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