Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7260.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7261. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------ betaine_3985 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7052 -1.6311 0. N 0.2671 -0.1833 0. C -1.2512 -0.1119 0. C -1.9616 1.1601 0. O -3.1849 1.1868 0. O -1.4265 2.2587 0. C 0.8357 0.4588 1.2416 C 0.8357 0.4588 -1.2416 H 0.3447 -2.1795 -0.8752 H 0.3447 -2.1795 0.8752 H 1.7948 -1.7403 0. H -1.6361 -0.6533 -0.8717 H -1.6361 -0.6533 0.8717 H 0.4628 -0.0154 2.1546 H 1.927 0.4013 1.2813 H 0.5944 1.5188 1.3275 H 1.927 0.4013 -1.2813 H 0.4628 -0.0154 -2.1546 H 0.5944 1.5188 -1.3275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 estimate D2E/DX2 ! ! R2 R(1,9) 1.0939 estimate D2E/DX2 ! ! R3 R(1,10) 1.0939 estimate D2E/DX2 ! ! R4 R(1,11) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,7) 1.509 estimate D2E/DX2 ! ! R7 R(2,8) 1.509 estimate D2E/DX2 ! ! R8 R(3,4) 1.4569 estimate D2E/DX2 ! ! R9 R(3,12) 1.096 estimate D2E/DX2 ! ! R10 R(3,13) 1.096 estimate D2E/DX2 ! ! R11 R(4,5) 1.2236 estimate D2E/DX2 ! ! R12 R(4,6) 1.222 estimate D2E/DX2 ! ! R13 R(7,14) 1.0943 estimate D2E/DX2 ! ! R14 R(7,15) 1.0935 estimate D2E/DX2 ! ! R15 R(7,16) 1.0905 estimate D2E/DX2 ! ! R16 R(8,17) 1.0935 estimate D2E/DX2 ! ! R17 R(8,18) 1.0943 estimate D2E/DX2 ! ! R18 R(8,19) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,9) 112.6053 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.6053 estimate D2E/DX2 ! ! A3 A(2,1,11) 112.5587 estimate D2E/DX2 ! ! A4 A(9,1,10) 106.2703 estimate D2E/DX2 ! ! A5 A(9,1,11) 106.1357 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.1357 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5281 estimate D2E/DX2 ! ! A8 A(1,2,7) 107.3457 estimate D2E/DX2 ! ! A9 A(1,2,8) 107.3457 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.879 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.879 estimate D2E/DX2 ! ! A12 A(7,2,8) 110.7283 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.8754 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.1236 estimate D2E/DX2 ! ! A15 A(2,3,13) 109.1236 estimate D2E/DX2 ! ! A16 A(4,3,12) 105.0729 estimate D2E/DX2 ! ! A17 A(4,3,13) 105.0729 estimate D2E/DX2 ! ! A18 A(12,3,13) 105.3819 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.4333 estimate D2E/DX2 ! ! A20 A(3,4,6) 124.8475 estimate D2E/DX2 ! ! A21 A(5,4,6) 114.7192 estimate D2E/DX2 ! ! A22 A(2,7,14) 111.9427 estimate D2E/DX2 ! ! A23 A(2,7,15) 112.5522 estimate D2E/DX2 ! ! A24 A(2,7,16) 113.2683 estimate D2E/DX2 ! ! A25 A(14,7,15) 106.6781 estimate D2E/DX2 ! ! A26 A(14,7,16) 106.2657 estimate D2E/DX2 ! ! A27 A(15,7,16) 105.6091 estimate D2E/DX2 ! ! A28 A(2,8,17) 112.5522 estimate D2E/DX2 ! ! A29 A(2,8,18) 111.9427 estimate D2E/DX2 ! ! A30 A(2,8,19) 113.2683 estimate D2E/DX2 ! ! A31 A(17,8,18) 106.6781 estimate D2E/DX2 ! ! A32 A(17,8,19) 105.6091 estimate D2E/DX2 ! ! A33 A(18,8,19) 106.2657 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 60.0696 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -179.4701 estimate D2E/DX2 ! ! D3 D(9,1,2,8) -60.3907 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0696 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 60.3907 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 179.4701 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,2,7) -59.5397 estimate D2E/DX2 ! ! D9 D(11,1,2,8) 59.5397 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,12) -57.3344 estimate D2E/DX2 ! ! D12 D(1,2,3,13) 57.3344 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 61.7155 estimate D2E/DX2 ! ! D14 D(7,2,3,12) -175.6189 estimate D2E/DX2 ! ! D15 D(7,2,3,13) -60.9502 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -61.7155 estimate D2E/DX2 ! ! D17 D(8,2,3,12) 60.9502 estimate D2E/DX2 ! ! D18 D(8,2,3,13) 175.6189 estimate D2E/DX2 ! ! D19 D(1,2,7,14) -61.1303 estimate D2E/DX2 ! ! D20 D(1,2,7,15) 59.0239 estimate D2E/DX2 ! ! D21 D(1,2,7,16) 178.7414 estimate D2E/DX2 ! ! D22 D(3,2,7,14) 58.4699 estimate D2E/DX2 ! ! D23 D(3,2,7,15) 178.6242 estimate D2E/DX2 ! ! D24 D(3,2,7,16) -61.6584 estimate D2E/DX2 ! ! D25 D(8,2,7,14) -178.0126 estimate D2E/DX2 ! ! D26 D(8,2,7,15) -57.8583 estimate D2E/DX2 ! ! D27 D(8,2,7,16) 61.8591 estimate D2E/DX2 ! ! D28 D(1,2,8,17) -59.0239 estimate D2E/DX2 ! ! D29 D(1,2,8,18) 61.1303 estimate D2E/DX2 ! ! D30 D(1,2,8,19) -178.7414 estimate D2E/DX2 ! ! D31 D(3,2,8,17) -178.6242 estimate D2E/DX2 ! ! D32 D(3,2,8,18) -58.4699 estimate D2E/DX2 ! ! D33 D(3,2,8,19) 61.6584 estimate D2E/DX2 ! ! D34 D(7,2,8,17) 57.8583 estimate D2E/DX2 ! ! D35 D(7,2,8,18) 178.0126 estimate D2E/DX2 ! ! D36 D(7,2,8,19) -61.8591 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D38 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D39 D(12,3,4,5) 55.4586 estimate D2E/DX2 ! ! D40 D(12,3,4,6) -124.5414 estimate D2E/DX2 ! ! D41 D(13,3,4,5) -55.4586 estimate D2E/DX2 ! ! D42 D(13,3,4,6) 124.5414 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 103 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.512632 0.000000 3 C 2.476988 1.519978 0.000000 4 C 3.860391 2.602273 1.456932 0.000000 5 O 4.803482 3.713957 2.329338 1.223591 0.000000 6 O 4.435616 2.971808 2.377073 1.221988 2.059354 7 C 2.434396 1.509029 2.494478 3.139790 4.270454 8 C 2.434396 1.509029 2.494478 3.139790 4.270454 9 H 1.093928 2.181012 2.754604 4.151858 4.955404 10 H 1.093928 2.181012 2.754604 4.151858 4.955404 11 H 1.095058 2.181311 3.453955 4.745826 5.776273 12 H 2.682842 2.145444 1.095958 2.038193 2.558244 13 H 2.682842 2.145444 1.095958 2.038193 2.558244 14 H 2.703987 2.169975 2.754888 3.449901 4.403783 15 H 2.695399 2.176868 3.464976 4.163979 5.328251 16 H 3.420000 2.183237 2.797799 2.902423 4.019402 17 H 2.695399 2.176868 3.464976 4.163979 5.328251 18 H 2.703987 2.169975 2.754888 3.449901 4.403783 19 H 3.420000 2.183237 2.797799 2.902423 4.019402 6 7 8 9 10 6 O 0.000000 7 C 3.146229 0.000000 8 C 3.146229 2.483200 0.000000 9 H 4.858060 3.417975 2.708497 0.000000 10 H 4.858060 2.708497 3.417975 1.750400 0.000000 11 H 5.135054 2.701386 2.701386 1.749760 1.749760 12 H 3.046890 3.436946 2.735578 2.500573 3.050330 13 H 3.046890 2.735578 3.436946 3.050330 2.500573 14 H 3.658317 1.094298 3.449361 3.725180 2.516772 15 H 4.041983 1.093535 2.749412 3.716812 3.054361 16 H 2.528586 1.090507 2.789642 4.311805 3.734213 17 H 4.041983 2.749412 1.093535 3.054361 3.716812 18 H 3.658317 3.449361 1.094298 2.516772 3.725180 19 H 2.528586 2.789642 1.090507 3.734213 4.311805 11 12 13 14 15 11 H 0.000000 12 H 3.703040 0.000000 13 H 3.703040 1.743400 0.000000 14 H 3.064605 3.737752 2.541285 0.000000 15 H 2.499131 4.294563 3.738400 1.755042 0.000000 16 H 3.718192 3.811775 3.146570 1.747908 1.739760 17 H 2.499131 3.738400 4.294563 3.758049 2.562600 18 H 3.064605 2.541285 3.737752 4.309200 3.758049 19 H 3.718192 3.146570 3.811775 3.807376 3.135357 16 17 18 19 16 H 0.000000 17 H 3.135357 0.000000 18 H 3.807376 1.755042 0.000000 19 H 2.655000 1.739760 1.747908 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800122 -2.233815 0.000000 2 7 0 0.060058 -0.989570 0.000000 3 6 0 -0.829383 0.243000 0.000000 4 6 0 -0.276309 1.590873 0.000000 5 8 0 -1.017058 2.564765 0.000000 6 8 0 0.916538 1.856144 0.000000 7 6 0 0.916538 -1.034736 1.241600 8 6 0 0.916538 -1.034736 -1.241600 9 1 0 -1.453713 -2.293155 -0.875200 10 1 0 -1.453713 -2.293155 0.875200 11 1 0 -0.207175 -3.154449 0.000000 12 1 0 -1.492688 0.207113 -0.871700 13 1 0 -1.492688 0.207113 0.871700 14 1 0 0.313290 -1.038174 2.154600 15 1 0 1.551001 -1.924511 1.281300 16 1 0 1.595783 -0.185942 1.327500 17 1 0 1.551001 -1.924511 -1.281300 18 1 0 0.313290 -1.038174 -2.154600 19 1 0 1.595783 -0.185942 -1.327500 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6174172 1.3354043 1.2460953 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.3451188998 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.265438808 A.U. after 18 cycles Convg = 0.3714D-08 -V/T = 2.0084 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.01686 -19.00735 -14.50492 -10.28490 -10.26512 Alpha occ. eigenvalues -- -10.26511 -10.23864 -10.20786 -1.04500 -0.98450 Alpha occ. eigenvalues -- -0.86303 -0.78174 -0.77731 -0.77093 -0.67430 Alpha occ. eigenvalues -- -0.56697 -0.55794 -0.55440 -0.47954 -0.47582 Alpha occ. eigenvalues -- -0.45959 -0.44065 -0.43376 -0.43330 -0.42736 Alpha occ. eigenvalues -- -0.42600 -0.36713 -0.32348 -0.31650 -0.19609 Alpha occ. eigenvalues -- -0.17036 -0.14268 Alpha virt. eigenvalues -- 0.02323 0.06103 0.06829 0.06895 0.07681 Alpha virt. eigenvalues -- 0.09529 0.10327 0.11587 0.12842 0.13693 Alpha virt. eigenvalues -- 0.13893 0.15329 0.15694 0.16026 0.18389 Alpha virt. eigenvalues -- 0.20962 0.29944 0.39536 0.41578 0.43070 Alpha virt. eigenvalues -- 0.44459 0.46500 0.48029 0.53289 0.56199 Alpha virt. eigenvalues -- 0.61469 0.62130 0.64654 0.67012 0.70581 Alpha virt. eigenvalues -- 0.72988 0.73243 0.74772 0.77384 0.79653 Alpha virt. eigenvalues -- 0.81477 0.81713 0.84486 0.85295 0.87105 Alpha virt. eigenvalues -- 0.88118 0.88239 0.90364 0.90954 0.92068 Alpha virt. eigenvalues -- 0.93088 0.93875 0.94901 0.97401 1.01194 Alpha virt. eigenvalues -- 1.05556 1.08195 1.10887 1.19084 1.19318 Alpha virt. eigenvalues -- 1.22487 1.30283 1.33130 1.41154 1.41646 Alpha virt. eigenvalues -- 1.43961 1.54667 1.58733 1.65078 1.66564 Alpha virt. eigenvalues -- 1.69201 1.73186 1.79148 1.80024 1.81835 Alpha virt. eigenvalues -- 1.84827 1.88646 1.92953 1.93393 1.94375 Alpha virt. eigenvalues -- 1.97281 1.98171 1.98487 1.99436 2.01273 Alpha virt. eigenvalues -- 2.06209 2.14676 2.15485 2.18976 2.19407 Alpha virt. eigenvalues -- 2.20784 2.22278 2.23222 2.23628 2.29111 Alpha virt. eigenvalues -- 2.45622 2.53822 2.57237 2.62373 2.62709 Alpha virt. eigenvalues -- 2.67914 2.68526 2.78173 2.97321 3.02442 Alpha virt. eigenvalues -- 3.13477 3.26796 3.92994 4.07132 4.20276 Alpha virt. eigenvalues -- 4.24584 4.27176 4.31297 4.40708 4.57029 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.325237 2 N -0.323515 3 C -0.272202 4 C 0.487025 5 O -0.546148 6 O -0.559591 7 C -0.341858 8 C -0.341858 9 H 0.201541 10 H 0.201541 11 H 0.191185 12 H 0.193364 13 H 0.193364 14 H 0.192051 15 H 0.175678 16 H 0.253465 17 H 0.175678 18 H 0.192051 19 H 0.253465 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269031 2 N -0.323515 3 C 0.114525 4 C 0.487025 5 O -0.546148 6 O -0.559591 7 C 0.279336 8 C 0.279336 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1064.1307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1152 Y= -12.6719 Z= 0.0000 Tot= 12.6724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.110345315 RMS 0.019733160 Step number 1 out of a maximum of 103 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 0.00250 0.00250 0.01336 Eigenvalues --- 0.01336 0.03345 0.04253 0.04839 0.05111 Eigenvalues --- 0.05111 0.05134 0.05147 0.05173 0.05196 Eigenvalues --- 0.05196 0.05209 0.11058 0.13803 0.14236 Eigenvalues --- 0.14511 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22065 0.25000 0.25000 0.30369 0.31087 Eigenvalues --- 0.31448 0.31448 0.34133 0.34133 0.34235 Eigenvalues --- 0.34321 0.34321 0.34363 0.34363 0.34407 Eigenvalues --- 0.34407 0.34754 0.34754 0.37351 0.93810 Eigenvalues --- 0.945081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=9.278D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.221D-01. Angle between NR and scaled steps= 36.48 degrees. Angle between quadratic step and forces= 17.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06028746 RMS(Int)= 0.00299703 Iteration 2 RMS(Cart)= 0.00348586 RMS(Int)= 0.00025557 Iteration 3 RMS(Cart)= 0.00001942 RMS(Int)= 0.00025525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.01293 0.00000 -0.02044 -0.02044 2.83803 R2 2.06722 -0.00089 0.00000 -0.00134 -0.00134 2.06588 R3 2.06722 -0.00089 0.00000 -0.00134 -0.00134 2.06588 R4 2.06936 -0.00102 0.00000 -0.00153 -0.00153 2.06783 R5 2.87234 -0.00505 0.00000 -0.00806 -0.00806 2.86428 R6 2.85165 -0.01350 0.00000 -0.02121 -0.02121 2.83044 R7 2.85165 -0.01350 0.00000 -0.02121 -0.02121 2.83044 R8 2.75320 0.04376 0.00000 0.06291 0.06291 2.81611 R9 2.07106 -0.00001 0.00000 -0.00002 -0.00002 2.07104 R10 2.07106 -0.00001 0.00000 -0.00002 -0.00002 2.07104 R11 2.31225 0.05514 0.00000 0.04375 0.04375 2.35601 R12 2.30922 0.08351 0.00000 0.06590 0.06590 2.37512 R13 2.06792 -0.00111 0.00000 -0.00167 -0.00167 2.06625 R14 2.06648 0.00046 0.00000 0.00070 0.00070 2.06718 R15 2.06076 0.00105 0.00000 0.00157 0.00157 2.06233 R16 2.06648 0.00046 0.00000 0.00070 0.00070 2.06718 R17 2.06792 -0.00111 0.00000 -0.00167 -0.00167 2.06625 R18 2.06076 0.00105 0.00000 0.00157 0.00157 2.06233 A1 1.96533 -0.00969 0.00000 -0.02017 -0.02036 1.94497 A2 1.96533 -0.00969 0.00000 -0.02017 -0.02036 1.94497 A3 1.96452 -0.00897 0.00000 -0.01847 -0.01864 1.94589 A4 1.85477 0.01026 0.00000 0.02105 0.02085 1.87562 A5 1.85242 0.01058 0.00000 0.02206 0.02191 1.87432 A6 1.85242 0.01058 0.00000 0.02206 0.02191 1.87432 A7 1.91163 0.00077 0.00000 0.00258 0.00262 1.91424 A8 1.87354 0.00311 0.00000 0.00829 0.00831 1.88185 A9 1.87354 0.00311 0.00000 0.00829 0.00831 1.88185 A10 1.93520 -0.00227 0.00000 -0.00640 -0.00645 1.92875 A11 1.93520 -0.00227 0.00000 -0.00640 -0.00645 1.92875 A12 1.93257 -0.00205 0.00000 -0.00529 -0.00538 1.92719 A13 2.12713 -0.03862 0.00000 -0.07177 -0.07169 2.05543 A14 1.90457 0.00246 0.00000 0.00073 0.00119 1.90576 A15 1.90457 0.00246 0.00000 0.00073 0.00119 1.90576 A16 1.83387 0.01995 0.00000 0.03949 0.03884 1.87271 A17 1.83387 0.01995 0.00000 0.03949 0.03884 1.87271 A18 1.83926 -0.00153 0.00000 0.00104 0.00021 1.83947 A19 2.10196 -0.05470 0.00000 -0.09561 -0.09561 2.00635 A20 2.17900 -0.05565 0.00000 -0.09728 -0.09728 2.08172 A21 2.00223 0.11035 0.00000 0.19289 0.19289 2.19511 A22 1.95377 -0.00834 0.00000 -0.01755 -0.01782 1.93594 A23 1.96441 -0.00909 0.00000 -0.01844 -0.01866 1.94574 A24 1.97691 -0.01897 0.00000 -0.03952 -0.03990 1.93701 A25 1.86188 0.01026 0.00000 0.02160 0.02149 1.88337 A26 1.85469 0.01349 0.00000 0.02723 0.02682 1.88150 A27 1.84323 0.01652 0.00000 0.03470 0.03440 1.87762 A28 1.96441 -0.00909 0.00000 -0.01844 -0.01866 1.94574 A29 1.95377 -0.00834 0.00000 -0.01755 -0.01782 1.93594 A30 1.97691 -0.01897 0.00000 -0.03952 -0.03990 1.93701 A31 1.86188 0.01026 0.00000 0.02160 0.02149 1.88337 A32 1.84323 0.01652 0.00000 0.03470 0.03440 1.87762 A33 1.85469 0.01349 0.00000 0.02723 0.02682 1.88150 D1 1.04841 -0.00033 0.00000 -0.00088 -0.00087 1.04754 D2 -3.13234 -0.00078 0.00000 -0.00218 -0.00218 -3.13453 D3 -1.05402 0.00012 0.00000 0.00041 0.00044 -1.05358 D4 -1.04841 0.00033 0.00000 0.00088 0.00087 -1.04754 D5 1.05402 -0.00012 0.00000 -0.00041 -0.00044 1.05358 D6 3.13234 0.00078 0.00000 0.00218 0.00218 3.13453 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.03916 -0.00045 0.00000 -0.00130 -0.00131 -1.04048 D9 1.03916 0.00045 0.00000 0.00130 0.00131 1.04048 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00067 -0.00042 0.00000 -0.00101 -0.00077 -1.00145 D12 1.00067 0.00042 0.00000 0.00101 0.00077 1.00145 D13 1.07714 -0.00293 0.00000 -0.00793 -0.00792 1.06922 D14 -3.06513 -0.00335 0.00000 -0.00894 -0.00869 -3.07382 D15 -1.06378 -0.00251 0.00000 -0.00691 -0.00715 -1.07093 D16 -1.07714 0.00293 0.00000 0.00793 0.00792 -1.06922 D17 1.06378 0.00251 0.00000 0.00691 0.00715 1.07093 D18 3.06513 0.00335 0.00000 0.00894 0.00869 3.07382 D19 -1.06693 0.00025 0.00000 0.00066 0.00074 -1.06618 D20 1.03016 0.00113 0.00000 0.00302 0.00296 1.03313 D21 3.11963 0.00235 0.00000 0.00628 0.00625 3.12587 D22 1.02049 0.00180 0.00000 0.00523 0.00529 1.02579 D23 3.11758 0.00268 0.00000 0.00758 0.00752 3.12510 D24 -1.07614 0.00389 0.00000 0.01084 0.01080 -1.06534 D25 -3.10691 -0.00418 0.00000 -0.01124 -0.01115 -3.11805 D26 -1.00982 -0.00329 0.00000 -0.00888 -0.00892 -1.01874 D27 1.07965 -0.00208 0.00000 -0.00562 -0.00564 1.07401 D28 -1.03016 -0.00113 0.00000 -0.00302 -0.00296 -1.03313 D29 1.06693 -0.00025 0.00000 -0.00066 -0.00074 1.06618 D30 -3.11963 -0.00235 0.00000 -0.00628 -0.00625 -3.12587 D31 -3.11758 -0.00268 0.00000 -0.00758 -0.00752 -3.12510 D32 -1.02049 -0.00180 0.00000 -0.00523 -0.00529 -1.02579 D33 1.07614 -0.00389 0.00000 -0.01084 -0.01080 1.06534 D34 1.00982 0.00329 0.00000 0.00888 0.00892 1.01874 D35 3.10691 0.00418 0.00000 0.01124 0.01115 3.11805 D36 -1.07965 0.00208 0.00000 0.00562 0.00564 -1.07401 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.96794 0.00696 0.00000 0.01603 0.01679 0.98473 D40 -2.17366 0.00696 0.00000 0.01603 0.01679 -2.15686 D41 -0.96794 -0.00696 0.00000 -0.01603 -0.01679 -0.98473 D42 2.17366 -0.00696 0.00000 -0.01603 -0.01679 2.15686 Item Value Threshold Converged? Maximum Force 0.110345 0.002500 NO RMS Force 0.019733 0.001667 NO Maximum Displacement 0.452418 0.010000 NO RMS Displacement 0.061418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.501819 0.000000 3 C 2.466955 1.515711 0.000000 4 C 3.852639 2.573477 1.490223 0.000000 5 O 4.777686 3.676924 2.311471 1.246745 0.000000 6 O 4.297965 2.821601 2.373228 1.256861 2.228455 7 C 2.424002 1.497804 2.476203 3.067051 4.206332 8 C 2.424002 1.497804 2.476203 3.067051 4.206332 9 H 1.093218 2.156563 2.727203 4.142510 4.921335 10 H 1.093218 2.156563 2.727203 4.142510 4.921335 11 H 1.094250 2.157998 3.435526 4.708476 5.733482 12 H 2.676833 2.142575 1.095949 2.095977 2.559243 13 H 2.676833 2.142575 1.095949 2.095977 2.559243 14 H 2.681030 2.146762 2.721780 3.391940 4.340049 15 H 2.673966 2.154095 3.441439 4.080741 5.259449 16 H 3.392651 2.145944 2.739964 2.754293 3.897432 17 H 2.673966 2.154095 3.441439 4.080741 5.259449 18 H 2.681030 2.146762 2.721780 3.391940 4.340049 19 H 3.392651 2.145944 2.739964 2.754293 3.897432 6 7 8 9 10 6 O 0.000000 7 C 2.933453 0.000000 8 C 2.933453 2.460140 0.000000 9 H 4.734504 3.396962 2.683748 0.000000 10 H 4.734504 2.683748 3.396962 1.762845 0.000000 11 H 4.937283 2.678826 2.678826 1.762838 1.762838 12 H 3.078006 3.420575 2.722318 2.474153 3.032325 13 H 3.078006 2.722318 3.420575 3.032325 2.474153 14 H 3.500131 1.093413 3.419353 3.694346 2.475246 15 H 3.790431 1.093904 2.714600 3.688270 3.029918 16 H 2.243637 1.091338 2.731116 4.262237 3.698009 17 H 3.790431 2.714600 1.093904 3.029918 3.688270 18 H 3.500131 3.419353 1.093413 2.475246 3.694346 19 H 2.243637 2.731116 1.091338 3.698009 4.262237 11 12 13 14 15 11 H 0.000000 12 H 3.692132 0.000000 13 H 3.692132 1.743525 0.000000 14 H 3.039594 3.705947 2.509009 0.000000 15 H 2.461268 4.270410 3.723163 1.768558 0.000000 16 H 3.686981 3.752302 3.104448 1.765281 1.763177 17 H 2.461268 3.723163 4.270410 3.719217 2.508973 18 H 3.039594 2.509009 3.705947 4.266596 3.719217 19 H 3.686981 3.104448 3.752302 3.739880 3.082400 16 17 18 19 16 H 0.000000 17 H 3.082400 0.000000 18 H 3.739880 1.768558 0.000000 19 H 2.547813 1.763177 1.765281 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684339 -2.252798 0.000000 2 7 0 0.082161 -0.961312 0.000000 3 6 0 -0.884656 0.206011 0.000000 4 6 0 -0.311978 1.581804 0.000000 5 8 0 -1.153385 2.501808 0.000000 6 8 0 0.936365 1.727883 0.000000 7 6 0 0.936365 -0.935212 1.230070 8 6 0 0.936365 -0.935212 -1.230070 9 1 0 -1.325548 -2.336890 -0.881423 10 1 0 -1.325548 -2.336890 0.881423 11 1 0 -0.013368 -3.117194 0.000000 12 1 0 -1.544187 0.127565 -0.871763 13 1 0 -1.544187 0.127565 0.871763 14 1 0 0.321631 -0.978048 2.133298 15 1 0 1.629509 -1.781132 1.254487 16 1 0 1.530525 -0.020843 1.273907 17 1 0 1.629509 -1.781132 -1.254487 18 1 0 0.321631 -0.978048 -2.133298 19 1 0 1.530525 -0.020843 -1.273907 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5757930 1.4002783 1.2886045 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.7195854268 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.300972634 A.U. after 14 cycles Convg = 0.4649D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034544301 RMS 0.007010969 Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.50D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00250 0.01336 Eigenvalues --- 0.01336 0.03704 0.04407 0.04796 0.05077 Eigenvalues --- 0.05332 0.05347 0.05349 0.05391 0.05392 Eigenvalues --- 0.05451 0.05453 0.10405 0.13450 0.14252 Eigenvalues --- 0.14497 0.15423 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.22296 0.24892 0.30109 0.31010 0.31288 Eigenvalues --- 0.31448 0.33823 0.34133 0.34172 0.34240 Eigenvalues --- 0.34321 0.34324 0.34363 0.34369 0.34407 Eigenvalues --- 0.34410 0.34754 0.34780 0.39811 0.92836 Eigenvalues --- 0.991131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.48079 -0.48079 Cosine: 0.979 > 0.970 Length: 1.021 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.05939237 RMS(Int)= 0.00304775 Iteration 2 RMS(Cart)= 0.00295877 RMS(Int)= 0.00098217 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00098214 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83803 -0.00526 -0.00971 -0.00711 -0.01682 2.82121 R2 2.06588 -0.00061 -0.00064 -0.00150 -0.00213 2.06375 R3 2.06588 -0.00061 -0.00064 -0.00150 -0.00213 2.06375 R4 2.06783 -0.00066 -0.00073 -0.00157 -0.00230 2.06554 R5 2.86428 0.00315 -0.00383 0.02226 0.01843 2.88271 R6 2.83044 -0.00338 -0.01008 0.00250 -0.00758 2.82286 R7 2.83044 -0.00338 -0.01008 0.00250 -0.00758 2.82286 R8 2.81611 0.03454 0.02990 0.08615 0.11605 2.93216 R9 2.07104 -0.00059 -0.00001 -0.00252 -0.00253 2.06851 R10 2.07104 -0.00059 -0.00001 -0.00252 -0.00253 2.06851 R11 2.35601 -0.00486 0.02080 -0.03104 -0.01024 2.34576 R12 2.37512 0.01189 0.03132 -0.01682 0.01450 2.38962 R13 2.06625 -0.00061 -0.00080 -0.00124 -0.00203 2.06422 R14 2.06718 -0.00001 0.00033 -0.00061 -0.00028 2.06690 R15 2.06233 -0.00048 0.00075 -0.00330 -0.00255 2.05978 R16 2.06718 -0.00001 0.00033 -0.00061 -0.00028 2.06690 R17 2.06625 -0.00061 -0.00080 -0.00124 -0.00203 2.06422 R18 2.06233 -0.00048 0.00075 -0.00330 -0.00255 2.05978 A1 1.94497 -0.00652 -0.00968 -0.03326 -0.04394 1.90103 A2 1.94497 -0.00652 -0.00968 -0.03326 -0.04394 1.90103 A3 1.94589 -0.00597 -0.00886 -0.02769 -0.03734 1.90854 A4 1.87562 0.00658 0.00991 0.02911 0.03778 1.91340 A5 1.87432 0.00688 0.01041 0.03587 0.04548 1.91980 A6 1.87432 0.00688 0.01041 0.03587 0.04548 1.91980 A7 1.91424 -0.00046 0.00124 -0.00255 -0.00097 1.91327 A8 1.88185 0.00205 0.00395 0.02488 0.02896 1.91081 A9 1.88185 0.00205 0.00395 0.02488 0.02896 1.91081 A10 1.92875 -0.00091 -0.00307 -0.01512 -0.01865 1.91009 A11 1.92875 -0.00091 -0.00307 -0.01512 -0.01865 1.91009 A12 1.92719 -0.00166 -0.00256 -0.01494 -0.01847 1.90872 A13 2.05543 -0.00933 -0.03408 0.00990 -0.02378 2.03165 A14 1.90576 -0.00333 0.00057 -0.05233 -0.05137 1.85439 A15 1.90576 -0.00333 0.00057 -0.05233 -0.05137 1.85439 A16 1.87271 0.00776 0.01846 0.03180 0.04858 1.92128 A17 1.87271 0.00776 0.01846 0.03180 0.04858 1.92128 A18 1.83947 0.00186 0.00010 0.03741 0.03378 1.87325 A19 2.00635 -0.01905 -0.04544 -0.01736 -0.06280 1.94355 A20 2.08172 -0.01175 -0.04623 0.02705 -0.01919 2.06254 A21 2.19511 0.03080 0.09168 -0.00969 0.08199 2.27710 A22 1.93594 -0.00606 -0.00847 -0.03575 -0.04611 1.88983 A23 1.94574 -0.00700 -0.00887 -0.03515 -0.04540 1.90034 A24 1.93701 -0.01312 -0.01896 -0.06581 -0.08699 1.85001 A25 1.88337 0.00704 0.01021 0.03491 0.04392 1.92729 A26 1.88150 0.00911 0.01275 0.04112 0.05088 1.93238 A27 1.87762 0.01156 0.01635 0.06866 0.08324 1.96086 A28 1.94574 -0.00700 -0.00887 -0.03515 -0.04540 1.90034 A29 1.93594 -0.00606 -0.00847 -0.03575 -0.04611 1.88983 A30 1.93701 -0.01312 -0.01896 -0.06581 -0.08699 1.85001 A31 1.88337 0.00704 0.01021 0.03491 0.04392 1.92729 A32 1.87762 0.01156 0.01635 0.06866 0.08324 1.96086 A33 1.88150 0.00911 0.01275 0.04112 0.05088 1.93238 D1 1.04754 -0.00025 -0.00041 -0.00413 -0.00442 1.04312 D2 -3.13453 -0.00039 -0.00104 -0.00892 -0.01008 3.13858 D3 -1.05358 -0.00011 0.00021 0.00066 0.00124 -1.05234 D4 -1.04754 0.00025 0.00041 0.00413 0.00442 -1.04312 D5 1.05358 0.00011 -0.00021 -0.00066 -0.00124 1.05234 D6 3.13453 0.00039 0.00104 0.00892 0.01008 -3.13858 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04048 -0.00014 -0.00062 -0.00479 -0.00566 -1.04613 D9 1.04048 0.00014 0.00062 0.00479 0.00566 1.04613 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00145 0.00070 -0.00037 0.00619 0.00586 -0.99559 D12 1.00145 -0.00070 0.00037 -0.00619 -0.00586 0.99559 D13 1.06922 -0.00168 -0.00376 -0.01977 -0.02352 1.04570 D14 -3.07382 -0.00097 -0.00413 -0.01358 -0.01766 -3.09148 D15 -1.07093 -0.00238 -0.00340 -0.02597 -0.02938 -1.10030 D16 -1.06922 0.00168 0.00376 0.01977 0.02352 -1.04570 D17 1.07093 0.00238 0.00340 0.02597 0.02938 1.10030 D18 3.07382 0.00097 0.00413 0.01358 0.01766 3.09148 D19 -1.06618 0.00062 0.00035 0.06475 0.06558 -1.00060 D20 1.03313 0.00072 0.00141 0.06110 0.06230 1.09543 D21 3.12587 0.00182 0.00297 0.08010 0.08267 -3.07464 D22 1.02579 0.00078 0.00252 0.06812 0.07101 1.09680 D23 3.12510 0.00089 0.00357 0.06446 0.06773 -3.09036 D24 -1.06534 0.00198 0.00513 0.08346 0.08810 -0.97724 D25 -3.11805 -0.00213 -0.00530 0.02850 0.02391 -3.09415 D26 -1.01874 -0.00203 -0.00424 0.02484 0.02062 -0.99812 D27 1.07401 -0.00093 -0.00268 0.04385 0.04099 1.11500 D28 -1.03313 -0.00072 -0.00141 -0.06110 -0.06230 -1.09543 D29 1.06618 -0.00062 -0.00035 -0.06475 -0.06558 1.00060 D30 -3.12587 -0.00182 -0.00297 -0.08010 -0.08267 3.07464 D31 -3.12510 -0.00089 -0.00357 -0.06446 -0.06773 3.09036 D32 -1.02579 -0.00078 -0.00252 -0.06812 -0.07101 -1.09680 D33 1.06534 -0.00198 -0.00513 -0.08347 -0.08810 0.97724 D34 1.01874 0.00203 0.00424 -0.02484 -0.02062 0.99812 D35 3.11805 0.00213 0.00530 -0.02850 -0.02391 3.09415 D36 -1.07401 0.00093 0.00268 -0.04385 -0.04099 -1.11500 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.98473 0.00471 0.00798 0.03639 0.04606 1.03079 D40 -2.15686 0.00471 0.00798 0.03639 0.04606 -2.11080 D41 -0.98473 -0.00471 -0.00798 -0.03639 -0.04606 -1.03079 D42 2.15686 -0.00471 -0.00798 -0.03639 -0.04606 2.11080 Item Value Threshold Converged? Maximum Force 0.034544 0.002500 NO RMS Force 0.007011 0.001667 NO Maximum Displacement 0.233079 0.010000 NO RMS Displacement 0.060277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.492918 0.000000 3 C 2.466866 1.525463 0.000000 4 C 3.898553 2.615307 1.551633 0.000000 5 O 4.779921 3.681860 2.313293 1.241325 0.000000 6 O 4.310217 2.838265 2.420632 1.264533 2.275408 7 C 2.438789 1.493795 2.464811 3.051472 4.172710 8 C 2.438789 1.493795 2.464811 3.051472 4.172710 9 H 1.092089 2.116324 2.683914 4.149373 4.882375 10 H 1.092089 2.116324 2.683914 4.149373 4.882375 11 H 1.093035 2.122492 3.419989 4.722678 5.714614 12 H 2.630077 2.111788 1.094610 2.184506 2.614097 13 H 2.630077 2.111788 1.094610 2.184506 2.614097 14 H 2.632419 2.109080 2.697763 3.406637 4.331437 15 H 2.687131 2.117828 3.414963 4.036401 5.206059 16 H 3.357847 2.077732 2.603817 2.576040 3.719297 17 H 2.687131 2.117828 3.414963 4.036401 5.206059 18 H 2.632419 2.109080 2.697763 3.406637 4.331437 19 H 3.357847 2.077732 2.603817 2.576040 3.719297 6 7 8 9 10 6 O 0.000000 7 C 2.888477 0.000000 8 C 2.888477 2.437708 0.000000 9 H 4.710407 3.385301 2.666209 0.000000 10 H 4.710407 2.666209 3.385301 1.785116 0.000000 11 H 4.906136 2.670154 2.670154 1.789909 1.789909 12 H 3.138655 3.386644 2.677747 2.377558 2.966636 13 H 3.138655 2.677747 3.386644 2.966636 2.377558 14 H 3.503343 1.092338 3.379171 3.632768 2.389324 15 H 3.693121 1.093757 2.639337 3.677247 3.049092 16 H 2.070788 1.089986 2.650575 4.173854 3.625785 17 H 3.693121 2.639337 1.093757 3.049092 3.677247 18 H 3.503343 3.379171 1.092338 2.389324 3.632768 19 H 2.070788 2.650575 1.089986 3.625785 4.173854 11 12 13 14 15 11 H 0.000000 12 H 3.633683 0.000000 13 H 3.633683 1.763555 0.000000 14 H 2.973901 3.657891 2.445911 0.000000 15 H 2.452385 4.208249 3.679023 1.795388 0.000000 16 H 3.665572 3.604464 2.961258 1.795454 1.814120 17 H 2.452385 3.679023 4.208249 3.626564 2.366894 18 H 2.973901 2.445911 3.657891 4.194759 3.626564 19 H 3.665572 2.961258 3.604464 3.642618 2.993147 16 17 18 19 16 H 0.000000 17 H 2.993147 0.000000 18 H 3.642618 1.795388 0.000000 19 H 2.394658 1.814120 1.795454 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646351 -2.280115 0.000000 2 7 0 0.088599 -0.980633 0.000000 3 6 0 -0.909907 0.172632 0.000000 4 6 0 -0.310904 1.603980 0.000000 5 8 0 -1.202848 2.467302 0.000000 6 8 0 0.947879 1.724433 0.000000 7 6 0 0.947879 -0.894287 1.218854 8 6 0 0.947879 -0.894287 -1.218854 9 1 0 -1.273470 -2.332275 -0.892558 10 1 0 -1.273470 -2.332275 0.892558 11 1 0 0.073005 -3.103068 0.000000 12 1 0 -1.542591 0.029978 -0.881778 13 1 0 -1.542591 0.029978 0.881778 14 1 0 0.308758 -1.007953 2.097379 15 1 0 1.693737 -1.693504 1.183447 16 1 0 1.401048 0.096795 1.197329 17 1 0 1.693737 -1.693504 -1.183447 18 1 0 0.308758 -1.007953 -2.097379 19 1 0 1.401048 0.096795 -1.197329 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5744728 1.4154539 1.2904985 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 415.4252262445 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.312025556 A.U. after 14 cycles Convg = 0.3300D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010468422 RMS 0.002348908 Step number 3 out of a maximum of 103 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 --- 0.00230 0.00230 0.00250 0.00254 0.01336 Eigenvalues --- 0.01336 0.03938 0.04713 0.04740 0.04815 Eigenvalues --- 0.05586 0.05758 0.05824 0.05905 0.05920 Eigenvalues --- 0.06175 0.06195 0.10126 0.13256 0.14218 Eigenvalues --- 0.14392 0.14996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.22605 0.24565 0.27644 0.30957 0.31106 Eigenvalues --- 0.31448 0.33920 0.34133 0.34180 0.34236 Eigenvalues --- 0.34321 0.34321 0.34363 0.34368 0.34407 Eigenvalues --- 0.34482 0.34754 0.35050 0.40537 0.93065 Eigenvalues --- 1.000251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.07371 -0.07371 Cosine: 0.933 > 0.500 Length: 1.071 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04017068 RMS(Int)= 0.00115884 Iteration 2 RMS(Cart)= 0.00117860 RMS(Int)= 0.00007488 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00007488 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82121 0.00251 -0.00124 0.00798 0.00674 2.82794 R2 2.06375 -0.00036 -0.00016 -0.00122 -0.00137 2.06238 R3 2.06375 -0.00036 -0.00016 -0.00122 -0.00137 2.06238 R4 2.06554 -0.00006 -0.00017 -0.00030 -0.00047 2.06507 R5 2.88271 0.00835 0.00136 0.03036 0.03172 2.91442 R6 2.82286 0.00781 -0.00056 0.02639 0.02583 2.84869 R7 2.82286 0.00781 -0.00056 0.02639 0.02583 2.84869 R8 2.93216 0.01047 0.00855 0.03523 0.04379 2.97595 R9 2.06851 -0.00054 -0.00019 -0.00182 -0.00201 2.06651 R10 2.06851 -0.00054 -0.00019 -0.00182 -0.00201 2.06651 R11 2.34576 -0.00706 -0.00075 -0.00802 -0.00878 2.33699 R12 2.38962 -0.00476 0.00107 -0.00400 -0.00293 2.38669 R13 2.06422 -0.00003 -0.00015 -0.00017 -0.00032 2.06390 R14 2.06690 -0.00096 -0.00002 -0.00300 -0.00302 2.06388 R15 2.05978 0.00172 -0.00019 0.00521 0.00502 2.06479 R16 2.06690 -0.00096 -0.00002 -0.00300 -0.00302 2.06388 R17 2.06422 -0.00003 -0.00015 -0.00017 -0.00032 2.06390 R18 2.05978 0.00172 -0.00019 0.00521 0.00502 2.06479 A1 1.90103 0.00041 -0.00324 0.00156 -0.00176 1.89927 A2 1.90103 0.00041 -0.00324 0.00156 -0.00176 1.89927 A3 1.90854 0.00002 -0.00275 -0.00166 -0.00447 1.90407 A4 1.91340 -0.00028 0.00278 0.00042 0.00312 1.91652 A5 1.91980 -0.00027 0.00335 -0.00092 0.00237 1.92217 A6 1.91980 -0.00027 0.00335 -0.00092 0.00237 1.92217 A7 1.91327 -0.00041 -0.00007 -0.00583 -0.00587 1.90740 A8 1.91081 0.00008 0.00213 0.00023 0.00237 1.91317 A9 1.91081 0.00008 0.00213 0.00023 0.00237 1.91317 A10 1.91009 0.00018 -0.00138 0.00213 0.00072 1.91082 A11 1.91009 0.00018 -0.00138 0.00213 0.00072 1.91082 A12 1.90872 -0.00011 -0.00136 0.00113 -0.00031 1.90842 A13 2.03165 0.00468 -0.00175 0.02191 0.02023 2.05188 A14 1.85439 -0.00130 -0.00379 -0.00632 -0.01008 1.84431 A15 1.85439 -0.00130 -0.00379 -0.00632 -0.01008 1.84431 A16 1.92128 -0.00177 0.00358 -0.01041 -0.00688 1.91441 A17 1.92128 -0.00177 0.00358 -0.01041 -0.00688 1.91441 A18 1.87325 0.00137 0.00249 0.01174 0.01394 1.88719 A19 1.94355 -0.00426 -0.00463 -0.02028 -0.02491 1.91864 A20 2.06254 -0.00323 -0.00141 -0.01392 -0.01533 2.04720 A21 2.27710 0.00749 0.00604 0.03420 0.04024 2.31734 A22 1.88983 0.00048 -0.00340 0.00173 -0.00183 1.88801 A23 1.90034 0.00006 -0.00335 -0.00332 -0.00680 1.89354 A24 1.85001 0.00068 -0.00641 0.00354 -0.00304 1.84697 A25 1.92729 -0.00069 0.00324 -0.00719 -0.00408 1.92321 A26 1.93238 -0.00002 0.00375 0.00621 0.00974 1.94212 A27 1.96086 -0.00042 0.00614 -0.00058 0.00540 1.96627 A28 1.90034 0.00006 -0.00335 -0.00332 -0.00680 1.89354 A29 1.88983 0.00048 -0.00340 0.00173 -0.00183 1.88801 A30 1.85001 0.00068 -0.00641 0.00354 -0.00304 1.84697 A31 1.92729 -0.00069 0.00324 -0.00719 -0.00408 1.92321 A32 1.96086 -0.00042 0.00614 -0.00058 0.00540 1.96627 A33 1.93238 -0.00002 0.00375 0.00621 0.00974 1.94212 D1 1.04312 0.00007 -0.00033 0.00117 0.00085 1.04397 D2 3.13858 0.00009 -0.00074 0.00034 -0.00041 3.13816 D3 -1.05234 0.00005 0.00009 0.00200 0.00212 -1.05022 D4 -1.04312 -0.00007 0.00033 -0.00117 -0.00085 -1.04397 D5 1.05234 -0.00005 -0.00009 -0.00200 -0.00212 1.05022 D6 -3.13858 -0.00009 0.00074 -0.00034 0.00041 -3.13816 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04613 0.00002 -0.00042 -0.00083 -0.00127 -1.04740 D9 1.04613 -0.00002 0.00042 0.00083 0.00127 1.04740 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.99559 -0.00019 0.00043 -0.00382 -0.00342 -0.99900 D12 0.99559 0.00019 -0.00043 0.00382 0.00342 0.99900 D13 1.04570 0.00004 -0.00173 0.00199 0.00025 1.04595 D14 -3.09148 -0.00015 -0.00130 -0.00183 -0.00316 -3.09464 D15 -1.10030 0.00023 -0.00217 0.00581 0.00367 -1.09663 D16 -1.04570 -0.00004 0.00173 -0.00199 -0.00025 -1.04595 D17 1.10030 -0.00023 0.00217 -0.00581 -0.00367 1.09663 D18 3.09148 0.00015 0.00130 0.00183 0.00316 3.09464 D19 -1.00060 0.00035 0.00483 -0.06192 -0.05706 -1.05766 D20 1.09543 -0.00017 0.00459 -0.07150 -0.06691 1.02851 D21 -3.07464 -0.00024 0.00609 -0.07196 -0.06589 -3.14053 D22 1.09680 0.00000 0.00523 -0.06762 -0.06236 1.03444 D23 -3.09036 -0.00051 0.00499 -0.07719 -0.07222 3.12061 D24 -0.97724 -0.00059 0.00649 -0.07766 -0.07119 -1.04843 D25 -3.09415 0.00026 0.00176 -0.06303 -0.06122 3.12782 D26 -0.99812 -0.00025 0.00152 -0.07260 -0.07108 -1.06919 D27 1.11500 -0.00033 0.00302 -0.07307 -0.07005 1.04495 D28 -1.09543 0.00017 -0.00459 0.07150 0.06691 -1.02851 D29 1.00060 -0.00035 -0.00483 0.06192 0.05706 1.05766 D30 3.07464 0.00024 -0.00609 0.07196 0.06589 3.14053 D31 3.09036 0.00051 -0.00499 0.07719 0.07222 -3.12061 D32 -1.09680 -0.00000 -0.00523 0.06762 0.06236 -1.03444 D33 0.97724 0.00059 -0.00649 0.07766 0.07119 1.04843 D34 0.99812 0.00025 -0.00152 0.07260 0.07108 1.06919 D35 3.09415 -0.00026 -0.00176 0.06303 0.06122 -3.12782 D36 -1.11500 0.00033 -0.00302 0.07307 0.07005 -1.04495 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 1.03079 -0.00024 0.00340 0.00086 0.00436 1.03515 D40 -2.11080 -0.00024 0.00340 0.00086 0.00436 -2.10644 D41 -1.03079 0.00024 -0.00340 -0.00086 -0.00436 -1.03515 D42 2.11080 0.00024 -0.00340 -0.00086 -0.00436 2.10644 Item Value Threshold Converged? Maximum Force 0.010468 0.002500 NO RMS Force 0.002349 0.001667 NO Maximum Displacement 0.134694 0.010000 NO RMS Displacement 0.040196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.496484 0.000000 3 C 2.478413 1.542246 0.000000 4 C 3.941386 2.665762 1.574804 0.000000 5 O 4.787471 3.707304 2.310218 1.236680 0.000000 6 O 4.348649 2.878092 2.428861 1.262983 2.290393 7 C 2.454923 1.507463 2.490320 3.110291 4.216416 8 C 2.454923 1.507463 2.490320 3.110291 4.216416 9 H 1.091363 2.117615 2.689589 4.181829 4.877577 10 H 1.091363 2.117615 2.689589 4.181829 4.877577 11 H 1.092786 2.122172 3.431815 4.769892 5.728638 12 H 2.632853 2.117899 1.093549 2.199132 2.604216 13 H 2.632853 2.117899 1.093549 2.199132 2.604216 14 H 2.674459 2.119520 2.688884 3.405557 4.310854 15 H 2.665497 2.123590 3.436054 4.116878 5.264988 16 H 3.373700 2.089156 2.659912 2.670664 3.821287 17 H 2.665497 2.123590 3.436054 4.116878 5.264988 18 H 2.674459 2.119520 2.688884 3.405557 4.310854 19 H 3.373700 2.089156 2.659912 2.670664 3.821287 6 7 8 9 10 6 O 0.000000 7 C 2.940945 0.000000 8 C 2.940945 2.459747 0.000000 9 H 4.737973 3.400223 2.677440 0.000000 10 H 4.737973 2.677440 3.400223 1.785888 0.000000 11 H 4.952961 2.680826 2.680826 1.790593 1.790593 12 H 3.140368 3.405151 2.690586 2.376326 2.968069 13 H 3.140368 2.690586 3.405151 2.968069 2.376326 14 H 3.494810 1.092170 3.400312 3.666081 2.431374 15 H 3.794063 1.092157 2.686399 3.663096 3.007429 16 H 2.140510 1.092642 2.634191 4.187490 3.655663 17 H 3.794063 2.686399 1.092157 3.007429 3.663096 18 H 3.494810 3.400312 1.092170 2.431374 3.666081 19 H 2.140510 2.634191 1.092642 3.655663 4.187490 11 12 13 14 15 11 H 0.000000 12 H 3.635446 0.000000 13 H 3.635446 1.770832 0.000000 14 H 3.026710 3.654400 2.426837 0.000000 15 H 2.424688 4.219379 3.669657 1.791392 0.000000 16 H 3.660350 3.644705 3.024540 1.803526 1.818274 17 H 2.424688 3.669657 4.219379 3.678734 2.449004 18 H 3.026710 2.426837 3.654400 4.215590 3.678734 19 H 3.660350 3.024540 3.644705 3.619231 3.004351 16 17 18 19 16 H 0.000000 17 H 3.004351 0.000000 18 H 3.619231 1.791392 0.000000 19 H 2.335645 1.818274 1.803526 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675896 -2.280980 0.000000 2 7 0 0.088701 -0.994568 0.000000 3 6 0 -0.902396 0.187062 0.000000 4 6 0 -0.301079 1.642544 0.000000 5 8 0 -1.214639 2.476081 0.000000 6 8 0 0.957384 1.749298 0.000000 7 6 0 0.957384 -0.922137 1.229874 8 6 0 0.957384 -0.922137 -1.229874 9 1 0 -1.302262 -2.318262 -0.892944 10 1 0 -1.302262 -2.318262 0.892944 11 1 0 0.029144 -3.115904 0.000000 12 1 0 -1.528762 0.047233 -0.885416 13 1 0 -1.528762 0.047233 0.885416 14 1 0 0.308915 -0.961861 2.107795 15 1 0 1.637377 -1.776764 1.224502 16 1 0 1.482535 0.034018 1.167823 17 1 0 1.637377 -1.776764 -1.224502 18 1 0 0.308915 -0.961861 -2.107795 19 1 0 1.482535 0.034018 -1.167823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5142799 1.3907037 1.2673333 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.5651719399 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.312724816 A.U. after 13 cycles Convg = 0.6208D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007864865 RMS 0.001427900 Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.71D-01 RLast= 2.97D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00317 0.01336 Eigenvalues --- 0.01336 0.03864 0.04468 0.04746 0.04757 Eigenvalues --- 0.05370 0.05796 0.05842 0.05975 0.05986 Eigenvalues --- 0.06193 0.06282 0.10256 0.13345 0.14352 Eigenvalues --- 0.14359 0.15434 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16179 Eigenvalues --- 0.20237 0.24752 0.27792 0.30842 0.31100 Eigenvalues --- 0.31448 0.34107 0.34133 0.34213 0.34254 Eigenvalues --- 0.34321 0.34330 0.34363 0.34369 0.34407 Eigenvalues --- 0.34540 0.34754 0.36073 0.43464 0.94035 Eigenvalues --- 0.987081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.765 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.77159 0.22841 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04581554 RMS(Int)= 0.00157774 Iteration 2 RMS(Cart)= 0.00164495 RMS(Int)= 0.00003639 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82794 -0.00009 -0.00154 0.00448 0.00294 2.83088 R2 2.06238 0.00004 0.00031 -0.00084 -0.00053 2.06185 R3 2.06238 0.00004 0.00031 -0.00084 -0.00053 2.06185 R4 2.06507 0.00025 0.00011 0.00027 0.00037 2.06544 R5 2.91442 -0.00161 -0.00724 0.01773 0.01049 2.92491 R6 2.84869 -0.00079 -0.00590 0.01575 0.00985 2.85854 R7 2.84869 -0.00079 -0.00590 0.01575 0.00985 2.85854 R8 2.97595 0.00210 -0.01000 0.03498 0.02498 3.00093 R9 2.06651 -0.00010 0.00046 -0.00164 -0.00118 2.06532 R10 2.06651 -0.00010 0.00046 -0.00164 -0.00118 2.06532 R11 2.33699 -0.00294 0.00200 -0.00991 -0.00790 2.32908 R12 2.38669 -0.00670 0.00067 -0.00910 -0.00843 2.37826 R13 2.06390 -0.00033 0.00007 -0.00099 -0.00091 2.06299 R14 2.06388 0.00031 0.00069 -0.00132 -0.00063 2.06325 R15 2.06479 -0.00052 -0.00115 0.00204 0.00089 2.06568 R16 2.06388 0.00031 0.00069 -0.00132 -0.00063 2.06325 R17 2.06390 -0.00033 0.00007 -0.00099 -0.00091 2.06299 R18 2.06479 -0.00052 -0.00115 0.00204 0.00089 2.06568 A1 1.89927 0.00045 0.00040 0.00055 0.00096 1.90023 A2 1.89927 0.00045 0.00040 0.00055 0.00096 1.90023 A3 1.90407 0.00094 0.00102 0.00167 0.00269 1.90676 A4 1.91652 -0.00051 -0.00071 -0.00071 -0.00143 1.91509 A5 1.92217 -0.00064 -0.00054 -0.00100 -0.00155 1.92062 A6 1.92217 -0.00064 -0.00054 -0.00100 -0.00155 1.92062 A7 1.90740 0.00143 0.00134 0.00993 0.01134 1.91874 A8 1.91317 0.00012 -0.00054 0.00886 0.00837 1.92154 A9 1.91317 0.00012 -0.00054 0.00886 0.00837 1.92154 A10 1.91082 -0.00101 -0.00017 -0.01152 -0.01181 1.89901 A11 1.91082 -0.00101 -0.00017 -0.01152 -0.01181 1.89901 A12 1.90842 0.00034 0.00007 -0.00467 -0.00478 1.90364 A13 2.05188 -0.00786 -0.00462 -0.01572 -0.02042 2.03146 A14 1.84431 0.00251 0.00230 0.00057 0.00280 1.84712 A15 1.84431 0.00251 0.00230 0.00057 0.00280 1.84712 A16 1.91441 0.00190 0.00157 -0.00078 0.00073 1.91514 A17 1.91441 0.00190 0.00157 -0.00078 0.00073 1.91514 A18 1.88719 -0.00060 -0.00318 0.01924 0.01603 1.90322 A19 1.91864 0.00192 0.00569 -0.00885 -0.00316 1.91548 A20 2.04720 -0.00287 0.00350 -0.01653 -0.01302 2.03418 A21 2.31734 0.00095 -0.00919 0.02538 0.01619 2.33353 A22 1.88801 0.00016 0.00042 -0.00228 -0.00186 1.88615 A23 1.89354 0.00063 0.00155 -0.00022 0.00133 1.89487 A24 1.84697 0.00102 0.00069 0.00197 0.00266 1.84963 A25 1.92321 -0.00026 0.00093 -0.00298 -0.00204 1.92117 A26 1.94212 -0.00111 -0.00222 -0.00249 -0.00471 1.93740 A27 1.96627 -0.00031 -0.00123 0.00594 0.00470 1.97097 A28 1.89354 0.00063 0.00155 -0.00022 0.00133 1.89487 A29 1.88801 0.00016 0.00042 -0.00228 -0.00186 1.88615 A30 1.84697 0.00102 0.00069 0.00197 0.00266 1.84963 A31 1.92321 -0.00026 0.00093 -0.00298 -0.00204 1.92117 A32 1.96627 -0.00031 -0.00123 0.00594 0.00470 1.97097 A33 1.94212 -0.00111 -0.00222 -0.00249 -0.00471 1.93740 D1 1.04397 -0.00004 -0.00020 -0.00011 -0.00030 1.04367 D2 3.13816 -0.00033 0.00009 -0.00271 -0.00260 3.13556 D3 -1.05022 0.00024 -0.00048 0.00250 0.00200 -1.04822 D4 -1.04397 0.00004 0.00020 0.00011 0.00030 -1.04367 D5 1.05022 -0.00024 0.00048 -0.00250 -0.00200 1.04822 D6 -3.13816 0.00033 -0.00009 0.00271 0.00260 -3.13556 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -1.04740 -0.00028 0.00029 -0.00261 -0.00230 -1.04970 D9 1.04740 0.00028 -0.00029 0.00261 0.00230 1.04970 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -0.99900 -0.00076 0.00078 -0.01108 -0.01030 -1.00930 D12 0.99900 0.00076 -0.00078 0.01108 0.01030 1.00930 D13 1.04595 -0.00041 -0.00006 -0.00989 -0.00990 1.03606 D14 -3.09464 -0.00117 0.00072 -0.02098 -0.02020 -3.11484 D15 -1.09663 0.00035 -0.00084 0.00119 0.00040 -1.09623 D16 -1.04595 0.00041 0.00006 0.00989 0.00990 -1.03606 D17 1.09663 -0.00035 0.00084 -0.00119 -0.00040 1.09623 D18 3.09464 0.00117 -0.00072 0.02098 0.02020 3.11484 D19 -1.05766 -0.00020 0.01303 0.06301 0.07606 -0.98161 D20 1.02851 -0.00007 0.01528 0.05802 0.07331 1.10182 D21 -3.14053 0.00047 0.01505 0.06603 0.08109 -3.05944 D22 1.03444 0.00101 0.01424 0.07354 0.08777 1.12220 D23 3.12061 0.00114 0.01649 0.06855 0.08502 -3.07756 D24 -1.04843 0.00168 0.01626 0.07655 0.09280 -0.95563 D25 3.12782 -0.00064 0.01398 0.04959 0.06359 -3.09178 D26 -1.06919 -0.00050 0.01623 0.04460 0.06084 -1.00836 D27 1.04495 0.00004 0.01600 0.05261 0.06862 1.11357 D28 -1.02851 0.00007 -0.01528 -0.05802 -0.07331 -1.10182 D29 1.05766 0.00020 -0.01303 -0.06301 -0.07606 0.98161 D30 3.14053 -0.00047 -0.01505 -0.06603 -0.08109 3.05944 D31 -3.12061 -0.00114 -0.01649 -0.06855 -0.08502 3.07756 D32 -1.03444 -0.00101 -0.01424 -0.07354 -0.08777 -1.12220 D33 1.04843 -0.00168 -0.01626 -0.07655 -0.09280 0.95563 D34 1.06919 0.00050 -0.01623 -0.04460 -0.06084 1.00836 D35 -3.12782 0.00064 -0.01398 -0.04959 -0.06359 3.09178 D36 -1.04495 -0.00004 -0.01600 -0.05261 -0.06862 -1.11357 D37 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 1.03515 0.00078 -0.00100 0.01128 0.01027 1.04542 D40 -2.10644 0.00078 -0.00100 0.01128 0.01027 -2.09617 D41 -1.03515 -0.00078 0.00100 -0.01128 -0.01027 -1.04542 D42 2.10644 -0.00078 0.00100 -0.01128 -0.01027 2.09617 Item Value Threshold Converged? Maximum Force 0.007865 0.002500 NO RMS Force 0.001428 0.001667 YES Maximum Displacement 0.163624 0.010000 NO RMS Displacement 0.045860 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.498040 0.000000 3 C 2.494181 1.547795 0.000000 4 C 3.956732 2.665109 1.588023 0.000000 5 O 4.809992 3.705972 2.315936 1.232498 0.000000 6 O 4.328131 2.850560 2.427412 1.258523 2.290474 7 C 2.467697 1.512674 2.488631 3.084282 4.188825 8 C 2.467697 1.512674 2.488631 3.084282 4.188825 9 H 1.091082 2.119462 2.707419 4.206340 4.911995 10 H 1.091082 2.119462 2.707419 4.206340 4.911995 11 H 1.092983 2.125636 3.446495 4.776918 5.742724 12 H 2.658225 2.124418 1.092923 2.210901 2.615355 13 H 2.658225 2.124418 1.092923 2.210901 2.615355 14 H 2.651698 2.122335 2.725487 3.451716 4.360040 15 H 2.715723 2.128870 3.436682 4.063547 5.218227 16 H 3.383968 2.096015 2.611790 2.582666 3.716976 17 H 2.715723 2.128870 3.436682 4.063547 5.218227 18 H 2.651698 2.122335 2.725487 3.451716 4.360040 19 H 3.383968 2.096015 2.611790 2.582666 3.716976 6 7 8 9 10 6 O 0.000000 7 C 2.886219 0.000000 8 C 2.886219 2.464065 0.000000 9 H 4.727635 3.411396 2.690802 0.000000 10 H 4.727635 2.690802 3.411396 1.784533 0.000000 11 H 4.920567 2.697927 2.697927 1.789558 1.789558 12 H 3.136149 3.407596 2.688041 2.407875 2.995732 13 H 3.136149 2.688041 3.407596 2.995732 2.407875 14 H 3.514563 1.091687 3.403864 3.651620 2.409644 15 H 3.683253 1.091823 2.661036 3.703375 3.074087 16 H 2.058230 1.093113 2.673496 4.195942 3.646210 17 H 3.683253 2.661036 1.091823 3.074087 3.703375 18 H 3.514563 3.403864 1.091687 2.409644 3.651620 19 H 2.058230 2.673496 1.093113 3.646210 4.195942 11 12 13 14 15 11 H 0.000000 12 H 3.659227 0.000000 13 H 3.659227 1.780046 0.000000 14 H 2.988046 3.685632 2.464724 0.000000 15 H 2.486139 4.227857 3.690599 1.789447 0.000000 16 H 3.695627 3.607394 2.951789 1.800606 1.821230 17 H 2.486139 3.690599 4.227857 3.644729 2.389967 18 H 2.988046 2.464724 3.685632 4.218439 3.644729 19 H 3.695627 2.951789 3.607394 3.665117 3.015056 16 17 18 19 16 H 0.000000 17 H 3.015056 0.000000 18 H 3.665117 1.789447 0.000000 19 H 2.415800 1.821230 1.800606 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654629 -2.301277 0.000000 2 7 0 0.083183 -0.997530 0.000000 3 6 0 -0.923226 0.178400 0.000000 4 6 0 -0.301522 1.639667 0.000000 5 8 0 -1.205895 2.477021 0.000000 6 8 0 0.954650 1.716551 0.000000 7 6 0 0.954650 -0.893498 1.232032 8 6 0 0.954650 -0.893498 -1.232032 9 1 0 -1.280471 -2.352677 -0.892267 10 1 0 -1.280471 -2.352677 0.892267 11 1 0 0.065944 -3.123096 0.000000 12 1 0 -1.542446 0.040902 -0.890023 13 1 0 -1.542446 0.040902 0.890023 14 1 0 0.317536 -1.021592 2.109219 15 1 0 1.705077 -1.685688 1.194984 16 1 0 1.391403 0.108281 1.207900 17 1 0 1.705077 -1.685688 -1.194984 18 1 0 0.317536 -1.021592 -2.109219 19 1 0 1.391403 0.108281 -1.207900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5209930 1.3975190 1.2751668 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.0122125696 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.312858454 A.U. after 13 cycles Convg = 0.6614D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006192985 RMS 0.001309789 Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.51D-01 RLast= 3.35D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00356 0.01336 Eigenvalues --- 0.01336 0.04006 0.04635 0.04660 0.05352 Eigenvalues --- 0.05523 0.05775 0.05831 0.05981 0.05981 Eigenvalues --- 0.06183 0.06469 0.09864 0.13216 0.13459 Eigenvalues --- 0.14394 0.14585 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16026 0.16045 Eigenvalues --- 0.19263 0.24703 0.28936 0.31035 0.31448 Eigenvalues --- 0.32288 0.34126 0.34133 0.34220 0.34286 Eigenvalues --- 0.34321 0.34359 0.34363 0.34383 0.34407 Eigenvalues --- 0.34588 0.34754 0.39224 0.50746 0.93203 Eigenvalues --- 0.967551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.55442 0.38187 0.07466 -0.03206 0.02111 Cosine: 0.963 > 0.670 Length: 1.054 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01761002 RMS(Int)= 0.00021579 Iteration 2 RMS(Cart)= 0.00022715 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 2.83088 -0.00272 -0.00149 -0.00428 -0.00577 2.82512 R2 2.06185 0.00025 0.00033 0.00027 0.00060 2.06244 R3 2.06185 0.00025 0.00033 0.00027 0.00060 2.06244 R4 2.06544 0.00026 -0.00013 0.00067 0.00054 2.06598 R5 2.92491 -0.00050 -0.00632 -0.00000 -0.00632 2.91858 R6 2.85854 -0.00301 -0.00567 -0.00355 -0.00922 2.84932 R7 2.85854 -0.00301 -0.00567 -0.00355 -0.00922 2.84932 R8 3.00093 0.00277 -0.01398 0.01071 -0.00327 2.99766 R9 2.06532 0.00003 0.00063 -0.00025 0.00038 2.06570 R10 2.06532 0.00003 0.00063 -0.00025 0.00038 2.06570 R11 2.32908 0.00126 0.00304 -0.00009 0.00296 2.33204 R12 2.37826 -0.00155 0.00271 -0.00269 0.00002 2.37829 R13 2.06299 0.00047 0.00044 0.00028 0.00072 2.06371 R14 2.06325 0.00035 0.00046 0.00059 0.00104 2.06429 R15 2.06568 -0.00098 -0.00078 -0.00135 -0.00213 2.06355 R16 2.06325 0.00035 0.00046 0.00059 0.00104 2.06429 R17 2.06299 0.00047 0.00044 0.00028 0.00072 2.06371 R18 2.06568 -0.00098 -0.00078 -0.00135 -0.00213 2.06355 A1 1.90023 0.00012 -0.00036 0.00139 0.00103 1.90126 A2 1.90023 0.00012 -0.00036 0.00139 0.00103 1.90126 A3 1.90676 0.00036 -0.00093 0.00327 0.00235 1.90911 A4 1.91509 -0.00012 0.00041 -0.00164 -0.00122 1.91387 A5 1.92062 -0.00023 0.00057 -0.00215 -0.00157 1.91906 A6 1.92062 -0.00023 0.00057 -0.00215 -0.00157 1.91906 A7 1.91874 -0.00057 -0.00474 0.00242 -0.00233 1.91640 A8 1.92154 -0.00054 -0.00374 -0.00257 -0.00632 1.91523 A9 1.92154 -0.00054 -0.00374 -0.00257 -0.00632 1.91523 A10 1.89901 0.00075 0.00515 0.00097 0.00614 1.90515 A11 1.89901 0.00075 0.00515 0.00097 0.00614 1.90515 A12 1.90364 0.00018 0.00206 0.00085 0.00293 1.90657 A13 2.03146 0.00619 0.00906 -0.00034 0.00875 2.04021 A14 1.84712 -0.00163 -0.00119 0.00149 0.00029 1.84741 A15 1.84712 -0.00163 -0.00119 0.00149 0.00029 1.84741 A16 1.91514 -0.00180 -0.00018 -0.00200 -0.00211 1.91303 A17 1.91514 -0.00180 -0.00018 -0.00200 -0.00211 1.91303 A18 1.90322 0.00051 -0.00767 0.00174 -0.00589 1.89733 A19 1.91548 0.00061 0.00433 -0.00105 0.00328 1.91876 A20 2.03418 0.00474 0.00862 -0.00042 0.00820 2.04239 A21 2.33353 -0.00534 -0.01295 0.00147 -0.01148 2.32204 A22 1.88615 -0.00004 0.00082 0.00058 0.00141 1.88755 A23 1.89487 0.00030 -0.00026 0.00229 0.00205 1.89692 A24 1.84963 0.00002 -0.00110 0.00221 0.00114 1.85077 A25 1.92117 -0.00004 0.00120 -0.00059 0.00061 1.92178 A26 1.93740 0.00039 0.00147 -0.00101 0.00049 1.93789 A27 1.97097 -0.00061 -0.00225 -0.00313 -0.00535 1.96561 A28 1.89487 0.00030 -0.00026 0.00229 0.00205 1.89692 A29 1.88615 -0.00004 0.00082 0.00058 0.00141 1.88755 A30 1.84963 0.00002 -0.00110 0.00221 0.00114 1.85077 A31 1.92117 -0.00004 0.00120 -0.00059 0.00061 1.92178 A32 1.97097 -0.00061 -0.00225 -0.00313 -0.00535 1.96561 A33 1.93740 0.00039 0.00147 -0.00101 0.00049 1.93789 D1 1.04367 -0.00000 0.00005 -0.00018 -0.00013 1.04354 D2 3.13556 0.00023 0.00112 0.00093 0.00204 3.13759 D3 -1.04822 -0.00023 -0.00102 -0.00129 -0.00230 -1.05052 D4 -1.04367 0.00000 -0.00005 0.00018 0.00013 -1.04354 D5 1.04822 0.00023 0.00102 0.00129 0.00230 1.05052 D6 -3.13556 -0.00023 -0.00112 -0.00093 -0.00204 -3.13759 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04970 0.00023 0.00107 0.00111 0.00217 -1.04754 D9 1.04970 -0.00023 -0.00107 -0.00111 -0.00217 1.04754 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00930 0.00044 0.00489 -0.00166 0.00321 -1.00610 D12 1.00930 -0.00044 -0.00489 0.00166 -0.00321 1.00610 D13 1.03606 0.00054 0.00430 0.00107 0.00536 1.04141 D14 -3.11484 0.00099 0.00919 -0.00059 0.00856 -3.10628 D15 -1.09623 0.00010 -0.00058 0.00273 0.00215 -1.09408 D16 -1.03606 -0.00054 -0.00430 -0.00107 -0.00536 -1.04141 D17 1.09623 -0.00010 0.00058 -0.00273 -0.00215 1.09408 D18 3.11484 -0.00099 -0.00919 0.00059 -0.00856 3.10628 D19 -0.98161 -0.00020 -0.02955 -0.00032 -0.02988 -1.01149 D20 1.10182 -0.00010 -0.02778 0.00059 -0.02719 1.07464 D21 -3.05944 -0.00065 -0.03116 -0.00061 -0.03178 -3.09122 D22 1.12220 -0.00077 -0.03447 0.00169 -0.03279 1.08942 D23 -3.07756 -0.00066 -0.03270 0.00260 -0.03009 -3.10765 D24 -0.95563 -0.00121 -0.03608 0.00139 -0.03468 -0.99032 D25 -3.09178 0.00068 -0.02393 0.00390 -0.02004 -3.11182 D26 -1.00836 0.00079 -0.02217 0.00481 -0.01735 -1.02570 D27 1.11357 0.00024 -0.02554 0.00361 -0.02194 1.09163 D28 -1.10182 0.00010 0.02778 -0.00059 0.02719 -1.07464 D29 0.98161 0.00020 0.02955 0.00032 0.02988 1.01149 D30 3.05944 0.00065 0.03116 0.00061 0.03178 3.09122 D31 3.07756 0.00066 0.03270 -0.00260 0.03009 3.10765 D32 -1.12220 0.00077 0.03447 -0.00169 0.03279 -1.08942 D33 0.95563 0.00121 0.03608 -0.00139 0.03468 0.99032 D34 1.00836 -0.00079 0.02217 -0.00481 0.01735 1.02570 D35 3.09178 -0.00068 0.02393 -0.00390 0.02004 3.11182 D36 -1.11357 -0.00024 0.02554 -0.00361 0.02194 -1.09163 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 1.04542 -0.00080 -0.00470 -0.00017 -0.00491 1.04052 D40 -2.09617 -0.00080 -0.00470 -0.00017 -0.00491 -2.10108 D41 -1.04542 0.00080 0.00470 0.00017 0.00491 -1.04052 D42 2.09617 0.00080 0.00470 0.00017 0.00491 2.10108 Item Value Threshold Converged? Maximum Force 0.006193 0.002500 NO RMS Force 0.001310 0.001667 YES Maximum Displacement 0.064956 0.010000 NO RMS Displacement 0.017603 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.494987 0.000000 3 C 2.486904 1.544448 0.000000 4 C 3.952748 2.667992 1.586291 0.000000 5 O 4.804802 3.709435 2.318239 1.234063 0.000000 6 O 4.340837 2.868171 2.431908 1.258536 2.286258 7 C 2.455745 1.507794 2.487392 3.097576 4.202856 8 C 2.455745 1.507794 2.487392 3.097576 4.202856 9 H 1.091398 2.117785 2.701053 4.200791 4.904373 10 H 1.091398 2.117785 2.701053 4.200791 4.904373 11 H 1.093268 2.124889 3.441186 4.777836 5.741984 12 H 2.649713 2.121877 1.093122 2.207957 2.614063 13 H 2.649713 2.121877 1.093122 2.207957 2.614063 14 H 2.653840 2.119400 2.710791 3.439030 4.346540 15 H 2.691883 2.126518 3.436297 4.087746 5.240345 16 H 3.374542 2.091844 2.629823 2.620190 3.760728 17 H 2.691883 2.126518 3.436297 4.087746 5.240345 18 H 2.653840 2.119400 2.710791 3.439030 4.346540 19 H 3.374542 2.091844 2.629823 2.620190 3.760728 6 7 8 9 10 6 O 0.000000 7 C 2.916599 0.000000 8 C 2.916599 2.458677 0.000000 9 H 4.737902 3.401702 2.680410 0.000000 10 H 4.737902 2.680410 3.401702 1.784283 0.000000 11 H 4.940590 2.686547 2.686547 1.789069 1.789069 12 H 3.140104 3.404880 2.687948 2.398692 2.987260 13 H 3.140104 2.687948 3.404880 2.987260 2.398692 14 H 3.516924 1.092070 3.399240 3.651808 2.411587 15 H 3.734979 1.092375 2.667179 3.684219 3.045796 16 H 2.099664 1.091985 2.658888 4.189825 3.645471 17 H 3.734979 2.667179 1.092375 3.045796 3.684219 18 H 3.516924 3.399240 1.092070 2.411587 3.651808 19 H 2.099664 2.658888 1.091985 3.645471 4.189825 11 12 13 14 15 11 H 0.000000 12 H 3.652362 0.000000 13 H 3.652362 1.776624 0.000000 14 H 2.997802 3.672684 2.449680 0.000000 15 H 2.458766 4.224951 3.684026 1.790595 0.000000 16 H 3.678416 3.621851 2.978412 1.800294 1.817514 17 H 2.458766 3.684026 4.224951 3.654447 2.408026 18 H 2.997802 2.449680 3.672684 4.214551 3.654447 19 H 3.678416 2.978412 3.621851 3.649051 3.009906 16 17 18 19 16 H 0.000000 17 H 3.009906 0.000000 18 H 3.649051 1.790595 0.000000 19 H 2.390412 1.817514 1.800294 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658764 -2.293686 0.000000 2 7 0 0.085234 -0.996977 0.000000 3 6 0 -0.914782 0.180005 0.000000 4 6 0 -0.301301 1.642866 0.000000 5 8 0 -1.208400 2.479575 0.000000 6 8 0 0.953744 1.736535 0.000000 7 6 0 0.953744 -0.908323 1.229338 8 6 0 0.953744 -0.908323 -1.229338 9 1 0 -1.285553 -2.342355 -0.892142 10 1 0 -1.285553 -2.342355 0.892142 11 1 0 0.055173 -3.121654 0.000000 12 1 0 -1.536941 0.043125 -0.888312 13 1 0 -1.536941 0.043125 0.888312 14 1 0 0.311475 -1.004931 2.107275 15 1 0 1.680375 -1.723584 1.204013 16 1 0 1.425436 0.075940 1.195206 17 1 0 1.680375 -1.723584 -1.204013 18 1 0 0.311475 -1.004931 -2.107275 19 1 0 1.425436 0.075940 -1.195206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5287721 1.3916061 1.2699748 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.8385954651 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.313106275 A.U. after 12 cycles Convg = 0.5169D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001713918 RMS 0.000315376 Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00339 0.01336 Eigenvalues --- 0.01336 0.03945 0.04686 0.04702 0.05339 Eigenvalues --- 0.05714 0.05755 0.05822 0.05922 0.05962 Eigenvalues --- 0.06170 0.06469 0.10083 0.13272 0.14357 Eigenvalues --- 0.14397 0.15383 0.15856 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.16078 Eigenvalues --- 0.19378 0.24722 0.28975 0.30906 0.31448 Eigenvalues --- 0.32148 0.33533 0.34133 0.34156 0.34234 Eigenvalues --- 0.34321 0.34354 0.34363 0.34381 0.34407 Eigenvalues --- 0.34445 0.34754 0.35960 0.54298 0.87677 Eigenvalues --- 0.962871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.15483 -0.09501 -0.08552 0.02702 -0.00398 DIIS coeff's: 0.00266 Cosine: 0.995 > 0.500 Length: 1.063 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00577849 RMS(Int)= 0.00002136 Iteration 2 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82512 -0.00029 -0.00086 -0.00066 -0.00152 2.82360 R2 2.06244 0.00009 0.00010 0.00023 0.00033 2.06277 R3 2.06244 0.00009 0.00010 0.00023 0.00033 2.06277 R4 2.06598 0.00005 0.00012 0.00013 0.00025 2.06623 R5 2.91858 -0.00114 -0.00112 -0.00272 -0.00384 2.91474 R6 2.84932 -0.00093 -0.00146 -0.00198 -0.00344 2.84588 R7 2.84932 -0.00093 -0.00146 -0.00198 -0.00344 2.84588 R8 2.99766 0.00085 -0.00015 0.00438 0.00423 3.00189 R9 2.06570 -0.00003 0.00004 -0.00018 -0.00014 2.06556 R10 2.06570 -0.00003 0.00004 -0.00018 -0.00014 2.06556 R11 2.33204 -0.00025 0.00008 -0.00055 -0.00047 2.33157 R12 2.37829 -0.00171 -0.00058 -0.00207 -0.00265 2.37564 R13 2.06371 0.00003 0.00007 0.00011 0.00018 2.06389 R14 2.06429 0.00007 0.00020 0.00003 0.00023 2.06452 R15 2.06355 -0.00004 -0.00041 0.00024 -0.00017 2.06338 R16 2.06429 0.00007 0.00020 0.00003 0.00023 2.06452 R17 2.06371 0.00003 0.00007 0.00011 0.00018 2.06389 R18 2.06355 -0.00004 -0.00041 0.00024 -0.00017 2.06338 A1 1.90126 0.00018 0.00026 0.00134 0.00160 1.90286 A2 1.90126 0.00018 0.00026 0.00134 0.00160 1.90286 A3 1.90911 0.00009 0.00064 0.00028 0.00092 1.91004 A4 1.91387 -0.00017 -0.00036 -0.00101 -0.00137 1.91250 A5 1.91906 -0.00014 -0.00039 -0.00095 -0.00134 1.91771 A6 1.91906 -0.00014 -0.00039 -0.00095 -0.00134 1.91771 A7 1.91640 0.00010 0.00046 0.00092 0.00138 1.91778 A8 1.91523 0.00005 -0.00052 0.00160 0.00108 1.91630 A9 1.91523 0.00005 -0.00052 0.00160 0.00108 1.91630 A10 1.90515 -0.00010 0.00022 -0.00170 -0.00149 1.90366 A11 1.90515 -0.00010 0.00022 -0.00170 -0.00149 1.90366 A12 1.90657 -0.00000 0.00017 -0.00075 -0.00060 1.90597 A13 2.04021 -0.00092 -0.00023 -0.00342 -0.00365 2.03656 A14 1.84741 0.00036 0.00040 0.00165 0.00204 1.84945 A15 1.84741 0.00036 0.00040 0.00165 0.00204 1.84945 A16 1.91303 0.00017 -0.00014 -0.00044 -0.00057 1.91246 A17 1.91303 0.00017 -0.00014 -0.00044 -0.00057 1.91246 A18 1.89733 -0.00011 -0.00027 0.00139 0.00112 1.89845 A19 1.91876 0.00048 0.00113 0.00056 0.00169 1.92044 A20 2.04239 0.00013 0.00112 -0.00034 0.00078 2.04316 A21 2.32204 -0.00061 -0.00225 -0.00021 -0.00246 2.31958 A22 1.88755 0.00014 0.00014 0.00153 0.00168 1.88923 A23 1.89692 0.00011 0.00056 0.00041 0.00097 1.89789 A24 1.85077 0.00011 0.00040 0.00047 0.00088 1.85164 A25 1.92178 -0.00006 0.00008 -0.00019 -0.00011 1.92168 A26 1.93789 -0.00010 -0.00046 0.00014 -0.00032 1.93757 A27 1.96561 -0.00018 -0.00067 -0.00217 -0.00284 1.96277 A28 1.89692 0.00011 0.00056 0.00041 0.00097 1.89789 A29 1.88755 0.00014 0.00014 0.00153 0.00168 1.88923 A30 1.85077 0.00011 0.00040 0.00047 0.00088 1.85164 A31 1.92178 -0.00006 0.00008 -0.00019 -0.00011 1.92168 A32 1.96561 -0.00018 -0.00067 -0.00217 -0.00284 1.96277 A33 1.93789 -0.00010 -0.00046 0.00014 -0.00032 1.93757 D1 1.04354 0.00000 -0.00006 0.00018 0.00011 1.04365 D2 3.13759 -0.00003 0.00016 -0.00035 -0.00019 3.13741 D3 -1.05052 0.00003 -0.00029 0.00071 0.00042 -1.05010 D4 -1.04354 -0.00000 0.00006 -0.00018 -0.00011 -1.04365 D5 1.05052 -0.00003 0.00029 -0.00071 -0.00042 1.05010 D6 -3.13759 0.00003 -0.00016 0.00035 0.00019 -3.13741 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04754 -0.00003 0.00023 -0.00053 -0.00030 -1.04784 D9 1.04754 0.00003 -0.00023 0.00053 0.00030 1.04784 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00610 -0.00010 -0.00002 -0.00153 -0.00156 -1.00765 D12 1.00610 0.00010 0.00002 0.00153 0.00156 1.00765 D13 1.04141 -0.00006 0.00022 -0.00147 -0.00124 1.04017 D14 -3.10628 -0.00016 0.00020 -0.00299 -0.00280 -3.10907 D15 -1.09408 0.00004 0.00024 0.00006 0.00031 -1.09377 D16 -1.04141 0.00006 -0.00022 0.00147 0.00124 -1.04017 D17 1.09408 -0.00004 -0.00024 -0.00006 -0.00031 1.09377 D18 3.10628 0.00016 -0.00020 0.00299 0.00280 3.10907 D19 -1.01149 -0.00003 0.00147 -0.01223 -0.01075 -1.02224 D20 1.07464 0.00004 0.00197 -0.01134 -0.00936 1.06527 D21 -3.09122 -0.00005 0.00172 -0.01343 -0.01171 -3.10293 D22 1.08942 0.00006 0.00186 -0.01118 -0.00932 1.08009 D23 -3.10765 0.00014 0.00235 -0.01029 -0.00793 -3.11558 D24 -0.99032 0.00005 0.00210 -0.01238 -0.01028 -1.00059 D25 -3.11182 -0.00012 0.00234 -0.01470 -0.01237 -3.12419 D26 -1.02570 -0.00005 0.00283 -0.01381 -0.01098 -1.03668 D27 1.09163 -0.00014 0.00258 -0.01590 -0.01332 1.07831 D28 -1.07464 -0.00004 -0.00197 0.01134 0.00936 -1.06527 D29 1.01149 0.00003 -0.00147 0.01223 0.01075 1.02224 D30 3.09122 0.00005 -0.00172 0.01343 0.01171 3.10293 D31 3.10765 -0.00014 -0.00235 0.01029 0.00793 3.11558 D32 -1.08942 -0.00006 -0.00186 0.01118 0.00932 -1.08009 D33 0.99032 -0.00005 -0.00210 0.01238 0.01028 1.00059 D34 1.02570 0.00005 -0.00283 0.01381 0.01098 1.03668 D35 3.11182 0.00012 -0.00234 0.01470 0.01237 3.12419 D36 -1.09163 0.00014 -0.00258 0.01590 0.01332 -1.07831 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 1.04052 0.00004 -0.00024 0.00059 0.00034 1.04085 D40 -2.10108 0.00004 -0.00024 0.00059 0.00034 -2.10074 D41 -1.04052 -0.00004 0.00024 -0.00059 -0.00034 -1.04085 D42 2.10108 -0.00004 0.00024 -0.00059 -0.00034 2.10074 Item Value Threshold Converged? Maximum Force 0.001714 0.002500 YES RMS Force 0.000315 0.001667 YES Maximum Displacement 0.020718 0.010000 NO RMS Displacement 0.005780 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.494185 0.000000 3 C 2.485780 1.542414 0.000000 4 C 3.951831 2.665189 1.588530 0.000000 5 O 4.806898 3.707941 2.321325 1.233814 0.000000 6 O 4.337650 2.864923 2.433323 1.257134 2.283519 7 C 2.454530 1.505975 2.482937 3.089758 4.195738 8 C 2.454530 1.505975 2.482937 3.089758 4.195738 9 H 1.091571 2.118376 2.702098 4.203134 4.910146 10 H 1.091571 2.118376 2.702098 4.203134 4.910146 11 H 1.093401 2.124956 3.440175 4.775842 5.742843 12 H 2.651466 2.121617 1.093046 2.209458 2.617161 13 H 2.651466 2.121617 1.093046 2.209458 2.617161 14 H 2.659445 2.119121 2.703190 3.425681 4.333442 15 H 2.687384 2.125735 3.432908 4.082622 5.235267 16 H 3.373788 2.090868 2.631102 2.615881 3.757242 17 H 2.687384 2.125735 3.432908 4.082622 5.235267 18 H 2.659445 2.119121 2.703190 3.425681 4.333442 19 H 3.373788 2.090868 2.631102 2.615881 3.757242 6 7 8 9 10 6 O 0.000000 7 C 2.908451 0.000000 8 C 2.908451 2.455189 0.000000 9 H 4.737821 3.401041 2.680997 0.000000 10 H 4.737821 2.680997 3.401041 1.783706 0.000000 11 H 4.936014 2.686878 2.686878 1.788476 1.788476 12 H 3.140675 3.401908 2.685066 2.402737 2.990514 13 H 3.140675 2.685066 3.401908 2.990514 2.402737 14 H 3.503272 1.092166 3.396956 3.656454 2.419274 15 H 3.730402 1.092498 2.669914 3.681461 3.039972 16 H 2.091934 1.091895 2.649649 4.189790 3.649654 17 H 3.730402 2.669914 1.092498 3.039972 3.681461 18 H 3.503272 3.396956 1.092166 2.419274 3.656454 19 H 2.091934 2.649649 1.091895 3.649654 4.189790 11 12 13 14 15 11 H 0.000000 12 H 3.654166 0.000000 13 H 3.654166 1.777215 0.000000 14 H 3.007055 3.668308 2.442759 0.000000 15 H 2.455209 4.223556 3.679999 1.790707 0.000000 16 H 3.676176 3.621909 2.983164 1.800100 1.815818 17 H 2.455209 3.679999 4.223556 3.659696 2.417283 18 H 3.007055 2.442759 3.668308 4.214129 3.659696 19 H 3.676176 2.983164 3.621909 3.639277 3.005930 16 17 18 19 16 H 0.000000 17 H 3.005930 0.000000 18 H 3.639277 1.790707 0.000000 19 H 2.373913 1.815818 1.800100 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653508 -2.295995 0.000000 2 7 0 0.084673 -0.996888 0.000000 3 6 0 -0.917308 0.175748 0.000000 4 6 0 -0.301703 1.640146 0.000000 5 8 0 -1.206489 2.478991 0.000000 6 8 0 0.951951 1.733609 0.000000 7 6 0 0.951951 -0.903074 1.227595 8 6 0 0.951951 -0.903074 -1.227595 9 1 0 -1.280665 -2.348911 -0.891853 10 1 0 -1.280665 -2.348911 0.891853 11 1 0 0.063205 -3.121735 0.000000 12 1 0 -1.539133 0.039881 -0.888608 13 1 0 -1.539133 0.039881 0.888608 14 1 0 0.310319 -0.990634 2.107064 15 1 0 1.676696 -1.720350 1.208642 16 1 0 1.428825 0.078340 1.186957 17 1 0 1.676696 -1.720350 -1.208642 18 1 0 0.310319 -0.990634 -2.107064 19 1 0 1.428825 0.078340 -1.186957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5374258 1.3938993 1.2722269 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.1438347691 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') 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) = -402.313117309 A.U. after 11 cycles Convg = 0.7936D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000709876 RMS 0.000136683 Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.49D-01 RLast= 4.76D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00519 0.01336 Eigenvalues --- 0.01336 0.03966 0.04675 0.04716 0.05309 Eigenvalues --- 0.05741 0.05743 0.05810 0.05949 0.06148 Eigenvalues --- 0.06159 0.06597 0.09480 0.13252 0.13565 Eigenvalues --- 0.14401 0.14675 0.15840 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16091 0.16174 Eigenvalues --- 0.17903 0.24722 0.26958 0.30418 0.31366 Eigenvalues --- 0.31448 0.33315 0.34133 0.34149 0.34238 Eigenvalues --- 0.34321 0.34351 0.34363 0.34407 0.34420 Eigenvalues --- 0.34450 0.34754 0.35696 0.55282 0.86629 Eigenvalues --- 0.963591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.62321 0.67582 -0.15344 -0.14649 0.00342 DIIS coeff's: -0.00178 -0.00074 Cosine: 0.931 > 0.500 Length: 0.859 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00404244 RMS(Int)= 0.00001433 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82360 -0.00005 -0.00079 0.00055 -0.00024 2.82336 R2 2.06277 0.00001 -0.00003 0.00008 0.00005 2.06282 R3 2.06277 0.00001 -0.00003 0.00008 0.00005 2.06282 R4 2.06623 -0.00001 0.00011 -0.00012 -0.00001 2.06622 R5 2.91474 -0.00005 0.00110 -0.00170 -0.00060 2.91414 R6 2.84588 0.00008 -0.00009 -0.00013 -0.00022 2.84566 R7 2.84588 0.00008 -0.00009 -0.00013 -0.00022 2.84566 R8 3.00189 0.00063 0.00136 0.00095 0.00232 3.00421 R9 2.06556 -0.00001 -0.00001 -0.00006 -0.00007 2.06549 R10 2.06556 -0.00001 -0.00001 -0.00006 -0.00007 2.06549 R11 2.33157 0.00011 -0.00007 0.00005 -0.00003 2.33154 R12 2.37564 0.00006 -0.00013 -0.00019 -0.00032 2.37531 R13 2.06389 -0.00005 0.00001 -0.00008 -0.00007 2.06382 R14 2.06452 0.00007 0.00013 -0.00002 0.00011 2.06464 R15 2.06338 -0.00005 -0.00045 0.00046 0.00000 2.06339 R16 2.06452 0.00007 0.00013 -0.00002 0.00011 2.06464 R17 2.06389 -0.00005 0.00001 -0.00008 -0.00007 2.06382 R18 2.06338 -0.00005 -0.00045 0.00046 0.00000 2.06339 A1 1.90286 -0.00007 -0.00028 0.00021 -0.00007 1.90278 A2 1.90286 -0.00007 -0.00028 0.00021 -0.00007 1.90278 A3 1.91004 -0.00003 0.00064 -0.00080 -0.00016 1.90987 A4 1.91250 0.00006 0.00005 0.00001 0.00006 1.91256 A5 1.91771 0.00005 -0.00006 0.00019 0.00012 1.91784 A6 1.91771 0.00005 -0.00006 0.00019 0.00012 1.91784 A7 1.91778 -0.00005 0.00044 -0.00107 -0.00062 1.91716 A8 1.91630 -0.00009 -0.00100 0.00041 -0.00059 1.91571 A9 1.91630 -0.00009 -0.00100 0.00041 -0.00059 1.91571 A10 1.90366 0.00007 0.00063 -0.00007 0.00054 1.90420 A11 1.90366 0.00007 0.00063 -0.00007 0.00054 1.90420 A12 1.90597 0.00009 0.00036 0.00039 0.00073 1.90671 A13 2.03656 0.00071 0.00089 0.00040 0.00128 2.03784 A14 1.84945 -0.00015 -0.00039 0.00052 0.00012 1.84957 A15 1.84945 -0.00015 -0.00039 0.00052 0.00012 1.84957 A16 1.91246 -0.00024 -0.00015 -0.00056 -0.00072 1.91174 A17 1.91246 -0.00024 -0.00015 -0.00056 -0.00072 1.91174 A18 1.89845 0.00006 0.00022 -0.00030 -0.00010 1.89835 A19 1.92044 -0.00026 -0.00032 -0.00055 -0.00087 1.91957 A20 2.04316 0.00036 0.00016 0.00038 0.00053 2.04370 A21 2.31958 -0.00010 0.00016 0.00017 0.00034 2.31992 A22 1.88923 -0.00003 -0.00061 0.00056 -0.00006 1.88917 A23 1.89789 -0.00005 0.00032 -0.00039 -0.00008 1.89781 A24 1.85164 0.00012 0.00015 0.00031 0.00046 1.85210 A25 1.92168 0.00000 0.00006 -0.00017 -0.00012 1.92155 A26 1.93757 -0.00010 -0.00028 -0.00024 -0.00053 1.93705 A27 1.96277 0.00005 0.00038 -0.00003 0.00034 1.96312 A28 1.89789 -0.00005 0.00032 -0.00039 -0.00008 1.89781 A29 1.88923 -0.00003 -0.00061 0.00056 -0.00006 1.88917 A30 1.85164 0.00012 0.00015 0.00031 0.00046 1.85210 A31 1.92168 0.00000 0.00006 -0.00017 -0.00012 1.92155 A32 1.96277 0.00005 0.00038 -0.00003 0.00034 1.96312 A33 1.93757 -0.00010 -0.00028 -0.00024 -0.00053 1.93705 D1 1.04365 -0.00000 -0.00014 0.00013 -0.00001 1.04365 D2 3.13741 -0.00000 0.00027 -0.00037 -0.00009 3.13731 D3 -1.05010 -0.00001 -0.00055 0.00063 0.00008 -1.05002 D4 -1.04365 0.00000 0.00014 -0.00013 0.00001 -1.04365 D5 1.05010 0.00001 0.00055 -0.00063 -0.00008 1.05002 D6 -3.13741 0.00000 -0.00027 0.00037 0.00009 -3.13731 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04784 0.00000 0.00041 -0.00050 -0.00008 -1.04793 D9 1.04784 -0.00000 -0.00041 0.00050 0.00008 1.04793 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00765 0.00003 0.00006 -0.00006 0.00000 -1.00765 D12 1.00765 -0.00003 -0.00006 0.00006 -0.00000 1.00765 D13 1.04017 0.00010 0.00056 0.00020 0.00076 1.04094 D14 -3.10907 0.00013 0.00063 0.00013 0.00076 -3.10831 D15 -1.09377 0.00006 0.00050 0.00026 0.00076 -1.09301 D16 -1.04017 -0.00010 -0.00056 -0.00020 -0.00076 -1.04094 D17 1.09377 -0.00006 -0.00050 -0.00026 -0.00076 1.09301 D18 3.10907 -0.00013 -0.00063 -0.00013 -0.00076 3.10831 D19 -1.02224 0.00002 0.00641 0.00179 0.00820 -1.01404 D20 1.06527 -0.00001 0.00629 0.00168 0.00797 1.07324 D21 -3.10293 0.00009 0.00699 0.00161 0.00860 -3.09433 D22 1.08009 -0.00005 0.00673 0.00069 0.00741 1.08750 D23 -3.11558 -0.00009 0.00661 0.00058 0.00719 -3.10840 D24 -1.00059 0.00002 0.00731 0.00051 0.00781 -0.99278 D25 -3.12419 0.00013 0.00803 0.00079 0.00882 -3.11537 D26 -1.03668 0.00010 0.00792 0.00068 0.00860 -1.02808 D27 1.07831 0.00020 0.00861 0.00061 0.00922 1.08753 D28 -1.06527 0.00001 -0.00629 -0.00168 -0.00797 -1.07324 D29 1.02224 -0.00002 -0.00641 -0.00179 -0.00820 1.01404 D30 3.10293 -0.00009 -0.00699 -0.00161 -0.00860 3.09433 D31 3.11558 0.00009 -0.00661 -0.00058 -0.00719 3.10840 D32 -1.08009 0.00005 -0.00673 -0.00069 -0.00741 -1.08750 D33 1.00059 -0.00002 -0.00731 -0.00051 -0.00781 0.99278 D34 1.03668 -0.00010 -0.00792 -0.00068 -0.00860 1.02808 D35 3.12419 -0.00013 -0.00803 -0.00079 -0.00882 3.11537 D36 -1.07831 -0.00020 -0.00861 -0.00061 -0.00922 -1.08753 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 1.04085 -0.00011 0.00003 -0.00052 -0.00049 1.04036 D40 -2.10074 -0.00011 0.00003 -0.00052 -0.00049 -2.10123 D41 -1.04085 0.00011 -0.00003 0.00052 0.00049 -1.04036 D42 2.10074 0.00011 -0.00003 0.00052 0.00049 2.10123 Item Value Threshold Converged? Maximum Force 0.000710 0.002500 YES RMS Force 0.000137 0.001667 YES Maximum Displacement 0.013918 0.010000 NO RMS Displacement 0.004043 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.494057 0.000000 3 C 2.484869 1.542094 0.000000 4 C 3.952891 2.667020 1.589757 0.000000 5 O 4.806308 3.708717 2.321686 1.233799 0.000000 6 O 4.340485 2.868212 2.434663 1.256962 2.283514 7 C 2.453823 1.505859 2.483061 3.092621 4.197958 8 C 2.453823 1.505859 2.483061 3.092621 4.197958 9 H 1.091599 2.118230 2.701047 4.203651 4.908822 10 H 1.091599 2.118230 2.701047 4.203651 4.908822 11 H 1.093397 2.124723 3.439327 4.777275 5.742740 12 H 2.650523 2.121403 1.093008 2.209982 2.616599 13 H 2.650523 2.121403 1.093008 2.209982 2.616599 14 H 2.654736 2.118949 2.707075 3.434410 4.341869 15 H 2.690313 2.125617 3.432806 4.083107 5.235812 16 H 3.373309 2.091114 2.628006 2.615243 3.755605 17 H 2.690313 2.125617 3.432806 4.083107 5.235812 18 H 2.654736 2.118949 2.707075 3.434410 4.341869 19 H 3.373309 2.091114 2.628006 2.615243 3.755605 6 7 8 9 10 6 O 0.000000 7 C 2.913288 0.000000 8 C 2.913288 2.455638 0.000000 9 H 4.739969 3.400475 2.680092 0.000000 10 H 4.739969 2.680092 3.400475 1.783788 0.000000 11 H 4.939574 2.685960 2.685960 1.788573 1.788573 12 H 3.141507 3.401934 2.685007 2.401475 2.989487 13 H 3.141507 2.685007 3.401934 2.989487 2.401475 14 H 3.513278 1.092126 3.397080 3.652886 2.413953 15 H 3.731263 1.092558 2.666419 3.683456 3.044726 16 H 2.095964 1.091897 2.655233 4.189617 3.646587 17 H 3.731263 2.666419 1.092558 3.044726 3.683456 18 H 3.513278 3.397080 1.092126 2.413953 3.652886 19 H 2.095964 2.655233 1.091897 3.646587 4.189617 11 12 13 14 15 11 H 0.000000 12 H 3.653260 0.000000 13 H 3.653260 1.777091 0.000000 14 H 3.000139 3.670799 2.446748 0.000000 15 H 2.458168 4.223354 3.681761 1.790649 0.000000 16 H 3.677468 3.620071 2.977514 1.799744 1.816078 17 H 2.458168 3.681761 4.223354 3.654877 2.409192 18 H 3.000139 2.446748 3.670799 4.213736 3.654877 19 H 3.677468 2.977514 3.620071 3.645698 3.007551 16 17 18 19 16 H 0.000000 17 H 3.007551 0.000000 18 H 3.645698 1.790649 0.000000 19 H 2.385541 1.816078 1.799744 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654370 -2.295415 0.000000 2 7 0 0.085125 -0.997204 0.000000 3 6 0 -0.916135 0.175628 0.000000 4 6 0 -0.301290 1.641675 0.000000 5 8 0 -1.207501 2.478958 0.000000 6 8 0 0.952063 1.736852 0.000000 7 6 0 0.952063 -0.905062 1.227819 8 6 0 0.952063 -0.905062 -1.227819 9 1 0 -1.281579 -2.347591 -0.891894 10 1 0 -1.281579 -2.347591 0.891894 11 1 0 0.061598 -3.121797 0.000000 12 1 0 -1.538065 0.040145 -0.888545 13 1 0 -1.538065 0.040145 0.888545 14 1 0 0.311051 -1.000544 2.106868 15 1 0 1.681005 -1.718566 1.204596 16 1 0 1.423610 0.079140 1.192770 17 1 0 1.681005 -1.718566 -1.204596 18 1 0 0.311051 -1.000544 -2.106868 19 1 0 1.423610 0.079140 -1.192770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5361903 1.3926154 1.2711235 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.0515448446 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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') SCF Done: E(RB+HF-LYP) = -402.313123514 A.U. after 8 cycles Convg = 0.9887D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000133941 RMS 0.000035597 Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.76D-01 RLast= 3.52D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00567 0.01336 Eigenvalues --- 0.01336 0.03958 0.04682 0.04744 0.05351 Eigenvalues --- 0.05744 0.05799 0.05814 0.05949 0.06156 Eigenvalues --- 0.06180 0.06577 0.09367 0.13259 0.14279 Eigenvalues --- 0.14402 0.15221 0.15873 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16127 0.16416 Eigenvalues --- 0.16925 0.24810 0.27270 0.30705 0.31437 Eigenvalues --- 0.31448 0.33808 0.34133 0.34147 0.34238 Eigenvalues --- 0.34321 0.34363 0.34382 0.34407 0.34410 Eigenvalues --- 0.34496 0.34754 0.36489 0.61323 0.87470 Eigenvalues --- 0.965641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.00730 -0.01379 0.03256 -0.01334 -0.00758 DIIS coeff's: -0.00681 0.00371 -0.00205 Cosine: 0.873 > 0.500 Length: 1.078 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00017078 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82336 0.00013 -0.00008 0.00045 0.00036 2.82372 R2 2.06282 -0.00003 0.00000 -0.00007 -0.00007 2.06276 R3 2.06282 -0.00003 0.00000 -0.00007 -0.00007 2.06276 R4 2.06622 0.00000 0.00002 0.00000 0.00002 2.06624 R5 2.91414 -0.00010 0.00011 -0.00055 -0.00045 2.91369 R6 2.84566 0.00007 0.00001 0.00008 0.00009 2.84575 R7 2.84566 0.00007 0.00001 0.00008 0.00009 2.84575 R8 3.00421 0.00010 0.00038 0.00024 0.00063 3.00483 R9 2.06549 0.00001 -0.00001 0.00002 0.00001 2.06549 R10 2.06549 0.00001 -0.00001 0.00002 0.00001 2.06549 R11 2.33154 0.00009 0.00004 0.00000 0.00004 2.33158 R12 2.37531 0.00007 0.00000 -0.00005 -0.00005 2.37527 R13 2.06382 -0.00001 0.00000 -0.00003 -0.00003 2.06379 R14 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R15 2.06339 0.00001 -0.00001 0.00000 -0.00000 2.06338 R16 2.06464 -0.00000 0.00000 -0.00000 0.00000 2.06464 R17 2.06382 -0.00001 0.00000 -0.00003 -0.00003 2.06379 R18 2.06339 0.00001 -0.00001 0.00000 -0.00000 2.06338 A1 1.90278 -0.00005 0.00005 -0.00034 -0.00029 1.90249 A2 1.90278 -0.00005 0.00005 -0.00034 -0.00029 1.90249 A3 1.90987 0.00001 0.00009 0.00004 0.00013 1.91000 A4 1.91256 0.00004 -0.00004 0.00018 0.00013 1.91270 A5 1.91784 0.00002 -0.00007 0.00023 0.00016 1.91799 A6 1.91784 0.00002 -0.00007 0.00023 0.00016 1.91799 A7 1.91716 0.00000 0.00005 0.00012 0.00017 1.91733 A8 1.91571 -0.00001 -0.00009 -0.00010 -0.00019 1.91553 A9 1.91571 -0.00001 -0.00009 -0.00010 -0.00019 1.91553 A10 1.90420 0.00001 0.00004 0.00011 0.00015 1.90435 A11 1.90420 0.00001 0.00004 0.00011 0.00015 1.90435 A12 1.90671 -0.00000 0.00004 -0.00013 -0.00009 1.90662 A13 2.03784 0.00005 -0.00000 0.00007 0.00007 2.03791 A14 1.84957 0.00003 0.00007 0.00035 0.00042 1.84999 A15 1.84957 0.00003 0.00007 0.00035 0.00042 1.84999 A16 1.91174 -0.00005 -0.00008 -0.00029 -0.00038 1.91136 A17 1.91174 -0.00005 -0.00008 -0.00029 -0.00038 1.91136 A18 1.89835 -0.00001 0.00006 -0.00017 -0.00011 1.89824 A19 1.91957 -0.00003 -0.00019 0.00015 -0.00005 1.91953 A20 2.04370 -0.00010 -0.00020 -0.00017 -0.00037 2.04333 A21 2.31992 0.00013 0.00039 0.00002 0.00041 2.32033 A22 1.88917 -0.00003 0.00003 -0.00021 -0.00017 1.88900 A23 1.89781 0.00003 0.00007 0.00013 0.00019 1.89800 A24 1.85210 0.00001 0.00011 -0.00006 0.00005 1.85215 A25 1.92155 -0.00000 -0.00006 0.00008 0.00002 1.92157 A26 1.93705 0.00000 -0.00003 -0.00002 -0.00004 1.93700 A27 1.96312 -0.00001 -0.00010 0.00006 -0.00004 1.96308 A28 1.89781 0.00003 0.00007 0.00013 0.00019 1.89800 A29 1.88917 -0.00003 0.00003 -0.00021 -0.00017 1.88900 A30 1.85210 0.00001 0.00011 -0.00006 0.00005 1.85215 A31 1.92155 -0.00000 -0.00006 0.00008 0.00002 1.92157 A32 1.96312 -0.00001 -0.00010 0.00006 -0.00004 1.96308 A33 1.93705 0.00000 -0.00003 -0.00002 -0.00004 1.93700 D1 1.04365 -0.00001 0.00000 -0.00009 -0.00009 1.04355 D2 3.13731 0.00000 0.00003 0.00005 0.00008 3.13739 D3 -1.05002 -0.00001 -0.00003 -0.00024 -0.00026 -1.05029 D4 -1.04365 0.00001 -0.00000 0.00009 0.00009 -1.04355 D5 1.05002 0.00001 0.00003 0.00024 0.00026 1.05029 D6 -3.13731 -0.00000 -0.00003 -0.00005 -0.00008 -3.13739 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04793 0.00001 0.00003 0.00014 0.00017 -1.04775 D9 1.04793 -0.00001 -0.00003 -0.00014 -0.00017 1.04775 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00765 -0.00001 -0.00007 -0.00006 -0.00012 -1.00778 D12 1.00765 0.00001 0.00007 0.00006 0.00012 1.00778 D13 1.04094 0.00001 0.00005 -0.00002 0.00003 1.04097 D14 -3.10831 -0.00000 -0.00001 -0.00008 -0.00009 -3.10840 D15 -1.09301 0.00001 0.00012 0.00004 0.00016 -1.09285 D16 -1.04094 -0.00001 -0.00005 0.00002 -0.00003 -1.04097 D17 1.09301 -0.00001 -0.00012 -0.00004 -0.00016 1.09285 D18 3.10831 0.00000 0.00001 0.00008 0.00009 3.10840 D19 -1.01404 -0.00001 -0.00008 -0.00032 -0.00040 -1.01444 D20 1.07324 -0.00001 -0.00010 -0.00027 -0.00037 1.07287 D21 -3.09433 -0.00001 -0.00012 -0.00016 -0.00028 -3.09461 D22 1.08750 -0.00001 -0.00005 -0.00016 -0.00021 1.08729 D23 -3.10840 -0.00001 -0.00007 -0.00012 -0.00019 -3.10858 D24 -0.99278 -0.00000 -0.00009 -0.00001 -0.00010 -0.99288 D25 -3.11537 0.00001 0.00005 -0.00005 0.00000 -3.11536 D26 -1.02808 0.00001 0.00004 -0.00001 0.00003 -1.02805 D27 1.08753 0.00002 0.00001 0.00010 0.00012 1.08765 D28 -1.07324 0.00001 0.00010 0.00027 0.00037 -1.07287 D29 1.01404 0.00001 0.00008 0.00032 0.00040 1.01444 D30 3.09433 0.00001 0.00012 0.00016 0.00028 3.09461 D31 3.10840 0.00001 0.00007 0.00012 0.00019 3.10858 D32 -1.08750 0.00001 0.00005 0.00016 0.00021 -1.08729 D33 0.99278 0.00000 0.00009 0.00001 0.00010 0.99288 D34 1.02808 -0.00001 -0.00004 0.00001 -0.00003 1.02805 D35 3.11537 -0.00001 -0.00005 0.00005 -0.00000 3.11536 D36 -1.08753 -0.00002 -0.00001 -0.00010 -0.00012 -1.08765 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 1.04036 -0.00003 -0.00002 -0.00028 -0.00030 1.04006 D40 -2.10123 -0.00003 -0.00002 -0.00028 -0.00030 -2.10153 D41 -1.04036 0.00003 0.00002 0.00028 0.00030 -1.04006 D42 2.10123 0.00003 0.00002 0.00028 0.00030 2.10153 Item Value Threshold Converged? Maximum Force 0.000134 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.000585 0.010000 YES RMS Displacement 0.000171 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4941 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5421 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.5059 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.5059 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5898 -DE/DX = 0.0001 ! ! R9 R(3,12) 1.093 -DE/DX = 0.0 ! ! R10 R(3,13) 1.093 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2338 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.257 -DE/DX = 0.0001 ! ! R13 R(7,14) 1.0921 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0926 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0919 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0926 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0921 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.0215 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.0215 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.4277 -DE/DX = 0.0 ! ! A4 A(9,1,10) 109.5817 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.8839 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.8839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8453 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.7624 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.7624 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.1028 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.1028 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.2462 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7596 -DE/DX = 0.0001 ! ! A14 A(2,3,12) 105.9725 -DE/DX = 0.0 ! ! A15 A(2,3,13) 105.9725 -DE/DX = 0.0 ! ! A16 A(4,3,12) 109.5345 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.5345 -DE/DX = 0.0 ! ! A18 A(12,3,13) 108.7676 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9834 -DE/DX = 0.0 ! ! A20 A(3,4,6) 117.0952 -DE/DX = -0.0001 ! ! A21 A(5,4,6) 132.9214 -DE/DX = 0.0001 ! ! A22 A(2,7,14) 108.2416 -DE/DX = 0.0 ! ! A23 A(2,7,15) 108.7364 -DE/DX = 0.0 ! ! A24 A(2,7,16) 106.1175 -DE/DX = 0.0 ! ! A25 A(14,7,15) 110.097 -DE/DX = 0.0 ! ! A26 A(14,7,16) 110.9846 -DE/DX = 0.0 ! ! A27 A(15,7,16) 112.4783 -DE/DX = 0.0 ! ! A28 A(2,8,17) 108.7364 -DE/DX = 0.0 ! ! A29 A(2,8,18) 108.2416 -DE/DX = 0.0 ! ! A30 A(2,8,19) 106.1175 -DE/DX = 0.0 ! ! A31 A(17,8,18) 110.097 -DE/DX = 0.0 ! ! A32 A(17,8,19) 112.4783 -DE/DX = 0.0 ! ! A33 A(18,8,19) 110.9846 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 59.7965 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) 179.7548 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) -60.1618 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.7965 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.1618 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -179.7548 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -60.0417 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) 60.0417 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -57.7342 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 57.7342 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 59.6412 -DE/DX = 0.0 ! ! D14 D(7,2,3,12) -178.093 -DE/DX = 0.0 ! ! D15 D(7,2,3,13) -62.6246 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -59.6412 -DE/DX = 0.0 ! ! D17 D(8,2,3,12) 62.6246 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) 178.093 -DE/DX = 0.0 ! ! D19 D(1,2,7,14) -58.1004 -DE/DX = 0.0 ! ! D20 D(1,2,7,15) 61.4923 -DE/DX = 0.0 ! ! D21 D(1,2,7,16) -177.292 -DE/DX = 0.0 ! ! D22 D(3,2,7,14) 62.3093 -DE/DX = 0.0 ! ! D23 D(3,2,7,15) -178.0979 -DE/DX = 0.0 ! ! D24 D(3,2,7,16) -56.8823 -DE/DX = 0.0 ! ! D25 D(8,2,7,14) -178.4974 -DE/DX = 0.0 ! ! D26 D(8,2,7,15) -58.9047 -DE/DX = 0.0 ! ! D27 D(8,2,7,16) 62.311 -DE/DX = 0.0 ! ! D28 D(1,2,8,17) -61.4923 -DE/DX = 0.0 ! ! D29 D(1,2,8,18) 58.1004 -DE/DX = 0.0 ! ! D30 D(1,2,8,19) 177.292 -DE/DX = 0.0 ! ! D31 D(3,2,8,17) 178.0979 -DE/DX = 0.0 ! ! D32 D(3,2,8,18) -62.3093 -DE/DX = 0.0 ! ! D33 D(3,2,8,19) 56.8823 -DE/DX = 0.0 ! ! D34 D(7,2,8,17) 58.9047 -DE/DX = 0.0 ! ! D35 D(7,2,8,18) 178.4974 -DE/DX = 0.0 ! ! D36 D(7,2,8,19) -62.311 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D39 D(12,3,4,5) 59.6082 -DE/DX = 0.0 ! ! D40 D(12,3,4,6) -120.3918 -DE/DX = 0.0 ! ! D41 D(13,3,4,5) -59.6082 -DE/DX = 0.0 ! ! D42 D(13,3,4,6) 120.3918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.494057 0.000000 3 C 2.484869 1.542094 0.000000 4 C 3.952891 2.667020 1.589757 0.000000 5 O 4.806308 3.708717 2.321686 1.233799 0.000000 6 O 4.340485 2.868212 2.434663 1.256962 2.283514 7 C 2.453823 1.505859 2.483061 3.092621 4.197958 8 C 2.453823 1.505859 2.483061 3.092621 4.197958 9 H 1.091599 2.118230 2.701047 4.203651 4.908822 10 H 1.091599 2.118230 2.701047 4.203651 4.908822 11 H 1.093397 2.124723 3.439327 4.777275 5.742740 12 H 2.650523 2.121403 1.093008 2.209982 2.616599 13 H 2.650523 2.121403 1.093008 2.209982 2.616599 14 H 2.654736 2.118949 2.707075 3.434410 4.341869 15 H 2.690313 2.125617 3.432806 4.083107 5.235812 16 H 3.373309 2.091114 2.628006 2.615243 3.755605 17 H 2.690313 2.125617 3.432806 4.083107 5.235812 18 H 2.654736 2.118949 2.707075 3.434410 4.341869 19 H 3.373309 2.091114 2.628006 2.615243 3.755605 6 7 8 9 10 6 O 0.000000 7 C 2.913288 0.000000 8 C 2.913288 2.455638 0.000000 9 H 4.739969 3.400475 2.680092 0.000000 10 H 4.739969 2.680092 3.400475 1.783788 0.000000 11 H 4.939574 2.685960 2.685960 1.788573 1.788573 12 H 3.141507 3.401934 2.685007 2.401475 2.989487 13 H 3.141507 2.685007 3.401934 2.989487 2.401475 14 H 3.513278 1.092126 3.397080 3.652886 2.413953 15 H 3.731263 1.092558 2.666419 3.683456 3.044726 16 H 2.095964 1.091897 2.655233 4.189617 3.646587 17 H 3.731263 2.666419 1.092558 3.044726 3.683456 18 H 3.513278 3.397080 1.092126 2.413953 3.652886 19 H 2.095964 2.655233 1.091897 3.646587 4.189617 11 12 13 14 15 11 H 0.000000 12 H 3.653260 0.000000 13 H 3.653260 1.777091 0.000000 14 H 3.000139 3.670799 2.446748 0.000000 15 H 2.458168 4.223354 3.681761 1.790649 0.000000 16 H 3.677468 3.620071 2.977514 1.799744 1.816078 17 H 2.458168 3.681761 4.223354 3.654877 2.409192 18 H 3.000139 2.446748 3.670799 4.213736 3.654877 19 H 3.677468 2.977514 3.620071 3.645698 3.007551 16 17 18 19 16 H 0.000000 17 H 3.007551 0.000000 18 H 3.645698 1.790649 0.000000 19 H 2.385541 1.816078 1.799744 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654370 -2.295415 0.000000 2 7 0 0.085125 -0.997204 0.000000 3 6 0 -0.916135 0.175628 0.000000 4 6 0 -0.301290 1.641675 0.000000 5 8 0 -1.207501 2.478958 0.000000 6 8 0 0.952063 1.736852 0.000000 7 6 0 0.952063 -0.905062 1.227819 8 6 0 0.952063 -0.905062 -1.227819 9 1 0 -1.281579 -2.347591 -0.891894 10 1 0 -1.281579 -2.347591 0.891894 11 1 0 0.061598 -3.121797 0.000000 12 1 0 -1.538065 0.040145 -0.888545 13 1 0 -1.538065 0.040145 0.888545 14 1 0 0.311051 -1.000544 2.106868 15 1 0 1.681005 -1.718566 1.204596 16 1 0 1.423610 0.079140 1.192770 17 1 0 1.681005 -1.718566 -1.204596 18 1 0 0.311051 -1.000544 -2.106868 19 1 0 1.423610 0.079140 -1.192770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5361903 1.3926154 1.2711235 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.05570 -19.04771 -14.48045 -10.27466 -10.24991 Alpha occ. eigenvalues -- -10.24990 -10.24458 -10.23066 -1.03313 -0.98503 Alpha occ. eigenvalues -- -0.90646 -0.77631 -0.76525 -0.74851 -0.64749 Alpha occ. eigenvalues -- -0.54457 -0.54155 -0.53828 -0.47732 -0.47186 Alpha occ. eigenvalues -- -0.45707 -0.42988 -0.42568 -0.42496 -0.41967 Alpha occ. eigenvalues -- -0.41760 -0.38258 -0.35488 -0.33414 -0.20849 Alpha occ. eigenvalues -- -0.20259 -0.19494 Alpha virt. eigenvalues -- 0.02501 0.07182 0.07559 0.08333 0.09662 Alpha virt. eigenvalues -- 0.09851 0.11985 0.13112 0.13871 0.14422 Alpha virt. eigenvalues -- 0.14869 0.15682 0.16505 0.18194 0.20173 Alpha virt. eigenvalues -- 0.21335 0.25592 0.37144 0.43951 0.44562 Alpha virt. eigenvalues -- 0.45904 0.47133 0.48194 0.51925 0.54432 Alpha virt. eigenvalues -- 0.59561 0.60180 0.62389 0.67617 0.68217 Alpha virt. eigenvalues -- 0.72530 0.73445 0.74162 0.78085 0.79146 Alpha virt. eigenvalues -- 0.80090 0.83154 0.84592 0.85633 0.86637 Alpha virt. eigenvalues -- 0.88090 0.88639 0.89773 0.91048 0.92297 Alpha virt. eigenvalues -- 0.93082 0.93787 0.95219 0.95489 0.98814 Alpha virt. eigenvalues -- 1.01526 1.08806 1.10233 1.16453 1.19783 Alpha virt. eigenvalues -- 1.26448 1.30627 1.32121 1.43357 1.44059 Alpha virt. eigenvalues -- 1.48066 1.52851 1.61152 1.65021 1.67702 Alpha virt. eigenvalues -- 1.68578 1.69404 1.80354 1.80429 1.83510 Alpha virt. eigenvalues -- 1.85325 1.85495 1.89244 1.91538 1.92434 Alpha virt. eigenvalues -- 1.96958 1.97580 2.02749 2.05048 2.06177 Alpha virt. eigenvalues -- 2.07976 2.12291 2.12675 2.17589 2.18702 Alpha virt. eigenvalues -- 2.19386 2.19751 2.20159 2.21115 2.24338 Alpha virt. eigenvalues -- 2.42212 2.47792 2.50943 2.57527 2.63762 Alpha virt. eigenvalues -- 2.66466 2.68634 2.80979 2.90794 2.97998 Alpha virt. eigenvalues -- 3.02824 3.18538 3.89624 4.07974 4.22281 Alpha virt. eigenvalues -- 4.25760 4.28138 4.32026 4.41618 4.51162 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.303439 2 N -0.338565 3 C -0.275950 4 C 0.592697 5 O -0.547058 6 O -0.584384 7 C -0.336563 8 C -0.336563 9 H 0.192351 10 H 0.192351 11 H 0.181681 12 H 0.175308 13 H 0.175308 14 H 0.177241 15 H 0.165737 16 H 0.263435 17 H 0.165737 18 H 0.177241 19 H 0.263435 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.262943 2 N -0.338565 3 C 0.074666 4 C 0.592697 5 O -0.547058 6 O -0.584384 7 C 0.269850 8 C 0.269850 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1039.3228 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4621 Y= -10.8441 Z= 0.0000 Tot= 10.8540 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11N1O2\MILO\10-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\betaine_3985\\0,1\C,1.2294942965,-2 .0458435452,0.\N,0.78646051,-0.6189842697,0.\C,-0.7540511076,-0.549140 0204,0.\C,-1.4048096413,0.9013227232,0.\O,-2.6353262636,0.8113850002,0 .\O,-0.6181996898,1.8817299891,0.\C,1.311340086,0.0771286253,1.2278192 269\C,1.311340086,0.0771286253,-1.2278192269\H,0.839176056,-2.53956899 67,-0.8918939831\H,0.839176056,-2.5395689967,0.8918939831\H,2.32210079 99,-2.08740454,0.\H,-1.0799200029,-1.0959142941,-0.8885455\H,-1.079920 0029,-1.0959142941,0.8885455\H,0.9432224555,-0.4562589224,2.106867863\ H,2.40340337,0.0538395345,1.2045961321\H,0.9146185912,1.0938007111,1.1 927703476\H,2.40340337,0.0538395345,-1.2045961321\H,0.9432224555,-0.45 62589224,-2.106867863\H,0.9146185912,1.0938007111,-1.1927703476\\Versi on=IA64L-G03RevC.02\State=1-A'\HF=-402.3131235\RMSD=9.887e-09\RMSF=8.0 81e-05\Dipole=3.2401898,-2.7814557,0.\PG=CS [SG(C3H1N1O2),X(C2H10)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 3 minutes 58.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:43:51 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7260.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7737. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------ betaine_3985 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.2294942965,-2.0458435452,0. N,0,0.78646051,-0.6189842697,0. C,0,-0.7540511076,-0.5491400204,0. C,0,-1.4048096413,0.9013227232,0. O,0,-2.6353262636,0.8113850002,0. O,0,-0.6181996898,1.8817299891,0. C,0,1.311340086,0.0771286253,1.2278192269 C,0,1.311340086,0.0771286253,-1.2278192269 H,0,0.839176056,-2.5395689967,-0.8918939831 H,0,0.839176056,-2.5395689967,0.8918939831 H,0,2.3221007999,-2.08740454,0. H,0,-1.0799200029,-1.0959142941,-0.8885455 H,0,-1.0799200029,-1.0959142941,0.8885455 H,0,0.9432224555,-0.4562589224,2.106867863 H,0,2.40340337,0.0538395345,1.2045961321 H,0,0.9146185912,1.0938007111,1.1927703476 H,0,2.40340337,0.0538395345,-1.2045961321 H,0,0.9432224555,-0.4562589224,-2.106867863 H,0,0.9146185912,1.0938007111,-1.1927703476 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.494057 0.000000 3 C 2.484869 1.542094 0.000000 4 C 3.952891 2.667020 1.589757 0.000000 5 O 4.806308 3.708717 2.321686 1.233799 0.000000 6 O 4.340485 2.868212 2.434663 1.256962 2.283514 7 C 2.453823 1.505859 2.483061 3.092621 4.197958 8 C 2.453823 1.505859 2.483061 3.092621 4.197958 9 H 1.091599 2.118230 2.701047 4.203651 4.908822 10 H 1.091599 2.118230 2.701047 4.203651 4.908822 11 H 1.093397 2.124723 3.439327 4.777275 5.742740 12 H 2.650523 2.121403 1.093008 2.209982 2.616599 13 H 2.650523 2.121403 1.093008 2.209982 2.616599 14 H 2.654736 2.118949 2.707075 3.434410 4.341869 15 H 2.690313 2.125617 3.432806 4.083107 5.235812 16 H 3.373309 2.091114 2.628006 2.615243 3.755605 17 H 2.690313 2.125617 3.432806 4.083107 5.235812 18 H 2.654736 2.118949 2.707075 3.434410 4.341869 19 H 3.373309 2.091114 2.628006 2.615243 3.755605 6 7 8 9 10 6 O 0.000000 7 C 2.913288 0.000000 8 C 2.913288 2.455638 0.000000 9 H 4.739969 3.400475 2.680092 0.000000 10 H 4.739969 2.680092 3.400475 1.783788 0.000000 11 H 4.939574 2.685960 2.685960 1.788573 1.788573 12 H 3.141507 3.401934 2.685007 2.401475 2.989487 13 H 3.141507 2.685007 3.401934 2.989487 2.401475 14 H 3.513278 1.092126 3.397080 3.652886 2.413953 15 H 3.731263 1.092558 2.666419 3.683456 3.044726 16 H 2.095964 1.091897 2.655233 4.189617 3.646587 17 H 3.731263 2.666419 1.092558 3.044726 3.683456 18 H 3.513278 3.397080 1.092126 2.413953 3.652886 19 H 2.095964 2.655233 1.091897 3.646587 4.189617 11 12 13 14 15 11 H 0.000000 12 H 3.653260 0.000000 13 H 3.653260 1.777091 0.000000 14 H 3.000139 3.670799 2.446748 0.000000 15 H 2.458168 4.223354 3.681761 1.790649 0.000000 16 H 3.677468 3.620071 2.977514 1.799744 1.816078 17 H 2.458168 3.681761 4.223354 3.654877 2.409192 18 H 3.000139 2.446748 3.670799 4.213736 3.654877 19 H 3.677468 2.977514 3.620071 3.645698 3.007551 16 17 18 19 16 H 0.000000 17 H 3.007551 0.000000 18 H 3.645698 1.790649 0.000000 19 H 2.385541 1.816078 1.799744 0.000000 Framework group CS[SG(C3HNO2),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654370 -2.295415 0.000000 2 7 0 0.085125 -0.997204 0.000000 3 6 0 -0.916135 0.175628 0.000000 4 6 0 -0.301290 1.641675 0.000000 5 8 0 -1.207501 2.478958 0.000000 6 8 0 0.952063 1.736852 0.000000 7 6 0 0.952063 -0.905062 1.227819 8 6 0 0.952063 -0.905062 -1.227819 9 1 0 -1.281579 -2.347591 -0.891894 10 1 0 -1.281579 -2.347591 0.891894 11 1 0 0.061598 -3.121797 0.000000 12 1 0 -1.538065 0.040145 -0.888545 13 1 0 -1.538065 0.040145 0.888545 14 1 0 0.311051 -1.000544 2.106868 15 1 0 1.681005 -1.718566 1.204596 16 1 0 1.423610 0.079140 1.192770 17 1 0 1.681005 -1.718566 -1.204596 18 1 0 0.311051 -1.000544 -2.106868 19 1 0 1.423610 0.079140 -1.192770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5361903 1.3926154 1.2711235 127 basis functions, 186 primitive gaussians, 127 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.0515448446 Hartrees. NAtoms= 19 NActive= 19 NUniq= 13 SFac= 2.58D+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') 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") SCF Done: E(RPBE+HF-PBE) = -399.698016855 A.U. after 12 cycles Convg = 0.4054D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 127 NOA= 32 NOB= 32 NVA= 95 NVB= 95 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.9779 Anisotropy = 72.8732 XX= 149.4893 YX= 31.7442 ZX= 0.0000 XY= 31.9239 YY= 186.1582 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 132.2864 Eigenvalues: 131.0874 132.2864 204.5600 2 N Isotropic = 226.8867 Anisotropy = 5.9531 XX= 228.2507 YX= -2.3038 ZX= -0.0000 XY= -2.1202 YY= 228.9768 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 223.4325 Eigenvalues: 223.4325 226.3722 230.8554 3 C Isotropic = 148.0404 Anisotropy = 65.8715 XX= 151.8667 YX= -22.1944 ZX= -0.0000 XY= -38.2362 YY= 169.1808 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 123.0738 Eigenvalues: 123.0738 129.0928 191.9548 4 C Isotropic = 66.3311 Anisotropy = 105.3517 XX= 110.3978 YX= -59.6565 ZX= -0.0000 XY= -60.4891 YY= -1.3420 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 89.9376 Eigenvalues: -27.5098 89.9376 136.5656 5 O Isotropic = -2.5941 Anisotropy = 393.7451 XX= -191.5225 YX= -93.6174 ZX= -0.0000 XY= 90.1456 YY= -76.1624 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 259.9026 Eigenvalues: -191.5486 -76.1363 259.9026 6 O Isotropic = 46.8944 Anisotropy = 319.1737 XX= -56.5962 YX= 145.6412 ZX= -0.0000 XY= 28.8698 YY= -62.3975 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 259.6769 Eigenvalues: -146.8006 27.8068 259.6769 7 C Isotropic = 160.4432 Anisotropy = 66.1511 XX= 160.3729 YX= -0.1062 ZX= 29.0943 XY= -1.6256 YY= 133.7069 ZY= 2.5169 XZ= 25.8027 YZ= 6.7590 ZZ= 187.2497 Eigenvalues: 132.5847 144.2009 204.5439 8 C Isotropic = 160.4432 Anisotropy = 66.1511 XX= 160.3729 YX= -0.1062 ZX= -29.0943 XY= -1.6256 YY= 133.7069 ZY= -2.5169 XZ= -25.8027 YZ= -6.7590 ZZ= 187.2497 Eigenvalues: 132.5847 144.2009 204.5439 9 H Isotropic = 29.2748 Anisotropy = 10.3537 XX= 30.0610 YX= 3.4690 ZX= 3.9328 XY= 4.5695 YY= 29.5272 ZY= 3.3771 XZ= 3.0564 YZ= 1.7934 ZZ= 28.2362 Eigenvalues: 25.3798 26.2673 36.1773 10 H Isotropic = 29.2748 Anisotropy = 10.3537 XX= 30.0610 YX= 3.4690 ZX= -3.9328 XY= 4.5695 YY= 29.5272 ZY= -3.3771 XZ= -3.0564 YZ= -1.7934 ZZ= 28.2362 Eigenvalues: 25.3798 26.2673 36.1773 11 H Isotropic = 29.2088 Anisotropy = 10.5135 XX= 26.3216 YX= 0.3794 ZX= 0.0000 XY= -1.7468 YY= 36.1706 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.1344 Eigenvalues: 25.1344 26.2743 36.2178 12 H Isotropic = 29.1372 Anisotropy = 8.4931 XX= 30.6532 YX= -3.6126 ZX= 3.9776 XY= -3.1678 YY= 29.2335 ZY= -1.2135 XZ= 3.2928 YZ= 0.4006 ZZ= 27.5249 Eigenvalues: 24.4943 28.1181 34.7992 13 H Isotropic = 29.1372 Anisotropy = 8.4931 XX= 30.6532 YX= -3.6126 ZX= -3.9776 XY= -3.1678 YY= 29.2335 ZY= 1.2135 XZ= -3.2928 YZ= -0.4006 ZZ= 27.5249 Eigenvalues: 24.4943 28.1181 34.7992 14 H Isotropic = 29.8736 Anisotropy = 10.6872 XX= 26.8537 YX= -0.0090 ZX= 0.9069 XY= -0.1803 YY= 25.7985 ZY= -0.4506 XZ= -1.0769 YZ= -0.6934 ZZ= 36.9686 Eigenvalues: 25.7604 26.8620 36.9984 15 H Isotropic = 29.9708 Anisotropy = 10.0781 XX= 32.2067 YX= -4.0409 ZX= 3.3799 XY= -3.1636 YY= 28.0206 ZY= -1.1353 XZ= 4.1975 YZ= -2.1474 ZZ= 29.6851 Eigenvalues: 25.8303 27.3926 36.6896 16 H Isotropic = 25.3107 Anisotropy = 8.8641 XX= 23.5028 YX= 4.3183 ZX= 3.3235 XY= 3.1333 YY= 29.1256 ZY= -1.1919 XZ= 5.2874 YZ= -0.4112 ZZ= 23.3038 Eigenvalues: 18.1376 26.5745 31.2201 17 H Isotropic = 29.9708 Anisotropy = 10.0781 XX= 32.2067 YX= -4.0409 ZX= -3.3799 XY= -3.1636 YY= 28.0206 ZY= 1.1353 XZ= -4.1975 YZ= 2.1474 ZZ= 29.6851 Eigenvalues: 25.8303 27.3926 36.6896 18 H Isotropic = 29.8736 Anisotropy = 10.6872 XX= 26.8537 YX= -0.0090 ZX= -0.9069 XY= -0.1803 YY= 25.7985 ZY= 0.4506 XZ= 1.0769 YZ= 0.6934 ZZ= 36.9686 Eigenvalues: 25.7604 26.8620 36.9984 19 H Isotropic = 25.3107 Anisotropy = 8.8641 XX= 23.5028 YX= 4.3183 ZX= -3.3235 XY= 3.1333 YY= 29.1256 ZY= 1.1919 XZ= -5.2874 YZ= 0.4112 ZZ= 23.3038 Eigenvalues: 18.1376 26.5745 31.2201 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.01849 -19.00829 -14.47678 -10.26528 -10.23951 Alpha occ. eigenvalues -- -10.23910 -10.22843 -10.22016 -1.07051 -1.02514 Alpha occ. eigenvalues -- -0.94463 -0.79801 -0.78652 -0.77211 -0.66362 Alpha occ. eigenvalues -- -0.56228 -0.55807 -0.55299 -0.48627 -0.48067 Alpha occ. eigenvalues -- -0.46430 -0.43781 -0.43360 -0.43025 -0.42618 Alpha occ. eigenvalues -- -0.42519 -0.38740 -0.35198 -0.34736 -0.20279 Alpha occ. eigenvalues -- -0.20220 -0.19408 Alpha virt. eigenvalues -- 0.04856 0.09489 0.10213 0.11341 0.11876 Alpha virt. eigenvalues -- 0.12843 0.15514 0.15872 0.17024 0.17536 Alpha virt. eigenvalues -- 0.18021 0.18521 0.19457 0.21886 0.23359 Alpha virt. eigenvalues -- 0.24513 0.28633 0.43356 0.55141 0.59893 Alpha virt. eigenvalues -- 0.60737 0.62453 0.63073 0.66604 0.71052 Alpha virt. eigenvalues -- 0.76260 0.76721 0.82010 0.84382 0.87711 Alpha virt. eigenvalues -- 0.87796 0.93195 0.94283 0.94701 0.98071 Alpha virt. eigenvalues -- 1.01567 1.03323 1.04971 1.05306 1.06997 Alpha virt. eigenvalues -- 1.07993 1.11757 1.12824 1.14755 1.15908 Alpha virt. eigenvalues -- 1.35701 1.36515 1.40515 1.42387 1.49213 Alpha virt. eigenvalues -- 1.60764 1.66441 1.70541 1.75046 1.76068 Alpha virt. eigenvalues -- 1.83288 1.88569 1.89542 1.91156 1.92056 Alpha virt. eigenvalues -- 1.94415 1.98267 1.98280 1.99194 2.00719 Alpha virt. eigenvalues -- 2.01425 2.08086 2.10039 2.11806 2.18646 Alpha virt. eigenvalues -- 2.24745 2.28500 2.31027 2.34202 2.34696 Alpha virt. eigenvalues -- 2.35971 2.36689 2.45086 2.50608 2.50912 Alpha virt. eigenvalues -- 2.54675 2.59372 2.66998 2.68471 2.73958 Alpha virt. eigenvalues -- 2.76029 2.78010 2.79039 2.82746 2.92065 Alpha virt. eigenvalues -- 2.98068 2.98446 3.16223 3.21914 3.50091 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.218825 2 N -0.652312 3 C -0.231125 4 C 0.648636 5 O -0.571503 6 O -0.595662 7 C -0.252179 8 C -0.252179 9 H 0.191998 10 H 0.191998 11 H 0.180760 12 H 0.191855 13 H 0.191855 14 H 0.175794 15 H 0.164911 16 H 0.247638 17 H 0.164911 18 H 0.175794 19 H 0.247638 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345930 2 N -0.652312 3 C 0.152584 4 C 0.648636 5 O -0.571503 6 O -0.595662 7 C 0.336163 8 C 0.336163 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1038.7190 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2863 Y= -10.7488 Z= 0.0000 Tot= 10.7526 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11N1O2\MILO\10-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\betaine_3985\\0,1\C, 0,1.2294942965,-2.0458435452,0.\N,0,0.78646051,-0.6189842697,0.\C,0,-0 .7540511076,-0.5491400204,0.\C,0,-1.4048096413,0.9013227232,0.\O,0,-2. 6353262636,0.8113850002,0.\O,0,-0.6181996898,1.8817299891,0.\C,0,1.311 340086,0.0771286253,1.2278192269\C,0,1.311340086,0.0771286253,-1.22781 92269\H,0,0.839176056,-2.5395689967,-0.8918939831\H,0,0.839176056,-2.5 395689967,0.8918939831\H,0,2.3221007999,-2.08740454,0.\H,0,-1.07992000 29,-1.0959142941,-0.8885455\H,0,-1.0799200029,-1.0959142941,0.8885455\ H,0,0.9432224555,-0.4562589224,2.106867863\H,0,2.40340337,0.0538395345 ,1.2045961321\H,0,0.9146185912,1.0938007111,1.1927703476\H,0,2.4034033 7,0.0538395345,-1.2045961321\H,0,0.9432224555,-0.4562589224,-2.1068678 63\H,0,0.9146185912,1.0938007111,-1.1927703476\\Version=IA64L-G03RevC. 02\State=1-A'\HF=-399.6980169\RMSD=4.054e-09\Dipole=3.1655473,-2.80633 17,0.\PG=CS [SG(C3H1N1O2),X(C2H10)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:44:26 2007.