Entering Link 1 = C:\G03W\l1.exe PID= 2064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Feb-2009 ****************************************** %chk=cyclohexane.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=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; ----------- Cyclohexane ----------- 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 C 1 B5 2 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 6 D5 0 H 2 B8 1 A7 6 D6 0 H 1 B9 6 A8 5 D7 0 H 1 B10 6 A9 5 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 5 B14 4 A13 3 D12 0 H 6 B15 1 A14 2 D13 0 H 6 B16 1 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 Variables: B1 1.56002 B2 1.56002 B3 1.56002 B4 1.56002 B5 1.56002 B6 1.10395 B7 1.10455 B8 1.10395 B9 1.10455 B10 1.10395 B11 1.10455 B12 1.10395 B13 1.10395 B14 1.10455 B15 1.10455 B16 1.10395 B17 1.10455 A1 111.2276 A2 111.2276 A3 111.2276 A4 111.2276 A5 109.7068 A6 109.30878 A7 109.7068 A8 109.30878 A9 109.7068 A10 109.30878 A11 109.7068 A12 109.7068 A13 109.30878 A14 109.30878 A15 109.7068 A16 109.30878 D1 55.41843 D2 -55.41843 D3 -55.41843 D4 176.97817 D5 65.37621 D6 -176.97817 D7 -65.37621 D8 176.97817 D9 65.37621 D10 -176.97817 D11 176.97817 D12 -65.37621 D13 -65.37621 D14 176.97817 D15 -65.37621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.56 estimate D2E/DX2 ! ! R2 R(1,6) 1.56 estimate D2E/DX2 ! ! R3 R(1,10) 1.1045 estimate D2E/DX2 ! ! R4 R(1,11) 1.1039 estimate D2E/DX2 ! ! R5 R(2,3) 1.56 estimate D2E/DX2 ! ! R6 R(2,8) 1.1045 estimate D2E/DX2 ! ! R7 R(2,9) 1.1039 estimate D2E/DX2 ! ! R8 R(3,4) 1.56 estimate D2E/DX2 ! ! R9 R(3,7) 1.1039 estimate D2E/DX2 ! ! R10 R(3,18) 1.1045 estimate D2E/DX2 ! ! R11 R(4,5) 1.56 estimate D2E/DX2 ! ! R12 R(4,12) 1.1045 estimate D2E/DX2 ! ! R13 R(4,13) 1.1039 estimate D2E/DX2 ! ! R14 R(5,6) 1.56 estimate D2E/DX2 ! ! R15 R(5,14) 1.1039 estimate D2E/DX2 ! ! R16 R(5,15) 1.1045 estimate D2E/DX2 ! ! R17 R(6,16) 1.1045 estimate D2E/DX2 ! ! R18 R(6,17) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2276 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.3088 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.7068 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.3088 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.7068 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.5029 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2276 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3088 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.7068 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3088 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.7068 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.5029 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2276 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.7068 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.3088 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.7068 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.3088 estimate D2E/DX2 ! ! A18 A(7,3,18) 107.5029 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2276 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.3088 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.7068 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.3088 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.7068 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5029 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.2276 estimate D2E/DX2 ! ! A26 A(4,5,14) 109.7068 estimate D2E/DX2 ! ! A27 A(4,5,15) 109.3088 estimate D2E/DX2 ! ! A28 A(6,5,14) 109.7068 estimate D2E/DX2 ! ! A29 A(6,5,15) 109.3088 estimate D2E/DX2 ! ! A30 A(14,5,15) 107.5029 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.2276 estimate D2E/DX2 ! ! A32 A(1,6,16) 109.3088 estimate D2E/DX2 ! ! A33 A(1,6,17) 109.7068 estimate D2E/DX2 ! ! A34 A(5,6,16) 109.3088 estimate D2E/DX2 ! ! A35 A(5,6,17) 109.7068 estimate D2E/DX2 ! ! A36 A(16,6,17) 107.5029 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.4184 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.3762 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.9782 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.3762 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.8292 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -56.1835 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.9782 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -56.1835 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 61.4621 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.4184 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -65.3762 estimate D2E/DX2 ! ! D12 D(2,1,6,17) 176.9782 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -65.3762 estimate D2E/DX2 ! ! D14 D(10,1,6,16) 173.8292 estimate D2E/DX2 ! ! D15 D(10,1,6,17) 56.1835 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 176.9782 estimate D2E/DX2 ! ! D17 D(11,1,6,16) 56.1835 estimate D2E/DX2 ! ! D18 D(11,1,6,17) -61.4621 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.4184 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.9782 estimate D2E/DX2 ! ! D21 D(1,2,3,18) -65.3762 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -65.3762 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 56.1835 estimate D2E/DX2 ! ! D24 D(8,2,3,18) 173.8292 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 176.9782 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -61.4621 estimate D2E/DX2 ! ! D27 D(9,2,3,18) 56.1835 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.4184 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 65.3762 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -176.9782 estimate D2E/DX2 ! ! D31 D(7,3,4,5) -176.9782 estimate D2E/DX2 ! ! D32 D(7,3,4,12) -56.1835 estimate D2E/DX2 ! ! D33 D(7,3,4,13) 61.4621 estimate D2E/DX2 ! ! D34 D(18,3,4,5) 65.3762 estimate D2E/DX2 ! ! D35 D(18,3,4,12) -173.8292 estimate D2E/DX2 ! ! D36 D(18,3,4,13) -56.1835 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.4184 estimate D2E/DX2 ! ! D38 D(3,4,5,14) 176.9782 estimate D2E/DX2 ! ! D39 D(3,4,5,15) -65.3762 estimate D2E/DX2 ! ! D40 D(12,4,5,6) -65.3762 estimate D2E/DX2 ! ! D41 D(12,4,5,14) 56.1835 estimate D2E/DX2 ! ! D42 D(12,4,5,15) 173.8292 estimate D2E/DX2 ! ! D43 D(13,4,5,6) 176.9782 estimate D2E/DX2 ! ! D44 D(13,4,5,14) -61.4621 estimate D2E/DX2 ! ! D45 D(13,4,5,15) 56.1835 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.4184 estimate D2E/DX2 ! ! D47 D(4,5,6,16) 65.3762 estimate D2E/DX2 ! ! D48 D(4,5,6,17) -176.9782 estimate D2E/DX2 ! ! D49 D(14,5,6,1) -176.9782 estimate D2E/DX2 ! ! D50 D(14,5,6,16) -56.1835 estimate D2E/DX2 ! ! D51 D(14,5,6,17) 61.4621 estimate D2E/DX2 ! ! D52 D(15,5,6,1) 65.3762 estimate D2E/DX2 ! ! D53 D(15,5,6,16) -173.8292 estimate D2E/DX2 ! ! D54 D(15,5,6,17) -56.1835 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.560024 3 6 0 1.454175 0.000000 2.124867 4 6 0 2.279535 1.197250 1.560024 5 6 0 2.279535 1.197250 0.000000 6 6 0 0.825359 1.197250 -0.564843 7 1 0 1.425400 0.054788 3.227079 8 1 0 -0.533679 0.895445 1.925253 9 1 0 -0.543951 -0.885574 1.932283 10 1 0 0.434332 -0.947623 -0.365229 11 1 0 -1.037845 0.054788 -0.372259 12 1 0 1.845203 2.144874 1.925253 13 1 0 3.317380 1.142463 1.932283 14 1 0 2.823486 2.082824 -0.372259 15 1 0 2.813214 0.301806 -0.365229 16 1 0 0.327651 2.144874 -0.292221 17 1 0 0.854135 1.142463 -1.667055 18 1 0 1.951883 -0.947623 1.852245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560024 0.000000 3 C 2.574818 1.560024 0.000000 4 C 3.010542 2.574818 1.560024 0.000000 5 C 2.574818 3.010542 2.574818 1.560024 0.000000 6 C 1.560024 2.574818 3.010542 2.574818 1.560024 7 H 3.528286 2.194046 1.103948 2.194046 3.528286 8 H 2.189345 1.104548 2.189345 2.852832 3.422259 9 H 2.194046 1.103948 2.194046 3.528286 4.005489 10 H 1.104548 2.189345 2.852832 3.422259 2.852832 11 H 1.103948 2.194046 3.528286 4.005489 3.528286 12 H 3.422259 2.852832 2.189345 1.104548 2.189345 13 H 4.005489 3.528286 2.194046 1.103948 2.194046 14 H 3.528286 4.005489 3.528286 2.194046 1.103948 15 H 2.852832 3.422259 2.852832 2.189345 1.104548 16 H 2.189345 2.852832 3.422259 2.852832 2.189345 17 H 2.194046 3.528286 4.005489 3.528286 2.194046 18 H 2.852832 2.189345 1.104548 2.189345 2.852832 6 7 8 9 10 6 C 0.000000 7 H 4.005489 0.000000 8 H 2.852832 2.497888 0.000000 9 H 3.528286 2.537542 1.781062 0.000000 10 H 2.189345 3.858979 3.095198 2.497888 0.000000 11 H 2.194046 4.361514 2.497888 2.537542 1.781062 12 H 2.852832 2.497888 2.687034 3.858979 4.098829 13 H 3.528286 2.537542 3.858979 4.361514 4.237804 14 H 2.194046 4.361514 4.237804 5.045981 3.858979 15 H 2.189345 3.858979 4.098829 4.237804 2.687034 16 H 1.104548 4.237804 2.687034 3.858979 3.095198 17 H 1.103948 5.045981 3.858979 4.361514 2.497888 18 H 3.422259 1.781062 3.095198 2.497888 2.687034 11 12 13 14 15 11 H 0.000000 12 H 4.237804 0.000000 13 H 5.045981 1.781062 0.000000 14 H 4.361514 2.497888 2.537542 0.000000 15 H 3.858979 3.095198 2.497888 1.781062 0.000000 16 H 2.497888 2.687034 3.858979 2.497888 3.095198 17 H 2.537542 3.858979 4.361514 2.537542 2.497888 18 H 3.858979 3.095198 2.497888 3.858979 2.687034 16 17 18 16 H 0.000000 17 H 1.781062 0.000000 18 H 4.098829 4.237804 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287409 0.743286 0.236526 2 6 0 0.000000 1.486572 -0.236526 3 6 0 1.287409 0.743286 0.236526 4 6 0 1.287409 -0.743286 -0.236526 5 6 0 0.000000 -1.486572 0.236526 6 6 0 -1.287409 -0.743286 -0.236526 7 1 0 2.180757 1.259061 -0.156673 8 1 0 0.000000 1.551360 -1.339173 9 1 0 0.000000 2.518121 0.156673 10 1 0 -1.343517 0.775680 1.339173 11 1 0 -2.180757 1.259061 -0.156673 12 1 0 1.343517 -0.775680 -1.339173 13 1 0 2.180757 -1.259061 0.156673 14 1 0 0.000000 -2.518121 -0.156673 15 1 0 0.000000 -1.551360 1.339173 16 1 0 -1.343517 -0.775680 -1.339173 17 1 0 -2.180757 -1.259061 0.156673 18 1 0 1.343517 0.775680 1.339173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1758058 4.1758058 2.3837608 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 24 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. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.0027228874 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7458. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 24 15 15 24 NBsUse= 78 1.00D-06 NBFU= 24 15 15 24 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (A1U) (EU) (EU) (EU) (EU) (EG) (EG) (A1G) Virtual (A1G) (EG) (EG) (EU) (EU) (A2U) (A2U) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1G) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) The electronic state of the initial guess is 1-A1G. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -235.838653549 A.U. after 11 cycles Convg = 0.2025D-09 -V/T = 2.0074 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2G) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17442 -10.17435 -10.17435 -10.17417 -10.17417 Alpha occ. eigenvalues -- -10.17408 -0.80973 -0.72549 -0.72549 -0.59633 Alpha occ. eigenvalues -- -0.59633 -0.54002 -0.46266 -0.43277 -0.42530 Alpha occ. eigenvalues -- -0.42530 -0.36503 -0.36503 -0.35820 -0.33461 Alpha occ. eigenvalues -- -0.33461 -0.30873 -0.28796 -0.28796 Alpha virt. eigenvalues -- 0.13315 0.13421 0.13421 0.13820 0.13820 Alpha virt. eigenvalues -- 0.14827 0.17801 0.20797 0.23181 0.23181 Alpha virt. eigenvalues -- 0.23206 0.23206 0.24798 0.24798 0.24932 Alpha virt. eigenvalues -- 0.25051 0.25051 0.25292 0.31336 0.33368 Alpha virt. eigenvalues -- 0.33368 0.35147 0.35147 0.36515 0.39624 Alpha virt. eigenvalues -- 0.40556 0.40556 0.42363 0.49567 0.50738 Alpha virt. eigenvalues -- 0.50738 0.53315 0.53315 0.56275 0.72596 Alpha virt. eigenvalues -- 0.72596 0.86745 0.99792 1.08377 1.09350 Alpha virt. eigenvalues -- 1.09350 1.15481 1.15481 1.15743 1.15743 Alpha virt. eigenvalues -- 1.17913 1.22783 1.23393 1.23393 1.29237 Alpha virt. eigenvalues -- 1.29237 1.46033 1.59953 1.59953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249663 0.327046 -0.081752 -0.000848 -0.081752 0.327046 2 C 0.327046 5.249663 0.327046 -0.081752 -0.000848 -0.081752 3 C -0.081752 0.327046 5.249663 0.327046 -0.081752 -0.000848 4 C -0.000848 -0.081752 0.327046 5.249663 0.327046 -0.081752 5 C -0.081752 -0.000848 -0.081752 0.327046 5.249663 0.327046 6 C 0.327046 -0.081752 -0.000848 -0.081752 0.327046 5.249663 7 H 0.007278 -0.024214 0.343375 -0.024214 0.007278 -0.000934 8 H -0.038143 0.380790 -0.038143 -0.004946 -0.001671 -0.004946 9 H -0.024214 0.343375 -0.024214 0.007278 -0.000934 0.007278 10 H 0.380790 -0.038143 -0.004946 -0.001671 -0.004946 -0.038143 11 H 0.343375 -0.024214 0.007278 -0.000934 0.007278 -0.024214 12 H -0.001671 -0.004946 -0.038143 0.380790 -0.038143 -0.004946 13 H -0.000934 0.007278 -0.024214 0.343375 -0.024214 0.007278 14 H 0.007278 -0.000934 0.007278 -0.024214 0.343375 -0.024214 15 H -0.004946 -0.001671 -0.004946 -0.038143 0.380790 -0.038143 16 H -0.038143 -0.004946 -0.001671 -0.004946 -0.038143 0.380790 17 H -0.024214 0.007278 -0.000934 0.007278 -0.024214 0.343375 18 H -0.004946 -0.038143 0.380790 -0.038143 -0.004946 -0.001671 7 8 9 10 11 12 1 C 0.007278 -0.038143 -0.024214 0.380790 0.343375 -0.001671 2 C -0.024214 0.380790 0.343375 -0.038143 -0.024214 -0.004946 3 C 0.343375 -0.038143 -0.024214 -0.004946 0.007278 -0.038143 4 C -0.024214 -0.004946 0.007278 -0.001671 -0.000934 0.380790 5 C 0.007278 -0.001671 -0.000934 -0.004946 0.007278 -0.038143 6 C -0.000934 -0.004946 0.007278 -0.038143 -0.024214 -0.004946 7 H 0.557300 -0.003438 -0.000594 0.000058 -0.000083 -0.003438 8 H -0.003438 0.558217 -0.029920 0.004056 -0.003438 0.004238 9 H -0.000594 -0.029920 0.557300 -0.003438 -0.000594 0.000058 10 H 0.000058 0.004056 -0.003438 0.558217 -0.029920 0.000108 11 H -0.000083 -0.003438 -0.000594 -0.029920 0.557300 0.000041 12 H -0.003438 0.004238 0.000058 0.000108 0.000041 0.558217 13 H -0.000594 0.000058 -0.000083 0.000041 -0.000001 -0.029920 14 H -0.000083 0.000041 -0.000001 0.000058 -0.000083 -0.003438 15 H 0.000058 0.000108 0.000041 0.004238 0.000058 0.004056 16 H 0.000041 0.004238 0.000058 0.004056 -0.003438 0.004238 17 H -0.000001 0.000058 -0.000083 -0.003438 -0.000594 0.000058 18 H -0.029920 0.004056 -0.003438 0.004238 0.000058 0.004056 13 14 15 16 17 18 1 C -0.000934 0.007278 -0.004946 -0.038143 -0.024214 -0.004946 2 C 0.007278 -0.000934 -0.001671 -0.004946 0.007278 -0.038143 3 C -0.024214 0.007278 -0.004946 -0.001671 -0.000934 0.380790 4 C 0.343375 -0.024214 -0.038143 -0.004946 0.007278 -0.038143 5 C -0.024214 0.343375 0.380790 -0.038143 -0.024214 -0.004946 6 C 0.007278 -0.024214 -0.038143 0.380790 0.343375 -0.001671 7 H -0.000594 -0.000083 0.000058 0.000041 -0.000001 -0.029920 8 H 0.000058 0.000041 0.000108 0.004238 0.000058 0.004056 9 H -0.000083 -0.000001 0.000041 0.000058 -0.000083 -0.003438 10 H 0.000041 0.000058 0.004238 0.004056 -0.003438 0.004238 11 H -0.000001 -0.000083 0.000058 -0.003438 -0.000594 0.000058 12 H -0.029920 -0.003438 0.004056 0.004238 0.000058 0.004056 13 H 0.557300 -0.000594 -0.003438 0.000058 -0.000083 -0.003438 14 H -0.000594 0.557300 -0.029920 -0.003438 -0.000594 0.000058 15 H -0.003438 -0.029920 0.558217 0.004056 -0.003438 0.004238 16 H 0.000058 -0.003438 0.004056 0.558217 -0.029920 0.000108 17 H -0.000083 -0.000594 -0.003438 -0.029920 0.557300 0.000041 18 H -0.003438 0.000058 0.004238 0.000108 0.000041 0.558217 Mulliken atomic charges: 1 1 C -0.340913 2 C -0.340913 3 C -0.340913 4 C -0.340913 5 C -0.340913 6 C -0.340913 7 H 0.172126 8 H 0.168787 9 H 0.172126 10 H 0.168787 11 H 0.172126 12 H 0.168787 13 H 0.172126 14 H 0.172126 15 H 0.168787 16 H 0.168787 17 H 0.172126 18 H 0.168787 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.7279 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= -39.8462 YY= -39.8462 ZZ= -38.7418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3681 YY= -0.3681 ZZ= 0.7363 XY= 0.0000 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= -361.9980 YYYY= -361.9980 ZZZZ= -93.2082 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.2513 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.6660 XXZZ= -77.8527 YYZZ= -77.8527 XXYZ= -3.2513 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.520027228874D+02 E-N=-1.049390187128D+03 KE= 2.340983763728D+02 Symmetry AG KE= 7.765568139945D+01 Symmetry BG KE= 3.920856474173D+01 Symmetry AU KE= 4.178032407034D+01 Symmetry BU KE= 7.545380616124D+01 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7458. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564129 0.005683123 0.003421263 2 6 0.004999211 -0.002761163 -0.003421263 3 6 -0.002984873 0.005683123 -0.001764601 4 6 -0.000564129 -0.005683123 -0.003421263 5 6 -0.004999211 0.002761163 0.003421263 6 6 0.002984873 -0.005683123 0.001764601 7 1 0.000586605 -0.001116882 -0.002564098 8 1 0.000978356 -0.001894735 -0.000669548 9 1 0.000557584 0.002776620 -0.000381588 10 1 -0.001004678 0.001880911 0.000669548 11 1 0.002602517 -0.001116882 0.000381588 12 1 0.001004678 -0.001880911 -0.000669548 13 1 -0.002602517 0.001116882 -0.000381588 14 1 -0.000557584 -0.002776620 0.000381588 15 1 -0.000978356 0.001894735 0.000669548 16 1 0.000987886 -0.001880911 -0.000694084 17 1 -0.000586605 0.001116882 0.002564098 18 1 -0.000987886 0.001880911 0.000694084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683123 RMS 0.002527247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006289707 RMS 0.001710916 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00416 0.00416 0.00513 0.01805 0.01805 Eigenvalues --- 0.03588 0.03890 0.03890 0.04190 0.04722 Eigenvalues --- 0.04722 0.04793 0.05436 0.05436 0.05908 Eigenvalues --- 0.05915 0.07951 0.07951 0.08004 0.08004 Eigenvalues --- 0.08004 0.08005 0.08016 0.08016 0.11974 Eigenvalues --- 0.12006 0.12006 0.15996 0.15996 0.21910 Eigenvalues --- 0.25480 0.26010 0.26010 0.26816 0.26816 Eigenvalues --- 0.26816 0.33184 0.33184 0.33184 0.33184 Eigenvalues --- 0.33184 0.33184 0.33249 0.33249 0.33249 Eigenvalues --- 0.33249 0.33249 0.332491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28040114D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01034106 RMS(Int)= 0.00004904 Iteration 2 RMS(Cart)= 0.00006543 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94802 -0.00629 0.00000 -0.02334 -0.02334 2.92467 R2 2.94802 -0.00629 0.00000 -0.02334 -0.02334 2.92467 R3 2.08729 -0.00223 0.00000 -0.00669 -0.00669 2.08060 R4 2.08616 -0.00263 0.00000 -0.00788 -0.00788 2.07828 R5 2.94802 -0.00629 0.00000 -0.02334 -0.02334 2.92467 R6 2.08729 -0.00223 0.00000 -0.00669 -0.00669 2.08060 R7 2.08616 -0.00263 0.00000 -0.00788 -0.00788 2.07828 R8 2.94802 -0.00629 0.00000 -0.02334 -0.02334 2.92467 R9 2.08616 -0.00263 0.00000 -0.00788 -0.00788 2.07828 R10 2.08729 -0.00223 0.00000 -0.00669 -0.00669 2.08060 R11 2.94802 -0.00629 0.00000 -0.02334 -0.02334 2.92467 R12 2.08729 -0.00223 0.00000 -0.00669 -0.00669 2.08060 R13 2.08616 -0.00263 0.00000 -0.00788 -0.00788 2.07828 R14 2.94802 -0.00629 0.00000 -0.02334 -0.02334 2.92467 R15 2.08616 -0.00263 0.00000 -0.00788 -0.00788 2.07828 R16 2.08729 -0.00223 0.00000 -0.00669 -0.00669 2.08060 R17 2.08729 -0.00223 0.00000 -0.00669 -0.00669 2.08060 R18 2.08616 -0.00263 0.00000 -0.00788 -0.00788 2.07828 A1 1.94129 0.00018 0.00000 0.00263 0.00262 1.94391 A2 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A3 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A4 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A5 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A6 1.87628 -0.00032 0.00000 -0.00683 -0.00681 1.86947 A7 1.94129 0.00018 0.00000 0.00263 0.00262 1.94391 A8 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A9 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A10 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A11 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A12 1.87628 -0.00032 0.00000 -0.00683 -0.00681 1.86947 A13 1.94129 0.00018 0.00000 0.00263 0.00262 1.94391 A14 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A15 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A16 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A17 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A18 1.87628 -0.00032 0.00000 -0.00683 -0.00681 1.86947 A19 1.94129 0.00018 0.00000 0.00263 0.00262 1.94391 A20 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A21 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A22 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A23 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A24 1.87628 -0.00032 0.00000 -0.00683 -0.00681 1.86947 A25 1.94129 0.00018 0.00000 0.00263 0.00262 1.94391 A26 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A27 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A28 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A29 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A30 1.87628 -0.00032 0.00000 -0.00683 -0.00681 1.86947 A31 1.94129 0.00018 0.00000 0.00263 0.00262 1.94391 A32 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A33 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A34 1.90780 -0.00017 0.00000 -0.00430 -0.00430 1.90349 A35 1.91474 0.00023 0.00000 0.00620 0.00615 1.92090 A36 1.87628 -0.00032 0.00000 -0.00683 -0.00681 1.86947 D1 -0.96723 0.00049 0.00000 0.00732 0.00733 -0.95990 D2 1.14103 0.00028 0.00000 0.00078 0.00079 1.14182 D3 -3.08885 -0.00007 0.00000 -0.00641 -0.00642 -3.09527 D4 1.14103 0.00028 0.00000 0.00078 0.00079 1.14182 D5 -3.03389 0.00008 0.00000 -0.00575 -0.00574 -3.03964 D6 -0.98059 -0.00027 0.00000 -0.01295 -0.01296 -0.99354 D7 -3.08885 -0.00007 0.00000 -0.00641 -0.00642 -3.09527 D8 -0.98059 -0.00027 0.00000 -0.01295 -0.01296 -0.99354 D9 1.07272 -0.00062 0.00000 -0.02014 -0.02017 1.05255 D10 0.96723 -0.00049 0.00000 -0.00732 -0.00733 0.95990 D11 -1.14103 -0.00028 0.00000 -0.00078 -0.00079 -1.14182 D12 3.08885 0.00007 0.00000 0.00641 0.00642 3.09527 D13 -1.14103 -0.00028 0.00000 -0.00078 -0.00079 -1.14182 D14 3.03389 -0.00008 0.00000 0.00575 0.00574 3.03964 D15 0.98059 0.00027 0.00000 0.01295 0.01296 0.99354 D16 3.08885 0.00007 0.00000 0.00641 0.00642 3.09527 D17 0.98059 0.00027 0.00000 0.01295 0.01296 0.99354 D18 -1.07272 0.00062 0.00000 0.02014 0.02017 -1.05255 D19 0.96723 -0.00049 0.00000 -0.00732 -0.00733 0.95990 D20 3.08885 0.00007 0.00000 0.00641 0.00642 3.09527 D21 -1.14103 -0.00028 0.00000 -0.00078 -0.00079 -1.14182 D22 -1.14103 -0.00028 0.00000 -0.00078 -0.00079 -1.14182 D23 0.98059 0.00027 0.00000 0.01295 0.01296 0.99354 D24 3.03389 -0.00008 0.00000 0.00575 0.00574 3.03964 D25 3.08885 0.00007 0.00000 0.00641 0.00642 3.09527 D26 -1.07272 0.00062 0.00000 0.02014 0.02017 -1.05255 D27 0.98059 0.00027 0.00000 0.01295 0.01296 0.99354 D28 -0.96723 0.00049 0.00000 0.00732 0.00733 -0.95990 D29 1.14103 0.00028 0.00000 0.00078 0.00079 1.14182 D30 -3.08885 -0.00007 0.00000 -0.00641 -0.00642 -3.09527 D31 -3.08885 -0.00007 0.00000 -0.00641 -0.00642 -3.09527 D32 -0.98059 -0.00027 0.00000 -0.01295 -0.01296 -0.99354 D33 1.07272 -0.00062 0.00000 -0.02014 -0.02017 1.05255 D34 1.14103 0.00028 0.00000 0.00078 0.00079 1.14182 D35 -3.03389 0.00008 0.00000 -0.00575 -0.00574 -3.03964 D36 -0.98059 -0.00027 0.00000 -0.01295 -0.01296 -0.99354 D37 0.96723 -0.00049 0.00000 -0.00732 -0.00733 0.95990 D38 3.08885 0.00007 0.00000 0.00641 0.00642 3.09527 D39 -1.14103 -0.00028 0.00000 -0.00078 -0.00079 -1.14182 D40 -1.14103 -0.00028 0.00000 -0.00078 -0.00079 -1.14182 D41 0.98059 0.00027 0.00000 0.01295 0.01296 0.99354 D42 3.03389 -0.00008 0.00000 0.00575 0.00574 3.03964 D43 3.08885 0.00007 0.00000 0.00641 0.00642 3.09527 D44 -1.07272 0.00062 0.00000 0.02014 0.02017 -1.05255 D45 0.98059 0.00027 0.00000 0.01295 0.01296 0.99354 D46 -0.96723 0.00049 0.00000 0.00732 0.00733 -0.95990 D47 1.14103 0.00028 0.00000 0.00078 0.00079 1.14182 D48 -3.08885 -0.00007 0.00000 -0.00641 -0.00642 -3.09527 D49 -3.08885 -0.00007 0.00000 -0.00641 -0.00642 -3.09527 D50 -0.98059 -0.00027 0.00000 -0.01295 -0.01296 -0.99354 D51 1.07272 -0.00062 0.00000 -0.02014 -0.02017 1.05255 D52 1.14103 0.00028 0.00000 0.00078 0.00079 1.14182 D53 -3.03389 0.00008 0.00000 -0.00575 -0.00574 -3.03964 D54 -0.98059 -0.00027 0.00000 -0.01295 -0.01296 -0.99354 Item Value Threshold Converged? Maximum Force 0.006290 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.024545 0.001800 NO RMS Displacement 0.010392 0.001200 NO Predicted change in Energy=-6.476351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006995 0.006145 0.006179 2 6 0 0.009030 0.002271 1.553844 3 6 0 1.450948 0.006145 2.116110 4 6 0 2.272540 1.191105 1.553844 5 6 0 2.270505 1.194980 0.006179 6 6 0 0.828587 1.191105 -0.556086 7 1 0 1.427314 0.051143 3.214711 8 1 0 -0.520690 0.896804 1.916364 9 1 0 -0.540015 -0.873443 1.929589 10 1 0 0.442823 -0.937701 -0.356340 11 1 0 -1.025623 0.051143 -0.369565 12 1 0 1.836712 2.134951 1.916364 13 1 0 3.305158 1.146108 1.929589 14 1 0 2.819550 2.070693 -0.369565 15 1 0 2.800225 0.300446 -0.356340 16 1 0 0.332863 2.134951 -0.281088 17 1 0 0.852220 1.146108 -1.654688 18 1 0 1.946672 -0.937701 1.841111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547671 0.000000 3 C 2.556718 1.547671 0.000000 4 C 2.988661 2.556718 1.547671 0.000000 5 C 2.556718 2.988661 2.556718 1.547671 0.000000 6 C 1.547671 2.556718 2.988661 2.556718 1.547671 7 H 3.509132 2.184582 1.099777 2.184582 3.509132 8 H 2.172678 1.101005 2.172678 2.831990 3.395362 9 H 2.184582 1.099777 2.184582 3.509132 3.984583 10 H 1.101005 2.172678 2.831990 3.395362 2.831990 11 H 1.099777 2.184582 3.509132 3.984583 3.509132 12 H 3.395362 2.831990 2.172678 1.101005 2.172678 13 H 3.984583 3.509132 2.184582 1.099777 2.184582 14 H 3.509132 3.984583 3.509132 2.184582 1.099777 15 H 2.831990 3.395362 2.831990 2.172678 1.101005 16 H 2.172678 2.831990 3.395362 2.831990 2.172678 17 H 2.184582 3.509132 3.984583 3.509132 2.184582 18 H 2.831990 2.172678 1.101005 2.172678 2.831990 6 7 8 9 10 6 C 0.000000 7 H 3.984583 0.000000 8 H 2.831990 2.489090 0.000000 9 H 3.509132 2.525230 1.770402 0.000000 10 H 2.172678 3.833985 3.075540 2.489090 0.000000 11 H 2.184582 4.343264 2.489090 2.525230 1.770402 12 H 2.831990 2.489090 2.662772 3.833985 4.068083 13 H 3.509132 2.525230 3.833985 4.343264 4.214344 14 H 2.184582 4.343264 4.214344 5.024015 3.833985 15 H 2.172678 3.833985 4.068083 4.214344 2.662772 16 H 1.101005 4.214344 2.662772 3.833985 3.075540 17 H 1.099777 5.024015 3.833985 4.343264 2.489090 18 H 3.395362 1.770402 3.075540 2.489090 2.662772 11 12 13 14 15 11 H 0.000000 12 H 4.214344 0.000000 13 H 5.024015 1.770402 0.000000 14 H 4.343264 2.489090 2.525230 0.000000 15 H 3.833985 3.075540 2.489090 1.770402 0.000000 16 H 2.489090 2.662772 3.833985 2.489090 3.075540 17 H 2.525230 3.833985 4.343264 2.525230 2.489090 18 H 3.833985 3.075540 2.489090 3.833985 2.662772 16 17 18 16 H 0.000000 17 H 1.770402 0.000000 18 H 4.068083 4.214344 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278359 0.738061 0.232567 2 6 0 0.000000 1.476122 -0.232567 3 6 0 1.278359 0.738061 0.232567 4 6 0 1.278359 -0.738061 -0.232567 5 6 0 0.000000 -1.476122 0.232567 6 6 0 -1.278359 -0.738061 -0.232567 7 1 0 2.171632 1.253792 -0.148999 8 1 0 0.000000 1.537352 -1.331869 9 1 0 0.000000 2.507585 0.148999 10 1 0 -1.331386 0.768676 1.331869 11 1 0 -2.171632 1.253792 -0.148999 12 1 0 1.331386 -0.768676 -1.331869 13 1 0 2.171632 -1.253792 0.148999 14 1 0 0.000000 -2.507585 -0.148999 15 1 0 0.000000 -1.537352 1.331869 16 1 0 -1.331386 -0.768676 -1.331869 17 1 0 -2.171632 -1.253792 0.148999 18 1 0 1.331386 0.768676 1.331869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2342808 4.2342808 2.4157909 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 24 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. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.6621402203 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7482. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 24 15 15 24 NBsUse= 78 1.00D-06 NBFU= 24 15 15 24 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2G) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -235.839310494 A.U. after 10 cycles Convg = 0.3066D-09 -V/T = 2.0067 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7482. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062230 0.000967180 0.000569126 2 6 0.000831618 -0.000497716 -0.000569126 3 6 -0.000507979 0.000967180 -0.000264073 4 6 -0.000062230 -0.000967180 -0.000569126 5 6 -0.000831618 0.000497716 0.000569126 6 6 0.000507979 -0.000967180 0.000264073 7 1 0.000209023 -0.000397974 -0.000013641 8 1 -0.000531296 0.000193976 0.000363598 9 1 -0.000277487 0.000298661 0.000189901 10 1 -0.000141849 -0.000547523 -0.000363598 11 1 0.000088397 -0.000397974 -0.000189901 12 1 0.000141849 0.000547523 0.000363598 13 1 -0.000088397 0.000397974 0.000189901 14 1 0.000277487 -0.000298661 -0.000189901 15 1 0.000531296 -0.000193976 -0.000363598 16 1 -0.000287568 0.000547523 -0.000263873 17 1 -0.000209023 0.000397974 0.000013641 18 1 0.000287568 -0.000547523 0.000263873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967180 RMS 0.000461589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000532938 RMS 0.000165825 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 1.02D-01 DXMaxT set to 3.06D-01 Eigenvalues --- 0.00414 0.00414 0.00512 0.01788 0.01788 Eigenvalues --- 0.03553 0.03824 0.03824 0.03904 0.04732 Eigenvalues --- 0.04732 0.04782 0.05439 0.05439 0.05898 Eigenvalues --- 0.05949 0.07948 0.07948 0.08044 0.08044 Eigenvalues --- 0.08044 0.08048 0.08086 0.08086 0.12006 Eigenvalues --- 0.12037 0.12037 0.16041 0.16041 0.21898 Eigenvalues --- 0.25482 0.25997 0.25997 0.26686 0.26816 Eigenvalues --- 0.26816 0.32991 0.33184 0.33184 0.33184 Eigenvalues --- 0.33184 0.33184 0.33249 0.33249 0.33249 Eigenvalues --- 0.33249 0.33249 0.350911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.94897994D-05. Quartic linear search produced a step of 0.01775. Iteration 1 RMS(Cart)= 0.00150476 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92467 -0.00002 -0.00041 -0.00018 -0.00059 2.92408 R2 2.92467 -0.00002 -0.00041 -0.00018 -0.00059 2.92408 R3 2.08060 0.00053 -0.00012 0.00161 0.00149 2.08209 R4 2.07828 -0.00003 -0.00014 -0.00014 -0.00028 2.07800 R5 2.92467 -0.00002 -0.00041 -0.00018 -0.00059 2.92408 R6 2.08060 0.00053 -0.00012 0.00161 0.00149 2.08209 R7 2.07828 -0.00003 -0.00014 -0.00014 -0.00028 2.07800 R8 2.92467 -0.00002 -0.00041 -0.00018 -0.00059 2.92408 R9 2.07828 -0.00003 -0.00014 -0.00014 -0.00028 2.07800 R10 2.08060 0.00053 -0.00012 0.00161 0.00149 2.08209 R11 2.92467 -0.00002 -0.00041 -0.00018 -0.00059 2.92408 R12 2.08060 0.00053 -0.00012 0.00161 0.00149 2.08209 R13 2.07828 -0.00003 -0.00014 -0.00014 -0.00028 2.07800 R14 2.92467 -0.00002 -0.00041 -0.00018 -0.00059 2.92408 R15 2.07828 -0.00003 -0.00014 -0.00014 -0.00028 2.07800 R16 2.08060 0.00053 -0.00012 0.00161 0.00149 2.08209 R17 2.08060 0.00053 -0.00012 0.00161 0.00149 2.08209 R18 2.07828 -0.00003 -0.00014 -0.00014 -0.00028 2.07800 A1 1.94391 -0.00001 0.00005 0.00021 0.00026 1.94417 A2 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A3 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A4 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A5 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A6 1.86947 -0.00023 -0.00012 -0.00453 -0.00465 1.86482 A7 1.94391 -0.00001 0.00005 0.00021 0.00026 1.94417 A8 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A9 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A10 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A11 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A12 1.86947 -0.00023 -0.00012 -0.00453 -0.00465 1.86482 A13 1.94391 -0.00001 0.00005 0.00021 0.00026 1.94417 A14 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A15 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A16 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A17 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A18 1.86947 -0.00023 -0.00012 -0.00453 -0.00465 1.86482 A19 1.94391 -0.00001 0.00005 0.00021 0.00026 1.94417 A20 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A21 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A22 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A23 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A24 1.86947 -0.00023 -0.00012 -0.00453 -0.00465 1.86482 A25 1.94391 -0.00001 0.00005 0.00021 0.00026 1.94417 A26 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A27 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A28 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A29 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A30 1.86947 -0.00023 -0.00012 -0.00453 -0.00465 1.86482 A31 1.94391 -0.00001 0.00005 0.00021 0.00026 1.94417 A32 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A33 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A34 1.90349 0.00006 -0.00008 0.00079 0.00071 1.90421 A35 1.92090 0.00005 0.00011 0.00128 0.00138 1.92228 A36 1.86947 -0.00023 -0.00012 -0.00453 -0.00465 1.86482 D1 -0.95990 -0.00002 0.00013 0.00060 0.00073 -0.95917 D2 1.14182 0.00010 0.00001 0.00223 0.00225 1.14407 D3 -3.09527 -0.00012 -0.00011 -0.00205 -0.00217 -3.09744 D4 1.14182 0.00010 0.00001 0.00223 0.00225 1.14407 D5 -3.03964 0.00021 -0.00010 0.00387 0.00376 -3.03587 D6 -0.99354 0.00000 -0.00023 -0.00042 -0.00065 -0.99419 D7 -3.09527 -0.00012 -0.00011 -0.00205 -0.00217 -3.09744 D8 -0.99354 0.00000 -0.00023 -0.00042 -0.00065 -0.99419 D9 1.05255 -0.00022 -0.00036 -0.00470 -0.00506 1.04749 D10 0.95990 0.00002 -0.00013 -0.00060 -0.00073 0.95917 D11 -1.14182 -0.00010 -0.00001 -0.00223 -0.00225 -1.14407 D12 3.09527 0.00012 0.00011 0.00205 0.00217 3.09744 D13 -1.14182 -0.00010 -0.00001 -0.00223 -0.00225 -1.14407 D14 3.03964 -0.00021 0.00010 -0.00387 -0.00376 3.03587 D15 0.99354 0.00000 0.00023 0.00042 0.00065 0.99419 D16 3.09527 0.00012 0.00011 0.00205 0.00217 3.09744 D17 0.99354 0.00000 0.00023 0.00042 0.00065 0.99419 D18 -1.05255 0.00022 0.00036 0.00470 0.00506 -1.04749 D19 0.95990 0.00002 -0.00013 -0.00060 -0.00073 0.95917 D20 3.09527 0.00012 0.00011 0.00205 0.00217 3.09744 D21 -1.14182 -0.00010 -0.00001 -0.00223 -0.00225 -1.14407 D22 -1.14182 -0.00010 -0.00001 -0.00223 -0.00225 -1.14407 D23 0.99354 0.00000 0.00023 0.00042 0.00065 0.99419 D24 3.03964 -0.00021 0.00010 -0.00387 -0.00376 3.03587 D25 3.09527 0.00012 0.00011 0.00205 0.00217 3.09744 D26 -1.05255 0.00022 0.00036 0.00470 0.00506 -1.04749 D27 0.99354 0.00000 0.00023 0.00042 0.00065 0.99419 D28 -0.95990 -0.00002 0.00013 0.00060 0.00073 -0.95917 D29 1.14182 0.00010 0.00001 0.00223 0.00225 1.14407 D30 -3.09527 -0.00012 -0.00011 -0.00205 -0.00217 -3.09744 D31 -3.09527 -0.00012 -0.00011 -0.00205 -0.00217 -3.09744 D32 -0.99354 0.00000 -0.00023 -0.00042 -0.00065 -0.99419 D33 1.05255 -0.00022 -0.00036 -0.00470 -0.00506 1.04749 D34 1.14182 0.00010 0.00001 0.00223 0.00225 1.14407 D35 -3.03964 0.00021 -0.00010 0.00387 0.00376 -3.03587 D36 -0.99354 0.00000 -0.00023 -0.00042 -0.00065 -0.99419 D37 0.95990 0.00002 -0.00013 -0.00060 -0.00073 0.95917 D38 3.09527 0.00012 0.00011 0.00205 0.00217 3.09744 D39 -1.14182 -0.00010 -0.00001 -0.00223 -0.00225 -1.14407 D40 -1.14182 -0.00010 -0.00001 -0.00223 -0.00225 -1.14407 D41 0.99354 0.00000 0.00023 0.00042 0.00065 0.99419 D42 3.03964 -0.00021 0.00010 -0.00387 -0.00376 3.03587 D43 3.09527 0.00012 0.00011 0.00205 0.00217 3.09744 D44 -1.05255 0.00022 0.00036 0.00470 0.00506 -1.04749 D45 0.99354 0.00000 0.00023 0.00042 0.00065 0.99419 D46 -0.95990 -0.00002 0.00013 0.00060 0.00073 -0.95917 D47 1.14182 0.00010 0.00001 0.00223 0.00225 1.14407 D48 -3.09527 -0.00012 -0.00011 -0.00205 -0.00217 -3.09744 D49 -3.09527 -0.00012 -0.00011 -0.00205 -0.00217 -3.09744 D50 -0.99354 0.00000 -0.00023 -0.00042 -0.00065 -0.99419 D51 1.05255 -0.00022 -0.00036 -0.00470 -0.00506 1.04749 D52 1.14182 0.00010 0.00001 0.00223 0.00225 1.14407 D53 -3.03964 0.00021 -0.00010 0.00387 0.00376 -3.03587 D54 -0.99354 0.00000 -0.00023 -0.00042 -0.00065 -0.99419 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.004315 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-1.502581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007023 0.006405 0.006337 2 6 0 0.009260 0.002147 1.553687 3 6 0 1.450811 0.006405 2.116026 4 6 0 2.272512 1.190845 1.553687 5 6 0 2.270275 1.195104 0.006337 6 6 0 0.828723 1.190845 -0.556002 7 1 0 1.428514 0.048860 3.214610 8 1 0 -0.522346 0.896007 1.917497 9 1 0 -0.541595 -0.871712 1.930670 10 1 0 0.441227 -0.938612 -0.357473 11 1 0 -1.025095 0.048860 -0.370646 12 1 0 1.838307 2.135862 1.917497 13 1 0 3.304630 1.148391 1.930670 14 1 0 2.821130 2.068962 -0.370646 15 1 0 2.801881 0.301243 -0.357473 16 1 0 0.332384 2.135862 -0.282985 17 1 0 0.851021 1.148391 -1.654586 18 1 0 1.947150 -0.938612 1.843009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547358 0.000000 3 C 2.556426 1.547358 0.000000 4 C 2.988249 2.556426 1.547358 0.000000 5 C 2.556426 2.988249 2.556426 1.547358 0.000000 6 C 1.547358 2.556426 2.988249 2.556426 1.547358 7 H 3.509338 2.185207 1.099630 2.185207 3.509338 8 H 2.173512 1.101793 2.173512 2.833816 3.397164 9 H 2.185207 1.099630 2.185207 3.509338 3.985147 10 H 1.101793 2.173512 2.833816 3.397164 2.833816 11 H 1.099630 2.185207 3.509338 3.985147 3.509338 12 H 3.397164 2.833816 2.173512 1.101793 2.173512 13 H 3.985147 3.509338 2.185207 1.099630 2.185207 14 H 3.509338 3.985147 3.509338 2.185207 1.099630 15 H 2.833816 3.397164 2.833816 2.173512 1.101793 16 H 2.173512 2.833816 3.397164 2.833816 2.173512 17 H 2.185207 3.509338 3.985147 3.509338 2.185207 18 H 2.833816 2.173512 1.101793 2.173512 2.833816 6 7 8 9 10 6 C 0.000000 7 H 3.985147 0.000000 8 H 2.833816 2.491188 0.000000 9 H 3.509338 2.525328 1.767873 0.000000 10 H 2.173512 3.835311 3.077302 2.491188 0.000000 11 H 2.185207 4.344452 2.491188 2.525328 1.767873 12 H 2.833816 2.491188 2.666444 3.835311 4.071819 13 H 3.509338 2.525328 3.835311 4.344452 4.217849 14 H 2.185207 4.344452 4.217849 5.025091 3.835311 15 H 2.173512 3.835311 4.071819 4.217849 2.666444 16 H 1.101793 4.217849 2.666444 3.835311 3.077302 17 H 1.099630 5.025091 3.835311 4.344452 2.491188 18 H 3.397164 1.767873 3.077302 2.491188 2.666444 11 12 13 14 15 11 H 0.000000 12 H 4.217849 0.000000 13 H 5.025091 1.767873 0.000000 14 H 4.344452 2.491188 2.525328 0.000000 15 H 3.835311 3.077302 2.491188 1.767873 0.000000 16 H 2.491188 2.666444 3.835311 2.491188 3.077302 17 H 2.525328 3.835311 4.344452 2.525328 2.491188 18 H 3.835311 3.077302 2.491188 3.835311 2.666444 16 17 18 16 H 0.000000 17 H 1.767873 0.000000 18 H 4.071819 4.217849 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278213 0.737977 0.232313 2 6 0 0.000000 1.475953 -0.232313 3 6 0 1.278213 0.737977 0.232313 4 6 0 1.278213 -0.737977 -0.232313 5 6 0 0.000000 -1.475953 0.232313 6 6 0 -1.278213 -0.737977 -0.232313 7 1 0 2.172226 1.254135 -0.146511 8 1 0 0.000000 1.539472 -1.332274 9 1 0 0.000000 2.508270 0.146511 10 1 0 -1.333222 0.769736 1.332274 11 1 0 -2.172226 1.254135 -0.146511 12 1 0 1.333222 -0.769736 -1.332274 13 1 0 2.172226 -1.254135 0.146511 14 1 0 0.000000 -2.508270 -0.146511 15 1 0 0.000000 -1.539472 1.332274 16 1 0 -1.333222 -0.769736 -1.332274 17 1 0 -2.172226 -1.254135 0.146511 18 1 0 1.333222 0.769736 1.332274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2340758 4.2340758 2.4155090 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 24 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. 78 basis functions, 198 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.6464124316 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7482. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T NBF= 24 15 15 24 NBsUse= 78 1.00D-06 NBFU= 24 15 15 24 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2G) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -235.839327280 A.U. after 7 cycles Convg = 0.4718D-09 -V/T = 2.0067 S**2 = 0.0000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 9795 LenC2= 1486 LenP2D= 7482. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112768 0.000166317 0.000137513 2 6 0.000200937 -0.000001554 -0.000137513 3 6 -0.000087353 0.000166317 -0.000154907 4 6 -0.000112768 -0.000166317 -0.000137513 5 6 -0.000200937 0.000001554 0.000137513 6 6 0.000087353 -0.000166317 0.000154907 7 1 0.000021249 -0.000040457 0.000108215 8 1 -0.000082964 0.000070720 0.000056777 9 1 -0.000086196 -0.000053754 0.000058989 10 1 0.000011136 -0.000108445 -0.000056777 11 1 -0.000093179 -0.000040457 -0.000058989 12 1 -0.000011136 0.000108445 0.000056777 13 1 0.000093179 0.000040457 0.000058989 14 1 0.000086196 0.000053754 -0.000058989 15 1 0.000082964 -0.000070720 -0.000056777 16 1 -0.000056957 0.000108445 -0.000010177 17 1 -0.000021249 0.000040457 -0.000108215 18 1 0.000056957 -0.000108445 0.000010177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200937 RMS 0.000098992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116151 RMS 0.000039991 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.12D+00 RLast= 2.32D-02 DXMaxT set to 3.06D-01 Eigenvalues --- 0.00413 0.00413 0.00511 0.01783 0.01783 Eigenvalues --- 0.03541 0.03769 0.03810 0.03810 0.04726 Eigenvalues --- 0.04726 0.04774 0.05433 0.05433 0.05592 Eigenvalues --- 0.05961 0.07954 0.07954 0.08056 0.08056 Eigenvalues --- 0.08056 0.08061 0.08100 0.08100 0.12016 Eigenvalues --- 0.12047 0.12047 0.16046 0.16046 0.21887 Eigenvalues --- 0.25483 0.25994 0.25994 0.26242 0.26816 Eigenvalues --- 0.26816 0.33184 0.33184 0.33184 0.33184 Eigenvalues --- 0.33184 0.33249 0.33249 0.33249 0.33249 Eigenvalues --- 0.33249 0.33601 0.339181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.36827966D-07. Quartic linear search produced a step of 0.13769. Iteration 1 RMS(Cart)= 0.00031450 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92408 -0.00004 -0.00008 -0.00017 -0.00025 2.92383 R2 2.92408 -0.00004 -0.00008 -0.00017 -0.00025 2.92383 R3 2.08209 0.00012 0.00021 0.00019 0.00040 2.08249 R4 2.07800 0.00011 -0.00004 0.00037 0.00033 2.07833 R5 2.92408 -0.00004 -0.00008 -0.00017 -0.00025 2.92383 R6 2.08209 0.00012 0.00021 0.00019 0.00040 2.08249 R7 2.07800 0.00011 -0.00004 0.00037 0.00033 2.07833 R8 2.92408 -0.00004 -0.00008 -0.00017 -0.00025 2.92383 R9 2.07800 0.00011 -0.00004 0.00037 0.00033 2.07833 R10 2.08209 0.00012 0.00021 0.00019 0.00040 2.08249 R11 2.92408 -0.00004 -0.00008 -0.00017 -0.00025 2.92383 R12 2.08209 0.00012 0.00021 0.00019 0.00040 2.08249 R13 2.07800 0.00011 -0.00004 0.00037 0.00033 2.07833 R14 2.92408 -0.00004 -0.00008 -0.00017 -0.00025 2.92383 R15 2.07800 0.00011 -0.00004 0.00037 0.00033 2.07833 R16 2.08209 0.00012 0.00021 0.00019 0.00040 2.08249 R17 2.08209 0.00012 0.00021 0.00019 0.00040 2.08249 R18 2.07800 0.00011 -0.00004 0.00037 0.00033 2.07833 A1 1.94417 0.00000 0.00004 -0.00012 -0.00008 1.94408 A2 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A3 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A4 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A5 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A6 1.86482 -0.00002 -0.00064 0.00004 -0.00060 1.86422 A7 1.94417 0.00000 0.00004 -0.00012 -0.00008 1.94408 A8 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A9 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A10 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A11 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A12 1.86482 -0.00002 -0.00064 0.00004 -0.00060 1.86422 A13 1.94417 0.00000 0.00004 -0.00012 -0.00008 1.94408 A14 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A15 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A16 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A17 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A18 1.86482 -0.00002 -0.00064 0.00004 -0.00060 1.86422 A19 1.94417 0.00000 0.00004 -0.00012 -0.00008 1.94408 A20 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A21 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A22 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A23 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A24 1.86482 -0.00002 -0.00064 0.00004 -0.00060 1.86422 A25 1.94417 0.00000 0.00004 -0.00012 -0.00008 1.94408 A26 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A27 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A28 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A29 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A30 1.86482 -0.00002 -0.00064 0.00004 -0.00060 1.86422 A31 1.94417 0.00000 0.00004 -0.00012 -0.00008 1.94408 A32 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A33 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A34 1.90421 0.00001 0.00010 0.00000 0.00010 1.90431 A35 1.92228 0.00001 0.00019 0.00004 0.00023 1.92251 A36 1.86482 -0.00002 -0.00064 0.00004 -0.00060 1.86422 D1 -0.95917 -0.00001 0.00010 -0.00034 -0.00024 -0.95941 D2 1.14407 0.00001 0.00031 -0.00041 -0.00010 1.14397 D3 -3.09744 -0.00002 -0.00030 -0.00033 -0.00063 -3.09807 D4 1.14407 0.00001 0.00031 -0.00041 -0.00010 1.14397 D5 -3.03587 0.00002 0.00052 -0.00048 0.00004 -3.03583 D6 -0.99419 0.00000 -0.00009 -0.00040 -0.00049 -0.99468 D7 -3.09744 -0.00002 -0.00030 -0.00033 -0.00063 -3.09807 D8 -0.99419 0.00000 -0.00009 -0.00040 -0.00049 -0.99468 D9 1.04749 -0.00002 -0.00070 -0.00032 -0.00102 1.04646 D10 0.95917 0.00001 -0.00010 0.00034 0.00024 0.95941 D11 -1.14407 -0.00001 -0.00031 0.00041 0.00010 -1.14397 D12 3.09744 0.00002 0.00030 0.00033 0.00063 3.09807 D13 -1.14407 -0.00001 -0.00031 0.00041 0.00010 -1.14397 D14 3.03587 -0.00002 -0.00052 0.00048 -0.00004 3.03583 D15 0.99419 0.00000 0.00009 0.00040 0.00049 0.99468 D16 3.09744 0.00002 0.00030 0.00033 0.00063 3.09807 D17 0.99419 0.00000 0.00009 0.00040 0.00049 0.99468 D18 -1.04749 0.00002 0.00070 0.00032 0.00102 -1.04646 D19 0.95917 0.00001 -0.00010 0.00034 0.00024 0.95941 D20 3.09744 0.00002 0.00030 0.00033 0.00063 3.09807 D21 -1.14407 -0.00001 -0.00031 0.00041 0.00010 -1.14397 D22 -1.14407 -0.00001 -0.00031 0.00041 0.00010 -1.14397 D23 0.99419 0.00000 0.00009 0.00040 0.00049 0.99468 D24 3.03587 -0.00002 -0.00052 0.00048 -0.00004 3.03583 D25 3.09744 0.00002 0.00030 0.00033 0.00063 3.09807 D26 -1.04749 0.00002 0.00070 0.00032 0.00102 -1.04646 D27 0.99419 0.00000 0.00009 0.00040 0.00049 0.99468 D28 -0.95917 -0.00001 0.00010 -0.00034 -0.00024 -0.95941 D29 1.14407 0.00001 0.00031 -0.00041 -0.00010 1.14397 D30 -3.09744 -0.00002 -0.00030 -0.00033 -0.00063 -3.09807 D31 -3.09744 -0.00002 -0.00030 -0.00033 -0.00063 -3.09807 D32 -0.99419 0.00000 -0.00009 -0.00040 -0.00049 -0.99468 D33 1.04749 -0.00002 -0.00070 -0.00032 -0.00102 1.04646 D34 1.14407 0.00001 0.00031 -0.00041 -0.00010 1.14397 D35 -3.03587 0.00002 0.00052 -0.00048 0.00004 -3.03583 D36 -0.99419 0.00000 -0.00009 -0.00040 -0.00049 -0.99468 D37 0.95917 0.00001 -0.00010 0.00034 0.00024 0.95941 D38 3.09744 0.00002 0.00030 0.00033 0.00063 3.09807 D39 -1.14407 -0.00001 -0.00031 0.00041 0.00010 -1.14397 D40 -1.14407 -0.00001 -0.00031 0.00041 0.00010 -1.14397 D41 0.99419 0.00000 0.00009 0.00040 0.00049 0.99468 D42 3.03587 -0.00002 -0.00052 0.00048 -0.00004 3.03583 D43 3.09744 0.00002 0.00030 0.00033 0.00063 3.09807 D44 -1.04749 0.00002 0.00070 0.00032 0.00102 -1.04646 D45 0.99419 0.00000 0.00009 0.00040 0.00049 0.99468 D46 -0.95917 -0.00001 0.00010 -0.00034 -0.00024 -0.95941 D47 1.14407 0.00001 0.00031 -0.00041 -0.00010 1.14397 D48 -3.09744 -0.00002 -0.00030 -0.00033 -0.00063 -3.09807 D49 -3.09744 -0.00002 -0.00030 -0.00033 -0.00063 -3.09807 D50 -0.99419 0.00000 -0.00009 -0.00040 -0.00049 -0.99468 D51 1.04749 -0.00002 -0.00070 -0.00032 -0.00102 1.04646 D52 1.14407 0.00001 0.00031 -0.00041 -0.00010 1.14397 D53 -3.03587 0.00002 0.00052 -0.00048 0.00004 -3.03583 D54 -0.99419 0.00000 -0.00009 -0.00040 -0.00049 -0.99468 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-4.678639D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5474 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1018 -DE/DX = 0.0001 ! ! R4 R(1,11) 1.0996 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5474 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1018 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.0996 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5474 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0996 -DE/DX = 0.0001 ! ! R10 R(3,18) 1.1018 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5474 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1018 -DE/DX = 0.0001 ! ! R13 R(4,13) 1.0996 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.5474 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0996 -DE/DX = 0.0001 ! ! R16 R(5,15) 1.1018 -DE/DX = 0.0001 ! ! R17 R(6,16) 1.1018 -DE/DX = 0.0001 ! ! R18 R(6,17) 1.0996 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 111.3926 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1029 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.1384 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.1029 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.1384 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.8464 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3926 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.1029 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.1384 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1029 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.1384 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.8464 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3926 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.1384 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.1029 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.1384 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.1029 -DE/DX = 0.0 ! ! A18 A(7,3,18) 106.8464 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3926 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.1029 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.1384 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.1029 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.1384 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.8464 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3926 -DE/DX = 0.0 ! ! A26 A(4,5,14) 110.1384 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.1029 -DE/DX = 0.0 ! ! A28 A(6,5,14) 110.1384 -DE/DX = 0.0 ! ! A29 A(6,5,15) 109.1029 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.8464 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.3926 -DE/DX = 0.0 ! ! A32 A(1,6,16) 109.1029 -DE/DX = 0.0 ! ! A33 A(1,6,17) 110.1384 -DE/DX = 0.0 ! ! A34 A(5,6,16) 109.1029 -DE/DX = 0.0 ! ! A35 A(5,6,17) 110.1384 -DE/DX = 0.0 ! ! A36 A(16,6,17) 106.8464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9564 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 65.5505 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -177.47 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 65.5505 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -173.9426 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -56.963 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -177.47 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -56.963 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 60.0165 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9564 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -65.5505 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) 177.47 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -65.5505 -DE/DX = 0.0 ! ! D14 D(10,1,6,16) 173.9426 -DE/DX = 0.0 ! ! D15 D(10,1,6,17) 56.963 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 177.47 -DE/DX = 0.0 ! ! D17 D(11,1,6,16) 56.963 -DE/DX = 0.0 ! ! D18 D(11,1,6,17) -60.0165 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.9564 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 177.47 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -65.5505 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -65.5505 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 56.963 -DE/DX = 0.0 ! ! D24 D(8,2,3,18) 173.9426 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 177.47 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -60.0165 -DE/DX = 0.0 ! ! D27 D(9,2,3,18) 56.963 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.9564 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 65.5505 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.47 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) -177.47 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -56.963 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 60.0165 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) 65.5505 -DE/DX = 0.0 ! ! D35 D(18,3,4,12) -173.9426 -DE/DX = 0.0 ! ! D36 D(18,3,4,13) -56.963 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.9564 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) 177.47 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) -65.5505 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -65.5505 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 56.963 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) 173.9426 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 177.47 -DE/DX = 0.0 ! ! D44 D(13,4,5,14) -60.0165 -DE/DX = 0.0 ! ! D45 D(13,4,5,15) 56.963 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.9564 -DE/DX = 0.0 ! ! D47 D(4,5,6,16) 65.5505 -DE/DX = 0.0 ! ! D48 D(4,5,6,17) -177.47 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) -177.47 -DE/DX = 0.0 ! ! D50 D(14,5,6,16) -56.963 -DE/DX = 0.0 ! ! D51 D(14,5,6,17) 60.0165 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) 65.5505 -DE/DX = 0.0 ! ! D53 D(15,5,6,16) -173.9426 -DE/DX = 0.0 ! ! D54 D(15,5,6,17) -56.963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007023 0.006405 0.006337 2 6 0 0.009260 0.002147 1.553687 3 6 0 1.450811 0.006405 2.116026 4 6 0 2.272512 1.190845 1.553687 5 6 0 2.270275 1.195104 0.006337 6 6 0 0.828723 1.190845 -0.556002 7 1 0 1.428514 0.048860 3.214610 8 1 0 -0.522346 0.896007 1.917497 9 1 0 -0.541595 -0.871712 1.930670 10 1 0 0.441227 -0.938612 -0.357473 11 1 0 -1.025095 0.048860 -0.370646 12 1 0 1.838307 2.135862 1.917497 13 1 0 3.304630 1.148391 1.930670 14 1 0 2.821130 2.068962 -0.370646 15 1 0 2.801881 0.301243 -0.357473 16 1 0 0.332384 2.135862 -0.282985 17 1 0 0.851021 1.148391 -1.654586 18 1 0 1.947150 -0.938612 1.843009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547358 0.000000 3 C 2.556426 1.547358 0.000000 4 C 2.988249 2.556426 1.547358 0.000000 5 C 2.556426 2.988249 2.556426 1.547358 0.000000 6 C 1.547358 2.556426 2.988249 2.556426 1.547358 7 H 3.509338 2.185207 1.099630 2.185207 3.509338 8 H 2.173512 1.101793 2.173512 2.833816 3.397164 9 H 2.185207 1.099630 2.185207 3.509338 3.985147 10 H 1.101793 2.173512 2.833816 3.397164 2.833816 11 H 1.099630 2.185207 3.509338 3.985147 3.509338 12 H 3.397164 2.833816 2.173512 1.101793 2.173512 13 H 3.985147 3.509338 2.185207 1.099630 2.185207 14 H 3.509338 3.985147 3.509338 2.185207 1.099630 15 H 2.833816 3.397164 2.833816 2.173512 1.101793 16 H 2.173512 2.833816 3.397164 2.833816 2.173512 17 H 2.185207 3.509338 3.985147 3.509338 2.185207 18 H 2.833816 2.173512 1.101793 2.173512 2.833816 6 7 8 9 10 6 C 0.000000 7 H 3.985147 0.000000 8 H 2.833816 2.491188 0.000000 9 H 3.509338 2.525328 1.767873 0.000000 10 H 2.173512 3.835311 3.077302 2.491188 0.000000 11 H 2.185207 4.344452 2.491188 2.525328 1.767873 12 H 2.833816 2.491188 2.666444 3.835311 4.071819 13 H 3.509338 2.525328 3.835311 4.344452 4.217849 14 H 2.185207 4.344452 4.217849 5.025091 3.835311 15 H 2.173512 3.835311 4.071819 4.217849 2.666444 16 H 1.101793 4.217849 2.666444 3.835311 3.077302 17 H 1.099630 5.025091 3.835311 4.344452 2.491188 18 H 3.397164 1.767873 3.077302 2.491188 2.666444 11 12 13 14 15 11 H 0.000000 12 H 4.217849 0.000000 13 H 5.025091 1.767873 0.000000 14 H 4.344452 2.491188 2.525328 0.000000 15 H 3.835311 3.077302 2.491188 1.767873 0.000000 16 H 2.491188 2.666444 3.835311 2.491188 3.077302 17 H 2.525328 3.835311 4.344452 2.525328 2.491188 18 H 3.835311 3.077302 2.491188 3.835311 2.666444 16 17 18 16 H 0.000000 17 H 1.767873 0.000000 18 H 4.071819 4.217849 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278213 0.737977 0.232313 2 6 0 0.000000 1.475953 -0.232313 3 6 0 1.278213 0.737977 0.232313 4 6 0 1.278213 -0.737977 -0.232313 5 6 0 0.000000 -1.475953 0.232313 6 6 0 -1.278213 -0.737977 -0.232313 7 1 0 2.172226 1.254135 -0.146511 8 1 0 0.000000 1.539472 -1.332274 9 1 0 0.000000 2.508270 0.146511 10 1 0 -1.333222 0.769736 1.332274 11 1 0 -2.172226 1.254135 -0.146511 12 1 0 1.333222 -0.769736 -1.332274 13 1 0 2.172226 -1.254135 0.146511 14 1 0 0.000000 -2.508270 -0.146511 15 1 0 0.000000 -1.539472 1.332274 16 1 0 -1.333222 -0.769736 -1.332274 17 1 0 -2.172226 -1.254135 0.146511 18 1 0 1.333222 0.769736 1.332274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2340758 4.2340758 2.4155090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2G) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17209 -10.17201 -10.17201 -10.17182 -10.17182 Alpha occ. eigenvalues -- -10.17172 -0.81517 -0.72886 -0.72886 -0.59788 Alpha occ. eigenvalues -- -0.59788 -0.54131 -0.46718 -0.43330 -0.42624 Alpha occ. eigenvalues -- -0.42624 -0.36764 -0.36764 -0.36168 -0.33329 Alpha occ. eigenvalues -- -0.33329 -0.30658 -0.28955 -0.28955 Alpha virt. eigenvalues -- 0.13514 0.13589 0.13589 0.14050 0.14050 Alpha virt. eigenvalues -- 0.14940 0.17977 0.20958 0.23313 0.23313 Alpha virt. eigenvalues -- 0.23360 0.23360 0.24801 0.25151 0.25151 Alpha virt. eigenvalues -- 0.25348 0.25348 0.25804 0.31105 0.33334 Alpha virt. eigenvalues -- 0.33334 0.35398 0.35398 0.36400 0.39965 Alpha virt. eigenvalues -- 0.40657 0.40657 0.42465 0.50745 0.51569 Alpha virt. eigenvalues -- 0.51569 0.54045 0.54045 0.57118 0.72213 Alpha virt. eigenvalues -- 0.72213 0.87452 1.00257 1.08722 1.09772 Alpha virt. eigenvalues -- 1.09772 1.15678 1.15678 1.16186 1.16186 Alpha virt. eigenvalues -- 1.18269 1.22888 1.23786 1.23786 1.29729 Alpha virt. eigenvalues -- 1.29729 1.45891 1.60304 1.60304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250316 0.329894 -0.083167 -0.000613 -0.083167 0.329894 2 C 0.329894 5.250316 0.329894 -0.083167 -0.000613 -0.083167 3 C -0.083167 0.329894 5.250316 0.329894 -0.083167 -0.000613 4 C -0.000613 -0.083167 0.329894 5.250316 0.329894 -0.083167 5 C -0.083167 -0.000613 -0.083167 0.329894 5.250316 0.329894 6 C 0.329894 -0.083167 -0.000613 -0.083167 0.329894 5.250316 7 H 0.007501 -0.024017 0.344712 -0.024017 0.007501 -0.000992 8 H -0.039346 0.381354 -0.039346 -0.005356 -0.001730 -0.005356 9 H -0.024017 0.344712 -0.024017 0.007501 -0.000992 0.007501 10 H 0.381354 -0.039346 -0.005356 -0.001730 -0.005356 -0.039346 11 H 0.344712 -0.024017 0.007501 -0.000992 0.007501 -0.024017 12 H -0.001730 -0.005356 -0.039346 0.381354 -0.039346 -0.005356 13 H -0.000992 0.007501 -0.024017 0.344712 -0.024017 0.007501 14 H 0.007501 -0.000992 0.007501 -0.024017 0.344712 -0.024017 15 H -0.005356 -0.001730 -0.005356 -0.039346 0.381354 -0.039346 16 H -0.039346 -0.005356 -0.001730 -0.005356 -0.039346 0.381354 17 H -0.024017 0.007501 -0.000992 0.007501 -0.024017 0.344712 18 H -0.005356 -0.039346 0.381354 -0.039346 -0.005356 -0.001730 7 8 9 10 11 12 1 C 0.007501 -0.039346 -0.024017 0.381354 0.344712 -0.001730 2 C -0.024017 0.381354 0.344712 -0.039346 -0.024017 -0.005356 3 C 0.344712 -0.039346 -0.024017 -0.005356 0.007501 -0.039346 4 C -0.024017 -0.005356 0.007501 -0.001730 -0.000992 0.381354 5 C 0.007501 -0.001730 -0.000992 -0.005356 0.007501 -0.039346 6 C -0.000992 -0.005356 0.007501 -0.039346 -0.024017 -0.005356 7 H 0.552894 -0.003562 -0.000697 0.000057 -0.000085 -0.003562 8 H -0.003562 0.560250 -0.030344 0.004339 -0.003562 0.004637 9 H -0.000697 -0.030344 0.552894 -0.003562 -0.000697 0.000057 10 H 0.000057 0.004339 -0.003562 0.560250 -0.030344 0.000126 11 H -0.000085 -0.003562 -0.000697 -0.030344 0.552894 0.000040 12 H -0.003562 0.004637 0.000057 0.000126 0.000040 0.560250 13 H -0.000697 0.000057 -0.000085 0.000040 -0.000001 -0.030344 14 H -0.000085 0.000040 -0.000001 0.000057 -0.000085 -0.003562 15 H 0.000057 0.000126 0.000040 0.004637 0.000057 0.004339 16 H 0.000040 0.004637 0.000057 0.004339 -0.003562 0.004637 17 H -0.000001 0.000057 -0.000085 -0.003562 -0.000697 0.000057 18 H -0.030344 0.004339 -0.003562 0.004637 0.000057 0.004339 13 14 15 16 17 18 1 C -0.000992 0.007501 -0.005356 -0.039346 -0.024017 -0.005356 2 C 0.007501 -0.000992 -0.001730 -0.005356 0.007501 -0.039346 3 C -0.024017 0.007501 -0.005356 -0.001730 -0.000992 0.381354 4 C 0.344712 -0.024017 -0.039346 -0.005356 0.007501 -0.039346 5 C -0.024017 0.344712 0.381354 -0.039346 -0.024017 -0.005356 6 C 0.007501 -0.024017 -0.039346 0.381354 0.344712 -0.001730 7 H -0.000697 -0.000085 0.000057 0.000040 -0.000001 -0.030344 8 H 0.000057 0.000040 0.000126 0.004637 0.000057 0.004339 9 H -0.000085 -0.000001 0.000040 0.000057 -0.000085 -0.003562 10 H 0.000040 0.000057 0.004637 0.004339 -0.003562 0.004637 11 H -0.000001 -0.000085 0.000057 -0.003562 -0.000697 0.000057 12 H -0.030344 -0.003562 0.004339 0.004637 0.000057 0.004339 13 H 0.552894 -0.000697 -0.003562 0.000057 -0.000085 -0.003562 14 H -0.000697 0.552894 -0.030344 -0.003562 -0.000697 0.000057 15 H -0.003562 -0.030344 0.560250 0.004339 -0.003562 0.004637 16 H 0.000057 -0.003562 0.004339 0.560250 -0.030344 0.000126 17 H -0.000085 -0.000697 -0.003562 -0.030344 0.552894 0.000040 18 H -0.003562 0.000057 0.004637 0.000126 0.000040 0.560250 Mulliken atomic charges: 1 1 C -0.344066 2 C -0.344066 3 C -0.344066 4 C -0.344066 5 C -0.344066 6 C -0.344066 7 H 0.175298 8 H 0.168768 9 H 0.175298 10 H 0.168768 11 H 0.175298 12 H 0.168768 13 H 0.175298 14 H 0.175298 15 H 0.168768 16 H 0.168768 17 H 0.175298 18 H 0.168768 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 599.0145 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= -39.7331 YY= -39.7331 ZZ= -38.8251 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3027 YY= -0.3027 ZZ= 0.6054 XY= 0.0000 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= -356.4789 YYYY= -356.4789 ZZZZ= -92.7319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.0695 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.8263 XXZZ= -77.0907 YYZZ= -77.0907 XXYZ= -3.0695 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.536464124316D+02 E-N=-1.052792068796D+03 KE= 2.342688342016D+02 Symmetry AG KE= 7.770626318436D+01 Symmetry BG KE= 3.923602009991D+01 Symmetry AU KE= 4.183534466068D+01 Symmetry BU KE= 7.549120625668D+01 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 C,1,B5,2,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,6,D5,0 H,2,B8,1,A7,6,D6,0 H,1,B9,6,A8,5,D7,0 H,1,B10,6,A9,5,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,5,B14,4,A13,3,D12,0 H,6,B15,1,A14,2,D13,0 H,6,B16,1,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 Variables: B1=1.54735757 B2=1.54735757 B3=1.54735757 B4=1.54735757 B5=1.54735757 B6=1.09963008 B7=1.10179329 B8=1.09963008 B9=1.10179329 B10=1.09963008 B11=1.10179329 B12=1.09963008 B13=1.09963008 B14=1.10179329 B15=1.10179329 B16=1.09963008 B17=1.10179329 A1=111.39258963 A2=111.39258963 A3=111.39258963 A4=111.39258963 A5=110.13837978 A6=109.10293235 A7=110.13837978 A8=109.10293235 A9=110.13837978 A10=109.10293235 A11=110.13837978 A12=110.13837978 A13=109.10293235 A14=109.10293235 A15=110.13837978 A16=109.10293235 D1=54.95643185 D2=-54.95643185 D3=-54.95643185 D4=177.46996708 D5=65.5504955 D6=-177.46996708 D7=-65.5504955 D8=177.46996708 D9=65.5504955 D10=-177.46996708 D11=177.46996708 D12=-65.5504955 D13=-65.5504955 D14=177.46996708 D15=-65.5504955 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|C6H12|PCUSER|13-Feb-2009|0||# opt b3l yp/lanl2dz geom=connectivity int=ultrafine scf=conver=9||Cyclohexane|| 0,1|C,0.0070230373,0.0064051006,0.0063368844|C,0.0092595689,0.00214680 04,1.5536869756|C,1.4508114271,0.0064051007,2.116026328|C,2.2725117565 ,1.1908452475,1.5536869755|C,2.2702752249,1.1951035477,0.0063368842|C, 0.8287233667,1.1908452474,-0.5560024681|H,1.4285136502,0.0488595118,3. 2146102982|H,-0.5223458137,0.8960073127,1.9174967684|H,-0.5415952618,- 0.8717117758,1.9306703329|H,0.4412274135,-0.9386120728,-0.3574729084|H ,-1.0250949205,0.0488595117,-0.3706464728|H,1.8383073803,2.1358624209, 1.9174967682|H,3.3046297143,1.1483908364,1.9306703326|H,2.8211300556,2 .0689621239,-0.370646473|H,2.8018806075,0.3012430354,-0.3574729085|H,0 .3323843142,2.1358624208,-0.2829849768|H,0.8510211436,1.1483908363,-1. 6545864383|H,1.9471504796,-0.9386120727,1.8430088367||Version=IA32W-G0 3RevE.01|State=1-A1G|HF=-235.8393273|RMSD=4.718e-010|RMSF=9.899e-005|T hermal=0.|Dipole=0.,0.,0.|PG=D03D [3SGD(C2H4)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 13 13:06:47 2009.