Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7807.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 7808. 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_aldehyde_3855 --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O 3.1359 1.2596 0. C 1.9175 1.1571 0. C 1.2546 -0.1361 0. N -0.2631 -0.1828 0. C -0.7264 -1.6212 0. C -0.8156 0.4788 1.2389 C -0.8156 0.4788 -1.2389 H 1.4002 2.0013 0. H 1.6453 -0.6729 -0.8716 H 1.6453 -0.6729 0.8716 H -0.3753 -2.1744 -0.8757 H -0.3753 -2.1744 0.8757 H -1.8178 -1.7084 0. H -0.4495 0.0038 2.1543 H -1.9076 0.4451 1.2815 H -0.5478 1.5348 1.3132 H -1.9076 0.4451 -1.2815 H -0.4495 0.0038 -2.1543 H -0.5478 1.5348 -1.3132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2227 estimate D2E/DX2 ! ! R2 R(2,3) 1.4532 estimate D2E/DX2 ! ! R3 R(2,8) 0.9901 estimate D2E/DX2 ! ! R4 R(3,4) 1.5184 estimate D2E/DX2 ! ! R5 R(3,9) 1.0957 estimate D2E/DX2 ! ! R6 R(3,10) 1.0957 estimate D2E/DX2 ! ! R7 R(4,5) 1.5112 estimate D2E/DX2 ! ! R8 R(4,6) 1.5093 estimate D2E/DX2 ! ! R9 R(4,7) 1.5093 estimate D2E/DX2 ! ! R10 R(5,11) 1.0937 estimate D2E/DX2 ! ! R11 R(5,12) 1.0937 estimate D2E/DX2 ! ! R12 R(5,13) 1.0949 estimate D2E/DX2 ! ! R13 R(6,14) 1.0944 estimate D2E/DX2 ! ! R14 R(6,15) 1.0934 estimate D2E/DX2 ! ! R15 R(6,16) 1.092 estimate D2E/DX2 ! ! R16 R(7,17) 1.0934 estimate D2E/DX2 ! ! R17 R(7,18) 1.0944 estimate D2E/DX2 ! ! R18 R(7,19) 1.092 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.9487 estimate D2E/DX2 ! ! A2 A(1,2,8) 116.6899 estimate D2E/DX2 ! ! A3 A(3,2,8) 121.3614 estimate D2E/DX2 ! ! A4 A(2,3,4) 118.9023 estimate D2E/DX2 ! ! A5 A(2,3,9) 105.8622 estimate D2E/DX2 ! ! A6 A(2,3,10) 105.8622 estimate D2E/DX2 ! ! A7 A(4,3,9) 109.9591 estimate D2E/DX2 ! ! A8 A(4,3,10) 109.9591 estimate D2E/DX2 ! ! A9 A(9,3,10) 105.4044 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.6159 estimate D2E/DX2 ! ! A11 A(3,4,6) 110.6354 estimate D2E/DX2 ! ! A12 A(3,4,7) 110.6354 estimate D2E/DX2 ! ! A13 A(5,4,6) 107.7594 estimate D2E/DX2 ! ! A14 A(5,4,7) 107.7594 estimate D2E/DX2 ! ! A15 A(6,4,7) 110.3439 estimate D2E/DX2 ! ! A16 A(4,5,11) 112.5217 estimate D2E/DX2 ! ! A17 A(4,5,12) 112.5217 estimate D2E/DX2 ! ! A18 A(4,5,13) 112.4215 estimate D2E/DX2 ! ! A19 A(11,5,12) 106.3913 estimate D2E/DX2 ! ! A20 A(11,5,13) 106.2435 estimate D2E/DX2 ! ! A21 A(12,5,13) 106.2435 estimate D2E/DX2 ! ! A22 A(4,6,14) 111.9565 estimate D2E/DX2 ! ! A23 A(4,6,15) 112.5876 estimate D2E/DX2 ! ! A24 A(4,6,16) 112.9547 estimate D2E/DX2 ! ! A25 A(14,6,15) 106.7474 estimate D2E/DX2 ! ! A26 A(14,6,16) 106.3075 estimate D2E/DX2 ! ! A27 A(15,6,16) 105.7893 estimate D2E/DX2 ! ! A28 A(4,7,17) 112.5876 estimate D2E/DX2 ! ! A29 A(4,7,18) 111.9565 estimate D2E/DX2 ! ! A30 A(4,7,19) 112.9547 estimate D2E/DX2 ! ! A31 A(17,7,18) 106.7474 estimate D2E/DX2 ! ! A32 A(17,7,19) 105.7893 estimate D2E/DX2 ! ! A33 A(18,7,19) 106.3075 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,3,9) -55.7904 estimate D2E/DX2 ! ! D3 D(1,2,3,10) 55.7904 estimate D2E/DX2 ! ! D4 D(8,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(8,2,3,9) 124.2096 estimate D2E/DX2 ! ! D6 D(8,2,3,10) -124.2096 estimate D2E/DX2 ! ! D7 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(2,3,4,6) -61.2999 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 61.2999 estimate D2E/DX2 ! ! D10 D(9,3,4,5) 57.8148 estimate D2E/DX2 ! ! D11 D(9,3,4,6) 176.5148 estimate D2E/DX2 ! ! D12 D(9,3,4,7) -60.8853 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -57.8148 estimate D2E/DX2 ! ! D14 D(10,3,4,6) 60.8853 estimate D2E/DX2 ! ! D15 D(10,3,4,7) -176.5148 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -60.088 estimate D2E/DX2 ! ! D17 D(3,4,5,12) 60.088 estimate D2E/DX2 ! ! D18 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D19 D(6,4,5,11) 179.4477 estimate D2E/DX2 ! ! D20 D(6,4,5,12) -60.3763 estimate D2E/DX2 ! ! D21 D(6,4,5,13) 59.5357 estimate D2E/DX2 ! ! D22 D(7,4,5,11) 60.3763 estimate D2E/DX2 ! ! D23 D(7,4,5,12) -179.4477 estimate D2E/DX2 ! ! D24 D(7,4,5,13) -59.5357 estimate D2E/DX2 ! ! D25 D(3,4,6,14) -58.5551 estimate D2E/DX2 ! ! D26 D(3,4,6,15) -178.8339 estimate D2E/DX2 ! ! D27 D(3,4,6,16) 61.4142 estimate D2E/DX2 ! ! D28 D(5,4,6,14) 61.2658 estimate D2E/DX2 ! ! D29 D(5,4,6,15) -59.013 estimate D2E/DX2 ! ! D30 D(5,4,6,16) -178.7649 estimate D2E/DX2 ! ! D31 D(7,4,6,14) 178.6753 estimate D2E/DX2 ! ! D32 D(7,4,6,15) 58.3965 estimate D2E/DX2 ! ! D33 D(7,4,6,16) -61.3555 estimate D2E/DX2 ! ! D34 D(3,4,7,17) 178.8339 estimate D2E/DX2 ! ! D35 D(3,4,7,18) 58.5551 estimate D2E/DX2 ! ! D36 D(3,4,7,19) -61.4142 estimate D2E/DX2 ! ! D37 D(5,4,7,17) 59.013 estimate D2E/DX2 ! ! D38 D(5,4,7,18) -61.2658 estimate D2E/DX2 ! ! D39 D(5,4,7,19) 178.7649 estimate D2E/DX2 ! ! D40 D(6,4,7,17) -58.3965 estimate D2E/DX2 ! ! D41 D(6,4,7,18) -178.6753 estimate D2E/DX2 ! ! D42 D(6,4,7,19) 61.3555 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 O 0.000000 2 C 1.222704 0.000000 3 C 2.342492 1.453204 0.000000 4 N 3.692387 2.559365 1.518418 0.000000 5 C 4.818337 3.835252 2.475860 1.511172 0.000000 6 C 4.214128 3.076491 2.489720 1.509253 2.439842 7 C 4.214128 3.076491 2.489720 1.509253 2.439842 8 H 1.887531 0.990087 2.142353 2.745334 4.200587 9 H 2.591550 2.045160 1.095668 2.154501 2.698874 10 H 2.591550 2.045160 1.095668 2.154501 2.698874 11 H 4.988761 4.137955 2.752833 2.178511 1.093687 12 H 4.988761 4.137955 2.752833 2.178511 1.093687 13 H 5.774787 4.707819 3.451343 2.178198 1.094878 14 H 4.367280 3.402029 2.750370 2.170385 2.712620 15 H 5.267119 4.096410 3.461148 2.177356 2.703160 16 H 3.920443 2.818662 2.786583 2.180756 3.422971 17 H 5.267119 4.096410 3.461148 2.177356 2.703160 18 H 4.367280 3.402029 2.750370 2.170385 2.712620 19 H 3.920443 2.818662 2.786583 2.180756 3.422971 6 7 8 9 10 6 C 0.000000 7 C 2.477800 0.000000 8 H 2.960177 2.960177 0.000000 9 H 3.440444 2.741779 2.823315 0.000000 10 H 2.741779 3.440444 2.823315 1.743200 0.000000 11 H 3.421238 2.713899 4.621225 2.517408 3.064373 12 H 2.713899 3.421238 4.621225 3.064373 2.517408 13 H 2.706127 2.706127 4.910947 3.718200 3.718200 14 H 1.094354 3.445789 3.471657 3.741949 2.547828 15 H 1.093350 2.747001 3.873699 4.302193 3.747138 16 H 1.091958 2.774900 2.395166 3.802233 3.143030 17 H 2.747001 1.093350 3.873699 3.747138 4.302193 18 H 3.445789 1.094354 3.471657 2.547828 3.741949 19 H 2.774900 1.091958 2.395166 3.143030 3.802233 11 12 13 14 15 11 H 0.000000 12 H 1.751400 0.000000 13 H 1.750661 1.750661 0.000000 14 H 3.732420 2.526832 3.073253 0.000000 15 H 3.723337 3.061764 2.507562 1.755728 0.000000 16 H 4.310360 3.738894 3.722330 1.749592 1.742845 17 H 3.061764 3.723337 2.507562 3.758394 2.563000 18 H 2.526832 3.732420 3.073253 4.308600 3.758394 19 H 3.738894 4.310360 3.722330 3.791725 3.125535 16 17 18 19 16 H 0.000000 17 H 3.125535 0.000000 18 H 3.791725 1.755728 0.000000 19 H 2.626400 1.742845 1.749592 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.750976 -0.976940 0.000000 2 6 0 -1.529324 -0.926238 0.000000 3 6 0 -0.812140 0.337664 0.000000 4 7 0 0.706174 0.319914 0.000000 5 6 0 1.230099 1.737357 0.000000 6 6 0 1.230099 -0.364537 1.238900 7 6 0 1.230099 -0.364537 -1.238900 8 1 0 -1.048316 -1.791631 0.000000 9 1 0 -1.179708 0.890561 -0.871600 10 1 0 -1.179708 0.890561 0.871600 11 1 0 0.902792 2.304959 -0.875700 12 1 0 0.902792 2.304959 0.875700 13 1 0 2.324217 1.778162 0.000000 14 1 0 0.884487 0.125572 2.154300 15 1 0 2.322546 -0.377209 1.281500 16 1 0 0.917726 -1.408220 1.313200 17 1 0 2.322546 -0.377209 -1.281500 18 1 0 0.884487 0.125572 -2.154300 19 1 0 0.917726 -1.408220 -1.313200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4501538 1.5216259 1.5149894 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.1484625771 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') 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') 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) = -327.437888995 A.U. after 14 cycles Convg = 0.5919D-08 -V/T = 2.0091 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.31108 -14.67112 -10.43707 -10.43047 -10.42440 Alpha occ. eigenvalues -- -10.42439 -10.42296 -1.21436 -1.20031 -0.96483 Alpha occ. eigenvalues -- -0.93644 -0.93242 -0.84336 -0.78512 -0.73179 Alpha occ. eigenvalues -- -0.71836 -0.70339 -0.64249 -0.63463 -0.60803 Alpha occ. eigenvalues -- -0.60495 -0.59521 -0.58806 -0.58547 -0.58401 Alpha occ. eigenvalues -- -0.57958 -0.52003 -0.42039 Alpha virt. eigenvalues -- -0.20042 -0.13069 -0.08673 -0.07869 -0.07517 Alpha virt. eigenvalues -- -0.07472 -0.05739 -0.03950 -0.03438 -0.03189 Alpha virt. eigenvalues -- -0.02350 -0.00946 0.00681 0.00910 0.02368 Alpha virt. eigenvalues -- 0.03336 0.06409 0.12602 0.13762 0.28110 Alpha virt. eigenvalues -- 0.28442 0.28491 0.29110 0.32543 0.37972 Alpha virt. eigenvalues -- 0.42759 0.45233 0.46267 0.48686 0.51855 Alpha virt. eigenvalues -- 0.53711 0.55041 0.57194 0.58787 0.64696 Alpha virt. eigenvalues -- 0.64980 0.65472 0.69311 0.70588 0.71169 Alpha virt. eigenvalues -- 0.72385 0.73045 0.73620 0.73674 0.76035 Alpha virt. eigenvalues -- 0.77958 0.78286 0.78779 0.79096 0.81950 Alpha virt. eigenvalues -- 0.87214 0.87447 0.90212 0.94629 1.11062 Alpha virt. eigenvalues -- 1.16381 1.25705 1.27814 1.33900 1.34382 Alpha virt. eigenvalues -- 1.38991 1.41207 1.49621 1.50247 1.59053 Alpha virt. eigenvalues -- 1.61497 1.62456 1.66038 1.67741 1.69286 Alpha virt. eigenvalues -- 1.74557 1.77954 1.79796 1.83845 1.84250 Alpha virt. eigenvalues -- 1.88107 1.95956 1.99377 2.01297 2.03750 Alpha virt. eigenvalues -- 2.04657 2.04713 2.06570 2.08599 2.18501 Alpha virt. eigenvalues -- 2.29295 2.36658 2.39046 2.44519 2.47858 Alpha virt. eigenvalues -- 2.50714 2.59235 2.76525 2.82858 3.65694 Alpha virt. eigenvalues -- 3.88080 4.02162 4.08573 4.09885 4.15184 Alpha virt. eigenvalues -- 4.25946 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.338309 2 C 0.247692 3 C -0.237971 4 N -0.362276 5 C -0.355173 6 C -0.366600 7 C -0.366600 8 H 0.156679 9 H 0.255985 10 H 0.255985 11 H 0.233068 12 H 0.233068 13 H 0.233436 14 H 0.234788 15 H 0.236737 16 H 0.233981 17 H 0.236737 18 H 0.234788 19 H 0.233981 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.338309 2 C 0.404371 3 C 0.273999 4 N -0.362276 5 C 0.344400 6 C 0.338907 7 C 0.338907 8 H 0.000000 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= 1.00000 Electronic spatial extent (au): = 897.1521 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6359 Y= 1.9235 Z= -0.0000 Tot= 5.9551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.101241348 RMS 0.012810158 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 0.00247 0.00247 0.01385 Eigenvalues --- 0.01385 0.03613 0.04352 0.04796 0.05098 Eigenvalues --- 0.05139 0.05139 0.05149 0.05169 0.05196 Eigenvalues --- 0.05196 0.05224 0.10669 0.13556 0.14273 Eigenvalues --- 0.14484 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22010 0.30519 0.31233 Eigenvalues --- 0.31426 0.31426 0.34166 0.34166 0.34255 Eigenvalues --- 0.34314 0.34314 0.34390 0.34390 0.34428 Eigenvalues --- 0.34428 0.34587 0.34587 0.37828 0.49474 Eigenvalues --- 0.941951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=4.088D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.375D-02. Angle between NR and scaled steps= 10.32 degrees. Angle between quadratic step and forces= 23.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04574047 RMS(Int)= 0.00086078 Iteration 2 RMS(Cart)= 0.00104902 RMS(Int)= 0.00042335 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00042335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31058 -0.01643 0.00000 -0.01617 -0.01617 2.29440 R2 2.74616 0.04474 0.00000 0.09898 0.09898 2.84514 R3 1.87099 0.10124 0.00000 0.17809 0.17809 2.04908 R4 2.86939 -0.00639 0.00000 -0.01687 -0.01687 2.85252 R5 2.07051 0.00072 0.00000 0.00173 0.00173 2.07224 R6 2.07051 0.00072 0.00000 0.00173 0.00173 2.07224 R7 2.85570 -0.00706 0.00000 -0.01830 -0.01830 2.83740 R8 2.85207 -0.00643 0.00000 -0.01658 -0.01658 2.83550 R9 2.85207 -0.00643 0.00000 -0.01658 -0.01658 2.83550 R10 2.06677 -0.00062 0.00000 -0.00150 -0.00150 2.06527 R11 2.06677 -0.00062 0.00000 -0.00150 -0.00150 2.06527 R12 2.06902 -0.00172 0.00000 -0.00414 -0.00414 2.06488 R13 2.06803 -0.00116 0.00000 -0.00278 -0.00278 2.06525 R14 2.06613 -0.00084 0.00000 -0.00200 -0.00200 2.06413 R15 2.06350 0.00048 0.00000 0.00115 0.00115 2.06465 R16 2.06613 -0.00084 0.00000 -0.00200 -0.00200 2.06413 R17 2.06803 -0.00116 0.00000 -0.00278 -0.00278 2.06525 R18 2.06350 0.00048 0.00000 0.00115 0.00115 2.06465 A1 2.12841 -0.01542 0.00000 -0.05248 -0.05248 2.07593 A2 2.03662 0.01479 0.00000 0.05656 0.05656 2.09318 A3 2.11816 0.00062 0.00000 -0.00408 -0.00408 2.11407 A4 2.07524 -0.01091 0.00000 -0.03751 -0.03737 2.03787 A5 1.84764 0.00938 0.00000 0.04376 0.04297 1.89061 A6 1.84764 0.00938 0.00000 0.04376 0.04297 1.89061 A7 1.91915 -0.00344 0.00000 -0.02549 -0.02516 1.89398 A8 1.91915 -0.00344 0.00000 -0.02549 -0.02516 1.89398 A9 1.83965 0.00086 0.00000 0.00968 0.00811 1.84777 A10 1.91316 -0.00235 0.00000 -0.01210 -0.01208 1.90108 A11 1.93095 0.00026 0.00000 -0.00143 -0.00142 1.92953 A12 1.93095 0.00026 0.00000 -0.00143 -0.00142 1.92953 A13 1.88076 0.00172 0.00000 0.01069 0.01068 1.89144 A14 1.88076 0.00172 0.00000 0.01069 0.01068 1.89144 A15 1.92586 -0.00155 0.00000 -0.00590 -0.00597 1.91989 A16 1.96387 -0.00892 0.00000 -0.03816 -0.03890 1.92497 A17 1.96387 -0.00892 0.00000 -0.03816 -0.03890 1.92497 A18 1.96213 -0.01015 0.00000 -0.04343 -0.04423 1.91789 A19 1.85688 0.00989 0.00000 0.04234 0.04167 1.89855 A20 1.85430 0.01051 0.00000 0.04496 0.04418 1.89848 A21 1.85430 0.01051 0.00000 0.04496 0.04418 1.89848 A22 1.95401 -0.00814 0.00000 -0.03486 -0.03554 1.91847 A23 1.96502 -0.01008 0.00000 -0.04365 -0.04444 1.92058 A24 1.97143 -0.00866 0.00000 -0.03648 -0.03713 1.93430 A25 1.86309 0.00966 0.00000 0.04026 0.03947 1.90256 A26 1.85542 0.00962 0.00000 0.04215 0.04162 1.89704 A27 1.84637 0.01042 0.00000 0.04464 0.04390 1.89028 A28 1.96502 -0.01008 0.00000 -0.04365 -0.04444 1.92058 A29 1.95401 -0.00814 0.00000 -0.03486 -0.03554 1.91847 A30 1.97143 -0.00866 0.00000 -0.03648 -0.03713 1.93430 A31 1.86309 0.00966 0.00000 0.04026 0.03947 1.90256 A32 1.84637 0.01042 0.00000 0.04464 0.04390 1.89028 A33 1.85542 0.00962 0.00000 0.04215 0.04162 1.89704 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.97373 -0.00441 0.00000 -0.02371 -0.02461 -0.99834 D3 0.97373 0.00441 0.00000 0.02371 0.02461 0.99834 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 2.16787 -0.00441 0.00000 -0.02371 -0.02461 2.14326 D6 -2.16787 0.00441 0.00000 0.02371 0.02461 -2.14326 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.06989 0.00080 0.00000 0.00473 0.00475 -1.06513 D9 1.06989 -0.00080 0.00000 -0.00473 -0.00475 1.06513 D10 1.00906 -0.00146 0.00000 -0.00885 -0.00897 1.00008 D11 3.08076 -0.00065 0.00000 -0.00412 -0.00422 3.07654 D12 -1.06265 -0.00226 0.00000 -0.01359 -0.01373 -1.07638 D13 -1.00906 0.00146 0.00000 0.00885 0.00897 -1.00008 D14 1.06265 0.00226 0.00000 0.01359 0.01373 1.07638 D15 -3.08076 0.00065 0.00000 0.00412 0.00422 -3.07654 D16 -1.04873 -0.00000 0.00000 -0.00003 0.00000 -1.04873 D17 1.04873 0.00000 0.00000 0.00003 -0.00000 1.04873 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13195 0.00002 0.00000 0.00230 0.00239 3.13434 D20 -1.05377 0.00003 0.00000 0.00236 0.00239 -1.05138 D21 1.03909 0.00002 0.00000 0.00233 0.00239 1.04148 D22 1.05377 -0.00003 0.00000 -0.00236 -0.00239 1.05138 D23 -3.13195 -0.00002 0.00000 -0.00230 -0.00239 -3.13434 D24 -1.03909 -0.00002 0.00000 -0.00233 -0.00239 -1.04148 D25 -1.02198 0.00007 0.00000 -0.00151 -0.00142 -1.02340 D26 -3.12124 0.00056 0.00000 0.00234 0.00233 -3.11891 D27 1.07188 0.00053 0.00000 0.00213 0.00209 1.07397 D28 1.06929 -0.00158 0.00000 -0.01048 -0.01040 1.05889 D29 -1.02997 -0.00110 0.00000 -0.00664 -0.00664 -1.03661 D30 -3.12004 -0.00113 0.00000 -0.00684 -0.00689 -3.12692 D31 3.11847 0.00063 0.00000 0.00534 0.00539 3.12386 D32 1.01921 0.00112 0.00000 0.00918 0.00915 1.02836 D33 -1.07086 0.00109 0.00000 0.00898 0.00890 -1.06195 D34 3.12124 -0.00056 0.00000 -0.00234 -0.00233 3.11891 D35 1.02198 -0.00007 0.00000 0.00151 0.00142 1.02340 D36 -1.07188 -0.00053 0.00000 -0.00213 -0.00209 -1.07397 D37 1.02997 0.00110 0.00000 0.00664 0.00664 1.03661 D38 -1.06929 0.00158 0.00000 0.01048 0.01040 -1.05889 D39 3.12004 0.00113 0.00000 0.00684 0.00689 3.12692 D40 -1.01921 -0.00112 0.00000 -0.00918 -0.00915 -1.02836 D41 -3.11847 -0.00063 0.00000 -0.00534 -0.00539 -3.12386 D42 1.07086 -0.00109 0.00000 -0.00898 -0.00890 1.06195 Item Value Threshold Converged? Maximum Force 0.101241 0.002500 NO RMS Force 0.012810 0.001667 NO Maximum Displacement 0.178777 0.010000 NO RMS Displacement 0.046197 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214144 0.000000 3 C 2.347368 1.505581 0.000000 4 N 3.673985 2.567485 1.509490 0.000000 5 C 4.797346 3.846495 2.450125 1.501490 0.000000 6 C 4.176123 3.052602 2.473949 1.500480 2.434351 7 C 4.176123 3.052602 2.473949 1.500480 2.434351 8 H 1.990898 1.084327 2.265040 2.777681 4.238717 9 H 2.637721 2.123060 1.096583 2.128957 2.645840 10 H 2.637721 2.123060 1.096583 2.128957 2.645840 11 H 4.934841 4.118282 2.692038 2.141756 1.092896 12 H 4.934841 4.118282 2.692038 2.141756 1.092896 13 H 5.727697 4.683455 3.407583 2.136502 1.092688 14 H 4.318256 3.372924 2.704666 2.136178 2.675056 15 H 5.220461 4.059495 3.425434 2.137260 2.666055 16 H 3.837065 2.733655 2.741486 2.147302 3.400465 17 H 5.220461 4.059495 3.425434 2.137260 2.666055 18 H 4.318256 3.372924 2.704666 2.136178 2.675056 19 H 3.837065 2.733655 2.741486 2.147302 3.400465 6 7 8 9 10 6 C 0.000000 7 C 2.458268 0.000000 8 H 2.929937 2.929937 0.000000 9 H 3.414216 2.711976 2.967211 0.000000 10 H 2.711976 3.414216 2.967211 1.750035 0.000000 11 H 3.396547 2.677332 4.637917 2.418521 2.993178 12 H 2.677332 3.396547 4.637917 2.993178 2.418521 13 H 2.666484 2.666484 4.886742 3.653671 3.653671 14 H 1.092883 3.410885 3.464381 3.686259 2.481226 15 H 1.092293 2.692573 3.812196 4.243514 3.700750 16 H 1.092566 2.720003 2.277904 3.749742 3.105389 17 H 2.692573 1.092293 3.812196 3.700750 4.243514 18 H 3.410885 1.092883 3.464381 2.481226 3.686259 19 H 2.720003 1.092566 2.277904 3.105389 3.749742 11 12 13 14 15 11 H 0.000000 12 H 1.777034 0.000000 13 H 1.776820 1.776820 0.000000 14 H 3.681879 2.451437 3.021557 0.000000 15 H 3.672139 3.017652 2.430000 1.779081 0.000000 16 H 4.254038 3.689387 3.671979 1.775794 1.770997 17 H 3.017652 3.672139 2.430000 3.691701 2.463868 18 H 2.451437 3.681879 3.021557 4.246788 3.691701 19 H 3.689387 4.254038 3.671979 3.724570 3.058641 16 17 18 19 16 H 0.000000 17 H 3.058641 0.000000 18 H 3.724570 1.779081 0.000000 19 H 2.524020 1.770997 1.775794 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.724004 -0.992488 0.000000 2 6 0 -1.510080 -0.969315 0.000000 3 6 0 -0.806774 0.361899 0.000000 4 7 0 0.702444 0.333264 0.000000 5 6 0 1.216248 1.744107 0.000000 6 6 0 1.216248 -0.357154 1.229134 7 6 0 1.216248 -0.357154 -1.229134 8 1 0 -0.951220 -1.898530 0.000000 9 1 0 -1.144320 0.930144 -0.875017 10 1 0 -1.144320 0.930144 0.875017 11 1 0 0.865643 2.275176 -0.888517 12 1 0 0.865643 2.275176 0.888517 13 1 0 2.308933 1.741752 0.000000 14 1 0 0.855947 0.157506 2.123394 15 1 0 2.308529 -0.352821 1.231934 16 1 0 0.877133 -1.395239 1.262010 17 1 0 2.308529 -0.352821 -1.231934 18 1 0 0.855947 0.157506 -2.123394 19 1 0 0.877133 -1.395239 -1.262010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4901782 1.5448335 1.5305592 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 334.2015582090 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') 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') 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) = -327.457623814 A.U. after 13 cycles Convg = 0.3258D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014816788 RMS 0.003124420 Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00247 0.00247 0.01385 Eigenvalues --- 0.01385 0.03835 0.04420 0.04839 0.04988 Eigenvalues --- 0.05423 0.05543 0.05544 0.05565 0.05611 Eigenvalues --- 0.05615 0.05615 0.10405 0.13350 0.14374 Eigenvalues --- 0.14385 0.15590 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16118 0.21944 0.22727 0.30592 0.31284 Eigenvalues --- 0.31426 0.31641 0.34125 0.34166 0.34246 Eigenvalues --- 0.34295 0.34314 0.34371 0.34390 0.34421 Eigenvalues --- 0.34428 0.34558 0.34587 0.36489 0.49343 Eigenvalues --- 0.938741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.909 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25184 -0.25184 Cosine: 0.909 > 0.500 Length: 1.100 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01954529 RMS(Int)= 0.00039856 Iteration 2 RMS(Cart)= 0.00036094 RMS(Int)= 0.00020212 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29440 -0.01463 -0.00407 -0.01566 -0.01973 2.27467 R2 2.84514 0.01345 0.02493 0.01846 0.04339 2.88852 R3 2.04908 0.01482 0.04485 -0.00733 0.03752 2.08660 R4 2.85252 0.00402 -0.00425 0.02115 0.01690 2.86942 R5 2.07224 -0.00100 0.00044 -0.00414 -0.00370 2.06854 R6 2.07224 -0.00100 0.00044 -0.00414 -0.00370 2.06854 R7 2.83740 0.00361 -0.00461 0.01947 0.01487 2.85227 R8 2.83550 0.00381 -0.00417 0.01971 0.01553 2.85103 R9 2.83550 0.00381 -0.00417 0.01971 0.01553 2.85103 R10 2.06527 -0.00085 -0.00038 -0.00269 -0.00307 2.06221 R11 2.06527 -0.00085 -0.00038 -0.00269 -0.00307 2.06221 R12 2.06488 -0.00081 -0.00104 -0.00184 -0.00288 2.06200 R13 2.06525 -0.00082 -0.00070 -0.00223 -0.00293 2.06232 R14 2.06413 -0.00067 -0.00050 -0.00190 -0.00240 2.06173 R15 2.06465 -0.00120 0.00029 -0.00465 -0.00436 2.06029 R16 2.06413 -0.00067 -0.00050 -0.00190 -0.00240 2.06173 R17 2.06525 -0.00082 -0.00070 -0.00223 -0.00293 2.06232 R18 2.06465 -0.00120 0.00029 -0.00465 -0.00436 2.06029 A1 2.07593 -0.00144 -0.01322 0.00745 -0.00577 2.07016 A2 2.09318 0.00446 0.01424 0.01550 0.02974 2.12292 A3 2.11407 -0.00301 -0.00103 -0.02295 -0.02397 2.09010 A4 2.03787 0.00170 -0.00941 0.01708 0.00774 2.04561 A5 1.89061 0.00041 0.01082 -0.00901 0.00162 1.89223 A6 1.89061 0.00041 0.01082 -0.00901 0.00162 1.89223 A7 1.89398 -0.00213 -0.00634 -0.01077 -0.01704 1.87694 A8 1.89398 -0.00213 -0.00634 -0.01077 -0.01704 1.87694 A9 1.84777 0.00182 0.00204 0.02391 0.02545 1.87322 A10 1.90108 -0.00098 -0.00304 -0.00863 -0.01165 1.88943 A11 1.92953 0.00012 -0.00036 -0.00061 -0.00095 1.92859 A12 1.92953 0.00012 -0.00036 -0.00061 -0.00095 1.92859 A13 1.89144 0.00057 0.00269 0.00355 0.00621 1.89765 A14 1.89144 0.00057 0.00269 0.00355 0.00621 1.89765 A15 1.91989 -0.00039 -0.00150 0.00279 0.00123 1.92112 A16 1.92497 -0.00319 -0.00980 -0.01204 -0.02228 1.90269 A17 1.92497 -0.00319 -0.00980 -0.01204 -0.02228 1.90269 A18 1.91789 -0.00297 -0.01114 -0.00803 -0.01960 1.89829 A19 1.89855 0.00324 0.01049 0.01113 0.02116 1.91971 A20 1.89848 0.00318 0.01113 0.01090 0.02159 1.92007 A21 1.89848 0.00318 0.01113 0.01090 0.02159 1.92007 A22 1.91847 -0.00267 -0.00895 -0.00893 -0.01826 1.90021 A23 1.92058 -0.00344 -0.01119 -0.01312 -0.02477 1.89581 A24 1.93430 -0.00272 -0.00935 -0.00766 -0.01735 1.91695 A25 1.90256 0.00288 0.00994 0.00754 0.01697 1.91952 A26 1.89704 0.00301 0.01048 0.01217 0.02239 1.91943 A27 1.89028 0.00319 0.01106 0.01082 0.02145 1.91172 A28 1.92058 -0.00344 -0.01119 -0.01312 -0.02477 1.89581 A29 1.91847 -0.00267 -0.00895 -0.00893 -0.01826 1.90021 A30 1.93430 -0.00272 -0.00935 -0.00766 -0.01735 1.91695 A31 1.90256 0.00288 0.00994 0.00754 0.01697 1.91952 A32 1.89028 0.00319 0.01106 0.01082 0.02145 1.91172 A33 1.89704 0.00301 0.01048 0.01217 0.02239 1.91943 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99834 -0.00128 -0.00620 -0.00938 -0.01583 -1.01416 D3 0.99834 0.00128 0.00620 0.00938 0.01583 1.01416 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 2.14326 -0.00128 -0.00620 -0.00938 -0.01583 2.12743 D6 -2.14326 0.00128 0.00620 0.00938 0.01583 -2.12743 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.06513 0.00016 0.00120 -0.00135 -0.00014 -1.06527 D9 1.06513 -0.00016 -0.00120 0.00135 0.00014 1.06527 D10 1.00008 -0.00004 -0.00226 0.00845 0.00618 1.00626 D11 3.07654 0.00012 -0.00106 0.00709 0.00604 3.08259 D12 -1.07638 -0.00020 -0.00346 0.00980 0.00632 -1.07006 D13 -1.00008 0.00004 0.00226 -0.00845 -0.00618 -1.00626 D14 1.07638 0.00020 0.00346 -0.00980 -0.00632 1.07006 D15 -3.07654 -0.00012 0.00106 -0.00709 -0.00604 -3.08259 D16 -1.04873 0.00004 0.00000 0.00081 0.00081 -1.04793 D17 1.04873 -0.00004 -0.00000 -0.00081 -0.00081 1.04793 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13434 0.00013 0.00060 0.00450 0.00512 3.13946 D20 -1.05138 0.00005 0.00060 0.00287 0.00351 -1.04787 D21 1.04148 0.00009 0.00060 0.00368 0.00432 1.04580 D22 1.05138 -0.00005 -0.00060 -0.00287 -0.00351 1.04787 D23 -3.13434 -0.00013 -0.00060 -0.00450 -0.00512 -3.13946 D24 -1.04148 -0.00009 -0.00060 -0.00368 -0.00432 -1.04580 D25 -1.02340 0.00012 -0.00036 0.02931 0.02903 -0.99437 D26 -3.11891 0.00041 0.00059 0.03388 0.03445 -3.08446 D27 1.07397 0.00040 0.00053 0.03378 0.03426 1.10823 D28 1.05889 -0.00065 -0.00262 0.02061 0.01807 1.07696 D29 -1.03661 -0.00036 -0.00167 0.02518 0.02348 -1.01313 D30 -3.12692 -0.00038 -0.00173 0.02508 0.02330 -3.10363 D31 3.12386 0.00015 0.00136 0.02861 0.03003 -3.12929 D32 1.02836 0.00044 0.00230 0.03318 0.03545 1.06380 D33 -1.06195 0.00042 0.00224 0.03307 0.03526 -1.02669 D34 3.11891 -0.00041 -0.00059 -0.03388 -0.03445 3.08446 D35 1.02340 -0.00012 0.00036 -0.02931 -0.02903 0.99437 D36 -1.07397 -0.00040 -0.00053 -0.03378 -0.03426 -1.10823 D37 1.03661 0.00036 0.00167 -0.02518 -0.02348 1.01313 D38 -1.05889 0.00065 0.00262 -0.02061 -0.01807 -1.07696 D39 3.12692 0.00038 0.00173 -0.02508 -0.02330 3.10363 D40 -1.02836 -0.00044 -0.00230 -0.03318 -0.03545 -1.06380 D41 -3.12386 -0.00015 -0.00136 -0.02861 -0.03003 3.12929 D42 1.06195 -0.00042 -0.00224 -0.03307 -0.03526 1.02669 Item Value Threshold Converged? Maximum Force 0.014817 0.002500 NO RMS Force 0.003124 0.001667 NO Maximum Displacement 0.055772 0.010000 NO RMS Displacement 0.019607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203705 0.000000 3 C 2.355310 1.528541 0.000000 4 N 3.691842 2.600820 1.518432 0.000000 5 C 4.808794 3.877681 2.453512 1.509356 0.000000 6 C 4.197539 3.085896 2.487240 1.508701 2.452866 7 C 4.197539 3.085896 2.487240 1.508701 2.452866 8 H 2.015528 1.104180 2.287110 2.798280 4.264586 9 H 2.653658 2.142856 1.094623 2.122667 2.632666 10 H 2.653658 2.142856 1.094623 2.122667 2.632666 11 H 4.918333 4.120906 2.671402 2.131293 1.091273 12 H 4.918333 4.120906 2.671402 2.131293 1.091273 13 H 5.732898 4.706535 3.403456 2.127995 1.091164 14 H 4.302222 3.369584 2.686460 2.128947 2.686178 15 H 5.244115 4.096287 3.425585 2.125497 2.651702 16 H 3.868492 2.765958 2.753680 2.140328 3.407320 17 H 5.244115 4.096287 3.425585 2.125497 2.651702 18 H 4.302222 3.369584 2.686460 2.128947 2.686178 19 H 3.868492 2.765958 2.753680 2.140328 3.407320 6 7 8 9 10 6 C 0.000000 7 C 2.472799 0.000000 8 H 2.947166 2.947166 0.000000 9 H 3.417576 2.705347 2.986177 0.000000 10 H 2.705347 3.417576 2.986177 1.763557 0.000000 11 H 3.401994 2.674480 4.638002 2.380019 2.969389 12 H 2.674480 3.401994 4.638002 2.969389 2.380019 13 H 2.669644 2.669644 4.899578 3.633711 3.633711 14 H 1.091333 3.415117 3.454301 3.665716 2.443156 15 H 1.091022 2.700798 3.841701 4.226818 3.675968 16 H 1.090258 2.701480 2.287551 3.748042 3.112997 17 H 2.700798 1.091022 3.841701 3.675968 4.226818 18 H 3.415117 1.091333 3.454301 2.443156 3.665716 19 H 2.701480 1.090258 2.287551 3.112997 3.748042 11 12 13 14 15 11 H 0.000000 12 H 1.787740 0.000000 13 H 1.787874 1.787874 0.000000 14 H 3.679899 2.443520 3.032645 0.000000 15 H 3.652263 2.987654 2.400936 1.787469 0.000000 16 H 4.240906 3.683541 3.659693 1.786782 1.781695 17 H 2.987654 3.652263 2.400936 3.694407 2.468451 18 H 2.443520 3.679899 3.032645 4.234883 3.694407 19 H 3.683541 4.240906 3.659693 3.695315 3.045164 16 17 18 19 16 H 0.000000 17 H 3.045164 0.000000 18 H 3.695315 1.787469 0.000000 19 H 2.470614 1.781695 1.786782 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.741389 -0.970064 0.000000 2 6 0 -1.537686 -0.972068 0.000000 3 6 0 -0.803486 0.368599 0.000000 4 7 0 0.714424 0.328801 0.000000 5 6 0 1.224663 1.749298 0.000000 6 6 0 1.224663 -0.369161 1.236399 7 6 0 1.224663 -0.369161 -1.236399 8 1 0 -0.960109 -1.913142 0.000000 9 1 0 -1.118643 0.935470 -0.881779 10 1 0 -1.118643 0.935470 0.881779 11 1 0 0.859988 2.258106 -0.893870 12 1 0 0.859988 2.258106 0.893870 13 1 0 2.315662 1.730371 0.000000 14 1 0 0.834403 0.143157 2.117441 15 1 0 2.314945 -0.329042 1.234225 16 1 0 0.898150 -1.409378 1.235307 17 1 0 2.314945 -0.329042 -1.234225 18 1 0 0.834403 0.143157 -2.117441 19 1 0 0.898150 -1.409378 -1.235307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497945 1.5321337 1.5161653 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.1422445419 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') 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') 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) = -327.459538366 A.U. after 12 cycles Convg = 0.3906D-08 -V/T = 2.0096 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003358174 RMS 0.000633369 Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00230 0.00230 0.00247 0.00249 0.01385 Eigenvalues --- 0.01385 0.03858 0.04426 0.04909 0.04913 Eigenvalues --- 0.05382 0.05733 0.05735 0.05802 0.05829 Eigenvalues --- 0.05851 0.05853 0.10404 0.13354 0.14326 Eigenvalues --- 0.14359 0.14662 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16591 0.22234 0.22765 0.29126 0.30731 Eigenvalues --- 0.31314 0.31426 0.34029 0.34166 0.34252 Eigenvalues --- 0.34290 0.34314 0.34359 0.34390 0.34428 Eigenvalues --- 0.34428 0.34541 0.34587 0.35786 0.49143 Eigenvalues --- 0.931561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.16568 -0.16568 Cosine: 0.952 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01003701 RMS(Int)= 0.00007061 Iteration 2 RMS(Cart)= 0.00007720 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27467 -0.00251 -0.00327 -0.00109 -0.00436 2.27031 R2 2.88852 0.00336 0.00719 0.00592 0.01311 2.90164 R3 2.08660 0.00260 0.00622 0.00280 0.00901 2.09561 R4 2.86942 0.00048 0.00280 0.00001 0.00281 2.87223 R5 2.06854 -0.00024 -0.00061 -0.00041 -0.00102 2.06752 R6 2.06854 -0.00024 -0.00061 -0.00041 -0.00102 2.06752 R7 2.85227 0.00176 0.00246 0.00494 0.00740 2.85967 R8 2.85103 0.00139 0.00257 0.00346 0.00604 2.85707 R9 2.85103 0.00139 0.00257 0.00346 0.00604 2.85707 R10 2.06221 -0.00019 -0.00051 -0.00033 -0.00084 2.06137 R11 2.06221 -0.00019 -0.00051 -0.00033 -0.00084 2.06137 R12 2.06200 -0.00006 -0.00048 0.00010 -0.00037 2.06163 R13 2.06232 -0.00012 -0.00049 -0.00010 -0.00059 2.06173 R14 2.06173 0.00001 -0.00040 0.00027 -0.00012 2.06161 R15 2.06029 -0.00010 -0.00072 0.00015 -0.00058 2.05971 R16 2.06173 0.00001 -0.00040 0.00027 -0.00012 2.06161 R17 2.06232 -0.00012 -0.00049 -0.00010 -0.00059 2.06173 R18 2.06029 -0.00010 -0.00072 0.00015 -0.00058 2.05971 A1 2.07016 0.00017 -0.00096 0.00165 0.00069 2.07085 A2 2.12292 0.00089 0.00493 0.00322 0.00815 2.13107 A3 2.09010 -0.00106 -0.00397 -0.00487 -0.00884 2.08126 A4 2.04561 -0.00116 0.00128 -0.00866 -0.00739 2.03823 A5 1.89223 0.00029 0.00027 -0.00059 -0.00034 1.89189 A6 1.89223 0.00029 0.00027 -0.00059 -0.00034 1.89189 A7 1.87694 0.00022 -0.00282 0.00284 0.00000 1.87695 A8 1.87694 0.00022 -0.00282 0.00284 0.00000 1.87695 A9 1.87322 0.00023 0.00422 0.00537 0.00957 1.88279 A10 1.88943 0.00002 -0.00193 0.00294 0.00101 1.89044 A11 1.92859 -0.00004 -0.00016 -0.00117 -0.00133 1.92726 A12 1.92859 -0.00004 -0.00016 -0.00117 -0.00133 1.92726 A13 1.89765 0.00009 0.00103 0.00102 0.00205 1.89969 A14 1.89765 0.00009 0.00103 0.00102 0.00205 1.89969 A15 1.92112 -0.00012 0.00020 -0.00247 -0.00228 1.91884 A16 1.90269 -0.00004 -0.00369 0.00247 -0.00127 1.90142 A17 1.90269 -0.00004 -0.00369 0.00247 -0.00127 1.90142 A18 1.89829 -0.00017 -0.00325 0.00100 -0.00229 1.89601 A19 1.91971 0.00008 0.00351 -0.00150 0.00195 1.92166 A20 1.92007 0.00009 0.00358 -0.00215 0.00138 1.92145 A21 1.92007 0.00009 0.00358 -0.00215 0.00138 1.92145 A22 1.90021 -0.00012 -0.00303 0.00128 -0.00178 1.89843 A23 1.89581 0.00015 -0.00410 0.00425 0.00010 1.89591 A24 1.91695 -0.00054 -0.00287 -0.00194 -0.00484 1.91211 A25 1.91952 0.00001 0.00281 -0.00176 0.00100 1.92052 A26 1.91943 0.00030 0.00371 -0.00079 0.00289 1.92232 A27 1.91172 0.00020 0.00355 -0.00098 0.00253 1.91425 A28 1.89581 0.00015 -0.00410 0.00425 0.00010 1.89591 A29 1.90021 -0.00012 -0.00303 0.00128 -0.00178 1.89843 A30 1.91695 -0.00054 -0.00287 -0.00194 -0.00484 1.91211 A31 1.91952 0.00001 0.00281 -0.00176 0.00100 1.92052 A32 1.91172 0.00020 0.00355 -0.00098 0.00253 1.91425 A33 1.91943 0.00030 0.00371 -0.00079 0.00289 1.92232 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.01416 -0.00030 -0.00262 -0.00286 -0.00548 -1.01964 D3 1.01416 0.00030 0.00262 0.00286 0.00548 1.01964 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 2.12743 -0.00030 -0.00262 -0.00286 -0.00548 2.12195 D6 -2.12743 0.00030 0.00262 0.00286 0.00548 -2.12195 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -1.06527 0.00010 -0.00002 0.00235 0.00233 -1.06294 D9 1.06527 -0.00010 0.00002 -0.00235 -0.00233 1.06294 D10 1.00626 0.00025 0.00102 0.00454 0.00557 1.01183 D11 3.08259 0.00035 0.00100 0.00689 0.00790 3.09048 D12 -1.07006 0.00014 0.00105 0.00219 0.00324 -1.06683 D13 -1.00626 -0.00025 -0.00102 -0.00454 -0.00557 -1.01183 D14 1.07006 -0.00014 -0.00105 -0.00219 -0.00324 1.06683 D15 -3.08259 -0.00035 -0.00100 -0.00689 -0.00790 -3.09048 D16 -1.04793 -0.00002 0.00013 -0.00056 -0.00043 -1.04835 D17 1.04793 0.00002 -0.00013 0.00056 0.00043 1.04835 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.13946 -0.00004 0.00085 -0.00146 -0.00060 3.13886 D20 -1.04787 0.00000 0.00058 -0.00034 0.00025 -1.04762 D21 1.04580 -0.00002 0.00072 -0.00090 -0.00018 1.04562 D22 1.04787 -0.00000 -0.00058 0.00034 -0.00025 1.04762 D23 -3.13946 0.00004 -0.00085 0.00146 0.00060 -3.13886 D24 -1.04580 0.00002 -0.00072 0.00090 0.00018 -1.04562 D25 -0.99437 -0.00008 0.00481 -0.01992 -0.01510 -1.00947 D26 -3.08446 -0.00011 0.00571 -0.02104 -0.01533 -3.09979 D27 1.10823 -0.00012 0.00568 -0.02127 -0.01560 1.09264 D28 1.07696 -0.00002 0.00299 -0.01640 -0.01340 1.06355 D29 -1.01313 -0.00005 0.00389 -0.01752 -0.01363 -1.02676 D30 -3.10363 -0.00006 0.00386 -0.01775 -0.01390 -3.11752 D31 -3.12929 0.00007 0.00498 -0.01600 -0.01102 -3.14032 D32 1.06380 0.00005 0.00587 -0.01712 -0.01125 1.05256 D33 -1.02669 0.00004 0.00584 -0.01735 -0.01152 -1.03821 D34 3.08446 0.00011 -0.00571 0.02104 0.01533 3.09979 D35 0.99437 0.00008 -0.00481 0.01992 0.01510 1.00947 D36 -1.10823 0.00012 -0.00568 0.02127 0.01560 -1.09264 D37 1.01313 0.00005 -0.00389 0.01752 0.01363 1.02676 D38 -1.07696 0.00002 -0.00299 0.01640 0.01340 -1.06355 D39 3.10363 0.00006 -0.00386 0.01775 0.01390 3.11752 D40 -1.06380 -0.00005 -0.00587 0.01712 0.01125 -1.05256 D41 3.12929 -0.00007 -0.00498 0.01600 0.01102 3.14032 D42 1.02669 -0.00004 -0.00584 0.01735 0.01152 1.03821 Item Value Threshold Converged? Maximum Force 0.003358 0.002500 NO RMS Force 0.000633 0.001667 YES Maximum Displacement 0.038969 0.010000 NO RMS Displacement 0.010051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201399 0.000000 3 C 2.360095 1.535480 0.000000 4 N 3.692359 2.602123 1.519920 0.000000 5 C 4.818722 3.886266 2.458787 1.513273 0.000000 6 C 4.192523 3.082492 2.489939 1.511896 2.460448 7 C 4.192523 3.082492 2.489939 1.511896 2.460448 8 H 2.022162 1.108950 2.291585 2.789459 4.262190 9 H 2.660626 2.148281 1.094083 2.123571 2.639901 10 H 2.660626 2.148281 1.094083 2.123571 2.639901 11 H 4.930473 4.130382 2.675779 2.133463 1.090829 12 H 4.930473 4.130382 2.675779 2.133463 1.090829 13 H 5.738313 4.710711 3.406922 2.129593 1.090966 14 H 4.311474 3.378839 2.694021 2.130207 2.685456 15 H 5.235507 4.088295 3.428676 2.128315 2.665648 16 H 3.843517 2.745319 2.744386 2.139396 3.412137 17 H 5.235507 4.088295 3.428676 2.128315 2.665648 18 H 4.311474 3.378839 2.694021 2.130207 2.685456 19 H 3.843517 2.745319 2.744386 2.139396 3.412137 6 7 8 9 10 6 C 0.000000 7 C 2.476059 0.000000 8 H 2.930970 2.930970 0.000000 9 H 3.420442 2.705475 2.989149 0.000000 10 H 2.705475 3.420442 2.989149 1.768870 0.000000 11 H 3.407917 2.680695 4.637564 2.387833 2.977398 12 H 2.680695 3.407917 4.637564 2.977398 2.387833 13 H 2.675105 2.675105 4.890108 3.639137 3.639137 14 H 1.091022 3.417771 3.454227 3.672946 2.448673 15 H 1.090957 2.697871 3.814763 4.230700 3.680950 16 H 1.089953 2.704793 2.257824 3.738506 3.098179 17 H 2.697871 1.090957 3.814763 3.680950 4.230700 18 H 3.417771 1.091022 3.454227 2.448673 3.672946 19 H 2.704793 1.089953 2.257824 3.098179 3.738506 11 12 13 14 15 11 H 0.000000 12 H 1.788234 0.000000 13 H 1.788213 1.788213 0.000000 14 H 3.679798 2.442200 3.027352 0.000000 15 H 3.663196 3.003658 2.414552 1.787786 0.000000 16 H 4.242929 3.684673 3.666920 1.788086 1.782982 17 H 3.003658 3.663196 2.414552 3.689742 2.458875 18 H 2.442200 3.679798 3.027352 4.236904 3.689742 19 H 3.684673 4.242929 3.666920 3.699055 3.043748 16 17 18 19 16 H 0.000000 17 H 3.043748 0.000000 18 H 3.699055 1.787786 0.000000 19 H 2.474862 1.782982 1.788086 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.733995 -0.990380 0.000000 2 6 0 -1.532636 -0.980614 0.000000 3 6 0 -0.807390 0.372795 0.000000 4 7 0 0.712074 0.335564 0.000000 5 6 0 1.222633 1.760107 0.000000 6 6 0 1.222633 -0.366178 1.238030 7 6 0 1.222633 -0.366178 -1.238030 8 1 0 -0.935702 -1.915195 0.000000 9 1 0 -1.123488 0.933931 -0.884435 10 1 0 -1.123488 0.933931 0.884435 11 1 0 0.857456 2.267165 -0.894117 12 1 0 0.857456 2.267165 0.894117 13 1 0 2.313404 1.739455 0.000000 14 1 0 0.842481 0.154081 2.118452 15 1 0 2.313209 -0.338656 1.229438 16 1 0 0.881589 -1.401400 1.237431 17 1 0 2.313209 -0.338656 -1.229438 18 1 0 0.842481 0.154081 -2.118452 19 1 0 0.881589 -1.401400 -1.237431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4370158 1.5310542 1.5145547 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.8500351941 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') 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') 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) = -327.459619439 A.U. after 11 cycles Convg = 0.3672D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000890148 RMS 0.000148007 Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.31D-01 RLast= 6.67D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00230 0.00230 0.00247 0.00260 0.01385 Eigenvalues --- 0.01385 0.03917 0.04576 0.04894 0.04896 Eigenvalues --- 0.05380 0.05768 0.05775 0.05817 0.05850 Eigenvalues --- 0.05863 0.05879 0.10309 0.13303 0.14320 Eigenvalues --- 0.14436 0.14579 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16223 Eigenvalues --- 0.16536 0.22138 0.23667 0.26980 0.30748 Eigenvalues --- 0.31426 0.31453 0.33876 0.34166 0.34254 Eigenvalues --- 0.34277 0.34314 0.34349 0.34390 0.34428 Eigenvalues --- 0.34432 0.34553 0.34587 0.35168 0.48653 Eigenvalues --- 0.928951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.83102 0.21989 -0.05401 0.00310 Cosine: 0.952 > 0.500 Length: 0.918 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00393081 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27031 -0.00006 -0.00022 -0.00007 -0.00029 2.27002 R2 2.90164 0.00089 -0.00031 0.00306 0.00274 2.90438 R3 2.09561 -0.00019 -0.00017 0.00052 0.00035 2.09597 R4 2.87223 -0.00006 0.00044 -0.00050 -0.00006 2.87217 R5 2.06752 -0.00005 -0.00002 -0.00015 -0.00017 2.06735 R6 2.06752 -0.00005 -0.00002 -0.00015 -0.00017 2.06735 R7 2.85967 -0.00037 -0.00044 -0.00016 -0.00059 2.85908 R8 2.85707 -0.00005 -0.00018 0.00034 0.00016 2.85723 R9 2.85707 -0.00005 -0.00018 0.00034 0.00016 2.85723 R10 2.06137 0.00005 -0.00001 0.00008 0.00007 2.06144 R11 2.06137 0.00005 -0.00001 0.00008 0.00007 2.06144 R12 2.06163 0.00009 -0.00007 0.00026 0.00019 2.06181 R13 2.06173 0.00006 -0.00004 0.00014 0.00010 2.06183 R14 2.06161 -0.00000 -0.00010 0.00008 -0.00001 2.06160 R15 2.05971 -0.00006 -0.00013 -0.00003 -0.00016 2.05955 R16 2.06161 -0.00000 -0.00010 0.00008 -0.00001 2.06160 R17 2.06173 0.00006 -0.00004 0.00014 0.00010 2.06183 R18 2.05971 -0.00006 -0.00013 -0.00003 -0.00016 2.05955 A1 2.07085 0.00039 -0.00025 0.00170 0.00145 2.07230 A2 2.13107 -0.00030 -0.00004 -0.00072 -0.00076 2.13031 A3 2.08126 -0.00010 0.00029 -0.00098 -0.00069 2.08057 A4 2.03823 0.00047 0.00176 -0.00052 0.00124 2.03947 A5 1.89189 -0.00016 0.00001 -0.00061 -0.00060 1.89129 A6 1.89189 -0.00016 0.00001 -0.00061 -0.00060 1.89129 A7 1.87695 -0.00013 -0.00079 0.00032 -0.00047 1.87648 A8 1.87695 -0.00013 -0.00079 0.00032 -0.00047 1.87648 A9 1.88279 0.00010 -0.00035 0.00128 0.00093 1.88372 A10 1.89044 -0.00002 -0.00073 -0.00007 -0.00080 1.88964 A11 1.92726 0.00008 0.00018 0.00143 0.00161 1.92887 A12 1.92726 0.00008 0.00018 0.00143 0.00161 1.92887 A13 1.89969 -0.00012 -0.00006 -0.00174 -0.00180 1.89789 A14 1.89969 -0.00012 -0.00006 -0.00174 -0.00180 1.89789 A15 1.91884 0.00008 0.00047 0.00057 0.00103 1.91987 A16 1.90142 -0.00005 -0.00080 0.00041 -0.00040 1.90102 A17 1.90142 -0.00005 -0.00080 0.00041 -0.00040 1.90102 A18 1.89601 0.00003 -0.00047 0.00051 0.00003 1.89603 A19 1.92166 0.00004 0.00062 -0.00034 0.00027 1.92193 A20 1.92145 0.00002 0.00073 -0.00048 0.00024 1.92169 A21 1.92145 0.00002 0.00073 -0.00048 0.00024 1.92169 A22 1.89843 0.00001 -0.00052 0.00044 -0.00008 1.89834 A23 1.89591 -0.00006 -0.00114 0.00070 -0.00045 1.89546 A24 1.91211 0.00025 0.00005 0.00108 0.00113 1.91324 A25 1.92052 -0.00002 0.00057 -0.00087 -0.00031 1.92022 A26 1.92232 -0.00010 0.00052 -0.00061 -0.00009 1.92223 A27 1.91425 -0.00008 0.00053 -0.00071 -0.00019 1.91406 A28 1.89591 -0.00006 -0.00114 0.00070 -0.00045 1.89546 A29 1.89843 0.00001 -0.00052 0.00044 -0.00008 1.89834 A30 1.91211 0.00025 0.00005 0.00108 0.00113 1.91324 A31 1.92052 -0.00002 0.00057 -0.00087 -0.00031 1.92022 A32 1.91425 -0.00008 0.00053 -0.00071 -0.00019 1.91406 A33 1.92232 -0.00010 0.00052 -0.00061 -0.00009 1.92223 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01964 0.00002 0.00020 -0.00042 -0.00023 -1.01987 D3 1.01964 -0.00002 -0.00020 0.00042 0.00023 1.01987 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 2.12195 0.00002 0.00020 -0.00042 -0.00023 2.12172 D6 -2.12195 -0.00002 -0.00020 0.00042 0.00023 -2.12172 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.06294 -0.00011 -0.00042 -0.00132 -0.00174 -1.06467 D9 1.06294 0.00011 0.00042 0.00132 0.00174 1.06467 D10 1.01183 -0.00001 -0.00060 0.00091 0.00031 1.01214 D11 3.09048 -0.00011 -0.00101 -0.00041 -0.00143 3.08906 D12 -1.06683 0.00010 -0.00018 0.00223 0.00204 -1.06478 D13 -1.01183 0.00001 0.00060 -0.00091 -0.00031 -1.01214 D14 1.06683 -0.00010 0.00018 -0.00223 -0.00204 1.06478 D15 -3.09048 0.00011 0.00101 0.00041 0.00143 -3.08906 D16 -1.04835 0.00001 0.00011 -0.00004 0.00007 -1.04828 D17 1.04835 -0.00001 -0.00011 0.00004 -0.00007 1.04828 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13886 -0.00001 0.00036 -0.00072 -0.00036 3.13850 D20 -1.04762 -0.00003 0.00013 -0.00064 -0.00051 -1.04812 D21 1.04562 -0.00002 0.00024 -0.00068 -0.00043 1.04519 D22 1.04762 0.00003 -0.00013 0.00064 0.00051 1.04812 D23 -3.13886 0.00001 -0.00036 0.00072 0.00036 -3.13850 D24 -1.04562 0.00002 -0.00024 0.00068 0.00043 -1.04519 D25 -1.00947 0.00008 0.00403 0.00342 0.00746 -1.00202 D26 -3.09979 0.00013 0.00434 0.00380 0.00814 -3.09165 D27 1.09264 0.00012 0.00437 0.00360 0.00798 1.10061 D28 1.06355 0.00003 0.00322 0.00312 0.00634 1.06989 D29 -1.02676 0.00008 0.00352 0.00350 0.00702 -1.01974 D30 -3.11752 0.00007 0.00356 0.00330 0.00686 -3.11067 D31 -3.14032 -0.00013 0.00337 0.00029 0.00366 -3.13665 D32 1.05256 -0.00008 0.00368 0.00067 0.00435 1.05690 D33 -1.03821 -0.00010 0.00371 0.00047 0.00418 -1.03402 D34 3.09979 -0.00013 -0.00434 -0.00380 -0.00814 3.09165 D35 1.00947 -0.00008 -0.00403 -0.00342 -0.00746 1.00202 D36 -1.09264 -0.00012 -0.00437 -0.00360 -0.00798 -1.10061 D37 1.02676 -0.00008 -0.00352 -0.00350 -0.00702 1.01974 D38 -1.06355 -0.00003 -0.00322 -0.00312 -0.00634 -1.06989 D39 3.11752 -0.00007 -0.00356 -0.00330 -0.00686 3.11067 D40 -1.05256 0.00008 -0.00368 -0.00067 -0.00435 -1.05690 D41 3.14032 0.00013 -0.00337 -0.00029 -0.00366 3.13665 D42 1.03821 0.00010 -0.00371 -0.00047 -0.00418 1.03402 Item Value Threshold Converged? Maximum Force 0.000890 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.014884 0.010000 NO RMS Displacement 0.003931 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201245 0.000000 3 C 2.362261 1.536931 0.000000 4 N 3.694618 2.604329 1.519889 0.000000 5 C 4.819913 3.887385 2.457799 1.512958 0.000000 6 C 4.197436 3.087479 2.491378 1.511982 2.458676 7 C 4.197436 3.087479 2.491378 1.511982 2.458676 8 H 2.021764 1.109138 2.292605 2.791781 4.263794 9 H 2.662620 2.149039 1.093994 2.123132 2.638510 10 H 2.662620 2.149039 1.093994 2.123132 2.638510 11 H 4.930759 4.130543 2.674244 2.132923 1.090867 12 H 4.930759 4.130543 2.674244 2.132923 1.090867 13 H 5.740017 4.712498 3.406267 2.129412 1.091065 14 H 4.310809 3.378316 2.692351 2.130260 2.686392 15 H 5.241732 4.095076 3.429316 2.128053 2.659824 16 H 3.855384 2.756535 2.750856 2.140226 3.411102 17 H 5.241732 4.095076 3.429316 2.128053 2.659824 18 H 4.310809 3.378316 2.692351 2.130260 2.686392 19 H 3.855384 2.756535 2.750856 2.140226 3.411102 6 7 8 9 10 6 C 0.000000 7 C 2.477095 0.000000 8 H 2.936724 2.936724 0.000000 9 H 3.421136 2.705805 2.989599 0.000000 10 H 2.705805 3.421136 2.989599 1.769328 0.000000 11 H 3.406481 2.678417 4.638229 2.385647 2.975851 12 H 2.678417 3.406481 4.638229 2.975851 2.385647 13 H 2.672771 2.672771 4.892587 3.637901 3.637901 14 H 1.091076 3.418551 3.454221 3.671486 2.445965 15 H 1.090949 2.700774 3.824629 4.230122 3.678856 16 H 1.089868 2.705044 2.268613 3.743816 3.104520 17 H 2.700774 1.090949 3.824629 3.678856 4.230122 18 H 3.418551 1.091076 3.454221 2.445965 3.671486 19 H 2.705044 1.089868 2.268613 3.104520 3.743816 11 12 13 14 15 11 H 0.000000 12 H 1.788466 0.000000 13 H 1.788475 1.788475 0.000000 14 H 3.680211 2.442498 3.029344 0.000000 15 H 3.658362 2.996082 2.407453 1.787631 0.000000 16 H 4.242628 3.684348 3.663258 1.788004 1.782787 17 H 2.996082 3.658362 2.407453 3.692825 2.464182 18 H 2.442498 3.680211 3.029344 4.237240 3.692825 19 H 3.684348 4.242628 3.663258 3.698892 3.045624 16 17 18 19 16 H 0.000000 17 H 3.045624 0.000000 18 H 3.698892 1.787631 0.000000 19 H 2.474452 1.782787 1.788004 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.737903 -0.987073 0.000000 2 6 0 -1.536685 -0.979104 0.000000 3 6 0 -0.806769 0.373442 0.000000 4 7 0 0.712599 0.333623 0.000000 5 6 0 1.224343 1.757407 0.000000 6 6 0 1.224343 -0.366524 1.238548 7 6 0 1.224343 -0.366524 -1.238548 8 1 0 -0.941759 -1.915186 0.000000 9 1 0 -1.121404 0.934866 -0.884664 10 1 0 -1.121404 0.934866 0.884664 11 1 0 0.859345 2.264471 -0.894233 12 1 0 0.859345 2.264471 0.894233 13 1 0 2.315193 1.735795 0.000000 14 1 0 0.839674 0.151113 2.118620 15 1 0 2.314742 -0.332485 1.232091 16 1 0 0.889718 -1.403750 1.237226 17 1 0 2.314742 -0.332485 -1.232091 18 1 0 0.839674 0.151113 -2.118620 19 1 0 0.889718 -1.403750 -1.237226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373739 1.5287506 1.5127548 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.7599876678 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') 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') SCF Done: E(RB+HF-LYP) = -327.459625222 A.U. after 8 cycles Convg = 0.6802D-08 -V/T = 2.0097 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000292015 RMS 0.000058629 Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.39D-01 RLast= 2.82D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00230 0.00230 0.00247 0.00267 0.01385 Eigenvalues --- 0.01385 0.03913 0.04785 0.04906 0.04926 Eigenvalues --- 0.05484 0.05761 0.05778 0.05820 0.05851 Eigenvalues --- 0.05865 0.05935 0.10321 0.13308 0.14321 Eigenvalues --- 0.14433 0.14657 0.15875 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16063 Eigenvalues --- 0.16661 0.21319 0.25370 0.27593 0.30975 Eigenvalues --- 0.31426 0.32728 0.33558 0.34166 0.34248 Eigenvalues --- 0.34300 0.34314 0.34331 0.34390 0.34397 Eigenvalues --- 0.34428 0.34442 0.34587 0.35301 0.47273 Eigenvalues --- 0.929231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.02229 0.01038 -0.04661 0.01476 -0.00082 Cosine: 0.969 > 0.500 Length: 1.114 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00070959 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27002 -0.00001 0.00011 -0.00013 -0.00002 2.27000 R2 2.90438 0.00016 -0.00003 0.00071 0.00067 2.90505 R3 2.09597 -0.00026 -0.00007 -0.00051 -0.00058 2.09539 R4 2.87217 -0.00029 -0.00016 -0.00083 -0.00099 2.87119 R5 2.06735 -0.00001 0.00002 -0.00005 -0.00004 2.06731 R6 2.06735 -0.00001 0.00002 -0.00005 -0.00004 2.06731 R7 2.85908 0.00001 0.00001 -0.00007 -0.00007 2.85901 R8 2.85723 -0.00015 -0.00003 -0.00047 -0.00050 2.85673 R9 2.85723 -0.00015 -0.00003 -0.00047 -0.00050 2.85673 R10 2.06144 0.00002 0.00002 0.00006 0.00008 2.06152 R11 2.06144 0.00002 0.00002 0.00006 0.00008 2.06152 R12 2.06181 -0.00000 0.00003 -0.00002 0.00001 2.06182 R13 2.06183 0.00002 0.00002 0.00005 0.00007 2.06191 R14 2.06160 0.00000 0.00003 -0.00002 0.00000 2.06160 R15 2.05955 0.00005 0.00004 0.00008 0.00012 2.05967 R16 2.06160 0.00000 0.00003 -0.00002 0.00000 2.06160 R17 2.06183 0.00002 0.00002 0.00005 0.00007 2.06191 R18 2.05955 0.00005 0.00004 0.00008 0.00012 2.05967 A1 2.07230 0.00004 0.00009 0.00027 0.00036 2.07267 A2 2.13031 0.00002 -0.00012 0.00020 0.00008 2.13039 A3 2.08057 -0.00007 0.00003 -0.00047 -0.00045 2.08013 A4 2.03947 -0.00019 -0.00035 -0.00044 -0.00079 2.03867 A5 1.89129 0.00003 -0.00001 -0.00008 -0.00009 1.89120 A6 1.89129 0.00003 -0.00001 -0.00008 -0.00009 1.89120 A7 1.87648 0.00007 0.00021 0.00015 0.00036 1.87684 A8 1.87648 0.00007 0.00021 0.00015 0.00036 1.87684 A9 1.88372 -0.00002 -0.00001 0.00036 0.00034 1.88406 A10 1.88964 0.00001 0.00017 -0.00003 0.00014 1.88978 A11 1.92887 -0.00002 0.00000 -0.00013 -0.00013 1.92874 A12 1.92887 -0.00002 0.00000 -0.00013 -0.00013 1.92874 A13 1.89789 0.00001 -0.00005 0.00013 0.00008 1.89797 A14 1.89789 0.00001 -0.00005 0.00013 0.00008 1.89797 A15 1.91987 -0.00000 -0.00007 0.00004 -0.00003 1.91984 A16 1.90102 0.00005 0.00023 0.00006 0.00029 1.90132 A17 1.90102 0.00005 0.00023 0.00006 0.00029 1.90132 A18 1.89603 0.00004 0.00016 0.00008 0.00024 1.89628 A19 1.92193 -0.00005 -0.00019 -0.00014 -0.00033 1.92161 A20 1.92169 -0.00004 -0.00021 -0.00003 -0.00024 1.92145 A21 1.92169 -0.00004 -0.00021 -0.00003 -0.00024 1.92145 A22 1.89834 0.00002 0.00017 -0.00007 0.00009 1.89844 A23 1.89546 0.00000 0.00030 -0.00035 -0.00005 1.89542 A24 1.91324 0.00004 0.00008 0.00028 0.00036 1.91359 A25 1.92022 -0.00001 -0.00018 0.00012 -0.00005 1.92016 A26 1.92223 -0.00003 -0.00019 -0.00004 -0.00022 1.92201 A27 1.91406 -0.00002 -0.00018 0.00006 -0.00012 1.91394 A28 1.89546 0.00000 0.00030 -0.00035 -0.00005 1.89542 A29 1.89834 0.00002 0.00017 -0.00007 0.00009 1.89844 A30 1.91324 0.00004 0.00008 0.00028 0.00036 1.91359 A31 1.92022 -0.00001 -0.00018 0.00012 -0.00005 1.92016 A32 1.91406 -0.00002 -0.00018 0.00006 -0.00012 1.91394 A33 1.92223 -0.00003 -0.00019 -0.00004 -0.00022 1.92201 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01987 -0.00001 0.00002 -0.00017 -0.00015 -1.02002 D3 1.01987 0.00001 -0.00002 0.00017 0.00015 1.02002 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12172 -0.00001 0.00002 -0.00017 -0.00015 2.12157 D6 -2.12172 0.00001 -0.00002 0.00017 0.00015 -2.12157 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.06467 0.00001 0.00004 0.00006 0.00011 -1.06457 D9 1.06467 -0.00001 -0.00004 -0.00006 -0.00011 1.06457 D10 1.01214 0.00003 0.00010 0.00028 0.00038 1.01251 D11 3.08906 0.00004 0.00014 0.00035 0.00048 3.08954 D12 -1.06478 0.00001 0.00005 0.00022 0.00027 -1.06451 D13 -1.01214 -0.00003 -0.00010 -0.00028 -0.00038 -1.01251 D14 1.06478 -0.00001 -0.00005 -0.00022 -0.00027 1.06451 D15 -3.08906 -0.00004 -0.00014 -0.00035 -0.00048 -3.08954 D16 -1.04828 0.00000 -0.00002 0.00005 0.00002 -1.04826 D17 1.04828 -0.00000 0.00002 -0.00005 -0.00002 1.04826 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13850 0.00001 -0.00010 0.00015 0.00005 3.13855 D20 -1.04812 0.00000 -0.00005 0.00005 0.00000 -1.04812 D21 1.04519 0.00000 -0.00007 0.00010 0.00003 1.04522 D22 1.04812 -0.00000 0.00005 -0.00005 -0.00000 1.04812 D23 -3.13850 -0.00001 0.00010 -0.00015 -0.00005 -3.13855 D24 -1.04519 -0.00000 0.00007 -0.00010 -0.00003 -1.04522 D25 -1.00202 -0.00002 -0.00073 0.00050 -0.00024 -1.00225 D26 -3.09165 -0.00002 -0.00080 0.00060 -0.00020 -3.09185 D27 1.10061 -0.00002 -0.00081 0.00058 -0.00023 1.10038 D28 1.06989 -0.00000 -0.00056 0.00047 -0.00009 1.06980 D29 -1.01974 -0.00000 -0.00062 0.00057 -0.00006 -1.01980 D30 -3.11067 -0.00000 -0.00063 0.00054 -0.00009 -3.11075 D31 -3.13665 0.00002 -0.00069 0.00073 0.00004 -3.13661 D32 1.05690 0.00001 -0.00076 0.00083 0.00007 1.05697 D33 -1.03402 0.00001 -0.00077 0.00081 0.00004 -1.03398 D34 3.09165 0.00002 0.00080 -0.00060 0.00020 3.09185 D35 1.00202 0.00002 0.00073 -0.00050 0.00024 1.00225 D36 -1.10061 0.00002 0.00081 -0.00058 0.00023 -1.10038 D37 1.01974 0.00000 0.00062 -0.00057 0.00006 1.01980 D38 -1.06989 0.00000 0.00056 -0.00047 0.00009 -1.06980 D39 3.11067 0.00000 0.00063 -0.00054 0.00009 3.11075 D40 -1.05690 -0.00001 0.00076 -0.00083 -0.00007 -1.05697 D41 3.13665 -0.00002 0.00069 -0.00073 -0.00004 3.13661 D42 1.03402 -0.00001 0.00077 -0.00081 -0.00004 1.03398 Item Value Threshold Converged? Maximum Force 0.000292 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.003204 0.010000 YES RMS Displacement 0.000710 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5369 -DE/DX = 0.0002 ! ! R3 R(2,8) 1.1091 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.5199 -DE/DX = -0.0003 ! ! R5 R(3,9) 1.094 -DE/DX = 0.0 ! ! R6 R(3,10) 1.094 -DE/DX = 0.0 ! ! R7 R(4,5) 1.513 -DE/DX = 0.0 ! ! R8 R(4,6) 1.512 -DE/DX = -0.0002 ! ! R9 R(4,7) 1.512 -DE/DX = -0.0002 ! ! R10 R(5,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0911 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0909 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0899 -DE/DX = 0.0 ! ! R16 R(7,17) 1.0909 -DE/DX = 0.0 ! ! R17 R(7,18) 1.0911 -DE/DX = 0.0 ! ! R18 R(7,19) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.7341 -DE/DX = 0.0 ! ! A2 A(1,2,8) 122.0578 -DE/DX = 0.0 ! ! A3 A(3,2,8) 119.2081 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 116.8528 -DE/DX = -0.0002 ! ! A5 A(2,3,9) 108.3628 -DE/DX = 0.0 ! ! A6 A(2,3,10) 108.3628 -DE/DX = 0.0 ! ! A7 A(4,3,9) 107.5146 -DE/DX = 0.0001 ! ! A8 A(4,3,10) 107.5146 -DE/DX = 0.0001 ! ! A9 A(9,3,10) 107.9295 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.2685 -DE/DX = 0.0 ! ! A11 A(3,4,6) 110.5163 -DE/DX = 0.0 ! ! A12 A(3,4,7) 110.5163 -DE/DX = 0.0 ! ! A13 A(5,4,6) 108.7411 -DE/DX = 0.0 ! ! A14 A(5,4,7) 108.7411 -DE/DX = 0.0 ! ! A15 A(6,4,7) 110.0006 -DE/DX = 0.0 ! ! A16 A(4,5,11) 108.9205 -DE/DX = 0.0001 ! ! A17 A(4,5,12) 108.9205 -DE/DX = 0.0001 ! ! A18 A(4,5,13) 108.6347 -DE/DX = 0.0 ! ! A19 A(11,5,12) 110.1186 -DE/DX = -0.0001 ! ! A20 A(11,5,13) 110.1046 -DE/DX = 0.0 ! ! A21 A(12,5,13) 110.1046 -DE/DX = 0.0 ! ! A22 A(4,6,14) 108.767 -DE/DX = 0.0 ! ! A23 A(4,6,15) 108.602 -DE/DX = 0.0 ! ! A24 A(4,6,16) 109.6205 -DE/DX = 0.0 ! ! A25 A(14,6,15) 110.0203 -DE/DX = 0.0 ! ! A26 A(14,6,16) 110.1356 -DE/DX = 0.0 ! ! A27 A(15,6,16) 109.6677 -DE/DX = 0.0 ! ! A28 A(4,7,17) 108.602 -DE/DX = 0.0 ! ! A29 A(4,7,18) 108.767 -DE/DX = 0.0 ! ! A30 A(4,7,19) 109.6205 -DE/DX = 0.0 ! ! A31 A(17,7,18) 110.0203 -DE/DX = 0.0 ! ! A32 A(17,7,19) 109.6677 -DE/DX = 0.0 ! ! A33 A(18,7,19) 110.1356 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,9) -58.4343 -DE/DX = 0.0 ! ! D3 D(1,2,3,10) 58.4343 -DE/DX = 0.0 ! ! D4 D(8,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(8,2,3,9) 121.5657 -DE/DX = 0.0 ! ! D6 D(8,2,3,10) -121.5657 -DE/DX = 0.0 ! ! D7 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,3,4,6) -61.0013 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 61.0013 -DE/DX = 0.0 ! ! D10 D(9,3,4,5) 57.9912 -DE/DX = 0.0 ! ! D11 D(9,3,4,6) 176.9899 -DE/DX = 0.0 ! ! D12 D(9,3,4,7) -61.0075 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -57.9912 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) 61.0075 -DE/DX = 0.0 ! ! D15 D(10,3,4,7) -176.9899 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -60.0621 -DE/DX = 0.0 ! ! D17 D(3,4,5,12) 60.0621 -DE/DX = 0.0 ! ! D18 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D19 D(6,4,5,11) 179.8227 -DE/DX = 0.0 ! ! D20 D(6,4,5,12) -60.0531 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 59.8848 -DE/DX = 0.0 ! ! D22 D(7,4,5,11) 60.0531 -DE/DX = 0.0 ! ! D23 D(7,4,5,12) -179.8227 -DE/DX = 0.0 ! ! D24 D(7,4,5,13) -59.8848 -DE/DX = 0.0 ! ! D25 D(3,4,6,14) -57.4114 -DE/DX = 0.0 ! ! D26 D(3,4,6,15) -177.1385 -DE/DX = 0.0 ! ! D27 D(3,4,6,16) 63.0603 -DE/DX = 0.0 ! ! D28 D(5,4,6,14) 61.3002 -DE/DX = 0.0 ! ! D29 D(5,4,6,15) -58.4269 -DE/DX = 0.0 ! ! D30 D(5,4,6,16) -178.2281 -DE/DX = 0.0 ! ! D31 D(7,4,6,14) -179.7168 -DE/DX = 0.0 ! ! D32 D(7,4,6,15) 60.5561 -DE/DX = 0.0 ! ! D33 D(7,4,6,16) -59.2451 -DE/DX = 0.0 ! ! D34 D(3,4,7,17) 177.1385 -DE/DX = 0.0 ! ! D35 D(3,4,7,18) 57.4114 -DE/DX = 0.0 ! ! D36 D(3,4,7,19) -63.0603 -DE/DX = 0.0 ! ! D37 D(5,4,7,17) 58.4269 -DE/DX = 0.0 ! ! D38 D(5,4,7,18) -61.3002 -DE/DX = 0.0 ! ! D39 D(5,4,7,19) 178.2281 -DE/DX = 0.0 ! ! D40 D(6,4,7,17) -60.5561 -DE/DX = 0.0 ! ! D41 D(6,4,7,18) 179.7168 -DE/DX = 0.0 ! ! D42 D(6,4,7,19) 59.2451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201245 0.000000 3 C 2.362261 1.536931 0.000000 4 N 3.694618 2.604329 1.519889 0.000000 5 C 4.819913 3.887385 2.457799 1.512958 0.000000 6 C 4.197436 3.087479 2.491378 1.511982 2.458676 7 C 4.197436 3.087479 2.491378 1.511982 2.458676 8 H 2.021764 1.109138 2.292605 2.791781 4.263794 9 H 2.662620 2.149039 1.093994 2.123132 2.638510 10 H 2.662620 2.149039 1.093994 2.123132 2.638510 11 H 4.930759 4.130543 2.674244 2.132923 1.090867 12 H 4.930759 4.130543 2.674244 2.132923 1.090867 13 H 5.740017 4.712498 3.406267 2.129412 1.091065 14 H 4.310809 3.378316 2.692351 2.130260 2.686392 15 H 5.241732 4.095076 3.429316 2.128053 2.659824 16 H 3.855384 2.756535 2.750856 2.140226 3.411102 17 H 5.241732 4.095076 3.429316 2.128053 2.659824 18 H 4.310809 3.378316 2.692351 2.130260 2.686392 19 H 3.855384 2.756535 2.750856 2.140226 3.411102 6 7 8 9 10 6 C 0.000000 7 C 2.477095 0.000000 8 H 2.936724 2.936724 0.000000 9 H 3.421136 2.705805 2.989599 0.000000 10 H 2.705805 3.421136 2.989599 1.769328 0.000000 11 H 3.406481 2.678417 4.638229 2.385647 2.975851 12 H 2.678417 3.406481 4.638229 2.975851 2.385647 13 H 2.672771 2.672771 4.892587 3.637901 3.637901 14 H 1.091076 3.418551 3.454221 3.671486 2.445965 15 H 1.090949 2.700774 3.824629 4.230122 3.678856 16 H 1.089868 2.705044 2.268613 3.743816 3.104520 17 H 2.700774 1.090949 3.824629 3.678856 4.230122 18 H 3.418551 1.091076 3.454221 2.445965 3.671486 19 H 2.705044 1.089868 2.268613 3.104520 3.743816 11 12 13 14 15 11 H 0.000000 12 H 1.788466 0.000000 13 H 1.788475 1.788475 0.000000 14 H 3.680211 2.442498 3.029344 0.000000 15 H 3.658362 2.996082 2.407453 1.787631 0.000000 16 H 4.242628 3.684348 3.663258 1.788004 1.782787 17 H 2.996082 3.658362 2.407453 3.692825 2.464182 18 H 2.442498 3.680211 3.029344 4.237240 3.692825 19 H 3.684348 4.242628 3.663258 3.698892 3.045624 16 17 18 19 16 H 0.000000 17 H 3.045624 0.000000 18 H 3.698892 1.787631 0.000000 19 H 2.474452 1.782787 1.788004 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.737903 -0.987073 0.000000 2 6 0 -1.536685 -0.979104 0.000000 3 6 0 -0.806769 0.373442 0.000000 4 7 0 0.712599 0.333623 0.000000 5 6 0 1.224343 1.757407 0.000000 6 6 0 1.224343 -0.366524 1.238548 7 6 0 1.224343 -0.366524 -1.238548 8 1 0 -0.941759 -1.915186 0.000000 9 1 0 -1.121404 0.934866 -0.884664 10 1 0 -1.121404 0.934866 0.884664 11 1 0 0.859345 2.264471 -0.894233 12 1 0 0.859345 2.264471 0.894233 13 1 0 2.315193 1.735795 0.000000 14 1 0 0.839674 0.151113 2.118620 15 1 0 2.314742 -0.332485 1.232091 16 1 0 0.889718 -1.403750 1.237226 17 1 0 2.314742 -0.332485 -1.232091 18 1 0 0.839674 0.151113 -2.118620 19 1 0 0.889718 -1.403750 -1.237226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373739 1.5287506 1.5127548 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.32186 -14.65864 -10.45589 -10.43072 -10.42335 Alpha occ. eigenvalues -- -10.42334 -10.42212 -1.22292 -1.20369 -0.94992 Alpha occ. eigenvalues -- -0.93554 -0.93400 -0.83057 -0.76918 -0.72116 Alpha occ. eigenvalues -- -0.71111 -0.69318 -0.64156 -0.63623 -0.61285 Alpha occ. eigenvalues -- -0.60380 -0.59484 -0.59089 -0.58955 -0.58946 Alpha occ. eigenvalues -- -0.58374 -0.53599 -0.42623 Alpha virt. eigenvalues -- -0.19976 -0.13488 -0.08678 -0.07724 -0.07596 Alpha virt. eigenvalues -- -0.07343 -0.05605 -0.03650 -0.03090 -0.02093 Alpha virt. eigenvalues -- -0.01948 -0.01292 0.00093 0.01163 0.02731 Alpha virt. eigenvalues -- 0.03763 0.03875 0.10946 0.12647 0.28485 Alpha virt. eigenvalues -- 0.28881 0.28981 0.29291 0.32225 0.37648 Alpha virt. eigenvalues -- 0.41374 0.43256 0.44822 0.48910 0.52364 Alpha virt. eigenvalues -- 0.53657 0.54999 0.57455 0.58616 0.63505 Alpha virt. eigenvalues -- 0.64438 0.66612 0.68732 0.69052 0.70179 Alpha virt. eigenvalues -- 0.71267 0.71633 0.72731 0.74224 0.75682 Alpha virt. eigenvalues -- 0.76632 0.77252 0.78431 0.78616 0.80696 Alpha virt. eigenvalues -- 0.83246 0.86710 0.90814 0.93785 1.10736 Alpha virt. eigenvalues -- 1.15049 1.27480 1.30698 1.33361 1.35570 Alpha virt. eigenvalues -- 1.38121 1.44536 1.50884 1.50968 1.55866 Alpha virt. eigenvalues -- 1.59489 1.61591 1.65526 1.67729 1.67766 Alpha virt. eigenvalues -- 1.73948 1.81106 1.83485 1.88049 1.88213 Alpha virt. eigenvalues -- 1.90827 1.91554 1.99521 2.00646 2.03151 Alpha virt. eigenvalues -- 2.03249 2.03989 2.04310 2.06532 2.16734 Alpha virt. eigenvalues -- 2.24779 2.33265 2.40988 2.43293 2.48510 Alpha virt. eigenvalues -- 2.50701 2.53069 2.72844 2.81295 3.65856 Alpha virt. eigenvalues -- 3.86188 3.98832 4.08346 4.10025 4.15545 Alpha virt. eigenvalues -- 4.24953 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.311374 2 C 0.249099 3 C -0.238541 4 N -0.373679 5 C -0.332621 6 C -0.342790 7 C -0.342790 8 H 0.154015 9 H 0.244401 10 H 0.244401 11 H 0.227463 12 H 0.227463 13 H 0.225951 14 H 0.228802 15 H 0.229096 16 H 0.226603 17 H 0.229096 18 H 0.228802 19 H 0.226603 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.311374 2 C 0.403114 3 C 0.250261 4 N -0.373679 5 C 0.348256 6 C 0.341711 7 C 0.341711 8 H 0.000000 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= 1.00000 Electronic spatial extent (au): = 893.7975 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2747 Y= 1.7909 Z= -0.0000 Tot= 5.5704 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H12N1O1(1+)\MILO\10-Jan-2007 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\betaine_aldehyde_3855\\1,1\O,2. 7013404488,1.0831364797,0.\C,1.5011525854,1.0327555831,0.\C,0.81945243 61,-0.3447205151,0.\N,-0.7003737848,-0.3585782624,0.\C,-1.1615224386,- 1.7995445136,0.\C,-1.2365216429,0.3230625424,1.2385475136\C,-1.2365216 429,0.3230625424,-1.2385475136\H,0.873543515,1.9472465061,0.\H,1.15371 65139,-0.894684608,-0.8846639262\H,1.1537165139,-0.894684608,0.8846639 262\H,-0.7788472214,-2.2934039986,-0.894232765\H,-0.7788472214,-2.2934 039986,0.894232765\H,-2.2524558615,-1.8164659168,0.\H,-0.8338140285,-0 .1806687106,2.1186198209\H,-2.3250385753,0.2505403834,1.2320909162\H,- 0.9387319555,1.3714577207,1.2372260072\H,-2.3250385753,0.2505403834,-1 .2320909162\H,-0.8338140285,-0.1806687106,-2.1186198209\H,-0.938731955 5,1.3714577207,-1.2372260072\\Version=IA64L-G03RevC.02\State=1-A'\HF=- 327.4596252\RMSD=6.802e-09\RMSF=1.035e-04\Dipole=-2.0490363,-0.777425, 0.\PG=CS [SG(C3H2N1O1),X(C2H10)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 1 minutes 49.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:46:17 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-7807.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8097. 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_aldehyde_3855 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 O,0,2.7013404488,1.0831364797,0. C,0,1.5011525854,1.0327555831,0. C,0,0.8194524361,-0.3447205151,0. N,0,-0.7003737848,-0.3585782624,0. C,0,-1.1615224386,-1.7995445136,0. C,0,-1.2365216429,0.3230625424,1.2385475136 C,0,-1.2365216429,0.3230625424,-1.2385475136 H,0,0.873543515,1.9472465061,0. H,0,1.1537165139,-0.894684608,-0.8846639262 H,0,1.1537165139,-0.894684608,0.8846639262 H,0,-0.7788472214,-2.2934039986,-0.894232765 H,0,-0.7788472214,-2.2934039986,0.894232765 H,0,-2.2524558615,-1.8164659168,0. H,0,-0.8338140285,-0.1806687106,2.1186198209 H,0,-2.3250385753,0.2505403834,1.2320909162 H,0,-0.9387319555,1.3714577207,1.2372260072 H,0,-2.3250385753,0.2505403834,-1.2320909162 H,0,-0.8338140285,-0.1806687106,-2.1186198209 H,0,-0.9387319555,1.3714577207,-1.2372260072 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201245 0.000000 3 C 2.362261 1.536931 0.000000 4 N 3.694618 2.604329 1.519889 0.000000 5 C 4.819913 3.887385 2.457799 1.512958 0.000000 6 C 4.197436 3.087479 2.491378 1.511982 2.458676 7 C 4.197436 3.087479 2.491378 1.511982 2.458676 8 H 2.021764 1.109138 2.292605 2.791781 4.263794 9 H 2.662620 2.149039 1.093994 2.123132 2.638510 10 H 2.662620 2.149039 1.093994 2.123132 2.638510 11 H 4.930759 4.130543 2.674244 2.132923 1.090867 12 H 4.930759 4.130543 2.674244 2.132923 1.090867 13 H 5.740017 4.712498 3.406267 2.129412 1.091065 14 H 4.310809 3.378316 2.692351 2.130260 2.686392 15 H 5.241732 4.095076 3.429316 2.128053 2.659824 16 H 3.855384 2.756535 2.750856 2.140226 3.411102 17 H 5.241732 4.095076 3.429316 2.128053 2.659824 18 H 4.310809 3.378316 2.692351 2.130260 2.686392 19 H 3.855384 2.756535 2.750856 2.140226 3.411102 6 7 8 9 10 6 C 0.000000 7 C 2.477095 0.000000 8 H 2.936724 2.936724 0.000000 9 H 3.421136 2.705805 2.989599 0.000000 10 H 2.705805 3.421136 2.989599 1.769328 0.000000 11 H 3.406481 2.678417 4.638229 2.385647 2.975851 12 H 2.678417 3.406481 4.638229 2.975851 2.385647 13 H 2.672771 2.672771 4.892587 3.637901 3.637901 14 H 1.091076 3.418551 3.454221 3.671486 2.445965 15 H 1.090949 2.700774 3.824629 4.230122 3.678856 16 H 1.089868 2.705044 2.268613 3.743816 3.104520 17 H 2.700774 1.090949 3.824629 3.678856 4.230122 18 H 3.418551 1.091076 3.454221 2.445965 3.671486 19 H 2.705044 1.089868 2.268613 3.104520 3.743816 11 12 13 14 15 11 H 0.000000 12 H 1.788466 0.000000 13 H 1.788475 1.788475 0.000000 14 H 3.680211 2.442498 3.029344 0.000000 15 H 3.658362 2.996082 2.407453 1.787631 0.000000 16 H 4.242628 3.684348 3.663258 1.788004 1.782787 17 H 2.996082 3.658362 2.407453 3.692825 2.464182 18 H 2.442498 3.680211 3.029344 4.237240 3.692825 19 H 3.684348 4.242628 3.663258 3.698892 3.045624 16 17 18 19 16 H 0.000000 17 H 3.045624 0.000000 18 H 3.698892 1.787631 0.000000 19 H 2.474452 1.782787 1.788004 0.000000 Framework group CS[SG(C3H2NO),X(C2H10)] Deg. of freedom 29 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.737903 -0.987073 0.000000 2 6 0 -1.536685 -0.979104 0.000000 3 6 0 -0.806769 0.373442 0.000000 4 7 0 0.712599 0.333623 0.000000 5 6 0 1.224343 1.757407 0.000000 6 6 0 1.224343 -0.366524 1.238548 7 6 0 1.224343 -0.366524 -1.238548 8 1 0 -0.941759 -1.915186 0.000000 9 1 0 -1.121404 0.934866 -0.884664 10 1 0 -1.121404 0.934866 0.884664 11 1 0 0.859345 2.264471 -0.894233 12 1 0 0.859345 2.264471 0.894233 13 1 0 2.315193 1.735795 0.000000 14 1 0 0.839674 0.151113 2.118620 15 1 0 2.314742 -0.332485 1.232091 16 1 0 0.889718 -1.403750 1.237226 17 1 0 2.314742 -0.332485 -1.232091 18 1 0 0.839674 0.151113 -2.118620 19 1 0 0.889718 -1.403750 -1.237226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373739 1.5287506 1.5127548 123 basis functions, 177 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.7599876678 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') 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) = -325.336370870 A.U. after 11 cycles Convg = 0.3544D-08 -V/T = 2.0096 S**2 = 0.0000 NROrb= 123 NOA= 28 NOB= 28 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 O Isotropic = -373.1660 Anisotropy = 1187.7933 XX= -1095.6810 YX= 8.5364 ZX= 0.0000 XY= -55.8701 YY= -442.5132 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 418.6961 Eigenvalues: -1096.5374 -441.6568 418.6961 2 C Isotropic = 39.8571 Anisotropy = 121.8608 XX= 49.8503 YX= -4.3495 ZX= 0.0000 XY= 4.2561 YY= -51.3766 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 121.0976 Eigenvalues: -51.3766 49.8503 121.0976 3 C Isotropic = 141.5594 Anisotropy = 45.4152 XX= 170.4873 YX= 4.7494 ZX= 0.0000 XY= 10.7758 YY= 127.1623 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 127.0284 Eigenvalues: 125.8135 127.0284 171.8361 4 N Isotropic = 230.4310 Anisotropy = 4.7126 XX= 233.1900 YX= -1.4320 ZX= 0.0000 XY= -1.0231 YY= 229.6356 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 228.4675 Eigenvalues: 228.4675 229.2529 233.5727 5 C Isotropic = 152.1143 Anisotropy = 79.9077 XX= 136.2794 YX= 24.9666 ZX= -0.0000 XY= 25.9046 YY= 196.0242 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 124.0394 Eigenvalues: 124.0394 126.9175 205.3861 6 C Isotropic = 156.9530 Anisotropy = 72.4257 XX= 140.2192 YX= -13.4316 ZX= 18.7565 XY= -12.6120 YY= 145.4995 ZY= -25.7417 XZ= 16.3423 YZ= -26.4733 ZZ= 185.1403 Eigenvalues: 129.1340 136.4882 205.2368 7 C Isotropic = 156.9530 Anisotropy = 72.4257 XX= 140.2192 YX= -13.4316 ZX= -18.7565 XY= -12.6120 YY= 145.4995 ZY= 25.7417 XZ= -16.3423 YZ= 26.4733 ZZ= 185.1403 Eigenvalues: 129.1340 136.4882 205.2368 8 H Isotropic = 21.7784 Anisotropy = 3.9793 XX= 21.8270 YX= -0.5053 ZX= 0.0000 XY= 3.8297 YY= 23.3703 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1378 Eigenvalues: 20.1378 20.7660 24.4312 9 H Isotropic = 28.0152 Anisotropy = 8.2884 XX= 31.4268 YX= -1.8977 ZX= 3.1834 XY= -1.3281 YY= 25.4890 ZY= -1.9423 XZ= 2.3032 YZ= -2.6914 ZZ= 27.1298 Eigenvalues: 23.8388 26.6660 33.5408 10 H Isotropic = 28.0152 Anisotropy = 8.2884 XX= 31.4268 YX= -1.8977 ZX= -3.1834 XY= -1.3281 YY= 25.4890 ZY= 1.9423 XZ= -2.3032 YZ= 2.6914 ZZ= 27.1298 Eigenvalues: 23.8388 26.6660 33.5408 11 H Isotropic = 28.5306 Anisotropy = 10.5089 XX= 24.8957 YX= 0.7756 ZX= 0.0471 XY= 0.0199 YY= 33.2007 ZY= -5.3027 XZ= 0.5395 YZ= -3.3550 ZZ= 27.4952 Eigenvalues: 24.5606 25.4946 35.5365 12 H Isotropic = 28.5306 Anisotropy = 10.5089 XX= 24.8957 YX= 0.7756 ZX= -0.0471 XY= 0.0199 YY= 33.2007 ZY= 5.3027 XZ= -0.5395 YZ= 3.3550 ZZ= 27.4952 Eigenvalues: 24.5606 25.4946 35.5365 13 H Isotropic = 28.5336 Anisotropy = 10.2447 XX= 31.8410 YX= 3.3820 ZX= -0.0000 XY= 6.0370 YY= 29.0667 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.6931 Eigenvalues: 24.6931 25.5443 35.3634 14 H Isotropic = 28.6745 Anisotropy = 11.0006 XX= 24.8395 YX= -0.6904 ZX= 0.0787 XY= -0.4843 YY= 25.1831 ZY= -0.9133 XZ= -0.6081 YZ= 1.1004 ZZ= 36.0009 Eigenvalues: 24.3972 25.6180 36.0083 15 H Isotropic = 28.5312 Anisotropy = 10.0213 XX= 31.9254 YX= -1.5903 ZX= 2.9962 XY= -2.7400 YY= 25.5762 ZY= -1.9466 XZ= 4.8548 YZ= -1.8171 ZZ= 28.0920 Eigenvalues: 24.5693 25.8123 35.2121 16 H Isotropic = 28.0543 Anisotropy = 10.6323 XX= 24.1232 YX= 0.3956 ZX= 0.3597 XY= 0.9588 YY= 32.1705 ZY= -3.6069 XZ= 1.1879 YZ= -5.6869 ZZ= 27.8690 Eigenvalues: 23.4217 25.5987 35.1424 17 H Isotropic = 28.5312 Anisotropy = 10.0213 XX= 31.9254 YX= -1.5903 ZX= -2.9962 XY= -2.7400 YY= 25.5762 ZY= 1.9466 XZ= -4.8548 YZ= 1.8171 ZZ= 28.0920 Eigenvalues: 24.5693 25.8123 35.2121 18 H Isotropic = 28.6745 Anisotropy = 11.0006 XX= 24.8395 YX= -0.6904 ZX= -0.0787 XY= -0.4843 YY= 25.1831 ZY= 0.9133 XZ= 0.6081 YZ= -1.1004 ZZ= 36.0009 Eigenvalues: 24.3972 25.6180 36.0083 19 H Isotropic = 28.0543 Anisotropy = 10.6323 XX= 24.1232 YX= 0.3956 ZX= -0.3597 XY= 0.9588 YY= 32.1705 ZY= 3.6069 XZ= -1.1879 YZ= 5.6869 ZZ= 27.8690 Eigenvalues: 23.4217 25.5987 35.1424 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') 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 -- -19.29690 -14.65716 -10.44677 -10.42284 -10.41473 Alpha occ. eigenvalues -- -10.41447 -10.41373 -1.27567 -1.24321 -0.97678 Alpha occ. eigenvalues -- -0.95829 -0.95715 -0.84859 -0.78336 -0.74172 Alpha occ. eigenvalues -- -0.72804 -0.70992 -0.65335 -0.64962 -0.62164 Alpha occ. eigenvalues -- -0.61362 -0.60326 -0.59697 -0.59666 -0.59637 Alpha occ. eigenvalues -- -0.59060 -0.54924 -0.43195 Alpha virt. eigenvalues -- -0.18606 -0.11814 -0.06199 -0.05537 -0.05202 Alpha virt. eigenvalues -- -0.05130 -0.03028 0.00057 0.00147 0.00549 Alpha virt. eigenvalues -- 0.00618 0.01843 0.02753 0.04149 0.05649 Alpha virt. eigenvalues -- 0.06728 0.06740 0.14242 0.19989 0.43416 Alpha virt. eigenvalues -- 0.43998 0.44940 0.45005 0.47636 0.52649 Alpha virt. eigenvalues -- 0.58876 0.60522 0.61773 0.62923 0.67531 Alpha virt. eigenvalues -- 0.72699 0.78044 0.78502 0.79031 0.80446 Alpha virt. eigenvalues -- 0.83598 0.85675 0.87741 0.89587 0.89669 Alpha virt. eigenvalues -- 0.90746 0.94475 0.95688 0.97352 0.98149 Alpha virt. eigenvalues -- 0.98966 1.15340 1.19437 1.24675 1.28481 Alpha virt. eigenvalues -- 1.30255 1.38582 1.44490 1.52248 1.70402 Alpha virt. eigenvalues -- 1.72646 1.76055 1.76060 1.76276 1.77361 Alpha virt. eigenvalues -- 1.79255 1.83983 1.84191 1.84271 1.84686 Alpha virt. eigenvalues -- 1.90256 1.91740 1.93561 2.03451 2.07282 Alpha virt. eigenvalues -- 2.09875 2.13255 2.15998 2.17839 2.18888 Alpha virt. eigenvalues -- 2.19105 2.21091 2.30707 2.34369 2.35584 Alpha virt. eigenvalues -- 2.37716 2.40727 2.48633 2.49806 2.53754 Alpha virt. eigenvalues -- 2.58284 2.59497 2.61005 2.61427 2.66605 Alpha virt. eigenvalues -- 2.76323 2.83716 2.84175 3.00301 3.11835 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.360578 2 C 0.322619 3 C -0.226663 4 N -0.675284 5 C -0.253588 6 C -0.257213 7 C -0.257213 8 H 0.147587 9 H 0.265087 10 H 0.265087 11 H 0.225667 12 H 0.225667 13 H 0.223900 14 H 0.226494 15 H 0.228275 16 H 0.222692 17 H 0.228275 18 H 0.226494 19 H 0.222692 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.360578 2 C 0.470207 3 C 0.303510 4 N -0.675284 5 C 0.421647 6 C 0.420248 7 C 0.420248 8 H 0.000000 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= 1.00000 Electronic spatial extent (au): = 893.9584 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2242 Y= 1.8497 Z= -0.0000 Tot= 5.5420 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H12N1O1(1+)\MILO\10-Jan-2007\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\betaine_aldehyde _3855\\1,1\O,0,2.7013404488,1.0831364797,0.\C,0,1.5011525854,1.0327555 831,0.\C,0,0.8194524361,-0.3447205151,0.\N,0,-0.7003737848,-0.35857826 24,0.\C,0,-1.1615224386,-1.7995445136,0.\C,0,-1.2365216429,0.323062542 4,1.2385475136\C,0,-1.2365216429,0.3230625424,-1.2385475136\H,0,0.8735 43515,1.9472465061,0.\H,0,1.1537165139,-0.894684608,-0.8846639262\H,0, 1.1537165139,-0.894684608,0.8846639262\H,0,-0.7788472214,-2.2934039986 ,-0.894232765\H,0,-0.7788472214,-2.2934039986,0.894232765\H,0,-2.25245 58615,-1.8164659168,0.\H,0,-0.8338140285,-0.1806687106,2.1186198209\H, 0,-2.3250385753,0.2505403834,1.2320909162\H,0,-0.9387319555,1.37145772 07,1.2372260072\H,0,-2.3250385753,0.2505403834,-1.2320909162\H,0,-0.83 38140285,-0.1806687106,-2.1186198209\H,0,-0.9387319555,1.3714577207,-1 .2372260072\\Version=IA64L-G03RevC.02\State=1-A'\HF=-325.3363709\RMSD= 3.544e-09\Dipole=-2.0283798,-0.7998479,0.\PG=CS [SG(C3H2N1O1),X(C2H10) ]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 29.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:46:47 2007.