Entering Gaussian System, Link 0=g03 Input=..\a0006.gjf Output=..\a0006.log Initial command: l1.exe .\gxx.inp ..\a0006.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------- Pentane (CH3(CH2)3CH3) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.3025 -1.16513 0.00051 C -0.77091 -1.15231 0.00033 C -0.17707 0.26205 -0.00001 C 1.35671 0.28538 -0.00019 C 1.93998 1.70162 -0.00063 H -2.6959 -2.18824 0.00077 H -2.70323 -0.65484 -0.88424 H -2.70302 -0.65447 0.88514 H -0.39956 -1.70006 -0.87749 H -0.39935 -1.69971 0.87828 H -0.5482 0.81096 -0.87855 H -0.548 0.81129 0.8784 H 1.72609 -0.26377 -0.87797 H 1.72628 -0.2633 0.8778 H 1.61577 2.26351 -0.88546 H 1.61586 2.26401 0.88392 H 3.03599 1.68494 -0.00068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 estimate D2E/DX2 ! ! R2 R(1,6) 1.0961 estimate D2E/DX2 ! ! R3 R(1,7) 1.0972 estimate D2E/DX2 ! ! R4 R(1,8) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.534 estimate D2E/DX2 ! ! R6 R(2,9) 1.0993 estimate D2E/DX2 ! ! R7 R(2,10) 1.0993 estimate D2E/DX2 ! ! R8 R(3,4) 1.534 estimate D2E/DX2 ! ! R9 R(3,11) 1.1004 estimate D2E/DX2 ! ! R10 R(3,12) 1.1004 estimate D2E/DX2 ! ! R11 R(4,5) 1.5316 estimate D2E/DX2 ! ! R12 R(4,13) 1.0993 estimate D2E/DX2 ! ! R13 R(4,14) 1.0993 estimate D2E/DX2 ! ! R14 R(5,15) 1.0972 estimate D2E/DX2 ! ! R15 R(5,16) 1.0972 estimate D2E/DX2 ! ! R16 R(5,17) 1.0961 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.512 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.1763 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.1763 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.6512 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.6511 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.4809 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2554 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4942 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.494 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.1754 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.1754 estimate D2E/DX2 ! ! A12 A(9,2,10) 105.9881 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.6471 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.2413 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.2411 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.2417 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.2411 estimate D2E/DX2 ! ! A18 A(11,3,12) 105.9416 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.2553 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.1757 estimate D2E/DX2 ! ! A21 A(3,4,14) 109.1754 estimate D2E/DX2 ! ! A22 A(5,4,13) 109.4942 estimate D2E/DX2 ! ! A23 A(5,4,14) 109.494 estimate D2E/DX2 ! ! A24 A(13,4,14) 105.988 estimate D2E/DX2 ! ! A25 A(4,5,15) 111.1763 estimate D2E/DX2 ! ! A26 A(4,5,16) 111.1762 estimate D2E/DX2 ! ! A27 A(4,5,17) 111.5122 estimate D2E/DX2 ! ! A28 A(15,5,16) 107.4809 estimate D2E/DX2 ! ! A29 A(15,5,17) 107.6513 estimate D2E/DX2 ! ! A30 A(16,5,17) 107.6511 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.999 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 57.9023 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -57.9004 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 59.8538 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -62.2449 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -178.0476 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -59.852 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 178.0493 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 62.2466 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.9996 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -57.7321 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.7323 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -57.724 estimate D2E/DX2 ! ! D14 D(9,2,3,11) 64.5443 estimate D2E/DX2 ! ! D15 D(9,2,3,12) -179.9913 estimate D2E/DX2 ! ! D16 D(10,2,3,4) 57.7234 estimate D2E/DX2 ! ! D17 D(10,2,3,11) 179.9917 estimate D2E/DX2 ! ! D18 D(10,2,3,12) -64.5439 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 179.9962 estimate D2E/DX2 ! ! D20 D(2,3,4,13) 57.7197 estimate D2E/DX2 ! ! D21 D(2,3,4,14) -57.7277 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 57.7282 estimate D2E/DX2 ! ! D23 D(11,3,4,13) -64.5484 estimate D2E/DX2 ! ! D24 D(11,3,4,14) -179.9958 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -57.7365 estimate D2E/DX2 ! ! D26 D(12,3,4,13) 179.987 estimate D2E/DX2 ! ! D27 D(12,3,4,14) 64.5395 estimate D2E/DX2 ! ! D28 D(3,4,5,15) -59.8564 estimate D2E/DX2 ! ! D29 D(3,4,5,16) 59.8493 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 179.9963 estimate D2E/DX2 ! ! D31 D(13,4,5,15) 62.2426 estimate D2E/DX2 ! ! D32 D(13,4,5,16) -178.0517 estimate D2E/DX2 ! ! D33 D(13,4,5,17) -57.9047 estimate D2E/DX2 ! ! D34 D(14,4,5,15) 178.0452 estimate D2E/DX2 ! ! D35 D(14,4,5,16) -62.2491 estimate D2E/DX2 ! ! D36 D(14,4,5,17) 57.8979 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302501 -1.165130 0.000512 2 6 0 -0.770907 -1.152307 0.000330 3 6 0 -0.177072 0.262050 -0.000015 4 6 0 1.356711 0.285378 -0.000190 5 6 0 1.939980 1.701621 -0.000626 6 1 0 -2.695897 -2.188238 0.000775 7 1 0 -2.703230 -0.654842 -0.884243 8 1 0 -2.703023 -0.654468 0.885144 9 1 0 -0.399557 -1.700056 -0.877492 10 1 0 -0.399354 -1.699713 0.878280 11 1 0 -0.548201 0.810957 -0.878550 12 1 0 -0.547995 0.811293 0.878396 13 1 0 1.726095 -0.263769 -0.877968 14 1 0 1.726281 -0.263301 0.877804 15 1 0 1.615766 2.263507 -0.885463 16 1 0 1.615857 2.264013 0.883925 17 1 0 3.035988 1.684945 -0.000675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531648 0.000000 3 C 2.560135 1.533963 0.000000 4 C 3.936217 2.567819 1.533961 0.000000 5 C 5.120244 3.936218 2.560132 1.531648 0.000000 6 H 1.096135 2.186033 3.514028 4.747885 6.051641 7 H 1.097164 2.182617 2.829139 4.260128 5.281392 8 H 1.097164 2.182616 2.829124 4.260114 5.281404 9 H 2.162922 1.099319 2.160862 2.792147 4.220632 10 H 2.162920 1.099319 2.160862 2.792142 4.220667 11 H 2.784822 2.162505 1.100390 2.162508 2.784794 12 H 2.784819 2.162502 1.100390 2.162500 2.784849 13 H 4.220635 2.792118 2.160863 1.099319 2.162922 14 H 4.220666 2.792174 2.160859 1.099319 2.162920 15 H 5.281412 4.260120 2.829155 2.182616 1.097164 16 H 5.281379 4.260120 2.829099 2.182615 1.097164 17 H 6.051643 4.747888 3.514027 2.186037 1.096135 6 7 8 9 10 6 H 0.000000 7 H 1.770484 0.000000 8 H 1.770483 1.769387 0.000000 9 H 2.506562 2.529709 3.083196 0.000000 10 H 2.506548 3.083195 2.529718 1.755773 0.000000 11 H 3.792226 2.606290 3.146641 2.515408 3.067909 12 H 3.792214 3.146663 2.606271 3.067907 2.515401 13 H 4.902018 4.446560 4.783126 2.565407 3.108677 14 H 4.902063 4.783167 4.446549 3.108780 2.565464 15 H 6.260502 5.212532 5.504686 4.446507 4.783159 16 H 6.260488 5.504602 5.212510 4.783129 4.446597 17 H 6.917807 6.260505 6.260493 4.902041 4.902045 11 12 13 14 15 11 H 0.000000 12 H 1.756946 0.000000 13 H 2.515443 3.067908 0.000000 14 H 3.067910 2.515370 1.755772 0.000000 15 H 2.606282 3.146742 2.529695 3.083193 0.000000 16 H 3.146559 2.606277 3.083196 2.529732 1.769388 17 H 3.792219 3.792225 2.506581 2.506535 1.770484 16 17 16 H 0.000000 17 H 1.770483 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560122 0.323745 -0.000512 2 6 0 1.283910 -0.523147 -0.000330 3 6 0 -0.000001 0.316267 0.000015 4 6 0 -1.283909 -0.523148 0.000190 5 6 0 -2.560122 0.323745 0.000626 6 1 0 3.458902 -0.303714 -0.000775 7 1 0 2.606452 0.970917 0.884243 8 1 0 2.606071 0.971111 -0.885144 9 1 0 1.282897 -1.184909 0.877492 10 1 0 1.282537 -1.184738 -0.878280 11 1 0 0.000180 0.978864 0.878550 12 1 0 -0.000179 0.979028 -0.878396 13 1 0 -1.282510 -1.184967 0.877968 14 1 0 -1.282926 -1.184683 -0.877804 15 1 0 -2.606080 0.970830 0.885463 16 1 0 -2.606439 0.971198 -0.883925 17 1 0 -3.458904 -0.303711 0.000675 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0298017 1.9229649 1.8254394 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 4.837929919521 0.611790101301 -0.000966746288 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.837929919521 0.611790101301 -0.000966746288 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.837929919521 0.611790101301 -0.000966746288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.837929919521 0.611790101301 -0.000966746288 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.426238238422 -0.988604857591 -0.000623143678 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.426238238422 -0.988604857591 -0.000623143678 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.426238238422 -0.988604857591 -0.000623143678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.426238238422 -0.988604857591 -0.000623143678 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.000002603819 0.597657331202 0.000028294621 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.000002603819 0.597657331202 0.000028294621 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.000002603819 0.597657331202 0.000028294621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.000002603819 0.597657331202 0.000028294621 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.426236643357 -0.988605516201 0.000358196225 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.426236643357 -0.988605516201 0.000358196225 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.426236643357 -0.988605516201 0.000358196225 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.426236643357 -0.988605516201 0.000358196225 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.837929467085 0.611789388713 0.001182252105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -4.837929467085 0.611789388713 0.001182252105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -4.837929467085 0.611789388713 0.001182252105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.837929467085 0.611789388713 0.001182252105 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 6.536377741489 -0.573936895655 -0.001463982782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 6.536377741489 -0.573936895655 -0.001463982782 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.925480250158 1.834768129973 1.670976902008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.925480250158 1.834768129973 1.670976902008 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.924760751903 1.835133615966 -1.672680641510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.924760751903 1.835133615966 -1.672680641510 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.424324759689 -2.239153475662 1.658220147665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.424324759689 -2.239153475662 1.658220147665 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.423644266979 -2.238830826517 -1.659709314736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.423644266979 -2.238830826517 -1.659709314736 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.000339864902 1.849784756276 1.660218768909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.000339864902 1.849784756276 1.660218768909 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.000337830028 1.850094614372 -1.659928279987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.000337830028 1.850094614372 -1.659928279987 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.423592167740 -2.239262361297 1.659118986566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.423592167740 -2.239262361297 1.659118986566 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -2.424379306558 -2.238725960086 -1.658808673642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -2.424379306558 -2.238725960086 -1.658808673642 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 -4.924777814528 1.834603204945 1.673282232322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 -4.924777814528 1.834603204945 1.673282232322 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -4.925455131552 1.835297758947 -1.670375536470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -4.925455131552 1.835297758947 -1.670375536470 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 -6.536382046806 -0.573931245813 0.001276273747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 -6.536382046806 -0.573931245813 0.001276273747 0.1612777588D+00 0.1000000000D+01 There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -197.771781676 A.U. after 11 cycles Convg = 0.8904D-08 -V/T = 2.0105 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17590 -10.17589 -10.17348 -10.16998 -10.16998 Alpha occ. eigenvalues -- -0.79451 -0.74444 -0.67044 -0.59444 -0.56997 Alpha occ. eigenvalues -- -0.46924 -0.43141 -0.42658 -0.39740 -0.38995 Alpha occ. eigenvalues -- -0.37278 -0.34865 -0.33152 -0.32170 -0.31733 Alpha occ. eigenvalues -- -0.31077 Alpha virt. eigenvalues -- 0.09364 0.11121 0.12802 0.13567 0.15347 Alpha virt. eigenvalues -- 0.17476 0.17494 0.17885 0.19743 0.19914 Alpha virt. eigenvalues -- 0.19967 0.20549 0.22756 0.25595 0.27615 Alpha virt. eigenvalues -- 0.27622 0.49238 0.51475 0.51700 0.55151 Alpha virt. eigenvalues -- 0.55873 0.59271 0.60134 0.65247 0.65735 Alpha virt. eigenvalues -- 0.68622 0.72008 0.76365 0.78348 0.81334 Alpha virt. eigenvalues -- 0.85377 0.88311 0.89414 0.89924 0.91110 Alpha virt. eigenvalues -- 0.93042 0.93633 0.94624 0.95478 0.96363 Alpha virt. eigenvalues -- 0.97906 0.99186 1.01308 1.09378 1.32618 Alpha virt. eigenvalues -- 1.41756 1.42718 1.46053 1.49420 1.56460 Alpha virt. eigenvalues -- 1.70076 1.79646 1.81233 1.90008 1.91277 Alpha virt. eigenvalues -- 1.94189 1.97365 1.99333 2.00189 2.00975 Alpha virt. eigenvalues -- 2.09074 2.21266 2.22846 2.28245 2.31130 Alpha virt. eigenvalues -- 2.32603 2.39790 2.42697 2.42701 2.57538 Alpha virt. eigenvalues -- 2.58030 2.73690 2.78716 4.12102 4.21087 Alpha virt. eigenvalues -- 4.31743 4.41234 4.54008 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17590 -10.17589 -10.17348 -10.16998 -10.16998 1 1 C 1S 0.01236 -0.01271 -0.00215 0.70773 0.69622 2 2S 0.00031 -0.00057 -0.00024 0.03563 0.03502 3 2PX 0.00006 -0.00001 0.00011 -0.00003 0.00000 4 2PY 0.00004 -0.00008 -0.00002 0.00003 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00396 -0.00256 0.00005 -0.01244 -0.01203 7 3PX -0.00177 0.00085 0.00004 0.00081 0.00065 8 3PY -0.00077 0.00090 0.00029 0.00033 0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00033 0.00033 -0.00002 -0.00653 -0.00643 11 4YY -0.00035 0.00024 0.00002 -0.00650 -0.00638 12 4ZZ -0.00021 0.00014 -0.00007 -0.00646 -0.00638 13 4XY -0.00011 0.00015 -0.00002 -0.00006 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70231 -0.70052 -0.04336 -0.01296 -0.01255 17 2S 0.03541 -0.03540 -0.00248 -0.00069 -0.00091 18 2PX 0.00010 0.00004 0.00004 -0.00012 -0.00009 19 2PY 0.00004 0.00002 -0.00012 -0.00010 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01434 0.01390 0.00584 0.00246 0.00403 22 3PX 0.00005 -0.00037 -0.00201 0.00198 0.00082 23 3PY -0.00125 0.00041 0.00137 0.00078 0.00091 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00643 0.00631 0.00009 -0.00010 -0.00011 26 4YY -0.00633 0.00627 0.00014 -0.00001 -0.00009 27 4ZZ -0.00626 0.00617 0.00028 0.00009 0.00001 28 4XY 0.00003 -0.00002 0.00016 -0.00006 -0.00012 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.06100 0.00014 0.99118 0.00002 0.00187 32 2S 0.00258 0.00001 0.05010 0.00000 -0.00008 33 2PX 0.00000 0.00014 0.00000 -0.00019 0.00000 34 2PY 0.00019 0.00000 0.00000 0.00000 -0.00010 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00662 0.00001 -0.02051 0.00000 -0.00024 37 3PX 0.00001 -0.00307 0.00000 0.00110 -0.00001 38 3PY -0.00220 0.00000 0.00126 0.00001 0.00104 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00095 0.00000 -0.00896 0.00000 -0.00008 41 4YY -0.00091 0.00000 -0.00889 0.00000 -0.00009 42 4ZZ -0.00071 0.00000 -0.00879 0.00000 -0.00010 43 4XY 0.00000 -0.00020 0.00000 -0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.69917 0.70366 -0.04336 0.01275 -0.01276 47 2S 0.03525 0.03555 -0.00248 0.00067 -0.00092 48 2PX -0.00010 0.00004 -0.00004 -0.00012 0.00009 49 2PY 0.00004 -0.00002 -0.00012 0.00010 -0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01428 -0.01396 0.00584 -0.00239 0.00407 52 3PX -0.00005 -0.00037 0.00201 0.00197 -0.00085 53 3PY -0.00125 -0.00042 0.00137 -0.00077 0.00092 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00640 -0.00634 0.00009 0.00010 -0.00011 56 4YY -0.00630 -0.00630 0.00014 0.00001 -0.00009 57 4ZZ -0.00623 -0.00620 0.00028 -0.00009 0.00001 58 4XY -0.00003 -0.00002 -0.00016 -0.00006 0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01230 0.01277 -0.00215 -0.69622 0.70772 62 2S 0.00030 0.00057 -0.00024 -0.03505 0.03560 63 2PX -0.00006 -0.00001 -0.00011 -0.00003 0.00000 64 2PY 0.00004 0.00008 -0.00002 -0.00003 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00395 0.00258 0.00005 0.01225 -0.01224 67 3PX 0.00176 0.00086 -0.00004 0.00080 -0.00066 68 3PY -0.00077 -0.00090 0.00029 -0.00033 0.00015 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00033 -0.00034 -0.00002 0.00643 -0.00654 71 4YY -0.00035 -0.00024 0.00002 0.00640 -0.00649 72 4ZZ -0.00021 -0.00014 -0.00007 0.00635 -0.00649 73 4XY 0.00011 0.00015 0.00002 -0.00006 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00011 0.00011 -0.00002 -0.00004 -0.00005 77 2S 0.00004 0.00021 0.00027 0.00180 0.00183 78 7 H 1S -0.00018 0.00008 0.00001 -0.00001 -0.00002 79 2S -0.00003 -0.00009 -0.00029 0.00196 0.00200 80 8 H 1S -0.00018 0.00008 0.00001 -0.00001 -0.00002 81 2S -0.00003 -0.00009 -0.00029 0.00196 0.00200 82 9 H 1S 0.00005 -0.00006 -0.00018 -0.00006 -0.00015 83 2S 0.00184 -0.00227 -0.00008 0.00004 -0.00002 84 10 H 1S 0.00005 -0.00006 -0.00018 -0.00006 -0.00015 85 2S 0.00184 -0.00227 -0.00008 0.00004 -0.00002 86 11 H 1S -0.00024 0.00000 0.00009 0.00000 -0.00007 87 2S 0.00026 0.00000 0.00293 0.00000 -0.00044 88 12 H 1S -0.00024 0.00000 0.00009 0.00000 -0.00007 89 2S 0.00026 0.00000 0.00293 0.00000 -0.00044 90 13 H 1S 0.00005 0.00006 -0.00018 0.00006 -0.00015 91 2S 0.00183 0.00228 -0.00008 -0.00004 -0.00002 92 14 H 1S 0.00005 0.00006 -0.00018 0.00006 -0.00015 93 2S 0.00183 0.00228 -0.00008 -0.00004 -0.00002 94 15 H 1S -0.00018 -0.00008 0.00001 0.00001 -0.00002 95 2S -0.00003 0.00009 -0.00029 -0.00193 0.00203 96 16 H 1S -0.00018 -0.00008 0.00001 0.00001 -0.00002 97 2S -0.00003 0.00009 -0.00029 -0.00193 0.00203 98 17 H 1S -0.00011 -0.00011 -0.00002 0.00004 -0.00006 99 2S 0.00005 -0.00021 0.00027 -0.00177 0.00186 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.79451 -0.74444 -0.67044 -0.59444 -0.56997 1 1 C 1S -0.06485 -0.10960 -0.11824 0.08576 -0.03325 2 2S 0.12209 0.20879 0.22878 -0.16953 0.06758 3 2PX -0.03586 -0.03215 0.02849 -0.09214 0.03723 4 2PY -0.01700 -0.02055 0.00407 -0.06500 0.07673 5 2PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 6 3S 0.09661 0.17785 0.21961 -0.18024 0.06295 7 3PX -0.00568 -0.00342 0.01207 -0.03140 0.01218 8 3PY -0.00279 -0.00257 0.00445 -0.02268 0.02933 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00311 0.00193 -0.00346 0.00646 -0.00306 11 4YY 0.00007 0.00018 0.00029 0.00057 -0.00209 12 4ZZ -0.00133 -0.00099 0.00140 -0.00469 0.00385 13 4XY 0.00285 0.00196 -0.00321 0.00869 -0.00620 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.10671 -0.10052 0.00943 -0.10058 0.07901 17 2S 0.20190 0.19243 -0.01862 0.20020 -0.16130 18 2PX -0.02353 0.04717 0.12323 -0.04411 -0.03034 19 2PY 0.02930 0.02275 0.00377 -0.05711 0.13455 20 2PZ 0.00001 -0.00001 -0.00002 0.00000 0.00002 21 3S 0.15638 0.16057 -0.01593 0.21038 -0.15650 22 3PX -0.00508 0.01194 0.03271 -0.01429 -0.00596 23 3PY 0.00317 0.00032 0.00111 -0.02285 0.05212 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 25 4XX 0.00271 -0.00078 0.00059 -0.01122 0.00937 26 4YY -0.00042 -0.00028 0.00028 -0.00086 0.00324 27 4ZZ -0.00223 -0.00105 -0.00024 0.00469 -0.00751 28 4XY -0.00197 0.00458 0.01102 -0.00540 -0.00459 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.12281 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0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00001 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.14803 82 9 H 1S 0.00042 0.21501 83 2S 0.00449 0.11645 0.16555 84 10 H 1S -0.00060 -0.00049 -0.00784 0.21501 85 2S -0.00333 -0.00784 -0.02414 0.11645 0.16555 86 11 H 1S -0.00002 -0.00001 -0.00070 0.00000 0.00043 87 2S -0.00036 -0.00068 -0.00413 0.00043 0.00515 88 12 H 1S 0.00039 0.00000 0.00043 -0.00001 -0.00070 89 2S 0.00412 0.00043 0.00515 -0.00068 -0.00413 90 13 H 1S 0.00000 0.00000 0.00041 0.00000 -0.00002 91 2S 0.00001 0.00041 0.00444 -0.00002 -0.00044 92 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00041 93 2S 0.00000 -0.00002 -0.00044 0.00041 0.00444 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00001 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00001 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21486 87 2S 0.11732 0.17036 88 12 H 1S -0.00049 -0.00797 0.21486 89 2S -0.00797 -0.02476 0.11732 0.17036 90 13 H 1S -0.00001 -0.00068 0.00000 0.00043 0.21501 91 2S -0.00070 -0.00413 0.00043 0.00515 0.11645 92 14 H 1S 0.00000 0.00043 -0.00001 -0.00068 -0.00049 93 2S 0.00043 0.00515 -0.00070 -0.00413 -0.00784 94 15 H 1S 0.00000 0.00037 0.00000 -0.00002 -0.00001 95 2S 0.00039 0.00412 -0.00002 -0.00036 -0.00060 96 16 H 1S 0.00000 -0.00002 0.00000 0.00037 0.00000 97 2S -0.00002 -0.00036 0.00039 0.00412 0.00042 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 99 2S 0.00001 -0.00003 0.00001 -0.00003 -0.00043 91 92 93 94 95 91 2S 0.16555 92 14 H 1S -0.00784 0.21501 93 2S -0.02414 0.11645 0.16555 94 15 H 1S -0.00058 0.00000 0.00037 0.21180 95 2S -0.00333 0.00042 0.00449 0.11009 0.14803 96 16 H 1S 0.00037 -0.00001 -0.00058 -0.00043 -0.00665 97 2S 0.00449 -0.00060 -0.00333 -0.00665 -0.01918 98 17 H 1S -0.00046 -0.00001 -0.00046 -0.00043 -0.00650 99 2S -0.00182 -0.00043 -0.00182 -0.00645 -0.01806 96 97 98 99 96 16 H 1S 0.21180 97 2S 0.11009 0.14803 98 17 H 1S -0.00043 -0.00650 0.21205 99 2S -0.00645 -0.01806 0.11025 0.14673 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67722 3 2PX 0.70120 4 2PY 0.70538 5 2PZ 0.71303 6 3S 0.63464 7 3PX 0.30715 8 3PY 0.32937 9 3PZ 0.35394 10 4XX 0.00117 11 4YY -0.00152 12 4ZZ 0.00482 13 4XY 0.00927 14 4XZ 0.00165 15 4YZ 0.01214 16 2 C 1S 1.99209 17 2S 0.68027 18 2PX 0.68795 19 2PY 0.69633 20 2PZ 0.71478 21 3S 0.59234 22 3PX 0.24102 23 3PY 0.28784 24 3PZ 0.32854 25 4XX -0.00346 26 4YY -0.00282 27 4ZZ 0.00497 28 4XY 0.00886 29 4XZ 0.00324 30 4YZ 0.01453 31 3 C 1S 1.99210 32 2S 0.68125 33 2PX 0.69261 34 2PY 0.69360 35 2PZ 0.71211 36 3S 0.59307 37 3PX 0.23500 38 3PY 0.28521 39 3PZ 0.32892 40 4XX -0.00344 41 4YY -0.00316 42 4ZZ 0.00484 43 4XY 0.00871 44 4XZ 0.00324 45 4YZ 0.01465 46 4 C 1S 1.99209 47 2S 0.68027 48 2PX 0.68795 49 2PY 0.69633 50 2PZ 0.71478 51 3S 0.59234 52 3PX 0.24102 53 3PY 0.28784 54 3PZ 0.32854 55 4XX -0.00346 56 4YY -0.00282 57 4ZZ 0.00497 58 4XY 0.00886 59 4XZ 0.00324 60 4YZ 0.01453 61 5 C 1S 1.99188 62 2S 0.67722 63 2PX 0.70120 64 2PY 0.70538 65 2PZ 0.71303 66 3S 0.63464 67 3PX 0.30715 68 3PY 0.32937 69 3PZ 0.35394 70 4XX 0.00117 71 4YY -0.00152 72 4ZZ 0.00482 73 4XY 0.00927 74 4XZ 0.00165 75 4YZ 0.01214 76 6 H 1S 0.52713 77 2S 0.33195 78 7 H 1S 0.52692 79 2S 0.33220 80 8 H 1S 0.52692 81 2S 0.33220 82 9 H 1S 0.53135 83 2S 0.33913 84 10 H 1S 0.53135 85 2S 0.33913 86 11 H 1S 0.53105 87 2S 0.34348 88 12 H 1S 0.53105 89 2S 0.34348 90 13 H 1S 0.53135 91 2S 0.33913 92 14 H 1S 0.53135 93 2S 0.33913 94 15 H 1S 0.52692 95 2S 0.33220 96 16 H 1S 0.52692 97 2S 0.33220 98 17 H 1S 0.52713 99 2S 0.33195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064981 0.371715 -0.042243 0.003665 -0.000136 0.371370 2 C 0.371715 4.949402 0.389364 -0.035928 0.003665 -0.027207 3 C -0.042243 0.389364 4.970644 0.389365 -0.042243 0.004113 4 C 0.003665 -0.035928 0.389365 4.949401 0.371715 -0.000133 5 C -0.000136 0.003665 -0.042243 0.371715 5.064981 0.000001 6 H 0.371370 -0.027207 0.004113 -0.000133 0.000001 0.579295 7 H 0.377504 -0.034771 -0.004539 0.000029 0.000001 -0.031443 8 H 0.377504 -0.034772 -0.004540 0.000029 0.000001 -0.031443 9 H -0.038596 0.376542 -0.040369 -0.003616 0.000027 -0.002709 10 H -0.038597 0.376542 -0.040369 -0.003615 0.000027 -0.002710 11 H -0.002940 -0.040386 0.372617 -0.040387 -0.002940 -0.000030 12 H -0.002940 -0.040386 0.372616 -0.040384 -0.002940 -0.000030 13 H 0.000027 -0.003616 -0.040370 0.376542 -0.038596 0.000002 14 H 0.000027 -0.003615 -0.040368 0.376541 -0.038597 0.000002 15 H 0.000001 0.000029 -0.004539 -0.034771 0.377504 0.000000 16 H 0.000001 0.000029 -0.004540 -0.034772 0.377504 0.000000 17 H 0.000001 -0.000133 0.004113 -0.027206 0.371370 0.000000 7 8 9 10 11 12 1 C 0.377504 0.377504 -0.038596 -0.038597 -0.002940 -0.002940 2 C -0.034771 -0.034772 0.376542 0.376542 -0.040386 -0.040386 3 C -0.004539 -0.004540 -0.040369 -0.040369 0.372617 0.372616 4 C 0.000029 0.000029 -0.003616 -0.003615 -0.040387 -0.040384 5 C 0.000001 0.000001 0.000027 0.000027 -0.002940 -0.002940 6 H -0.031443 -0.031443 -0.002709 -0.002710 -0.000030 -0.000030 7 H 0.580007 -0.032916 -0.004518 0.005276 0.004883 -0.000396 8 H -0.032916 0.580008 0.005276 -0.004517 -0.000396 0.004884 9 H -0.004518 0.005276 0.613460 -0.040299 -0.005519 0.006013 10 H 0.005276 -0.004517 -0.040299 0.613461 0.006013 -0.005519 11 H 0.004883 -0.000396 -0.005519 0.006013 0.619853 -0.041191 12 H -0.000396 0.004884 0.006013 -0.005519 -0.041191 0.619853 13 H 0.000002 0.000007 0.005255 -0.000477 -0.005518 0.006013 14 H 0.000007 0.000002 -0.000477 0.005255 0.006013 -0.005520 15 H -0.000001 0.000000 0.000002 0.000007 0.004883 -0.000396 16 H 0.000000 -0.000001 0.000007 0.000002 -0.000396 0.004883 17 H 0.000000 0.000000 0.000002 0.000002 -0.000030 -0.000030 13 14 15 16 17 1 C 0.000027 0.000027 0.000001 0.000001 0.000001 2 C -0.003616 -0.003615 0.000029 0.000029 -0.000133 3 C -0.040370 -0.040368 -0.004539 -0.004540 0.004113 4 C 0.376542 0.376541 -0.034771 -0.034772 -0.027206 5 C -0.038596 -0.038597 0.377504 0.377504 0.371370 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000002 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000002 0.000000 -0.000001 0.000000 9 H 0.005255 -0.000477 0.000002 0.000007 0.000002 10 H -0.000477 0.005255 0.000007 0.000002 0.000002 11 H -0.005518 0.006013 0.004883 -0.000396 -0.000030 12 H 0.006013 -0.005520 -0.000396 0.004883 -0.000030 13 H 0.613460 -0.040299 -0.004518 0.005276 -0.002709 14 H -0.040299 0.613461 0.005276 -0.004517 -0.002710 15 H -0.004518 0.005276 0.580007 -0.032916 -0.031443 16 H 0.005276 -0.004517 -0.032916 0.580009 -0.031443 17 H -0.002709 -0.002710 -0.031443 -0.031443 0.579295 Mulliken atomic charges: 1 1 C -0.441343 2 C -0.246476 3 C -0.238711 4 C -0.246476 5 C -0.441343 6 H 0.140921 7 H 0.140873 8 H 0.140873 9 H 0.129519 10 H 0.129518 11 H 0.125470 12 H 0.125471 13 H 0.129518 14 H 0.129519 15 H 0.140874 16 H 0.140873 17 H 0.140921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018676 2 C 0.012561 3 C 0.012230 4 C 0.012561 5 C -0.018676 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 722.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0546 Z= 0.0000 Tot= 0.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5172 YY= -35.0341 ZZ= -34.2586 XY= 0.0000 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5805 YY= -0.0975 ZZ= 0.6780 XY= 0.0000 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1345 ZZZ= 0.0002 XYY= 0.0000 XXY= -2.0508 XXZ= -0.0004 XZZ= 0.0000 YZZ= 0.4632 YYZ= -0.0002 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.2475 YYYY= -118.9385 ZZZZ= -70.1262 XXXY= 0.0000 XXXZ= 0.0832 YYYX= 0.0000 YYYZ= -0.0044 ZZZX= 0.0809 ZZZY= -0.0021 XXYY= -155.1007 XXZZ= -147.2179 YYZZ= -28.6150 XXYZ= -0.0009 YYXZ= 0.0278 ZZXY= 0.0000 N-N= 1.841935515017D+02 E-N=-8.245286895161D+02 KE= 1.957133566776D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17590 15.88465 2 (A)--O -10.17589 15.88549 3 (A)--O -10.17348 15.88554 4 (A)--O -10.16998 15.88278 5 (A)--O -10.16998 15.88270 6 (A)--O -0.79451 1.30993 7 (A)--O -0.74444 1.34129 8 (A)--O -0.67044 1.37176 9 (A)--O -0.59444 1.37180 10 (A)--O -0.56997 1.17870 11 (A)--O -0.46924 0.83862 12 (A)--O -0.43141 0.98322 13 (A)--O -0.42658 0.92227 14 (A)--O -0.39740 1.16456 15 (A)--O -0.38995 1.05292 16 (A)--O -0.37278 1.02515 17 (A)--O -0.34865 1.17432 18 (A)--O -0.33152 1.07866 19 (A)--O -0.32170 1.18333 20 (A)--O -0.31733 1.03261 21 (A)--O -0.31077 1.40638 22 (A)--V 0.09364 0.86529 23 (A)--V 0.11121 0.95896 24 (A)--V 0.12802 0.84684 25 (A)--V 0.13567 0.93620 26 (A)--V 0.15347 1.11624 27 (A)--V 0.17476 0.92400 28 (A)--V 0.17494 0.94217 29 (A)--V 0.17885 1.06384 30 (A)--V 0.19743 0.94351 31 (A)--V 0.19914 1.09552 32 (A)--V 0.19967 0.91546 33 (A)--V 0.20549 0.96742 34 (A)--V 0.22756 1.47090 35 (A)--V 0.25595 1.35276 36 (A)--V 0.27615 1.59339 37 (A)--V 0.27622 1.50174 38 (A)--V 0.49238 1.67476 39 (A)--V 0.51475 1.73743 40 (A)--V 0.51700 1.73743 41 (A)--V 0.55151 1.58490 42 (A)--V 0.55873 1.60143 43 (A)--V 0.59271 2.09250 44 (A)--V 0.60134 1.75139 45 (A)--V 0.65247 2.63829 46 (A)--V 0.65735 2.13800 47 (A)--V 0.68622 2.78339 48 (A)--V 0.72008 2.15825 49 (A)--V 0.76365 2.34327 50 (A)--V 0.78348 2.45675 51 (A)--V 0.81334 2.78643 52 (A)--V 0.85377 2.58828 53 (A)--V 0.88311 2.59813 54 (A)--V 0.89414 2.63795 55 (A)--V 0.89924 2.57000 56 (A)--V 0.91110 2.57668 57 (A)--V 0.93042 2.51306 58 (A)--V 0.93633 2.36574 59 (A)--V 0.94624 2.76571 60 (A)--V 0.95478 2.52635 61 (A)--V 0.96363 2.26760 62 (A)--V 0.97906 2.58191 63 (A)--V 0.99186 2.59848 64 (A)--V 1.01308 2.04175 65 (A)--V 1.09378 2.14720 66 (A)--V 1.32618 2.34836 67 (A)--V 1.41756 2.55157 68 (A)--V 1.42718 2.34848 69 (A)--V 1.46053 2.62798 70 (A)--V 1.49420 2.42564 71 (A)--V 1.56460 2.75144 72 (A)--V 1.70076 2.85372 73 (A)--V 1.79646 2.91117 74 (A)--V 1.81233 2.87427 75 (A)--V 1.90008 3.34589 76 (A)--V 1.91277 3.07385 77 (A)--V 1.94189 3.28394 78 (A)--V 1.97365 3.29616 79 (A)--V 1.99333 3.20127 80 (A)--V 2.00189 3.37243 81 (A)--V 2.00975 3.35133 82 (A)--V 2.09074 3.33070 83 (A)--V 2.21266 3.57063 84 (A)--V 2.22846 3.57054 85 (A)--V 2.28245 3.64369 86 (A)--V 2.31130 3.66914 87 (A)--V 2.32603 3.65379 88 (A)--V 2.39790 3.74579 89 (A)--V 2.42697 3.79858 90 (A)--V 2.42701 3.77310 91 (A)--V 2.57538 4.18594 92 (A)--V 2.58030 4.17468 93 (A)--V 2.73690 4.28377 94 (A)--V 2.78716 4.34357 95 (A)--V 4.12102 10.17474 96 (A)--V 4.21087 10.26033 97 (A)--V 4.31743 10.31881 98 (A)--V 4.41234 10.32357 99 (A)--V 4.54008 10.40980 Total kinetic energy from orbitals= 1.957133566776D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323918 -0.000031524 -0.000000029 2 6 0.000243982 0.000065591 0.000000209 3 6 0.000013720 -0.000022905 0.000000447 4 6 -0.000150170 -0.000201462 0.000000521 5 6 0.000149847 0.000288938 0.000000368 6 1 0.000049748 0.000005398 -0.000000134 7 1 0.000033406 0.000000881 0.000054721 8 1 0.000033477 0.000000964 -0.000054750 9 1 -0.000028343 -0.000059362 -0.000062379 10 1 -0.000028193 -0.000059372 0.000062246 11 1 -0.000036757 0.000054987 -0.000046264 12 1 -0.000037382 0.000055439 0.000045718 13 1 0.000065592 0.000004426 -0.000062574 14 1 0.000065257 0.000003714 0.000062183 15 1 -0.000013450 -0.000030433 0.000054835 16 1 -0.000013144 -0.000030818 -0.000054772 17 1 -0.000023672 -0.000044463 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323918 RMS 0.000089323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207483 RMS 0.000046323 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00317 0.00317 0.00347 0.00347 0.03381 Eigenvalues --- 0.03429 0.03429 0.04763 0.04783 0.04783 Eigenvalues --- 0.05434 0.05434 0.05481 0.05481 0.08441 Eigenvalues --- 0.08441 0.08499 0.12285 0.12285 0.12329 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21898 0.21898 0.21906 0.29060 Eigenvalues --- 0.29061 0.29272 0.29272 0.33639 0.33639 Eigenvalues --- 0.33758 0.33758 0.33758 0.33758 0.33998 Eigenvalues --- 0.33998 0.33998 0.33998 0.34113 0.34113 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.99136398D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037896 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89439 0.00021 0.00000 0.00071 0.00071 2.89510 R2 2.07139 -0.00002 0.00000 -0.00007 -0.00007 2.07133 R3 2.07334 -0.00006 0.00000 -0.00016 -0.00016 2.07317 R4 2.07334 -0.00006 0.00000 -0.00016 -0.00016 2.07318 R5 2.89877 0.00008 0.00000 0.00027 0.00027 2.89904 R6 2.07741 0.00007 0.00000 0.00021 0.00021 2.07762 R7 2.07741 0.00007 0.00000 0.00021 0.00021 2.07762 R8 2.89877 0.00008 0.00000 0.00028 0.00028 2.89904 R9 2.07944 0.00008 0.00000 0.00023 0.00023 2.07966 R10 2.07944 0.00008 0.00000 0.00023 0.00023 2.07966 R11 2.89440 0.00021 0.00000 0.00071 0.00071 2.89510 R12 2.07741 0.00007 0.00000 0.00021 0.00021 2.07762 R13 2.07741 0.00007 0.00000 0.00021 0.00021 2.07762 R14 2.07334 -0.00006 0.00000 -0.00016 -0.00016 2.07317 R15 2.07334 -0.00006 0.00000 -0.00017 -0.00017 2.07317 R16 2.07139 -0.00002 0.00000 -0.00007 -0.00007 2.07133 A1 1.94625 -0.00005 0.00000 -0.00026 -0.00026 1.94599 A2 1.94039 -0.00001 0.00000 -0.00009 -0.00009 1.94030 A3 1.94039 -0.00001 0.00000 -0.00009 -0.00009 1.94030 A4 1.87887 0.00004 0.00000 0.00030 0.00030 1.87916 A5 1.87887 0.00004 0.00000 0.00030 0.00030 1.87916 A6 1.87590 0.00000 0.00000 -0.00012 -0.00012 1.87577 A7 1.97668 0.00002 0.00000 0.00006 0.00006 1.97674 A8 1.91103 -0.00004 0.00000 -0.00045 -0.00045 1.91059 A9 1.91103 -0.00004 0.00000 -0.00045 -0.00045 1.91059 A10 1.90547 0.00003 0.00000 0.00037 0.00037 1.90584 A11 1.90547 0.00003 0.00000 0.00037 0.00037 1.90584 A12 1.84984 0.00001 0.00000 0.00010 0.00010 1.84994 A13 1.98352 0.00001 0.00000 0.00009 0.00009 1.98361 A14 1.90662 0.00000 0.00000 0.00004 0.00004 1.90666 A15 1.90662 0.00000 0.00000 0.00004 0.00004 1.90666 A16 1.90663 0.00000 0.00000 0.00003 0.00003 1.90666 A17 1.90662 0.00000 0.00000 0.00004 0.00004 1.90666 A18 1.84903 -0.00001 0.00000 -0.00028 -0.00028 1.84875 A19 1.97668 0.00002 0.00000 0.00006 0.00006 1.97674 A20 1.90548 0.00003 0.00000 0.00037 0.00037 1.90584 A21 1.90547 0.00003 0.00000 0.00037 0.00037 1.90584 A22 1.91103 -0.00004 0.00000 -0.00045 -0.00045 1.91059 A23 1.91103 -0.00004 0.00000 -0.00044 -0.00044 1.91059 A24 1.84984 0.00001 0.00000 0.00010 0.00010 1.84994 A25 1.94039 -0.00001 0.00000 -0.00009 -0.00009 1.94030 A26 1.94039 -0.00001 0.00000 -0.00009 -0.00009 1.94030 A27 1.94626 -0.00005 0.00000 -0.00026 -0.00026 1.94599 A28 1.87590 0.00000 0.00000 -0.00012 -0.00012 1.87577 A29 1.87887 0.00004 0.00000 0.00030 0.00030 1.87916 A30 1.87887 0.00004 0.00000 0.00030 0.00030 1.87916 D1 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 1.01059 -0.00002 0.00000 -0.00019 -0.00019 1.01040 D3 -1.01055 0.00002 0.00000 0.00019 0.00019 -1.01036 D4 1.04465 -0.00001 0.00000 -0.00013 -0.00013 1.04451 D5 -1.08638 -0.00003 0.00000 -0.00033 -0.00033 -1.08670 D6 -3.10752 0.00001 0.00000 0.00006 0.00006 -3.10746 D7 -1.04461 0.00001 0.00000 0.00014 0.00014 -1.04447 D8 3.10755 -0.00001 0.00000 -0.00005 -0.00005 3.10750 D9 1.08641 0.00003 0.00000 0.00033 0.00033 1.08674 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D11 -1.00762 0.00001 0.00000 0.00014 0.00014 -1.00748 D12 1.00762 -0.00001 0.00000 -0.00015 -0.00015 1.00747 D13 -1.00747 -0.00002 0.00000 -0.00027 -0.00027 -1.00774 D14 1.12651 -0.00001 0.00000 -0.00013 -0.00013 1.12638 D15 -3.14144 -0.00003 0.00000 -0.00041 -0.00041 3.14133 D16 1.00746 0.00002 0.00000 0.00026 0.00026 1.00773 D17 3.14145 0.00003 0.00000 0.00040 0.00040 -3.14134 D18 -1.12650 0.00001 0.00000 0.00011 0.00011 -1.12639 D19 3.14153 0.00000 0.00000 0.00006 0.00006 3.14158 D20 1.00740 0.00002 0.00000 0.00033 0.00033 1.00772 D21 -1.00754 -0.00002 0.00000 -0.00020 -0.00020 -1.00774 D22 1.00755 -0.00001 0.00000 -0.00008 -0.00008 1.00746 D23 -1.12658 0.00001 0.00000 0.00019 0.00019 -1.12640 D24 -3.14152 -0.00003 0.00000 -0.00034 -0.00034 3.14132 D25 -1.00769 0.00001 0.00000 0.00021 0.00021 -1.00749 D26 3.14136 0.00003 0.00000 0.00047 0.00047 -3.14135 D27 1.12643 -0.00001 0.00000 -0.00005 -0.00005 1.12637 D28 -1.04469 0.00001 0.00000 0.00018 0.00018 -1.04451 D29 1.04457 -0.00001 0.00000 -0.00009 -0.00009 1.04448 D30 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D31 1.08634 0.00003 0.00000 0.00037 0.00037 1.08671 D32 -3.10759 0.00001 0.00000 0.00010 0.00010 -3.10749 D33 -1.01063 0.00002 0.00000 0.00023 0.00023 -1.01039 D34 3.10747 -0.00001 0.00000 -0.00001 -0.00001 3.10746 D35 -1.08645 -0.00003 0.00000 -0.00028 -0.00028 -1.08674 D36 1.01051 -0.00002 0.00000 -0.00015 -0.00015 1.01036 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-3.995686D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0972 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.0972 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0993 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.0993 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1004 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.1004 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5316 -DE/DX = 0.0002 ! ! R12 R(4,13) 1.0993 -DE/DX = 0.0001 ! ! R13 R(4,14) 1.0993 -DE/DX = 0.0001 ! ! R14 R(5,15) 1.0972 -DE/DX = -0.0001 ! ! R15 R(5,16) 1.0972 -DE/DX = -0.0001 ! ! R16 R(5,17) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.512 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 111.1763 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1763 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6512 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6511 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2554 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.4942 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.494 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.1754 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.1754 -DE/DX = 0.0 ! ! A12 A(9,2,10) 105.9881 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6471 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2413 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2411 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2417 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.2411 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.9416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.2553 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.1757 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.1754 -DE/DX = 0.0 ! ! A22 A(5,4,13) 109.4942 -DE/DX = 0.0 ! ! A23 A(5,4,14) 109.494 -DE/DX = 0.0 ! ! A24 A(13,4,14) 105.988 -DE/DX = 0.0 ! ! A25 A(4,5,15) 111.1763 -DE/DX = 0.0 ! ! A26 A(4,5,16) 111.1762 -DE/DX = 0.0 ! ! A27 A(4,5,17) 111.5122 -DE/DX = -0.0001 ! ! A28 A(15,5,16) 107.4809 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.6513 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.6511 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.999 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 57.9023 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -57.9004 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 59.8538 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -62.2449 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -178.0476 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -59.852 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 178.0493 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 62.2466 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9996 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.7321 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -57.724 -DE/DX = 0.0 ! ! D14 D(9,2,3,11) 64.5443 -DE/DX = 0.0 ! ! D15 D(9,2,3,12) 180.0087 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 57.7234 -DE/DX = 0.0 ! ! D17 D(10,2,3,11) -180.0083 -DE/DX = 0.0 ! ! D18 D(10,2,3,12) -64.5439 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9962 -DE/DX = 0.0 ! ! D20 D(2,3,4,13) 57.7197 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -57.7277 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.7282 -DE/DX = 0.0 ! ! D23 D(11,3,4,13) -64.5484 -DE/DX = 0.0 ! ! D24 D(11,3,4,14) 180.0042 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.7365 -DE/DX = 0.0 ! ! D26 D(12,3,4,13) -180.013 -DE/DX = 0.0 ! ! D27 D(12,3,4,14) 64.5395 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) -59.8564 -DE/DX = 0.0 ! ! D29 D(3,4,5,16) 59.8493 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 179.9963 -DE/DX = 0.0 ! ! D31 D(13,4,5,15) 62.2426 -DE/DX = 0.0 ! ! D32 D(13,4,5,16) -178.0517 -DE/DX = 0.0 ! ! D33 D(13,4,5,17) -57.9047 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) 178.0452 -DE/DX = 0.0 ! ! D35 D(14,4,5,16) -62.2491 -DE/DX = 0.0 ! ! D36 D(14,4,5,17) 57.8979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C5H12|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Pentane (CH3(CH2)3CH3)||0,1|C, 2.5601222494,0.3237453655,-0.00051158|C,1.2839099783,-0.523147171,-0.0 003297533|C,-0.0000013772,0.3162666257,0.000014973|C,-1.2839091329,-0. 5231475196,0.0001895494|C,-2.5601220087,0.3237449884,0.000625621|H,3.4 589021263,-0.3037143366,-0.0007747062|H,2.606451889,0.9709174645,0.884 2428923|H,2.6060711469,0.9711108714,-0.8851444721|H,1.282897409,-1.184 9089976,0.8774923086|H,1.2825373078,-1.184738259,-0.8782803416|H,0.000 1798494,0.9788639209,0.8785499334|H,-0.0001787713,0.9790278907,-0.8783 962131|H,-1.2825097367,-1.1849666174,0.8779679537|H,-1.2829262726,-1.1 846827661,-0.8778037429|H,-2.6060801747,0.9708301899,0.8854628205|H,-2 .6064385955,0.9711977321,-0.8839246631|H,-3.4589044032,-0.3037113468,0 .0006753751||Version=x86-Win32-G03RevB.04|State=1-A|HF=-197.7717817|RM SD=8.904e-009|RMSF=8.932e-005|Dipole=0.012024,-0.0177953,0.0000053|PG= C01 [X(C5H12)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 11:42:19 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ---------------------- Pentane (CH3(CH2)3CH3) ---------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,2.5601222494,0.3237453655,-0.00051158 C,0,1.2839099783,-0.523147171,-0.0003297533 C,0,-0.0000013772,0.3162666257,0.000014973 C,0,-1.2839091329,-0.5231475196,0.0001895494 C,0,-2.5601220087,0.3237449884,0.000625621 H,0,3.4589021263,-0.3037143366,-0.0007747062 H,0,2.606451889,0.9709174645,0.8842428923 H,0,2.6060711469,0.9711108714,-0.8851444721 H,0,1.282897409,-1.1849089976,0.8774923086 H,0,1.2825373078,-1.184738259,-0.8782803416 H,0,0.0001798494,0.9788639209,0.8785499334 H,0,-0.0001787713,0.9790278907,-0.8783962131 H,0,-1.2825097367,-1.1849666174,0.8779679537 H,0,-1.2829262726,-1.1846827661,-0.8778037429 H,0,-2.6060801747,0.9708301899,0.8854628205 H,0,-2.6064385955,0.9711977321,-0.8839246631 H,0,-3.4589044032,-0.3037113468,0.0006753751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.534 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0993 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.534 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1004 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.1004 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5316 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0993 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0993 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0972 calculate D2E/DX2 analytically ! ! R16 R(5,17) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.512 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.1763 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.1763 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.6512 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.6511 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.4809 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2554 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.4942 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.494 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.1754 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 109.1754 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 105.9881 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.6471 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.2413 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.2411 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.2417 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.2411 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 105.9416 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.2553 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.1757 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 109.1754 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 109.4942 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 109.494 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 105.988 calculate D2E/DX2 analytically ! ! A25 A(4,5,15) 111.1763 calculate D2E/DX2 analytically ! ! A26 A(4,5,16) 111.1762 calculate D2E/DX2 analytically ! ! A27 A(4,5,17) 111.5122 calculate D2E/DX2 analytically ! ! A28 A(15,5,16) 107.4809 calculate D2E/DX2 analytically ! ! A29 A(15,5,17) 107.6513 calculate D2E/DX2 analytically ! ! A30 A(16,5,17) 107.6511 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 57.9023 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) -57.9004 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 59.8538 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -62.2449 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -178.0476 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -59.852 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 178.0493 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) 62.2466 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.9996 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -57.7321 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7323 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -57.724 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,11) 64.5443 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,12) -179.9913 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) 57.7234 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,11) 179.9917 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,12) -64.5439 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 179.9962 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,13) 57.7197 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -57.7277 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 57.7282 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,13) -64.5484 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,14) -179.9958 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -57.7365 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,13) 179.987 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,14) 64.5395 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) -59.8564 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,16) 59.8493 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 179.9963 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,15) 62.2426 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,16) -178.0517 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,17) -57.9047 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,15) 178.0452 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,16) -62.2491 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,17) 57.8979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560122 0.323745 -0.000512 2 6 0 1.283910 -0.523147 -0.000330 3 6 0 -0.000001 0.316267 0.000015 4 6 0 -1.283909 -0.523148 0.000190 5 6 0 -2.560122 0.323745 0.000626 6 1 0 3.458902 -0.303714 -0.000775 7 1 0 2.606452 0.970917 0.884243 8 1 0 2.606071 0.971111 -0.885144 9 1 0 1.282897 -1.184909 0.877492 10 1 0 1.282537 -1.184738 -0.878280 11 1 0 0.000180 0.978864 0.878550 12 1 0 -0.000179 0.979028 -0.878396 13 1 0 -1.282510 -1.184967 0.877968 14 1 0 -1.282926 -1.184683 -0.877804 15 1 0 -2.606080 0.970830 0.885463 16 1 0 -2.606439 0.971198 -0.883925 17 1 0 -3.458904 -0.303711 0.000675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531648 0.000000 3 C 2.560135 1.533963 0.000000 4 C 3.936217 2.567819 1.533961 0.000000 5 C 5.120244 3.936218 2.560132 1.531648 0.000000 6 H 1.096135 2.186033 3.514028 4.747885 6.051641 7 H 1.097164 2.182617 2.829139 4.260128 5.281392 8 H 1.097164 2.182616 2.829124 4.260114 5.281404 9 H 2.162922 1.099319 2.160862 2.792147 4.220632 10 H 2.162920 1.099319 2.160862 2.792142 4.220667 11 H 2.784822 2.162505 1.100390 2.162508 2.784794 12 H 2.784819 2.162502 1.100390 2.162500 2.784849 13 H 4.220635 2.792118 2.160863 1.099319 2.162922 14 H 4.220666 2.792174 2.160859 1.099319 2.162920 15 H 5.281412 4.260120 2.829155 2.182616 1.097164 16 H 5.281379 4.260120 2.829099 2.182615 1.097164 17 H 6.051643 4.747888 3.514027 2.186037 1.096135 6 7 8 9 10 6 H 0.000000 7 H 1.770484 0.000000 8 H 1.770483 1.769387 0.000000 9 H 2.506562 2.529709 3.083196 0.000000 10 H 2.506548 3.083195 2.529718 1.755773 0.000000 11 H 3.792226 2.606290 3.146641 2.515408 3.067909 12 H 3.792214 3.146663 2.606271 3.067907 2.515401 13 H 4.902018 4.446560 4.783126 2.565407 3.108677 14 H 4.902063 4.783167 4.446549 3.108780 2.565464 15 H 6.260502 5.212532 5.504686 4.446507 4.783159 16 H 6.260488 5.504602 5.212510 4.783129 4.446597 17 H 6.917807 6.260505 6.260493 4.902041 4.902045 11 12 13 14 15 11 H 0.000000 12 H 1.756946 0.000000 13 H 2.515443 3.067908 0.000000 14 H 3.067910 2.515370 1.755772 0.000000 15 H 2.606282 3.146742 2.529695 3.083193 0.000000 16 H 3.146559 2.606277 3.083196 2.529732 1.769388 17 H 3.792219 3.792225 2.506581 2.506535 1.770484 16 17 16 H 0.000000 17 H 1.770483 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560122 -0.323745 0.000004 2 6 0 -1.283910 0.523147 0.000021 3 6 0 0.000001 -0.316267 -0.000027 4 6 0 1.283909 0.523147 -0.000021 5 6 0 2.560122 -0.323745 0.000023 6 1 0 -3.458902 0.303714 0.000022 7 1 0 -2.606259 -0.971036 0.884682 8 1 0 -2.606265 -0.970992 -0.884705 9 1 0 -1.282706 1.184791 0.877931 10 1 0 -1.282729 1.184856 -0.877841 11 1 0 0.000012 -0.978982 0.878419 12 1 0 -0.000013 -0.978910 -0.878527 13 1 0 1.282702 1.184849 0.877846 14 1 0 1.282734 1.184800 -0.877925 15 1 0 2.606274 -0.970949 0.884763 16 1 0 2.606245 -0.971079 -0.884624 17 1 0 3.458904 0.303711 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0298017 1.9229649 1.8254394 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -4.837930033174 -0.611789966319 0.000008332144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.837930033174 -0.611789966319 0.000008332144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.837930033174 -0.611789966319 0.000008332144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.837930033174 -0.611789966319 0.000008332144 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.426238287729 0.988604932191 0.000039380478 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.426238287729 0.988604932191 0.000039380478 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.426238287729 0.988604932191 0.000039380478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.426238287729 0.988604932191 0.000039380478 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000002592510 -0.597657329631 -0.000051761019 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.000002592510 -0.597657329631 -0.000051761019 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.000002592510 -0.597657329631 -0.000051761019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000002592510 -0.597657329631 -0.000051761019 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.426236692641 0.988605459352 -0.000039483981 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.426236692641 0.988605459352 -0.000039483981 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.426236692641 0.988605459352 -0.000039483981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.426236692641 0.988605459352 -0.000039483981 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.837929592014 -0.611789541585 0.000043277605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.837929592014 -0.611789541585 0.000043277605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.837929592014 -0.611789541585 0.000043277605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.837929592014 -0.611789541585 0.000043277605 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -6.536377888541 0.573937086604 0.000041010934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -6.536377888541 0.573937086604 0.000041010934 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -4.925115098966 -1.834991937716 1.671807238579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -4.925115098966 -1.834991937716 1.671807238579 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -4.925126147636 -1.834909547087 -1.671850401292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -4.925126147636 -1.834909547087 -1.671850401292 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.423962336157 2.238931340115 1.659049707898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.423962336157 2.238931340115 1.659049707898 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.424006769110 2.239053121363 -1.658879837442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.424006769110 2.239053121363 -1.658879837442 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.000022817780 -1.850007122853 1.659971013473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.000022817780 -1.850007122853 1.659971013473 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.000024897466 -1.849872253514 -1.660176115964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.000024897466 -1.849872253514 -1.660176115964 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.423954671948 2.239040105351 1.658889352792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 2.423954671948 2.239040105351 1.658889352792 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 2.424016885489 2.238948134294 -1.659038442287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 2.424016885489 2.238948134294 -1.659038442287 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 4.925143234302 -1.834827321484 1.671960434046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 4.925143234302 -1.834827321484 1.671960434046 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 4.925090004343 -1.835073998832 -1.671697465961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 4.925090004343 -1.835073998832 -1.671697465961 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 6.536382186440 0.573931069709 -0.000074966136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 6.536382186440 0.573931069709 -0.000074966136 0.1612777588D+00 0.1000000000D+01 There are 99 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 Initial guess read from the checkpoint file: gxx.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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771781677 A.U. after 1 cycles Convg = 0.4786D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 15 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. 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) 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) The electronic state is 1-A. 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-0.031443 -0.031443 -0.002709 -0.002710 -0.000030 -0.000030 7 H 0.580007 -0.032916 -0.004518 0.005276 0.004883 -0.000396 8 H -0.032916 0.580008 0.005276 -0.004517 -0.000396 0.004884 9 H -0.004518 0.005276 0.613460 -0.040299 -0.005519 0.006013 10 H 0.005276 -0.004517 -0.040299 0.613461 0.006013 -0.005519 11 H 0.004883 -0.000396 -0.005519 0.006013 0.619853 -0.041191 12 H -0.000396 0.004884 0.006013 -0.005519 -0.041191 0.619853 13 H 0.000002 0.000007 0.005255 -0.000477 -0.005518 0.006013 14 H 0.000007 0.000002 -0.000477 0.005255 0.006013 -0.005520 15 H -0.000001 0.000000 0.000002 0.000007 0.004883 -0.000396 16 H 0.000000 -0.000001 0.000007 0.000002 -0.000396 0.004883 17 H 0.000000 0.000000 0.000002 0.000002 -0.000030 -0.000030 13 14 15 16 17 1 C 0.000027 0.000027 0.000001 0.000001 0.000001 2 C -0.003616 -0.003615 0.000029 0.000029 -0.000133 3 C -0.040370 -0.040368 -0.004539 -0.004540 0.004113 4 C 0.376542 0.376541 -0.034771 -0.034772 -0.027206 5 C -0.038596 -0.038597 0.377504 0.377504 0.371370 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000002 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000002 0.000000 -0.000001 0.000000 9 H 0.005255 -0.000477 0.000002 0.000007 0.000002 10 H -0.000477 0.005255 0.000007 0.000002 0.000002 11 H -0.005518 0.006013 0.004883 -0.000396 -0.000030 12 H 0.006013 -0.005520 -0.000396 0.004883 -0.000030 13 H 0.613460 -0.040299 -0.004518 0.005276 -0.002709 14 H -0.040299 0.613461 0.005276 -0.004517 -0.002710 15 H -0.004518 0.005276 0.580007 -0.032916 -0.031443 16 H 0.005276 -0.004517 -0.032916 0.580008 -0.031443 17 H -0.002709 -0.002710 -0.031443 -0.031443 0.579294 Mulliken atomic charges: 1 1 C -0.441344 2 C -0.246476 3 C -0.238711 4 C -0.246476 5 C -0.441344 6 H 0.140921 7 H 0.140874 8 H 0.140873 9 H 0.129519 10 H 0.129518 11 H 0.125470 12 H 0.125471 13 H 0.129518 14 H 0.129519 15 H 0.140874 16 H 0.140873 17 H 0.140921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018676 2 C 0.012561 3 C 0.012230 4 C 0.012561 5 C -0.018676 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091036 2 C 0.138983 3 C 0.106449 4 C 0.138983 5 C 0.091037 6 H -0.043986 7 H -0.031590 8 H -0.031589 9 H -0.059487 10 H -0.059487 11 H -0.057105 12 H -0.057107 13 H -0.059486 14 H -0.059487 15 H -0.031590 16 H -0.031589 17 H -0.043986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016129 2 C 0.020010 3 C -0.007763 4 C 0.020010 5 C -0.016129 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0546 Z= 0.0000 Tot= 0.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5172 YY= -35.0341 ZZ= -34.2586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5805 YY= -0.0975 ZZ= 0.6780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1345 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.0508 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.4632 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.2473 YYYY= -118.9385 ZZZZ= -70.1261 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -155.1007 XXZZ= -147.2179 YYZZ= -28.6150 XXYZ= -0.0002 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.841935515017D+02 E-N=-8.245286928462D+02 KE= 1.957133580288D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17590 15.88465 2 (A)--O -10.17589 15.88549 3 (A)--O -10.17348 15.88554 4 (A)--O -10.16998 15.88278 5 (A)--O -10.16998 15.88270 6 (A)--O -0.79451 1.30993 7 (A)--O -0.74444 1.34129 8 (A)--O -0.67044 1.37176 9 (A)--O -0.59444 1.37180 10 (A)--O -0.56997 1.17870 11 (A)--O -0.46924 0.83862 12 (A)--O -0.43141 0.98322 13 (A)--O -0.42658 0.92227 14 (A)--O -0.39740 1.16456 15 (A)--O -0.38995 1.05292 16 (A)--O -0.37278 1.02515 17 (A)--O -0.34865 1.17432 18 (A)--O -0.33152 1.07866 19 (A)--O -0.32170 1.18333 20 (A)--O -0.31733 1.03261 21 (A)--O -0.31077 1.40638 22 (A)--V 0.09364 0.86529 23 (A)--V 0.11121 0.95896 24 (A)--V 0.12802 0.84684 25 (A)--V 0.13567 0.93620 26 (A)--V 0.15347 1.11624 27 (A)--V 0.17476 0.92400 28 (A)--V 0.17494 0.94217 29 (A)--V 0.17885 1.06384 30 (A)--V 0.19743 0.94351 31 (A)--V 0.19914 1.09552 32 (A)--V 0.19967 0.91546 33 (A)--V 0.20549 0.96742 34 (A)--V 0.22756 1.47090 35 (A)--V 0.25595 1.35276 36 (A)--V 0.27615 1.59339 37 (A)--V 0.27622 1.50174 38 (A)--V 0.49238 1.67476 39 (A)--V 0.51475 1.73743 40 (A)--V 0.51700 1.73743 41 (A)--V 0.55151 1.58490 42 (A)--V 0.55873 1.60144 43 (A)--V 0.59271 2.09250 44 (A)--V 0.60134 1.75139 45 (A)--V 0.65247 2.63829 46 (A)--V 0.65735 2.13800 47 (A)--V 0.68622 2.78339 48 (A)--V 0.72008 2.15825 49 (A)--V 0.76365 2.34327 50 (A)--V 0.78348 2.45675 51 (A)--V 0.81334 2.78643 52 (A)--V 0.85377 2.58828 53 (A)--V 0.88311 2.59813 54 (A)--V 0.89414 2.63795 55 (A)--V 0.89924 2.57000 56 (A)--V 0.91110 2.57668 57 (A)--V 0.93042 2.51306 58 (A)--V 0.93633 2.36574 59 (A)--V 0.94624 2.76571 60 (A)--V 0.95478 2.52635 61 (A)--V 0.96363 2.26760 62 (A)--V 0.97906 2.58191 63 (A)--V 0.99186 2.59848 64 (A)--V 1.01308 2.04175 65 (A)--V 1.09378 2.14720 66 (A)--V 1.32618 2.34836 67 (A)--V 1.41756 2.55157 68 (A)--V 1.42718 2.34848 69 (A)--V 1.46053 2.62798 70 (A)--V 1.49420 2.42564 71 (A)--V 1.56460 2.75144 72 (A)--V 1.70076 2.85372 73 (A)--V 1.79646 2.91117 74 (A)--V 1.81233 2.87427 75 (A)--V 1.90008 3.34589 76 (A)--V 1.91277 3.07385 77 (A)--V 1.94189 3.28394 78 (A)--V 1.97365 3.29616 79 (A)--V 1.99333 3.20127 80 (A)--V 2.00189 3.37243 81 (A)--V 2.00975 3.35133 82 (A)--V 2.09074 3.33070 83 (A)--V 2.21266 3.57063 84 (A)--V 2.22846 3.57054 85 (A)--V 2.28245 3.64369 86 (A)--V 2.31130 3.66914 87 (A)--V 2.32603 3.65379 88 (A)--V 2.39790 3.74579 89 (A)--V 2.42697 3.79858 90 (A)--V 2.42701 3.77310 91 (A)--V 2.57538 4.18594 92 (A)--V 2.58030 4.17468 93 (A)--V 2.73690 4.28377 94 (A)--V 2.78716 4.34357 95 (A)--V 4.12102 10.17474 96 (A)--V 4.21087 10.26033 97 (A)--V 4.31743 10.31881 98 (A)--V 4.41234 10.32357 99 (A)--V 4.54008 10.40980 Total kinetic energy from orbitals= 1.957133580288D+02 Exact polarizability: 63.765 0.000 50.999 0.000 0.000 49.718 Approx polarizability: 70.191 0.000 70.274 0.000 0.000 71.742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286059 0.000155233 -0.000000028 2 6 -0.000238957 -0.000082263 -0.000000291 3 6 0.000001456 -0.000026687 -0.000000438 4 6 0.000237299 -0.000082856 -0.000000521 5 6 -0.000285952 0.000155505 -0.000000291 6 1 -0.000044241 -0.000023375 0.000000172 7 1 -0.000028209 -0.000017922 -0.000054749 8 1 -0.000028237 -0.000017987 0.000054716 9 1 0.000056818 -0.000033374 0.000062360 10 1 0.000056528 -0.000033347 -0.000062267 11 1 -0.000000183 0.000066089 0.000046279 12 1 -0.000000213 0.000066930 -0.000045713 13 1 -0.000056698 -0.000033114 0.000062603 14 1 -0.000056301 -0.000033398 -0.000062156 15 1 0.000028183 -0.000017763 -0.000054800 16 1 0.000028142 -0.000018089 0.000054801 17 1 0.000044508 -0.000023582 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286059 RMS 0.000089335 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 184.1935515017 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771895530 A.U. after 8 cycles Convg = 0.4142D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17952 -10.17729 -10.17350 -10.17228 -10.16269 Alpha occ. eigenvalues -- -0.79483 -0.74439 -0.67045 -0.59468 -0.56955 Alpha occ. eigenvalues -- -0.46964 -0.43219 -0.42656 -0.39774 -0.38952 Alpha occ. eigenvalues -- -0.37289 -0.34879 -0.33194 -0.32122 -0.31647 Alpha occ. eigenvalues -- -0.31041 Alpha virt. eigenvalues -- 0.09225 0.11178 0.12756 0.13515 0.15287 Alpha virt. eigenvalues -- 0.17188 0.17402 0.18228 0.19433 0.20033 Alpha virt. eigenvalues -- 0.20310 0.20633 0.22714 0.25597 0.27542 Alpha virt. eigenvalues -- 0.27756 0.49220 0.51402 0.51755 0.54853 Alpha virt. eigenvalues -- 0.56136 0.59267 0.60151 0.65203 0.65785 Alpha virt. eigenvalues -- 0.68645 0.72012 0.76354 0.78354 0.81335 Alpha virt. eigenvalues -- 0.85334 0.88159 0.89331 0.89888 0.91320 Alpha virt. eigenvalues -- 0.93022 0.93734 0.94554 0.95441 0.96385 Alpha virt. eigenvalues -- 0.97884 0.99268 1.01374 1.09382 1.32607 Alpha virt. eigenvalues -- 1.41756 1.42719 1.46039 1.49428 1.56465 Alpha virt. eigenvalues -- 1.70079 1.79637 1.81234 1.89989 1.91270 Alpha virt. eigenvalues -- 1.94173 1.97364 1.99335 2.00167 2.01027 Alpha virt. eigenvalues -- 2.09083 2.21248 2.22824 2.28234 2.31136 Alpha virt. eigenvalues -- 2.32611 2.39800 2.42712 2.42719 2.57412 Alpha virt. eigenvalues -- 2.58148 2.73692 2.78724 4.12074 4.21097 Alpha virt. eigenvalues -- 4.31745 4.41237 4.54017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060229 0.372815 -0.042368 0.003666 -0.000136 0.373561 2 C 0.372815 4.947907 0.389335 -0.035928 0.003664 -0.026937 3 C -0.042368 0.389335 4.971025 0.389053 -0.042122 0.004084 4 C 0.003666 -0.035928 0.389053 4.951650 0.370256 -0.000132 5 C -0.000136 0.003664 -0.042122 0.370256 5.070380 0.000001 6 H 0.373561 -0.026937 0.004084 -0.000132 0.000001 0.566205 7 H 0.377939 -0.035052 -0.004741 0.000033 0.000001 -0.030555 8 H 0.377939 -0.035053 -0.004741 0.000033 0.000001 -0.030555 9 H -0.038084 0.376778 -0.040846 -0.003816 0.000030 -0.002706 10 H -0.038085 0.376778 -0.040846 -0.003815 0.000030 -0.002707 11 H -0.002747 -0.039877 0.372595 -0.040896 -0.003127 -0.000033 12 H -0.002748 -0.039877 0.372593 -0.040894 -0.003127 -0.000033 13 H 0.000024 -0.003411 -0.039893 0.376271 -0.039111 0.000002 14 H 0.000024 -0.003410 -0.039891 0.376270 -0.039111 0.000002 15 H 0.000000 0.000026 -0.004332 -0.034489 0.377048 0.000000 16 H 0.000000 0.000026 -0.004332 -0.034490 0.377048 0.000000 17 H 0.000001 -0.000133 0.004139 -0.027458 0.368917 0.000000 7 8 9 10 11 12 1 C 0.377939 0.377939 -0.038084 -0.038085 -0.002747 -0.002748 2 C -0.035052 -0.035053 0.376778 0.376778 -0.039877 -0.039877 3 C -0.004741 -0.004741 -0.040846 -0.040846 0.372595 0.372593 4 C 0.000033 0.000033 -0.003816 -0.003815 -0.040896 -0.040894 5 C 0.000001 0.000001 0.000030 0.000030 -0.003127 -0.003127 6 H -0.030555 -0.030555 -0.002706 -0.002707 -0.000033 -0.000033 7 H 0.577590 -0.032773 -0.004514 0.005244 0.004881 -0.000402 8 H -0.032773 0.577590 0.005244 -0.004514 -0.000402 0.004881 9 H -0.004514 0.005244 0.612724 -0.040259 -0.005521 0.006008 10 H 0.005244 -0.004514 -0.040259 0.612724 0.006008 -0.005521 11 H 0.004881 -0.000402 -0.005521 0.006008 0.619869 -0.041200 12 H -0.000402 0.004881 0.006008 -0.005521 -0.041200 0.619870 13 H 0.000002 0.000007 0.005259 -0.000477 -0.005522 0.006022 14 H 0.000007 0.000002 -0.000477 0.005258 0.006022 -0.005523 15 H -0.000001 0.000000 0.000003 0.000007 0.004891 -0.000391 16 H 0.000000 -0.000001 0.000007 0.000003 -0.000391 0.004891 17 H 0.000000 0.000000 0.000002 0.000002 -0.000028 -0.000028 13 14 15 16 17 1 C 0.000024 0.000024 0.000000 0.000000 0.000001 2 C -0.003411 -0.003410 0.000026 0.000026 -0.000133 3 C -0.039893 -0.039891 -0.004332 -0.004332 0.004139 4 C 0.376271 0.376270 -0.034489 -0.034490 -0.027458 5 C -0.039111 -0.039111 0.377048 0.377048 0.368917 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000002 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000002 0.000000 -0.000001 0.000000 9 H 0.005259 -0.000477 0.000003 0.000007 0.000002 10 H -0.000477 0.005258 0.000007 0.000003 0.000002 11 H -0.005522 0.006022 0.004891 -0.000391 -0.000028 12 H 0.006022 -0.005523 -0.000391 0.004891 -0.000028 13 H 0.614220 -0.040354 -0.004525 0.005310 -0.002710 14 H -0.040354 0.614221 0.005310 -0.004524 -0.002711 15 H -0.004525 0.005310 0.582440 -0.033065 -0.032342 16 H 0.005310 -0.004524 -0.033065 0.582441 -0.032343 17 H -0.002710 -0.002711 -0.032342 -0.032343 0.592725 Mulliken atomic charges: 1 1 C -0.442033 2 C -0.247652 3 C -0.238714 4 C -0.245314 5 C -0.440642 6 H 0.149803 7 H 0.142341 8 H 0.142341 9 H 0.130168 10 H 0.130168 11 H 0.125477 12 H 0.125478 13 H 0.128886 14 H 0.128886 15 H 0.139421 16 H 0.139420 17 H 0.131966 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007548 2 C 0.012685 3 C 0.012241 4 C 0.012458 5 C -0.029835 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.088053 2 C 0.139747 3 C 0.106363 4 C 0.138195 5 C 0.093956 6 H -0.034983 7 H -0.029725 8 H -0.029725 9 H -0.059257 10 H -0.059256 11 H -0.057078 12 H -0.057079 13 H -0.059667 14 H -0.059668 15 H -0.033403 16 H -0.033402 17 H -0.053070 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006380 2 C 0.021234 3 C -0.007794 4 C 0.018860 5 C -0.025919 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.4976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3063 Y= 0.0545 Z= 0.0000 Tot= 0.3111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5197 YY= -35.0343 ZZ= -34.2588 XY= -0.0115 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5821 YY= -0.0967 ZZ= 0.6788 XY= -0.0115 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0100 YYY= 0.1344 ZZZ= 0.0000 XYY= -0.3211 XXY= 2.0487 XXZ= -0.0001 XZZ= -0.2053 YZZ= -0.4632 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.3125 YYYY= -118.9398 ZZZZ= -70.1267 XXXY= -0.1497 XXXZ= -0.0005 YYYX= 0.0325 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -155.1043 XXZZ= -147.2198 YYZZ= -28.6153 XXYZ= -0.0001 YYXZ= -0.0002 ZZXY= 0.0549 N-N= 1.841935515017D+02 E-N=-8.245285656858D+02 KE= 1.957133824693D+02 Exact polarizability: 63.778 0.050 50.999 0.000 0.000 49.715 Approx polarizability: 70.213 0.061 70.278 0.000 0.000 71.743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340226 -0.000232083 0.000000009 2 6 0.000036821 0.000186541 -0.000000333 3 6 -0.000056043 0.000020464 -0.000000427 4 6 -0.000435133 -0.000008973 -0.000000468 5 6 0.000225383 -0.000095008 -0.000000375 6 1 0.000358190 -0.000150292 0.000000159 7 1 -0.000035220 0.000104669 -0.000089272 8 1 -0.000035170 0.000104718 0.000089238 9 1 -0.000023848 0.000032470 0.000068860 10 1 -0.000023589 0.000032455 -0.000068728 11 1 0.000013592 -0.000065788 0.000048923 12 1 0.000013609 -0.000066607 -0.000048370 13 1 0.000089018 0.000033012 0.000060590 14 1 0.000088600 0.000033322 -0.000060163 15 1 -0.000089425 -0.000068462 -0.000016044 16 1 -0.000089369 -0.000068147 0.000016082 17 1 0.000302809 0.000207710 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435133 RMS 0.000130030 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 184.1935515017 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771895528 A.U. after 8 cycles Convg = 0.4142D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17952 -10.17729 -10.17350 -10.17228 -10.16269 Alpha occ. eigenvalues -- -0.79483 -0.74439 -0.67045 -0.59468 -0.56955 Alpha occ. eigenvalues -- -0.46964 -0.43219 -0.42656 -0.39774 -0.38952 Alpha occ. eigenvalues -- -0.37289 -0.34878 -0.33194 -0.32122 -0.31647 Alpha occ. eigenvalues -- -0.31041 Alpha virt. eigenvalues -- 0.09225 0.11178 0.12756 0.13515 0.15287 Alpha virt. eigenvalues -- 0.17188 0.17402 0.18228 0.19433 0.20033 Alpha virt. eigenvalues -- 0.20310 0.20633 0.22714 0.25597 0.27542 Alpha virt. eigenvalues -- 0.27756 0.49220 0.51402 0.51755 0.54853 Alpha virt. eigenvalues -- 0.56136 0.59267 0.60151 0.65203 0.65785 Alpha virt. eigenvalues -- 0.68645 0.72012 0.76354 0.78354 0.81335 Alpha virt. eigenvalues -- 0.85334 0.88159 0.89331 0.89888 0.91320 Alpha virt. eigenvalues -- 0.93022 0.93734 0.94554 0.95441 0.96385 Alpha virt. eigenvalues -- 0.97884 0.99268 1.01374 1.09382 1.32607 Alpha virt. eigenvalues -- 1.41756 1.42719 1.46039 1.49428 1.56465 Alpha virt. eigenvalues -- 1.70079 1.79637 1.81234 1.89989 1.91270 Alpha virt. eigenvalues -- 1.94173 1.97364 1.99334 2.00167 2.01027 Alpha virt. eigenvalues -- 2.09083 2.21248 2.22824 2.28234 2.31136 Alpha virt. eigenvalues -- 2.32611 2.39800 2.42712 2.42719 2.57412 Alpha virt. eigenvalues -- 2.58148 2.73692 2.78724 4.12074 4.21097 Alpha virt. eigenvalues -- 4.31745 4.41237 4.54017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070380 0.370256 -0.042122 0.003664 -0.000136 0.368917 2 C 0.370256 4.951651 0.389053 -0.035928 0.003666 -0.027459 3 C -0.042122 0.389053 4.971025 0.389335 -0.042368 0.004139 4 C 0.003664 -0.035928 0.389335 4.947906 0.372815 -0.000133 5 C -0.000136 0.003666 -0.042368 0.372815 5.060230 0.000001 6 H 0.368917 -0.027459 0.004139 -0.000133 0.000001 0.592725 7 H 0.377048 -0.034489 -0.004332 0.000026 0.000000 -0.032342 8 H 0.377048 -0.034490 -0.004332 0.000026 0.000000 -0.032342 9 H -0.039111 0.376271 -0.039892 -0.003410 0.000024 -0.002710 10 H -0.039111 0.376270 -0.039892 -0.003410 0.000024 -0.002711 11 H -0.003127 -0.040895 0.372595 -0.039878 -0.002748 -0.000028 12 H -0.003127 -0.040895 0.372594 -0.039875 -0.002748 -0.000028 13 H 0.000030 -0.003816 -0.040847 0.376779 -0.038084 0.000002 14 H 0.000030 -0.003815 -0.040844 0.376778 -0.038085 0.000002 15 H 0.000001 0.000033 -0.004741 -0.035052 0.377939 0.000000 16 H 0.000001 0.000033 -0.004741 -0.035053 0.377939 0.000000 17 H 0.000001 -0.000132 0.004084 -0.026937 0.373561 0.000000 7 8 9 10 11 12 1 C 0.377048 0.377048 -0.039111 -0.039111 -0.003127 -0.003127 2 C -0.034489 -0.034490 0.376271 0.376270 -0.040895 -0.040895 3 C -0.004332 -0.004332 -0.039892 -0.039892 0.372595 0.372594 4 C 0.000026 0.000026 -0.003410 -0.003410 -0.039878 -0.039875 5 C 0.000000 0.000000 0.000024 0.000024 -0.002748 -0.002748 6 H -0.032342 -0.032342 -0.002710 -0.002711 -0.000028 -0.000028 7 H 0.582440 -0.033065 -0.004525 0.005310 0.004891 -0.000391 8 H -0.033065 0.582440 0.005310 -0.004524 -0.000391 0.004891 9 H -0.004525 0.005310 0.614220 -0.040354 -0.005522 0.006022 10 H 0.005310 -0.004524 -0.040354 0.614221 0.006022 -0.005523 11 H 0.004891 -0.000391 -0.005522 0.006022 0.619869 -0.041200 12 H -0.000391 0.004891 0.006022 -0.005523 -0.041200 0.619870 13 H 0.000003 0.000007 0.005259 -0.000477 -0.005521 0.006008 14 H 0.000007 0.000003 -0.000477 0.005258 0.006008 -0.005522 15 H -0.000001 0.000000 0.000002 0.000007 0.004881 -0.000402 16 H 0.000000 -0.000001 0.000007 0.000002 -0.000402 0.004881 17 H 0.000000 0.000000 0.000002 0.000002 -0.000033 -0.000033 13 14 15 16 17 1 C 0.000030 0.000030 0.000001 0.000001 0.000001 2 C -0.003816 -0.003815 0.000033 0.000033 -0.000132 3 C -0.040847 -0.040844 -0.004741 -0.004741 0.004084 4 C 0.376779 0.376778 -0.035052 -0.035053 -0.026937 5 C -0.038084 -0.038085 0.377939 0.377939 0.373561 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000003 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000003 0.000000 -0.000001 0.000000 9 H 0.005259 -0.000477 0.000002 0.000007 0.000002 10 H -0.000477 0.005258 0.000007 0.000002 0.000002 11 H -0.005521 0.006008 0.004881 -0.000402 -0.000033 12 H 0.006008 -0.005522 -0.000402 0.004881 -0.000033 13 H 0.612724 -0.040259 -0.004514 0.005244 -0.002706 14 H -0.040259 0.612724 0.005244 -0.004513 -0.002707 15 H -0.004514 0.005244 0.577589 -0.032773 -0.030555 16 H 0.005244 -0.004513 -0.032773 0.577591 -0.030556 17 H -0.002706 -0.002707 -0.030555 -0.030556 0.566205 Mulliken atomic charges: 1 1 C -0.440642 2 C -0.245314 3 C -0.238714 4 C -0.247652 5 C -0.442033 6 H 0.131966 7 H 0.139421 8 H 0.139421 9 H 0.128886 10 H 0.128886 11 H 0.125477 12 H 0.125477 13 H 0.130168 14 H 0.130169 15 H 0.142341 16 H 0.142340 17 H 0.149803 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029835 2 C 0.012458 3 C 0.012241 4 C 0.012685 5 C -0.007548 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.093956 2 C 0.138195 3 C 0.106364 4 C 0.139746 5 C 0.088054 6 H -0.053070 7 H -0.033402 8 H -0.033402 9 H -0.059668 10 H -0.059668 11 H -0.057078 12 H -0.057080 13 H -0.059256 14 H -0.059257 15 H -0.029726 16 H -0.029725 17 H -0.034983 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025919 2 C 0.018860 3 C -0.007794 4 C 0.021233 5 C -0.006380 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.4976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3063 Y= 0.0545 Z= 0.0000 Tot= 0.3111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5197 YY= -35.0343 ZZ= -34.2588 XY= 0.0116 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5821 YY= -0.0967 ZZ= 0.6788 XY= 0.0116 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0100 YYY= 0.1344 ZZZ= 0.0000 XYY= 0.3211 XXY= 2.0487 XXZ= -0.0001 XZZ= 0.2052 YZZ= -0.4632 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.3125 YYYY= -118.9398 ZZZZ= -70.1267 XXXY= 0.1498 XXXZ= -0.0005 YYYX= -0.0324 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -155.1043 XXZZ= -147.2198 YYZZ= -28.6153 XXYZ= -0.0002 YYXZ= -0.0002 ZZXY= -0.0549 N-N= 1.841935515017D+02 E-N=-8.245285656780D+02 KE= 1.957133824674D+02 Exact polarizability: 63.777 -0.050 50.999 0.000 0.000 49.715 Approx polarizability: 70.213 -0.061 70.278 0.000 0.000 71.743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225491 -0.000094736 0.000000017 2 6 0.000436791 -0.000009565 -0.000000333 3 6 0.000053131 0.000020467 -0.000000442 4 6 -0.000035165 0.000187134 -0.000000453 5 6 0.000340120 -0.000232354 -0.000000374 6 1 -0.000303073 0.000207504 0.000000172 7 1 0.000089430 -0.000068303 -0.000016017 8 1 0.000089485 -0.000068251 0.000015972 9 1 -0.000089115 0.000033274 0.000060371 10 1 -0.000088850 0.000033269 -0.000060249 11 1 -0.000013207 -0.000065781 0.000048920 12 1 -0.000013202 -0.000066618 -0.000048375 13 1 0.000023760 0.000032212 0.000069079 14 1 0.000023331 0.000032503 -0.000068641 15 1 0.000035218 0.000104510 -0.000089323 16 1 0.000035293 0.000104819 0.000089323 17 1 -0.000358457 -0.000150085 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436791 RMS 0.000130147 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 184.1935515017 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771832149 A.U. after 8 cycles Convg = 0.4261D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17706 -10.17706 -10.17283 -10.16914 -10.16914 Alpha occ. eigenvalues -- -0.79472 -0.74450 -0.66980 -0.59458 -0.57022 Alpha occ. eigenvalues -- -0.46946 -0.43154 -0.42658 -0.39712 -0.38959 Alpha occ. eigenvalues -- -0.37157 -0.34866 -0.33178 -0.32189 -0.31759 Alpha occ. eigenvalues -- -0.31086 Alpha virt. eigenvalues -- 0.09335 0.11135 0.12775 0.13559 0.15329 Alpha virt. eigenvalues -- 0.17582 0.17625 0.17969 0.19707 0.19744 Alpha virt. eigenvalues -- 0.19789 0.20747 0.22790 0.25587 0.27582 Alpha virt. eigenvalues -- 0.27655 0.49247 0.51509 0.51694 0.55147 Alpha virt. eigenvalues -- 0.55857 0.59307 0.60152 0.65177 0.65746 Alpha virt. eigenvalues -- 0.68598 0.71982 0.76434 0.78327 0.81337 Alpha virt. eigenvalues -- 0.85322 0.88269 0.89430 0.90031 0.91198 Alpha virt. eigenvalues -- 0.93248 0.93473 0.94585 0.95439 0.96313 Alpha virt. eigenvalues -- 0.98010 0.99174 1.01317 1.09371 1.32646 Alpha virt. eigenvalues -- 1.41749 1.42818 1.46033 1.49339 1.56446 Alpha virt. eigenvalues -- 1.70083 1.79639 1.81208 1.89991 1.91299 Alpha virt. eigenvalues -- 1.94168 1.97379 1.99325 2.00211 2.00930 Alpha virt. eigenvalues -- 2.09077 2.21312 2.22918 2.28150 2.31178 Alpha virt. eigenvalues -- 2.32658 2.39699 2.42709 2.42743 2.57515 Alpha virt. eigenvalues -- 2.58014 2.73667 2.78694 4.12096 4.21114 Alpha virt. eigenvalues -- 4.31810 4.41172 4.53979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062883 0.372395 -0.042273 0.003664 -0.000133 0.369873 2 C 0.372395 4.952550 0.388624 -0.035651 0.003664 -0.027723 3 C -0.042273 0.388624 4.969233 0.388624 -0.042273 0.004156 4 C 0.003664 -0.035651 0.388624 4.952549 0.372395 -0.000137 5 C -0.000133 0.003664 -0.042273 0.372395 5.062883 0.000001 6 H 0.369873 -0.027723 0.004156 -0.000137 0.000001 0.586519 7 H 0.378982 -0.034631 -0.004464 0.000033 0.000000 -0.031456 8 H 0.378982 -0.034632 -0.004465 0.000033 0.000000 -0.031456 9 H -0.038770 0.374746 -0.040518 -0.003733 0.000024 -0.002749 10 H -0.038771 0.374746 -0.040518 -0.003732 0.000024 -0.002749 11 H -0.002838 -0.040267 0.374448 -0.040268 -0.002838 -0.000028 12 H -0.002838 -0.040266 0.374446 -0.040265 -0.002838 -0.000028 13 H 0.000024 -0.003733 -0.040519 0.374747 -0.038770 0.000002 14 H 0.000024 -0.003732 -0.040517 0.374746 -0.038771 0.000002 15 H 0.000000 0.000033 -0.004464 -0.034631 0.378982 0.000000 16 H 0.000000 0.000033 -0.004465 -0.034632 0.378982 0.000000 17 H 0.000001 -0.000137 0.004156 -0.027723 0.369873 0.000000 7 8 9 10 11 12 1 C 0.378982 0.378982 -0.038770 -0.038771 -0.002838 -0.002838 2 C -0.034631 -0.034632 0.374746 0.374746 -0.040267 -0.040266 3 C -0.004464 -0.004465 -0.040518 -0.040518 0.374448 0.374446 4 C 0.000033 0.000033 -0.003733 -0.003732 -0.040268 -0.040265 5 C 0.000000 0.000000 0.000024 0.000024 -0.002838 -0.002838 6 H -0.031456 -0.031456 -0.002749 -0.002749 -0.000028 -0.000028 7 H 0.571954 -0.031857 -0.004518 0.005278 0.004746 -0.000392 8 H -0.031857 0.571955 0.005278 -0.004518 -0.000392 0.004746 9 H -0.004518 0.005278 0.622633 -0.041550 -0.005521 0.006016 10 H 0.005278 -0.004518 -0.041550 0.622635 0.006016 -0.005521 11 H 0.004746 -0.000392 -0.005521 0.006016 0.611136 -0.040005 12 H -0.000392 0.004746 0.006016 -0.005521 -0.040005 0.611137 13 H 0.000002 0.000007 0.005414 -0.000481 -0.005520 0.006016 14 H 0.000007 0.000002 -0.000481 0.005414 0.006016 -0.005522 15 H -0.000001 0.000000 0.000002 0.000007 0.004746 -0.000392 16 H 0.000000 -0.000001 0.000007 0.000002 -0.000392 0.004746 17 H 0.000000 0.000000 0.000002 0.000002 -0.000028 -0.000028 13 14 15 16 17 1 C 0.000024 0.000024 0.000000 0.000000 0.000001 2 C -0.003733 -0.003732 0.000033 0.000033 -0.000137 3 C -0.040519 -0.040517 -0.004464 -0.004465 0.004156 4 C 0.374747 0.374746 -0.034631 -0.034632 -0.027723 5 C -0.038770 -0.038771 0.378982 0.378982 0.369873 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000002 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000002 0.000000 -0.000001 0.000000 9 H 0.005414 -0.000481 0.000002 0.000007 0.000002 10 H -0.000481 0.005414 0.000007 0.000002 0.000002 11 H -0.005520 0.006016 0.004746 -0.000392 -0.000028 12 H 0.006016 -0.005522 -0.000392 0.004746 -0.000028 13 H 0.622634 -0.041551 -0.004518 0.005278 -0.002749 14 H -0.041551 0.622634 0.005278 -0.004517 -0.002750 15 H -0.004518 0.005278 0.571955 -0.031857 -0.031456 16 H 0.005278 -0.004517 -0.031857 0.571955 -0.031456 17 H -0.002749 -0.002750 -0.031456 -0.031456 0.586519 Mulliken atomic charges: 1 1 C -0.441207 2 C -0.246018 3 C -0.239212 4 C -0.246018 5 C -0.441207 6 H 0.135773 7 H 0.146318 8 H 0.146318 9 H 0.123717 10 H 0.123716 11 H 0.130989 12 H 0.130989 13 H 0.123716 14 H 0.123717 15 H 0.146318 16 H 0.146318 17 H 0.135773 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012798 2 C 0.001415 3 C 0.022766 4 C 0.001415 5 C -0.012798 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089230 2 C 0.143412 3 C 0.101617 4 C 0.143412 5 C 0.089230 6 H -0.047782 7 H -0.026946 8 H -0.026946 9 H -0.064772 10 H -0.064773 11 H -0.052231 12 H -0.052232 13 H -0.064772 14 H -0.064773 15 H -0.026947 16 H -0.026945 17 H -0.047782 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012444 2 C 0.013867 3 C -0.002846 4 C 0.013867 5 C -0.012444 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.4913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1904 Z= 0.0000 Tot= 0.1904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5283 YY= -35.0397 ZZ= -34.2364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5935 YY= -0.1049 ZZ= 0.6984 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.5129 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9876 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.7735 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.3685 YYYY= -119.0442 ZZZZ= -70.0473 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -154.7590 XXZZ= -146.9323 YYZZ= -28.6103 XXYZ= -0.0001 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.841935515017D+02 E-N=-8.245302856394D+02 KE= 1.957135420278D+02 Exact polarizability: 63.813 0.000 50.999 0.000 0.000 49.672 Approx polarizability: 70.244 0.000 70.274 0.000 0.000 71.685 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223408 -0.000361959 0.000000014 2 6 0.000213685 -0.000177498 -0.000000331 3 6 -0.000001457 -0.000167445 -0.000000424 4 6 -0.000212027 -0.000176905 -0.000000463 5 6 0.000223300 -0.000362231 -0.000000375 6 1 -0.000095270 0.000067700 0.000000169 7 1 0.000037844 0.000082283 -0.000261833 8 1 0.000037898 0.000082314 0.000261788 9 1 -0.000018763 0.000167795 0.000297036 10 1 -0.000018507 0.000167817 -0.000296915 11 1 0.000000189 0.000055566 -0.000173565 12 1 0.000000208 0.000054712 0.000174111 13 1 0.000018666 0.000167562 0.000297258 14 1 0.000018259 0.000167841 -0.000296826 15 1 -0.000037849 0.000082088 -0.000261863 16 1 -0.000037770 0.000082454 0.000261896 17 1 0.000095004 0.000067906 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362231 RMS 0.000166341 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 184.1935515017 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771913318 A.U. after 8 cycles Convg = 0.4355D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17478 -10.17474 -10.17412 -10.17084 -10.17084 Alpha occ. eigenvalues -- -0.79432 -0.74441 -0.67111 -0.59432 -0.56973 Alpha occ. eigenvalues -- -0.46906 -0.43130 -0.42663 -0.39772 -0.39031 Alpha occ. eigenvalues -- -0.37401 -0.34862 -0.33124 -0.32151 -0.31708 Alpha occ. eigenvalues -- -0.31069 Alpha virt. eigenvalues -- 0.09358 0.11088 0.12806 0.13603 0.15353 Alpha virt. eigenvalues -- 0.17295 0.17417 0.17808 0.19743 0.20122 Alpha virt. eigenvalues -- 0.20176 0.20370 0.22722 0.25603 0.27575 Alpha virt. eigenvalues -- 0.27666 0.49226 0.51440 0.51704 0.55154 Alpha virt. eigenvalues -- 0.55887 0.59232 0.60115 0.65318 0.65722 Alpha virt. eigenvalues -- 0.68647 0.72033 0.76297 0.78368 0.81317 Alpha virt. eigenvalues -- 0.85445 0.88347 0.89395 0.89804 0.91015 Alpha virt. eigenvalues -- 0.92836 0.93807 0.94658 0.95496 0.96414 Alpha virt. eigenvalues -- 0.97810 0.99220 1.01305 1.09386 1.32590 Alpha virt. eigenvalues -- 1.41762 1.42617 1.46072 1.49502 1.56473 Alpha virt. eigenvalues -- 1.70067 1.79651 1.81257 1.90023 1.91254 Alpha virt. eigenvalues -- 1.94208 1.97350 1.99340 2.00166 2.01018 Alpha virt. eigenvalues -- 2.09069 2.21218 2.22772 2.28338 2.31081 Alpha virt. eigenvalues -- 2.32547 2.39881 2.42658 2.42683 2.57560 Alpha virt. eigenvalues -- 2.58044 2.73712 2.78735 4.12107 4.21057 Alpha virt. eigenvalues -- 4.31674 4.41295 4.54036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067351 0.370942 -0.042207 0.003667 -0.000139 0.372806 2 C 0.370942 4.946597 0.389995 -0.036189 0.003667 -0.026693 3 C -0.042207 0.389995 4.972410 0.389996 -0.042207 0.004071 4 C 0.003667 -0.036189 0.389996 4.946596 0.370942 -0.000129 5 C -0.000139 0.003667 -0.042207 0.370942 5.067351 0.000001 6 H 0.372806 -0.026693 0.004071 -0.000129 0.000001 0.572136 7 H 0.375946 -0.034907 -0.004618 0.000026 0.000001 -0.031426 8 H 0.375946 -0.034907 -0.004618 0.000026 0.000001 -0.031427 9 H -0.038420 0.378239 -0.040216 -0.003503 0.000029 -0.002670 10 H -0.038420 0.378239 -0.040216 -0.003502 0.000029 -0.002671 11 H -0.003045 -0.040500 0.370692 -0.040501 -0.003045 -0.000033 12 H -0.003045 -0.040500 0.370690 -0.040499 -0.003045 -0.000033 13 H 0.000029 -0.003503 -0.040218 0.378239 -0.038420 0.000002 14 H 0.000029 -0.003502 -0.040215 0.378238 -0.038420 0.000002 15 H 0.000001 0.000026 -0.004618 -0.034906 0.375947 0.000000 16 H 0.000001 0.000026 -0.004618 -0.034908 0.375946 0.000000 17 H 0.000001 -0.000129 0.004071 -0.026693 0.372806 0.000000 7 8 9 10 11 12 1 C 0.375946 0.375946 -0.038420 -0.038420 -0.003045 -0.003045 2 C -0.034907 -0.034907 0.378239 0.378239 -0.040500 -0.040500 3 C -0.004618 -0.004618 -0.040216 -0.040216 0.370692 0.370690 4 C 0.000026 0.000026 -0.003503 -0.003502 -0.040501 -0.040499 5 C 0.000001 0.000001 0.000029 0.000029 -0.003045 -0.003045 6 H -0.031426 -0.031427 -0.002670 -0.002671 -0.000033 -0.000033 7 H 0.588163 -0.033990 -0.004517 0.005273 0.005025 -0.000400 8 H -0.033990 0.588163 0.005273 -0.004517 -0.000400 0.005025 9 H -0.004517 0.005273 0.604419 -0.039068 -0.005517 0.006009 10 H 0.005273 -0.004517 -0.039068 0.604420 0.006009 -0.005517 11 H 0.005025 -0.000400 -0.005517 0.006009 0.628691 -0.042395 12 H -0.000400 0.005025 0.006009 -0.005517 -0.042395 0.628690 13 H 0.000002 0.000007 0.005101 -0.000472 -0.005516 0.006009 14 H 0.000007 0.000002 -0.000472 0.005100 0.006009 -0.005518 15 H -0.000001 0.000000 0.000002 0.000007 0.005025 -0.000400 16 H 0.000000 -0.000001 0.000007 0.000002 -0.000400 0.005025 17 H 0.000000 0.000000 0.000002 0.000002 -0.000033 -0.000033 13 14 15 16 17 1 C 0.000029 0.000029 0.000001 0.000001 0.000001 2 C -0.003503 -0.003502 0.000026 0.000026 -0.000129 3 C -0.040218 -0.040215 -0.004618 -0.004618 0.004071 4 C 0.378239 0.378238 -0.034906 -0.034908 -0.026693 5 C -0.038420 -0.038420 0.375947 0.375946 0.372806 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000002 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000002 0.000000 -0.000001 0.000000 9 H 0.005101 -0.000472 0.000002 0.000007 0.000002 10 H -0.000472 0.005100 0.000007 0.000002 0.000002 11 H -0.005516 0.006009 0.005025 -0.000400 -0.000033 12 H 0.006009 -0.005518 -0.000400 0.005025 -0.000033 13 H 0.604419 -0.039068 -0.004517 0.005273 -0.002670 14 H -0.039068 0.604420 0.005273 -0.004516 -0.002671 15 H -0.004517 0.005273 0.588161 -0.033990 -0.031426 16 H 0.005273 -0.004516 -0.033990 0.588164 -0.031427 17 H -0.002670 -0.002671 -0.031426 -0.031427 0.572135 Mulliken atomic charges: 1 1 C -0.441444 2 C -0.246901 3 C -0.238174 4 C -0.246901 5 C -0.441444 6 H 0.146064 7 H 0.135415 8 H 0.135415 9 H 0.135301 10 H 0.135301 11 H 0.119935 12 H 0.119936 13 H 0.135301 14 H 0.135301 15 H 0.135416 16 H 0.135414 17 H 0.146064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024550 2 C 0.023701 3 C 0.001697 4 C 0.023702 5 C -0.024550 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.092753 2 C 0.134553 3 C 0.111206 4 C 0.134553 5 C 0.092754 6 H -0.040144 7 H -0.036212 8 H -0.036211 9 H -0.054189 10 H -0.054189 11 H -0.061963 12 H -0.061964 13 H -0.054188 14 H -0.054190 15 H -0.036212 16 H -0.036212 17 H -0.040144 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019814 2 C 0.026175 3 C -0.012721 4 C 0.026175 5 C -0.019814 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.5022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2995 Z= 0.0000 Tot= 0.2995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5066 YY= -35.0302 ZZ= -34.2823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5669 YY= -0.0905 ZZ= 0.6574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7815 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.1143 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.1528 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.1428 YYYY= -118.8423 ZZZZ= -70.2110 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -155.4498 XXZZ= -147.5090 YYZZ= -28.6239 XXYZ= -0.0002 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.841935515017D+02 E-N=-8.245267217298D+02 KE= 1.957131343343D+02 Exact polarizability: 63.714 0.000 50.996 0.000 0.000 49.760 Approx polarizability: 70.143 0.000 70.281 0.000 0.000 71.804 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346312 0.000056823 0.000000011 2 6 0.000264095 0.000329859 -0.000000335 3 6 -0.000001455 0.000233921 -0.000000445 4 6 -0.000262437 0.000330451 -0.000000457 5 6 0.000346207 0.000056553 -0.000000374 6 1 0.000181431 -0.000011164 0.000000161 7 1 0.000017708 -0.000059266 0.000156897 8 1 0.000017759 -0.000059196 -0.000156931 9 1 -0.000095127 -0.000086194 -0.000166082 10 1 -0.000094859 -0.000086234 0.000166214 11 1 0.000000196 -0.000201320 0.000271788 12 1 0.000000199 -0.000202120 -0.000271236 13 1 0.000095040 -0.000086479 -0.000165865 14 1 0.000094599 -0.000086158 0.000166299 15 1 -0.000017700 -0.000059387 0.000156848 16 1 -0.000017647 -0.000059132 -0.000156843 17 1 -0.000181697 -0.000010956 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346312 RMS 0.000156084 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 184.1935515017 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771870449 A.U. after 7 cycles Convg = 0.8316D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17591 -10.17590 -10.17349 -10.16999 -10.16999 Alpha occ. eigenvalues -- -0.79452 -0.74445 -0.67045 -0.59445 -0.56998 Alpha occ. eigenvalues -- -0.46925 -0.43142 -0.42659 -0.39742 -0.38996 Alpha occ. eigenvalues -- -0.37278 -0.34865 -0.33153 -0.32171 -0.31734 Alpha occ. eigenvalues -- -0.31078 Alpha virt. eigenvalues -- 0.09348 0.11114 0.12816 0.13557 0.15345 Alpha virt. eigenvalues -- 0.17350 0.17617 0.17875 0.19752 0.19765 Alpha virt. eigenvalues -- 0.20122 0.20555 0.22759 0.25595 0.27615 Alpha virt. eigenvalues -- 0.27623 0.49237 0.51475 0.51699 0.55150 Alpha virt. eigenvalues -- 0.55872 0.59271 0.60133 0.65246 0.65735 Alpha virt. eigenvalues -- 0.68621 0.72008 0.76365 0.78348 0.81333 Alpha virt. eigenvalues -- 0.85374 0.88312 0.89405 0.89928 0.91108 Alpha virt. eigenvalues -- 0.93041 0.93627 0.94625 0.95483 0.96366 Alpha virt. eigenvalues -- 0.97910 0.99188 1.01309 1.09378 1.32618 Alpha virt. eigenvalues -- 1.41756 1.42717 1.46052 1.49420 1.56459 Alpha virt. eigenvalues -- 1.70075 1.79643 1.81234 1.90007 1.91277 Alpha virt. eigenvalues -- 1.94188 1.97365 1.99333 2.00188 2.00974 Alpha virt. eigenvalues -- 2.09073 2.21265 2.22845 2.28244 2.31129 Alpha virt. eigenvalues -- 2.32602 2.39790 2.42694 2.42702 2.57537 Alpha virt. eigenvalues -- 2.58029 2.73689 2.78715 4.12102 4.21086 Alpha virt. eigenvalues -- 4.31742 4.41233 4.54007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065077 0.371726 -0.042241 0.003665 -0.000136 0.371378 2 C 0.371726 4.949481 0.389376 -0.035926 0.003665 -0.027207 3 C -0.042241 0.389376 4.970721 0.389376 -0.042241 0.004113 4 C 0.003665 -0.035926 0.389376 4.949480 0.371726 -0.000133 5 C -0.000136 0.003665 -0.042241 0.371726 5.065078 0.000001 6 H 0.371378 -0.027207 0.004113 -0.000133 0.000001 0.579284 7 H 0.375576 -0.035336 -0.004662 0.000030 0.000001 -0.032223 8 H 0.379299 -0.034211 -0.004420 0.000029 0.000001 -0.030668 9 H -0.039285 0.374647 -0.041017 -0.003694 0.000026 -0.002686 10 H -0.037914 0.378314 -0.039725 -0.003538 0.000028 -0.002733 11 H -0.002988 -0.041053 0.370648 -0.041055 -0.002988 -0.000034 12 H -0.002893 -0.039723 0.374468 -0.039721 -0.002893 -0.000027 13 H 0.000026 -0.003694 -0.041019 0.374648 -0.039285 0.000002 14 H 0.000028 -0.003539 -0.039724 0.378314 -0.037914 0.000002 15 H 0.000001 0.000030 -0.004662 -0.035335 0.375576 0.000000 16 H 0.000001 0.000029 -0.004420 -0.034211 0.379299 0.000000 17 H 0.000001 -0.000133 0.004113 -0.027207 0.371378 0.000000 7 8 9 10 11 12 1 C 0.375576 0.379299 -0.039285 -0.037914 -0.002988 -0.002893 2 C -0.035336 -0.034211 0.374647 0.378314 -0.041053 -0.039723 3 C -0.004662 -0.004420 -0.041017 -0.039725 0.370648 0.374468 4 C 0.000030 0.000029 -0.003694 -0.003538 -0.041055 -0.039721 5 C 0.000001 0.000001 0.000026 0.000028 -0.002988 -0.002893 6 H -0.032223 -0.030668 -0.002686 -0.002733 -0.000034 -0.000027 7 H 0.590646 -0.032912 -0.004588 0.005284 0.004998 -0.000397 8 H -0.032912 0.569536 0.005268 -0.004448 -0.000395 0.004772 9 H -0.004588 0.005268 0.623895 -0.040296 -0.005603 0.006015 10 H 0.005284 -0.004448 -0.040296 0.603185 0.006011 -0.005437 11 H 0.004998 -0.000395 -0.005603 0.006011 0.630118 -0.041188 12 H -0.000397 0.004772 0.006015 -0.005437 -0.041188 0.609736 13 H 0.000003 0.000007 0.005378 -0.000477 -0.005602 0.006015 14 H 0.000007 0.000002 -0.000477 0.005135 0.006010 -0.005438 15 H -0.000001 0.000000 0.000003 0.000007 0.004998 -0.000397 16 H 0.000000 -0.000001 0.000007 0.000002 -0.000395 0.004772 17 H 0.000000 0.000000 0.000002 0.000002 -0.000034 -0.000027 13 14 15 16 17 1 C 0.000026 0.000028 0.000001 0.000001 0.000001 2 C -0.003694 -0.003539 0.000030 0.000029 -0.000133 3 C -0.041019 -0.039724 -0.004662 -0.004420 0.004113 4 C 0.374648 0.378314 -0.035335 -0.034211 -0.027207 5 C -0.039285 -0.037914 0.375576 0.379299 0.371378 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000003 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000002 0.000000 -0.000001 0.000000 9 H 0.005378 -0.000477 0.000003 0.000007 0.000002 10 H -0.000477 0.005135 0.000007 0.000002 0.000002 11 H -0.005602 0.006010 0.004998 -0.000395 -0.000034 12 H 0.006015 -0.005438 -0.000397 0.004772 -0.000027 13 H 0.623895 -0.040296 -0.004589 0.005268 -0.002685 14 H -0.040296 0.603184 0.005284 -0.004447 -0.002734 15 H -0.004589 0.005284 0.590646 -0.032912 -0.032223 16 H 0.005268 -0.004447 -0.032912 0.569538 -0.030668 17 H -0.002685 -0.002734 -0.032223 -0.030668 0.579283 Mulliken atomic charges: 1 1 C -0.441322 2 C -0.246448 3 C -0.238684 4 C -0.246447 5 C -0.441322 6 H 0.140931 7 H 0.133576 8 H 0.148141 9 H 0.122405 10 H 0.136601 11 H 0.118552 12 H 0.132363 13 H 0.122405 14 H 0.136602 15 H 0.133575 16 H 0.148141 17 H 0.140931 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018674 2 C 0.012559 3 C 0.012231 4 C 0.012560 5 C -0.018675 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090994 2 C 0.138988 3 C 0.106416 4 C 0.138987 5 C 0.090995 6 H -0.043954 7 H -0.037272 8 H -0.025898 9 H -0.064878 10 H -0.054089 11 H -0.062160 12 H -0.052038 13 H -0.064877 14 H -0.054089 15 H -0.037273 16 H -0.025898 17 H -0.043953 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016130 2 C 0.020021 3 C -0.007782 4 C 0.020021 5 C -0.016130 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.4967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0547 Z= -0.2388 Tot= 0.2450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5169 YY= -35.0350 ZZ= -34.2597 XY= 0.0000 XZ= 0.0000 YZ= 0.0236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5797 YY= -0.0978 ZZ= 0.6775 XY= 0.0000 XZ= 0.0000 YZ= 0.0236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1346 ZZZ= -0.5281 XYY= 0.0000 XXY= 2.0521 XXZ= -0.9651 XZZ= 0.0000 YZZ= -0.4630 YYZ= -0.3767 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.2426 YYYY= -118.9431 ZZZZ= -70.1310 XXXY= 0.0001 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0070 ZZZX= 0.0003 ZZZY= 0.0604 XXYY= -155.1040 XXZZ= -147.2223 YYZZ= -28.6177 XXYZ= 0.4260 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.841935515017D+02 E-N=-8.245284761205D+02 KE= 1.957133311838D+02 Exact polarizability: 63.762 0.000 50.998 0.000 -0.044 49.715 Approx polarizability: 70.192 0.000 70.276 0.000 -0.064 71.745 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286379 -0.000148446 -0.000249040 2 6 0.000238852 0.000074620 -0.000334560 3 6 -0.000001453 0.000034046 -0.000348376 4 6 -0.000237202 0.000075210 -0.000334684 5 6 0.000286277 -0.000148718 -0.000249430 6 1 0.000043884 0.000023020 -0.000120576 7 1 0.000061205 -0.000171990 0.000124053 8 1 -0.000005527 0.000202188 0.000217004 9 1 -0.000022635 0.000232400 0.000247557 10 1 -0.000091192 -0.000159770 0.000107635 11 1 0.000000193 -0.000258676 0.000235298 12 1 0.000000205 0.000120323 0.000128911 13 1 0.000022546 0.000232143 0.000247750 14 1 0.000090941 -0.000159717 0.000107746 15 1 -0.000061199 -0.000172139 0.000124053 16 1 0.000005652 0.000202301 0.000217066 17 1 -0.000044169 0.000023207 -0.000120406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348376 RMS 0.000176384 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1935515017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 99 RedAO= T NBF= 99 NBsUse= 99 1.00D-06 NBFU= 99 The nuclear repulsion energy is now 184.1935515017 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -197.771870440 A.U. after 7 cycles Convg = 0.8319D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17591 -10.17590 -10.17349 -10.16999 -10.16999 Alpha occ. eigenvalues -- -0.79452 -0.74445 -0.67045 -0.59445 -0.56998 Alpha occ. eigenvalues -- -0.46925 -0.43142 -0.42659 -0.39742 -0.38996 Alpha occ. eigenvalues -- -0.37278 -0.34865 -0.33153 -0.32171 -0.31734 Alpha occ. eigenvalues -- -0.31078 Alpha virt. eigenvalues -- 0.09348 0.11114 0.12816 0.13557 0.15345 Alpha virt. eigenvalues -- 0.17350 0.17617 0.17875 0.19752 0.19765 Alpha virt. eigenvalues -- 0.20122 0.20555 0.22759 0.25595 0.27615 Alpha virt. eigenvalues -- 0.27623 0.49237 0.51475 0.51699 0.55150 Alpha virt. eigenvalues -- 0.55872 0.59271 0.60133 0.65246 0.65735 Alpha virt. eigenvalues -- 0.68621 0.72008 0.76365 0.78348 0.81333 Alpha virt. eigenvalues -- 0.85374 0.88312 0.89405 0.89928 0.91108 Alpha virt. eigenvalues -- 0.93041 0.93627 0.94625 0.95483 0.96366 Alpha virt. eigenvalues -- 0.97910 0.99188 1.01309 1.09378 1.32618 Alpha virt. eigenvalues -- 1.41756 1.42717 1.46052 1.49420 1.56459 Alpha virt. eigenvalues -- 1.70075 1.79643 1.81234 1.90007 1.91277 Alpha virt. eigenvalues -- 1.94188 1.97365 1.99333 2.00188 2.00974 Alpha virt. eigenvalues -- 2.09073 2.21265 2.22845 2.28244 2.31129 Alpha virt. eigenvalues -- 2.32602 2.39790 2.42694 2.42702 2.57537 Alpha virt. eigenvalues -- 2.58029 2.73689 2.78715 4.12102 4.21086 Alpha virt. eigenvalues -- 4.31742 4.41233 4.54007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065077 0.371726 -0.042241 0.003665 -0.000136 0.371378 2 C 0.371726 4.949481 0.389375 -0.035926 0.003665 -0.027207 3 C -0.042241 0.389375 4.970721 0.389376 -0.042241 0.004113 4 C 0.003665 -0.035926 0.389376 4.949480 0.371726 -0.000133 5 C -0.000136 0.003665 -0.042241 0.371726 5.065078 0.000001 6 H 0.371378 -0.027207 0.004113 -0.000133 0.000001 0.579283 7 H 0.379299 -0.034211 -0.004420 0.000029 0.000001 -0.030668 8 H 0.375576 -0.035336 -0.004662 0.000030 0.000001 -0.032223 9 H -0.037914 0.378315 -0.039726 -0.003539 0.000028 -0.002733 10 H -0.039286 0.374647 -0.041017 -0.003694 0.000026 -0.002686 11 H -0.002893 -0.039723 0.374470 -0.039724 -0.002893 -0.000027 12 H -0.002988 -0.041053 0.370646 -0.041052 -0.002988 -0.000034 13 H 0.000028 -0.003539 -0.039727 0.378315 -0.037914 0.000002 14 H 0.000026 -0.003694 -0.041016 0.374647 -0.039286 0.000002 15 H 0.000001 0.000029 -0.004420 -0.034210 0.379299 0.000000 16 H 0.000001 0.000030 -0.004662 -0.035337 0.375576 0.000000 17 H 0.000001 -0.000133 0.004113 -0.027207 0.371378 0.000000 7 8 9 10 11 12 1 C 0.379299 0.375576 -0.037914 -0.039286 -0.002893 -0.002988 2 C -0.034211 -0.035336 0.378315 0.374647 -0.039723 -0.041053 3 C -0.004420 -0.004662 -0.039726 -0.041017 0.374470 0.370646 4 C 0.000029 0.000030 -0.003539 -0.003694 -0.039724 -0.041052 5 C 0.000001 0.000001 0.000028 0.000026 -0.002893 -0.002988 6 H -0.030668 -0.032223 -0.002733 -0.002686 -0.000027 -0.000034 7 H 0.569536 -0.032912 -0.004448 0.005268 0.004772 -0.000395 8 H -0.032912 0.590647 0.005284 -0.004588 -0.000397 0.004998 9 H -0.004448 0.005284 0.603184 -0.040296 -0.005437 0.006011 10 H 0.005268 -0.004588 -0.040296 0.623895 0.006015 -0.005603 11 H 0.004772 -0.000397 -0.005437 0.006015 0.609737 -0.041188 12 H -0.000395 0.004998 0.006011 -0.005603 -0.041188 0.630119 13 H 0.000002 0.000007 0.005136 -0.000477 -0.005436 0.006011 14 H 0.000007 0.000003 -0.000477 0.005377 0.006015 -0.005604 15 H -0.000001 0.000000 0.000002 0.000007 0.004772 -0.000395 16 H 0.000000 -0.000001 0.000007 0.000003 -0.000397 0.004998 17 H 0.000000 0.000000 0.000002 0.000002 -0.000027 -0.000034 13 14 15 16 17 1 C 0.000028 0.000026 0.000001 0.000001 0.000001 2 C -0.003539 -0.003694 0.000029 0.000030 -0.000133 3 C -0.039727 -0.041016 -0.004420 -0.004662 0.004113 4 C 0.378315 0.374647 -0.034210 -0.035337 -0.027207 5 C -0.037914 -0.039286 0.379299 0.375576 0.371378 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000002 0.000007 -0.000001 0.000000 0.000000 8 H 0.000007 0.000003 0.000000 -0.000001 0.000000 9 H 0.005136 -0.000477 0.000002 0.000007 0.000002 10 H -0.000477 0.005377 0.000007 0.000003 0.000002 11 H -0.005436 0.006015 0.004772 -0.000397 -0.000027 12 H 0.006011 -0.005604 -0.000395 0.004998 -0.000034 13 H 0.603184 -0.040296 -0.004448 0.005284 -0.002733 14 H -0.040296 0.623896 0.005268 -0.004588 -0.002686 15 H -0.004448 0.005268 0.569535 -0.032912 -0.030668 16 H 0.005284 -0.004588 -0.032912 0.590647 -0.032224 17 H -0.002733 -0.002686 -0.030668 -0.032224 0.579284 Mulliken atomic charges: 1 1 C -0.441322 2 C -0.246448 3 C -0.238684 4 C -0.246447 5 C -0.441322 6 H 0.140931 7 H 0.148141 8 H 0.133575 9 H 0.136602 10 H 0.122405 11 H 0.132362 12 H 0.118552 13 H 0.136601 14 H 0.122405 15 H 0.148142 16 H 0.133575 17 H 0.140930 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018674 2 C 0.012559 3 C 0.012230 4 C 0.012559 5 C -0.018674 6 H 0.000000 7 H 0.000000 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090994 2 C 0.138988 3 C 0.106416 4 C 0.138988 5 C 0.090995 6 H -0.043953 7 H -0.025899 8 H -0.037272 9 H -0.054089 10 H -0.064878 11 H -0.052037 12 H -0.062162 13 H -0.054088 14 H -0.064879 15 H -0.025899 16 H -0.037272 17 H -0.043954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016130 2 C 0.020021 3 C -0.007783 4 C 0.020021 5 C -0.016130 6 H 0.000000 7 H 0.000000 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.4967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0547 Z= 0.2388 Tot= 0.2450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5169 YY= -35.0350 ZZ= -34.2597 XY= 0.0000 XZ= 0.0000 YZ= -0.0236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5797 YY= -0.0978 ZZ= 0.6775 XY= 0.0000 XZ= 0.0000 YZ= -0.0236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1346 ZZZ= 0.5281 XYY= 0.0000 XXY= 2.0521 XXZ= 0.9649 XZZ= 0.0000 YZZ= -0.4630 YYZ= 0.3767 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.2427 YYYY= -118.9431 ZZZZ= -70.1310 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0001 YYYZ= -0.0070 ZZZX= 0.0003 ZZZY= -0.0605 XXYY= -155.1040 XXZZ= -147.2222 YYZZ= -28.6177 XXYZ= -0.4264 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 1.841935515017D+02 E-N=-8.245284761100D+02 KE= 1.957133312310D+02 Exact polarizability: 63.762 0.000 50.998 0.000 0.044 49.715 Approx polarizability: 70.192 0.000 70.276 0.000 0.064 71.745 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286379 -0.000148453 0.000249067 2 6 0.000238853 0.000074617 0.000333891 3 6 -0.000001459 0.000034044 0.000347510 4 6 -0.000237188 0.000075211 0.000333766 5 6 0.000286268 -0.000148724 0.000248676 6 1 0.000043897 0.000023012 0.000120906 7 1 -0.000005581 0.000202143 -0.000217023 8 1 0.000061255 -0.000171934 -0.000124115 9 1 -0.000091461 -0.000159757 -0.000107535 10 1 -0.000022380 0.000232392 -0.000247401 11 1 0.000000192 0.000121156 -0.000128336 12 1 0.000000202 -0.000259499 -0.000234778 13 1 0.000091365 -0.000160020 -0.000107291 14 1 0.000022123 0.000232441 -0.000247340 15 1 0.000005578 0.000201974 -0.000217097 16 1 -0.000061141 -0.000171842 -0.000123980 17 1 -0.000044144 0.000023239 0.000121077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347510 RMS 0.000176280 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.1871955638D-08 Isotropic polarizability= 54.83 Bohr**3. 1 2 3 1 0.637660D+02 2 0.167664D-05 0.509969D+02 3 -0.122863D-04 -0.189834D-04 0.497147D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 6.2963318984D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 5.4157682326D-04 Max difference in off-diagonal hyperpolarizabilities= 3.8597877335D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.769801D-03 K= 2 block: 1 2 1 0.262327D+02 2 -0.132425D-03 0.833386D+00 K= 3 block: 1 2 3 1 -0.546433D-03 2 -0.157412D-02 -0.107584D-02 3 -0.805602D-04 -0.231997D+02 0.167880D-02 Full mass-weighted force constant matrix: Low frequencies --- -11.0476 -0.0003 0.0004 0.0010 16.4703 35.3825 Low frequencies --- 113.2883 116.5417 176.9931 Diagonal vibrational polarizability: 0.5045180 0.6663821 0.9196192 Diagonal vibrational hyperpolarizability: -0.0001278 -1.0130305 -0.0001350 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 113.2782 116.5405 176.9931 Red. masses -- 1.5157 2.2881 2.5271 Frc consts -- 0.0115 0.0183 0.0466 IR Inten -- 0.0000 0.0042 0.0235 Raman Activ -- 0.0000 0.0001 0.0522 Depolar (P) -- 0.7500 0.7500 0.4524 Depolar (U) -- 0.8571 0.8571 0.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.16 -0.11 0.16 0.00 2 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.06 -0.09 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 -0.20 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 -0.05 -0.06 -0.09 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.16 0.11 0.16 0.00 6 1 0.00 0.00 0.13 0.00 0.00 0.34 0.04 0.37 0.00 7 1 0.02 -0.25 -0.25 0.17 -0.02 0.15 -0.26 0.17 0.00 8 1 -0.02 0.25 -0.25 -0.17 0.02 0.15 -0.26 0.17 0.00 9 1 -0.02 -0.17 0.27 0.14 -0.03 -0.02 0.16 -0.09 0.00 10 1 0.02 0.17 0.27 -0.14 0.03 -0.02 0.16 -0.09 0.00 11 1 0.09 0.00 0.00 0.00 -0.18 -0.39 0.00 -0.19 0.01 12 1 -0.09 0.00 0.00 0.00 0.18 -0.39 0.00 -0.19 -0.01 13 1 -0.02 0.17 -0.27 -0.14 -0.03 -0.02 -0.16 -0.09 0.00 14 1 0.02 -0.17 -0.27 0.14 0.03 -0.02 -0.16 -0.09 0.00 15 1 0.02 0.25 0.25 -0.17 -0.02 0.15 0.26 0.17 0.00 16 1 -0.02 -0.25 0.25 0.16 0.02 0.15 0.26 0.17 0.00 17 1 0.00 0.00 -0.13 0.00 0.00 0.34 -0.04 0.37 0.00 4 5 6 A A A Frequencies -- 243.0892 250.7656 395.5587 Red. masses -- 1.0822 1.1626 2.3404 Frc consts -- 0.0377 0.0431 0.2158 IR Inten -- 0.0017 0.0000 0.0027 Raman Activ -- 0.0060 0.0022 0.0521 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.11 -0.03 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.08 -0.05 0.18 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.00 -0.15 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.08 -0.05 -0.18 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.03 0.00 6 1 0.00 0.00 0.39 0.00 0.00 0.42 -0.07 -0.30 0.00 7 1 0.21 -0.26 -0.18 0.24 -0.23 -0.14 0.31 -0.05 -0.01 8 1 -0.21 0.26 -0.18 -0.24 0.23 -0.14 0.31 -0.05 0.01 9 1 -0.01 0.06 -0.08 0.01 0.07 -0.14 -0.06 0.16 0.01 10 1 0.01 -0.06 -0.08 -0.01 -0.07 -0.14 -0.06 0.16 -0.01 11 1 0.00 0.13 0.16 -0.06 0.00 0.00 -0.30 0.00 0.00 12 1 0.00 -0.13 0.16 0.06 0.00 0.00 -0.30 0.00 0.00 13 1 0.01 0.06 -0.08 0.01 -0.07 0.14 -0.06 -0.16 -0.01 14 1 -0.01 -0.06 -0.08 -0.01 0.07 0.14 -0.06 -0.16 0.01 15 1 -0.21 -0.26 -0.18 0.24 0.23 0.14 0.31 0.05 0.01 16 1 0.21 0.26 -0.18 -0.24 -0.23 0.14 0.31 0.05 -0.01 17 1 0.00 0.00 0.39 0.00 0.00 -0.42 -0.07 0.30 0.00 7 8 9 A A A Frequencies -- 397.8236 740.6618 774.0374 Red. masses -- 3.3536 1.0648 1.1124 Frc consts -- 0.3127 0.3442 0.3927 IR Inten -- 0.0029 3.9761 0.0000 Raman Activ -- 4.5489 0.0238 0.0006 Depolar (P) -- 0.2041 0.7500 0.7500 Depolar (U) -- 0.3390 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 2 6 0.19 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 3 6 0.00 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 4 6 -0.19 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 5 6 -0.25 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 6 1 0.20 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.11 7 1 0.30 0.04 0.00 0.08 0.09 0.07 -0.19 -0.16 -0.11 8 1 0.30 0.04 0.00 -0.08 -0.09 0.07 0.19 0.16 -0.11 9 1 0.28 0.01 0.00 0.05 -0.30 0.19 0.04 0.34 -0.19 10 1 0.28 0.01 0.00 -0.05 0.30 0.19 -0.04 -0.34 -0.19 11 1 0.00 -0.11 0.01 0.00 0.38 0.24 0.17 0.00 0.00 12 1 0.00 -0.11 -0.01 0.00 -0.38 0.24 -0.17 0.00 0.00 13 1 -0.28 0.01 0.00 -0.05 -0.30 0.19 0.04 -0.34 0.19 14 1 -0.28 0.01 0.00 0.05 0.30 0.19 -0.04 0.34 0.19 15 1 -0.30 0.04 0.00 -0.08 0.09 0.07 -0.19 0.16 0.11 16 1 -0.30 0.04 0.00 0.08 -0.09 0.07 0.19 -0.16 0.11 17 1 -0.20 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.11 10 11 12 A A A Frequencies -- 877.3124 880.9376 934.2121 Red. masses -- 1.1555 1.7555 2.1771 Frc consts -- 0.5240 0.8027 1.1195 IR Inten -- 1.3955 1.0601 2.0934 Raman Activ -- 0.4934 12.0801 0.1480 Depolar (P) -- 0.7500 0.3921 0.7500 Depolar (U) -- 0.8571 0.5634 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.08 0.03 0.00 -0.15 -0.02 0.00 2 6 0.00 0.00 -0.03 -0.04 0.10 0.00 0.03 0.11 0.00 3 6 0.00 0.00 0.09 0.00 -0.18 0.00 0.18 0.00 0.00 4 6 0.00 0.00 -0.03 0.04 0.10 0.00 0.03 -0.11 0.00 5 6 0.00 0.00 -0.04 0.08 0.03 0.00 -0.15 0.02 0.00 6 1 0.00 0.00 0.16 -0.37 -0.39 0.00 -0.39 -0.36 0.00 7 1 0.25 0.19 0.11 0.22 -0.03 -0.03 0.08 -0.08 -0.03 8 1 -0.25 -0.19 0.11 0.22 -0.03 0.03 0.08 -0.08 0.03 9 1 -0.24 -0.10 0.05 0.12 0.09 0.01 0.14 0.12 0.00 10 1 0.24 0.10 0.05 0.12 0.09 -0.01 0.14 0.12 0.00 11 1 0.00 -0.29 -0.13 0.00 -0.16 0.01 0.26 0.00 0.00 12 1 0.00 0.29 -0.13 0.00 -0.16 -0.01 0.26 0.00 0.00 13 1 0.24 -0.10 0.05 -0.12 0.09 0.01 0.14 -0.12 0.00 14 1 -0.24 0.10 0.05 -0.12 0.09 -0.01 0.14 -0.12 0.00 15 1 -0.25 0.19 0.11 -0.22 -0.03 -0.03 0.08 0.08 0.03 16 1 0.25 -0.19 0.11 -0.22 -0.03 0.03 0.08 0.08 -0.03 17 1 0.00 0.00 0.16 0.37 -0.39 0.00 -0.39 0.36 0.00 13 14 15 A A A Frequencies -- 1005.7375 1049.9930 1053.4448 Red. masses -- 1.1213 1.9113 2.9507 Frc consts -- 0.6683 1.2415 1.9293 IR Inten -- 0.0000 1.5986 0.4432 Raman Activ -- 0.0024 3.8552 2.2009 Depolar (P) -- 0.7500 0.7500 0.1801 Depolar (U) -- 0.8571 0.8571 0.3052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.04 0.13 0.00 0.13 0.12 0.00 2 6 0.00 0.00 -0.05 -0.11 -0.10 0.00 -0.22 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 4 6 0.00 0.00 0.05 -0.11 0.10 0.00 0.22 -0.06 0.00 5 6 0.00 0.00 -0.05 0.04 -0.13 0.00 -0.13 0.12 0.00 6 1 0.00 0.00 -0.13 -0.20 -0.22 0.00 0.11 0.08 0.00 7 1 -0.20 -0.16 -0.08 0.36 0.06 -0.03 0.21 0.12 0.00 8 1 0.20 0.16 -0.08 0.36 0.06 0.03 0.21 0.12 0.00 9 1 0.29 -0.12 0.05 0.02 -0.10 -0.01 -0.35 -0.07 0.00 10 1 -0.29 0.12 0.05 0.02 -0.10 0.01 -0.35 -0.07 0.00 11 1 -0.36 0.00 0.00 0.29 0.00 0.00 0.00 -0.14 -0.01 12 1 0.36 0.00 0.00 0.29 0.00 0.00 0.00 -0.14 0.01 13 1 0.29 0.12 -0.05 0.02 0.10 0.01 0.35 -0.07 0.00 14 1 -0.29 -0.12 -0.05 0.02 0.10 -0.01 0.35 -0.07 0.00 15 1 -0.20 0.16 0.08 0.36 -0.06 0.03 -0.21 0.12 0.00 16 1 0.20 -0.16 0.08 0.36 -0.06 -0.03 -0.21 0.12 0.00 17 1 0.00 0.00 0.13 -0.20 0.22 0.00 -0.11 0.08 0.00 16 17 18 A A A Frequencies -- 1083.0722 1173.3865 1223.9503 Red. masses -- 1.9577 2.2614 1.8156 Frc consts -- 1.3531 1.8345 1.6025 IR Inten -- 1.0288 1.0270 0.0962 Raman Activ -- 7.8309 4.8578 0.8277 Depolar (P) -- 0.7500 0.3340 0.7500 Depolar (U) -- 0.8571 0.5008 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 -0.09 2 6 -0.12 0.08 0.00 0.02 -0.16 0.00 0.00 0.00 0.14 3 6 0.20 0.00 0.00 0.00 0.19 0.00 0.00 0.00 -0.14 4 6 -0.12 -0.08 0.00 -0.02 -0.16 0.00 0.00 0.00 0.14 5 6 0.06 0.00 0.00 0.04 0.10 0.00 0.00 0.00 -0.09 6 1 0.17 0.17 0.00 -0.27 -0.25 0.00 0.00 0.00 0.17 7 1 -0.08 0.05 0.03 0.31 0.00 -0.05 0.20 0.20 0.08 8 1 -0.08 0.05 -0.03 0.31 0.00 0.05 -0.20 -0.20 0.08 9 1 -0.39 0.08 0.00 0.14 -0.15 -0.01 -0.01 0.28 -0.08 10 1 -0.39 0.08 0.00 0.14 -0.15 0.01 0.01 -0.28 -0.08 11 1 0.26 0.00 0.00 0.00 0.17 -0.01 0.00 0.28 0.08 12 1 0.26 0.00 0.00 0.00 0.17 0.01 0.00 -0.28 0.08 13 1 -0.39 -0.08 0.00 -0.14 -0.15 -0.01 0.01 0.28 -0.08 14 1 -0.39 -0.08 0.00 -0.14 -0.15 0.01 -0.01 -0.28 -0.08 15 1 -0.08 -0.05 -0.03 -0.31 0.00 -0.05 -0.20 0.20 0.08 16 1 -0.08 -0.05 0.03 -0.31 0.00 0.05 0.20 -0.20 0.08 17 1 0.17 -0.17 0.00 0.27 -0.25 0.00 0.00 0.00 0.17 19 20 21 A A A Frequencies -- 1284.0054 1308.7432 1343.2322 Red. masses -- 1.3225 1.3169 1.1517 Frc consts -- 1.2847 1.3289 1.2243 IR Inten -- 0.0000 6.2277 0.5806 Raman Activ -- 2.7801 0.0463 0.0266 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.02 0.05 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.09 0.07 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.09 0.07 0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.08 -0.02 -0.05 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 -0.15 -0.14 -0.12 0.00 0.00 0.00 0.07 7 1 -0.16 -0.18 -0.06 0.08 -0.03 -0.05 0.09 0.10 0.03 8 1 0.16 0.18 -0.06 0.08 -0.03 0.05 -0.09 -0.10 0.03 9 1 -0.30 -0.16 0.04 -0.31 -0.03 -0.01 0.46 -0.01 0.01 10 1 0.30 0.16 0.04 -0.31 -0.03 0.01 -0.46 0.01 0.01 11 1 0.33 0.00 0.00 -0.49 0.00 0.00 0.00 -0.16 -0.03 12 1 -0.33 0.00 0.00 -0.49 0.00 0.00 0.00 0.16 -0.03 13 1 -0.30 0.16 -0.04 -0.31 0.03 0.01 -0.46 -0.01 0.01 14 1 0.30 -0.16 -0.04 -0.31 0.03 -0.01 0.46 0.01 0.01 15 1 -0.16 0.18 0.06 0.08 0.03 0.05 -0.09 0.10 0.03 16 1 0.16 -0.18 0.06 0.08 0.03 -0.05 0.09 -0.10 0.03 17 1 0.00 0.00 0.15 -0.14 0.12 0.00 0.00 0.00 0.07 22 23 24 A A A Frequencies -- 1349.0251 1389.4805 1425.2922 Red. masses -- 1.0485 1.4157 1.6247 Frc consts -- 1.1243 1.6104 1.9446 IR Inten -- 0.0000 0.1487 2.0877 Raman Activ -- 31.8635 0.2919 2.5831 Depolar (P) -- 0.7500 0.4456 0.7500 Depolar (U) -- 0.8571 0.6165 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.04 0.00 0.03 -0.01 0.00 2 6 0.00 0.00 -0.04 -0.13 0.00 0.00 -0.12 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.03 0.00 0.16 0.00 0.00 4 6 0.00 0.00 0.04 0.13 0.00 0.00 -0.12 0.01 0.00 5 6 0.00 0.00 0.02 -0.01 -0.04 0.00 0.03 0.01 0.00 6 1 0.00 0.00 -0.01 0.14 0.14 0.00 0.02 -0.02 0.00 7 1 0.05 0.03 0.00 0.01 0.08 0.08 -0.07 0.04 0.03 8 1 -0.05 -0.03 0.00 0.01 0.08 -0.08 -0.07 0.04 -0.03 9 1 0.32 -0.07 0.01 0.46 0.01 0.00 0.34 -0.01 0.00 10 1 -0.32 0.07 0.01 0.46 0.01 0.00 0.34 -0.01 0.00 11 1 0.52 0.00 0.00 0.00 0.00 -0.02 -0.48 0.00 0.00 12 1 -0.52 0.00 0.00 0.00 0.00 0.02 -0.48 0.00 0.00 13 1 0.32 0.07 -0.01 -0.46 0.01 0.00 0.34 0.01 0.00 14 1 -0.32 -0.07 -0.01 -0.46 0.01 0.00 0.34 0.01 0.00 15 1 0.05 -0.03 0.00 -0.01 0.08 0.08 -0.07 -0.04 -0.03 16 1 -0.05 0.03 0.00 -0.01 0.08 -0.08 -0.07 -0.04 0.03 17 1 0.00 0.00 0.01 -0.14 0.14 0.00 0.02 0.02 0.00 25 26 27 A A A Frequencies -- 1440.2486 1443.2223 1516.3816 Red. masses -- 1.2297 1.2599 1.0702 Frc consts -- 1.5029 1.5461 1.4499 IR Inten -- 0.3194 1.9291 0.0051 Raman Activ -- 3.8576 3.0927 42.8493 Depolar (P) -- 0.7500 0.6817 0.7480 Depolar (U) -- 0.8571 0.8107 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.00 -0.09 -0.05 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.03 0.00 3 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.03 0.00 5 6 0.08 -0.05 0.00 0.09 -0.05 0.00 0.00 -0.01 0.00 6 1 -0.21 -0.35 0.00 0.20 0.34 0.00 -0.01 -0.01 0.00 7 1 -0.36 -0.12 -0.13 0.36 0.11 0.13 0.00 0.06 0.04 8 1 -0.36 -0.12 0.13 0.36 0.11 -0.13 0.00 0.06 -0.04 9 1 -0.01 -0.01 0.01 -0.09 0.02 -0.01 0.00 -0.25 0.20 10 1 -0.01 -0.01 -0.01 -0.09 0.02 0.01 0.00 -0.25 -0.20 11 1 0.07 0.00 0.00 0.00 -0.03 -0.01 0.00 0.41 0.33 12 1 0.07 0.00 0.00 0.00 -0.03 0.01 0.00 0.41 -0.33 13 1 -0.01 0.01 -0.01 0.09 0.02 -0.01 0.00 -0.25 0.20 14 1 -0.01 0.01 0.01 0.09 0.02 0.01 0.00 -0.25 -0.20 15 1 -0.36 0.12 0.13 -0.36 0.11 0.13 0.00 0.06 0.04 16 1 -0.36 0.12 -0.13 -0.36 0.11 -0.13 0.00 0.06 -0.04 17 1 -0.21 0.35 0.00 -0.20 0.34 0.00 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1518.4113 1527.7831 1529.2098 Red. masses -- 1.0613 1.0573 1.0400 Frc consts -- 1.4417 1.4540 1.4329 IR Inten -- 0.7682 0.4256 11.5974 Raman Activ -- 0.0214 24.9531 0.0726 Depolar (P) -- 0.7500 0.7436 0.7500 Depolar (U) -- 0.8571 0.8529 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 -0.04 2 6 -0.01 -0.05 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 5 6 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.04 6 1 0.07 0.11 0.00 -0.12 -0.19 0.00 0.00 0.00 0.50 7 1 0.03 -0.20 -0.15 -0.07 0.30 0.22 -0.33 0.10 0.04 8 1 0.03 -0.20 0.15 -0.07 0.30 -0.22 0.33 -0.10 0.04 9 1 0.03 0.33 -0.26 -0.03 -0.14 0.11 -0.02 -0.02 0.00 10 1 0.03 0.33 0.26 -0.03 -0.14 -0.11 0.02 0.02 0.00 11 1 0.00 0.00 0.00 0.00 -0.23 -0.20 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.23 0.20 0.00 0.00 0.00 13 1 0.03 -0.33 0.26 0.03 -0.14 0.11 0.02 -0.02 0.00 14 1 0.03 -0.33 -0.26 0.03 -0.14 -0.11 -0.02 0.02 0.00 15 1 0.03 0.20 0.15 0.07 0.30 0.22 0.33 0.10 0.04 16 1 0.03 0.20 -0.15 0.07 0.30 -0.22 -0.33 -0.10 0.04 17 1 0.07 -0.11 0.00 0.12 -0.19 0.00 0.00 0.00 0.50 31 32 33 A A A Frequencies -- 1530.0671 1537.4595 1545.1677 Red. masses -- 1.0420 1.0741 1.0900 Frc consts -- 1.4372 1.4958 1.5334 IR Inten -- 0.0000 1.0949 3.9301 Raman Activ -- 36.9885 0.6960 2.1681 Depolar (P) -- 0.7500 0.7500 0.7027 Depolar (U) -- 0.8571 0.8571 0.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.02 0.03 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 -0.02 -0.02 0.04 0.00 -0.01 0.05 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.00 0.01 0.05 0.00 5 6 0.00 0.00 0.04 -0.02 -0.03 0.00 0.01 0.02 0.00 6 1 0.00 0.00 0.50 0.12 0.20 0.00 0.07 0.13 0.00 7 1 -0.33 0.10 0.04 0.07 -0.31 -0.23 0.04 -0.21 -0.16 8 1 0.33 -0.10 0.04 0.07 -0.31 0.23 0.04 -0.21 0.16 9 1 -0.01 -0.02 0.00 0.03 -0.19 0.17 0.02 -0.25 0.22 10 1 0.01 0.02 0.00 0.03 -0.19 -0.17 0.02 -0.25 -0.22 11 1 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 -0.26 -0.22 12 1 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 -0.26 0.22 13 1 -0.01 0.02 0.00 0.03 0.19 -0.17 -0.02 -0.25 0.22 14 1 0.01 -0.02 0.00 0.03 0.19 0.17 -0.02 -0.25 -0.22 15 1 -0.33 -0.10 -0.04 0.07 0.31 0.23 -0.04 -0.21 -0.16 16 1 0.33 0.10 -0.04 0.07 0.31 -0.23 -0.04 -0.21 0.16 17 1 0.00 0.00 -0.50 0.12 -0.20 0.00 -0.07 0.13 0.00 34 35 36 A A A Frequencies -- 3013.2877 3023.1062 3030.9857 Red. masses -- 1.0582 1.0596 1.0604 Frc consts -- 5.6610 5.7054 5.7396 IR Inten -- 5.8931 0.0589 78.2904 Raman Activ -- 106.8172 0.0053 121.7327 Depolar (P) -- 0.1024 0.7500 0.0962 Depolar (U) -- 0.1859 0.8571 0.1756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.04 -0.03 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 7 1 0.00 0.03 -0.04 0.00 0.02 -0.03 0.00 -0.05 0.07 8 1 0.00 0.03 0.04 0.00 0.02 0.03 0.00 -0.05 -0.07 9 1 0.00 0.09 0.13 0.00 -0.29 -0.41 0.00 0.27 0.38 10 1 0.00 0.09 -0.13 0.00 -0.29 0.41 0.00 0.27 -0.38 11 1 0.00 -0.38 0.54 0.00 0.00 0.00 0.00 0.12 -0.17 12 1 0.00 -0.38 -0.54 0.00 0.00 0.00 0.00 0.12 0.17 13 1 0.00 0.09 0.13 0.00 0.29 0.41 0.00 0.27 0.38 14 1 0.00 0.09 -0.13 0.00 0.29 -0.41 0.00 0.27 -0.38 15 1 0.00 0.03 -0.04 0.00 -0.02 0.03 0.00 -0.05 0.07 16 1 0.00 0.03 0.04 0.00 -0.02 -0.03 0.00 -0.05 -0.07 17 1 -0.04 -0.03 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 3035.5230 3039.9931 3041.2566 Red. masses -- 1.1004 1.0356 1.0362 Frc consts -- 5.9738 5.6388 5.6469 IR Inten -- 0.2236 44.7877 34.8750 Raman Activ -- 165.6676 1.3643 209.2854 Depolar (P) -- 0.7500 0.7500 0.0015 Depolar (U) -- 0.8571 0.8571 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 6 1 0.00 0.00 0.00 -0.29 0.22 0.00 0.29 -0.22 0.00 7 1 0.00 0.02 -0.03 -0.01 -0.25 0.35 0.01 0.24 -0.34 8 1 0.00 -0.02 -0.03 -0.01 -0.25 -0.35 0.01 0.24 0.34 9 1 0.00 0.18 0.23 0.00 -0.01 -0.01 0.00 0.02 0.03 10 1 0.00 -0.18 0.23 0.00 -0.01 0.01 0.00 0.02 -0.03 11 1 0.00 0.35 -0.45 0.00 0.00 0.00 0.00 0.06 -0.09 12 1 0.00 -0.35 -0.45 0.00 0.00 0.00 0.00 0.06 0.09 13 1 0.00 0.18 0.23 0.00 0.01 0.01 0.00 0.02 0.03 14 1 0.00 -0.18 0.23 0.00 0.01 -0.01 0.00 0.02 -0.03 15 1 0.00 0.02 -0.03 -0.01 0.25 -0.35 -0.01 0.24 -0.34 16 1 0.00 -0.02 -0.03 -0.01 0.25 0.35 -0.01 0.24 0.34 17 1 0.00 0.00 0.00 -0.29 -0.22 0.00 -0.29 -0.22 0.00 40 41 42 A A A Frequencies -- 3052.3298 3069.6921 3104.1239 Red. masses -- 1.1034 1.1052 1.1029 Frc consts -- 6.0571 6.1362 6.2615 IR Inten -- 0.0000 51.4277 0.0000 Raman Activ -- 0.0375 57.6525 10.8181 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 2 6 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 6 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.07 -0.10 0.00 -0.10 0.14 -0.02 -0.29 0.39 8 1 0.00 -0.07 -0.10 0.00 0.10 0.14 0.02 0.29 0.39 9 1 0.00 0.29 0.38 0.00 -0.22 -0.30 0.00 0.07 0.10 10 1 0.00 -0.29 0.38 0.00 0.22 -0.29 0.00 -0.07 0.10 11 1 0.00 0.00 0.00 0.00 0.24 -0.32 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.24 -0.32 0.00 0.00 0.00 13 1 0.00 -0.29 -0.38 0.00 -0.22 -0.29 0.00 -0.07 -0.10 14 1 0.00 0.29 -0.38 0.00 0.22 -0.29 0.00 0.07 -0.10 15 1 0.00 -0.07 0.10 0.00 -0.10 0.14 -0.02 0.29 -0.39 16 1 0.00 0.07 0.10 0.00 0.10 0.14 0.02 -0.29 -0.39 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 3105.9506 3109.3430 3109.6565 Red. masses -- 1.1027 1.1020 1.1016 Frc consts -- 6.2676 6.2773 6.2761 IR Inten -- 134.5391 34.2067 55.1935 Raman Activ -- 46.3384 62.8729 108.9188 Depolar (P) -- 0.7500 0.7500 0.5764 Depolar (U) -- 0.8571 0.8571 0.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.04 0.05 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.06 -0.04 -0.05 0.00 0.04 0.05 0.00 6 1 0.00 0.00 0.01 0.49 -0.35 0.00 0.49 -0.35 0.00 7 1 0.02 0.28 -0.37 -0.02 -0.14 0.21 -0.02 -0.14 0.21 8 1 -0.02 -0.28 -0.37 -0.02 -0.14 -0.21 -0.02 -0.14 -0.21 9 1 0.00 -0.10 -0.13 0.00 -0.02 -0.03 0.00 -0.03 -0.04 10 1 0.00 0.10 -0.13 0.00 -0.02 0.03 0.00 -0.03 0.04 11 1 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 0.00 -0.07 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 -0.10 -0.13 0.00 0.02 0.03 0.00 -0.03 -0.04 14 1 0.00 0.10 -0.13 0.00 0.02 -0.03 0.00 -0.03 0.04 15 1 -0.02 0.28 -0.37 -0.02 0.14 -0.21 0.02 -0.14 0.21 16 1 0.02 -0.28 -0.37 -0.02 0.14 0.21 0.02 -0.14 -0.21 17 1 0.00 0.00 0.01 0.49 0.35 0.00 -0.49 -0.35 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 105.97547 938.52009 988.66127 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.81730 0.09229 0.08761 Rotational constants (GHZ): 17.02980 1.92296 1.82544 Zero-point vibrational energy 424158.5 (Joules/Mol) 101.37633 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.98 167.68 254.65 349.75 360.80 (Kelvin) 569.12 572.38 1065.65 1113.67 1262.26 1267.47 1344.12 1447.03 1510.70 1515.67 1558.30 1688.24 1760.99 1847.40 1882.99 1932.61 1940.94 1999.15 2050.68 2072.19 2076.47 2181.73 2184.65 2198.14 2200.19 2201.42 2212.06 2223.15 4335.44 4349.57 4360.91 4367.44 4373.87 4375.68 4391.62 4416.60 4466.14 4468.76 4473.65 4474.10 Zero-point correction= 0.161553 (Hartree/Particle) Thermal correction to Energy= 0.168607 Thermal correction to Enthalpy= 0.169551 Thermal correction to Gibbs Free Energy= 0.131273 Sum of electronic and zero-point Energies= -197.610228 Sum of electronic and thermal Energies= -197.603175 Sum of electronic and thermal Enthalpies= -197.602231 Sum of electronic and thermal Free Energies= -197.640509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.802 24.303 80.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 26.089 Vibrational 104.025 18.342 15.732 Vibration 1 0.607 1.938 3.212 Vibration 2 0.608 1.936 3.157 Vibration 3 0.628 1.871 2.360 Vibration 4 0.659 1.774 1.780 Vibration 5 0.663 1.761 1.725 Vibration 6 0.762 1.480 0.979 Vibration 7 0.764 1.475 0.971 Q Log10(Q) Ln(Q) Total Bot 0.415854D-60 -60.381059 -139.032527 Total V=0 0.847653D+14 13.928218 32.070908 Vib (Bot) 0.153972D-72 -72.812557 -167.657108 Vib (Bot) 1 0.180676D+01 0.256902 0.591538 Vib (Bot) 2 0.175492D+01 0.244257 0.562422 Vib (Bot) 3 0.113596D+01 0.055364 0.127480 Vib (Bot) 4 0.805479D+00 -0.093946 -0.216318 Vib (Bot) 5 0.778021D+00 -0.109009 -0.251002 Vib (Bot) 6 0.452054D+00 -0.344810 -0.793954 Vib (Bot) 7 0.448741D+00 -0.348004 -0.801309 Vib (V=0) 0.313849D+02 1.496721 3.446327 Vib (V=0) 1 0.237467D+01 0.375604 0.864860 Vib (V=0) 2 0.232476D+01 0.366377 0.843615 Vib (V=0) 3 0.174113D+01 0.240832 0.554536 Vib (V=0) 4 0.144805D+01 0.160783 0.370217 Vib (V=0) 5 0.142483D+01 0.153764 0.354055 Vib (V=0) 6 0.117406D+01 0.069689 0.160465 Vib (V=0) 7 0.117184D+01 0.068868 0.158575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240604D+08 7.381303 16.996078 Rotational 0.112252D+06 5.050195 11.628503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286059 0.000155233 -0.000000028 2 6 -0.000238957 -0.000082263 -0.000000291 3 6 0.000001456 -0.000026687 -0.000000438 4 6 0.000237299 -0.000082856 -0.000000521 5 6 -0.000285952 0.000155505 -0.000000291 6 1 -0.000044241 -0.000023375 0.000000172 7 1 -0.000028209 -0.000017922 -0.000054749 8 1 -0.000028237 -0.000017987 0.000054716 9 1 0.000056818 -0.000033374 0.000062360 10 1 0.000056528 -0.000033347 -0.000062267 11 1 -0.000000183 0.000066089 0.000046279 12 1 -0.000000213 0.000066930 -0.000045713 13 1 -0.000056698 -0.000033114 0.000062603 14 1 -0.000056301 -0.000033398 -0.000062156 15 1 0.000028183 -0.000017763 -0.000054800 16 1 0.000028142 -0.000018089 0.000054801 17 1 0.000044508 -0.000023582 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286059 RMS 0.000089335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207509 RMS 0.000046325 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00213 0.00235 0.00274 0.00318 0.03235 Eigenvalues --- 0.03570 0.03985 0.04021 0.04049 0.04126 Eigenvalues --- 0.04745 0.04752 0.04754 0.04780 0.07090 Eigenvalues --- 0.07422 0.07548 0.09702 0.11283 0.12610 Eigenvalues --- 0.12610 0.13353 0.13379 0.13749 0.16257 Eigenvalues --- 0.16308 0.16411 0.20084 0.23100 0.27885 Eigenvalues --- 0.28800 0.29602 0.31211 0.32239 0.32430 Eigenvalues --- 0.32628 0.33133 0.33432 0.33462 0.33473 Eigenvalues --- 0.33596 0.33666 0.33797 0.34535 0.34604 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 37.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039951 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89439 0.00021 0.00000 0.00094 0.00094 2.89534 R2 2.07139 -0.00002 0.00000 -0.00011 -0.00011 2.07128 R3 2.07334 -0.00006 0.00000 -0.00019 -0.00019 2.07315 R4 2.07334 -0.00006 0.00000 -0.00019 -0.00019 2.07315 R5 2.89877 0.00008 0.00000 0.00011 0.00011 2.89888 R6 2.07741 0.00007 0.00000 0.00018 0.00018 2.07760 R7 2.07741 0.00007 0.00000 0.00018 0.00018 2.07760 R8 2.89877 0.00008 0.00000 0.00011 0.00011 2.89888 R9 2.07944 0.00008 0.00000 0.00023 0.00023 2.07967 R10 2.07944 0.00008 0.00000 0.00023 0.00023 2.07967 R11 2.89440 0.00021 0.00000 0.00094 0.00094 2.89534 R12 2.07741 0.00007 0.00000 0.00018 0.00018 2.07760 R13 2.07741 0.00007 0.00000 0.00018 0.00018 2.07760 R14 2.07334 -0.00006 0.00000 -0.00018 -0.00018 2.07315 R15 2.07334 -0.00006 0.00000 -0.00019 -0.00019 2.07315 R16 2.07139 -0.00002 0.00000 -0.00011 -0.00011 2.07128 A1 1.94625 -0.00005 0.00000 -0.00048 -0.00048 1.94577 A2 1.94039 -0.00001 0.00000 -0.00017 -0.00017 1.94022 A3 1.94039 -0.00001 0.00000 -0.00017 -0.00017 1.94022 A4 1.87887 0.00004 0.00000 0.00045 0.00045 1.87932 A5 1.87887 0.00004 0.00000 0.00045 0.00045 1.87932 A6 1.87590 0.00000 0.00000 -0.00003 -0.00003 1.87586 A7 1.97668 0.00002 0.00000 0.00002 0.00002 1.97670 A8 1.91103 -0.00004 0.00000 -0.00056 -0.00056 1.91048 A9 1.91103 -0.00004 0.00000 -0.00055 -0.00055 1.91048 A10 1.90547 0.00003 0.00000 0.00046 0.00046 1.90593 A11 1.90547 0.00003 0.00000 0.00046 0.00046 1.90593 A12 1.84984 0.00001 0.00000 0.00019 0.00019 1.85003 A13 1.98352 0.00001 0.00000 0.00014 0.00014 1.98365 A14 1.90662 0.00000 0.00000 0.00003 0.00003 1.90665 A15 1.90662 0.00000 0.00000 0.00003 0.00003 1.90665 A16 1.90663 0.00000 0.00000 0.00002 0.00002 1.90665 A17 1.90662 0.00000 0.00000 0.00003 0.00003 1.90665 A18 1.84903 -0.00001 0.00000 -0.00028 -0.00028 1.84875 A19 1.97668 0.00002 0.00000 0.00002 0.00002 1.97670 A20 1.90548 0.00003 0.00000 0.00045 0.00045 1.90593 A21 1.90547 0.00003 0.00000 0.00046 0.00046 1.90593 A22 1.91103 -0.00004 0.00000 -0.00056 -0.00056 1.91048 A23 1.91103 -0.00004 0.00000 -0.00055 -0.00055 1.91048 A24 1.84984 0.00001 0.00000 0.00019 0.00019 1.85003 A25 1.94039 -0.00001 0.00000 -0.00017 -0.00017 1.94022 A26 1.94039 -0.00001 0.00000 -0.00017 -0.00017 1.94022 A27 1.94626 -0.00005 0.00000 -0.00049 -0.00049 1.94577 A28 1.87590 0.00000 0.00000 -0.00003 -0.00003 1.87586 A29 1.87887 0.00004 0.00000 0.00045 0.00045 1.87932 A30 1.87887 0.00004 0.00000 0.00046 0.00046 1.87932 D1 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 1.01059 -0.00002 0.00000 -0.00022 -0.00022 1.01037 D3 -1.01055 0.00002 0.00000 0.00018 0.00018 -1.01037 D4 1.04465 -0.00001 0.00000 -0.00015 -0.00015 1.04450 D5 -1.08638 -0.00003 0.00000 -0.00035 -0.00035 -1.08673 D6 -3.10752 0.00001 0.00000 0.00005 0.00005 -3.10746 D7 -1.04461 0.00001 0.00000 0.00012 0.00012 -1.04450 D8 3.10755 -0.00001 0.00000 -0.00008 -0.00008 3.10746 D9 1.08641 0.00003 0.00000 0.00032 0.00032 1.08673 D10 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -1.00762 0.00001 0.00000 0.00015 0.00015 -1.00746 D12 1.00762 -0.00001 0.00000 -0.00015 -0.00015 1.00746 D13 -1.00747 -0.00002 0.00000 -0.00036 -0.00036 -1.00783 D14 1.12651 -0.00001 0.00000 -0.00022 -0.00022 1.12630 D15 -3.14144 -0.00003 0.00000 -0.00052 -0.00052 3.14122 D16 1.00746 0.00002 0.00000 0.00037 0.00037 1.00783 D17 3.14145 0.00003 0.00000 0.00051 0.00051 -3.14122 D18 -1.12650 0.00001 0.00000 0.00021 0.00021 -1.12630 D19 3.14153 0.00000 0.00000 0.00007 0.00007 3.14159 D20 1.00740 0.00002 0.00000 0.00043 0.00043 1.00783 D21 -1.00754 -0.00002 0.00000 -0.00029 -0.00029 -1.00783 D22 1.00755 -0.00001 0.00000 -0.00008 -0.00008 1.00746 D23 -1.12658 0.00001 0.00000 0.00029 0.00029 -1.12630 D24 -3.14152 -0.00003 0.00000 -0.00044 -0.00044 3.14122 D25 -1.00769 0.00001 0.00000 0.00023 0.00023 -1.00746 D26 3.14136 0.00003 0.00000 0.00060 0.00060 -3.14122 D27 1.12643 -0.00001 0.00000 -0.00013 -0.00013 1.12630 D28 -1.04469 0.00001 0.00000 0.00019 0.00019 -1.04450 D29 1.04457 -0.00001 0.00000 -0.00007 -0.00007 1.04450 D30 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D31 1.08634 0.00003 0.00000 0.00039 0.00039 1.08673 D32 -3.10759 0.00001 0.00000 0.00012 0.00012 -3.10746 D33 -1.01063 0.00002 0.00000 0.00026 0.00026 -1.01037 D34 3.10747 -0.00001 0.00000 -0.00001 -0.00001 3.10746 D35 -1.08645 -0.00003 0.00000 -0.00028 -0.00028 -1.08673 D36 1.01051 -0.00002 0.00000 -0.00014 -0.00014 1.01037 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-4.885624D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0972 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.0972 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.534 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0993 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.0993 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1004 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.1004 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5316 -DE/DX = 0.0002 ! ! R12 R(4,13) 1.0993 -DE/DX = 0.0001 ! ! R13 R(4,14) 1.0993 -DE/DX = 0.0001 ! ! R14 R(5,15) 1.0972 -DE/DX = -0.0001 ! ! R15 R(5,16) 1.0972 -DE/DX = -0.0001 ! ! R16 R(5,17) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.512 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 111.1763 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1763 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6512 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6511 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2554 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.4942 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.494 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.1754 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.1754 -DE/DX = 0.0 ! ! A12 A(9,2,10) 105.9881 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6471 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2413 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2411 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2417 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.2411 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.9416 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.2553 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.1757 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.1754 -DE/DX = 0.0 ! ! A22 A(5,4,13) 109.4942 -DE/DX = 0.0 ! ! A23 A(5,4,14) 109.494 -DE/DX = 0.0 ! ! A24 A(13,4,14) 105.988 -DE/DX = 0.0 ! ! A25 A(4,5,15) 111.1763 -DE/DX = 0.0 ! ! A26 A(4,5,16) 111.1762 -DE/DX = 0.0 ! ! A27 A(4,5,17) 111.5122 -DE/DX = -0.0001 ! ! A28 A(15,5,16) 107.4809 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.6513 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.6511 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 57.9023 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -57.9004 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 59.8538 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -62.2449 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -178.0476 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -59.852 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 178.0493 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 62.2466 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9996 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.7321 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -57.724 -DE/DX = 0.0 ! ! D14 D(9,2,3,11) 64.5443 -DE/DX = 0.0 ! ! D15 D(9,2,3,12) 180.0087 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 57.7234 -DE/DX = 0.0 ! ! D17 D(10,2,3,11) -180.0083 -DE/DX = 0.0 ! ! D18 D(10,2,3,12) -64.5439 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9962 -DE/DX = 0.0 ! ! D20 D(2,3,4,13) 57.7197 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -57.7277 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.7282 -DE/DX = 0.0 ! ! D23 D(11,3,4,13) -64.5484 -DE/DX = 0.0 ! ! D24 D(11,3,4,14) 180.0042 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.7365 -DE/DX = 0.0 ! ! D26 D(12,3,4,13) -180.013 -DE/DX = 0.0 ! ! D27 D(12,3,4,14) 64.5395 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) -59.8564 -DE/DX = 0.0 ! ! D29 D(3,4,5,16) 59.8493 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 179.9963 -DE/DX = 0.0 ! ! D31 D(13,4,5,15) 62.2426 -DE/DX = 0.0 ! ! D32 D(13,4,5,16) -178.0517 -DE/DX = 0.0 ! ! D33 D(13,4,5,17) -57.9047 -DE/DX = 0.0 ! ! D34 D(14,4,5,15) 178.0452 -DE/DX = 0.0 ! ! D35 D(14,4,5,16) -62.2491 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 56 minutes 29.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 12:38:48 2010.