Entering Link 1 = C:\G09W\l1.exe PID= 3828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\1_5_hexadiene_opt_1_gauch.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- 1_5_hexadiene_opt_1_gauch ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50924 1.36014 -2.47457 H 2.15387 1.23469 -3.3236 H 0.92992 2.26472 -2.4455 C 1.43466 0.45766 -1.51952 H 2.03049 -0.43728 -1.58336 C 0.53944 0.55812 -0.30906 H 1.13629 0.46738 0.59474 H 0.04815 1.52363 -0.28354 C -0.53944 -0.55812 -0.30906 H -1.13629 -0.46738 0.59474 H -0.04815 -1.52363 -0.28354 C -1.43466 -0.45766 -1.51952 H -2.03049 0.43728 -1.58336 C -1.50924 -1.36014 -2.47457 H -2.15387 -1.23469 -3.3236 H -0.92992 -2.26472 -2.4455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3307 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8624 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8067 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6973 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7578 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.537 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6168 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3164 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3744 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6839 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7604 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0004 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7604 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0004 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3744 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6839 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6168 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3164 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.537 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7578 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6973 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8624 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8067 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3307 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.2104 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.1449 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9735 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.039 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -124.4837 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.0702 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1092 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 56.5421 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.9556 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.865 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 178.0553 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.9099 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -61.0349 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 57.1454 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 178.0553 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -177.1454 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.9099 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.865 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1092 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.5421 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4837 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.9556 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0702 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1449 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.039 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.2104 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9735 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509240 1.360137 -2.474566 2 1 0 2.153871 1.234688 -3.323602 3 1 0 0.929915 2.264725 -2.445496 4 6 0 1.434663 0.457662 -1.519517 5 1 0 2.030490 -0.437280 -1.583362 6 6 0 0.539441 0.558116 -0.309064 7 1 0 1.136287 0.467383 0.594737 8 1 0 0.048149 1.523626 -0.283543 9 6 0 -0.539441 -0.558116 -0.309064 10 1 0 -1.136287 -0.467383 0.594737 11 1 0 -0.048149 -1.523626 -0.283543 12 6 0 -1.434663 -0.457662 -1.519517 13 1 0 -2.030490 0.437280 -1.583362 14 6 0 -1.509240 -1.360137 -2.474566 15 1 0 -2.153871 -1.234688 -3.323602 16 1 0 -0.929915 -2.264725 -2.445496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074589 1.824860 0.000000 4 C 1.316108 2.091830 2.092291 0.000000 5 H 2.072838 2.416431 3.042265 1.077037 0.000000 6 C 2.504625 3.485911 2.762124 1.508877 2.199517 7 H 3.218186 4.120389 3.537802 2.135226 2.522326 8 H 2.638579 3.709381 2.449649 2.141572 3.076420 9 C 3.544882 4.422162 3.832986 2.528654 2.871060 10 H 4.445139 5.392176 4.580024 3.454788 3.843631 11 H 3.942350 4.658234 4.470151 2.766201 2.681495 12 C 3.589300 4.358480 3.722910 3.011786 3.465802 13 H 3.765049 4.601432 3.584248 3.465802 4.154085 14 C 4.063385 4.568627 4.369204 3.589300 3.765049 15 H 4.568627 4.965326 4.746230 4.358480 4.601432 16 H 4.369204 4.746230 4.896416 3.722910 3.584248 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083618 1.752446 0.000000 9 C 1.552405 2.162537 2.163229 0.000000 10 H 2.162537 2.457312 2.477575 1.086882 0.000000 11 H 2.163229 2.477575 3.048773 1.083618 1.752446 12 C 2.528654 3.454788 2.766201 1.508877 2.135226 13 H 2.871060 3.843631 2.681495 2.199517 2.522326 14 C 3.544882 4.445139 3.942350 2.504625 3.218186 15 H 4.422162 5.392176 4.658234 3.485911 4.120389 16 H 3.832986 4.580024 4.470151 2.762124 3.537802 11 12 13 14 15 11 H 0.000000 12 C 2.141572 0.000000 13 H 3.076420 1.077037 0.000000 14 C 2.638579 1.316108 2.072838 0.000000 15 H 3.709381 2.091830 2.416431 1.073382 0.000000 16 H 2.449649 2.092291 3.042265 1.074589 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086309 2.029859 -1.045864 2 1 0 0.421187 2.446675 -1.894900 3 1 0 -1.152602 2.159914 -1.016794 4 6 0 0.561626 1.397243 -0.090815 5 1 0 1.631004 1.286053 -0.154660 6 6 0 -0.086309 0.771389 1.119638 7 1 0 0.363981 1.173505 2.023438 8 1 0 -1.143447 1.008109 1.145159 9 6 0 0.086309 -0.771389 1.119638 10 1 0 -0.363981 -1.173505 2.023438 11 1 0 1.143447 -1.008109 1.145159 12 6 0 -0.561626 -1.397243 -0.090815 13 1 0 -1.631004 -1.286053 -0.154660 14 6 0 0.086309 -2.029859 -1.045864 15 1 0 -0.421187 -2.446675 -1.894900 16 1 0 1.152602 -2.159914 -1.016794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3161751 2.4194840 1.8898553 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3621609520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691145659 A.U. after 11 cycles Convg = 0.4259D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16909 -11.16876 -11.16818 -11.16796 -11.15365 Alpha occ. eigenvalues -- -11.15364 -1.09913 -1.04618 -0.97624 -0.86457 Alpha occ. eigenvalues -- -0.75774 -0.75361 -0.64745 -0.63762 -0.59936 Alpha occ. eigenvalues -- -0.59361 -0.55598 -0.52174 -0.50071 -0.47233 Alpha occ. eigenvalues -- -0.46534 -0.35901 -0.35674 Alpha virt. eigenvalues -- 0.19151 0.19507 0.28551 0.28895 0.30744 Alpha virt. eigenvalues -- 0.32588 0.33253 0.36021 0.36459 0.37563 Alpha virt. eigenvalues -- 0.38193 0.38895 0.43808 0.49699 0.53041 Alpha virt. eigenvalues -- 0.59443 0.61662 0.84626 0.89715 0.93541 Alpha virt. eigenvalues -- 0.94237 0.94792 1.02046 1.03165 1.05120 Alpha virt. eigenvalues -- 1.09240 1.09768 1.11405 1.12100 1.15487 Alpha virt. eigenvalues -- 1.19610 1.22283 1.28298 1.30559 1.34621 Alpha virt. eigenvalues -- 1.34861 1.37503 1.40031 1.40560 1.44156 Alpha virt. eigenvalues -- 1.45959 1.50992 1.60240 1.62619 1.65487 Alpha virt. eigenvalues -- 1.71780 1.78300 1.97514 2.21266 2.26213 Alpha virt. eigenvalues -- 2.48460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185548 0.396271 0.400034 0.547209 -0.040492 -0.079520 2 H 0.396271 0.467989 -0.021855 -0.051064 -0.002143 0.002621 3 H 0.400034 -0.021855 0.472160 -0.054914 0.002328 -0.002047 4 C 0.547209 -0.051064 -0.054914 5.270030 0.398501 0.271949 5 H -0.040492 -0.002143 0.002328 0.398501 0.461753 -0.040649 6 C -0.079520 0.002621 -0.002047 0.271949 -0.040649 5.459069 7 H 0.001217 -0.000061 0.000060 -0.047501 -0.000619 0.387956 8 H 0.001802 0.000056 0.002333 -0.049707 0.002227 0.391378 9 C 0.000349 -0.000073 -0.000006 -0.093210 0.000051 0.245336 10 H -0.000048 0.000001 0.000000 0.003937 -0.000033 -0.043986 11 H 0.000098 0.000001 0.000005 -0.001008 0.001644 -0.042622 12 C 0.000931 0.000015 0.000083 -0.002314 0.000129 -0.093210 13 H 0.000039 0.000001 0.000051 0.000129 0.000014 0.000051 14 C 0.000020 0.000017 0.000001 0.000931 0.000039 0.000349 15 H 0.000017 0.000000 0.000000 0.000015 0.000001 -0.000073 16 H 0.000001 0.000000 0.000001 0.000083 0.000051 -0.000006 7 8 9 10 11 12 1 C 0.001217 0.001802 0.000349 -0.000048 0.000098 0.000931 2 H -0.000061 0.000056 -0.000073 0.000001 0.000001 0.000015 3 H 0.000060 0.002333 -0.000006 0.000000 0.000005 0.000083 4 C -0.047501 -0.049707 -0.093210 0.003937 -0.001008 -0.002314 5 H -0.000619 0.002227 0.000051 -0.000033 0.001644 0.000129 6 C 0.387956 0.391378 0.245336 -0.043986 -0.042622 -0.093210 7 H 0.503117 -0.023107 -0.043986 -0.001118 -0.001501 0.003937 8 H -0.023107 0.501128 -0.042622 -0.001501 0.003010 -0.001008 9 C -0.043986 -0.042622 5.459069 0.387956 0.391378 0.271949 10 H -0.001118 -0.001501 0.387956 0.503117 -0.023107 -0.047501 11 H -0.001501 0.003010 0.391378 -0.023107 0.501128 -0.049707 12 C 0.003937 -0.001008 0.271949 -0.047501 -0.049707 5.270030 13 H -0.000033 0.001644 -0.040649 -0.000619 0.002227 0.398501 14 C -0.000048 0.000098 -0.079520 0.001217 0.001802 0.547209 15 H 0.000001 0.000001 0.002621 -0.000061 0.000056 -0.051064 16 H 0.000000 0.000005 -0.002047 0.000060 0.002333 -0.054914 13 14 15 16 1 C 0.000039 0.000020 0.000017 0.000001 2 H 0.000001 0.000017 0.000000 0.000000 3 H 0.000051 0.000001 0.000000 0.000001 4 C 0.000129 0.000931 0.000015 0.000083 5 H 0.000014 0.000039 0.000001 0.000051 6 C 0.000051 0.000349 -0.000073 -0.000006 7 H -0.000033 -0.000048 0.000001 0.000000 8 H 0.001644 0.000098 0.000001 0.000005 9 C -0.040649 -0.079520 0.002621 -0.002047 10 H -0.000619 0.001217 -0.000061 0.000060 11 H 0.002227 0.001802 0.000056 0.002333 12 C 0.398501 0.547209 -0.051064 -0.054914 13 H 0.461753 -0.040492 -0.002143 0.002328 14 C -0.040492 5.185548 0.396271 0.400034 15 H -0.002143 0.396271 0.467989 -0.021855 16 H 0.002328 0.400034 -0.021855 0.472160 Mulliken atomic charges: 1 1 C -0.413478 2 H 0.208225 3 H 0.201767 4 C -0.193066 5 H 0.217197 6 C -0.456594 7 H 0.221687 8 H 0.214262 9 C -0.456594 10 H 0.221687 11 H 0.214262 12 C -0.193066 13 H 0.217197 14 C -0.413478 15 H 0.208225 16 H 0.201767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003486 4 C 0.024131 6 C -0.020645 9 C -0.020645 12 C 0.024131 14 C -0.003486 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 704.2517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3526 Tot= 0.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2913 YY= -42.2067 ZZ= -37.9747 XY= -0.5716 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5329 YY= -3.3825 ZZ= 0.8496 XY= -0.5716 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2062 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7877 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.6550 XYZ= -0.2027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.2168 YYYY= -647.7942 ZZZZ= -268.4408 XXXY= -17.9321 XXXZ= 0.0000 YYYX= -24.3570 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.2073 XXZZ= -62.6509 YYZZ= -129.7310 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2616 N-N= 2.203621609520D+02 E-N=-9.790084531804D+02 KE= 2.312790924246D+02 Symmetry A KE= 1.166588169896D+02 Symmetry B KE= 1.146202754350D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248688 -0.000069212 0.001225986 2 1 -0.000067654 0.000007835 0.000005321 3 1 -0.000152936 -0.000180979 -0.000199663 4 6 0.000235307 0.001569691 -0.000067622 5 1 -0.000437562 -0.000023265 0.000124456 6 6 -0.000157902 0.000081464 -0.000401044 7 1 -0.000520781 0.000063044 -0.000114468 8 1 0.000583953 0.001272794 -0.000572966 9 6 0.000157902 -0.000081464 -0.000401044 10 1 0.000520781 -0.000063044 -0.000114468 11 1 -0.000583953 -0.001272794 -0.000572966 12 6 -0.000235307 -0.001569691 -0.000067622 13 1 0.000437562 0.000023265 0.000124456 14 6 -0.001248688 0.000069212 0.001225986 15 1 0.000067654 -0.000007835 0.000005321 16 1 0.000152936 0.000180979 -0.000199663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569691 RMS 0.000601009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003723040 RMS 0.000998570 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27448 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35561 0.35561 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62911 0.629111000.000001000.000001000.00000 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=-1.10181297D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.08145349 RMS(Int)= 0.00129033 Iteration 2 RMS(Cart)= 0.00314018 RMS(Int)= 0.00004518 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00004512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004512 ClnCor: largest displacement from symmetrization is 3.68D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 -0.00005 0.00000 -0.00009 -0.00009 2.02830 R2 2.03068 -0.00008 0.00000 -0.00015 -0.00015 2.03052 R3 2.48708 -0.00086 0.00000 -0.00103 -0.00103 2.48606 R4 2.03531 -0.00023 0.00000 -0.00048 -0.00048 2.03483 R5 2.85136 -0.00047 0.00000 -0.00113 -0.00113 2.85024 R6 2.05391 -0.00039 0.00000 -0.00083 -0.00083 2.05308 R7 2.04774 0.00086 0.00000 0.00181 0.00181 2.04956 R8 2.93362 0.00246 0.00000 0.00676 0.00676 2.94038 R9 2.05391 -0.00039 0.00000 -0.00083 -0.00083 2.05308 R10 2.04774 0.00086 0.00000 0.00181 0.00181 2.04956 R11 2.85136 -0.00047 0.00000 -0.00113 -0.00113 2.85024 R12 2.03531 -0.00023 0.00000 -0.00048 -0.00048 2.03483 R13 2.48708 -0.00086 0.00000 -0.00103 -0.00103 2.48606 R14 2.02840 -0.00005 0.00000 -0.00009 -0.00009 2.02830 R15 2.03068 -0.00008 0.00000 -0.00015 -0.00015 2.03052 A1 2.03035 -0.00006 0.00000 -0.00027 -0.00028 2.03008 A2 2.12690 -0.00001 0.00000 -0.00002 -0.00003 2.12687 A3 2.12593 0.00007 0.00000 0.00031 0.00031 2.12623 A4 2.08911 -0.00011 0.00000 0.00007 0.00005 2.08916 A5 2.17743 0.00082 0.00000 0.00285 0.00282 2.18025 A6 2.01650 -0.00070 0.00000 -0.00270 -0.00273 2.01377 A7 1.91317 -0.00113 0.00000 -0.00888 -0.00885 1.90433 A8 1.92538 -0.00164 0.00000 -0.00178 -0.00196 1.92342 A9 1.94385 0.00372 0.00000 0.01411 0.01405 1.95791 A10 1.87944 0.00039 0.00000 -0.00318 -0.00317 1.87627 A11 1.89823 -0.00185 0.00000 -0.01138 -0.01132 1.88691 A12 1.90242 0.00040 0.00000 0.01048 0.01042 1.91283 A13 1.89823 -0.00185 0.00000 -0.01138 -0.01132 1.88691 A14 1.90242 0.00040 0.00000 0.01048 0.01042 1.91283 A15 1.94385 0.00372 0.00000 0.01411 0.01405 1.95791 A16 1.87944 0.00039 0.00000 -0.00318 -0.00317 1.87627 A17 1.91317 -0.00113 0.00000 -0.00888 -0.00885 1.90433 A18 1.92538 -0.00164 0.00000 -0.00178 -0.00196 1.92342 A19 2.01650 -0.00070 0.00000 -0.00270 -0.00273 2.01377 A20 2.17743 0.00082 0.00000 0.00285 0.00282 2.18025 A21 2.08911 -0.00011 0.00000 0.00007 0.00005 2.08916 A22 2.12690 -0.00001 0.00000 -0.00002 -0.00003 2.12687 A23 2.12593 0.00007 0.00000 0.00031 0.00031 2.12623 A24 2.03035 -0.00006 0.00000 -0.00027 -0.00028 2.03008 D1 -0.00367 0.00021 0.00000 0.00821 0.00821 0.00454 D2 -3.12667 -0.00014 0.00000 -0.00648 -0.00649 -3.13315 D3 3.14113 -0.00008 0.00000 0.00154 0.00154 -3.14051 D4 0.01813 -0.00043 0.00000 -0.01315 -0.01315 0.00498 D5 -2.17265 0.00074 0.00000 0.04508 0.04506 -2.12759 D6 -0.10594 -0.00047 0.00000 0.03465 0.03466 -0.07129 D7 2.00903 0.00140 0.00000 0.05615 0.05615 2.06518 D8 0.98684 0.00039 0.00000 0.03092 0.03090 1.01775 D9 3.05355 -0.00082 0.00000 0.02048 0.02050 3.07405 D10 -1.11465 0.00106 0.00000 0.04198 0.04199 -1.07266 D11 3.10765 -0.00072 0.00000 -0.09343 -0.09349 3.01416 D12 1.06308 -0.00037 0.00000 -0.08909 -0.08909 0.97399 D13 -1.06526 -0.00100 0.00000 -0.10311 -0.10322 -1.16848 D14 0.99738 -0.00044 0.00000 -0.08376 -0.08376 0.91361 D15 -1.04720 -0.00009 0.00000 -0.07942 -0.07936 -1.12656 D16 3.10765 -0.00072 0.00000 -0.09343 -0.09349 3.01416 D17 -1.04720 -0.00009 0.00000 -0.07942 -0.07936 -1.12656 D18 -3.09177 0.00026 0.00000 -0.07507 -0.07496 3.11645 D19 1.06308 -0.00037 0.00000 -0.08909 -0.08909 0.97399 D20 -1.11465 0.00106 0.00000 0.04198 0.04199 -1.07266 D21 2.00903 0.00140 0.00000 0.05615 0.05615 2.06518 D22 0.98684 0.00039 0.00000 0.03092 0.03090 1.01775 D23 -2.17265 0.00074 0.00000 0.04508 0.04506 -2.12759 D24 3.05355 -0.00082 0.00000 0.02048 0.02050 3.07405 D25 -0.10594 -0.00047 0.00000 0.03465 0.03466 -0.07129 D26 -3.12667 -0.00014 0.00000 -0.00648 -0.00649 -3.13315 D27 0.01813 -0.00043 0.00000 -0.01315 -0.01315 0.00498 D28 -0.00367 0.00021 0.00000 0.00821 0.00821 0.00454 D29 3.14113 -0.00008 0.00000 0.00154 0.00154 -3.14051 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.254991 0.001800 NO RMS Displacement 0.082070 0.001200 NO Predicted change in Energy=-5.685538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597933 1.395008 -2.453575 2 1 0 2.288807 1.275986 -3.266329 3 1 0 1.011028 2.295067 -2.455224 4 6 0 1.473532 0.487449 -1.509346 5 1 0 2.079962 -0.401774 -1.540828 6 6 0 0.519945 0.578730 -0.344334 7 1 0 1.084479 0.525577 0.582399 8 1 0 0.003060 1.532133 -0.357176 9 6 0 -0.519945 -0.578730 -0.344334 10 1 0 -1.084479 -0.525577 0.582399 11 1 0 -0.003060 -1.532133 -0.357176 12 6 0 -1.473532 -0.487449 -1.509346 13 1 0 -2.079962 0.401774 -1.540828 14 6 0 -1.597933 -1.395008 -2.453575 15 1 0 -2.288807 -1.275986 -3.266329 16 1 0 -1.011028 -2.295067 -2.455224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073332 0.000000 3 H 1.074507 1.824592 0.000000 4 C 1.315564 2.091281 2.091908 0.000000 5 H 2.072169 2.415750 3.041659 1.076785 0.000000 6 C 2.505447 3.486128 2.764567 1.508281 2.196962 7 H 3.199482 4.101978 3.516197 2.127960 2.521718 8 H 2.637671 3.708560 2.449463 2.140361 3.074825 9 C 3.581891 4.457254 3.880521 2.543214 2.867478 10 H 4.483427 5.425624 4.644818 3.456160 3.812757 11 H 3.940333 4.647726 4.480808 2.754365 2.649099 12 C 3.724125 4.511306 3.848391 3.104128 3.554666 13 H 3.917465 4.777839 3.738301 3.554666 4.236822 14 C 4.242376 4.785554 4.519219 3.724125 3.917465 15 H 4.785554 5.240907 4.929424 4.511306 4.777839 16 H 4.519219 4.929424 5.015779 3.848391 3.738301 6 7 8 9 10 6 C 0.000000 7 H 1.086444 0.000000 8 H 1.084578 1.750835 0.000000 9 C 1.555984 2.156967 2.174728 0.000000 10 H 2.156967 2.410250 2.509923 1.086444 0.000000 11 H 2.174728 2.509923 3.064272 1.084578 1.750835 12 C 2.543214 3.456160 2.754365 1.508281 2.127960 13 H 2.867478 3.812757 2.649099 2.196962 2.521718 14 C 3.581891 4.483427 3.940333 2.505447 3.199482 15 H 4.457254 5.425624 4.647726 3.486128 4.101978 16 H 3.880521 4.644818 4.480808 2.764567 3.516197 11 12 13 14 15 11 H 0.000000 12 C 2.140361 0.000000 13 H 3.074825 1.076785 0.000000 14 C 2.637671 1.315564 2.072169 0.000000 15 H 3.708560 2.091281 2.415750 1.073332 0.000000 16 H 2.449463 2.091908 3.041659 1.074507 1.824592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147500 2.116053 -1.023980 2 1 0 0.364454 2.594986 -1.836734 3 1 0 -1.219354 2.191503 -1.025629 4 6 0 0.500933 1.469003 -0.079751 5 1 0 1.575935 1.415660 -0.111233 6 6 0 -0.147500 0.763882 1.085261 7 1 0 0.235673 1.181856 2.011994 8 1 0 -1.219611 0.927356 1.072419 9 6 0 0.147500 -0.763882 1.085261 10 1 0 -0.235673 -1.181856 2.011994 11 1 0 1.219611 -0.927356 1.072419 12 6 0 -0.500933 -1.469003 -0.079751 13 1 0 -1.575935 -1.415660 -0.111233 14 6 0 0.147500 -2.116053 -1.023980 15 1 0 -0.364454 -2.594986 -1.836734 16 1 0 1.219354 -2.191503 -1.025629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5408586 2.2607006 1.8155988 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0086452566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691542484 A.U. after 11 cycles Convg = 0.3649D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201941 0.000064982 0.000058812 2 1 0.000163552 0.000123666 0.000133218 3 1 -0.000129856 -0.000082703 -0.000144849 4 6 -0.000785548 0.000184197 -0.000121615 5 1 -0.000354237 -0.000283923 -0.000135823 6 6 -0.000067379 -0.001507629 0.000184933 7 1 -0.000012893 0.000273691 0.000367676 8 1 -0.000267069 -0.000079677 -0.000342351 9 6 0.000067379 0.001507629 0.000184933 10 1 0.000012893 -0.000273691 0.000367676 11 1 0.000267069 0.000079677 -0.000342351 12 6 0.000785548 -0.000184197 -0.000121615 13 1 0.000354237 0.000283923 -0.000135823 14 6 -0.000201941 -0.000064982 0.000058812 15 1 -0.000163552 -0.000123666 0.000133218 16 1 0.000129856 0.000082703 -0.000144849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507629 RMS 0.000395817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001808933 RMS 0.000315291 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-04 DEPred=-5.69D-04 R= 6.98D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 6.98D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00305 0.00583 0.00649 0.01717 0.01722 Eigenvalues --- 0.03167 0.03198 0.03199 0.03210 0.04106 Eigenvalues --- 0.04641 0.05427 0.05503 0.09236 0.09330 Eigenvalues --- 0.12751 0.12773 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21883 0.21968 Eigenvalues --- 0.22000 0.23538 0.29804 0.31464 0.31469 Eigenvalues --- 0.35175 0.35285 0.35561 0.35601 0.36355 Eigenvalues --- 0.36367 0.36656 0.36657 0.36806 0.36806 Eigenvalues --- 0.62911 0.629621000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.81896733D-05. DIIS coeffs: 0.99141 0.00859 Iteration 1 RMS(Cart)= 0.01840029 RMS(Int)= 0.00012814 Iteration 2 RMS(Cart)= 0.00020308 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000260 ClnCor: largest displacement from symmetrization is 4.42D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02830 -0.00001 0.00000 -0.00004 -0.00003 2.02827 R2 2.03052 0.00000 0.00000 -0.00001 -0.00001 2.03051 R3 2.48606 0.00006 0.00001 -0.00002 -0.00001 2.48605 R4 2.03483 0.00004 0.00000 0.00005 0.00006 2.03489 R5 2.85024 -0.00041 0.00001 -0.00141 -0.00140 2.84883 R6 2.05308 0.00029 0.00001 0.00074 0.00074 2.05382 R7 2.04956 0.00006 -0.00002 0.00037 0.00035 2.04991 R8 2.94038 -0.00181 -0.00006 -0.00579 -0.00585 2.93453 R9 2.05308 0.00029 0.00001 0.00074 0.00074 2.05382 R10 2.04956 0.00006 -0.00002 0.00037 0.00035 2.04991 R11 2.85024 -0.00041 0.00001 -0.00141 -0.00140 2.84883 R12 2.03483 0.00004 0.00000 0.00005 0.00006 2.03489 R13 2.48606 0.00006 0.00001 -0.00002 -0.00001 2.48605 R14 2.02830 -0.00001 0.00000 -0.00004 -0.00003 2.02827 R15 2.03052 0.00000 0.00000 -0.00001 -0.00001 2.03051 A1 2.03008 -0.00003 0.00000 -0.00025 -0.00024 2.02983 A2 2.12687 -0.00001 0.00000 -0.00007 -0.00007 2.12680 A3 2.12623 0.00005 0.00000 0.00032 0.00031 2.12655 A4 2.08916 0.00000 0.00000 0.00021 0.00021 2.08937 A5 2.18025 0.00027 -0.00002 0.00153 0.00150 2.18175 A6 2.01377 -0.00027 0.00002 -0.00174 -0.00171 2.01206 A7 1.90433 0.00043 0.00008 0.00414 0.00422 1.90855 A8 1.92342 0.00007 0.00002 -0.00287 -0.00286 1.92057 A9 1.95791 -0.00069 -0.00012 -0.00201 -0.00214 1.95577 A10 1.87627 -0.00006 0.00003 0.00074 0.00077 1.87704 A11 1.88691 0.00022 0.00010 0.00166 0.00175 1.88866 A12 1.91283 0.00006 -0.00009 -0.00141 -0.00151 1.91132 A13 1.88691 0.00022 0.00010 0.00166 0.00175 1.88866 A14 1.91283 0.00006 -0.00009 -0.00141 -0.00151 1.91132 A15 1.95791 -0.00069 -0.00012 -0.00201 -0.00214 1.95577 A16 1.87627 -0.00006 0.00003 0.00074 0.00077 1.87704 A17 1.90433 0.00043 0.00008 0.00414 0.00422 1.90855 A18 1.92342 0.00007 0.00002 -0.00287 -0.00286 1.92057 A19 2.01377 -0.00027 0.00002 -0.00174 -0.00171 2.01206 A20 2.18025 0.00027 -0.00002 0.00153 0.00150 2.18175 A21 2.08916 0.00000 0.00000 0.00021 0.00021 2.08937 A22 2.12687 -0.00001 0.00000 -0.00007 -0.00007 2.12680 A23 2.12623 0.00005 0.00000 0.00032 0.00031 2.12655 A24 2.03008 -0.00003 0.00000 -0.00025 -0.00024 2.02983 D1 0.00454 -0.00021 -0.00007 -0.00531 -0.00538 -0.00084 D2 -3.13315 -0.00022 0.00006 -0.00753 -0.00748 -3.14063 D3 -3.14051 -0.00017 -0.00001 -0.00508 -0.00509 3.13758 D4 0.00498 -0.00018 0.00011 -0.00730 -0.00719 -0.00221 D5 -2.12759 0.00012 -0.00039 0.02913 0.02875 -2.09884 D6 -0.07129 0.00035 -0.00030 0.03083 0.03053 -0.04076 D7 2.06518 0.00000 -0.00048 0.02557 0.02509 2.09027 D8 1.01775 0.00011 -0.00027 0.02699 0.02673 1.04448 D9 3.07405 0.00034 -0.00018 0.02869 0.02851 3.10256 D10 -1.07266 -0.00001 -0.00036 0.02343 0.02307 -1.04959 D11 3.01416 0.00015 0.00080 -0.00176 -0.00096 3.01320 D12 0.97399 0.00007 0.00077 -0.00280 -0.00204 0.97195 D13 -1.16848 0.00041 0.00089 0.00325 0.00413 -1.16434 D14 0.91361 -0.00010 0.00072 -0.00677 -0.00605 0.90756 D15 -1.12656 -0.00018 0.00068 -0.00781 -0.00713 -1.13369 D16 3.01416 0.00015 0.00080 -0.00176 -0.00096 3.01320 D17 -1.12656 -0.00018 0.00068 -0.00781 -0.00713 -1.13369 D18 3.11645 -0.00027 0.00064 -0.00886 -0.00821 3.10824 D19 0.97399 0.00007 0.00077 -0.00280 -0.00204 0.97195 D20 -1.07266 -0.00001 -0.00036 0.02343 0.02307 -1.04959 D21 2.06518 0.00000 -0.00048 0.02557 0.02509 2.09027 D22 1.01775 0.00011 -0.00027 0.02699 0.02673 1.04448 D23 -2.12759 0.00012 -0.00039 0.02913 0.02875 -2.09884 D24 3.07405 0.00034 -0.00018 0.02869 0.02851 3.10256 D25 -0.07129 0.00035 -0.00030 0.03083 0.03053 -0.04076 D26 -3.13315 -0.00022 0.00006 -0.00753 -0.00748 -3.14063 D27 0.00498 -0.00018 0.00011 -0.00730 -0.00719 -0.00221 D28 0.00454 -0.00021 -0.00007 -0.00531 -0.00538 -0.00084 D29 -3.14051 -0.00017 -0.00001 -0.00508 -0.00509 3.13758 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.042250 0.001800 NO RMS Displacement 0.018348 0.001200 NO Predicted change in Energy=-4.504363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608078 1.408567 -2.445434 2 1 0 2.301183 1.291806 -3.256590 3 1 0 1.033385 2.316430 -2.437204 4 6 0 1.467315 0.489564 -1.514672 5 1 0 2.058513 -0.409378 -1.558480 6 6 0 0.517224 0.579090 -0.347631 7 1 0 1.081035 0.530959 0.580278 8 1 0 -0.003917 1.530320 -0.364680 9 6 0 -0.517224 -0.579090 -0.347631 10 1 0 -1.081035 -0.530959 0.580278 11 1 0 0.003917 -1.530320 -0.364680 12 6 0 -1.467315 -0.489564 -1.514672 13 1 0 -2.058513 0.409378 -1.558480 14 6 0 -1.608078 -1.408567 -2.445434 15 1 0 -2.301183 -1.291806 -3.256590 16 1 0 -1.033385 -2.316430 -2.437204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.074502 1.824434 0.000000 4 C 1.315561 2.091222 2.092080 0.000000 5 H 2.072318 2.415884 3.041886 1.076815 0.000000 6 C 2.505748 3.486046 2.766060 1.507538 2.195176 7 H 3.194198 4.097463 3.506476 2.130666 2.532584 8 H 2.634936 3.705877 2.447309 2.137797 3.072654 9 C 3.587264 4.461582 3.892909 2.538188 2.851206 10 H 4.488655 5.429864 4.656564 3.453168 3.800767 11 H 3.942071 4.648115 4.489169 2.746624 2.627362 12 C 3.731924 4.517647 3.870163 3.093661 3.527011 13 H 3.902429 4.761218 3.737490 3.527011 4.197649 14 C 4.275500 4.819991 4.566508 3.731924 3.902429 15 H 4.819991 5.277957 4.980974 4.517647 4.761218 16 H 4.566508 4.980974 5.072960 3.870163 3.737490 6 7 8 9 10 6 C 0.000000 7 H 1.086837 0.000000 8 H 1.084766 1.751796 0.000000 9 C 1.552888 2.155842 2.171032 0.000000 10 H 2.155842 2.408779 2.510378 1.086837 0.000000 11 H 2.171032 2.510378 3.060649 1.084766 1.751796 12 C 2.538188 3.453168 2.746624 1.507538 2.130666 13 H 2.851206 3.800767 2.627362 2.195176 2.532584 14 C 3.587264 4.488655 3.942071 2.505748 3.194198 15 H 4.461582 5.429864 4.648115 3.486046 4.097463 16 H 3.892909 4.656564 4.489169 2.766060 3.506476 11 12 13 14 15 11 H 0.000000 12 C 2.137797 0.000000 13 H 3.072654 1.076815 0.000000 14 C 2.634936 1.315561 2.072318 0.000000 15 H 3.705877 2.091222 2.415884 1.073314 0.000000 16 H 2.447309 2.092080 3.041886 1.074502 1.824434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147896 2.132628 -1.015734 2 1 0 0.364570 2.613675 -1.826890 3 1 0 -1.218416 2.224678 -1.007504 4 6 0 0.498440 1.464323 -0.084972 5 1 0 1.571849 1.390811 -0.128781 6 6 0 -0.147896 0.762228 1.082069 7 1 0 0.231681 1.181896 2.009978 8 1 0 -1.220523 0.923156 1.065020 9 6 0 0.147896 -0.762228 1.082069 10 1 0 -0.231681 -1.181896 2.009978 11 1 0 1.220523 -0.923156 1.065020 12 6 0 -0.498440 -1.464323 -0.084972 13 1 0 -1.571849 -1.390811 -0.128781 14 6 0 0.147896 -2.132628 -1.015734 15 1 0 -0.364570 -2.613675 -1.826890 16 1 0 1.218416 -2.224678 -1.007504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5893302 2.2451165 1.8099340 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0294507523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691604678 A.U. after 10 cycles Convg = 0.7256D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105187 0.000057878 0.000070595 2 1 -0.000031176 -0.000028860 -0.000010955 3 1 0.000012579 0.000038087 0.000013633 4 6 0.000092961 0.000000930 0.000002778 5 1 -0.000072284 -0.000122937 -0.000150446 6 6 -0.000370776 -0.000314999 0.000140494 7 1 0.000189711 0.000280681 -0.000136949 8 1 -0.000093708 0.000019862 0.000070851 9 6 0.000370776 0.000314999 0.000140494 10 1 -0.000189711 -0.000280681 -0.000136949 11 1 0.000093708 -0.000019862 0.000070851 12 6 -0.000092961 -0.000000930 0.000002778 13 1 0.000072284 0.000122937 -0.000150446 14 6 -0.000105187 -0.000057878 0.000070595 15 1 0.000031176 0.000028860 -0.000010955 16 1 -0.000012579 -0.000038087 0.000013633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370776 RMS 0.000141259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000271704 RMS 0.000094554 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.22D-05 DEPred=-4.50D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 9.79D-02 DXNew= 8.4853D-01 2.9356D-01 Trust test= 1.38D+00 RLast= 9.79D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00222 0.00380 0.00649 0.01718 0.01754 Eigenvalues --- 0.03198 0.03199 0.03201 0.03426 0.04124 Eigenvalues --- 0.04744 0.05428 0.05568 0.09215 0.09594 Eigenvalues --- 0.12757 0.13372 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16191 0.21967 0.22000 Eigenvalues --- 0.22191 0.23528 0.29856 0.31464 0.32659 Eigenvalues --- 0.35175 0.35448 0.35561 0.35830 0.36355 Eigenvalues --- 0.36384 0.36656 0.36664 0.36806 0.36806 Eigenvalues --- 0.62911 0.629631000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.73777404D-06. DIIS coeffs: 1.61423 -0.56724 -0.04700 Iteration 1 RMS(Cart)= 0.04315774 RMS(Int)= 0.00075467 Iteration 2 RMS(Cart)= 0.00104389 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 1.50D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02827 -0.00001 -0.00003 -0.00005 -0.00007 2.02820 R2 2.03051 0.00003 -0.00001 0.00010 0.00008 2.03060 R3 2.48605 0.00000 -0.00005 -0.00007 -0.00012 2.48593 R4 2.03489 0.00007 0.00001 0.00027 0.00028 2.03516 R5 2.84883 0.00013 -0.00092 0.00050 -0.00042 2.84842 R6 2.05382 -0.00003 0.00042 -0.00017 0.00024 2.05407 R7 2.04991 0.00006 0.00030 0.00043 0.00073 2.05064 R8 2.93453 -0.00016 -0.00328 -0.00064 -0.00392 2.93061 R9 2.05382 -0.00003 0.00042 -0.00017 0.00024 2.05407 R10 2.04991 0.00006 0.00030 0.00043 0.00073 2.05064 R11 2.84883 0.00013 -0.00092 0.00050 -0.00042 2.84842 R12 2.03489 0.00007 0.00001 0.00027 0.00028 2.03516 R13 2.48605 0.00000 -0.00005 -0.00007 -0.00012 2.48593 R14 2.02827 -0.00001 -0.00003 -0.00005 -0.00007 2.02820 R15 2.03051 0.00003 -0.00001 0.00010 0.00008 2.03060 A1 2.02983 0.00001 -0.00016 0.00002 -0.00015 2.02969 A2 2.12680 -0.00002 -0.00004 -0.00022 -0.00026 2.12654 A3 2.12655 0.00002 0.00021 0.00020 0.00041 2.12695 A4 2.08937 -0.00004 0.00013 -0.00043 -0.00030 2.08907 A5 2.18175 -0.00003 0.00106 0.00007 0.00113 2.18288 A6 2.01206 0.00007 -0.00118 0.00036 -0.00083 2.01123 A7 1.90855 -0.00011 0.00218 -0.00224 -0.00006 1.90848 A8 1.92057 0.00009 -0.00185 -0.00001 -0.00187 1.91870 A9 1.95577 -0.00016 -0.00065 0.00001 -0.00065 1.95512 A10 1.87704 -0.00009 0.00032 -0.00148 -0.00116 1.87587 A11 1.88866 0.00027 0.00055 0.00291 0.00346 1.89212 A12 1.91132 0.00001 -0.00044 0.00078 0.00034 1.91166 A13 1.88866 0.00027 0.00055 0.00291 0.00346 1.89212 A14 1.91132 0.00001 -0.00044 0.00078 0.00034 1.91166 A15 1.95577 -0.00016 -0.00065 0.00001 -0.00065 1.95512 A16 1.87704 -0.00009 0.00032 -0.00148 -0.00116 1.87587 A17 1.90855 -0.00011 0.00218 -0.00224 -0.00006 1.90848 A18 1.92057 0.00009 -0.00185 -0.00001 -0.00187 1.91870 A19 2.01206 0.00007 -0.00118 0.00036 -0.00083 2.01123 A20 2.18175 -0.00003 0.00106 0.00007 0.00113 2.18288 A21 2.08937 -0.00004 0.00013 -0.00043 -0.00030 2.08907 A22 2.12680 -0.00002 -0.00004 -0.00022 -0.00026 2.12654 A23 2.12655 0.00002 0.00021 0.00020 0.00041 2.12695 A24 2.02983 0.00001 -0.00016 0.00002 -0.00015 2.02969 D1 -0.00084 0.00002 -0.00292 0.00083 -0.00209 -0.00293 D2 -3.14063 0.00005 -0.00490 0.00227 -0.00262 3.13993 D3 3.13758 0.00001 -0.00305 -0.00001 -0.00306 3.13452 D4 -0.00221 0.00004 -0.00503 0.00144 -0.00359 -0.00580 D5 -2.09884 0.00019 0.01978 0.03273 0.05251 -2.04634 D6 -0.04076 0.00007 0.02038 0.02958 0.04996 0.00920 D7 2.09027 0.00003 0.01805 0.03058 0.04863 2.13890 D8 1.04448 0.00022 0.01787 0.03412 0.05199 1.09648 D9 3.10256 0.00010 0.01848 0.03097 0.04944 -3.13118 D10 -1.04959 0.00006 0.01614 0.03197 0.04812 -1.00148 D11 3.01320 0.00006 -0.00498 0.02389 0.01891 3.03211 D12 0.97195 0.00001 -0.00544 0.02359 0.01815 0.99010 D13 -1.16434 0.00000 -0.00231 0.02304 0.02073 -1.14362 D14 0.90756 0.00012 -0.00765 0.02474 0.01709 0.92465 D15 -1.13369 0.00007 -0.00811 0.02444 0.01633 -1.11736 D16 3.01320 0.00006 -0.00498 0.02389 0.01891 3.03211 D17 -1.13369 0.00007 -0.00811 0.02444 0.01633 -1.11736 D18 3.10824 0.00002 -0.00857 0.02414 0.01558 3.12382 D19 0.97195 0.00001 -0.00544 0.02359 0.01815 0.99010 D20 -1.04959 0.00006 0.01614 0.03197 0.04812 -1.00148 D21 2.09027 0.00003 0.01805 0.03058 0.04863 2.13890 D22 1.04448 0.00022 0.01787 0.03412 0.05199 1.09648 D23 -2.09884 0.00019 0.01978 0.03273 0.05251 -2.04634 D24 3.10256 0.00010 0.01848 0.03097 0.04944 -3.13118 D25 -0.04076 0.00007 0.02038 0.02958 0.04996 0.00920 D26 -3.14063 0.00005 -0.00490 0.00227 -0.00262 3.13993 D27 -0.00221 0.00004 -0.00503 0.00144 -0.00359 -0.00580 D28 -0.00084 0.00002 -0.00292 0.00083 -0.00209 -0.00293 D29 3.13758 0.00001 -0.00305 -0.00001 -0.00306 3.13452 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.101559 0.001800 NO RMS Displacement 0.042919 0.001200 NO Predicted change in Energy=-3.979923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628451 1.443178 -2.427192 2 1 0 2.315004 1.330371 -3.244408 3 1 0 1.086631 2.370172 -2.385228 4 6 0 1.456636 0.497087 -1.529462 5 1 0 2.013520 -0.421286 -1.608944 6 6 0 0.516132 0.578673 -0.354385 7 1 0 1.087929 0.528671 0.568677 8 1 0 -0.005606 1.530127 -0.363472 9 6 0 -0.516132 -0.578673 -0.354385 10 1 0 -1.087929 -0.528671 0.568677 11 1 0 0.005606 -1.530127 -0.363472 12 6 0 -1.456636 -0.497087 -1.529462 13 1 0 -2.013520 0.421286 -1.608944 14 6 0 -1.628451 -1.443178 -2.427192 15 1 0 -2.315004 -1.330371 -3.244408 16 1 0 -1.086631 -2.370172 -2.385228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073276 0.000000 3 H 1.074546 1.824357 0.000000 4 C 1.315496 2.090980 2.092292 0.000000 5 H 2.072205 2.415354 3.042036 1.076962 0.000000 6 C 2.506223 3.486147 2.767537 1.507318 2.194541 7 H 3.178635 4.085101 3.480903 2.130523 2.549740 8 H 2.633751 3.704716 2.446662 2.136552 3.071822 9 C 3.603284 4.473479 3.922864 2.535721 2.828044 10 H 4.499127 5.438346 4.675207 3.453864 3.791115 11 H 3.966499 4.670713 4.524207 2.752203 2.610067 12 C 3.753440 4.528345 3.927049 3.078235 3.471894 13 H 3.870110 4.715644 3.743222 3.471894 4.114242 14 C 4.351835 4.889914 4.681354 3.753440 3.870110 15 H 4.889914 5.340086 5.099346 4.528345 4.715644 16 H 4.681354 5.099346 5.214780 3.927049 3.743222 6 7 8 9 10 6 C 0.000000 7 H 1.086966 0.000000 8 H 1.085153 1.751467 0.000000 9 C 1.550813 2.156680 2.169738 0.000000 10 H 2.156680 2.419160 2.505789 1.086966 0.000000 11 H 2.169738 2.505789 3.060275 1.085153 1.751467 12 C 2.535721 3.453864 2.752203 1.507318 2.130523 13 H 2.828044 3.791115 2.610067 2.194541 2.549740 14 C 3.603284 4.499127 3.966499 2.506223 3.178635 15 H 4.473479 5.438346 4.670713 3.486147 4.085101 16 H 3.922864 4.675207 4.524207 2.767537 3.480903 11 12 13 14 15 11 H 0.000000 12 C 2.136552 0.000000 13 H 3.071822 1.076962 0.000000 14 C 2.633751 1.315496 2.072205 0.000000 15 H 3.704716 2.090980 2.415354 1.073276 0.000000 16 H 2.446662 2.092292 3.042036 1.074546 1.824357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140173 2.171398 -0.996775 2 1 0 0.370207 2.644254 -1.813990 3 1 0 -1.204594 2.312453 -0.954810 4 6 0 0.501395 1.455158 -0.099044 5 1 0 1.568254 1.331288 -0.178527 6 6 0 -0.140173 0.762632 1.076033 7 1 0 0.250197 1.183421 1.999095 8 1 0 -1.211582 0.934553 1.066946 9 6 0 0.140173 -0.762632 1.076033 10 1 0 -0.250197 -1.183421 1.999095 11 1 0 1.211582 -0.934553 1.066946 12 6 0 -0.501395 -1.455158 -0.099044 13 1 0 -1.568254 -1.331288 -0.178527 14 6 0 0.140173 -2.171398 -0.996775 15 1 0 -0.370207 -2.644254 -1.813990 16 1 0 1.204594 -2.312453 -0.954810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6942517 2.2051100 1.7925146 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8601395470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691654801 A.U. after 10 cycles Convg = 0.5417D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059357 0.000135435 -0.000062972 2 1 -0.000020148 -0.000028461 -0.000020421 3 1 0.000054250 0.000060663 0.000071259 4 6 0.000369277 -0.000474034 -0.000197399 5 1 0.000074500 0.000081216 -0.000062108 6 6 -0.000368887 0.000574411 0.000188933 7 1 0.000068932 -0.000003311 -0.000114079 8 1 -0.000002682 -0.000121916 0.000196787 9 6 0.000368887 -0.000574411 0.000188933 10 1 -0.000068932 0.000003311 -0.000114079 11 1 0.000002682 0.000121916 0.000196787 12 6 -0.000369277 0.000474034 -0.000197399 13 1 -0.000074500 -0.000081216 -0.000062108 14 6 0.000059357 -0.000135435 -0.000062972 15 1 0.000020148 0.000028461 -0.000020421 16 1 -0.000054250 -0.000060663 0.000071259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574411 RMS 0.000206993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000485095 RMS 0.000121257 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.01D-05 DEPred=-3.98D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4627D-01 Trust test= 1.26D+00 RLast= 1.82D-01 DXMaxT set to 5.46D-01 Eigenvalues --- 0.00146 0.00424 0.00649 0.01718 0.01749 Eigenvalues --- 0.03198 0.03199 0.03222 0.03433 0.04125 Eigenvalues --- 0.04903 0.05419 0.05625 0.09218 0.09704 Eigenvalues --- 0.12755 0.13225 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16238 0.21963 0.22000 Eigenvalues --- 0.22586 0.23370 0.30010 0.31464 0.34243 Eigenvalues --- 0.35175 0.35561 0.35682 0.36355 0.36376 Eigenvalues --- 0.36594 0.36656 0.36806 0.36806 0.36929 Eigenvalues --- 0.62911 0.630411000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.49621067D-06. DIIS coeffs: 1.56372 -0.87119 0.27757 0.02991 Iteration 1 RMS(Cart)= 0.02805858 RMS(Int)= 0.00031806 Iteration 2 RMS(Cart)= 0.00043405 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 2.42D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02820 0.00001 -0.00003 0.00003 0.00000 2.02820 R2 2.03060 0.00003 0.00006 0.00005 0.00010 2.03070 R3 2.48593 0.00013 -0.00004 0.00026 0.00023 2.48615 R4 2.03516 -0.00003 0.00015 -0.00026 -0.00010 2.03506 R5 2.84842 0.00049 0.00023 0.00139 0.00163 2.85004 R6 2.05407 -0.00006 -0.00007 0.00009 0.00003 2.05409 R7 2.05064 -0.00011 0.00025 -0.00039 -0.00014 2.05050 R8 2.93061 0.00024 -0.00061 -0.00038 -0.00099 2.92962 R9 2.05407 -0.00006 -0.00007 0.00009 0.00003 2.05409 R10 2.05064 -0.00011 0.00025 -0.00039 -0.00014 2.05050 R11 2.84842 0.00049 0.00023 0.00139 0.00163 2.85004 R12 2.03516 -0.00003 0.00015 -0.00026 -0.00010 2.03506 R13 2.48593 0.00013 -0.00004 0.00026 0.00023 2.48615 R14 2.02820 0.00001 -0.00003 0.00003 0.00000 2.02820 R15 2.03060 0.00003 0.00006 0.00005 0.00010 2.03070 A1 2.02969 0.00002 0.00000 0.00005 0.00005 2.02974 A2 2.12654 -0.00001 -0.00013 -0.00001 -0.00013 2.12640 A3 2.12695 -0.00001 0.00012 -0.00004 0.00008 2.12704 A4 2.08907 0.00001 -0.00024 0.00011 -0.00013 2.08894 A5 2.18288 -0.00025 0.00009 -0.00094 -0.00085 2.18203 A6 2.01123 0.00024 0.00014 0.00083 0.00097 2.01221 A7 1.90848 -0.00008 -0.00107 0.00057 -0.00050 1.90798 A8 1.91870 0.00011 -0.00012 0.00102 0.00091 1.91961 A9 1.95512 0.00001 -0.00013 0.00035 0.00023 1.95534 A10 1.87587 -0.00002 -0.00080 0.00011 -0.00069 1.87519 A11 1.89212 0.00003 0.00175 -0.00208 -0.00033 1.89179 A12 1.91166 -0.00004 0.00034 -0.00003 0.00032 1.91198 A13 1.89212 0.00003 0.00175 -0.00208 -0.00033 1.89179 A14 1.91166 -0.00004 0.00034 -0.00003 0.00032 1.91198 A15 1.95512 0.00001 -0.00013 0.00035 0.00023 1.95534 A16 1.87587 -0.00002 -0.00080 0.00011 -0.00069 1.87519 A17 1.90848 -0.00008 -0.00107 0.00057 -0.00050 1.90798 A18 1.91870 0.00011 -0.00012 0.00102 0.00091 1.91961 A19 2.01123 0.00024 0.00014 0.00083 0.00097 2.01221 A20 2.18288 -0.00025 0.00009 -0.00094 -0.00085 2.18203 A21 2.08907 0.00001 -0.00024 0.00011 -0.00013 2.08894 A22 2.12654 -0.00001 -0.00013 -0.00001 -0.00013 2.12640 A23 2.12695 -0.00001 0.00012 -0.00004 0.00008 2.12704 A24 2.02969 0.00002 0.00000 0.00005 0.00005 2.02974 D1 -0.00293 0.00004 0.00023 0.00049 0.00072 -0.00222 D2 3.13993 0.00002 0.00101 -0.00450 -0.00349 3.13644 D3 3.13452 0.00010 -0.00021 0.00326 0.00305 3.13757 D4 -0.00580 0.00008 0.00058 -0.00174 -0.00116 -0.00696 D5 -2.04634 0.00004 0.01941 0.00737 0.02678 -2.01956 D6 0.00920 0.00003 0.01774 0.00844 0.02618 0.03538 D7 2.13890 0.00006 0.01802 0.00937 0.02739 2.16628 D8 1.09648 0.00002 0.02017 0.00257 0.02274 1.11922 D9 -3.13118 0.00001 0.01849 0.00365 0.02214 -3.10904 D10 -1.00148 0.00003 0.01878 0.00457 0.02335 -0.97813 D11 3.03211 0.00000 0.01375 0.00779 0.02154 3.05365 D12 0.99010 0.00003 0.01352 0.00885 0.02238 1.01248 D13 -1.14362 -0.00008 0.01350 0.00733 0.02084 -1.12278 D14 0.92465 0.00007 0.01400 0.00825 0.02225 0.94690 D15 -1.11736 0.00011 0.01377 0.00931 0.02308 -1.09428 D16 3.03211 0.00000 0.01375 0.00779 0.02154 3.05365 D17 -1.11736 0.00011 0.01377 0.00931 0.02308 -1.09428 D18 3.12382 0.00015 0.01355 0.01037 0.02392 -3.13545 D19 0.99010 0.00003 0.01352 0.00885 0.02238 1.01248 D20 -1.00148 0.00003 0.01878 0.00457 0.02335 -0.97813 D21 2.13890 0.00006 0.01802 0.00937 0.02739 2.16628 D22 1.09648 0.00002 0.02017 0.00257 0.02274 1.11922 D23 -2.04634 0.00004 0.01941 0.00737 0.02678 -2.01956 D24 -3.13118 0.00001 0.01849 0.00365 0.02214 -3.10904 D25 0.00920 0.00003 0.01774 0.00844 0.02618 0.03538 D26 3.13993 0.00002 0.00101 -0.00450 -0.00349 3.13644 D27 -0.00580 0.00008 0.00058 -0.00174 -0.00116 -0.00696 D28 -0.00293 0.00004 0.00023 0.00049 0.00072 -0.00222 D29 3.13452 0.00010 -0.00021 0.00326 0.00305 3.13757 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.068513 0.001800 NO RMS Displacement 0.027970 0.001200 NO Predicted change in Energy=-9.430392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638255 1.464800 -2.416788 2 1 0 2.319199 1.357071 -3.239362 3 1 0 1.118228 2.402745 -2.348972 4 6 0 1.449482 0.500998 -1.541406 5 1 0 1.986732 -0.426539 -1.645183 6 6 0 0.517676 0.576941 -0.357948 7 1 0 1.096760 0.518112 0.560052 8 1 0 -0.000916 1.530066 -0.354806 9 6 0 -0.517676 -0.576941 -0.357948 10 1 0 -1.096760 -0.518112 0.560052 11 1 0 0.000916 -1.530066 -0.354806 12 6 0 -1.449482 -0.500998 -1.541406 13 1 0 -1.986732 0.426539 -1.645183 14 6 0 -1.638255 -1.464800 -2.416788 15 1 0 -2.319199 -1.357071 -3.239362 16 1 0 -1.118228 -2.402745 -2.348972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073275 0.000000 3 H 1.074601 1.824434 0.000000 4 C 1.315615 2.091010 2.092494 0.000000 5 H 2.072190 2.415203 3.042115 1.076909 0.000000 6 C 2.506553 3.486636 2.767381 1.508178 2.195921 7 H 3.170333 4.078450 3.466227 2.130923 2.558804 8 H 2.634940 3.705877 2.447601 2.137909 3.073129 9 C 3.613248 4.482277 3.939402 2.536186 2.819868 10 H 4.502646 5.442484 4.679744 3.455150 3.792014 11 H 3.987715 4.693683 4.548856 2.762532 2.612721 12 C 3.763612 4.531935 3.959422 3.067245 3.438587 13 H 3.848882 4.684905 3.747197 3.438587 4.064007 14 C 4.395233 4.929607 4.749810 3.763612 3.848882 15 H 4.929607 5.374133 5.171548 4.531935 4.684905 16 H 4.749810 5.171548 5.300421 3.959422 3.747197 6 7 8 9 10 6 C 0.000000 7 H 1.086980 0.000000 8 H 1.085079 1.750975 0.000000 9 C 1.550290 2.155985 2.169454 0.000000 10 H 2.155985 2.425962 2.496572 1.086980 0.000000 11 H 2.169454 2.496572 3.060133 1.085079 1.750975 12 C 2.536186 3.455150 2.762532 1.508178 2.130923 13 H 2.819868 3.792014 2.612721 2.195921 2.558804 14 C 3.613248 4.502646 3.987715 2.506553 3.170333 15 H 4.482277 5.442484 4.693683 3.486636 4.078450 16 H 3.939402 4.679744 4.548856 2.767381 3.466227 11 12 13 14 15 11 H 0.000000 12 C 2.137909 0.000000 13 H 3.073129 1.076909 0.000000 14 C 2.634940 1.315615 2.072190 0.000000 15 H 3.705877 2.091010 2.415203 1.073275 0.000000 16 H 2.447601 2.092494 3.042115 1.074601 1.824434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130718 2.193725 -0.985261 2 1 0 0.376598 2.660545 -1.807835 3 1 0 -1.188822 2.368611 -0.917445 4 6 0 0.507475 1.447228 -0.109879 5 1 0 1.568116 1.292304 -0.213656 6 6 0 -0.130718 0.764043 1.073579 7 1 0 0.275014 1.181393 1.991579 8 1 0 -1.199829 0.949481 1.076721 9 6 0 0.130718 -0.764043 1.073579 10 1 0 -0.275014 -1.181393 1.991579 11 1 0 1.199829 -0.949481 1.076721 12 6 0 -0.507475 -1.447228 -0.109879 13 1 0 -1.568116 -1.292304 -0.213656 14 6 0 0.130718 -2.193725 -0.985261 15 1 0 -0.376598 -2.660545 -1.807835 16 1 0 1.188822 -2.368611 -0.917445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7532704 2.1831117 1.7822308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7217052335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691665884 A.U. after 10 cycles Convg = 0.3586D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010624 0.000100206 0.000032866 2 1 -0.000052444 -0.000031696 -0.000046416 3 1 -0.000013297 -0.000012217 0.000001183 4 6 0.000275130 -0.000093788 0.000096914 5 1 -0.000046302 0.000023021 -0.000025956 6 6 -0.000058451 0.000262575 0.000010176 7 1 0.000079568 -0.000012802 -0.000065596 8 1 0.000040728 -0.000058690 -0.000003172 9 6 0.000058451 -0.000262575 0.000010176 10 1 -0.000079568 0.000012802 -0.000065596 11 1 -0.000040728 0.000058690 -0.000003172 12 6 -0.000275130 0.000093788 0.000096914 13 1 0.000046302 -0.000023021 -0.000025956 14 6 0.000010624 -0.000100206 0.000032866 15 1 0.000052444 0.000031696 -0.000046416 16 1 0.000013297 0.000012217 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275130 RMS 0.000091988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000274576 RMS 0.000058641 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.11D-05 DEPred=-9.43D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 9.1872D-01 3.2817D-01 Trust test= 1.18D+00 RLast= 1.09D-01 DXMaxT set to 5.46D-01 Eigenvalues --- 0.00146 0.00391 0.00649 0.01718 0.01861 Eigenvalues --- 0.03198 0.03198 0.03296 0.03409 0.04122 Eigenvalues --- 0.04892 0.05418 0.05672 0.09221 0.09729 Eigenvalues --- 0.12758 0.13139 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16122 0.21941 0.21962 Eigenvalues --- 0.22000 0.23512 0.30631 0.31464 0.33423 Eigenvalues --- 0.35175 0.35529 0.35561 0.36333 0.36355 Eigenvalues --- 0.36392 0.36656 0.36666 0.36806 0.36806 Eigenvalues --- 0.62911 0.629341000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.95427463D-07. DIIS coeffs: 0.83786 0.33830 -0.40097 0.20332 0.02149 Iteration 1 RMS(Cart)= 0.00266063 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 ClnCor: largest displacement from symmetrization is 9.31D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02820 0.00001 0.00000 0.00002 0.00002 2.02821 R2 2.03070 0.00000 0.00000 -0.00001 -0.00001 2.03069 R3 2.48615 0.00004 -0.00003 0.00011 0.00008 2.48623 R4 2.03506 -0.00004 0.00006 -0.00019 -0.00012 2.03494 R5 2.85004 0.00005 0.00000 0.00022 0.00022 2.85027 R6 2.05409 -0.00001 -0.00011 0.00010 -0.00001 2.05408 R7 2.05050 -0.00007 0.00003 -0.00025 -0.00022 2.05029 R8 2.92962 0.00027 0.00064 0.00018 0.00082 2.93044 R9 2.05409 -0.00001 -0.00011 0.00010 -0.00001 2.05408 R10 2.05050 -0.00007 0.00003 -0.00025 -0.00022 2.05029 R11 2.85004 0.00005 0.00000 0.00022 0.00022 2.85027 R12 2.03506 -0.00004 0.00006 -0.00019 -0.00012 2.03494 R13 2.48615 0.00004 -0.00003 0.00011 0.00008 2.48623 R14 2.02820 0.00001 0.00000 0.00002 0.00002 2.02821 R15 2.03070 0.00000 0.00000 -0.00001 -0.00001 2.03069 A1 2.02974 0.00001 0.00003 0.00003 0.00005 2.02980 A2 2.12640 0.00000 -0.00001 0.00003 0.00002 2.12643 A3 2.12704 -0.00001 -0.00002 -0.00006 -0.00008 2.12696 A4 2.08894 0.00006 -0.00008 0.00033 0.00025 2.08919 A5 2.18203 -0.00014 -0.00006 -0.00055 -0.00062 2.18142 A6 2.01221 0.00008 0.00014 0.00023 0.00037 2.01258 A7 1.90798 -0.00009 -0.00069 0.00014 -0.00055 1.90743 A8 1.91961 -0.00002 0.00021 -0.00021 0.00000 1.91961 A9 1.95534 0.00007 0.00003 0.00023 0.00026 1.95560 A10 1.87519 0.00002 -0.00020 0.00045 0.00025 1.87544 A11 1.89179 0.00003 0.00051 -0.00050 0.00001 1.89180 A12 1.91198 -0.00002 0.00012 -0.00010 0.00003 1.91201 A13 1.89179 0.00003 0.00051 -0.00050 0.00001 1.89180 A14 1.91198 -0.00002 0.00012 -0.00010 0.00003 1.91201 A15 1.95534 0.00007 0.00003 0.00023 0.00026 1.95560 A16 1.87519 0.00002 -0.00020 0.00045 0.00025 1.87544 A17 1.90798 -0.00009 -0.00069 0.00014 -0.00055 1.90743 A18 1.91961 -0.00002 0.00021 -0.00021 0.00000 1.91961 A19 2.01221 0.00008 0.00014 0.00023 0.00037 2.01258 A20 2.18203 -0.00014 -0.00006 -0.00055 -0.00062 2.18142 A21 2.08894 0.00006 -0.00008 0.00033 0.00025 2.08919 A22 2.12640 0.00000 -0.00001 0.00003 0.00002 2.12643 A23 2.12704 -0.00001 -0.00002 -0.00006 -0.00008 2.12696 A24 2.02974 0.00001 0.00003 0.00003 0.00005 2.02980 D1 -0.00222 0.00004 0.00055 -0.00025 0.00030 -0.00192 D2 3.13644 0.00010 0.00192 0.00075 0.00267 3.13912 D3 3.13757 -0.00004 0.00008 -0.00153 -0.00145 3.13611 D4 -0.00696 0.00002 0.00145 -0.00053 0.00092 -0.00604 D5 -2.01956 -0.00001 -0.00252 -0.00005 -0.00257 -2.02213 D6 0.03538 -0.00005 -0.00305 0.00045 -0.00260 0.03278 D7 2.16628 -0.00004 -0.00272 0.00033 -0.00239 2.16390 D8 1.11922 0.00005 -0.00120 0.00091 -0.00029 1.11892 D9 -3.10904 0.00001 -0.00173 0.00141 -0.00032 -3.10935 D10 -0.97813 0.00002 -0.00140 0.00129 -0.00010 -0.97823 D11 3.05365 0.00002 0.00206 0.00107 0.00313 3.05678 D12 1.01248 -0.00001 0.00194 0.00087 0.00281 1.01529 D13 -1.12278 -0.00002 0.00156 0.00105 0.00262 -1.12016 D14 0.94690 0.00006 0.00256 0.00109 0.00365 0.95055 D15 -1.09428 0.00003 0.00244 0.00089 0.00333 -1.09095 D16 3.05365 0.00002 0.00206 0.00107 0.00313 3.05678 D17 -1.09428 0.00003 0.00244 0.00089 0.00333 -1.09095 D18 -3.13545 -0.00001 0.00232 0.00069 0.00301 -3.13244 D19 1.01248 -0.00001 0.00194 0.00087 0.00281 1.01529 D20 -0.97813 0.00002 -0.00140 0.00129 -0.00010 -0.97823 D21 2.16628 -0.00004 -0.00272 0.00033 -0.00239 2.16390 D22 1.11922 0.00005 -0.00120 0.00091 -0.00029 1.11892 D23 -2.01956 -0.00001 -0.00252 -0.00005 -0.00257 -2.02213 D24 -3.10904 0.00001 -0.00173 0.00141 -0.00032 -3.10935 D25 0.03538 -0.00005 -0.00305 0.00045 -0.00260 0.03278 D26 3.13644 0.00010 0.00192 0.00075 0.00267 3.13912 D27 -0.00696 0.00002 0.00145 -0.00053 0.00092 -0.00604 D28 -0.00222 0.00004 0.00055 -0.00025 0.00030 -0.00192 D29 3.13757 -0.00004 0.00008 -0.00153 -0.00145 3.13611 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008698 0.001800 NO RMS Displacement 0.002661 0.001200 NO Predicted change in Energy=-1.083967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636324 1.464444 -2.417029 2 1 0 2.314597 1.356481 -3.241789 3 1 0 1.116101 2.402189 -2.348042 4 6 0 1.449453 0.500423 -1.541422 5 1 0 1.985629 -0.427472 -1.646869 6 6 0 0.518652 0.576356 -0.357024 7 1 0 1.098899 0.515584 0.560107 8 1 0 0.001517 1.530137 -0.352344 9 6 0 -0.518652 -0.576356 -0.357024 10 1 0 -1.098899 -0.515584 0.560107 11 1 0 -0.001517 -1.530137 -0.352344 12 6 0 -1.449453 -0.500423 -1.541422 13 1 0 -1.985629 0.427472 -1.646869 14 6 0 -1.636324 -1.464444 -2.417029 15 1 0 -2.314597 -1.356481 -3.241789 16 1 0 -1.116101 -2.402189 -2.348042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074596 1.824467 0.000000 4 C 1.315654 2.091066 2.092480 0.000000 5 H 2.072319 2.415466 3.042154 1.076844 0.000000 6 C 2.506295 3.486528 2.766724 1.508296 2.196223 7 H 3.170568 4.079146 3.466540 2.130619 2.558591 8 H 2.634357 3.705318 2.446545 2.137928 3.073228 9 C 3.612812 4.481632 3.938058 2.536866 2.820867 10 H 4.501699 5.441598 4.677280 3.455834 3.793787 11 H 3.989105 4.695299 4.549183 2.764487 2.615418 12 C 3.761570 4.528511 3.957001 3.066814 3.437474 13 H 3.845387 4.679612 3.743245 3.437474 4.062243 14 C 4.391880 4.924187 4.746731 3.761570 3.845387 15 H 4.924187 5.365594 5.166824 4.528511 4.679612 16 H 4.746731 5.166824 5.297620 3.957001 3.743245 6 7 8 9 10 6 C 0.000000 7 H 1.086972 0.000000 8 H 1.084965 1.751037 0.000000 9 C 1.550724 2.156370 2.169772 0.000000 10 H 2.156370 2.427678 2.495688 1.086972 0.000000 11 H 2.169772 2.495688 3.060276 1.084965 1.751037 12 C 2.536866 3.455834 2.764487 1.508296 2.130619 13 H 2.820867 3.793787 2.615418 2.196223 2.558591 14 C 3.612812 4.501699 3.989105 2.506295 3.170568 15 H 4.481632 5.441598 4.695299 3.486528 4.079146 16 H 3.938058 4.677280 4.549183 2.766724 3.466540 11 12 13 14 15 11 H 0.000000 12 C 2.137928 0.000000 13 H 3.073228 1.076844 0.000000 14 C 2.634357 1.315654 2.072319 0.000000 15 H 3.705318 2.091066 2.415466 1.073283 0.000000 16 H 2.446545 2.092480 3.042154 1.074596 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128591 2.192172 -0.985647 2 1 0 0.377895 2.656049 -1.810407 3 1 0 -1.186416 2.368251 -0.916660 4 6 0 0.509918 1.446140 -0.110040 5 1 0 1.569956 1.288679 -0.215487 6 6 0 -0.128591 0.764624 1.074358 7 1 0 0.279965 1.181112 1.991489 8 1 0 -1.197050 0.953097 1.079038 9 6 0 0.128591 -0.764624 1.074358 10 1 0 -0.279965 -1.181112 1.991489 11 1 0 1.197050 -0.953097 1.079038 12 6 0 -0.509918 -1.446140 -0.110040 13 1 0 -1.569956 -1.288679 -0.215487 14 6 0 0.128591 -2.192172 -0.985647 15 1 0 -0.377895 -2.656049 -1.810407 16 1 0 1.186416 -2.368251 -0.916660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7470503 2.1854561 1.7833073 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7294194469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691666969 A.U. after 8 cycles Convg = 0.6684D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042467 -0.000004702 -0.000019901 2 1 0.000011059 0.000006972 0.000006640 3 1 0.000015899 0.000002544 0.000015418 4 6 -0.000003682 -0.000041772 -0.000019686 5 1 0.000009537 0.000015267 0.000009752 6 6 0.000016175 0.000065001 0.000020092 7 1 -0.000005279 -0.000009294 -0.000003275 8 1 0.000008406 -0.000006750 -0.000009038 9 6 -0.000016175 -0.000065001 0.000020092 10 1 0.000005279 0.000009294 -0.000003275 11 1 -0.000008406 0.000006750 -0.000009038 12 6 0.000003682 0.000041772 -0.000019686 13 1 -0.000009537 -0.000015267 0.000009752 14 6 0.000042467 0.000004702 -0.000019901 15 1 -0.000011059 -0.000006972 0.000006640 16 1 -0.000015899 -0.000002544 0.000015418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065001 RMS 0.000021127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032982 RMS 0.000011323 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.09D-06 DEPred=-1.08D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.22D-02 DXNew= 9.1872D-01 3.6586D-02 Trust test= 1.00D+00 RLast= 1.22D-02 DXMaxT set to 5.46D-01 Eigenvalues --- 0.00155 0.00357 0.00649 0.01718 0.02043 Eigenvalues --- 0.03198 0.03199 0.03290 0.04045 0.04120 Eigenvalues --- 0.04783 0.05418 0.05681 0.09223 0.09905 Eigenvalues --- 0.12759 0.13529 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16090 0.20193 0.21963 Eigenvalues --- 0.22000 0.23876 0.30855 0.31452 0.31464 Eigenvalues --- 0.35175 0.35237 0.35561 0.35953 0.36355 Eigenvalues --- 0.36393 0.36656 0.36665 0.36806 0.36806 Eigenvalues --- 0.62911 0.629201000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.79075544D-08. DIIS coeffs: 0.94098 0.08860 -0.06563 0.03229 0.00376 Iteration 1 RMS(Cart)= 0.00076496 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R2 2.03069 0.00000 0.00000 -0.00002 -0.00001 2.03068 R3 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R4 2.03494 -0.00001 -0.00001 -0.00003 -0.00003 2.03491 R5 2.85027 0.00000 0.00006 -0.00006 -0.00001 2.85026 R6 2.05408 -0.00001 -0.00001 -0.00001 -0.00002 2.05406 R7 2.05029 -0.00001 -0.00002 -0.00002 -0.00004 2.05024 R8 2.93044 0.00003 0.00009 0.00013 0.00021 2.93066 R9 2.05408 -0.00001 -0.00001 -0.00001 -0.00002 2.05406 R10 2.05029 -0.00001 -0.00002 -0.00002 -0.00004 2.05024 R11 2.85027 0.00000 0.00006 -0.00006 -0.00001 2.85026 R12 2.03494 -0.00001 -0.00001 -0.00003 -0.00003 2.03491 R13 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03069 0.00000 0.00000 -0.00002 -0.00001 2.03068 A1 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A2 2.12643 0.00001 0.00000 0.00003 0.00004 2.12647 A3 2.12696 -0.00001 -0.00001 -0.00004 -0.00005 2.12690 A4 2.08919 0.00001 -0.00001 0.00009 0.00008 2.08927 A5 2.18142 -0.00003 -0.00004 -0.00014 -0.00018 2.18124 A6 2.01258 0.00002 0.00004 0.00005 0.00010 2.01267 A7 1.90743 0.00001 0.00000 0.00002 0.00003 1.90746 A8 1.91961 0.00000 0.00010 -0.00018 -0.00008 1.91954 A9 1.95560 -0.00002 0.00002 -0.00009 -0.00007 1.95553 A10 1.87544 0.00000 0.00000 0.00011 0.00011 1.87555 A11 1.89180 0.00000 -0.00014 0.00012 -0.00002 1.89178 A12 1.91201 0.00001 0.00000 0.00004 0.00004 1.91205 A13 1.89180 0.00000 -0.00014 0.00012 -0.00002 1.89178 A14 1.91201 0.00001 0.00000 0.00004 0.00004 1.91205 A15 1.95560 -0.00002 0.00002 -0.00009 -0.00007 1.95553 A16 1.87544 0.00000 0.00000 0.00011 0.00011 1.87555 A17 1.90743 0.00001 0.00000 0.00002 0.00003 1.90746 A18 1.91961 0.00000 0.00010 -0.00018 -0.00008 1.91954 A19 2.01258 0.00002 0.00004 0.00005 0.00010 2.01267 A20 2.18142 -0.00003 -0.00004 -0.00014 -0.00018 2.18124 A21 2.08919 0.00001 -0.00001 0.00009 0.00008 2.08927 A22 2.12643 0.00001 0.00000 0.00003 0.00004 2.12647 A23 2.12696 -0.00001 -0.00001 -0.00004 -0.00005 2.12690 A24 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 D1 -0.00192 -0.00001 0.00010 -0.00019 -0.00009 -0.00201 D2 3.13912 -0.00002 -0.00014 -0.00015 -0.00029 3.13883 D3 3.13611 0.00002 0.00031 0.00032 0.00063 3.13674 D4 -0.00604 0.00001 0.00007 0.00036 0.00043 -0.00561 D5 -2.02213 0.00000 -0.00106 -0.00002 -0.00108 -2.02321 D6 0.03278 0.00001 -0.00099 0.00002 -0.00097 0.03181 D7 2.16390 0.00000 -0.00090 -0.00013 -0.00102 2.16288 D8 1.11892 -0.00001 -0.00129 0.00002 -0.00127 1.11765 D9 -3.10935 0.00000 -0.00122 0.00006 -0.00116 -3.11051 D10 -0.97823 -0.00001 -0.00112 -0.00009 -0.00121 -0.97944 D11 3.05678 0.00001 -0.00023 0.00028 0.00005 3.05683 D12 1.01529 0.00000 -0.00015 0.00006 -0.00009 1.01520 D13 -1.12016 0.00001 -0.00030 0.00032 0.00002 -1.12014 D14 0.95055 0.00000 -0.00015 0.00023 0.00008 0.95062 D15 -1.09095 0.00000 -0.00008 0.00001 -0.00007 -1.09101 D16 3.05678 0.00001 -0.00023 0.00028 0.00005 3.05683 D17 -1.09095 0.00000 -0.00008 0.00001 -0.00007 -1.09101 D18 -3.13244 -0.00001 0.00000 -0.00021 -0.00021 -3.13265 D19 1.01529 0.00000 -0.00015 0.00006 -0.00009 1.01520 D20 -0.97823 -0.00001 -0.00112 -0.00009 -0.00121 -0.97944 D21 2.16390 0.00000 -0.00090 -0.00013 -0.00102 2.16288 D22 1.11892 -0.00001 -0.00129 0.00002 -0.00127 1.11765 D23 -2.02213 0.00000 -0.00106 -0.00002 -0.00108 -2.02321 D24 -3.10935 0.00000 -0.00122 0.00006 -0.00116 -3.11051 D25 0.03278 0.00001 -0.00099 0.00002 -0.00097 0.03181 D26 3.13912 -0.00002 -0.00014 -0.00015 -0.00029 3.13883 D27 -0.00604 0.00001 0.00007 0.00036 0.00043 -0.00561 D28 -0.00192 -0.00001 0.00010 -0.00019 -0.00009 -0.00201 D29 3.13611 0.00002 0.00031 0.00032 0.00063 3.13674 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-6.009350D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635610 1.463777 -2.417435 2 1 0 2.314006 1.355961 -3.242115 3 1 0 1.115040 2.401332 -2.348596 4 6 0 1.449527 0.500100 -1.541280 5 1 0 1.986393 -0.427441 -1.646141 6 6 0 0.518804 0.576296 -0.356842 7 1 0 1.099046 0.515365 0.560269 8 1 0 0.001905 1.530180 -0.352272 9 6 0 -0.518804 -0.576296 -0.356842 10 1 0 -1.099046 -0.515365 0.560269 11 1 0 -0.001905 -1.530180 -0.352272 12 6 0 -1.449527 -0.500100 -1.541280 13 1 0 -1.986393 0.427441 -1.646141 14 6 0 -1.635610 -1.463777 -2.417435 15 1 0 -2.314006 -1.355961 -3.242115 16 1 0 -1.115040 -2.401332 -2.348596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074589 1.824471 0.000000 4 C 1.315655 2.091091 2.092444 0.000000 5 H 2.072354 2.415572 3.042147 1.076826 0.000000 6 C 2.506177 3.486463 2.766467 1.508292 2.196270 7 H 3.170821 4.079320 3.466789 2.130628 2.558225 8 H 2.634065 3.705045 2.446076 2.137853 3.073203 9 C 3.612400 4.481431 3.937359 2.536897 2.821429 10 H 4.501340 5.441406 4.676622 3.455850 3.794194 11 H 3.988750 4.695151 4.548589 2.764495 2.616001 12 C 3.760655 4.527911 3.955638 3.066743 3.438288 13 H 3.845490 4.680034 3.742803 3.438288 4.063725 14 C 4.389926 4.922447 4.744458 3.760655 3.845490 15 H 4.922447 5.364049 5.164686 4.527911 4.680034 16 H 4.744458 5.164686 5.295171 3.955638 3.742803 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084942 1.751085 0.000000 9 C 1.550837 2.156444 2.169884 0.000000 10 H 2.156444 2.427758 2.495812 1.086962 0.000000 11 H 2.169884 2.495812 3.060362 1.084942 1.751085 12 C 2.536897 3.455850 2.764495 1.508292 2.130628 13 H 2.821429 3.794194 2.616001 2.196270 2.558225 14 C 3.612400 4.501340 3.988750 2.506177 3.170821 15 H 4.481431 5.441406 4.695151 3.486463 4.079320 16 H 3.937359 4.676622 4.548589 2.766467 3.466789 11 12 13 14 15 11 H 0.000000 12 C 2.137853 0.000000 13 H 3.073203 1.076826 0.000000 14 C 2.634065 1.315655 2.072354 0.000000 15 H 3.705045 2.091091 2.415572 1.073286 0.000000 16 H 2.446076 2.092444 3.042147 1.074589 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128414 2.191203 -0.986035 2 1 0 0.378054 2.655246 -1.810715 3 1 0 -1.186299 2.366940 -0.917197 4 6 0 0.510282 1.445974 -0.109880 5 1 0 1.570465 1.289226 -0.214741 6 6 0 -0.128414 0.764711 1.074558 7 1 0 0.280282 1.181078 1.991669 8 1 0 -1.196799 0.953481 1.079128 9 6 0 0.128414 -0.764711 1.074558 10 1 0 -0.280282 -1.181078 1.991669 11 1 0 1.196799 -0.953481 1.079128 12 6 0 -0.510282 -1.445974 -0.109880 13 1 0 -1.570465 -1.289226 -0.214741 14 6 0 0.128414 -2.191203 -0.986035 15 1 0 -0.378054 -2.655246 -1.810715 16 1 0 1.186299 -2.366940 -0.917197 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444834 2.1865753 1.7838815 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7368849575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691667020 A.U. after 7 cycles Convg = 0.9449D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013658 0.000004164 0.000004575 2 1 -0.000003002 0.000000276 -0.000001945 3 1 -0.000004978 -0.000001787 -0.000003209 4 6 -0.000004031 -0.000006876 -0.000006982 5 1 -0.000000496 -0.000000039 -0.000002429 6 6 0.000002715 -0.000002793 0.000006411 7 1 -0.000005872 -0.000001711 0.000001950 8 1 -0.000005650 -0.000002286 0.000001629 9 6 -0.000002715 0.000002793 0.000006411 10 1 0.000005872 0.000001711 0.000001950 11 1 0.000005650 0.000002286 0.000001629 12 6 0.000004031 0.000006876 -0.000006982 13 1 0.000000496 0.000000039 -0.000002429 14 6 -0.000013658 -0.000004164 0.000004575 15 1 0.000003002 -0.000000276 -0.000001945 16 1 0.000004978 0.000001787 -0.000003209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013658 RMS 0.000004707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013336 RMS 0.000003498 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.06D-08 DEPred=-6.01D-08 R= 8.42D-01 Trust test= 8.42D-01 RLast= 4.10D-03 DXMaxT set to 5.46D-01 Eigenvalues --- 0.00152 0.00357 0.00649 0.01718 0.02047 Eigenvalues --- 0.03198 0.03199 0.03341 0.04121 0.04688 Eigenvalues --- 0.04849 0.05418 0.05622 0.09223 0.10024 Eigenvalues --- 0.12758 0.13357 0.15805 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16105 0.19948 0.21963 Eigenvalues --- 0.22000 0.23557 0.31004 0.31464 0.31647 Eigenvalues --- 0.35175 0.35212 0.35561 0.35893 0.36355 Eigenvalues --- 0.36384 0.36656 0.36668 0.36806 0.36808 Eigenvalues --- 0.62911 0.629281000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.80417 0.18790 0.01667 -0.01462 0.00588 Iteration 1 RMS(Cart)= 0.00012561 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 -0.00001 0.00000 2.03491 R5 2.85026 0.00001 0.00002 0.00001 0.00003 2.85028 R6 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05406 R7 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93066 -0.00001 -0.00003 0.00000 -0.00004 2.93062 R9 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05406 R10 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85026 0.00001 0.00002 0.00001 0.00003 2.85028 R12 2.03491 0.00000 0.00000 -0.00001 0.00000 2.03491 R13 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12647 0.00000 -0.00001 0.00002 0.00001 2.12648 A3 2.12690 0.00000 0.00001 -0.00002 -0.00001 2.12690 A4 2.08927 0.00000 -0.00002 0.00001 -0.00001 2.08926 A5 2.18124 0.00000 0.00003 -0.00003 0.00000 2.18124 A6 2.01267 0.00000 -0.00001 0.00002 0.00001 2.01268 A7 1.90746 0.00001 0.00000 0.00005 0.00004 1.90750 A8 1.91954 0.00000 0.00003 -0.00001 0.00003 1.91956 A9 1.95553 0.00000 0.00002 -0.00003 -0.00002 1.95552 A10 1.87555 0.00000 -0.00002 0.00002 0.00000 1.87555 A11 1.89178 0.00000 -0.00002 0.00000 -0.00002 1.89176 A12 1.91205 0.00000 -0.00001 -0.00003 -0.00003 1.91202 A13 1.89178 0.00000 -0.00002 0.00000 -0.00002 1.89176 A14 1.91205 0.00000 -0.00001 -0.00003 -0.00003 1.91202 A15 1.95553 0.00000 0.00002 -0.00003 -0.00002 1.95552 A16 1.87555 0.00000 -0.00002 0.00002 0.00000 1.87555 A17 1.90746 0.00001 0.00000 0.00005 0.00004 1.90750 A18 1.91954 0.00000 0.00003 -0.00001 0.00003 1.91956 A19 2.01267 0.00000 -0.00001 0.00002 0.00001 2.01268 A20 2.18124 0.00000 0.00003 -0.00003 0.00000 2.18124 A21 2.08927 0.00000 -0.00002 0.00001 -0.00001 2.08926 A22 2.12647 0.00000 -0.00001 0.00002 0.00001 2.12648 A23 2.12690 0.00000 0.00001 -0.00002 -0.00001 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -0.00201 0.00000 0.00003 0.00004 0.00008 -0.00193 D2 3.13883 0.00000 0.00002 0.00002 0.00004 3.13887 D3 3.13674 -0.00001 -0.00007 -0.00003 -0.00010 3.13664 D4 -0.00561 -0.00001 -0.00008 -0.00005 -0.00013 -0.00574 D5 -2.02321 0.00000 0.00016 0.00000 0.00016 -2.02305 D6 0.03181 0.00000 0.00015 0.00006 0.00020 0.03201 D7 2.16288 0.00000 0.00017 0.00000 0.00017 2.16305 D8 1.11765 0.00000 0.00014 -0.00001 0.00013 1.11778 D9 -3.11051 0.00000 0.00013 0.00004 0.00017 -3.11034 D10 -0.97944 0.00000 0.00016 -0.00002 0.00014 -0.97931 D11 3.05683 0.00000 0.00004 0.00003 0.00008 3.05691 D12 1.01520 0.00000 0.00009 0.00002 0.00010 1.01530 D13 -1.12014 0.00000 0.00003 0.00007 0.00011 -1.12004 D14 0.95062 0.00000 0.00005 0.00000 0.00005 0.95067 D15 -1.09101 0.00000 0.00009 -0.00002 0.00008 -1.09094 D16 3.05683 0.00000 0.00004 0.00003 0.00008 3.05691 D17 -1.09101 0.00000 0.00009 -0.00002 0.00008 -1.09094 D18 -3.13265 0.00000 0.00014 -0.00003 0.00010 -3.13255 D19 1.01520 0.00000 0.00009 0.00002 0.00010 1.01530 D20 -0.97944 0.00000 0.00016 -0.00002 0.00014 -0.97931 D21 2.16288 0.00000 0.00017 0.00000 0.00017 2.16305 D22 1.11765 0.00000 0.00014 -0.00001 0.00013 1.11778 D23 -2.02321 0.00000 0.00016 0.00000 0.00016 -2.02305 D24 -3.11051 0.00000 0.00013 0.00004 0.00017 -3.11034 D25 0.03181 0.00000 0.00015 0.00006 0.00020 0.03201 D26 3.13883 0.00000 0.00002 0.00002 0.00004 3.13887 D27 -0.00561 -0.00001 -0.00008 -0.00005 -0.00013 -0.00574 D28 -0.00201 0.00000 0.00003 0.00004 0.00008 -0.00193 D29 3.13674 -0.00001 -0.00007 -0.00003 -0.00010 3.13664 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.729018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8375 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8627 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7066 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9758 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3175 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2892 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9814 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0437 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4611 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3909 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5523 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3909 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5523 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0437 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4611 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2892 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3175 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9758 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7066 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8375 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8627 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1152 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8414 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.722 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3214 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.9215 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8225 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9237 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0368 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.2192 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.118 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 175.1437 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1665 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1793 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 54.4667 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.5105 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1437 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.5105 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.4877 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1665 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.118 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9237 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.0368 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -115.9215 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.2192 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 1.8225 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8414 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3214 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1152 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635610 1.463777 -2.417435 2 1 0 2.314006 1.355961 -3.242115 3 1 0 1.115040 2.401332 -2.348596 4 6 0 1.449527 0.500100 -1.541280 5 1 0 1.986393 -0.427441 -1.646141 6 6 0 0.518804 0.576296 -0.356842 7 1 0 1.099046 0.515365 0.560269 8 1 0 0.001905 1.530180 -0.352272 9 6 0 -0.518804 -0.576296 -0.356842 10 1 0 -1.099046 -0.515365 0.560269 11 1 0 -0.001905 -1.530180 -0.352272 12 6 0 -1.449527 -0.500100 -1.541280 13 1 0 -1.986393 0.427441 -1.646141 14 6 0 -1.635610 -1.463777 -2.417435 15 1 0 -2.314006 -1.355961 -3.242115 16 1 0 -1.115040 -2.401332 -2.348596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074589 1.824471 0.000000 4 C 1.315655 2.091091 2.092444 0.000000 5 H 2.072354 2.415572 3.042147 1.076826 0.000000 6 C 2.506177 3.486463 2.766467 1.508292 2.196270 7 H 3.170821 4.079320 3.466789 2.130628 2.558225 8 H 2.634065 3.705045 2.446076 2.137853 3.073203 9 C 3.612400 4.481431 3.937359 2.536897 2.821429 10 H 4.501340 5.441406 4.676622 3.455850 3.794194 11 H 3.988750 4.695151 4.548589 2.764495 2.616001 12 C 3.760655 4.527911 3.955638 3.066743 3.438288 13 H 3.845490 4.680034 3.742803 3.438288 4.063725 14 C 4.389926 4.922447 4.744458 3.760655 3.845490 15 H 4.922447 5.364049 5.164686 4.527911 4.680034 16 H 4.744458 5.164686 5.295171 3.955638 3.742803 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084942 1.751085 0.000000 9 C 1.550837 2.156444 2.169884 0.000000 10 H 2.156444 2.427758 2.495812 1.086962 0.000000 11 H 2.169884 2.495812 3.060362 1.084942 1.751085 12 C 2.536897 3.455850 2.764495 1.508292 2.130628 13 H 2.821429 3.794194 2.616001 2.196270 2.558225 14 C 3.612400 4.501340 3.988750 2.506177 3.170821 15 H 4.481431 5.441406 4.695151 3.486463 4.079320 16 H 3.937359 4.676622 4.548589 2.766467 3.466789 11 12 13 14 15 11 H 0.000000 12 C 2.137853 0.000000 13 H 3.073203 1.076826 0.000000 14 C 2.634065 1.315655 2.072354 0.000000 15 H 3.705045 2.091091 2.415572 1.073286 0.000000 16 H 2.446076 2.092444 3.042147 1.074589 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128414 2.191203 -0.986035 2 1 0 0.378054 2.655246 -1.810715 3 1 0 -1.186299 2.366940 -0.917197 4 6 0 0.510282 1.445974 -0.109880 5 1 0 1.570465 1.289226 -0.214741 6 6 0 -0.128414 0.764711 1.074558 7 1 0 0.280282 1.181078 1.991669 8 1 0 -1.196799 0.953481 1.079128 9 6 0 0.128414 -0.764711 1.074558 10 1 0 -0.280282 -1.181078 1.991669 11 1 0 1.196799 -0.953481 1.079128 12 6 0 -0.510282 -1.445974 -0.109880 13 1 0 -1.570465 -1.289226 -0.214741 14 6 0 0.128414 -2.191203 -0.986035 15 1 0 -0.378054 -2.655246 -1.810715 16 1 0 1.186299 -2.366940 -0.917197 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444834 2.1865753 1.7838815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44018 0.50065 0.52805 Alpha virt. eigenvalues -- 0.59282 0.61877 0.84680 0.90493 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94781 1.01702 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23008 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48704 1.62137 1.62822 1.65841 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97845 2.18683 2.25564 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187651 0.396373 0.399979 0.549011 -0.040204 -0.078350 2 H 0.396373 0.467189 -0.021817 -0.051147 -0.002165 0.002631 3 H 0.399979 -0.021817 0.471999 -0.055067 0.002328 -0.001964 4 C 0.549011 -0.051147 -0.055067 5.266744 0.398152 0.267075 5 H -0.040204 -0.002165 0.002328 0.398152 0.461025 -0.041265 6 C -0.078350 0.002631 -0.001964 0.267075 -0.041265 5.458626 7 H 0.000534 -0.000064 0.000080 -0.048823 -0.000155 0.387698 8 H 0.001954 0.000056 0.002359 -0.050531 0.002268 0.391222 9 C 0.000847 -0.000071 0.000001 -0.090292 -0.000403 0.248428 10 H -0.000049 0.000001 0.000000 0.003922 -0.000024 -0.045021 11 H 0.000081 0.000001 0.000004 -0.001258 0.001945 -0.041193 12 C 0.000696 0.000006 0.000027 0.001763 0.000186 -0.090292 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000403 14 C -0.000064 0.000004 0.000000 0.000696 0.000060 0.000847 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000534 0.001954 0.000847 -0.000049 0.000081 0.000696 2 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 3 H 0.000080 0.002359 0.000001 0.000000 0.000004 0.000027 4 C -0.048823 -0.050531 -0.090292 0.003922 -0.001258 0.001763 5 H -0.000155 0.002268 -0.000403 -0.000024 0.001945 0.000186 6 C 0.387698 0.391222 0.248428 -0.045021 -0.041193 -0.090292 7 H 0.503822 -0.023224 -0.045021 -0.001409 -0.001293 0.003922 8 H -0.023224 0.501004 -0.041193 -0.001293 0.002907 -0.001258 9 C -0.045021 -0.041193 5.458626 0.387698 0.391222 0.267075 10 H -0.001409 -0.001293 0.387698 0.503822 -0.023224 -0.048823 11 H -0.001293 0.002907 0.391222 -0.023224 0.501004 -0.050531 12 C 0.003922 -0.001258 0.267075 -0.048823 -0.050531 5.266744 13 H -0.000024 0.001945 -0.041265 -0.000155 0.002268 0.398152 14 C -0.000049 0.000081 -0.078350 0.000534 0.001954 0.549011 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051147 16 H 0.000000 0.000004 -0.001964 0.000080 0.002359 -0.055067 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000696 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000403 0.000847 -0.000071 0.000001 7 H -0.000024 -0.000049 0.000001 0.000000 8 H 0.001945 0.000081 0.000001 0.000004 9 C -0.041265 -0.078350 0.002631 -0.001964 10 H -0.000155 0.000534 -0.000064 0.000080 11 H 0.002268 0.001954 0.000056 0.002359 12 C 0.398152 0.549011 -0.051147 -0.055067 13 H 0.461025 -0.040204 -0.002165 0.002328 14 C -0.040204 5.187651 0.396373 0.399979 15 H -0.002165 0.396373 0.467189 -0.021817 16 H 0.002328 0.399979 -0.021817 0.471999 Mulliken atomic charges: 1 1 C -0.418524 2 H 0.209003 3 H 0.202045 4 C -0.190463 5 H 0.218205 6 C -0.457969 7 H 0.224005 8 H 0.213699 9 C -0.457969 10 H 0.224005 11 H 0.213699 12 C -0.190463 13 H 0.218205 14 C -0.418524 15 H 0.209003 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007476 4 C 0.027742 6 C -0.020266 9 C -0.020266 12 C 0.027742 14 C -0.007476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4074 YY= -41.6938 ZZ= -38.3913 XY= -0.7714 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4234 YY= -2.8629 ZZ= 0.4395 XY= -0.7714 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2392 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1937 XYZ= -0.5195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7687 YYYY= -710.6226 ZZZZ= -250.3060 XXXY= -11.0195 XXXZ= 0.0000 YYYX= -18.4421 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3856 XXZZ= -59.5132 YYZZ= -136.8247 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6512 N-N= 2.187368849575D+02 E-N=-9.757248401857D+02 KE= 2.312793089036D+02 Symmetry A KE= 1.166988545249D+02 Symmetry B KE= 1.145804543788D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RHF|3-21G|C6H10|EM207|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||1_5_hexadiene_opt_1_gauch||0,1|C,1.6356097 704,1.4637769387,-2.4174348899|H,2.314005788,1.3559614888,-3.242114681 8|H,1.11503995,2.4013317476,-2.3485963853|C,1.4495269157,0.5001001345, -1.5412799094|H,1.9863934687,-0.4274414642,-1.6461413084|C,0.518803563 8,0.5762957098,-0.3568421171|H,1.0990456916,0.5153649901,0.560268748|H ,0.0019048166,1.5301797514,-0.3522717465|C,-0.5188035638,-0.5762957098 ,-0.3568421171|H,-1.0990456916,-0.5153649901,0.560268748|H,-0.00190481 66,-1.5301797514,-0.3522717465|C,-1.4495269157,-0.5001001345,-1.541279 9094|H,-1.9863934687,0.4274414642,-1.6461413084|C,-1.6356097704,-1.463 7769387,-2.4174348899|H,-2.314005788,-1.3559614888,-3.2421146818|H,-1. 11503995,-2.4013317476,-2.3485963853||Version=IA32W-G09RevA.02|State=1 -A|HF=-231.691667|RMSD=9.449e-009|RMSF=4.707e-006|Dipole=0.,0.,0.14972 47|Quadrupole=-1.1659503,0.8391589,0.3267914,-1.7848016,0.,0.|PG=C02 [ X(C6H10)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 12:38:13 2009.