 R16 2.07268 0.00000 -0.00001 0.00000 -0.00001 2.07267 R17 2.07483 0.00001 0.00015 -0.00007 0.00009 2.07492 R18 2.06854 -0.00007 -0.00007 -0.00009 -0.00016 2.06837 R19 2.06769 0.00005 0.00004 0.00008 0.00012 2.06781 R20 2.06792 0.00003 0.00002 0.00005 0.00006 2.06799 R21 2.77320 0.00003 -0.00005 0.00007 0.00002 2.77321 R22 2.09158 0.00001 0.00005 -0.00001 0.00004 2.09162 R23 2.07375 0.00003 0.00005 0.00001 0.00006 2.07381 R24 1.92524 0.00002 0.00004 -0.00005 -0.00000 1.92524 R25 1.92699 0.00001 0.00006 -0.00007 -0.00001 1.92698 A1 1.86536 -0.00011 0.00038 -0.00085 -0.00047 1.86489 A2 1.94448 0.00014 0.00010 0.00079 0.00089 1.94538 A3 1.89784 -0.00012 -0.00100 -0.00086 -0.00186 1.89598 A4 1.95476 0.00007 0.00062 0.00001 0.00064 1.95539 A5 1.90985 -0.00000 -0.00042 0.00027 -0.00016 1.90969 A6 1.89075 0.00001 0.00025 0.00059 0.00084 1.89159 A7 2.12552 0.00010 -0.00008 0.00047 0.00046 2.12598 A8 2.03163 -0.00001 -0.00002 -0.00008 -0.00003 2.03160 A9 2.12388 -0.00010 -0.00034 -0.00021 -0.00048 2.12340 A10 1.96688 -0.00009 0.00013 -0.00026 -0.00013 1.96675 A11 2.17226 0.00015 -0.00004 0.00027 0.00023 2.17249 A12 2.14391 -0.00006 -0.00009 -0.00003 -0.00012 2.14379 A13 2.01897 -0.00000 -0.00058 0.00015 -0.00043 2.01854 A14 1.83300 0.00002 0.00050 0.00005 0.00055 1.83355 A15 1.89126 0.00003 0.00004 0.00025 0.00029 1.89154 A16 1.90965 -0.00002 0.00010 -0.00010 -0.00000 1.90965 A17 1.93366 -0.00004 -0.00026 -0.00022 -0.00049 1.93317 A18 1.86941 0.00002 0.00031 -0.00013 0.00018 1.86959 A19 2.01616 -0.00009 -0.00019 -0.00013 -0.00032 2.01583 A20 2.13316 0.00024 0.00036 0.00033 0.00069 2.13385 A21 2.13386 -0.00015 -0.00017 -0.00020 -0.00037 2.13349 A22 1.85825 -0.00018 -0.00051 -0.00022 -0.00073 1.85752 A23 1.95516 0.00013 0.00038 0.00020 0.00058 1.95574 A24 1.92610 -0.00006 -0.00010 -0.00017 -0.00027 1.92582 A25 1.92675 -0.00001 -0.00016 0.00030 0.00015 1.92690 A26 1.89336 -0.00004 -0.00020 -0.00003 -0.00023 1.89314 A27 1.90455 -0.00007 -0.00016 -0.00019 -0.00035 1.90420 A28 1.85486 0.00004 0.00022 -0.00013 0.00009 1.85495 A29 1.89853 0.00010 0.00035 0.00046 0.00081 1.89935 A30 1.89833 -0.00007 -0.00019 -0.00044 -0.00064 1.89769 A31 1.98536 -0.00001 -0.00010 0.00009 -0.00002 1.98535 A32 1.87266 -0.00000 0.00001 0.00003 0.00003 1.87269 A33 1.90162 -0.00000 0.00009 0.00016 0.00025 1.90188 A34 1.90411 -0.00002 -0.00015 -0.00029 -0.00044 1.90366 A35 1.92620 0.00010 0.00014 0.00026 0.00040 1.92661 A36 1.90513 -0.00003 -0.00018 -0.00005 -0.00023 1.90490 A37 1.90510 -0.00001 0.00018 -0.00002 0.00017 1.90527 A38 1.98937 -0.00007 -0.00021 -0.00020 -0.00041 1.98896 A39 1.87771 -0.00001 0.00005 0.00018 0.00023 1.87794 A40 1.85755 0.00001 0.00004 -0.00018 -0.00014 1.85741 A41 1.91544 0.00006 0.00004 0.00033 0.00037 1.91581 A42 1.91009 0.00004 0.00012 0.00039 0.00052 1.91060 A43 1.84835 -0.00004 -0.00008 0.00004 -0.00004 1.84830 D1 -2.71796 0.00009 0.00683 0.00025 0.00708 -2.71088 D2 0.35414 0.00010 0.00323 0.00314 0.00637 0.36051 D3 1.42466 -0.00001 0.00574 0.00031 0.00605 1.43071 D4 -1.78642 -0.00001 0.00215 0.00320 0.00535 -1.78108 D5 -0.65795 -0.00004 0.00602 -0.00035 0.00567 -0.65229 D6 2.41415 -0.00003 0.00242 0.00254 0.00496 2.41911 D7 2.75384 -0.00011 -0.00395 0.00202 -0.00193 2.75191 D8 -0.40523 -0.00012 -0.00377 0.00081 -0.00296 -0.40819 D9 -1.39521 0.00004 -0.00319 0.00245 -0.00074 -1.39595 D10 1.72890 0.00002 -0.00300 0.00123 -0.00177 1.72713 D11 0.70170 0.00010 -0.00276 0.00338 0.00062 0.70232 D12 -2.45737 0.00009 -0.00258 0.00216 -0.00041 -2.45778 D13 -3.01914 0.00003 0.00147 -0.00092 0.00055 -3.01860 D14 -0.91209 0.00001 0.00160 -0.00092 0.00068 -0.91141 D15 1.08119 0.00005 0.00222 -0.00094 0.00128 1.08247 D16 1.17570 0.00002 0.00049 -0.00039 0.00010 1.17579 D17 -3.00043 0.00001 0.00062 -0.00039 0.00023 -3.00020 D18 -1.00716 0.00005 0.00124 -0.00041 0.00083 -1.00633 D19 -0.93232 -0.00003 0.00046 -0.00113 -0.00067 -0.93299 D20 1.17474 -0.00004 0.00059 -0.00113 -0.00054 1.17420 D21 -3.11518 -0.00000 0.00121 -0.00114 0.00006 -3.11511 D22 3.11048 -0.00004 -0.00201 0.00002 -0.00200 3.10849 D23 -0.03544 0.00000 -0.00125 0.00003 -0.00122 -0.03666 D24 0.04205 -0.00005 0.00174 -0.00302 -0.00127 0.04077 D25 -3.10388 -0.00000 0.00251 -0.00301 -0.00050 -3.10437 D26 3.09750 0.00013 0.00232 0.00060 0.00292 3.10043 D27 -0.02694 0.00014 0.00214 0.00179 0.00393 -0.02301 D28 3.02523 0.00001 0.00258 0.00122 0.00379 3.02903 D29 0.91365 0.00001 0.00265 0.00124 0.00388 0.91753 D30 -1.13163 0.00000 0.00253 0.00132 0.00385 -1.12778 D31 0.96014 -0.00000 0.00224 0.00113 0.00337 0.96351 D32 -1.15145 0.00001 0.00231 0.00115 0.00346 -1.14799 D33 3.08646 -0.00000 0.00220 0.00123 0.00343 3.08989 D34 -1.09709 0.00001 0.00196 0.00148 0.00344 -1.09365 D35 3.07451 0.00002 0.00203 0.00150 0.00353 3.07804 D36 1.02923 0.00001 0.00191 0.00159 0.00350 1.03273 D37 2.09857 0.00005 0.00044 0.00177 0.00221 2.10078 D38 -2.15023 0.00006 0.00054 0.00181 0.00235 -2.14788 D39 -0.02431 -0.00001 0.00014 0.00117 0.00130 -0.02300 D40 -1.03869 0.00000 -0.00033 0.00176 0.00143 -1.03726 D41 0.99570 0.00002 -0.00023 0.00180 0.00157 0.99727 D42 3.12161 -0.00006 -0.00063 0.00115 0.00053 3.12214 D43 -3.13398 -0.00000 -0.00011 0.00266 0.00255 -3.13143 D44 0.94994 0.00003 0.00020 0.00277 0.00296 0.95291 D45 -1.07381 0.00004 0.00015 0.00302 0.00317 -1.07064 D46 -1.00358 -0.00002 -0.00012 0.00255 0.00243 -1.00115 D47 3.08034 0.00001 0.00018 0.00266 0.00284 3.08318 D48 1.05659 0.00002 0.00013 0.00291 0.00304 1.05963 D49 1.01022 -0.00003 -0.00005 0.00228 0.00223 1.01244 D50 -1.18905 -0.00000 0.00025 0.00238 0.00264 -1.18641 D51 3.07038 0.00001 0.00021 0.00264 0.00284 3.07322 D52 3.08053 -0.00000 0.00010 -0.00469 -0.00459 3.07594 D53 -1.18136 0.00001 0.00009 -0.00423 -0.00414 -1.18550 D54 -1.05164 -0.00001 -0.00019 -0.00470 -0.00488 -1.05652 D55 0.96966 -0.00000 -0.00020 -0.00424 -0.00443 0.96523 D56 1.00363 -0.00004 -0.00023 -0.00492 -0.00516 0.99847 D57 3.02492 -0.00003 -0.00024 -0.00446 -0.00471 3.02022 Item Value Threshold Converged? Maximum Force 0.000293 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.020344 0.010000 NO RMS Displacement 0.005604 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452911 0.000000 3 C 1.520454 2.388188 0.000000 4 C 1.553326 2.485003 2.548882 0.000000 5 C 2.462974 1.365318 3.655330 3.237308 0.000000 6 O 2.389958 3.569651 1.348523 3.143230 4.700108 7 O 2.424002 2.700265 1.214142 3.363126 4.037823 8 C 2.612429 3.873204 3.188580 1.533009 4.589785 9 C 3.815932 2.442749 4.763658 4.570646 1.521364 10 O 2.793172 2.270788 4.193713 3.324568 1.226603 11 C 3.956739 5.014839 4.609480 2.541308 5.572763 12 N 5.071686 6.280502 5.528249 3.830783 6.857567 13 H 1.094824 2.079898 2.148770 2.164241 2.621365 14 H 2.107475 1.011613 2.441911 3.092553 2.082647 15 H 2.120714 2.609493 3.443656 1.095666 2.883017 16 H 2.166841 2.739210 2.757243 1.098422 3.645317 17 H 3.218811 4.239814 1.875458 3.950104 5.449468 18 H 2.821194 4.134036 3.507890 2.173035 4.666082 19 H 2.912637 4.261566 2.925861 2.174707 5.204257 20 H 4.449739 3.153664 5.534270 4.887292 2.141770 21 H 4.445069 3.168595 5.347638 5.366798 2.140331 22 H 4.012518 2.560433 4.658300 4.833945 2.203012 23 H 4.237266 5.133172 4.764008 2.737064 5.787730 24 H 4.205979 5.083513 5.154105 2.787122 5.374365 25 H 5.927816 7.048834 6.452594 4.580169 7.549691 26 H 5.273564 6.547285 5.447707 4.131896 7.292981 6 7 8 9 10 6 O 0.000000 7 O 2.251217 0.000000 8 C 3.133411 4.173928 0.000000 9 C 5.931140 4.820947 6.011572 0.000000 10 O 4.990652 4.845417 4.426964 2.410421 0.000000 11 C 4.598464 5.467127 1.531360 6.909633 5.312747 12 N 5.180663 6.445943 2.462596 8.257021 6.498689 13 H 2.536655 3.206830 2.800777 4.079447 2.542019 14 H 3.761954 2.262354 4.483461 2.602520 3.179642 15 H 4.096859 4.221237 2.160384 4.189012 2.722018 16 H 3.537161 3.210614 2.179568 4.741532 4.002676 17 H 0.976663 2.284618 3.914136 6.562250 5.856695 18 H 3.222476 4.645502 1.096809 6.167918 4.270906 19 H 2.584478 3.829858 1.098000 6.586668 5.205635 20 H 6.711350 5.618625 6.333863 1.094536 2.729779 21 H 6.413531 5.446092 6.722101 1.094236 2.714718 22 H 5.920720 4.438902 6.324707 1.094331 3.317176 23 H 4.930753 5.414041 2.163745 6.989284 5.719750 24 H 5.275334 6.041686 2.157017 6.672339 4.942952 25 H 6.172942 7.324232 3.350791 8.898876 7.154377 26 H 4.972795 6.283389 2.725255 8.684095 7.063314 11 12 13 14 15 11 C 0.000000 12 N 1.467522 0.000000 13 H 4.192009 5.135705 0.000000 14 H 5.609515 6.885167 2.895084 0.000000 15 H 2.742332 4.102698 2.473006 3.379499 0.000000 16 H 2.822683 4.170413 3.061162 3.025647 1.765096 17 H 5.293922 5.786753 3.465317 4.231185 4.956877 18 H 2.147606 2.672661 2.565199 4.883096 2.538666 19 H 2.156666 2.688054 3.198724 4.694186 3.073984 20 H 7.018540 8.409111 4.747292 3.364123 4.312203 21 H 7.696677 8.982174 4.486160 3.370579 4.976754 22 H 7.264498 8.633818 4.479515 2.275003 4.648631 23 H 1.106837 2.167467 4.720855 5.570106 3.004249 24 H 1.097413 2.081286 4.329808 5.787763 2.536807 25 H 2.050092 1.018793 6.023980 7.651735 4.709895 26 H 2.047192 1.019716 5.423403 7.042776 4.628354 16 17 18 19 20 16 H 0.000000 17 H 4.155413 0.000000 18 H 3.086692 4.092081 0.000000 19 H 2.518826 3.181475 1.756087 0.000000 20 H 4.986388 7.383997 6.539432 7.017496 0.000000 21 H 5.668671 7.040461 6.731142 7.296720 1.762831 22 H 4.801138 6.416064 6.612142 6.756451 1.781653 23 H 2.565653 5.515792 3.061541 2.536758 7.036280 24 H 3.192591 6.065976 2.472876 3.060026 6.649327 25 H 4.817317 6.765844 3.593670 3.638927 8.946263 26 H 4.334606 5.429165 3.068369 2.524553 8.914783 21 22 23 24 25 21 H 0.000000 22 H 1.782544 0.000000 23 H 7.880445 7.217950 0.000000 24 H 7.427245 7.159449 1.765273 0.000000 25 H 9.655133 9.297516 2.470397 2.350176 0.000000 26 H 9.431280 8.955050 2.435926 2.931081 1.626954 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455542 0.391989 0.257089 2 7 0 -1.769438 0.051415 -0.261210 3 6 0 -0.272723 1.886713 0.046951 4 6 0 0.661136 -0.435006 -0.437124 5 6 0 -2.457830 -1.040398 0.183937 6 8 0 0.646188 2.420129 0.877362 7 8 0 -0.865647 2.541174 -0.786273 8 6 0 2.067772 -0.276208 0.151327 9 6 0 -3.838655 -1.236575 -0.423834 10 8 0 -1.992880 -1.813422 1.015087 11 6 0 3.070682 -1.241098 -0.487596 12 7 0 4.399295 -1.067889 0.111076 13 1 0 -0.433971 0.169802 1.328913 14 1 0 -2.174001 0.700603 -0.923211 15 1 0 0.342544 -1.479062 -0.342623 16 1 0 0.657347 -0.191472 -1.508203 17 1 0 0.717344 3.364907 0.640291 18 1 0 2.051370 -0.457969 1.232846 19 1 0 2.424631 0.753540 0.017624 20 1 0 -3.867039 -2.206440 -0.930359 21 1 0 -4.576482 -1.269484 0.383558 22 1 0 -4.122043 -0.455112 -1.135569 23 1 0 3.052088 -1.108904 -1.586353 24 1 0 2.751415 -2.273006 -0.293816 25 1 0 5.043842 -1.755533 -0.275762 26 1 0 4.773618 -0.156090 -0.150312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1113086 0.4980321 0.3747266 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.2887550177 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -610.373386274 A.U. after 9 cycles Convg = 0.7550D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000102945 RMS 0.000030550 Step number 33 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 2.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00214 0.00234 0.00295 0.00343 Eigenvalues --- 0.00446 0.00643 0.01440 0.02443 0.03105 Eigenvalues --- 0.03181 0.03393 0.03470 0.04399 0.04473 Eigenvalues --- 0.04713 0.04774 0.04895 0.05518 0.05763 Eigenvalues --- 0.05889 0.07250 0.07297 0.08066 0.08230 Eigenvalues --- 0.08790 0.09094 0.12213 0.12601 0.12757 Eigenvalues --- 0.15590 0.15871 0.15974 0.16003 0.16085 Eigenvalues --- 0.16282 0.16756 0.17800 0.18587 0.21556 Eigenvalues --- 0.21921 0.22410 0.24049 0.24558 0.25234 Eigenvalues --- 0.26248 0.27519 0.28151 0.29089 0.30667 Eigenvalues --- 0.33860 0.34284 0.34337 0.34436 0.34480 Eigenvalues --- 0.34563 0.34586 0.34665 0.34714 0.34907 Eigenvalues --- 0.36146 0.36414 0.39031 0.43025 0.43979 Eigenvalues --- 0.44156 0.50889 0.62477 0.64354 0.72235 Eigenvalues --- 0.93278 1.016261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.449 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37225 -0.27176 -0.12340 0.02290 Cosine: 0.991 > 0.500 Length: 1.020 GDIIS step was calculated using 4 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00251368 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74560 0.00006 0.00031 0.00033 0.00064 2.74624 R2 2.87324 0.00001 -0.00011 0.00003 -0.00008 2.87316 R3 2.93536 -0.00009 -0.00006 -0.00060 -0.00065 2.93471 R4 2.06892 -0.00002 -0.00011 0.00008 -0.00003 2.06888 R5 2.58008 -0.00010 -0.00000 -0.00019 -0.00019 2.57989 R6 1.91167 -0.00010 -0.00007 -0.00011 -0.00017 1.91150 R7 2.54834 -0.00004 0.00015 -0.00002 0.00013 2.54847 R8 2.29440 0.00005 0.00003 0.00008 0.00011 2.29451 R9 2.89697 0.00002 0.00013 0.00001 0.00014 2.89711 R10 2.07051 -0.00001 -0.00009 -0.00003 -0.00012 2.07039 R11 2.07572 -0.00002 -0.00003 -0.00002 -0.00005 2.07567 R12 2.87496 -0.00003 -0.00005 -0.00011 -0.00016 2.87480 R13 2.31794 0.00004 0.00003 0.00007 0.00010 2.31804 R14 1.84563 0.00001 -0.00003 -0.00002 -0.00005 1.84558 R15 2.89385 -0.00000 0.00007 -0.00006 0.00000 2.89385 R16 2.07267 0.00001 -0.00001 0.00003 0.00002 2.07269 R17 2.07492 -0.00003 0.00003 -0.00008 -0.00004 2.07488 R18 2.06837 -0.00003 -0.00005 -0.00006 -0.00010 2.06827 R19 2.06781 0.00003 0.00004 0.00005 0.00009 2.06790 R20 2.06799 0.00001 0.00002 0.00003 0.00005 2.06803 R21 2.77321 -0.00003 -0.00000 -0.00009 -0.00009 2.77313 R22 2.09162 0.00001 0.00002 0.00001 0.00003 2.09165 R23 2.07381 0.00001 0.00001 0.00002 0.00003 2.07384 R24 1.92524 -0.00000 0.00000 -0.00001 -0.00001 1.92523 R25 1.92698 -0.00000 -0.00000 -0.00001 -0.00001 1.92697 A1 1.86489 -0.00001 -0.00032 0.00022 -0.00010 1.86479 A2 1.94538 -0.00002 0.00032 -0.00016 0.00016 1.94554 A3 1.89598 -0.00003 -0.00046 -0.00044 -0.00090 1.89508 A4 1.95539 0.00008 0.00028 0.00074 0.00103 1.95642 A5 1.90969 -0.00001 -0.00006 -0.00029 -0.00035 1.90934 A6 1.89159 -0.00001 0.00020 -0.00011 0.00009 1.89168 A7 2.12598 -0.00005 0.00013 -0.00027 -0.00015 2.12583 A8 2.03160 0.00006 -0.00004 0.00034 0.00029 2.03189 A9 2.12340 -0.00001 0.00005 0.00007 0.00012 2.12351 A10 1.96675 -0.00003 -0.00006 -0.00005 -0.00011 1.96664 A11 2.17249 0.00010 0.00007 0.00046 0.00053 2.17301 A12 2.14379 -0.00007 -0.00002 -0.00039 -0.00041 2.14338 A13 2.01854 0.00003 -0.00008 -0.00012 -0.00020 2.01834 A14 1.83355 -0.00001 0.00007 -0.00007 0.00000 1.83355 A15 1.89154 0.00000 0.00006 0.00018 0.00024 1.89178 A16 1.90965 -0.00002 0.00001 -0.00017 -0.00016 1.90949 A17 1.93317 -0.00001 -0.00014 0.00002 -0.00012 1.93305 A18 1.86959 0.00001 0.00010 0.00019 0.00029 1.86988 A19 2.01583 0.00001 -0.00009 0.00009 0.00000 2.01584 A20 2.13385 0.00002 0.00016 -0.00001 0.00016 2.13401 A21 2.13349 -0.00003 -0.00007 -0.00008 -0.00016 2.13334 A22 1.85752 -0.00007 -0.00022 -0.00034 -0.00056 1.85696 A23 1.95574 0.00002 0.00017 -0.00005 0.00012 1.95586 A24 1.92582 -0.00001 -0.00007 -0.00017 -0.00024 1.92558 A25 1.92690 -0.00000 0.00007 -0.00004 0.00003 1.92693 A26 1.89314 -0.00001 -0.00008 -0.00011 -0.00018 1.89295 A27 1.90420 -0.00000 -0.00011 0.00010 -0.00001 1.90419 A28 1.85495 0.00002 -0.00000 0.00029 0.00029 1.85524 A29 1.89935 0.00002 0.00029 0.00000 0.00029 1.89964 A30 1.89769 -0.00001 -0.00021 0.00004 -0.00017 1.89752 A31 1.98535 0.00001 -0.00003 0.00011 0.00008 1.98543 A32 1.87269 -0.00000 0.00001 -0.00004 -0.00003 1.87266 A33 1.90188 0.00000 0.00010 0.00004 0.00014 1.90202 A34 1.90366 -0.00002 -0.00015 -0.00016 -0.00032 1.90335 A35 1.92661 -0.00000 0.00012 -0.00013 -0.00001 1.92660 A36 1.90490 -0.00000 -0.00006 -0.00003 -0.00009 1.90481 A37 1.90527 0.00002 0.00005 0.00028 0.00033 1.90560 A38 1.98896 -0.00001 -0.00009 -0.00017 -0.00026 1.98870 A39 1.87794 -0.00000 0.00004 0.00002 0.00005 1.87799 A40 1.85741 -0.00000 -0.00005 0.00006 0.00001 1.85742 A41 1.91581 -0.00000 0.00011 -0.00016 -0.00006 1.91575 A42 1.91060 -0.00001 0.00018 -0.00021 -0.00003 1.91057 A43 1.84830 0.00000 -0.00000 -0.00008 -0.00008 1.84822 D1 -2.71088 0.00003 -0.00116 -0.00204 -0.00320 -2.71408 D2 0.36051 0.00004 0.00088 0.00016 0.00104 0.36155 D3 1.43071 -0.00005 -0.00150 -0.00300 -0.00450 1.42622 D4 -1.78108 -0.00004 0.00054 -0.00080 -0.00026 -1.78133 D5 -0.65229 -0.00001 -0.00165 -0.00248 -0.00413 -0.65642 D6 2.41911 0.00000 0.00039 -0.00029 0.00011 2.41921 D7 2.75191 -0.00004 0.00054 -0.00057 -0.00003 2.75188 D8 -0.40819 -0.00000 0.00019 0.00037 0.00056 -0.40763 D9 -1.39595 -0.00003 0.00090 -0.00017 0.00074 -1.39522 D10 1.72713 0.00001 0.00055 0.00078 0.00132 1.72845 D11 0.70232 0.00001 0.00130 -0.00002 0.00128 0.70360 D12 -2.45778 0.00005 0.00094 0.00092 0.00186 -2.45592 D13 -3.01860 0.00005 -0.00027 0.00317 0.00289 -3.01570 D14 -0.91141 0.00003 -0.00025 0.00282 0.00257 -0.90884 D15 1.08247 0.00004 -0.00008 0.00308 0.00301 1.08548 D16 1.17579 0.00002 -0.00028 0.00249 0.00221 1.17800 D17 -3.00020 0.00001 -0.00026 0.00215 0.00189 -2.99831 D18 -1.00633 0.00001 -0.00009 0.00241 0.00232 -1.00400 D19 -0.93299 -0.00001 -0.00052 0.00246 0.00194 -0.93105 D20 1.17420 -0.00003 -0.00050 0.00212 0.00162 1.17582 D21 -3.11511 -0.00002 -0.00032 0.00238 0.00206 -3.11306 D22 3.10849 -0.00002 0.00009 0.00057 0.00066 3.10914 D23 -0.03666 0.00001 0.00046 0.00153 0.00199 -0.03467 D24 0.04077 -0.00004 -0.00206 -0.00175 -0.00381 0.03696 D25 -3.10437 -0.00001 -0.00169 -0.00079 -0.00248 -3.10685 D26 3.10043 0.00008 0.00091 0.00231 0.00322 3.10365 D27 -0.02301 0.00004 0.00126 0.00138 0.00263 -0.02037 D28 3.02903 -0.00001 0.00103 0.00141 0.00244 3.03146 D29 0.91753 0.00000 0.00106 0.00170 0.00275 0.92028 D30 -1.12778 -0.00001 0.00106 0.00147 0.00253 -1.12525 D31 0.96351 -0.00000 0.00098 0.00170 0.00269 0.96620 D32 -1.14799 0.00001 0.00101 0.00200 0.00300 -1.14498 D33 3.08989 0.00000 0.00101 0.00177 0.00278 3.09266 D34 -1.09365 0.00000 0.00094 0.00157 0.00250 -1.09115 D35 3.07804 0.00002 0.00096 0.00186 0.00282 3.08086 D36 1.03273 0.00001 0.00096 0.00163 0.00259 1.03532 D37 2.10078 0.00003 0.00101 0.00162 0.00263 2.10341 D38 -2.14788 0.00003 0.00106 0.00160 0.00266 -2.14522 D39 -0.02300 0.00001 0.00069 0.00149 0.00219 -0.02082 D40 -1.03726 0.00000 0.00064 0.00066 0.00130 -1.03596 D41 0.99727 0.00001 0.00069 0.00064 0.00133 0.99859 D42 3.12214 -0.00002 0.00032 0.00053 0.00085 3.12299 D43 -3.13143 -0.00000 0.00098 -0.00106 -0.00008 -3.13151 D44 0.95291 0.00001 0.00106 -0.00074 0.00032 0.95323 D45 -1.07064 0.00000 0.00113 -0.00095 0.00018 -1.07047 D46 -1.00115 -0.00002 0.00096 -0.00139 -0.00043 -1.00158 D47 3.08318 -0.00000 0.00103 -0.00106 -0.00003 3.08316 D48 1.05963 -0.00001 0.00110 -0.00127 -0.00017 1.05946 D49 1.01244 -0.00001 0.00085 -0.00105 -0.00020 1.01225 D50 -1.18641 0.00001 0.00093 -0.00072 0.00021 -1.18620 D51 3.07322 0.00000 0.00100 -0.00093 0.00006 3.07329 D52 3.07594 0.00001 -0.00181 0.00129 -0.00052 3.07543 D53 -1.18550 0.00001 -0.00165 0.00098 -0.00067 -1.18616 D54 -1.05652 0.00000 -0.00187 0.00103 -0.00084 -1.05736 D55 0.96523 -0.00000 -0.00170 0.00072 -0.00099 0.96424 D56 0.99847 -0.00001 -0.00196 0.00102 -0.00094 0.99753 D57 3.02022 -0.00001 -0.00180 0.00071 -0.00109 3.01913 Item Value Threshold Converged? Maximum Force 0.000103 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.008333 0.010000 YES RMS Displacement 0.002513 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4529 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5205 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = -0.0001 ! ! R4 R(1,13) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3653 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0116 -DE/DX = -0.0001 ! ! R7 R(3,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(3,7) 1.2141 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.533 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0984 -DE/DX = 0.0 ! ! R12 R(5,9) 1.5214 -DE/DX = 0.0 ! ! R13 R(5,10) 1.2266 -DE/DX = 0.0 ! ! R14 R(6,17) 0.9767 -DE/DX = 0.0 ! ! R15 R(8,11) 1.5314 -DE/DX = 0.0 ! ! R16 R(8,18) 1.0968 -DE/DX = 0.0 ! ! R17 R(8,19) 1.098 -DE/DX = 0.0 ! ! R18 R(9,20) 1.0945 -DE/DX = 0.0 ! ! R19 R(9,21) 1.0942 -DE/DX = 0.0 ! ! R20 R(9,22) 1.0943 -DE/DX = 0.0 ! ! R21 R(11,12) 1.4675 -DE/DX = 0.0 ! ! R22 R(11,23) 1.1068 -DE/DX = 0.0 ! ! R23 R(11,24) 1.0974 -DE/DX = 0.0 ! ! R24 R(12,25) 1.0188 -DE/DX = 0.0 ! ! R25 R(12,26) 1.0197 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.8504 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.4618 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.6316 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.0358 -DE/DX = 0.0001 ! ! A5 A(3,1,13) 109.4172 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.3801 -DE/DX = 0.0 ! ! A7 A(1,2,5) 121.8097 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4023 -DE/DX = 0.0001 ! ! A9 A(5,2,14) 121.6617 -DE/DX = 0.0 ! ! A10 A(1,3,6) 112.6865 -DE/DX = 0.0 ! ! A11 A(1,3,7) 124.4744 -DE/DX = 0.0001 ! ! A12 A(6,3,7) 122.8302 -DE/DX = -0.0001 ! ! A13 A(1,4,8) 115.6538 -DE/DX = 0.0 ! ! A14 A(1,4,15) 105.0547 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.3774 -DE/DX = 0.0 ! ! A16 A(8,4,15) 109.4148 -DE/DX = 0.0 ! ! A17 A(8,4,16) 110.7626 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.1197 -DE/DX = 0.0 ! ! A19 A(2,5,9) 115.4986 -DE/DX = 0.0 ! ! A20 A(2,5,10) 122.2609 -DE/DX = 0.0 ! ! A21 A(9,5,10) 122.2402 -DE/DX = 0.0 ! ! A22 A(3,6,17) 106.4281 -DE/DX = -0.0001 ! ! A23 A(4,8,11) 112.0556 -DE/DX = 0.0 ! ! A24 A(4,8,18) 110.3415 -DE/DX = 0.0 ! ! A25 A(4,8,19) 110.403 -DE/DX = 0.0 ! ! A26 A(11,8,18) 108.4687 -DE/DX = 0.0 ! ! A27 A(11,8,19) 109.1027 -DE/DX = 0.0 ! ! A28 A(18,8,19) 106.281 -DE/DX = 0.0 ! ! A29 A(5,9,20) 108.8246 -DE/DX = 0.0 ! ! A30 A(5,9,21) 108.7299 -DE/DX = 0.0 ! ! A31 A(5,9,22) 113.7519 -DE/DX = 0.0 ! ! A32 A(20,9,21) 107.2972 -DE/DX = 0.0 ! ! A33 A(20,9,22) 108.9696 -DE/DX = 0.0 ! ! A34 A(21,9,22) 109.0719 -DE/DX = 0.0 ! ! A35 A(8,11,12) 110.3864 -DE/DX = 0.0 ! ! A36 A(8,11,23) 109.1428 -DE/DX = 0.0 ! ! A37 A(8,11,24) 109.1638 -DE/DX = 0.0 ! ! A38 A(12,11,23) 113.959 -DE/DX = 0.0 ! ! A39 A(12,11,24) 107.598 -DE/DX = 0.0 ! ! A40 A(23,11,24) 106.4219 -DE/DX = 0.0 ! ! A41 A(11,12,25) 109.7679 -DE/DX = 0.0 ! ! A42 A(11,12,26) 109.4695 -DE/DX = 0.0 ! ! A43 A(25,12,26) 105.8999 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.3222 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 20.6557 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 81.9739 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) -102.0482 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -37.3732 -DE/DX = 0.0 ! ! D6 D(13,1,2,14) 138.6046 -DE/DX = 0.0 ! ! D7 D(2,1,3,6) 157.6729 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -23.3876 -DE/DX = 0.0 ! ! D9 D(4,1,3,6) -79.9823 -DE/DX = 0.0 ! ! D10 D(4,1,3,7) 98.9572 -DE/DX = 0.0 ! ! D11 D(13,1,3,6) 40.24 -DE/DX = 0.0 ! ! D12 D(13,1,3,7) -140.8205 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) -172.9529 -DE/DX = 0.0 ! ! D14 D(2,1,4,15) -52.2198 -DE/DX = 0.0 ! ! D15 D(2,1,4,16) 62.0209 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) 67.368 -DE/DX = 0.0 ! ! D17 D(3,1,4,15) -171.8989 -DE/DX = 0.0 ! ! D18 D(3,1,4,16) -57.6582 -DE/DX = 0.0 ! ! D19 D(13,1,4,8) -53.4565 -DE/DX = 0.0 ! ! D20 D(13,1,4,15) 67.2766 -DE/DX = 0.0 ! ! D21 D(13,1,4,16) -178.4827 -DE/DX = 0.0 ! ! D22 D(1,2,5,9) 178.1032 -DE/DX = 0.0 ! ! D23 D(1,2,5,10) -2.1004 -DE/DX = 0.0 ! ! D24 D(14,2,5,9) 2.3361 -DE/DX = 0.0 ! ! D25 D(14,2,5,10) -177.8675 -DE/DX = 0.0 ! ! D26 D(1,3,6,17) 177.6413 -DE/DX = 0.0001 ! ! D27 D(7,3,6,17) -1.3183 -DE/DX = 0.0 ! ! D28 D(1,4,8,11) 173.5505 -DE/DX = 0.0 ! ! D29 D(1,4,8,18) 52.5706 -DE/DX = 0.0 ! ! D30 D(1,4,8,19) -64.617 -DE/DX = 0.0 ! ! D31 D(15,4,8,11) 55.205 -DE/DX = 0.0 ! ! D32 D(15,4,8,18) -65.7749 -DE/DX = 0.0 ! ! D33 D(15,4,8,19) 177.0375 -DE/DX = 0.0 ! ! D34 D(16,4,8,11) -62.6615 -DE/DX = 0.0 ! ! D35 D(16,4,8,18) 176.3586 -DE/DX = 0.0 ! ! D36 D(16,4,8,19) 59.171 -DE/DX = 0.0 ! ! D37 D(2,5,9,20) 120.366 -DE/DX = 0.0 ! ! D38 D(2,5,9,21) -123.0644 -DE/DX = 0.0 ! ! D39 D(2,5,9,22) -1.3181 -DE/DX = 0.0 ! ! D40 D(10,5,9,20) -59.4305 -DE/DX = 0.0 ! ! D41 D(10,5,9,21) 57.1391 -DE/DX = 0.0 ! ! D42 D(10,5,9,22) 178.8854 -DE/DX = 0.0 ! ! D43 D(4,8,11,12) -179.4175 -DE/DX = 0.0 ! ! D44 D(4,8,11,23) 54.5976 -DE/DX = 0.0 ! ! D45 D(4,8,11,24) -61.3434 -DE/DX = 0.0 ! ! D46 D(18,8,11,12) -57.3617 -DE/DX = 0.0 ! ! D47 D(18,8,11,23) 176.6534 -DE/DX = 0.0 ! ! D48 D(18,8,11,24) 60.7124 -DE/DX = 0.0 ! ! D49 D(19,8,11,12) 58.0086 -DE/DX = 0.0 ! ! D50 D(19,8,11,23) -67.9763 -DE/DX = 0.0 ! ! D51 D(19,8,11,24) 176.0827 -DE/DX = 0.0 ! ! D52 D(8,11,12,25) 176.2386 -DE/DX = 0.0 ! ! D53 D(8,11,12,26) -67.9239 -DE/DX = 0.0 ! ! D54 D(23,11,12,25) -60.5341 -DE/DX = 0.0 ! ! D55 D(23,11,12,26) 55.3033 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 57.2083 -DE/DX = 0.0 ! ! D57 D(24,11,12,26) 173.0458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452911 0.000000 3 C 1.520454 2.388188 0.000000 4 C 1.553326 2.485003 2.548882 0.000000 5 C 2.462974 1.365318 3.655330 3.237308 0.000000 6 O 2.389958 3.569651 1.348523 3.143230 4.700108 7 O 2.424002 2.700265 1.214142 3.363126 4.037823 8 C 2.612429 3.873204 3.188580 1.533009 4.589785 9 C 3.815932 2.442749 4.763658 4.570646 1.521364 10 O 2.793172 2.270788 4.193713 3.324568 1.226603 11 C 3.956739 5.014839 4.609480 2.541308 5.572763 12 N 5.071686 6.280502 5.528249 3.830783 6.857567 13 H 1.094824 2.079898 2.148770 2.164241 2.621365 14 H 2.107475 1.011613 2.441911 3.092553 2.082647 15 H 2.120714 2.609493 3.443656 1.095666 2.883017 16 H 2.166841 2.739210 2.757243 1.098422 3.645317 17 H 3.218811 4.239814 1.875458 3.950104 5.449468 18 H 2.821194 4.134036 3.507890 2.173035 4.666082 19 H 2.912637 4.261566 2.925861 2.174707 5.204257 20 H 4.449739 3.153664 5.534270 4.887292 2.141770 21 H 4.445069 3.168595 5.347638 5.366798 2.140331 22 H 4.012518 2.560433 4.658300 4.833945 2.203012 23 H 4.237266 5.133172 4.764008 2.737064 5.787730 24 H 4.205979 5.083513 5.154105 2.787122 5.374365 25 H 5.927816 7.048834 6.452594 4.580169 7.549691 26 H 5.273564 6.547285 5.447707 4.131896 7.292981 6 7 8 9 10 6 O 0.000000 7 O 2.251217 0.000000 8 C 3.133411 4.173928 0.000000 9 C 5.931140 4.820947 6.011572 0.000000 10 O 4.990652 4.845417 4.426964 2.410421 0.000000 11 C 4.598464 5.467127 1.531360 6.909633 5.312747 12 N 5.180663 6.445943 2.462596 8.257021 6.498689 13 H 2.536655 3.206830 2.800777 4.079447 2.542019 14 H 3.761954 2.262354 4.483461 2.602520 3.179642 15 H 4.096859 4.221237 2.160384 4.189012 2.722018 16 H 3.537161 3.210614 2.179568 4.741532 4.002676 17 H 0.976663 2.284618 3.914136 6.562250 5.856695 18 H 3.222476 4.645502 1.096809 6.167918 4.270906 19 H 2.584478 3.829858 1.098000 6.586668 5.205635 20 H 6.711350 5.618625 6.333863 1.094536 2.729779 21 H 6.413531 5.446092 6.722101 1.094236 2.714718 22 H 5.920720 4.438902 6.324707 1.094331 3.317176 23 H 4.930753 5.414041 2.163745 6.989284 5.719750 24 H 5.275334 6.041686 2.157017 6.672339 4.942952 25 H 6.172942 7.324232 3.350791 8.898876 7.154377 26 H 4.972795 6.283389 2.725255 8.684095 7.063314 11 12 13 14 15 11 C 0.000000 12 N 1.467522 0.000000 13 H 4.192009 5.135705 0.000000 14 H 5.609515 6.885167 2.895084 0.000000 15 H 2.742332 4.102698 2.473006 3.379499 0.000000 16 H 2.822683 4.170413 3.061162 3.025647 1.765096 17 H 5.293922 5.786753 3.465317 4.231185 4.956877 18 H 2.147606 2.672661 2.565199 4.883096 2.538666 19 H 2.156666 2.688054 3.198724 4.694186 3.073984 20 H 7.018540 8.409111 4.747292 3.364123 4.312203 21 H 7.696677 8.982174 4.486160 3.370579 4.976754 22 H 7.264498 8.633818 4.479515 2.275003 4.648631 23 H 1.106837 2.167467 4.720855 5.570106 3.004249 24 H 1.097413 2.081286 4.329808 5.787763 2.536807 25 H 2.050092 1.018793 6.023980 7.651735 4.709895 26 H 2.047192 1.019716 5.423403 7.042776 4.628354 16 17 18 19 20 16 H 0.000000 17 H 4.155413 0.000000 18 H 3.086692 4.092081 0.000000 19 H 2.518826 3.181475 1.756087 0.000000 20 H 4.986388 7.383997 6.539432 7.017496 0.000000 21 H 5.668671 7.040461 6.731142 7.296720 1.762831 22 H 4.801138 6.416064 6.612142 6.756451 1.781653 23 H 2.565653 5.515792 3.061541 2.536758 7.036280 24 H 3.192591 6.065976 2.472876 3.060026 6.649327 25 H 4.817317 6.765844 3.593670 3.638927 8.946263 26 H 4.334606 5.429165 3.068369 2.524553 8.914783 21 22 23 24 25 21 H 0.000000 22 H 1.782544 0.000000 23 H 7.880445 7.217950 0.000000 24 H 7.427245 7.159449 1.765273 0.000000 25 H 9.655133 9.297516 2.470397 2.350176 0.000000 26 H 9.431280 8.955050 2.435926 2.931081 1.626954 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455542 0.391989 0.257089 2 7 0 -1.769438 0.051415 -0.261210 3 6 0 -0.272723 1.886713 0.046951 4 6 0 0.661136 -0.435006 -0.437124 5 6 0 -2.457830 -1.040398 0.183937 6 8 0 0.646188 2.420129 0.877362 7 8 0 -0.865647 2.541174 -0.786273 8 6 0 2.067772 -0.276208 0.151327 9 6 0 -3.838655 -1.236575 -0.423834 10 8 0 -1.992880 -1.813422 1.015087 11 6 0 3.070682 -1.241098 -0.487596 12 7 0 4.399295 -1.067889 0.111076 13 1 0 -0.433971 0.169802 1.328913 14 1 0 -2.174001 0.700603 -0.923211 15 1 0 0.342544 -1.479062 -0.342623 16 1 0 0.657347 -0.191472 -1.508203 17 1 0 0.717344 3.364907 0.640291 18 1 0 2.051370 -0.457969 1.232846 19 1 0 2.424631 0.753540 0.017624 20 1 0 -3.867039 -2.206440 -0.930359 21 1 0 -4.576482 -1.269484 0.383558 22 1 0 -4.122043 -0.455112 -1.135569 23 1 0 3.052088 -1.108904 -1.586353 24 1 0 2.751415 -2.273006 -0.293816 25 1 0 5.043842 -1.755533 -0.275762 26 1 0 4.773618 -0.156090 -0.150312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1113086 0.4980321 0.3747266 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21511 -19.15823 -19.10475 -14.35872 -14.31046 Alpha occ. eigenvalues -- -10.33700 -10.28505 -10.24445 -10.20627 -10.19307 Alpha occ. eigenvalues -- -10.19024 -10.18060 -1.12436 -1.03463 -1.02521 Alpha occ. eigenvalues -- -0.92367 -0.87723 -0.79904 -0.74875 -0.71713 Alpha occ. eigenvalues -- -0.66121 -0.61997 -0.59096 -0.57901 -0.51906 Alpha occ. eigenvalues -- -0.50525 -0.48987 -0.47747 -0.46821 -0.46394 Alpha occ. eigenvalues -- -0.45457 -0.44083 -0.43336 -0.41322 -0.40089 Alpha occ. eigenvalues -- -0.39633 -0.39140 -0.37370 -0.36105 -0.34965 Alpha occ. eigenvalues -- -0.34397 -0.33472 -0.32638 -0.29489 -0.25188 Alpha occ. eigenvalues -- -0.24480 -0.23226 Alpha virt. eigenvalues -- -0.00822 0.03257 0.06066 0.08112 0.08902 Alpha virt. eigenvalues -- 0.11365 0.12239 0.12926 0.13825 0.15208 Alpha virt. eigenvalues -- 0.16278 0.17387 0.17719 0.18053 0.19081 Alpha virt. eigenvalues -- 0.19510 0.20379 0.21285 0.23538 0.24774 Alpha virt. eigenvalues -- 0.24975 0.27239 0.30121 0.30449 0.34577 Alpha virt. eigenvalues -- 0.37636 0.42342 0.49305 0.51165 0.51706 Alpha virt. eigenvalues -- 0.52491 0.54138 0.54774 0.57679 0.58230 Alpha virt. eigenvalues -- 0.59428 0.62437 0.62909 0.63807 0.65592 Alpha virt. eigenvalues -- 0.66222 0.67816 0.68821 0.70642 0.73235 Alpha virt. eigenvalues -- 0.73831 0.75495 0.77161 0.78926 0.80072 Alpha virt. eigenvalues -- 0.81263 0.82136 0.82769 0.84313 0.85290 Alpha virt. eigenvalues -- 0.86284 0.89006 0.89825 0.89978 0.90964 Alpha virt. eigenvalues -- 0.91512 0.91980 0.92914 0.93729 0.93879 Alpha virt. eigenvalues -- 0.94938 0.95401 0.95684 0.96673 1.01043 Alpha virt. eigenvalues -- 1.01556 1.05069 1.06486 1.07963 1.10294 Alpha virt. eigenvalues -- 1.12840 1.13485 1.19400 1.23499 1.28131 Alpha virt. eigenvalues -- 1.29345 1.34483 1.35641 1.38629 1.39459 Alpha virt. eigenvalues -- 1.43609 1.47243 1.49840 1.50104 1.50417 Alpha virt. eigenvalues -- 1.57882 1.61847 1.65260 1.67657 1.70423 Alpha virt. eigenvalues -- 1.71431 1.74806 1.75916 1.77765 1.80214 Alpha virt. eigenvalues -- 1.82120 1.82245 1.84172 1.84612 1.86241 Alpha virt. eigenvalues -- 1.87128 1.89463 1.91762 1.93449 1.94866 Alpha virt. eigenvalues -- 1.95905 1.96837 1.98707 2.00149 2.02225 Alpha virt. eigenvalues -- 2.05294 2.08968 2.11265 2.12270 2.19039 Alpha virt. eigenvalues -- 2.21667 2.22233 2.23090 2.28755 2.30941 Alpha virt. eigenvalues -- 2.34061 2.35050 2.37920 2.38953 2.41499 Alpha virt. eigenvalues -- 2.42845 2.45202 2.49549 2.49810 2.55663 Alpha virt. eigenvalues -- 2.60850 2.61469 2.67032 2.68550 2.71465 Alpha virt. eigenvalues -- 2.73436 2.79274 2.82208 2.84644 2.92401 Alpha virt. eigenvalues -- 2.96924 2.99457 3.08516 3.17741 3.78221 Alpha virt. eigenvalues -- 3.86947 3.99461 4.05931 4.14052 4.18666 Alpha virt. eigenvalues -- 4.20171 4.29256 4.37243 4.49065 4.52647 Alpha virt. eigenvalues -- 4.65264 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.015660 2 N -0.612374 3 C 0.573278 4 C -0.273591 5 C 0.600416 6 O -0.556167 7 O -0.473125 8 C -0.254530 9 C -0.534541 10 O -0.517973 11 C -0.136430 12 N -0.714923 13 H 0.193250 14 H 0.342877 15 H 0.178053 16 H 0.137583 17 H 0.414086 18 H 0.159220 19 H 0.132053 20 H 0.184504 21 H 0.185672 22 H 0.147102 23 H 0.109658 24 H 0.144913 25 H 0.296315 26 H 0.290334 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.177591 2 N -0.269496 3 C 0.573278 4 C 0.042044 5 C 0.600416 6 O -0.142081 7 O -0.473125 8 C 0.036743 9 C -0.017263 10 O -0.517973 11 C 0.118141 12 N -0.128274 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2986.6167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8207 Y= 2.2114 Z= -2.5219 Tot= 3.4530 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H14N2O3\MILO\27-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_alpha_acetyl_DL_ornithine_3726\\0 ,1\C,0.6467803953,-0.0773766152,0.0543699862\N,1.0027326226,-1.4801467 467,-0.0740162715\C,1.292895461,0.4258216159,1.3354274373\C,-0.8939891 425,0.1195633781,0.0624219676\C,1.029637103,-2.1077551938,-1.286236525 9\O,1.4584722904,1.7641159116,1.3435412983\O,1.6127874926,-0.282690278 2,2.2680687717\C,-1.3773963488,1.5738653939,0.0244823125\C,1.465105513 2,-3.5652218706,-1.2596366715\O,0.719846816,-1.5362561982,-2.326416070 7\C,-2.8984492165,1.670546058,-0.1242282466\N,-3.3192967749,3.07567096 9,-0.1704006052\H,1.0600559143,0.4679912022,-0.8002737132\H,1.29040256 48,-1.9506820144,0.7740421314\H,-1.2528470951,-0.4068893222,-0.8289552 185\H,-1.3055959554,-0.4049421172,0.9353513784\H,1.8405925591,1.989887 9431,2.2135307699\H,-0.9117851839,2.108706299,-0.8122624286\H,-1.07117 03051,2.1029512056,0.9365670038\H,0.6558239802,-4.1830149665,-1.661388 9574\H,2.3269875042,-3.686579103,-1.9227997313\H,1.7280320497,-3.92854 17514,-0.2614239964\H,-3.3799209577,1.0833766007,0.6810695775\H,-3.198 3102428,1.2031097517,-1.0707496484\H,-4.3237948957,3.1293796091,-0.331 7661062\H,-3.1588762508,3.5085650277,0.7388235248\\Version=IA64L-G03Re vC.02\State=1-A\HF=-610.3733863\RMSD=7.550e-09\RMSF=5.361e-05\Dipole=- 0.2107973,-0.0292328,1.3417576\PG=C01 [X(C7H14N2O3)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 17 minutes 38.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 10:03:27 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-20663.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24773. 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_alpha_acetyl_DL_ornithine_3726 -------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.6467803953,-0.0773766152,0.0543699862 N,0,1.0027326226,-1.4801467467,-0.0740162715 C,0,1.292895461,0.4258216159,1.3354274373 C,0,-0.8939891425,0.1195633781,0.0624219676 C,0,1.029637103,-2.1077551938,-1.2862365259 O,0,1.4584722904,1.7641159116,1.3435412983 O,0,1.6127874926,-0.2826902782,2.2680687717 C,0,-1.3773963488,1.5738653939,0.0244823125 C,0,1.4651055132,-3.5652218706,-1.2596366715 O,0,0.719846816,-1.5362561982,-2.3264160707 C,0,-2.8984492165,1.670546058,-0.1242282466 N,0,-3.3192967749,3.075670969,-0.1704006052 H,0,1.0600559143,0.4679912022,-0.8002737132 H,0,1.2904025648,-1.9506820144,0.7740421314 H,0,-1.2528470951,-0.4068893222,-0.8289552185 H,0,-1.3055959554,-0.4049421172,0.9353513784 H,0,1.8405925591,1.9898879431,2.2135307699 H,0,-0.9117851839,2.108706299,-0.8122624286 H,0,-1.0711703051,2.1029512056,0.9365670038 H,0,0.6558239802,-4.1830149665,-1.6613889574 H,0,2.3269875042,-3.686579103,-1.9227997313 H,0,1.7280320497,-3.9285417514,-0.2614239964 H,0,-3.3799209577,1.0833766007,0.6810695775 H,0,-3.1983102428,1.2031097517,-1.0707496484 H,0,-4.3237948957,3.1293796091,-0.3317661062 H,0,-3.1588762508,3.5085650277,0.7388235248 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452911 0.000000 3 C 1.520454 2.388188 0.000000 4 C 1.553326 2.485003 2.548882 0.000000 5 C 2.462974 1.365318 3.655330 3.237308 0.000000 6 O 2.389958 3.569651 1.348523 3.143230 4.700108 7 O 2.424002 2.700265 1.214142 3.363126 4.037823 8 C 2.612429 3.873204 3.188580 1.533009 4.589785 9 C 3.815932 2.442749 4.763658 4.570646 1.521364 10 O 2.793172 2.270788 4.193713 3.324568 1.226603 11 C 3.956739 5.014839 4.609480 2.541308 5.572763 12 N 5.071686 6.280502 5.528249 3.830783 6.857567 13 H 1.094824 2.079898 2.148770 2.164241 2.621365 14 H 2.107475 1.011613 2.441911 3.092553 2.082647 15 H 2.120714 2.609493 3.443656 1.095666 2.883017 16 H 2.166841 2.739210 2.757243 1.098422 3.645317 17 H 3.218811 4.239814 1.875458 3.950104 5.449468 18 H 2.821194 4.134036 3.507890 2.173035 4.666082 19 H 2.912637 4.261566 2.925861 2.174707 5.204257 20 H 4.449739 3.153664 5.534270 4.887292 2.141770 21 H 4.445069 3.168595 5.347638 5.366798 2.140331 22 H 4.012518 2.560433 4.658300 4.833945 2.203012 23 H 4.237266 5.133172 4.764008 2.737064 5.787730 24 H 4.205979 5.083513 5.154105 2.787122 5.374365 25 H 5.927816 7.048834 6.452594 4.580169 7.549691 26 H 5.273564 6.547285 5.447707 4.131896 7.292981 6 7 8 9 10 6 O 0.000000 7 O 2.251217 0.000000 8 C 3.133411 4.173928 0.000000 9 C 5.931140 4.820947 6.011572 0.000000 10 O 4.990652 4.845417 4.426964 2.410421 0.000000 11 C 4.598464 5.467127 1.531360 6.909633 5.312747 12 N 5.180663 6.445943 2.462596 8.257021 6.498689 13 H 2.536655 3.206830 2.800777 4.079447 2.542019 14 H 3.761954 2.262354 4.483461 2.602520 3.179642 15 H 4.096859 4.221237 2.160384 4.189012 2.722018 16 H 3.537161 3.210614 2.179568 4.741532 4.002676 17 H 0.976663 2.284618 3.914136 6.562250 5.856695 18 H 3.222476 4.645502 1.096809 6.167918 4.270906 19 H 2.584478 3.829858 1.098000 6.586668 5.205635 20 H 6.711350 5.618625 6.333863 1.094536 2.729779 21 H 6.413531 5.446092 6.722101 1.094236 2.714718 22 H 5.920720 4.438902 6.324707 1.094331 3.317176 23 H 4.930753 5.414041 2.163745 6.989284 5.719750 24 H 5.275334 6.041686 2.157017 6.672339 4.942952 25 H 6.172942 7.324232 3.350791 8.898876 7.154377 26 H 4.972795 6.283389 2.725255 8.684095 7.063314 11 12 13 14 15 11 C 0.000000 12 N 1.467522 0.000000 13 H 4.192009 5.135705 0.000000 14 H 5.609515 6.885167 2.895084 0.000000 15 H 2.742332 4.102698 2.473006 3.379499 0.000000 16 H 2.822683 4.170413 3.061162 3.025647 1.765096 17 H 5.293922 5.786753 3.465317 4.231185 4.956877 18 H 2.147606 2.672661 2.565199 4.883096 2.538666 19 H 2.156666 2.688054 3.198724 4.694186 3.073984 20 H 7.018540 8.409111 4.747292 3.364123 4.312203 21 H 7.696677 8.982174 4.486160 3.370579 4.976754 22 H 7.264498 8.633818 4.479515 2.275003 4.648631 23 H 1.106837 2.167467 4.720855 5.570106 3.004249 24 H 1.097413 2.081286 4.329808 5.787763 2.536807 25 H 2.050092 1.018793 6.023980 7.651735 4.709895 26 H 2.047192 1.019716 5.423403 7.042776 4.628354 16 17 18 19 20 16 H 0.000000 17 H 4.155413 0.000000 18 H 3.086692 4.092081 0.000000 19 H 2.518826 3.181475 1.756087 0.000000 20 H 4.986388 7.383997 6.539432 7.017496 0.000000 21 H 5.668671 7.040461 6.731142 7.296720 1.762831 22 H 4.801138 6.416064 6.612142 6.756451 1.781653 23 H 2.565653 5.515792 3.061541 2.536758 7.036280 24 H 3.192591 6.065976 2.472876 3.060026 6.649327 25 H 4.817317 6.765844 3.593670 3.638927 8.946263 26 H 4.334606 5.429165 3.068369 2.524553 8.914783 21 22 23 24 25 21 H 0.000000 22 H 1.782544 0.000000 23 H 7.880445 7.217950 0.000000 24 H 7.427245 7.159449 1.765273 0.000000 25 H 9.655133 9.297516 2.470397 2.350176 0.000000 26 H 9.431280 8.955050 2.435926 2.931081 1.626954 26 26 H 0.000000 Framework group C1[X(C7H14N2O3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455542 0.391989 0.257089 2 7 0 -1.769438 0.051415 -0.261210 3 6 0 -0.272723 1.886713 0.046951 4 6 0 0.661136 -0.435006 -0.437124 5 6 0 -2.457830 -1.040398 0.183937 6 8 0 0.646188 2.420129 0.877362 7 8 0 -0.865647 2.541174 -0.786273 8 6 0 2.067772 -0.276208 0.151327 9 6 0 -3.838655 -1.236575 -0.423834 10 8 0 -1.992880 -1.813422 1.015087 11 6 0 3.070682 -1.241098 -0.487596 12 7 0 4.399295 -1.067889 0.111076 13 1 0 -0.433971 0.169802 1.328913 14 1 0 -2.174001 0.700603 -0.923211 15 1 0 0.342544 -1.479062 -0.342623 16 1 0 0.657347 -0.191472 -1.508203 17 1 0 0.717344 3.364907 0.640291 18 1 0 2.051370 -0.457969 1.232846 19 1 0 2.424631 0.753540 0.017624 20 1 0 -3.867039 -2.206440 -0.930359 21 1 0 -4.576482 -1.269484 0.383558 22 1 0 -4.122043 -0.455112 -1.135569 23 1 0 3.052088 -1.108904 -1.586353 24 1 0 2.751415 -2.273006 -0.293816 25 1 0 5.043842 -1.755533 -0.275762 26 1 0 4.773618 -0.156090 -0.150312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1113086 0.4980321 0.3747266 178 basis functions, 264 primitive gaussians, 178 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 730.2887550177 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RPBE+HF-PBE) = -606.402472097 A.U. after 12 cycles Convg = 0.5670D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 178 NOA= 47 NOB= 47 NVA= 131 NVB= 131 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 156.8743 Anisotropy = 24.7474 XX= 170.2082 YX= 5.2476 ZX= 0.4968 XY= 7.6747 YY= 157.2839 ZY= 14.0991 XZ= -6.5000 YZ= 15.9728 ZZ= 143.1307 Eigenvalues: 132.6216 164.6287 173.3726 2 N Isotropic = 164.1188 Anisotropy = 117.4407 XX= 165.4265 YX= 34.9285 ZX= -30.1536 XY= 78.9988 YY= 195.8144 ZY= 27.3241 XZ= -63.5378 YZ= 3.6136 ZZ= 131.1154 Eigenvalues: 78.8308 171.1129 242.4125 3 C Isotropic = 48.6196 Anisotropy = 93.4414 XX= 59.5175 YX= -61.9397 ZX= -39.3478 XY= -49.0097 YY= 13.0825 ZY= -21.4298 XZ= -41.6920 YZ= -36.5979 ZZ= 73.2589 Eigenvalues: -42.9018 77.8467 110.9139 4 C Isotropic = 175.7287 Anisotropy = 33.3717 XX= 195.8558 YX= -9.5089 ZX= 1.0696 XY= -6.9116 YY= 164.3854 ZY= 17.5472 XZ= 3.2737 YZ= 13.6884 ZZ= 166.9448 Eigenvalues: 148.7845 180.4250 197.9764 5 C Isotropic = 60.5808 Anisotropy = 97.0074 XX= 16.1372 YX= -49.2240 ZX= -23.6165 XY= -58.1593 YY= 60.2337 ZY= 16.1173 XZ= -12.0573 YZ= 17.5086 ZZ= 105.3715 Eigenvalues: -20.1036 76.5936 125.2524 6 O Isotropic = 160.9554 Anisotropy = 160.2249 XX= 225.0934 YX= 102.1353 ZX= -4.5504 XY= 7.8433 YY= 78.7419 ZY= 54.8121 XZ= 19.8468 YZ= 128.7069 ZZ= 179.0308 Eigenvalues: 15.1105 199.9836 267.7720 7 O Isotropic = -44.7593 Anisotropy = 533.0728 XX= 21.1668 YX= -54.4760 ZX= -288.9120 XY= -62.7090 YY= -159.7219 ZY= 71.6449 XZ= -275.6602 YZ= 52.7069 ZZ= 4.2772 Eigenvalues: -269.8397 -175.0608 310.6226 8 C Isotropic = 178.3794 Anisotropy = 29.3422 XX= 193.1204 YX= -8.2663 ZX= 1.1537 XY= -13.9105 YY= 170.3921 ZY= 9.1307 XZ= 0.2458 YZ= 8.7232 ZZ= 171.6258 Eigenvalues: 159.6826 177.5148 197.9409 9 C Isotropic = 183.5071 Anisotropy = 39.4626 XX= 202.7328 YX= 5.7682 ZX= 14.9889 XY= 6.5584 YY= 172.2215 ZY= -1.0410 XZ= 14.4953 YZ= -3.1804 ZZ= 175.5670 Eigenvalues: 165.8043 174.9016 209.8155 10 O Isotropic = -49.7085 Anisotropy = 643.8682 XX= -92.8932 YX= -65.0065 ZX= -196.0570 XY= -78.8733 YY= -118.9645 ZY= 331.8864 XZ= -180.2167 YZ= 297.6322 ZZ= 62.7322 Eigenvalues: -369.7238 -158.9387 379.5370 11 C Isotropic = 164.4290 Anisotropy = 37.7137 XX= 188.4397 YX= -0.3362 ZX= 8.7259 XY= -4.5802 YY= 147.5817 ZY= 5.6217 XZ= 3.1695 YZ= 7.7956 ZZ= 157.2657 Eigenvalues: 143.6029 160.1127 189.5715 12 N Isotropic = 244.7707 Anisotropy = 32.0631 XX= 257.2754 YX= -11.9078 ZX= 5.1314 XY= -4.3725 YY= 258.6723 ZY= 7.5974 XZ= 9.2731 YZ= 4.8028 ZZ= 218.3644 Eigenvalues: 215.7158 252.4502 266.1461 13 H Isotropic = 27.7596 Anisotropy = 4.8976 XX= 27.8065 YX= 1.6967 ZX= -0.5425 XY= 1.9248 YY= 24.4929 ZY= 0.6683 XZ= -0.2098 YZ= -0.4186 ZZ= 30.9793 Eigenvalues: 23.6857 28.5684 31.0247 14 H Isotropic = 26.5314 Anisotropy = 7.2824 XX= 27.6980 YX= 1.0924 ZX= 4.3631 XY= 1.9782 YY= 28.2539 ZY= -4.6295 XZ= 2.8155 YZ= -4.8700 ZZ= 23.6423 Eigenvalues: 18.9600 29.2478 31.3863 15 H Isotropic = 29.9465 Anisotropy = 6.5212 XX= 32.9379 YX= 1.3425 ZX= -1.0805 XY= 0.4813 YY= 33.6754 ZY= -0.0586 XZ= -0.9866 YZ= 1.9185 ZZ= 23.2262 Eigenvalues: 23.0191 32.5264 34.2940 16 H Isotropic = 30.7110 Anisotropy = 6.2258 XX= 31.1512 YX= -2.3317 ZX= -0.2405 XY= -1.5400 YY= 26.1378 ZY= 0.9080 XZ= 0.2570 YZ= -0.1667 ZZ= 34.8441 Eigenvalues: 25.4640 31.8076 34.8616 17 H Isotropic = 26.3876 Anisotropy = 13.8436 XX= 24.0666 YX= 5.5009 ZX= -2.2057 XY= 2.9278 YY= 33.8448 ZY= 1.4590 XZ= -1.1595 YZ= 3.4059 ZZ= 21.2515 Eigenvalues: 19.2601 24.2861 35.6167 18 H Isotropic = 30.0556 Anisotropy = 6.7683 XX= 30.0600 YX= -2.1390 ZX= 0.6214 XY= -1.1753 YY= 25.6458 ZY= -0.0959 XZ= 0.2388 YZ= -1.0680 ZZ= 34.4608 Eigenvalues: 25.0744 30.5245 34.5677 19 H Isotropic = 30.6853 Anisotropy = 6.4119 XX= 32.8515 YX= 0.0387 ZX= -0.3902 XY= 0.4659 YY= 34.8890 ZY= 0.1444 XZ= -0.4491 YZ= 1.2682 ZZ= 24.3154 Eigenvalues: 24.2464 32.8495 34.9599 20 H Isotropic = 29.7191 Anisotropy = 9.4054 XX= 28.4466 YX= 3.0522 ZX= 1.8321 XY= 1.9392 YY= 32.5650 ZY= 3.4737 XZ= 2.0976 YZ= 3.9559 ZZ= 28.1456 Eigenvalues: 25.8777 27.2902 35.9894 21 H Isotropic = 29.7786 Anisotropy = 9.8217 XX= 34.2286 YX= 1.4908 ZX= -4.2860 XY= 0.6126 YY= 26.1220 ZY= -0.6969 XZ= -3.2147 YZ= -0.5061 ZZ= 28.9852 Eigenvalues: 25.9763 27.0332 36.3264 22 H Isotropic = 30.4443 Anisotropy = 7.9770 XX= 31.7804 YX= -1.1180 ZX= 4.1280 XY= 0.1102 YY= 29.8281 ZY= -3.0403 XZ= 3.1587 YZ= -4.0064 ZZ= 29.7244 Eigenvalues: 25.3210 30.2496 35.7623 23 H Isotropic = 29.4969 Anisotropy = 7.1702 XX= 30.5466 YX= -1.5528 ZX= 0.9077 XY= -1.2277 YY= 23.8074 ZY= 1.3972 XZ= -0.2636 YZ= 0.9594 ZZ= 34.1367 Eigenvalues: 23.3936 30.8200 34.2770 24 H Isotropic = 29.4109 Anisotropy = 6.7555 XX= 30.4878 YX= 1.2458 ZX= -0.1432 XY= 0.1973 YY= 33.7532 ZY= -0.1854 XZ= 0.9671 YZ= 0.6232 ZZ= 23.9918 Eigenvalues: 23.9627 30.3555 33.9146 25 H Isotropic = 32.0184 Anisotropy = 17.1398 XX= 37.4314 YX= -8.1589 ZX= -1.9851 XY= -6.0326 YY= 33.5834 ZY= 3.1121 XZ= -1.4383 YZ= 3.1781 ZZ= 25.0405 Eigenvalues: 23.9668 28.6435 43.4449 26 H Isotropic = 32.6147 Anisotropy = 12.7593 XX= 35.1124 YX= 5.1102 ZX= -0.2806 XY= 3.8883 YY= 37.5394 ZY= -2.0675 XZ= -0.6035 YZ= -0.9445 ZZ= 25.1922 Eigenvalues: 25.0100 31.7131 41.1208 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18108 -19.12766 -19.07237 -14.34240 -14.28523 Alpha occ. eigenvalues -- -10.32506 -10.27356 -10.23359 -10.19356 -10.18105 Alpha occ. eigenvalues -- -10.17907 -10.16770 -1.16478 -1.07380 -1.06879 Alpha occ. eigenvalues -- -0.95329 -0.90269 -0.82568 -0.77387 -0.73995 Alpha occ. eigenvalues -- -0.67999 -0.63882 -0.60572 -0.59198 -0.53793 Alpha occ. eigenvalues -- -0.51204 -0.49757 -0.49313 -0.48275 -0.47442 Alpha occ. eigenvalues -- -0.46645 -0.45538 -0.44507 -0.41668 -0.41105 Alpha occ. eigenvalues -- -0.40522 -0.39442 -0.37917 -0.37142 -0.35891 Alpha occ. eigenvalues -- -0.34982 -0.33962 -0.32827 -0.29854 -0.25309 Alpha occ. eigenvalues -- -0.24831 -0.22473 Alpha virt. eigenvalues -- 0.00641 0.04869 0.10142 0.12321 0.12684 Alpha virt. eigenvalues -- 0.15083 0.15772 0.16111 0.17478 0.18505 Alpha virt. eigenvalues -- 0.19267 0.20568 0.21055 0.21521 0.22467 Alpha virt. eigenvalues -- 0.23060 0.23528 0.24367 0.26739 0.27331 Alpha virt. eigenvalues -- 0.28210 0.30191 0.33716 0.34520 0.40651 Alpha virt. eigenvalues -- 0.45136 0.47009 0.66149 0.69240 0.69783 Alpha virt. eigenvalues -- 0.70713 0.71453 0.73906 0.75014 0.75080 Alpha virt. eigenvalues -- 0.75838 0.78308 0.79458 0.79969 0.81023 Alpha virt. eigenvalues -- 0.83522 0.87271 0.87967 0.88757 0.93709 Alpha virt. eigenvalues -- 0.95402 0.95723 0.97483 0.99470 1.01276 Alpha virt. eigenvalues -- 1.02728 1.04660 1.06860 1.07889 1.08850 Alpha virt. eigenvalues -- 1.12336 1.12400 1.13262 1.14060 1.15376 Alpha virt. eigenvalues -- 1.19030 1.22765 1.27730 1.29119 1.31518 Alpha virt. eigenvalues -- 1.34075 1.35405 1.38536 1.46525 1.54562 Alpha virt. eigenvalues -- 1.59353 1.59974 1.60872 1.62267 1.63565 Alpha virt. eigenvalues -- 1.64639 1.67727 1.70978 1.74787 1.78163 Alpha virt. eigenvalues -- 1.91279 1.94767 1.96790 1.98946 1.99885 Alpha virt. eigenvalues -- 2.01813 2.03000 2.03761 2.04142 2.06514 Alpha virt. eigenvalues -- 2.07916 2.09533 2.13837 2.18220 2.21180 Alpha virt. eigenvalues -- 2.23159 2.25776 2.27397 2.29871 2.31786 Alpha virt. eigenvalues -- 2.33373 2.35379 2.37123 2.41674 2.43197 Alpha virt. eigenvalues -- 2.47146 2.49682 2.51758 2.54467 2.57274 Alpha virt. eigenvalues -- 2.58798 2.61385 2.61802 2.64199 2.64735 Alpha virt. eigenvalues -- 2.65408 2.67549 2.70548 2.72127 2.76339 Alpha virt. eigenvalues -- 2.77166 2.82933 2.89239 2.89575 2.94958 Alpha virt. eigenvalues -- 3.00100 3.02545 3.06565 3.18438 3.38907 Alpha virt. eigenvalues -- 3.45713 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.098735 2 N -0.640348 3 C 0.678323 4 C -0.265105 5 C 0.625059 6 O -0.461973 7 O -0.502483 8 C -0.311246 9 C -0.468345 10 O -0.526699 11 C -0.142804 12 N -0.504160 13 H 0.227814 14 H 0.255684 15 H 0.195531 16 H 0.152683 17 H 0.287735 18 H 0.180135 19 H 0.147485 20 H 0.191419 21 H 0.192293 22 H 0.138935 23 H 0.115780 24 H 0.165344 25 H 0.186484 26 H 0.181192 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129079 2 N -0.384664 3 C 0.678323 4 C 0.083109 5 C 0.625059 6 O -0.174238 7 O -0.502483 8 C 0.016374 9 C 0.054303 10 O -0.526699 11 C 0.138320 12 N -0.136483 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2985.4561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7399 Y= 2.2451 Z= -2.5734 Tot= 3.4943 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H14N2O3\MILO\27-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_alpha_acetyl_DL_or nithine_3726\\0,1\C,0,0.6467803953,-0.0773766152,0.0543699862\N,0,1.00 27326226,-1.4801467467,-0.0740162715\C,0,1.292895461,0.4258216159,1.33 54274373\C,0,-0.8939891425,0.1195633781,0.0624219676\C,0,1.029637103,- 2.1077551938,-1.2862365259\O,0,1.4584722904,1.7641159116,1.3435412983\ O,0,1.6127874926,-0.2826902782,2.2680687717\C,0,-1.3773963488,1.573865 3939,0.0244823125\C,0,1.4651055132,-3.5652218706,-1.2596366715\O,0,0.7 19846816,-1.5362561982,-2.3264160707\C,0,-2.8984492165,1.670546058,-0. 1242282466\N,0,-3.3192967749,3.075670969,-0.1704006052\H,0,1.060055914 3,0.4679912022,-0.8002737132\H,0,1.2904025648,-1.9506820144,0.77404213 14\H,0,-1.2528470951,-0.4068893222,-0.8289552185\H,0,-1.3055959554,-0. 4049421172,0.9353513784\H,0,1.8405925591,1.9898879431,2.2135307699\H,0 ,-0.9117851839,2.108706299,-0.8122624286\H,0,-1.0711703051,2.102951205 6,0.9365670038\H,0,0.6558239802,-4.1830149665,-1.6613889574\H,0,2.3269 875042,-3.686579103,-1.9227997313\H,0,1.7280320497,-3.9285417514,-0.26 14239964\H,0,-3.3799209577,1.0833766007,0.6810695775\H,0,-3.1983102428 ,1.2031097517,-1.0707496484\H,0,-4.3237948957,3.1293796091,-0.33176610 62\H,0,-3.1588762508,3.5085650277,0.7388235248\\Version=IA64L-G03RevC. 02\State=1-A\HF=-606.4024721\RMSD=5.670e-09\Dipole=-0.1936811,-0.06058 61,1.3597136\PG=C01 [X(C7H14N2O3)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 3.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 10:05:36 2006.