Entering Link 1 = C:\Gaussian\l1.exe PID= 1940. 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 08-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ------------------- #p b3lyp/sto-3g opt ------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/6=3,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jun 08 16:11:17 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 2 B5 1 A4 5 D3 0 H 3 B6 2 A5 1 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 9 B11 4 A10 3 D9 0 H 10 B12 9 A11 4 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 C 14 B15 1 A14 2 D13 0 H 16 B16 14 A15 1 D14 0 H 16 B17 14 A16 1 D15 0 C 5 B18 4 A17 3 D16 0 H 19 B19 5 A18 4 D17 0 Variables: B1 1.39156 B2 1.3892 B3 1.36618 B4 1.39156 B5 1.09492 B6 1.09599 B7 1.09492 B8 1.48585 B9 1.34293 B10 1.10355 B11 1.0983 B12 1.07 B13 1.48585 B14 1.0983 B15 1.34293 B16 1.10355 B17 1.07 B18 1.3892 B19 1.09599 A1 120.26062 A2 119.60308 A3 120.13631 A4 119.89927 A5 119.94428 A6 119.89927 A7 119.97332 A8 123.60169 A9 119.56877 A10 115.51295 A11 122.34164 A12 119.89037 A13 115.51295 A14 123.60169 A15 119.56877 A16 122.34164 A17 120.26062 A18 119.94428 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 180. D16 0. D17 180. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Jun 08 16:11:19 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! ! R2 R(1,14) 1.4859 estimate D2E/DX2 ! ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! ! R7 R(3,7) 1.096 estimate D2E/DX2 ! ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! ! R14 R(10,11) 1.1035 estimate D2E/DX2 ! ! R15 R(10,13) 1.07 estimate D2E/DX2 ! ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! ! R18 R(16,17) 1.1035 estimate D2E/DX2 ! ! R19 R(16,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! ! A22 A(1,14,15) 115.5129 estimate D2E/DX2 ! ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:11:21 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391558 3 6 0 1.199912 0.000000 2.091623 4 6 0 2.381427 0.000000 1.405722 5 6 0 2.381427 0.000000 0.014165 6 1 0 -0.949187 0.000000 1.937349 7 1 0 1.193861 0.000000 3.187592 8 1 0 3.330614 0.000000 -0.531626 9 6 0 3.669632 0.000000 2.146185 10 6 0 4.871380 0.000000 1.546808 11 1 0 4.930305 0.000000 0.444834 12 1 0 3.585803 0.000000 3.241279 13 1 0 5.787099 0.000000 2.100305 14 6 0 -1.288205 0.000000 -0.740463 15 1 0 -1.204377 0.000000 -1.835557 16 6 0 -2.489953 0.000000 -0.141086 17 1 0 -2.548878 0.000000 0.960888 18 1 0 -3.405672 0.000000 -0.694583 19 6 0 1.181515 0.000000 -0.685901 20 1 0 1.187566 0.000000 -1.781870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391558 0.000000 3 C 2.411364 1.389201 0.000000 4 C 2.765366 2.381469 1.366177 0.000000 5 C 2.381469 2.751073 2.389940 1.391558 0.000000 6 H 2.157377 1.094918 2.154629 3.372776 3.845988 7 H 3.403828 2.156628 1.095985 2.141349 3.388356 8 H 3.372776 3.845988 3.379546 2.157377 1.094918 9 C 4.251154 3.746420 2.470323 1.485853 2.490981 10 C 5.111062 4.873853 3.711671 2.493947 2.923844 11 H 4.950332 5.020378 4.077714 2.723984 2.585006 12 H 4.833620 4.034781 2.648431 2.195403 3.444531 13 H 6.156443 5.830337 4.587195 3.475780 3.993818 14 C 1.485853 2.490981 3.769806 4.251154 3.746420 15 H 2.195403 3.444531 4.604709 4.833620 4.034781 16 C 2.493947 2.923844 4.312782 5.111062 4.873853 17 H 2.723984 2.585006 3.915608 4.950332 5.020378 18 H 3.475780 3.993818 5.382782 6.156443 5.830337 19 C 1.366177 2.389940 2.777585 2.411364 1.389201 20 H 2.141349 3.388356 3.873513 3.403828 2.156628 6 7 8 9 10 6 H 0.000000 7 H 2.481081 0.000000 8 H 4.940905 4.289324 0.000000 9 C 4.623538 2.685884 2.699186 0.000000 10 C 5.833654 4.026949 2.587247 1.342926 0.000000 11 H 6.065973 4.635055 1.874163 2.117520 1.103548 12 H 4.718726 2.392545 3.781526 1.098298 2.126955 13 H 6.738257 4.720173 3.600191 2.117963 1.070000 14 C 2.699186 4.646533 4.623538 5.736976 6.570548 15 H 3.781526 5.566289 4.718726 6.293666 6.953791 16 C 2.587247 4.964935 5.833654 6.570548 7.552364 17 H 1.874163 4.355032 6.065973 6.330466 7.443355 18 H 3.600191 6.018885 6.738257 7.624296 8.575163 19 C 3.379546 3.873513 2.154629 3.769806 4.312782 20 H 4.289324 4.969466 2.481081 4.646533 4.964935 11 12 13 14 15 11 H 0.000000 12 H 3.102868 0.000000 13 H 1.864049 2.479420 0.000000 14 C 6.330466 6.293666 7.624296 0.000000 15 H 6.544807 6.979978 8.023200 1.098298 0.000000 16 C 7.443355 6.953791 8.575163 1.342926 2.126955 17 H 7.496966 6.544807 8.413488 2.117520 3.102868 18 H 8.413488 8.023200 9.608248 2.117963 2.479420 19 C 3.915608 4.604709 5.382782 2.470323 2.648431 20 H 4.355032 5.566289 6.018885 2.685884 2.392545 16 17 18 19 20 16 C 0.000000 17 H 1.103548 0.000000 18 H 1.070000 1.864049 0.000000 19 C 3.711671 4.077714 4.587195 0.000000 20 H 4.026949 4.635055 4.720173 1.095985 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205666 0.676891 0.000000 2 6 0 0.002200 1.375535 0.000000 3 6 0 -1.205666 0.689286 0.000000 4 6 0 -1.205666 -0.676891 0.000000 5 6 0 -0.002200 -1.375535 0.000000 6 1 0 0.006730 2.470443 0.000000 7 1 0 -2.150459 1.244759 0.000000 8 1 0 -0.006730 -2.470443 0.000000 9 6 0 -2.492798 -1.419218 0.000000 10 6 0 -2.577785 -2.759452 0.000000 11 1 0 -1.654345 -3.363669 0.000000 12 1 0 -3.397785 -0.796919 0.000000 13 1 0 -3.516212 -3.273509 0.000000 14 6 0 2.492798 1.419218 0.000000 15 1 0 3.397785 0.796919 0.000000 16 6 0 2.577785 2.759452 0.000000 17 1 0 1.654345 3.363669 0.000000 18 1 0 3.516212 3.273509 0.000000 19 6 0 1.205666 -0.689286 0.000000 20 1 0 2.150459 -1.244759 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6786942 0.7288286 0.6305967 Leave Link 202 at Tue Jun 08 16:11:22 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 455.3072809315 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:11:24 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 159804 NUsed= 165506 NTot= 165522 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:11:28 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:11:29 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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 Harris En= -382.335127338977 Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:11:32 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165505 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382067. IEnd= 195058 IEndB= 195058 NGot= 13107200 MDV= 11257064 LenX= 11257064 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.209224686349 DIIS: error= 2.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.209224686349 IErMin= 1 ErrMin= 2.29D-02 ErrMax= 2.29D-02 EMaxC= 1.00D-01 BMatC= 5.82D-02 BMatP= 5.82D-02 IDIUse=3 WtCom= 7.71D-01 WtEn= 2.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.77D-03 MaxDP=1.21D-01 OVMax= 7.75D-03 Cycle 2 Pass 0 IDiag 1: E= -382.256772992780 Delta-E= -0.047548306431 Rises=F Damp=T DIIS: error= 5.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.256772992780 IErMin= 2 ErrMin= 5.40D-03 ErrMax= 5.40D-03 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 5.82D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 Coeff-Com: -0.293D+00 0.129D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.277D+00 0.128D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=1.97D-02 DE=-4.75D-02 OVMax= 2.44D-02 Cycle 3 Pass 0 IDiag 1: E= -382.293271098175 Delta-E= -0.036498105395 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.293271098175 IErMin= 3 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 8.81D-04 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: -0.161D+00 0.681D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.649D+00 0.504D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=8.57D-04 MaxDP=2.16D-02 DE=-3.65D-02 OVMax= 1.72D-02 Cycle 4 Pass 0 IDiag 1: E= -382.294168830315 Delta-E= -0.000897732140 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.294168830315 IErMin= 4 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 8.81D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.251D-02 0.735D-02 0.307D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.205D+00 0.795D+00 Coeff: -0.246D-02 0.719D-02 0.305D+00 0.690D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=6.84D-03 DE=-8.98D-04 OVMax= 5.98D-03 Cycle 5 Pass 0 IDiag 1: E= -382.294387867805 Delta-E= -0.000219037490 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.294387867805 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.472D-03 0.516D-03 0.139D+00 0.322D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D-03 0.516D-03 0.139D+00 0.322D+00 0.539D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=2.99D-04 DE=-2.19D-04 OVMax= 3.32D-04 Cycle 6 Pass 0 IDiag 1: E= -382.294388744083 Delta-E= -0.000000876279 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.294388744083 IErMin= 6 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 6.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-04-0.383D-03 0.144D-01 0.331D-01 0.179D+00 0.774D+00 Coeff: 0.675D-04-0.383D-03 0.144D-01 0.331D-01 0.179D+00 0.774D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.69D-05 DE=-8.76D-07 OVMax= 6.38D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -382.294280328699 Delta-E= 0.000108415385 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.294280328699 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.69D-05 DE= 1.08D-04 OVMax= 3.35D-05 Cycle 8 Pass 1 IDiag 1: E= -382.294280333446 Delta-E= -0.000000004747 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.294280333446 IErMin= 2 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D+00 0.621D+00 Coeff: 0.379D+00 0.621D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.87D-05 DE=-4.75D-09 OVMax= 1.87D-05 Cycle 9 Pass 1 IDiag 1: E= -382.294280335417 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.294280335417 IErMin= 3 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-01 0.328D+00 0.626D+00 Coeff: 0.464D-01 0.328D+00 0.626D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=1.22D-05 DE=-1.97D-09 OVMax= 1.03D-05 Cycle 10 Pass 1 IDiag 1: E= -382.294280335865 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.294280335865 IErMin= 4 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.143D+00 0.390D+00 0.481D+00 Coeff: -0.139D-01 0.143D+00 0.390D+00 0.481D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=4.58D-06 DE=-4.49D-10 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: E= -382.294280335972 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.294280335972 IErMin= 5 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-02 0.666D-01 0.184D+00 0.253D+00 0.505D+00 Coeff: -0.798D-02 0.666D-01 0.184D+00 0.253D+00 0.505D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=5.67D-07 DE=-1.07D-10 OVMax= 6.77D-07 Cycle 12 Pass 1 IDiag 1: E= -382.294280335977 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.294280335977 IErMin= 6 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.39D-14 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.588D-04-0.280D-02 0.213D-02 0.111D+00 0.889D+00 Coeff: -0.202D-03 0.588D-04-0.280D-02 0.213D-02 0.111D+00 0.889D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=4.35D-08 DE=-5.12D-12 OVMax= 6.53D-09 SCF Done: E(RB+HF-LYP) = -382.294280336 A.U. after 12 cycles Convg = 0.4141D-08 -V/T = 2.0160 S**2 = 0.0000 KE= 3.762731403447D+02 PE=-1.795331833728D+03 EE= 5.814571321156D+02 Leave Link 502 at Tue Jun 08 16:12:25 2004, MaxMem= 13107200 cpu: 52.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558 Alpha occ. eigenvalues -- -10.00557 -10.00551 -10.00540 -9.98966 -9.98966 Alpha occ. eigenvalues -- -0.82795 -0.76365 -0.72060 -0.70924 -0.67032 Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363 Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822 Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33888 -0.31250 -0.29779 Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689 Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29009 Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782 Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818 Alpha virt. eigenvalues -- 0.55386 0.57757 0.59385 0.62062 0.64333 Alpha virt. eigenvalues -- 0.66846 0.68505 0.73980 0.82245 0.84195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764083 0.501507 -0.029525 -0.013123 -0.032033 -0.025389 2 C 0.501507 4.807313 0.511018 -0.032033 -0.013956 0.390718 3 C -0.029525 0.511018 4.799927 0.509406 -0.032149 -0.025601 4 C -0.013123 -0.032033 0.509406 4.764083 0.501507 0.001572 5 C -0.032033 -0.013956 -0.032149 0.501507 4.807313 0.000058 6 H -0.025389 0.390718 -0.025601 0.001572 0.000058 0.587035 7 H 0.001472 -0.025288 0.390625 -0.026214 0.001569 -0.003928 8 H 0.001572 0.000058 0.001515 -0.025389 0.390718 0.000002 9 C 0.000027 0.001087 -0.031482 0.412893 -0.027941 -0.000020 10 C 0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000 11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000 12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001 13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 0.000000 14 C 0.412893 -0.027941 0.000949 0.000027 0.001087 -0.004316 15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038 16 C -0.026564 -0.007605 0.000045 0.000000 -0.000010 -0.002531 17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237 18 H 0.001456 0.000067 0.000000 0.000000 0.000000 -0.000014 19 C 0.509406 -0.032149 -0.012061 -0.029525 0.511018 0.001515 20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038 7 8 9 10 11 12 1 C 0.001472 0.001572 0.000027 0.000000 -0.000001 -0.000001 2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017 3 C 0.390625 0.001515 -0.031482 0.000797 0.000027 -0.003986 4 C -0.026214 -0.025389 0.412893 -0.026564 -0.004839 -0.025932 5 C 0.001569 0.390718 -0.027941 -0.007605 -0.002522 0.001192 6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001 7 H 0.585153 -0.000038 -0.004703 0.000042 0.000001 0.001081 8 H -0.000038 0.587035 -0.004316 -0.002531 0.001237 0.000038 9 C -0.004703 -0.004316 4.800884 0.588798 -0.025300 0.386992 10 C 0.000042 -0.002531 0.588798 4.853157 0.385695 -0.026216 11 H 0.000001 0.001237 -0.025300 0.385695 0.591511 0.002047 12 H 0.001081 0.000038 0.386992 -0.026216 0.002047 0.593038 13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422 14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000035 -0.025601 0.000949 0.000045 -0.000015 -0.000020 20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000 13 14 15 16 17 18 1 C 0.000000 0.412893 -0.025932 -0.026564 -0.004839 0.001456 2 C 0.000000 -0.027941 0.001192 -0.007605 -0.002522 0.000067 3 C -0.000018 0.000949 -0.000020 0.000045 -0.000015 0.000000 4 C 0.001456 0.000027 -0.000001 0.000000 -0.000001 0.000000 5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000 6 H 0.000000 -0.004316 0.000038 -0.002531 0.001237 -0.000014 7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 0.000000 8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 0.000000 9 C -0.024199 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.393657 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.022895 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.004422 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.573220 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.800884 0.386992 0.588798 -0.025300 -0.024199 15 H 0.000000 0.386992 0.593038 -0.026216 0.002047 -0.004422 16 C 0.000000 0.588798 -0.026216 4.853157 0.385695 0.393657 17 H 0.000000 -0.025300 0.002047 0.385695 0.591511 -0.022895 18 H 0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220 19 C 0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018 20 H 0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003 19 20 1 C 0.509406 -0.026214 2 C -0.032149 0.001569 3 C -0.012061 0.000035 4 C -0.029525 0.001472 5 C 0.511018 -0.025288 6 H 0.001515 -0.000038 7 H 0.000035 0.000003 8 H -0.025601 -0.003928 9 C 0.000949 -0.000018 10 C 0.000045 0.000001 11 H -0.000015 0.000006 12 H -0.000020 0.000000 13 H 0.000000 0.000000 14 C -0.031482 -0.004703 15 H -0.003986 0.001081 16 C 0.000797 0.000042 17 H 0.000027 0.000001 18 H -0.000018 -0.000003 19 C 4.799927 0.390625 20 H 0.390625 0.585153 Mulliken atomic charges: 1 1 C -0.008794 2 C -0.073042 3 C -0.079487 4 C -0.008794 5 C -0.073042 6 H 0.079662 7 H 0.080206 8 H 0.079662 9 C -0.073653 10 C -0.159265 11 H 0.075047 12 H 0.076174 13 H 0.083151 14 C -0.073653 15 H 0.076174 16 C -0.159265 17 H 0.075047 18 H 0.083151 19 C -0.079487 20 H 0.080206 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008794 2 C 0.006620 3 C 0.000719 4 C -0.008794 5 C 0.006620 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002521 10 C -0.001067 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.002521 15 H 0.000000 16 C -0.001067 17 H 0.000000 18 H 0.000000 19 C 0.000719 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1768.3904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9325 YY= -50.9238 ZZ= -58.4697 XY= -0.6223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5095 YY= 2.5182 ZZ= -5.0277 XY= -0.6223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.9533 YYYY= -968.6983 ZZZZ= -47.4178 XXXY= -356.7110 XXXZ= 0.0000 YYYX= -359.8410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -348.4832 XXZZ= -226.1148 YYZZ= -191.1011 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -136.1590 N-N= 4.553072809315D+02 E-N=-1.795331833763D+03 KE= 3.762731403447D+02 Symmetry AG KE= 1.815960691930D+02 Symmetry BG KE= 7.824361731743D+00 Symmetry AU KE= 4.675855258692D+00 Symmetry BU KE= 1.821768541612D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 08 16:12:27 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:12:29 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:12:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:12:54 2004, MaxMem= 13107200 cpu: 22.0 (Enter C:\Gaussian\l716.exe) Dipole =-2.39808173D-13 7.94919686D-14 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050449056 0.000000000 0.000600404 2 6 -0.007222210 0.000000000 0.023922201 3 6 -0.038711925 0.000000000 0.029607093 4 6 0.050449056 0.000000000 -0.000600404 5 6 0.007222210 0.000000000 -0.023922201 6 1 0.001087825 0.000000000 0.001362934 7 1 0.000684630 0.000000000 0.001354262 8 1 -0.001087825 0.000000000 -0.001362934 9 6 0.010371564 0.000000000 0.002883901 10 6 -0.019232579 0.000000000 -0.013679788 11 1 0.006328869 0.000000000 0.008419931 12 1 0.001207371 0.000000000 0.001283269 13 1 0.019477152 0.000000000 0.010367899 14 6 -0.010371564 0.000000000 -0.002883901 15 1 -0.001207371 0.000000000 -0.001283269 16 6 0.019232579 0.000000000 0.013679788 17 1 -0.006328869 0.000000000 -0.008419931 18 1 -0.019477152 0.000000000 -0.010367899 19 6 0.038711925 0.000000000 -0.029607093 20 1 -0.000684630 0.000000000 -0.001354262 ------------------------------------------------------------------- Cartesian Forces: Max 0.050449056 RMS 0.015082284 Leave Link 716 at Tue Jun 08 16:12:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060703763 RMS 0.012881754 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946 Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322 Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293 Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908 Eigenvalues --- 0.34130 0.34130 0.34250 0.34250 0.37230 Eigenvalues --- 0.37230 0.42732 0.44617 0.47049 0.47458 Eigenvalues --- 0.49619 0.51718 0.56554 0.565541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46425486D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13670827 RMS(Int)= 0.00320982 Iteration 2 RMS(Cart)= 0.00461444 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392 R2 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233 R3 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170 R4 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344 R5 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840 R6 2.58170 0.06070 0.00000 0.11001 0.11001 2.69170 R7 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470 R8 2.62966 0.03246 0.00000 0.06426 0.06426 2.69392 R9 2.80785 0.02036 0.00000 0.05448 0.05448 2.86233 R10 2.06909 -0.00026 0.00000 -0.00070 -0.00070 2.06840 R11 2.62521 0.01947 0.00000 0.03823 0.03823 2.66344 R12 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377 R13 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866 R14 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345 R15 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615 R16 2.07548 0.00119 0.00000 0.00318 0.00318 2.07866 R17 2.53776 0.00360 0.00000 0.00600 0.00600 2.54377 R18 2.08540 -0.00807 0.00000 -0.02195 -0.02195 2.06345 R19 2.02201 0.02203 0.00000 0.05414 0.05414 2.07615 R20 2.07111 0.00135 0.00000 0.00359 0.00359 2.07470 A1 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824 A2 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375 A3 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119 A4 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669 A5 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793 A6 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857 A7 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275 A8 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947 A9 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097 A10 2.09677 -0.01182 0.00000 -0.04302 -0.04302 2.05375 A11 2.09393 -0.00669 0.00000 -0.02274 -0.02274 2.07119 A12 2.09248 0.01850 0.00000 0.06576 0.06576 2.15824 A13 2.09264 0.00058 0.00000 0.00529 0.00529 2.09793 A14 2.09894 0.00240 0.00000 0.00774 0.00774 2.10669 A15 2.09160 -0.00298 0.00000 -0.01304 -0.01304 2.07857 A16 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416 A17 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457 A18 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445 A19 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105 A20 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942 A21 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271 A22 2.01608 -0.00844 0.00000 -0.03151 -0.03151 1.98457 A23 2.15726 0.01958 0.00000 0.07690 0.07690 2.23416 A24 2.10985 -0.01114 0.00000 -0.04539 -0.04539 2.06445 A25 2.08687 0.00860 0.00000 0.04418 0.04418 2.13105 A26 2.13526 -0.00308 0.00000 -0.01584 -0.01584 2.11942 A27 2.06105 -0.00552 0.00000 -0.02834 -0.02834 2.03271 A28 2.08747 0.00941 0.00000 0.03528 0.03528 2.12275 A29 2.10230 -0.00542 0.00000 -0.02133 -0.02133 2.08097 A30 2.09342 -0.00399 0.00000 -0.01396 -0.01396 2.07947 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060704 0.000450 NO RMS Force 0.012882 0.000300 NO Maximum Displacement 0.555066 0.001800 NO RMS Displacement 0.138473 0.001200 NO Predicted change in Energy=-1.887845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:12:57 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089504 0.000000 0.038967 2 6 0 -0.001255 0.000000 1.461795 3 6 0 1.252822 0.000000 2.105061 4 6 0 2.470930 0.000000 1.366756 5 6 0 2.382682 0.000000 -0.056072 6 1 0 -0.911320 0.000000 2.069920 7 1 0 1.290938 0.000000 3.202286 8 1 0 3.292747 0.000000 -0.664197 9 6 0 3.781239 0.000000 2.126590 10 6 0 5.030349 0.000000 1.624874 11 1 0 5.224033 0.000000 0.550258 12 1 0 3.658602 0.000000 3.219712 13 1 0 5.911417 0.000000 2.281189 14 6 0 -1.399812 0.000000 -0.720868 15 1 0 -1.277175 0.000000 -1.813990 16 6 0 -2.648922 0.000000 -0.219152 17 1 0 -2.842607 0.000000 0.855465 18 1 0 -3.529990 0.000000 -0.875467 19 6 0 1.128605 0.000000 -0.699339 20 1 0 1.090488 0.000000 -1.796563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425562 0.000000 3 C 2.463856 1.409433 0.000000 4 C 2.884241 2.474012 1.424389 0.000000 5 C 2.474012 2.826142 2.438664 1.425562 0.000000 6 H 2.190925 1.094548 2.164428 3.454571 3.920497 7 H 3.451407 2.167735 1.097886 2.182098 3.436394 8 H 3.454571 3.920497 3.439490 2.190925 1.094548 9 C 4.397820 3.840471 2.528509 1.514681 2.592292 10 C 5.359850 5.034247 3.807925 2.572401 3.136195 11 H 5.338080 5.304200 4.264732 2.871628 2.905325 12 H 4.915836 4.060152 2.651457 2.200912 3.515500 13 H 6.406139 5.969179 4.661924 3.559935 4.232583 14 C 1.514681 2.592292 3.875867 4.397820 3.840471 15 H 2.200912 3.515500 4.664745 4.915836 4.060152 16 C 2.572401 3.136195 4.541539 5.359850 5.034247 17 H 2.871628 2.905325 4.281825 5.338080 5.304200 18 H 3.559935 4.232583 5.635498 6.406139 5.969179 19 C 1.424389 2.438664 2.807150 2.463856 1.409433 20 H 2.182098 3.436394 3.905000 3.451407 2.167735 6 7 8 9 10 6 H 0.000000 7 H 2.476327 0.000000 8 H 5.014936 4.353956 0.000000 9 C 4.692902 2.712696 2.833217 0.000000 10 C 5.958314 4.058500 2.873866 1.346103 0.000000 11 H 6.320755 4.743679 2.281396 2.136932 1.091931 12 H 4.712347 2.367728 3.901103 1.099980 2.103616 13 H 6.826008 4.711395 3.941159 2.135781 1.098649 14 C 2.833217 4.757234 4.692902 5.911964 6.844668 15 H 3.901103 5.635444 4.712347 6.412155 7.184055 16 C 2.873866 5.218116 5.958314 6.844668 7.897572 17 H 2.281396 4.753290 6.320755 6.744709 7.910463 18 H 3.941159 6.314224 6.826008 7.903570 8.918022 19 C 3.439490 3.905000 2.164428 3.875867 4.541539 20 H 4.353956 5.002867 2.476327 4.757234 5.218116 11 12 13 14 15 11 H 0.000000 12 H 3.094603 0.000000 13 H 1.862423 2.440492 0.000000 14 C 6.744709 6.412155 7.903570 0.000000 15 H 6.917758 7.049827 8.273231 1.099980 0.000000 16 C 7.910463 7.184055 8.918022 1.346103 2.103616 17 H 8.072412 6.917758 8.869364 2.136932 3.094603 18 H 8.869364 8.273231 9.955132 2.135781 2.440492 19 C 4.281825 4.664745 5.635498 2.528509 2.651457 20 H 4.753290 5.635444 6.314224 2.712696 2.367728 16 17 18 19 20 16 C 0.000000 17 H 1.091931 0.000000 18 H 1.098649 1.862423 0.000000 19 C 3.807925 4.264732 4.661924 0.000000 20 H 4.058500 4.743679 4.711395 1.097886 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255368 -1.419330 0.000000 2 6 0 -1.077638 -0.914038 0.000000 3 6 0 -1.321037 0.474219 0.000000 4 6 0 -0.255368 1.419330 0.000000 5 6 0 1.077638 0.914038 0.000000 6 1 0 -1.927809 -1.603417 0.000000 7 1 0 -2.357853 0.835283 0.000000 8 1 0 1.927809 1.603417 0.000000 9 6 0 -0.593477 2.895792 0.000000 10 6 0 0.255368 3.940520 0.000000 11 1 0 1.339175 3.807567 0.000000 12 1 0 -1.673940 3.102087 0.000000 13 1 0 -0.110863 4.976331 0.000000 14 6 0 0.593477 -2.895792 0.000000 15 1 0 1.673940 -3.102087 0.000000 16 6 0 -0.255368 -3.940520 0.000000 17 1 0 -1.339175 -3.807567 0.000000 18 1 0 0.110863 -4.976331 0.000000 19 6 0 1.321037 -0.474219 0.000000 20 1 0 2.357853 -0.835283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6401826 0.6709339 0.5861773 Leave Link 202 at Tue Jun 08 16:12:59 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.4002278785 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:13:00 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1260 NPtTot= 160096 NUsed= 165807 NTot= 165823 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:13:04 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:13:05 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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 Harris En= -382.328388664971 Leave Link 401 at Tue Jun 08 16:13:09 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165806 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382368. IEnd= 195359 IEndB= 195359 NGot= 13107200 MDV= 11256763 LenX= 11256763 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -374.578662413011 DIIS: error= 1.42D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -374.578662413011 IErMin= 1 ErrMin= 1.42D-01 ErrMax= 1.42D-01 EMaxC= 1.00D-01 BMatC= 1.47D+00 BMatP= 1.47D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.08D-01 MaxDP=9.38D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -382.226483661321 Delta-E= -7.647821248310 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.226483661321 IErMin= 2 ErrMin= 2.34D-02 ErrMax= 2.34D-02 EMaxC= 1.00D-01 BMatC= 5.54D-02 BMatP= 1.47D+00 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.242D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.185D-01 0.981D+00 Gap= -0.335 Goal= None Shift= 0.000 RMSDP=9.50D-03 MaxDP=1.13D-01 DE=-7.65D+00 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -382.280217142832 Delta-E= -0.053733481511 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.280217142832 IErMin= 3 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 5.54D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.683D-03 0.367D+00 0.633D+00 Coeff-En: 0.000D+00 0.126D+00 0.874D+00 Coeff: 0.593D-03 0.335D+00 0.664D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.92D-03 MaxDP=4.74D-02 DE=-5.37D-02 OVMax= 3.54D-02 Cycle 4 Pass 0 IDiag 1: E= -382.304181810412 Delta-E= -0.023964667580 Rises=F Damp=F DIIS: error= 7.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.304181810412 IErMin= 4 ErrMin= 7.30D-03 ErrMax= 7.30D-03 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 1.94D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.30D-02 Coeff-Com: 0.854D-03 0.197D+00 0.394D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.792D-03 0.183D+00 0.365D+00 0.451D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=3.09D-02 DE=-2.40D-02 OVMax= 2.39D-02 Cycle 5 Pass 0 IDiag 1: E= -382.306959584384 Delta-E= -0.002777773972 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.306959584384 IErMin= 5 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.330D-05 0.977D-02 0.351D-01 0.250D+00 0.706D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.913D-01 0.909D+00 Coeff: 0.322D-05 0.954D-02 0.342D-01 0.246D+00 0.710D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=8.38D-03 DE=-2.78D-03 OVMax= 7.06D-03 Cycle 6 Pass 0 IDiag 1: E= -382.307243958049 Delta-E= -0.000284373665 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.307243958049 IErMin= 6 ErrMin= 3.80D-04 ErrMax= 3.80D-04 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: -0.291D-04-0.493D-03 0.750D-02 0.127D+00 0.402D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.290D-04-0.491D-03 0.747D-02 0.126D+00 0.401D+00 0.466D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=9.38D-04 DE=-2.84D-04 OVMax= 8.70D-04 Cycle 7 Pass 0 IDiag 1: E= -382.307254768074 Delta-E= -0.000010810026 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.307254768074 IErMin= 7 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-05-0.219D-03 0.115D-02 0.241D-01 0.742D-01 0.106D+00 Coeff-Com: 0.794D+00 Coeff: -0.475D-05-0.219D-03 0.115D-02 0.241D-01 0.742D-01 0.106D+00 Coeff: 0.794D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=6.91D-05 DE=-1.08D-05 OVMax= 1.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -382.307287271360 Delta-E= -0.000032503285 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.307287271360 IErMin= 1 ErrMin= 6.94D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=6.91D-05 DE=-3.25D-05 OVMax= 2.98D-05 Cycle 9 Pass 1 IDiag 1: E= -382.307287272862 Delta-E= -0.000000001502 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.307287272862 IErMin= 2 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D+00 0.528D+00 Coeff: 0.472D+00 0.528D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.82D-05 DE=-1.50D-09 OVMax= 2.57D-05 Cycle 10 Pass 1 IDiag 1: E= -382.307287277166 Delta-E= -0.000000004304 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.307287277166 IErMin= 3 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.198D+00 0.674D+00 Coeff: 0.128D+00 0.198D+00 0.674D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=5.19D-06 DE=-4.30D-09 OVMax= 3.96D-06 Cycle 11 Pass 1 IDiag 1: E= -382.307287277239 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.307287277239 IErMin= 4 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 8.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.306D-01 0.386D+00 0.588D+00 Coeff: -0.438D-02 0.306D-01 0.386D+00 0.588D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.83D-06 DE=-7.29D-11 OVMax= 2.31D-06 Cycle 12 Pass 1 IDiag 1: E= -382.307287277268 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.307287277268 IErMin= 5 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.112D-01 0.202D+00 0.362D+00 0.432D+00 Coeff: -0.681D-02 0.112D-01 0.202D+00 0.362D+00 0.432D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=7.85D-07 DE=-2.84D-11 OVMax= 5.75D-07 Cycle 13 Pass 1 IDiag 1: E= -382.307287277274 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.307287277274 IErMin= 6 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 4.18D-14 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.281D-03 0.196D-01 0.532D-01 0.137D+00 0.792D+00 Coeff: -0.185D-02 0.281D-03 0.196D-01 0.532D-01 0.137D+00 0.792D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=4.83D-08 DE=-6.03D-12 OVMax= 8.77D-08 SCF Done: E(RB+HF-LYP) = -382.307287277 A.U. after 13 cycles Convg = 0.4777D-08 -V/T = 2.0174 S**2 = 0.0000 KE= 3.757700044038D+02 PE=-1.771383379551D+03 EE= 5.699058599914D+02 Leave Link 502 at Tue Jun 08 16:14:01 2004, MaxMem= 13107200 cpu: 51.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:14:02 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:14:03 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:14:26 2004, MaxMem= 13107200 cpu: 21.0 (Enter C:\Gaussian\l716.exe) Dipole =-7.10542736D-15 6.41708908D-14 3.23689085D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006673849 0.000000000 -0.001053703 2 6 0.007244427 0.000000000 -0.003451400 3 6 -0.004189825 0.000000000 -0.004203810 4 6 0.006673849 0.000000000 0.001053703 5 6 -0.007244427 0.000000000 0.003451400 6 1 -0.002814551 0.000000000 0.000810261 7 1 0.000575323 0.000000000 0.000680151 8 1 0.002814551 0.000000000 -0.000810261 9 6 -0.005472000 0.000000000 -0.002538937 10 6 -0.004872882 0.000000000 0.001339466 11 1 0.001585819 0.000000000 -0.003557871 12 1 -0.000758761 0.000000000 0.000649265 13 1 -0.001915679 0.000000000 -0.001080660 14 6 0.005472000 0.000000000 0.002538937 15 1 0.000758761 0.000000000 -0.000649265 16 6 0.004872882 0.000000000 -0.001339466 17 1 -0.001585819 0.000000000 0.003557871 18 1 0.001915679 0.000000000 0.001080660 19 6 0.004189825 0.000000000 0.004203810 20 1 -0.000575323 0.000000000 -0.000680151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244427 RMS 0.002814126 Leave Link 716 at Tue Jun 08 16:14:27 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012497199 RMS 0.002866200 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.89D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01869 0.01933 0.01935 Eigenvalues --- 0.01935 0.02216 0.02216 0.02216 0.02324 Eigenvalues --- 0.02384 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.21996 0.22000 0.22895 Eigenvalues --- 0.22955 0.24305 0.25000 0.25877 0.33293 Eigenvalues --- 0.33342 0.33857 0.33871 0.33908 0.34111 Eigenvalues --- 0.34130 0.34213 0.34250 0.35301 0.37230 Eigenvalues --- 0.38391 0.42926 0.44774 0.47095 0.48701 Eigenvalues --- 0.49652 0.54231 0.56554 0.579271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.54293167D-04. Quartic linear search produced a step of -0.17297. Iteration 1 RMS(Cart)= 0.03321206 RMS(Int)= 0.00014447 Iteration 2 RMS(Cart)= 0.00024151 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540 R2 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221 R3 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845 R4 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197 R5 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511 R6 2.69170 -0.00290 -0.01903 0.01578 -0.00325 2.68845 R7 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642 R8 2.69392 -0.00527 -0.01112 0.00259 -0.00853 2.68540 R9 2.86233 -0.01250 -0.00942 -0.02070 -0.03012 2.83221 R10 2.06840 0.00279 0.00012 0.00660 0.00672 2.07511 R11 2.66344 -0.00684 -0.00661 -0.00486 -0.01147 2.65197 R12 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861 R13 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045 R14 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273 R15 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169 R16 2.07866 0.00073 -0.00055 0.00234 0.00179 2.08045 R17 2.54377 -0.00359 -0.00104 -0.00412 -0.00516 2.53861 R18 2.06345 0.00379 0.00380 0.00548 0.00928 2.07273 R19 2.07615 -0.00218 -0.00936 0.00491 -0.00445 2.07169 R20 2.07470 0.00070 -0.00062 0.00233 0.00171 2.07642 A1 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640 A2 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962 A3 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716 A4 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652 A5 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313 A6 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354 A7 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704 A8 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521 A9 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094 A10 2.05375 0.00167 0.00744 -0.00157 0.00587 2.05962 A11 2.07119 0.00184 0.00393 0.00203 0.00597 2.07716 A12 2.15824 -0.00350 -0.01137 -0.00046 -0.01184 2.14640 A13 2.09793 -0.00086 -0.00092 -0.00389 -0.00480 2.09313 A14 2.10669 -0.00012 -0.00134 0.00117 -0.00017 2.10652 A15 2.07857 0.00098 0.00225 0.00272 0.00497 2.08354 A16 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981 A17 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299 A18 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039 A19 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777 A20 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449 A21 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092 A22 1.98457 0.00248 0.00545 0.00296 0.00841 1.99299 A23 2.23416 -0.00637 -0.01330 -0.01105 -0.02435 2.20981 A24 2.06445 0.00389 0.00785 0.00808 0.01593 2.08039 A25 2.13105 0.00147 -0.00764 0.01436 0.00672 2.13777 A26 2.11942 -0.00102 0.00274 -0.00767 -0.00493 2.11449 A27 2.03271 -0.00045 0.00490 -0.00669 -0.00179 2.03092 A28 2.12275 -0.00155 -0.00610 0.00040 -0.00570 2.11704 A29 2.08097 0.00020 0.00369 -0.00372 -0.00003 2.08094 A30 2.07947 0.00135 0.00241 0.00332 0.00574 2.08521 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012497 0.000450 NO RMS Force 0.002866 0.000300 NO Maximum Displacement 0.114122 0.001800 NO RMS Displacement 0.033328 0.001200 NO Predicted change in Energy=-8.392524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:14:29 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075073 0.000000 0.029157 2 6 0 -0.005728 0.000000 1.448514 3 6 0 1.234546 0.000000 2.105135 4 6 0 2.456500 0.000000 1.376565 5 6 0 2.387154 0.000000 -0.042792 6 1 0 -0.929540 0.000000 2.042146 7 1 0 1.264765 0.000000 3.203511 8 1 0 3.310967 0.000000 -0.636424 9 6 0 3.752053 0.000000 2.130073 10 6 0 4.986752 0.000000 1.600764 11 1 0 5.163643 0.000000 0.518282 12 1 0 3.637110 0.000000 3.224982 13 1 0 5.877657 0.000000 2.239628 14 6 0 -1.370626 0.000000 -0.724350 15 1 0 -1.255684 0.000000 -1.819260 16 6 0 -2.605325 0.000000 -0.195042 17 1 0 -2.782216 0.000000 0.887440 18 1 0 -3.496230 0.000000 -0.833906 19 6 0 1.146881 0.000000 -0.699413 20 1 0 1.116662 0.000000 -1.797789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.454544 1.403364 0.000000 4 C 2.867817 2.463279 1.422669 0.000000 5 C 2.463279 2.819553 2.437642 1.421050 0.000000 6 H 2.186833 1.098102 2.165002 3.450835 3.917579 7 H 3.445532 2.166603 1.098792 2.181276 3.434857 8 H 3.450835 3.917579 3.439138 2.186833 1.098102 9 C 4.365861 3.819088 2.517630 1.498743 2.565986 10 C 5.300191 4.994800 3.785953 2.540165 3.075579 11 H 5.261501 5.252402 4.237441 2.839942 2.832612 12 H 4.898327 4.052913 2.650731 2.193282 3.498676 13 H 6.349896 5.936335 4.645059 3.528341 4.170497 14 C 1.498743 2.565986 3.846155 4.365861 3.819088 15 H 2.193282 3.498676 4.647808 4.898327 4.052913 16 C 2.540165 3.075579 4.476095 5.300191 4.994800 17 H 2.839942 2.832612 4.197280 5.261501 5.252402 18 H 3.528341 4.170497 5.569399 6.349896 5.936335 19 C 1.422669 2.437642 2.805918 2.454544 1.403364 20 H 2.181276 3.434857 3.904704 3.445532 2.166603 6 7 8 9 10 6 H 0.000000 7 H 2.482689 0.000000 8 H 5.015639 4.351096 0.000000 9 C 4.682418 2.709035 2.801439 0.000000 10 C 5.932734 4.052405 2.795222 1.343372 0.000000 11 H 6.280847 4.734100 2.183061 2.142535 1.096840 12 H 4.717351 2.372442 3.875154 1.100926 2.111780 13 H 6.810061 4.712520 3.854811 2.128426 1.096293 14 C 2.801439 4.730051 4.682418 5.864262 6.769225 15 H 3.875154 5.619688 4.717351 6.377668 7.117904 16 C 2.795222 5.150511 5.932734 6.769225 7.801574 17 H 2.183061 4.662858 6.280847 6.651376 7.801647 18 H 3.854811 6.242420 6.810061 7.830886 8.825452 19 C 3.439138 3.904704 2.165002 3.846155 4.476095 20 H 4.351096 5.003492 2.482689 4.730051 5.150511 11 12 13 14 15 11 H 0.000000 12 H 3.107495 0.000000 13 H 1.863558 2.447646 0.000000 14 C 6.651376 6.377668 7.830886 0.000000 15 H 6.831680 7.027361 8.207260 1.100926 0.000000 16 C 7.801647 7.117904 8.825452 1.343372 2.111780 17 H 7.954430 6.831680 8.764805 2.142535 3.107495 18 H 8.764805 8.207260 9.864906 2.128426 2.447646 19 C 4.197280 4.647808 5.569399 2.517630 2.650731 20 H 4.662858 5.619688 6.242420 2.709035 2.372442 16 17 18 19 20 16 C 0.000000 17 H 1.096840 0.000000 18 H 1.096293 1.863558 0.000000 19 C 3.785953 4.237441 4.645059 0.000000 20 H 4.052405 4.734100 4.712520 1.098792 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268076 -1.408626 0.000000 2 6 0 -1.066886 -0.921533 0.000000 3 6 0 -1.326212 0.457662 0.000000 4 6 0 -0.268076 1.408626 0.000000 5 6 0 1.066886 0.921533 0.000000 6 1 0 -1.907748 -1.627776 0.000000 7 1 0 -2.366230 0.812212 0.000000 8 1 0 1.907748 1.627776 0.000000 9 6 0 -0.603540 2.869343 0.000000 10 6 0 0.268076 3.891564 0.000000 11 1 0 1.354327 3.739524 0.000000 12 1 0 -1.683290 3.084232 0.000000 13 1 0 -0.077886 4.931838 0.000000 14 6 0 0.603540 -2.869343 0.000000 15 1 0 1.683290 -3.084232 0.000000 16 6 0 -0.268076 -3.891564 0.000000 17 1 0 -1.354327 -3.739524 0.000000 18 1 0 0.077886 -4.931838 0.000000 19 6 0 1.326212 -0.457662 0.000000 20 1 0 2.366230 -0.812212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197261 0.6852470 0.5967332 Leave Link 202 at Tue Jun 08 16:14:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8562442605 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:14:31 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:14:35 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:14:37 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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 Harris En= -382.333172885609 Leave Link 401 at Tue Jun 08 16:14:39 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -382.307708924848 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.307708924848 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.69D-04 MaxDP=5.18D-03 OVMax= 4.86D-03 Cycle 2 Pass 0 IDiag 1: E= -382.308209678946 Delta-E= -0.000500754098 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308209678946 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: -0.219D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.218D-01 0.102D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.65D-03 DE=-5.01D-04 OVMax= 2.26D-03 Cycle 3 Pass 0 IDiag 1: E= -382.308189160578 Delta-E= 0.000020518368 Rises=F Damp=F DIIS: error= 7.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308209678946 IErMin= 2 ErrMin= 4.21D-04 ErrMax= 7.80D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.50D-06 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 Coeff-Com: -0.447D-01 0.676D+00 0.369D+00 Coeff-En: 0.000D+00 0.712D+00 0.288D+00 Coeff: -0.118D-01 0.703D+00 0.309D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.04D-05 MaxDP=2.24D-03 DE= 2.05D-05 OVMax= 1.75D-03 Cycle 4 Pass 0 IDiag 1: E= -382.308221287818 Delta-E= -0.000032127240 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308221287818 IErMin= 4 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.183D+00 0.173D-01 0.815D+00 Coeff: -0.145D-01 0.183D+00 0.173D-01 0.815D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.79D-04 DE=-3.21D-05 OVMax= 1.98D-04 Cycle 5 Pass 0 IDiag 1: E= -382.308221638933 Delta-E= -0.000000351115 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308221638933 IErMin= 5 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-03-0.536D-02-0.461D-01 0.430D+00 0.623D+00 Coeff: -0.909D-03-0.536D-02-0.461D-01 0.430D+00 0.623D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-3.51D-07 OVMax= 4.80D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -382.308239814258 Delta-E= -0.000018175325 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308239814258 IErMin= 1 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=4.55D-05 DE=-1.82D-05 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 1: E= -382.308239815622 Delta-E= -0.000000001364 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308239815622 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.792D+00 Coeff: 0.208D+00 0.792D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=7.78D-06 DE=-1.36D-09 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: E= -382.308239815652 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.308239815652 IErMin= 2 ErrMin= 1.50D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01 0.487D+00 0.502D+00 Coeff: 0.118D-01 0.487D+00 0.502D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.12D-06 DE=-2.94D-11 OVMax= 3.63D-06 Cycle 9 Pass 1 IDiag 1: E= -382.308239815797 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308239815797 IErMin= 4 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-02 0.213D+00 0.263D+00 0.531D+00 Coeff: -0.768D-02 0.213D+00 0.263D+00 0.531D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=6.47D-08 MaxDP=1.42D-06 DE=-1.46D-10 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: E= -382.308239815804 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308239815804 IErMin= 5 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 5.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.590D-01 0.785D-01 0.289D+00 0.578D+00 Coeff: -0.429D-02 0.590D-01 0.785D-01 0.289D+00 0.578D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.25D-07 DE=-6.37D-12 OVMax= 2.81D-07 Cycle 11 Pass 1 IDiag 1: E= -382.308239815803 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -382.308239815804 IErMin= 6 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 5.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.106D-01 0.141D-01 0.909D-01 0.255D+00 0.631D+00 Coeff: -0.142D-02 0.106D-01 0.141D-01 0.909D-01 0.255D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=3.67D-08 DE= 2.27D-13 OVMax= 2.64D-08 SCF Done: E(RB+HF-LYP) = -382.308239816 A.U. after 11 cycles Convg = 0.3590D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758429907345D+02 PE=-1.776332173648D+03 EE= 5.723246988376D+02 Leave Link 502 at Tue Jun 08 16:15:27 2004, MaxMem= 13107200 cpu: 46.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:15:29 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:15:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:15:53 2004, MaxMem= 13107200 cpu: 22.0 (Enter C:\Gaussian\l716.exe) Dipole = 9.94759830D-14-5.48450174D-14 6.23601372D-32 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212439 0.000000000 -0.000911533 2 6 0.001493429 0.000000000 0.000294042 3 6 -0.001304505 0.000000000 -0.000941842 4 6 0.001212439 0.000000000 0.000911533 5 6 -0.001493429 0.000000000 -0.000294042 6 1 0.000254213 0.000000000 -0.000411381 7 1 0.000476932 0.000000000 -0.000133704 8 1 -0.000254213 0.000000000 0.000411381 9 6 -0.001981415 0.000000000 0.000565712 10 6 0.000596059 0.000000000 -0.000703609 11 1 0.000318405 0.000000000 0.000800233 12 1 0.000555196 0.000000000 -0.000353840 13 1 0.000153401 0.000000000 -0.000359426 14 6 0.001981415 0.000000000 -0.000565712 15 1 -0.000555196 0.000000000 0.000353840 16 6 -0.000596059 0.000000000 0.000703609 17 1 -0.000318405 0.000000000 -0.000800233 18 1 -0.000153401 0.000000000 0.000359426 19 6 0.001304505 0.000000000 0.000941842 20 1 -0.000476932 0.000000000 0.000133704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981415 RMS 0.000685808 Leave Link 716 at Tue Jun 08 16:15:54 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001093215 RMS 0.000387988 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.13D+00 RLast= 7.24D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01873 0.01936 0.01940 Eigenvalues --- 0.01940 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02384 0.02405 0.02430 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.15581 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16258 0.21858 0.22000 0.22238 Eigenvalues --- 0.22956 0.24433 0.25000 0.25479 0.33127 Eigenvalues --- 0.33293 0.33808 0.33871 0.33908 0.34116 Eigenvalues --- 0.34130 0.34166 0.34250 0.36823 0.37230 Eigenvalues --- 0.38297 0.42918 0.44750 0.47041 0.48224 Eigenvalues --- 0.49645 0.50602 0.56554 0.587441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.14872098D-05. Quartic linear search produced a step of 0.00124. Iteration 1 RMS(Cart)= 0.00225699 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495 R2 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043 R3 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743 R4 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004 R5 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402 R6 2.68845 -0.00055 0.00000 -0.00102 -0.00102 2.68743 R7 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611 R8 2.68540 -0.00013 -0.00001 -0.00043 -0.00044 2.68495 R9 2.83221 -0.00034 -0.00004 -0.00175 -0.00179 2.83043 R10 2.07511 -0.00044 0.00001 -0.00110 -0.00109 2.07402 R11 2.65197 -0.00078 -0.00001 -0.00192 -0.00193 2.65004 R12 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040 R13 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928 R14 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076 R15 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140 R16 2.08045 -0.00041 0.00000 -0.00117 -0.00117 2.07928 R17 2.53861 0.00109 -0.00001 0.00180 0.00180 2.54040 R18 2.07273 -0.00073 0.00001 -0.00198 -0.00197 2.07076 R19 2.07169 -0.00009 -0.00001 -0.00029 -0.00030 2.07140 R20 2.07642 -0.00012 0.00000 -0.00030 -0.00030 2.07611 A1 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757 A2 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603 A3 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959 A4 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933 A5 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026 A6 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360 A7 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783 A8 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804 A9 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732 A10 2.05962 -0.00089 0.00001 -0.00360 -0.00360 2.05603 A11 2.07716 0.00055 0.00001 0.00242 0.00243 2.07959 A12 2.14640 0.00034 -0.00001 0.00118 0.00117 2.14757 A13 2.09313 -0.00054 -0.00001 -0.00286 -0.00287 2.09026 A14 2.10652 0.00065 0.00000 0.00281 0.00281 2.10933 A15 2.08354 -0.00011 0.00001 0.00005 0.00006 2.08360 A16 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921 A17 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656 A18 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741 A19 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016 A20 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577 A21 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726 A22 1.99299 0.00054 0.00001 0.00356 0.00357 1.99656 A23 2.20981 0.00000 -0.00003 -0.00057 -0.00060 2.20921 A24 2.08039 -0.00054 0.00002 -0.00299 -0.00297 2.07741 A25 2.13777 0.00034 0.00001 0.00238 0.00239 2.14016 A26 2.11449 0.00023 -0.00001 0.00128 0.00128 2.11577 A27 2.03092 -0.00057 0.00000 -0.00366 -0.00367 2.02726 A28 2.11704 0.00024 -0.00001 0.00079 0.00078 2.11783 A29 2.08094 -0.00062 0.00000 -0.00362 -0.00362 2.07732 A30 2.08521 0.00038 0.00001 0.00283 0.00283 2.08804 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.007711 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-2.575414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:15:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075669 0.000000 0.027130 2 6 0 -0.004435 0.000000 1.446158 3 6 0 1.233966 0.000000 2.104127 4 6 0 2.457096 0.000000 1.378592 5 6 0 2.385861 0.000000 -0.040436 6 1 0 -0.928670 0.000000 2.038065 7 1 0 1.265674 0.000000 3.202301 8 1 0 3.310097 0.000000 -0.632343 9 6 0 3.751959 0.000000 2.131404 10 6 0 4.987126 0.000000 1.600773 11 1 0 5.165601 0.000000 0.519608 12 1 0 3.641177 0.000000 3.226122 13 1 0 5.879208 0.000000 2.237722 14 6 0 -1.370532 0.000000 -0.725682 15 1 0 -1.259750 0.000000 -1.820399 16 6 0 -2.605699 0.000000 -0.195050 17 1 0 -2.784174 0.000000 0.886114 18 1 0 -3.497782 0.000000 -0.832000 19 6 0 1.147461 0.000000 -0.698405 20 1 0 1.115753 0.000000 -1.796579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420815 0.000000 3 C 2.455414 1.402340 0.000000 4 C 2.870775 2.462458 1.422129 0.000000 5 C 2.462458 2.814867 2.434341 1.420815 0.000000 6 H 2.184369 1.097527 2.163644 3.449394 3.912325 7 H 3.446870 2.167306 1.098632 2.178394 3.430767 8 H 3.449394 3.912325 3.434907 2.184369 1.097527 9 C 4.367918 3.818384 2.518141 1.497797 2.565758 10 C 5.301721 4.993954 3.786763 2.539766 3.075734 11 H 5.264356 5.252405 4.238922 2.841452 2.835596 12 H 4.903926 4.056939 2.655850 2.194405 3.499460 13 H 6.351951 5.936651 4.647164 3.528308 4.170549 14 C 1.497797 2.565758 3.845937 4.367918 3.818384 15 H 2.194405 3.499460 4.649788 4.903926 4.056939 16 C 2.539766 3.075734 4.475404 5.301721 4.993954 17 H 2.841452 2.835596 4.198691 5.264356 5.252405 18 H 3.528308 4.170549 5.568687 6.351951 5.936651 19 C 1.422129 2.434341 2.803866 2.455414 1.402340 20 H 2.178394 3.430767 3.902497 3.446870 2.167306 6 7 8 9 10 6 H 0.000000 7 H 2.484068 0.000000 8 H 5.009813 4.345591 0.000000 9 C 4.681560 2.707108 2.798847 0.000000 10 C 5.931936 4.051431 2.792710 1.344324 0.000000 11 H 6.280593 4.733526 2.184007 2.143892 1.095797 12 H 4.721756 2.375623 3.872643 1.100308 2.110293 13 H 6.810805 4.713291 3.851962 2.129904 1.096137 14 C 2.798847 4.730607 4.681560 5.865395 6.769949 15 H 3.872643 5.621858 4.721756 6.382318 7.122351 16 C 2.792710 5.150682 5.931936 6.769949 7.802305 17 H 2.184007 4.665404 6.280593 6.653705 7.804091 18 H 3.851962 6.242283 6.810805 7.832018 8.826779 19 C 3.434907 3.902497 2.163644 3.845937 4.475404 20 H 4.345591 5.001128 2.484068 4.730607 5.150682 11 12 13 14 15 11 H 0.000000 12 H 3.106297 0.000000 13 H 1.860417 2.446572 0.000000 14 C 6.653705 6.382318 7.832018 0.000000 15 H 6.838185 7.034662 8.211765 1.100308 0.000000 16 C 7.804091 7.122351 8.826779 1.344324 2.110293 17 H 7.958219 6.838185 8.768184 2.143892 3.106297 18 H 8.768184 8.211765 9.866668 2.129904 2.446572 19 C 4.198691 4.649788 5.568687 2.518141 2.655850 20 H 4.665404 5.621858 6.242283 2.707108 2.375623 16 17 18 19 20 16 C 0.000000 17 H 1.095797 0.000000 18 H 1.096137 1.860417 0.000000 19 C 3.786763 4.238922 4.647164 0.000000 20 H 4.051431 4.733526 4.713291 1.098632 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269394 -1.409881 0.000000 2 6 0 -1.064541 -0.920664 0.000000 3 6 0 -1.325279 0.457223 0.000000 4 6 0 -0.269394 1.409881 0.000000 5 6 0 1.064541 0.920664 0.000000 6 1 0 -1.904102 -1.627560 0.000000 7 1 0 -2.364552 0.813460 0.000000 8 1 0 1.904102 1.627560 0.000000 9 6 0 -0.603943 2.869838 0.000000 10 6 0 0.269394 3.891840 0.000000 11 1 0 1.354810 3.741364 0.000000 12 1 0 -1.682208 3.088979 0.000000 13 1 0 -0.074065 4.932778 0.000000 14 6 0 0.603943 -2.869838 0.000000 15 1 0 1.682208 -3.088979 0.000000 16 6 0 -0.269394 -3.891840 0.000000 17 1 0 -1.354810 -3.741364 0.000000 18 1 0 0.074065 -4.932778 0.000000 19 6 0 1.325279 -0.457223 0.000000 20 1 0 2.364552 -0.813460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274632 0.6850019 0.5966762 Leave Link 202 at Tue Jun 08 16:15:57 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.9276799561 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:15:58 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:16:02 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:16:03 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:16:04 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308261290974 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308261290974 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 2.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=5.41D-04 OVMax= 7.15D-04 Cycle 2 Pass 1 IDiag 1: E= -382.308265597552 Delta-E= -0.000004306578 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308265597552 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 4.43D-05 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-01 0.103D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.19D-04 DE=-4.31D-06 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: E= -382.308265458340 Delta-E= 0.000000139212 Rises=F Damp=F DIIS: error= 7.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308265597552 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 7.41D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.659D+00 0.379D+00 Coeff: -0.374D-01 0.659D+00 0.379D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.41D-06 MaxDP=2.39D-04 DE= 1.39D-07 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: E= -382.308265696242 Delta-E= -0.000000237902 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308265696242 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.218D+00 0.165D+00 0.631D+00 Coeff: -0.141D-01 0.218D+00 0.165D+00 0.631D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.60D-05 DE=-2.38D-07 OVMax= 7.80D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308265698517 Delta-E= -0.000000002275 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308265698517 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 9.62D-11 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.804D-02 0.269D-01 0.196D+00 0.770D+00 Coeff: -0.120D-02 0.804D-02 0.269D-01 0.196D+00 0.770D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.79D-06 DE=-2.28D-09 OVMax= 2.90D-06 Cycle 6 Pass 1 IDiag 1: E= -382.308265698656 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308265698656 IErMin= 6 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 9.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.455D-02 0.616D-02 0.591D-01 0.335D+00 0.604D+00 Coeff: 0.179D-04-0.455D-02 0.616D-02 0.591D-01 0.335D+00 0.604D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=1.14D-06 DE=-1.38D-10 OVMax= 1.02D-06 Cycle 7 Pass 1 IDiag 1: E= -382.308265698665 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308265698665 IErMin= 7 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.274D-02 0.851D-03 0.112D-01 0.926D-01 0.277D+00 Coeff-Com: 0.621D+00 Coeff: 0.101D-03-0.274D-02 0.851D-03 0.112D-01 0.926D-01 0.277D+00 Coeff: 0.621D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.52D-07 DE=-9.89D-12 OVMax= 2.10D-07 Cycle 8 Pass 1 IDiag 1: E= -382.308265698667 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -382.308265698667 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.79D-14 BMatP= 6.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04-0.330D-03-0.155D-03-0.207D-02-0.288D-02 0.289D-01 Coeff-Com: 0.160D+00 0.816D+00 Coeff: 0.236D-04-0.330D-03-0.155D-03-0.207D-02-0.288D-02 0.289D-01 Coeff: 0.160D+00 0.816D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=4.37D-08 DE=-1.14D-12 OVMax= 2.06D-08 SCF Done: E(RB+HF-LYP) = -382.308265699 A.U. after 8 cycles Convg = 0.3630D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758490161994D+02 PE=-1.776471729628D+03 EE= 5.723867677741D+02 Leave Link 502 at Tue Jun 08 16:16:52 2004, MaxMem= 13107200 cpu: 47.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:16:53 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:16:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:17:18 2004, MaxMem= 13107200 cpu: 22.0 (Enter C:\Gaussian\l716.exe) Dipole = 2.75335310D-14-5.10702591D-15 3.43345280D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337880 0.000000000 -0.000257565 2 6 0.000123436 0.000000000 0.000332546 3 6 -0.000350304 0.000000000 0.000013792 4 6 0.000337880 0.000000000 0.000257565 5 6 -0.000123436 0.000000000 -0.000332546 6 1 -0.000050879 0.000000000 0.000049348 7 1 -0.000024842 0.000000000 0.000022766 8 1 0.000050879 0.000000000 -0.000049348 9 6 -0.000094752 0.000000000 -0.000253413 10 6 -0.000211535 0.000000000 0.000216920 11 1 0.000079182 0.000000000 -0.000124616 12 1 0.000095722 0.000000000 0.000089006 13 1 0.000070076 0.000000000 0.000019933 14 6 0.000094752 0.000000000 0.000253413 15 1 -0.000095722 0.000000000 -0.000089006 16 6 0.000211535 0.000000000 -0.000216920 17 1 -0.000079182 0.000000000 0.000124616 18 1 -0.000070076 0.000000000 -0.000019933 19 6 0.000350304 0.000000000 -0.000013792 20 1 0.000024842 0.000000000 -0.000022766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350304 RMS 0.000146581 Leave Link 716 at Tue Jun 08 16:17:19 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310258 RMS 0.000081801 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.00D+00 RLast= 1.54D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01937 Eigenvalues --- 0.01937 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.14174 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16217 0.16406 0.22000 0.22066 0.22431 Eigenvalues --- 0.22954 0.23613 0.25000 0.25600 0.33293 Eigenvalues --- 0.33381 0.33871 0.33873 0.33908 0.34108 Eigenvalues --- 0.34130 0.34153 0.34250 0.37230 0.37338 Eigenvalues --- 0.38732 0.42902 0.44761 0.46229 0.48786 Eigenvalues --- 0.49643 0.52269 0.56554 0.600361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70897706D-06. Quartic linear search produced a step of 0.01022. Iteration 1 RMS(Cart)= 0.00040503 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559 R2 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007 R3 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804 R4 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972 R5 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420 R6 2.68743 0.00031 -0.00001 0.00061 0.00060 2.68804 R7 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617 R8 2.68495 0.00030 0.00000 0.00064 0.00064 2.68559 R9 2.83043 -0.00008 -0.00002 -0.00034 -0.00036 2.83007 R10 2.07402 0.00007 -0.00001 0.00019 0.00018 2.07420 R11 2.65004 -0.00011 -0.00002 -0.00030 -0.00031 2.64972 R12 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030 R13 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947 R14 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112 R15 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157 R16 2.07928 0.00008 -0.00001 0.00020 0.00019 2.07947 R17 2.54040 -0.00009 0.00002 -0.00012 -0.00011 2.54030 R18 2.07076 0.00014 -0.00002 0.00039 0.00037 2.07112 R19 2.07140 0.00007 0.00000 0.00018 0.00017 2.07157 R20 2.07611 0.00002 0.00000 0.00006 0.00006 2.07617 A1 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744 A2 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581 A3 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994 A4 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935 A5 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029 A6 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355 A7 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802 A8 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792 A9 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725 A10 2.05603 -0.00002 -0.00004 -0.00018 -0.00022 2.05581 A11 2.07959 0.00006 0.00002 0.00033 0.00035 2.07994 A12 2.14757 -0.00004 0.00001 -0.00015 -0.00013 2.14744 A13 2.09026 0.00003 -0.00003 0.00006 0.00003 2.09029 A14 2.10933 -0.00002 0.00003 -0.00001 0.00002 2.10935 A15 2.08360 -0.00001 0.00000 -0.00005 -0.00005 2.08355 A16 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947 A17 1.99656 0.00007 0.00004 0.00065 0.00069 1.99725 A18 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647 A19 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059 A20 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583 A21 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676 A22 1.99656 0.00007 0.00004 0.00065 0.00069 1.99725 A23 2.20921 0.00008 -0.00001 0.00027 0.00026 2.20947 A24 2.07741 -0.00015 -0.00003 -0.00092 -0.00095 2.07647 A25 2.14016 0.00006 0.00002 0.00041 0.00043 2.14059 A26 2.11577 0.00000 0.00001 0.00005 0.00007 2.11583 A27 2.02726 -0.00006 -0.00004 -0.00046 -0.00050 2.02676 A28 2.11783 0.00004 0.00001 0.00019 0.00020 2.11802 A29 2.07732 0.00000 -0.00004 -0.00004 -0.00007 2.07725 A30 2.08804 -0.00004 0.00003 -0.00015 -0.00012 2.08792 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-8.566161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 08 16:17:20 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233680 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378785 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632568 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642151 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260724 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147747 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:17:22 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:17:25 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:17:29 2004, MaxMem= 13107200 cpu: 3.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:17:30 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:17:31 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -382.308266398777 DIIS: error= 2.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266398777 IErMin= 1 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.08D-04 OVMax= 1.66D-04 Cycle 2 Pass 1 IDiag 1: E= -382.308266571498 Delta-E= -0.000000172721 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.308266571498 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-01 0.949D+00 Coeff: 0.506D-01 0.949D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=7.27D-05 DE=-1.73D-07 OVMax= 3.67D-05 Cycle 3 Pass 1 IDiag 1: E= -382.308266565861 Delta-E= 0.000000005638 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -382.308266571498 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-01 0.590D+00 0.442D+00 Coeff: -0.320D-01 0.590D+00 0.442D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=5.80D-05 DE= 5.64D-09 OVMax= 5.15D-05 Cycle 4 Pass 1 IDiag 1: E= -382.308266579457 Delta-E= -0.000000013596 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.308266579457 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.284D+00 0.256D+00 0.481D+00 Coeff: -0.202D-01 0.284D+00 0.256D+00 0.481D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=9.11D-06 DE=-1.36D-08 OVMax= 7.13D-06 Cycle 5 Pass 1 IDiag 1: E= -382.308266579955 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.308266579955 IErMin= 5 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.498D-01 0.609D-01 0.172D+00 0.722D+00 Coeff: -0.467D-02 0.498D-01 0.609D-01 0.172D+00 0.722D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=1.39D-06 DE=-4.98D-10 OVMax= 1.31D-06 Cycle 6 Pass 1 IDiag 1: E= -382.308266579966 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -382.308266579966 IErMin= 6 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.467D-02 0.313D-02 0.272D-01 0.315D+00 0.659D+00 Coeff: -0.187D-03-0.467D-02 0.313D-02 0.272D-01 0.315D+00 0.659D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=3.48D-07 DE=-1.14D-11 OVMax= 4.40D-07 Cycle 7 Pass 1 IDiag 1: E= -382.308266579968 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -382.308266579968 IErMin= 7 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 4.49D-14 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.397D-02-0.130D-02 0.379D-02 0.935D-01 0.254D+00 Coeff-Com: 0.654D+00 Coeff: 0.127D-03-0.397D-02-0.130D-02 0.379D-02 0.935D-01 0.254D+00 Coeff: 0.654D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=6.27D-08 DE=-1.82D-12 OVMax= 2.96D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 7 cycles Convg = 0.5740D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473468692D+02 PE=-1.776414685714D+03 EE= 5.723597434490D+02 Leave Link 502 at Tue Jun 08 16:18:16 2004, MaxMem= 13107200 cpu: 44.0 (Enter C:\Gaussian\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 08 16:18:17 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 08 16:18:18 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 08 16:18:41 2004, MaxMem= 13107200 cpu: 21.0 (Enter C:\Gaussian\l716.exe) Dipole =-1.15463195D-14-5.61772850D-14-2.24339939D-31 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019787 0.000000000 -0.000045553 2 6 -0.000034427 0.000000000 0.000010835 3 6 0.000018420 0.000000000 -0.000002484 4 6 0.000019787 0.000000000 0.000045553 5 6 0.000034427 0.000000000 -0.000010835 6 1 0.000001274 0.000000000 -0.000004742 7 1 -0.000007903 0.000000000 0.000003789 8 1 -0.000001274 0.000000000 0.000004742 9 6 -0.000036725 0.000000000 -0.000041436 10 6 0.000011638 0.000000000 -0.000002812 11 1 0.000008882 0.000000000 0.000013224 12 1 -0.000002924 0.000000000 0.000008563 13 1 -0.000004773 0.000000000 0.000007231 14 6 0.000036725 0.000000000 0.000041436 15 1 0.000002924 0.000000000 -0.000008563 16 6 -0.000011638 0.000000000 0.000002812 17 1 -0.000008882 0.000000000 -0.000013224 18 1 0.000004773 0.000000000 -0.000007231 19 6 -0.000018420 0.000000000 0.000002484 20 1 0.000007903 0.000000000 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045553 RMS 0.000016161 Leave Link 716 at Tue Jun 08 16:18:42 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035476 RMS 0.000010163 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.03D+00 RLast= 2.60D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01936 Eigenvalues --- 0.01936 0.02216 0.02216 0.02216 0.02323 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 Eigenvalues --- 0.02844 0.02844 0.13775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16098 0.16730 0.21821 0.22000 0.22117 Eigenvalues --- 0.22954 0.23313 0.25000 0.25742 0.33293 Eigenvalues --- 0.33293 0.33850 0.33871 0.33908 0.34075 Eigenvalues --- 0.34130 0.34138 0.34250 0.37230 0.37380 Eigenvalues --- 0.38430 0.42903 0.44761 0.47537 0.48611 Eigenvalues --- 0.49643 0.51872 0.56554 0.608321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44054967D-08. Quartic linear search produced a step of 0.05249. Iteration 1 RMS(Cart)= 0.00013411 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562 R2 2.83007 -0.00003 -0.00002 -0.00010 -0.00012 2.82995 R3 2.68804 0.00001 0.00003 -0.00001 0.00003 2.68806 R4 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976 R5 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419 R6 2.68804 0.00001 0.00003 -0.00001 0.00003 2.68806 R7 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R8 2.68559 0.00001 0.00003 0.00000 0.00003 2.68562 R9 2.83007 -0.00003 -0.00002 -0.00010 -0.00012 2.82995 R10 2.07420 0.00000 0.00001 -0.00002 -0.00001 2.07419 R11 2.64972 0.00002 -0.00002 0.00005 0.00004 2.64976 R12 2.54030 0.00002 -0.00001 0.00004 0.00003 2.54033 R13 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949 R14 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110 R15 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157 R16 2.07947 0.00001 0.00001 0.00001 0.00002 2.07949 R17 2.54030 0.00002 -0.00001 0.00004 0.00003 2.54033 R18 2.07112 -0.00001 0.00002 -0.00004 -0.00002 2.07110 R19 2.07157 0.00000 0.00001 -0.00001 0.00000 2.07157 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741 A2 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580 A3 2.07994 0.00000 0.00002 0.00002 0.00003 2.07997 A4 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932 A5 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A6 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357 A7 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806 A8 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787 A9 2.07725 0.00000 0.00000 0.00001 0.00001 2.07725 A10 2.05581 0.00000 -0.00001 0.00000 -0.00001 2.05580 A11 2.07994 0.00000 0.00002 0.00002 0.00003 2.07997 A12 2.14744 0.00000 -0.00001 -0.00002 -0.00003 2.14741 A13 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A14 2.10935 -0.00001 0.00000 -0.00004 -0.00003 2.10932 A15 2.08355 0.00000 0.00000 0.00003 0.00002 2.08357 A16 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964 A17 1.99725 -0.00002 0.00004 -0.00009 -0.00005 1.99719 A18 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07635 A19 2.14059 0.00002 0.00002 0.00009 0.00012 2.14071 A20 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576 A21 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671 A22 1.99725 -0.00002 0.00004 -0.00009 -0.00005 1.99719 A23 2.20947 0.00004 0.00001 0.00015 0.00017 2.20964 A24 2.07647 -0.00002 -0.00005 -0.00006 -0.00011 2.07635 A25 2.14059 0.00002 0.00002 0.00009 0.00012 2.14071 A26 2.11583 -0.00001 0.00000 -0.00007 -0.00007 2.11576 A27 2.02676 0.00000 -0.00003 -0.00002 -0.00005 2.02671 A28 2.11802 0.00001 0.00001 0.00003 0.00004 2.11806 A29 2.07725 0.00000 0.00000 0.00001 0.00001 2.07725 A30 2.08792 -0.00001 -0.00001 -0.00004 -0.00005 2.08787 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.903173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,14) 123.0392 -DE/DX = 0.0 ! ! A2 A(2,1,19) 117.7892 -DE/DX = 0.0 ! ! A3 A(14,1,19) 119.1716 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.857 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7646 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.3784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3537 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6288 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.0174 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7892 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.1716 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.0392 -DE/DX = 0.0 ! ! A13 A(4,5,8) 119.7646 -DE/DX = 0.0 ! ! A14 A(4,5,19) 120.857 -DE/DX = 0.0 ! ! A15 A(8,5,19) 119.3784 -DE/DX = 0.0 ! ! A16 A(4,9,10) 126.5934 -DE/DX = 0.0 ! ! A17 A(4,9,12) 114.4338 -DE/DX = 0.0 ! ! A18 A(10,9,12) 118.9728 -DE/DX = 0.0 ! ! A19 A(9,10,11) 122.647 -DE/DX = 0.0 ! ! A20 A(9,10,13) 121.2283 -DE/DX = 0.0 ! ! A21 A(11,10,13) 116.1247 -DE/DX = 0.0 ! ! A22 A(1,14,15) 114.4338 -DE/DX = 0.0 ! ! A23 A(1,14,16) 126.5934 -DE/DX = 0.0 ! ! A24 A(15,14,16) 118.9728 -DE/DX = 0.0 ! ! A25 A(14,16,17) 122.647 -DE/DX = 0.0 ! ! A26 A(14,16,18) 121.2283 -DE/DX = 0.0 ! ! A27 A(17,16,18) 116.1247 -DE/DX = 0.0 ! ! A28 A(1,19,5) 121.3537 -DE/DX = 0.0 ! ! A29 A(1,19,20) 119.0174 -DE/DX = 0.0 ! ! A30 A(5,19,20) 119.6288 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 18 0.482 Angstoms. Leave Link 103 at Tue Jun 08 16:18:45 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075815 0.000000 0.026938 2 6 0 -0.004560 0.000000 1.446304 3 6 0 1.233680 0.000000 2.104219 4 6 0 2.457242 0.000000 1.378785 5 6 0 2.385986 0.000000 -0.040582 6 1 0 -0.928854 0.000000 2.038291 7 1 0 1.265234 0.000000 3.202428 8 1 0 3.310281 0.000000 -0.632568 9 6 0 3.752043 0.000000 2.131324 10 6 0 4.987224 0.000000 1.600869 11 1 0 5.166334 0.000000 0.519613 12 1 0 3.642151 0.000000 3.226230 13 1 0 5.879343 0.000000 2.237924 14 6 0 -1.370616 0.000000 -0.725602 15 1 0 -1.260724 0.000000 -1.820508 16 6 0 -2.605797 0.000000 -0.195146 17 1 0 -2.784907 0.000000 0.886109 18 1 0 -3.497916 0.000000 -0.832202 19 6 0 1.147747 0.000000 -0.698497 20 1 0 1.116193 0.000000 -1.796706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:18:47 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849815 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849815 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077156 3 C -0.076609 4 C -0.004513 5 C -0.077156 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002063 3 C 0.001082 4 C -0.004513 5 C 0.002063 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1861.7257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.0945 YYYY= -1861.9930 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288159D+02 E-N=-1.776414687171D+03 KE= 3.758473468692D+02 Symmetry AG KE= 1.814054756789D+02 Symmetry BG KE= 7.823291433757D+00 Symmetry AU KE= 4.696947506715D+00 Symmetry BU KE= 1.819216322499D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 08 16:18:49 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l9999.exe) Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,2,B5,1,A4,5,D3,0 H,3,B6,2,A5,1,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,9,B11,4,A10,3,D9,0 H,10,B12,9,A11,4,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 C,14,B15,1,A14,2,D13,0 H,16,B16,14,A15,1,D14,0 H,16,B17,14,A16,1,D15,0 C,5,B18,4,A17,3,D16,0 H,19,B19,5,A18,4,D17,0 Variables: B1=1.42115359 B2=1.4021734 B3=1.42244766 B4=1.42115359 B5=1.09761941 B6=1.09866227 B7=1.09761941 B8=1.49760663 B9=1.34426798 B10=1.09599008 B11=1.10040656 B12=1.09622825 B13=1.49760663 B14=1.10040656 B15=1.34426798 B16=1.09599008 B17=1.09622825 B18=1.4021734 B19=1.09866227 A1=120.85704891 A2=121.35373441 A3=117.78921668 A4=119.76455629 A5=119.62884041 A6=119.76455629 A7=119.17161712 A8=126.5934113 A9=122.64703396 A10=114.43382075 A11=121.22829314 A12=123.0391662 A13=114.43382075 A14=126.5934113 A15=122.64703396 A16=121.22829314 A17=120.85704891 A18=119.62884041 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=180. D11=180. D12=180. D13=0. D14=0. D15=180. D16=0. D17=180. 1|1|UNPC-UNK|FOpt|RB3LYP|STO-3G|C10H10|PCUSER|08-Jun-2004|0||#P B3LYP/ STO-3G OPT||Title Card Required||0,1|C,-1.2665282314,0.,-0.6759234384| C,-1.1952729704,0.,0.7434426948|C,0.042966895,0.,1.4013577942|C,1.2665 282314,0.,0.6759234384|C,1.1952729704,0.,-0.7434426948|H,-2.1195673318 ,0.,1.3354294411|H,0.074520287,0.,2.4995668645|H,2.1195673318,0.,-1.33 54294411|C,2.5613291298,0.,1.4284632991|C,3.7965105345,0.,0.8980075471 |H,3.9756208258,0.,-0.1832480927|H,2.4514372375,0.,2.5233689466|H,4.68 8629921,0.,1.5350627896|C,-2.5613291298,0.,-1.4284632991|H,-2.45143723 75,0.,-2.5233689466|C,-3.7965105345,0.,-0.8980075471|H,-3.9756208258,0 .,0.1832480927|H,-4.688629921,0.,-1.5350627896|C,-0.042966895,0.,-1.40 13577942|H,-0.074520287,0.,-2.4995668645||Version=x86-Win32-G03RevB.04 |State=1-AG|HF=-382.3082666|RMSD=5.740e-009|RMSF=1.616e-005|Dipole=0., 0.,0.|PG=C02H [SGH(C10H10)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 7 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 16:18:53 2004.