Entering Link 1 = C:\G03W\l1.exe PID= 3944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CONFORMERS\Gauche_1_HF_OPTFREQ_kga08.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Gauche_1_HF_OPTFREQ_kga08 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47942 -3.99369 -2.47503 C 0.40263 -3.07539 -2.89457 C -1.30054 -3.93265 -1.20917 C -1.20528 -2.6409 -0.38274 C -1.74832 -1.3828 -1.01704 C -2.44382 -1.30674 -2.16046 H -0.6234 -4.89325 -3.10042 H 0.95668 -3.21879 -3.83526 H 0.61227 -2.15595 -2.33095 H -2.36797 -4.13668 -1.4607 H -0.96221 -4.78642 -0.57237 H -1.77208 -2.78405 0.56936 H -0.14226 -2.46895 -0.09096 H -1.55548 -0.44392 -0.46736 H -2.8016 -0.33549 -2.53565 H -2.68783 -2.19133 -2.76409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3406 estimate D2E/DX2 ! ! R2 R(1,3) 1.5101 estimate D2E/DX2 ! ! R3 R(1,7) 1.105 estimate D2E/DX2 ! ! R4 R(2,8) 1.1011 estimate D2E/DX2 ! ! R5 R(2,9) 1.0986 estimate D2E/DX2 ! ! R6 R(3,4) 1.5365 estimate D2E/DX2 ! ! R7 R(3,10) 1.1155 estimate D2E/DX2 ! ! R8 R(3,11) 1.1175 estimate D2E/DX2 ! ! R9 R(4,5) 1.51 estimate D2E/DX2 ! ! R10 R(4,12) 1.1173 estimate D2E/DX2 ! ! R11 R(4,13) 1.1157 estimate D2E/DX2 ! ! R12 R(5,6) 1.3405 estimate D2E/DX2 ! ! R13 R(5,14) 1.1049 estimate D2E/DX2 ! ! R14 R(6,15) 1.101 estimate D2E/DX2 ! ! R15 R(6,16) 1.0984 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3271 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.7898 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.8802 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.6106 estimate D2E/DX2 ! ! A5 A(1,2,9) 122.5651 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.8242 estimate D2E/DX2 ! ! A7 A(1,3,4) 116.8182 estimate D2E/DX2 ! ! A8 A(1,3,10) 108.9002 estimate D2E/DX2 ! ! A9 A(1,3,11) 106.3892 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.5356 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.4834 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.1681 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.8881 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.6142 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.2278 estimate D2E/DX2 ! ! A16 A(5,4,12) 106.3967 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.9118 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.2749 estimate D2E/DX2 ! ! A19 A(4,5,6) 126.3118 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.8644 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.8198 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.6203 estimate D2E/DX2 ! ! A23 A(5,6,16) 122.5709 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.8085 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.6669 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -0.2068 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.3215 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.5523 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 5.5545 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 130.2443 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -115.7085 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -175.089 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -50.3993 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 63.6479 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 65.7486 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -173.9359 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -58.4265 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.6192 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 61.6962 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 177.2056 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -174.0958 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -53.7803 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 61.7291 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 8.3439 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -172.4118 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -113.1403 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 66.104 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 132.6794 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -48.0763 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.6285 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.1893 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.3974 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.4204 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 -0.479423 -3.993693 -2.475027 2 6 0 0.402628 -3.075388 -2.894567 3 6 0 -1.300541 -3.932649 -1.209172 4 6 0 -1.205278 -2.640896 -0.382742 5 6 0 -1.748316 -1.382796 -1.017037 6 6 0 -2.443821 -1.306739 -2.160462 7 1 0 -0.623397 -4.893246 -3.100421 8 1 0 0.956677 -3.218787 -3.835258 9 1 0 0.612274 -2.155947 -2.330945 10 1 0 -2.367965 -4.136677 -1.460697 11 1 0 -0.962208 -4.786422 -0.572369 12 1 0 -1.772077 -2.784051 0.569364 13 1 0 -0.142259 -2.468949 -0.090956 14 1 0 -1.555476 -0.443924 -0.467361 15 1 0 -2.801599 -0.335488 -2.535651 16 1 0 -2.687828 -2.191328 -2.764089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340639 0.000000 3 C 1.510083 2.544845 0.000000 4 C 2.595107 3.013870 1.536453 0.000000 5 C 3.248478 3.319118 2.595991 1.509979 0.000000 6 C 3.343282 3.430642 3.017854 2.544455 1.340497 7 H 1.105008 2.097549 2.226678 3.577352 4.234288 8 H 2.124404 1.101105 3.535670 4.114350 4.316274 9 H 2.142399 1.098632 2.841462 2.708166 2.810072 10 H 2.148465 3.295224 1.115476 2.179722 2.857387 11 H 2.116981 3.191084 1.117549 2.167562 3.521415 12 H 3.521719 4.100370 2.169058 1.117256 2.116778 13 H 2.849968 2.919744 2.175877 1.115668 2.148668 14 H 4.217757 4.080454 3.575818 2.226316 1.104903 15 H 4.333433 4.231187 4.117316 3.535274 2.124252 16 H 2.865158 3.217065 2.715609 2.840929 2.142101 6 7 8 9 10 6 C 0.000000 7 H 4.130436 0.000000 8 H 4.245498 2.416699 0.000000 9 H 3.176466 3.100287 1.873820 0.000000 10 H 2.916157 2.510898 4.187399 3.682723 0.000000 11 H 4.101879 2.552891 4.097077 3.534258 1.785343 12 H 3.175790 4.385828 5.199595 3.806762 2.511141 13 H 3.306172 3.894302 3.973627 2.384290 3.100206 14 H 2.097665 5.253403 5.035227 3.332133 3.909384 15 H 1.100954 5.082980 4.911927 3.874339 3.973991 16 H 1.098364 3.416922 3.935161 3.328594 2.363372 11 12 13 14 15 11 H 0.000000 12 H 2.443140 0.000000 13 H 2.504946 1.786510 0.000000 14 H 4.384094 2.568640 2.497917 0.000000 15 H 5.200832 4.086134 4.195269 2.417107 0.000000 16 H 3.809976 3.507396 3.701707 3.100097 1.873305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589938 -0.074152 0.351778 2 6 0 1.594215 -1.019332 -0.598973 3 6 0 0.598016 1.056700 0.484502 4 6 0 -0.588364 1.056306 -0.491811 5 6 0 -1.579130 -0.075768 -0.362090 6 6 0 -1.614033 -0.991968 0.615811 7 1 0 2.389484 -0.106346 1.113837 8 1 0 2.369631 -1.801037 -0.608970 9 1 0 0.841417 -1.057524 -1.398241 10 1 0 0.218231 1.083011 1.533005 11 1 0 1.176172 2.001961 0.339134 12 1 0 -1.168055 2.000670 -0.348999 13 1 0 -0.202878 1.081314 -1.538467 14 1 0 -2.350586 -0.133907 -1.150942 15 1 0 -2.385683 -1.777224 0.621255 16 1 0 -0.891585 -1.001635 1.443083 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0396575 2.6939400 2.2182897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 222.6470004734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.679632272 A.U. after 11 cycles Convg = 0.7179D-08 -V/T = 2.0041 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17791 -11.17777 -11.17718 -11.17700 -11.16186 Alpha occ. eigenvalues -- -11.16158 -1.09549 -1.03317 -0.96492 -0.87823 Alpha occ. eigenvalues -- -0.75509 -0.70947 -0.64857 -0.64437 -0.59163 Alpha occ. eigenvalues -- -0.57590 -0.53916 -0.53360 -0.49319 -0.47114 Alpha occ. eigenvalues -- -0.46101 -0.36493 -0.33851 Alpha virt. eigenvalues -- 0.18920 0.19077 0.25947 0.28372 0.30375 Alpha virt. eigenvalues -- 0.31642 0.33780 0.34560 0.36968 0.37875 Alpha virt. eigenvalues -- 0.37927 0.39055 0.40952 0.51309 0.52017 Alpha virt. eigenvalues -- 0.57591 0.64307 0.86481 0.91212 0.93004 Alpha virt. eigenvalues -- 0.95500 0.98401 1.02889 1.06116 1.07136 Alpha virt. eigenvalues -- 1.08838 1.10030 1.10549 1.10691 1.14573 Alpha virt. eigenvalues -- 1.18065 1.21708 1.30684 1.31665 1.34723 Alpha virt. eigenvalues -- 1.35275 1.37322 1.39679 1.40090 1.41478 Alpha virt. eigenvalues -- 1.42165 1.49239 1.49984 1.64826 1.65258 Alpha virt. eigenvalues -- 1.71366 1.76849 1.98866 2.02768 2.26266 Alpha virt. eigenvalues -- 2.62029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268802 0.543132 0.261559 -0.072038 0.003122 -0.001913 2 C 0.543132 5.203595 -0.070711 -0.003121 -0.002353 -0.002858 3 C 0.261559 -0.070711 5.422590 0.257761 -0.071926 -0.003056 4 C -0.072038 -0.003121 0.257761 5.423282 0.261101 -0.071068 5 C 0.003122 -0.002353 -0.071926 0.261101 5.271152 0.542753 6 C -0.001913 -0.002858 -0.003056 -0.071068 0.542753 5.203109 7 H 0.400451 -0.043381 -0.039361 0.002080 -0.000057 0.000016 8 H -0.050470 0.393054 0.002340 0.000008 0.000016 0.000058 9 H -0.047580 0.393651 -0.002299 -0.001339 0.000607 0.000752 10 H -0.048399 0.001340 0.382839 -0.041779 -0.001463 0.001437 11 H -0.052639 0.000513 0.387310 -0.040139 0.003110 -0.000028 12 H 0.003081 -0.000026 -0.039944 0.387222 -0.052619 0.000322 13 H -0.001318 0.001558 -0.042536 0.383283 -0.048219 0.001507 14 H -0.000060 0.000022 0.002082 -0.039357 0.400426 -0.043309 15 H 0.000010 0.000052 0.000013 0.002332 -0.050387 0.393145 16 H 0.000636 0.000708 -0.001155 -0.002315 -0.047742 0.393864 7 8 9 10 11 12 1 C 0.400451 -0.050470 -0.047580 -0.048399 -0.052639 0.003081 2 C -0.043381 0.393054 0.393651 0.001340 0.000513 -0.000026 3 C -0.039361 0.002340 -0.002299 0.382839 0.387310 -0.039944 4 C 0.002080 0.000008 -0.001339 -0.041779 -0.040139 0.387222 5 C -0.000057 0.000016 0.000607 -0.001463 0.003110 -0.052619 6 C 0.000016 0.000058 0.000752 0.001437 -0.000028 0.000322 7 H 0.467553 -0.002422 0.001987 -0.000954 -0.000274 -0.000023 8 H -0.002422 0.474478 -0.020565 -0.000047 -0.000057 0.000000 9 H 0.001987 -0.020565 0.460000 0.000032 0.000031 0.000083 10 H -0.000954 -0.000047 0.000032 0.518098 -0.026541 -0.001900 11 H -0.000274 -0.000057 0.000031 -0.026541 0.511901 -0.002280 12 H -0.000023 0.000000 0.000083 -0.001900 -0.002280 0.510473 13 H -0.000007 -0.000028 0.000246 0.003113 -0.002027 -0.026179 14 H 0.000000 0.000001 0.000029 -0.000008 -0.000023 -0.000103 15 H 0.000000 0.000000 0.000008 -0.000027 0.000000 -0.000058 16 H 0.000022 0.000006 0.000043 0.000305 0.000076 0.000041 13 14 15 16 1 C -0.001318 -0.000060 0.000010 0.000636 2 C 0.001558 0.000022 0.000052 0.000708 3 C -0.042536 0.002082 0.000013 -0.001155 4 C 0.383283 -0.039357 0.002332 -0.002315 5 C -0.048219 0.400426 -0.050387 -0.047742 6 C 0.001507 -0.043309 0.393145 0.393864 7 H -0.000007 0.000000 0.000000 0.000022 8 H -0.000028 0.000001 0.000000 0.000006 9 H 0.000246 0.000029 0.000008 0.000043 10 H 0.003113 -0.000008 -0.000027 0.000305 11 H -0.002027 -0.000023 0.000000 0.000076 12 H -0.026179 -0.000103 -0.000058 0.000041 13 H 0.517716 -0.001128 -0.000046 0.000028 14 H -0.001128 0.467156 -0.002410 0.001989 15 H -0.000046 -0.002410 0.474051 -0.020617 16 H 0.000028 0.001989 -0.020617 0.460799 Mulliken atomic charges: 1 1 C -0.206376 2 C -0.415174 3 C -0.445505 4 C -0.445915 5 C -0.207521 6 C -0.414731 7 H 0.214369 8 H 0.203628 9 H 0.214313 10 H 0.213953 11 H 0.221069 12 H 0.221910 13 H 0.214039 14 H 0.214694 15 H 0.203934 16 H 0.213312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007993 2 C 0.002767 3 C -0.010483 4 C -0.009965 5 C 0.007173 6 C 0.002515 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 649.8765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0028 Y= 0.4460 Z= -0.0031 Tot= 0.4460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3973 YY= -38.7444 ZZ= -38.2639 XY= 0.0731 XZ= 2.3513 YZ= 0.0500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5954 YY= 0.0575 ZZ= 0.5380 XY= 0.0731 XZ= 2.3513 YZ= 0.0500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4233 YYY= 1.7639 ZZZ= 0.0899 XYY= 0.0031 XXY= -5.4922 XXZ= 0.0749 XZZ= -0.2428 YZZ= -0.7264 YYZ= -0.1150 XYZ= 2.3414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.1774 YYYY= -255.7753 ZZZZ= -135.5295 XXXY= 0.4904 XXXZ= 21.7399 YYYX= -0.0967 YYYZ= 0.1977 ZZZX= 5.7583 ZZZY= -0.0077 XXYY= -113.7063 XXZZ= -108.0399 YYZZ= -67.1019 XXYZ= 0.0210 YYXZ= -4.4406 ZZXY= 0.2619 N-N= 2.226470004734D+02 E-N=-9.831282638027D+02 KE= 2.307383377461D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020793063 0.011787864 -0.022782589 2 6 -0.005603494 -0.011120385 0.003333822 3 6 -0.012635991 -0.020141702 0.004931579 4 6 0.009227096 0.002786003 0.021995343 5 6 -0.014581406 0.017737739 -0.023644145 6 6 0.003914892 0.001469459 0.012345092 7 1 0.000648098 0.015038513 0.012691000 8 1 -0.008846047 0.003017236 0.017154409 9 1 -0.004740554 -0.015702197 -0.011411895 10 1 0.017842918 0.003009756 0.004744456 11 1 -0.008387254 0.014847172 -0.008233096 12 1 0.011675194 -0.000471048 -0.014711799 13 1 -0.018173942 -0.003013048 -0.004212246 14 1 -0.002111039 -0.017795784 -0.007927665 15 1 0.005266367 -0.017665318 0.006247519 16 1 0.005712099 0.016215742 0.009480214 ------------------------------------------------------------------- Cartesian Forces: Max 0.023644145 RMS 0.012428526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031772245 RMS 0.009287211 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00284 0.00633 0.00634 0.01548 0.01550 Eigenvalues --- 0.02874 0.02874 0.02876 0.02876 0.03623 Eigenvalues --- 0.03625 0.05279 0.05282 0.10051 0.10054 Eigenvalues --- 0.13277 0.13279 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22011 0.22017 0.28835 0.31342 0.31353 Eigenvalues --- 0.31814 0.31844 0.32007 0.32027 0.33134 Eigenvalues --- 0.33146 0.33560 0.33577 0.33834 0.33864 Eigenvalues --- 0.57062 0.570941000.000001000.000001000.00000 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=-1.58972710D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07535486 RMS(Int)= 0.00139422 Iteration 2 RMS(Cart)= 0.00205904 RMS(Int)= 0.00007940 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00007938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53344 -0.03177 0.00000 -0.05417 -0.05417 2.47927 R2 2.85364 0.00195 0.00000 0.00593 0.00593 2.85957 R3 2.08816 -0.01951 0.00000 -0.05618 -0.05618 2.03198 R4 2.08079 -0.01950 0.00000 -0.05547 -0.05547 2.02531 R5 2.07611 -0.01990 0.00000 -0.05618 -0.05618 2.01994 R6 2.90348 -0.00079 0.00000 -0.00260 -0.00260 2.90087 R7 2.10794 -0.01869 0.00000 -0.05561 -0.05561 2.05233 R8 2.11186 -0.01857 0.00000 -0.05560 -0.05560 2.05626 R9 2.85345 0.00209 0.00000 0.00633 0.00633 2.85978 R10 2.11131 -0.01840 0.00000 -0.05503 -0.05503 2.05627 R11 2.10831 -0.01888 0.00000 -0.05620 -0.05620 2.05210 R12 2.53317 -0.03167 0.00000 -0.05397 -0.05397 2.47920 R13 2.08796 -0.01943 0.00000 -0.05595 -0.05595 2.03202 R14 2.08050 -0.01942 0.00000 -0.05524 -0.05524 2.02527 R15 2.07561 -0.01954 0.00000 -0.05511 -0.05511 2.02050 A1 2.20482 0.00486 0.00000 0.02054 0.02045 2.22527 A2 2.05582 0.00034 0.00000 0.00533 0.00523 2.06105 A3 2.02249 -0.00520 0.00000 -0.02611 -0.02620 1.99629 A4 2.10505 0.00097 0.00000 0.00550 0.00545 2.11050 A5 2.13917 0.00002 0.00000 0.00012 0.00007 2.13924 A6 2.03897 -0.00099 0.00000 -0.00559 -0.00564 2.03332 A7 2.03886 0.00169 0.00000 0.01026 0.01022 2.04908 A8 1.90067 0.00031 0.00000 0.01102 0.01094 1.91161 A9 1.85684 0.00108 0.00000 0.00881 0.00889 1.86573 A10 1.91176 -0.00043 0.00000 -0.00010 -0.00029 1.91147 A11 1.89339 -0.00237 0.00000 -0.02004 -0.02007 1.87332 A12 1.85298 -0.00045 0.00000 -0.01234 -0.01247 1.84051 A13 2.04008 0.00135 0.00000 0.00887 0.00881 2.04889 A14 1.89568 -0.00252 0.00000 -0.02199 -0.02201 1.87367 A15 1.90639 0.00001 0.00000 0.00347 0.00328 1.90967 A16 1.85697 0.00128 0.00000 0.00890 0.00897 1.86594 A17 1.90087 0.00026 0.00000 0.01123 0.01112 1.91199 A18 1.85485 -0.00055 0.00000 -0.01294 -0.01303 1.84182 A19 2.20456 0.00445 0.00000 0.01880 0.01871 2.22326 A20 2.02222 -0.00486 0.00000 -0.02449 -0.02458 1.99764 A21 2.05634 0.00040 0.00000 0.00541 0.00531 2.06166 A22 2.10522 0.00102 0.00000 0.00581 0.00575 2.11097 A23 2.13927 -0.00003 0.00000 -0.00016 -0.00022 2.13905 A24 2.03869 -0.00099 0.00000 -0.00560 -0.00566 2.03303 D1 3.13578 -0.00108 0.00000 -0.02808 -0.02820 3.10758 D2 -0.00361 -0.00195 0.00000 -0.04755 -0.04767 -0.05128 D3 0.00561 -0.00022 0.00000 -0.00099 -0.00087 0.00474 D4 -3.13378 -0.00109 0.00000 -0.02047 -0.02035 3.12906 D5 0.09695 -0.00022 0.00000 0.00681 0.00670 0.10364 D6 2.27319 0.00075 0.00000 0.02392 0.02389 2.29708 D7 -2.01949 0.00092 0.00000 0.01931 0.01922 -2.00028 D8 -3.05588 -0.00103 0.00000 -0.01965 -0.01960 -3.07548 D9 -0.87963 -0.00007 0.00000 -0.00254 -0.00241 -0.88204 D10 1.11087 0.00011 0.00000 -0.00714 -0.00708 1.10379 D11 1.14753 0.00151 0.00000 0.07051 0.07056 1.21809 D12 -3.03575 0.00214 0.00000 0.07105 0.07103 -2.96473 D13 -1.01973 0.00011 0.00000 0.04551 0.04556 -0.97418 D14 -1.02310 0.00016 0.00000 0.04762 0.04769 -0.97541 D15 1.07680 0.00079 0.00000 0.04816 0.04815 1.12495 D16 3.09282 -0.00124 0.00000 0.02262 0.02268 3.11550 D17 -3.03854 0.00223 0.00000 0.07343 0.07340 -2.96514 D18 -0.93864 0.00286 0.00000 0.07398 0.07386 -0.86478 D19 1.07738 0.00083 0.00000 0.04844 0.04839 1.12577 D20 0.14563 -0.00053 0.00000 -0.00117 -0.00128 0.14435 D21 -3.00915 -0.00134 0.00000 -0.02734 -0.02730 -3.03646 D22 -1.97467 0.00087 0.00000 0.01469 0.01460 -1.96007 D23 1.15373 0.00006 0.00000 -0.01149 -0.01142 1.14231 D24 2.31569 0.00074 0.00000 0.01982 0.01978 2.33547 D25 -0.83909 -0.00007 0.00000 -0.00636 -0.00624 -0.84533 D26 3.13511 -0.00111 0.00000 -0.02868 -0.02879 3.10632 D27 -0.00330 -0.00206 0.00000 -0.04998 -0.05009 -0.05340 D28 0.00694 -0.00025 0.00000 -0.00185 -0.00174 0.00519 D29 -3.13148 -0.00120 0.00000 -0.02315 -0.02304 3.12867 Item Value Threshold Converged? Maximum Force 0.031772 0.000450 NO RMS Force 0.009287 0.000300 NO Maximum Displacement 0.211903 0.001800 NO RMS Displacement 0.074544 0.001200 NO Predicted change in Energy=-8.597517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440148 -4.002606 -2.485805 2 6 0 0.462319 -3.145175 -2.900097 3 6 0 -1.293576 -3.911665 -1.239520 4 6 0 -1.202392 -2.621056 -0.413400 5 6 0 -1.789426 -1.364223 -1.018317 6 6 0 -2.507035 -1.266824 -2.112268 7 1 0 -0.589067 -4.898623 -3.061301 8 1 0 1.031348 -3.330921 -3.789114 9 1 0 0.660998 -2.227241 -2.389725 10 1 0 -2.331027 -4.106466 -1.494960 11 1 0 -0.995390 -4.733224 -0.591337 12 1 0 -1.728226 -2.797159 0.522827 13 1 0 -0.167736 -2.442035 -0.136496 14 1 0 -1.610731 -0.470275 -0.448064 15 1 0 -2.900077 -0.322206 -2.431341 16 1 0 -2.718443 -2.107279 -2.738471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311973 0.000000 3 C 1.513221 2.535388 0.000000 4 C 2.604719 3.038030 1.535076 0.000000 5 C 3.306832 3.432673 2.604661 1.513328 0.000000 6 C 3.449065 3.600825 3.037985 2.534204 1.311937 7 H 1.075276 2.050848 2.188449 3.546105 4.255189 8 H 2.077276 1.071749 3.498995 4.109617 4.416105 9 H 2.091333 1.068904 2.824999 2.744663 2.937709 10 H 2.137284 3.271279 1.086048 2.156393 2.835563 11 H 2.105019 3.158668 1.088125 2.129734 3.487546 12 H 3.487709 4.078726 2.130002 1.088133 2.105273 13 H 2.833521 2.920422 2.154991 1.085927 2.137560 14 H 4.242643 4.179126 3.545441 2.189475 1.075297 15 H 4.427139 4.415268 4.109196 3.498419 2.077495 16 H 2.974346 3.349716 2.744614 2.822824 2.091444 6 7 8 9 10 6 C 0.000000 7 H 4.215357 0.000000 8 H 4.426337 2.369207 0.000000 9 H 3.322019 3.024890 1.820318 0.000000 10 H 2.911290 2.472926 4.143691 3.644764 0.000000 11 H 4.076056 2.508620 4.037313 3.501110 1.730111 12 H 3.145185 4.308109 5.147133 3.810007 2.479741 13 H 3.279804 3.842763 3.945825 2.410389 3.048865 14 H 2.051201 5.242430 5.130935 3.466660 3.851844 15 H 1.071725 5.165386 5.133421 4.038829 3.939702 16 H 1.069200 3.525630 4.081921 3.399505 2.386034 11 12 13 14 15 11 H 0.000000 12 H 2.350906 0.000000 13 H 2.478192 1.730880 0.000000 14 H 4.309514 2.524049 2.463158 0.000000 15 H 5.144952 4.028118 4.150383 2.370174 0.000000 16 H 3.804561 3.477432 3.659022 3.025356 1.820386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614915 -0.075231 0.368541 2 6 0 1.698936 -0.985298 -0.572729 3 6 0 0.583406 1.024439 0.497196 4 6 0 -0.579944 1.022600 -0.504340 5 6 0 -1.606847 -0.081636 -0.376675 6 6 0 -1.709988 -0.965949 0.586927 7 1 0 2.371778 -0.065383 1.132269 8 1 0 2.496780 -1.700890 -0.577303 9 1 0 0.980118 -1.067367 -1.359571 10 1 0 0.190589 1.037056 1.509636 11 1 0 1.111253 1.968618 0.379214 12 1 0 -1.111665 1.964552 -0.385885 13 1 0 -0.185395 1.036701 -1.515957 14 1 0 -2.342414 -0.098338 -1.160846 15 1 0 -2.502125 -1.687823 0.590084 16 1 0 -1.011791 -1.020677 1.394835 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2876849 2.5528438 2.1543706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.4252958010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687030378 A.U. after 11 cycles Convg = 0.5758D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001958935 -0.001705687 0.000748966 2 6 0.001352814 0.002405605 -0.000473965 3 6 -0.001666468 -0.002883797 -0.000161447 4 6 0.001373263 0.001202181 0.002647111 5 6 0.001622632 -0.000158979 0.002176554 6 6 -0.000920923 -0.000481189 -0.002797818 7 1 -0.001523067 -0.001829108 0.000341991 8 1 0.001138582 0.000327615 -0.000952789 9 1 0.000559783 0.002454879 0.000910756 10 1 -0.000135977 0.000905794 -0.001476034 11 1 -0.000316813 -0.000448708 0.000369725 12 1 0.000237113 -0.000145404 0.000686833 13 1 0.000535932 0.000920805 -0.001397315 14 1 0.001111103 0.000269275 0.002060672 15 1 -0.000910981 0.000846981 -0.000883404 16 1 -0.000498058 -0.001680263 -0.001799835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883797 RMS 0.001365176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005747214 RMS 0.001657063 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.60D-01 RLast= 2.86D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00295 0.00633 0.00634 0.01566 0.01581 Eigenvalues --- 0.02875 0.02875 0.02877 0.02888 0.03538 Eigenvalues --- 0.03581 0.05306 0.05369 0.10124 0.10135 Eigenvalues --- 0.13318 0.13352 0.15691 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21776 0.22001 Eigenvalues --- 0.22002 0.22277 0.28818 0.31307 0.31350 Eigenvalues --- 0.31807 0.31841 0.31956 0.32019 0.33140 Eigenvalues --- 0.33258 0.33567 0.33603 0.33850 0.35666 Eigenvalues --- 0.57078 0.607431000.000001000.000001000.00000 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=-8.79141977D-04. Quartic linear search produced a step of -0.07983. Iteration 1 RMS(Cart)= 0.03982284 RMS(Int)= 0.00077050 Iteration 2 RMS(Cart)= 0.00120380 RMS(Int)= 0.00005175 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00005175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47927 0.00565 0.00432 0.00373 0.00806 2.48732 R2 2.85957 -0.00082 -0.00047 -0.00178 -0.00225 2.85732 R3 2.03198 0.00155 0.00448 -0.00142 0.00307 2.03505 R4 2.02531 0.00134 0.00443 -0.00198 0.00245 2.02776 R5 2.01994 0.00265 0.00448 0.00147 0.00595 2.02589 R6 2.90087 0.00117 0.00021 0.00346 0.00367 2.90454 R7 2.05233 0.00031 0.00444 -0.00476 -0.00032 2.05201 R8 2.05626 0.00047 0.00444 -0.00430 0.00014 2.05639 R9 2.85978 -0.00066 -0.00051 -0.00128 -0.00179 2.85799 R10 2.05627 0.00050 0.00439 -0.00417 0.00023 2.05650 R11 2.05210 0.00031 0.00449 -0.00484 -0.00036 2.05175 R12 2.47920 0.00575 0.00431 0.00390 0.00821 2.48741 R13 2.03202 0.00150 0.00447 -0.00153 0.00293 2.03495 R14 2.02527 0.00134 0.00441 -0.00194 0.00247 2.02774 R15 2.02050 0.00247 0.00440 0.00110 0.00550 2.02600 A1 2.22527 -0.00262 -0.00163 -0.00868 -0.01031 2.21496 A2 2.06105 0.00319 -0.00042 0.01686 0.01644 2.07749 A3 1.99629 -0.00056 0.00209 -0.00799 -0.00590 1.99039 A4 2.11050 0.00074 -0.00044 0.00479 0.00436 2.11486 A5 2.13924 -0.00004 -0.00001 -0.00023 -0.00024 2.13900 A6 2.03332 -0.00070 0.00045 -0.00464 -0.00419 2.02913 A7 2.04908 -0.00449 -0.00082 -0.02027 -0.02115 2.02792 A8 1.91161 0.00068 -0.00087 -0.00482 -0.00583 1.90578 A9 1.86573 0.00169 -0.00071 0.01211 0.01148 1.87721 A10 1.91147 0.00159 0.00002 0.00251 0.00233 1.91380 A11 1.87332 0.00116 0.00160 0.00660 0.00826 1.88158 A12 1.84051 -0.00024 0.00100 0.00731 0.00830 1.84880 A13 2.04889 -0.00435 -0.00070 -0.01968 -0.02044 2.02845 A14 1.87367 0.00109 0.00176 0.00569 0.00750 1.88117 A15 1.90967 0.00163 -0.00026 0.00364 0.00320 1.91287 A16 1.86594 0.00167 -0.00072 0.01173 0.01108 1.87702 A17 1.91199 0.00059 -0.00089 -0.00490 -0.00589 1.90609 A18 1.84182 -0.00025 0.00104 0.00672 0.00774 1.84955 A19 2.22326 -0.00230 -0.00149 -0.00756 -0.00906 2.21421 A20 1.99764 -0.00070 0.00196 -0.00835 -0.00639 1.99125 A21 2.06166 0.00301 -0.00042 0.01611 0.01569 2.07734 A22 2.11097 0.00070 -0.00046 0.00461 0.00415 2.11513 A23 2.13905 0.00003 0.00002 0.00012 0.00015 2.13919 A24 2.03303 -0.00073 0.00045 -0.00481 -0.00435 2.02868 D1 3.10758 -0.00002 0.00225 -0.00271 -0.00042 3.10716 D2 -0.05128 -0.00010 0.00381 -0.00862 -0.00477 -0.05606 D3 0.00474 -0.00020 0.00007 -0.00902 -0.00899 -0.00425 D4 3.12906 -0.00028 0.00162 -0.01493 -0.01334 3.11572 D5 0.10364 -0.00016 -0.00053 -0.02945 -0.03004 0.07360 D6 2.29708 -0.00098 -0.00191 -0.04668 -0.04850 2.24858 D7 -2.00028 -0.00004 -0.00153 -0.03418 -0.03567 -2.03595 D8 -3.07548 0.00008 0.00156 -0.02287 -0.02141 -3.09688 D9 -0.88204 -0.00074 0.00019 -0.04010 -0.03987 -0.92191 D10 1.10379 0.00020 0.00057 -0.02759 -0.02704 1.07675 D11 1.21809 -0.00076 -0.00563 0.06080 0.05520 1.27330 D12 -2.96473 -0.00062 -0.00567 0.06751 0.06184 -2.90289 D13 -0.97418 0.00047 -0.00364 0.08018 0.07657 -0.89761 D14 -0.97541 0.00050 -0.00381 0.08165 0.07785 -0.89756 D15 1.12495 0.00064 -0.00384 0.08835 0.08448 1.20944 D16 3.11550 0.00174 -0.00181 0.10103 0.09922 -3.06847 D17 -2.96514 -0.00063 -0.00586 0.06834 0.06247 -2.90267 D18 -0.86478 -0.00049 -0.00590 0.07504 0.06911 -0.79567 D19 1.12577 0.00061 -0.00386 0.08772 0.08384 1.20961 D20 0.14435 -0.00030 0.00010 -0.04429 -0.04424 0.10011 D21 -3.03646 -0.00005 0.00218 -0.03759 -0.03551 -3.07196 D22 -1.96007 -0.00015 -0.00117 -0.04791 -0.04904 -2.00911 D23 1.14231 0.00010 0.00091 -0.04121 -0.04031 1.10201 D24 2.33547 -0.00102 -0.00158 -0.05949 -0.06098 2.27449 D25 -0.84533 -0.00077 0.00050 -0.05279 -0.05225 -0.89758 D26 3.10632 -0.00004 0.00230 -0.00352 -0.00118 3.10514 D27 -0.05340 -0.00010 0.00400 -0.00880 -0.00477 -0.05816 D28 0.00519 -0.00022 0.00014 -0.00993 -0.00983 -0.00464 D29 3.12867 -0.00028 0.00184 -0.01522 -0.01342 3.11525 Item Value Threshold Converged? Maximum Force 0.005747 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.132488 0.001800 NO RMS Displacement 0.039635 0.001200 NO Predicted change in Energy=-4.972559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448199 -4.000713 -2.480884 2 6 0 0.461815 -3.135641 -2.875854 3 6 0 -1.315215 -3.906291 -1.245733 4 6 0 -1.177743 -2.619045 -0.417166 5 6 0 -1.786646 -1.370782 -1.015816 6 6 0 -2.507919 -1.292585 -2.114107 7 1 0 -0.603542 -4.896205 -3.058533 8 1 0 1.049349 -3.310688 -3.756530 9 1 0 0.646968 -2.215848 -2.357203 10 1 0 -2.354100 -4.050395 -1.526952 11 1 0 -1.061076 -4.745552 -0.601352 12 1 0 -1.658116 -2.789750 0.544289 13 1 0 -0.129900 -2.436291 -0.199334 14 1 0 -1.612172 -0.477286 -0.440640 15 1 0 -2.924922 -0.359060 -2.439737 16 1 0 -2.697191 -2.140848 -2.741839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316236 0.000000 3 C 1.512029 2.531607 0.000000 4 C 2.588469 3.000028 1.537018 0.000000 5 C 3.294602 3.410285 2.589192 1.512383 0.000000 6 C 3.422123 3.577210 3.001345 2.531495 1.316280 7 H 1.076900 2.065900 2.184640 3.534400 4.242762 8 H 2.084720 1.073047 3.500002 4.073041 4.395182 9 H 2.097721 1.072054 2.818356 2.693674 2.904467 10 H 2.131880 3.253565 1.085878 2.159677 2.786322 11 H 2.112592 3.175590 1.088197 2.137655 3.476680 12 H 3.475918 4.038704 2.137387 1.088253 2.112798 13 H 2.784637 2.828953 2.158894 1.085737 2.132313 14 H 4.234615 4.159152 3.534747 2.185500 1.076849 15 H 4.404258 4.401089 4.074267 3.500137 2.084900 16 H 2.930044 3.314648 2.695363 2.818067 2.097916 6 7 8 9 10 6 C 0.000000 7 H 4.183858 0.000000 8 H 4.407318 2.394392 0.000000 9 H 3.296183 3.039729 1.821731 0.000000 10 H 2.823814 2.474992 4.135414 3.614041 0.000000 11 H 4.037916 2.503951 4.058064 3.521340 1.735479 12 H 3.167134 4.304602 5.108698 3.749858 2.522629 13 H 3.260275 3.801385 3.848226 2.304022 3.052043 14 H 2.065809 5.234266 5.109501 3.435044 3.807576 15 H 1.073032 5.133946 5.122586 4.026521 3.845123 16 H 1.072111 3.475004 4.053972 3.367042 2.289112 11 12 13 14 15 11 H 0.000000 12 H 2.343952 0.000000 13 H 2.522181 1.735901 0.000000 14 H 4.306696 2.513898 2.468412 0.000000 15 H 5.108317 4.051847 4.140826 2.394510 0.000000 16 H 3.747405 3.507049 3.625273 3.039774 1.821509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605880 -0.074591 0.376196 2 6 0 1.684568 -0.971558 -0.583874 3 6 0 0.567443 1.015297 0.517704 4 6 0 -0.563695 1.013831 -0.522945 5 6 0 -1.600401 -0.078206 -0.381528 6 6 0 -1.693252 -0.957408 0.593652 7 1 0 2.357168 -0.067584 1.147709 8 1 0 2.482938 -1.688024 -0.610548 9 1 0 0.955424 -1.044509 -1.366387 10 1 0 0.144337 0.977669 1.517052 11 1 0 1.083010 1.971032 0.447467 12 1 0 -1.081213 1.968572 -0.452668 13 1 0 -0.139631 0.976687 -1.521752 14 1 0 -2.337823 -0.088487 -1.166198 15 1 0 -2.489654 -1.676053 0.619932 16 1 0 -0.977819 -1.013486 1.390165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2990567 2.5747272 2.1930658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.9388217787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687494926 A.U. after 10 cycles Convg = 0.9674D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001540993 0.000175914 -0.000607294 2 6 -0.001163198 -0.000459359 -0.000172190 3 6 -0.000456729 -0.000510390 0.000941446 4 6 0.000103412 -0.000630981 0.000925368 5 6 -0.001434568 0.000484151 -0.000769165 6 6 0.001207088 0.000227268 0.000506437 7 1 0.000552878 -0.000212221 -0.000079912 8 1 0.000094184 0.000115862 -0.000375894 9 1 0.000253469 -0.000223162 -0.000045143 10 1 -0.000233025 0.000266681 0.000159695 11 1 -0.000058126 -0.000264609 -0.000460834 12 1 0.000171490 0.000600831 0.000107466 13 1 0.000276113 -0.000268193 -0.000159410 14 1 -0.000601849 0.000207269 0.000157564 15 1 0.000021604 0.000313961 -0.000275304 16 1 -0.000273738 0.000176978 0.000147168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540993 RMS 0.000540440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001816623 RMS 0.000520893 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.34D-01 RLast= 2.75D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00309 0.00506 0.00633 0.01578 0.01583 Eigenvalues --- 0.02875 0.02875 0.02877 0.02972 0.03672 Eigenvalues --- 0.03676 0.05319 0.05459 0.09934 0.09961 Eigenvalues --- 0.13222 0.13343 0.15743 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.21834 0.21993 Eigenvalues --- 0.22003 0.24722 0.28882 0.31347 0.31754 Eigenvalues --- 0.31833 0.31944 0.32019 0.32808 0.33140 Eigenvalues --- 0.33261 0.33568 0.33741 0.33850 0.36404 Eigenvalues --- 0.57078 0.628471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.21398738D-04. Quartic linear search produced a step of -0.04213. Iteration 1 RMS(Cart)= 0.04574888 RMS(Int)= 0.00072275 Iteration 2 RMS(Cart)= 0.00111435 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48732 -0.00076 -0.00034 -0.00043 -0.00077 2.48656 R2 2.85732 0.00182 0.00009 0.00502 0.00512 2.86244 R3 2.03505 0.00014 -0.00013 -0.00019 -0.00032 2.03473 R4 2.02776 0.00034 -0.00010 0.00022 0.00012 2.02788 R5 2.02589 -0.00017 -0.00025 -0.00027 -0.00052 2.02537 R6 2.90454 0.00123 -0.00015 0.00498 0.00482 2.90937 R7 2.05201 0.00015 0.00001 -0.00108 -0.00106 2.05095 R8 2.05639 -0.00008 -0.00001 -0.00163 -0.00163 2.05476 R9 2.85799 0.00169 0.00008 0.00478 0.00486 2.86285 R10 2.05650 -0.00008 -0.00001 -0.00157 -0.00158 2.05492 R11 2.05175 0.00019 0.00002 -0.00097 -0.00096 2.05079 R12 2.48741 -0.00080 -0.00035 -0.00045 -0.00079 2.48662 R13 2.03495 0.00016 -0.00012 -0.00017 -0.00029 2.03466 R14 2.02774 0.00035 -0.00010 0.00025 0.00015 2.02788 R15 2.02600 -0.00018 -0.00023 -0.00039 -0.00062 2.02537 A1 2.21496 0.00089 0.00043 0.00154 0.00197 2.21693 A2 2.07749 -0.00082 -0.00069 0.00057 -0.00013 2.07736 A3 1.99039 -0.00006 0.00025 -0.00188 -0.00165 1.98874 A4 2.11486 0.00002 -0.00018 0.00144 0.00125 2.11612 A5 2.13900 0.00015 0.00001 0.00085 0.00086 2.13986 A6 2.02913 -0.00017 0.00018 -0.00228 -0.00211 2.02703 A7 2.02792 0.00116 0.00089 -0.00010 0.00079 2.02872 A8 1.90578 -0.00021 0.00025 -0.00170 -0.00145 1.90433 A9 1.87721 -0.00061 -0.00048 0.00033 -0.00016 1.87705 A10 1.91380 -0.00055 -0.00010 -0.00212 -0.00221 1.91160 A11 1.88158 0.00001 -0.00035 0.00312 0.00277 1.88435 A12 1.84880 0.00011 -0.00035 0.00069 0.00034 1.84915 A13 2.02845 0.00112 0.00086 -0.00010 0.00076 2.02921 A14 1.88117 0.00006 -0.00032 0.00338 0.00306 1.88423 A15 1.91287 -0.00051 -0.00013 -0.00160 -0.00173 1.91115 A16 1.87702 -0.00062 -0.00047 0.00012 -0.00036 1.87666 A17 1.90609 -0.00022 0.00025 -0.00198 -0.00173 1.90436 A18 1.84955 0.00009 -0.00033 0.00037 0.00005 1.84960 A19 2.21421 0.00102 0.00038 0.00242 0.00279 2.21699 A20 1.99125 -0.00018 0.00027 -0.00260 -0.00234 1.98891 A21 2.07734 -0.00083 -0.00066 0.00043 -0.00024 2.07710 A22 2.11513 -0.00002 -0.00017 0.00119 0.00101 2.11614 A23 2.13919 0.00017 -0.00001 0.00104 0.00104 2.14023 A24 2.02868 -0.00015 0.00018 -0.00223 -0.00205 2.02663 D1 3.10716 0.00024 0.00002 0.00884 0.00886 3.11603 D2 -0.05606 0.00029 0.00020 0.00865 0.00885 -0.04721 D3 -0.00425 0.00010 0.00038 -0.00100 -0.00063 -0.00487 D4 3.11572 0.00014 0.00056 -0.00120 -0.00064 3.11508 D5 0.07360 -0.00020 0.00127 -0.04738 -0.04611 0.02750 D6 2.24858 -0.00022 0.00204 -0.05173 -0.04969 2.19889 D7 -2.03595 -0.00052 0.00150 -0.05161 -0.05011 -2.08606 D8 -3.09688 -0.00007 0.00090 -0.03791 -0.03701 -3.13389 D9 -0.92191 -0.00010 0.00168 -0.04227 -0.04060 -0.96250 D10 1.07675 -0.00039 0.00114 -0.04215 -0.04101 1.03574 D11 1.27330 0.00003 -0.00233 -0.00517 -0.00749 1.26580 D12 -2.90289 0.00002 -0.00261 -0.00250 -0.00511 -2.90799 D13 -0.89761 -0.00010 -0.00323 -0.00106 -0.00429 -0.90189 D14 -0.89756 -0.00012 -0.00328 -0.00101 -0.00429 -0.90185 D15 1.20944 -0.00013 -0.00356 0.00165 -0.00190 1.20753 D16 -3.06847 -0.00026 -0.00418 0.00309 -0.00109 -3.06955 D17 -2.90267 0.00003 -0.00263 -0.00242 -0.00505 -2.90772 D18 -0.79567 0.00001 -0.00291 0.00025 -0.00266 -0.79833 D19 1.20961 -0.00011 -0.00353 0.00168 -0.00185 1.20777 D20 0.10011 -0.00025 0.00186 -0.05992 -0.05806 0.04205 D21 -3.07196 -0.00012 0.00150 -0.05002 -0.04852 -3.12048 D22 -2.00911 -0.00060 0.00207 -0.06433 -0.06226 -2.07137 D23 1.10201 -0.00047 0.00170 -0.05442 -0.05273 1.04928 D24 2.27449 -0.00027 0.00257 -0.06382 -0.06126 2.21323 D25 -0.89758 -0.00014 0.00220 -0.05392 -0.05172 -0.94930 D26 3.10514 0.00027 0.00005 0.00952 0.00957 3.11471 D27 -0.05816 0.00031 0.00020 0.00927 0.00948 -0.04869 D28 -0.00464 0.00012 0.00041 -0.00078 -0.00036 -0.00500 D29 3.11525 0.00015 0.00057 -0.00103 -0.00046 3.11479 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.175810 0.001800 NO RMS Displacement 0.045842 0.001200 NO Predicted change in Energy=-1.148175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451123 -4.008316 -2.471439 2 6 0 0.418967 -3.118354 -2.898423 3 6 0 -1.315060 -3.916793 -1.230606 4 6 0 -1.181006 -2.626434 -0.401582 5 6 0 -1.790605 -1.376770 -1.003091 6 6 0 -2.458038 -1.285889 -2.133473 7 1 0 -0.579525 -4.921689 -3.026967 8 1 0 1.001706 -3.289570 -3.783105 9 1 0 0.575709 -2.180476 -2.403928 10 1 0 -2.353789 -4.062631 -1.509319 11 1 0 -1.057229 -4.755942 -0.589010 12 1 0 -1.660299 -2.794370 0.559957 13 1 0 -0.133689 -2.442091 -0.185095 14 1 0 -1.657673 -0.492953 -0.402702 15 1 0 -2.872799 -0.352103 -2.461469 16 1 0 -2.604157 -2.122599 -2.787138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315828 0.000000 3 C 1.514737 2.534949 0.000000 4 C 2.593576 3.006013 1.539571 0.000000 5 C 3.297770 3.392286 2.594152 1.514952 0.000000 6 C 3.399050 3.495745 3.007196 2.535215 1.315861 7 H 1.076731 2.065315 2.185804 3.538732 4.257844 8 H 2.085132 1.073108 3.503721 4.079054 4.379986 9 H 2.097603 1.071778 2.822496 2.700799 2.864913 10 H 2.132783 3.241828 1.085315 2.159899 2.790572 11 H 2.114201 3.192841 1.087332 2.141321 3.482542 12 H 3.482116 4.048296 2.141294 1.087419 2.114163 13 H 2.789480 2.850423 2.159509 1.085230 2.132931 14 H 4.253611 4.175378 3.539137 2.186081 1.076694 15 H 4.385488 4.321897 4.080269 3.503980 2.085175 16 H 2.879435 3.184837 2.702535 2.823134 2.097845 6 7 8 9 10 6 C 0.000000 7 H 4.188817 0.000000 8 H 4.325026 2.394964 0.000000 9 H 3.174437 3.039241 1.820354 0.000000 10 H 2.847935 2.487820 4.126388 3.595106 0.000000 11 H 4.048320 2.489840 4.073291 3.548723 1.734565 12 H 3.188489 4.308083 5.117976 3.763138 2.524147 13 H 3.245856 3.797817 3.866913 2.344122 3.050995 14 H 2.065163 5.259550 5.130349 3.441022 3.801550 15 H 1.073109 5.143929 5.038573 3.903647 3.865744 16 H 1.071781 3.462882 3.918675 3.203395 2.336500 11 12 13 14 15 11 H 0.000000 12 H 2.351932 0.000000 13 H 2.523883 1.734861 0.000000 14 H 4.309097 2.494642 2.483751 0.000000 15 H 5.118221 4.069869 4.129486 2.394763 0.000000 16 H 3.762877 3.541919 3.602210 3.039262 1.820133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612888 -0.064220 0.348050 2 6 0 1.644467 -0.994078 -0.582417 3 6 0 0.578735 1.030896 0.508299 4 6 0 -0.575928 1.030946 -0.510049 5 6 0 -1.609878 -0.064874 -0.351285 6 6 0 -1.649882 -0.986604 0.586960 7 1 0 2.398877 -0.034065 1.083346 8 1 0 2.438315 -1.715043 -0.622118 9 1 0 0.880172 -1.091790 -1.327410 10 1 0 0.174655 0.993482 1.514892 11 1 0 1.095763 1.984158 0.429149 12 1 0 -1.093710 1.983806 -0.429799 13 1 0 -0.171404 0.994684 -1.516413 14 1 0 -2.388582 -0.042202 -1.094506 15 1 0 -2.443444 -1.707969 0.625117 16 1 0 -0.893054 -1.077455 1.340399 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2391531 2.6297597 2.1933509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 224.0834123147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687616471 A.U. after 11 cycles Convg = 0.1747D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174400 0.000023980 0.000337189 2 6 -0.000203203 -0.000160988 -0.000045899 3 6 0.000542255 0.000948422 0.000155867 4 6 -0.000540588 -0.000435511 -0.000876122 5 6 -0.000290975 -0.000386508 0.000055585 6 6 0.000257630 0.000106863 0.000158682 7 1 0.000492639 -0.000344709 -0.000121696 8 1 0.000087574 -0.000225786 -0.000345265 9 1 0.000080634 -0.000141461 0.000207094 10 1 -0.000807210 0.000274814 -0.000174018 11 1 0.000216527 -0.000332701 0.000062788 12 1 -0.000208596 0.000150959 0.000280650 13 1 0.000878523 -0.000061538 -0.000168903 14 1 -0.000524675 0.000318186 0.000225055 15 1 -0.000026931 0.000426460 0.000043570 16 1 -0.000128005 -0.000160482 0.000205422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948422 RMS 0.000359662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001553450 RMS 0.000443581 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.06D+00 RLast= 1.77D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00116 0.00631 0.00797 0.01578 0.01816 Eigenvalues --- 0.02875 0.02876 0.02894 0.02931 0.03673 Eigenvalues --- 0.04309 0.05313 0.05456 0.09943 0.09977 Eigenvalues --- 0.13224 0.13360 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16121 0.16201 0.21993 0.21999 Eigenvalues --- 0.22194 0.28123 0.29489 0.31352 0.31564 Eigenvalues --- 0.31811 0.31839 0.32017 0.33018 0.33141 Eigenvalues --- 0.33349 0.33569 0.33839 0.33870 0.36156 Eigenvalues --- 0.57078 0.629041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.98798249D-04. Quartic linear search produced a step of 0.05964. Iteration 1 RMS(Cart)= 0.05691689 RMS(Int)= 0.00127366 Iteration 2 RMS(Cart)= 0.00246593 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48656 -0.00032 -0.00005 0.00186 0.00181 2.48837 R2 2.86244 0.00039 0.00031 0.00729 0.00759 2.87003 R3 2.03473 0.00030 -0.00002 0.00262 0.00260 2.03733 R4 2.02788 0.00037 0.00001 0.00323 0.00323 2.03111 R5 2.02537 -0.00002 -0.00003 0.00219 0.00216 2.02752 R6 2.90937 -0.00013 0.00029 0.00702 0.00731 2.91668 R7 2.05095 0.00078 -0.00006 0.00224 0.00218 2.05313 R8 2.05476 0.00035 -0.00010 0.00028 0.00018 2.05494 R9 2.86285 0.00026 0.00029 0.00667 0.00696 2.86981 R10 2.05492 0.00032 -0.00009 0.00028 0.00018 2.05511 R11 2.05079 0.00080 -0.00006 0.00246 0.00240 2.05319 R12 2.48662 -0.00038 -0.00005 0.00177 0.00172 2.48834 R13 2.03466 0.00032 -0.00002 0.00269 0.00268 2.03733 R14 2.02788 0.00037 0.00001 0.00326 0.00327 2.03116 R15 2.02537 0.00002 -0.00004 0.00201 0.00197 2.02734 A1 2.21693 0.00064 0.00012 0.00218 0.00230 2.21923 A2 2.07736 -0.00064 -0.00001 0.00053 0.00052 2.07787 A3 1.98874 0.00000 -0.00010 -0.00267 -0.00277 1.98597 A4 2.11612 -0.00019 0.00007 0.00152 0.00159 2.11771 A5 2.13986 -0.00002 0.00005 0.00096 0.00101 2.14087 A6 2.02703 0.00022 -0.00013 -0.00240 -0.00253 2.02450 A7 2.02872 0.00155 0.00005 0.00243 0.00248 2.03120 A8 1.90433 -0.00005 -0.00009 0.00043 0.00034 1.90468 A9 1.87705 -0.00092 -0.00001 -0.00555 -0.00556 1.87149 A10 1.91160 -0.00073 -0.00013 -0.00380 -0.00393 1.90766 A11 1.88435 -0.00026 0.00017 0.00322 0.00338 1.88774 A12 1.84915 0.00031 0.00002 0.00348 0.00350 1.85265 A13 2.02921 0.00145 0.00005 0.00213 0.00218 2.03139 A14 1.88423 -0.00023 0.00018 0.00364 0.00383 1.88806 A15 1.91115 -0.00068 -0.00010 -0.00276 -0.00286 1.90828 A16 1.87666 -0.00089 -0.00002 -0.00580 -0.00583 1.87084 A17 1.90436 -0.00002 -0.00010 0.00008 -0.00002 1.90435 A18 1.84960 0.00029 0.00000 0.00284 0.00284 1.85244 A19 2.21699 0.00057 0.00017 0.00336 0.00353 2.22052 A20 1.98891 0.00000 -0.00014 -0.00380 -0.00395 1.98496 A21 2.07710 -0.00057 -0.00001 0.00051 0.00049 2.07760 A22 2.11614 -0.00019 0.00006 0.00118 0.00124 2.11738 A23 2.14023 -0.00006 0.00006 0.00106 0.00112 2.14134 A24 2.02663 0.00025 -0.00012 -0.00215 -0.00228 2.02435 D1 3.11603 -0.00007 0.00053 0.00705 0.00759 3.12361 D2 -0.04721 0.00010 0.00053 0.01210 0.01263 -0.03458 D3 -0.00487 0.00013 -0.00004 0.00403 0.00399 -0.00088 D4 3.11508 0.00030 -0.00004 0.00907 0.00903 3.12411 D5 0.02750 0.00002 -0.00275 -0.06806 -0.07081 -0.04331 D6 2.19889 0.00017 -0.00296 -0.07098 -0.07394 2.12494 D7 -2.08606 0.00003 -0.00299 -0.06960 -0.07258 -2.15864 D8 -3.13389 -0.00018 -0.00221 -0.06513 -0.06734 3.08195 D9 -0.96250 -0.00002 -0.00242 -0.06806 -0.07048 -1.03298 D10 1.03574 -0.00017 -0.00245 -0.06668 -0.06912 0.96662 D11 1.26580 0.00084 -0.00045 0.09466 0.09421 1.36002 D12 -2.90799 0.00047 -0.00030 0.09134 0.09104 -2.81696 D13 -0.90189 0.00033 -0.00026 0.09523 0.09497 -0.80692 D14 -0.90185 0.00033 -0.00026 0.09541 0.09515 -0.80671 D15 1.20753 -0.00004 -0.00011 0.09209 0.09197 1.29951 D16 -3.06955 -0.00018 -0.00006 0.09597 0.09591 -2.97364 D17 -2.90772 0.00048 -0.00030 0.09154 0.09124 -2.81648 D18 -0.79833 0.00012 -0.00016 0.08822 0.08806 -0.71027 D19 1.20777 -0.00002 -0.00011 0.09211 0.09200 1.29977 D20 0.04205 -0.00002 -0.00346 -0.09236 -0.09582 -0.05377 D21 -3.12048 -0.00021 -0.00289 -0.08823 -0.09112 3.07158 D22 -2.07137 -0.00001 -0.00371 -0.09406 -0.09777 -2.16914 D23 1.04928 -0.00020 -0.00314 -0.08993 -0.09308 0.95620 D24 2.21323 0.00013 -0.00365 -0.09439 -0.09804 2.11519 D25 -0.94930 -0.00005 -0.00308 -0.09026 -0.09335 -1.04265 D26 3.11471 -0.00005 0.00057 0.00853 0.00910 3.12381 D27 -0.04869 0.00011 0.00057 0.01357 0.01414 -0.03455 D28 -0.00500 0.00013 -0.00002 0.00425 0.00423 -0.00077 D29 3.11479 0.00030 -0.00003 0.00929 0.00926 3.12405 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.182183 0.001800 NO RMS Displacement 0.057891 0.001200 NO Predicted change in Energy=-1.751341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425698 -4.038354 -2.462100 2 6 0 0.435519 -3.150548 -2.913801 3 6 0 -1.322240 -3.908861 -1.243059 4 6 0 -1.168551 -2.616795 -0.412909 5 6 0 -1.829386 -1.370508 -0.975336 6 6 0 -2.471195 -1.256455 -2.119434 7 1 0 -0.525662 -4.980073 -2.977357 8 1 0 1.037851 -3.347482 -3.781931 9 1 0 0.570661 -2.189770 -2.455767 10 1 0 -2.358731 -4.017176 -1.550252 11 1 0 -1.108825 -4.755529 -0.594903 12 1 0 -1.598081 -2.792358 0.570642 13 1 0 -0.113020 -2.417134 -0.250203 14 1 0 -1.754080 -0.510486 -0.329571 15 1 0 -2.919210 -0.326291 -2.418369 16 1 0 -2.567961 -2.069162 -2.813041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316787 0.000000 3 C 1.518755 2.540893 0.000000 4 C 2.602277 3.018675 1.543439 0.000000 5 C 3.361280 3.472173 2.602327 1.518636 0.000000 6 C 3.469934 3.559156 3.020495 2.541581 1.316771 7 H 1.078109 2.067624 2.188566 3.546094 4.328596 8 H 2.088357 1.074819 3.511559 4.092973 4.472857 9 H 2.100008 1.072918 2.830019 2.716704 2.936510 10 H 2.137413 3.227715 1.086469 2.161283 2.759635 11 H 2.113629 3.215315 1.087427 2.147294 3.481709 12 H 3.482027 4.050330 2.147598 1.087516 2.113103 13 H 2.760182 2.816655 2.161764 1.086501 2.137091 14 H 4.331066 4.294475 3.545405 2.187767 1.078111 15 H 4.472016 4.413172 4.094688 3.511849 2.088169 16 H 2.930899 3.193813 2.720507 2.831763 2.100183 6 7 8 9 10 6 C 0.000000 7 H 4.287944 0.000000 8 H 4.410181 2.399431 0.000000 9 H 3.199544 3.042988 1.821338 0.000000 10 H 2.821028 2.514745 4.118938 3.569413 0.000000 11 H 4.052624 2.463044 4.092427 3.587005 1.737850 12 H 3.218358 4.304007 5.118710 3.771698 2.564558 13 H 3.225242 3.765142 3.829249 2.320264 3.048521 14 H 2.067446 5.338257 5.268986 3.570032 3.761986 15 H 1.074841 5.263005 5.161902 3.956407 3.832805 16 H 1.072822 3.559689 3.946483 3.161192 2.330916 11 12 13 14 15 11 H 0.000000 12 H 2.334932 0.000000 13 H 2.564866 1.737811 0.000000 14 H 4.301993 2.457978 2.516880 0.000000 15 H 5.120612 4.094026 4.116706 2.398861 0.000000 16 H 3.777007 3.593464 3.565944 3.042942 1.821192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644625 -0.044605 -0.344321 2 6 0 -1.686533 -0.990267 0.571045 3 6 0 -0.570303 1.014345 -0.520604 4 6 0 0.569919 1.014273 0.519635 5 6 0 1.645909 -0.042530 0.341675 6 6 0 1.685457 -0.993812 -0.567932 7 1 0 -2.449654 0.029699 -1.057570 8 1 0 -2.505130 -1.685071 0.619855 9 1 0 -0.909848 -1.126765 1.298562 10 1 0 -0.146876 0.929457 -1.517558 11 1 0 -1.063407 1.982810 -0.482889 12 1 0 1.062112 1.983364 0.483589 13 1 0 0.147222 0.927164 1.516743 14 1 0 2.455281 0.038933 1.049208 15 1 0 2.506353 -1.685902 -0.617186 16 1 0 0.905001 -1.138109 -1.289745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3244160 2.5480316 2.1406153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.1269692365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687630513 A.U. after 13 cycles Convg = 0.1868D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875200 0.000784935 0.000656162 2 6 -0.000190635 -0.000155847 -0.000035738 3 6 0.001235274 0.001573003 -0.000498781 4 6 -0.000976333 -0.000089494 -0.001777267 5 6 0.000817178 -0.000915704 -0.000178996 6 6 0.000165608 0.000086378 0.000170658 7 1 0.000327827 0.000799341 0.000078459 8 1 -0.000666615 -0.000298408 0.000762202 9 1 -0.000475734 -0.000565897 -0.000036038 10 1 0.000154888 -0.000277297 0.000059095 11 1 -0.000025906 0.000213522 0.000199024 12 1 0.000054346 -0.000354308 -0.000188483 13 1 -0.000205827 0.000042582 0.000276469 14 1 -0.000220623 -0.000324117 -0.000784911 15 1 0.000472558 -0.000631004 0.000710788 16 1 0.000409195 0.000112315 0.000587356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777267 RMS 0.000597862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002321312 RMS 0.000717781 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 8.02D-02 RLast= 4.03D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00168 0.00630 0.00779 0.01580 0.01797 Eigenvalues --- 0.02875 0.02876 0.02893 0.02925 0.03668 Eigenvalues --- 0.04335 0.05310 0.05449 0.09962 0.10012 Eigenvalues --- 0.13233 0.13722 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16116 0.16530 0.22000 0.22012 Eigenvalues --- 0.22211 0.28983 0.29541 0.31351 0.31804 Eigenvalues --- 0.31836 0.32017 0.32954 0.33140 0.33332 Eigenvalues --- 0.33569 0.33710 0.33853 0.35817 0.38791 Eigenvalues --- 0.57078 0.627891000.000001000.000001000.00000 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=-3.79605778D-05. Quartic linear search produced a step of -0.47808. Iteration 1 RMS(Cart)= 0.02482846 RMS(Int)= 0.00014734 Iteration 2 RMS(Cart)= 0.00024031 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48837 -0.00180 -0.00087 -0.00170 -0.00256 2.48580 R2 2.87003 -0.00230 -0.00363 -0.00219 -0.00582 2.86421 R3 2.03733 -0.00077 -0.00125 -0.00054 -0.00178 2.03555 R4 2.03111 -0.00093 -0.00155 -0.00061 -0.00216 2.02896 R5 2.02752 -0.00058 -0.00103 -0.00068 -0.00171 2.02581 R6 2.91668 -0.00232 -0.00349 -0.00331 -0.00680 2.90988 R7 2.05313 -0.00014 -0.00104 0.00105 0.00001 2.05314 R8 2.05494 -0.00005 -0.00009 0.00027 0.00018 2.05512 R9 2.86981 -0.00227 -0.00333 -0.00241 -0.00574 2.86407 R10 2.05511 -0.00013 -0.00009 0.00009 0.00001 2.05511 R11 2.05319 -0.00015 -0.00115 0.00110 -0.00005 2.05314 R12 2.48834 -0.00182 -0.00082 -0.00178 -0.00260 2.48574 R13 2.03733 -0.00074 -0.00128 -0.00046 -0.00174 2.03560 R14 2.03116 -0.00094 -0.00156 -0.00061 -0.00218 2.02898 R15 2.02734 -0.00050 -0.00094 -0.00054 -0.00148 2.02586 A1 2.21923 -0.00056 -0.00110 0.00020 -0.00090 2.21832 A2 2.07787 -0.00013 -0.00025 -0.00191 -0.00217 2.07571 A3 1.98597 0.00069 0.00132 0.00167 0.00299 1.98897 A4 2.11771 -0.00036 -0.00076 -0.00141 -0.00217 2.11554 A5 2.14087 -0.00026 -0.00048 -0.00078 -0.00126 2.13961 A6 2.02450 0.00062 0.00121 0.00222 0.00343 2.02793 A7 2.03120 -0.00091 -0.00119 0.00113 -0.00006 2.03114 A8 1.90468 -0.00011 -0.00016 0.00024 0.00007 1.90475 A9 1.87149 0.00078 0.00266 -0.00097 0.00169 1.87318 A10 1.90766 0.00059 0.00188 -0.00011 0.00177 1.90943 A11 1.88774 -0.00014 -0.00162 -0.00121 -0.00283 1.88491 A12 1.85265 -0.00016 -0.00167 0.00089 -0.00078 1.85187 A13 2.03139 -0.00104 -0.00104 0.00053 -0.00051 2.03088 A14 1.88806 -0.00016 -0.00183 -0.00125 -0.00309 1.88497 A15 1.90828 0.00060 0.00137 0.00008 0.00145 1.90974 A16 1.87084 0.00088 0.00279 -0.00054 0.00224 1.87308 A17 1.90435 -0.00003 0.00001 0.00047 0.00048 1.90483 A18 1.85244 -0.00018 -0.00136 0.00070 -0.00065 1.85179 A19 2.22052 -0.00087 -0.00169 -0.00047 -0.00216 2.21836 A20 1.98496 0.00090 0.00189 0.00202 0.00390 1.98887 A21 2.07760 -0.00003 -0.00024 -0.00158 -0.00182 2.07578 A22 2.11738 -0.00031 -0.00059 -0.00129 -0.00188 2.11550 A23 2.14134 -0.00036 -0.00053 -0.00121 -0.00174 2.13960 A24 2.02435 0.00067 0.00109 0.00253 0.00362 2.02797 D1 3.12361 -0.00005 -0.00363 -0.00169 -0.00531 3.11830 D2 -0.03458 -0.00010 -0.00604 0.00079 -0.00524 -0.03982 D3 -0.00088 -0.00010 -0.00191 0.00162 -0.00029 -0.00117 D4 3.12411 -0.00015 -0.00432 0.00410 -0.00022 3.12389 D5 -0.04331 -0.00018 0.03385 -0.01976 0.01409 -0.02922 D6 2.12494 -0.00016 0.03535 -0.01886 0.01650 2.14144 D7 -2.15864 0.00001 0.03470 -0.01820 0.01650 -2.14214 D8 3.08195 -0.00014 0.03220 -0.02296 0.00924 3.09119 D9 -1.03298 -0.00012 0.03370 -0.02205 0.01164 -1.02134 D10 0.96662 0.00005 0.03305 -0.02139 0.01165 0.97827 D11 1.36002 -0.00069 -0.04504 0.00562 -0.03942 1.32060 D12 -2.81696 -0.00038 -0.04352 0.00431 -0.03921 -2.85617 D13 -0.80692 -0.00036 -0.04540 0.00451 -0.04089 -0.84782 D14 -0.80671 -0.00036 -0.04549 0.00454 -0.04095 -0.84766 D15 1.29951 -0.00004 -0.04397 0.00322 -0.04075 1.25876 D16 -2.97364 -0.00003 -0.04585 0.00342 -0.04243 -3.01607 D17 -2.81648 -0.00040 -0.04362 0.00419 -0.03943 -2.85591 D18 -0.71027 -0.00009 -0.04210 0.00288 -0.03922 -0.74949 D19 1.29977 -0.00007 -0.04398 0.00308 -0.04090 1.25886 D20 -0.05377 -0.00016 0.04581 -0.02402 0.02179 -0.03198 D21 3.07158 -0.00011 0.04356 -0.02655 0.01702 3.08860 D22 -2.16914 0.00007 0.04674 -0.02233 0.02441 -2.14473 D23 0.95620 0.00012 0.04450 -0.02486 0.01964 0.97584 D24 2.11519 -0.00016 0.04687 -0.02311 0.02377 2.13895 D25 -1.04265 -0.00011 0.04463 -0.02563 0.01899 -1.02366 D26 3.12381 -0.00004 -0.00435 -0.00100 -0.00534 3.11847 D27 -0.03455 -0.00007 -0.00676 0.00179 -0.00496 -0.03951 D28 -0.00077 -0.00010 -0.00202 0.00162 -0.00041 -0.00118 D29 3.12405 -0.00013 -0.00443 0.00441 -0.00002 3.12403 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.063919 0.001800 NO RMS Displacement 0.024760 0.001200 NO Predicted change in Energy=-8.230303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438837 -4.026449 -2.463291 2 6 0 0.413876 -3.132074 -2.914215 3 6 0 -1.319837 -3.912052 -1.235277 4 6 0 -1.173773 -2.622665 -0.406268 5 6 0 -1.812645 -1.375435 -0.983589 6 6 0 -2.448646 -1.267598 -2.129948 7 1 0 -0.536724 -4.963101 -2.986154 8 1 0 1.008967 -3.321473 -3.787588 9 1 0 0.546920 -2.175296 -2.449362 10 1 0 -2.358371 -4.036459 -1.529209 11 1 0 -1.086082 -4.755138 -0.589309 12 1 0 -1.625151 -2.796430 0.567776 13 1 0 -0.120793 -2.430083 -0.220342 14 1 0 -1.731929 -0.508854 -0.348874 15 1 0 -2.885386 -0.336524 -2.438444 16 1 0 -2.550198 -2.087349 -2.813296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315431 0.000000 3 C 1.515673 2.536327 0.000000 4 C 2.596552 3.011631 1.539841 0.000000 5 C 3.332378 3.430815 2.596273 1.515599 0.000000 6 C 3.429534 3.505050 3.011276 2.536253 1.315396 7 H 1.077165 2.064334 2.187130 3.541085 4.302277 8 H 2.084920 1.073679 3.505196 4.084851 4.428427 9 H 2.097303 1.072014 2.824023 2.708349 2.890642 10 H 2.134765 3.228236 1.086474 2.159416 2.770661 11 H 2.112279 3.207709 1.087525 2.142109 3.479331 12 H 3.479606 4.049018 2.142156 1.087520 2.112135 13 H 2.771346 2.834715 2.159637 1.086473 2.134757 14 H 4.303060 4.250498 3.540803 2.187014 1.077191 15 H 4.427388 4.350470 4.084477 3.505110 2.084877 16 H 2.887985 3.144419 2.708038 2.823985 2.097292 6 7 8 9 10 6 C 0.000000 7 H 4.247973 0.000000 8 H 4.349857 2.392990 0.000000 9 H 3.146324 3.038797 1.821554 0.000000 10 H 2.834718 2.509931 4.117093 3.570900 0.000000 11 H 4.048837 2.467774 4.083334 3.575203 1.737421 12 H 3.208300 4.302273 5.116976 3.769194 2.544136 13 H 3.227517 3.773446 3.846580 2.340787 3.049644 14 H 2.064364 5.312633 5.219970 3.518840 3.772216 15 H 1.073690 5.217414 5.088820 3.893832 3.846292 16 H 1.072039 3.514812 3.891011 3.119667 2.341945 11 12 13 14 15 11 H 0.000000 12 H 2.337943 0.000000 13 H 2.544366 1.737364 0.000000 14 H 4.301843 2.466709 2.510657 0.000000 15 H 5.116731 4.083710 4.116544 2.393002 0.000000 16 H 3.769198 3.576333 3.569717 3.038846 1.821607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631368 -0.048707 -0.338002 2 6 0 -1.656843 -0.996997 0.573292 3 6 0 -0.574651 1.023809 -0.512140 4 6 0 0.575331 1.023783 0.511897 5 6 0 1.631865 -0.048734 0.337314 6 6 0 1.655669 -0.998523 -0.572412 7 1 0 -2.442016 0.017162 -1.044256 8 1 0 -2.467578 -1.699147 0.623087 9 1 0 -0.873968 -1.126287 1.294128 10 1 0 -0.164040 0.959530 -1.515979 11 1 0 -1.077315 1.986372 -0.452892 12 1 0 1.078144 1.986262 0.452631 13 1 0 0.165022 0.959526 1.515860 14 1 0 2.443882 0.018480 1.041907 15 1 0 2.466422 -1.700641 -0.622598 16 1 0 0.871432 -1.129046 -1.291582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2872997 2.6025730 2.1671178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.7904815716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687713277 A.U. after 10 cycles Convg = 0.6715D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487529 -0.000382644 0.000590950 2 6 0.000544641 0.000360723 -0.000210619 3 6 0.000407126 0.000357878 -0.000295892 4 6 -0.000304536 0.000142394 -0.000531426 5 6 0.000355291 -0.000357881 0.000726297 6 6 -0.000492613 0.000091021 -0.000556803 7 1 0.000003853 0.000063538 -0.000075965 8 1 -0.000089872 -0.000075689 0.000035313 9 1 -0.000108356 -0.000048877 0.000001017 10 1 -0.000022328 -0.000046559 0.000095220 11 1 -0.000065602 -0.000060466 0.000017228 12 1 0.000055427 -0.000023022 0.000068567 13 1 0.000005266 -0.000073031 0.000076130 14 1 0.000019831 0.000038704 -0.000115497 15 1 0.000072800 -0.000016668 0.000098138 16 1 0.000106601 0.000030577 0.000077340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726297 RMS 0.000268143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000492365 RMS 0.000124651 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 4.11D-01 Eigenvalues --- 0.00183 0.00631 0.00922 0.01577 0.01794 Eigenvalues --- 0.02875 0.02876 0.02897 0.02948 0.03667 Eigenvalues --- 0.04381 0.05314 0.05455 0.09957 0.10006 Eigenvalues --- 0.13233 0.13848 0.15874 0.15999 0.16000 Eigenvalues --- 0.16003 0.16006 0.16138 0.21999 0.22024 Eigenvalues --- 0.22222 0.28451 0.29435 0.31353 0.31804 Eigenvalues --- 0.31837 0.32017 0.32646 0.33140 0.33297 Eigenvalues --- 0.33480 0.33569 0.33852 0.35208 0.38544 Eigenvalues --- 0.57078 0.660141000.000001000.000001000.00000 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=-5.46320273D-06. Quartic linear search produced a step of -0.01904. Iteration 1 RMS(Cart)= 0.00337977 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48580 0.00044 0.00005 0.00066 0.00071 2.48651 R2 2.86421 -0.00035 0.00011 -0.00140 -0.00129 2.86291 R3 2.03555 -0.00002 0.00003 -0.00011 -0.00007 2.03547 R4 2.02896 -0.00007 0.00004 -0.00026 -0.00022 2.02874 R5 2.02581 -0.00006 0.00003 -0.00016 -0.00013 2.02569 R6 2.90988 -0.00024 0.00013 -0.00112 -0.00099 2.90889 R7 2.05314 0.00000 0.00000 -0.00005 -0.00005 2.05309 R8 2.05512 0.00004 0.00000 0.00020 0.00020 2.05532 R9 2.86407 -0.00029 0.00011 -0.00120 -0.00109 2.86298 R10 2.05511 0.00004 0.00000 0.00019 0.00019 2.05531 R11 2.05314 0.00001 0.00000 -0.00005 -0.00005 2.05309 R12 2.48574 0.00049 0.00005 0.00074 0.00079 2.48653 R13 2.03560 -0.00004 0.00003 -0.00015 -0.00012 2.03547 R14 2.02898 -0.00007 0.00004 -0.00028 -0.00024 2.02874 R15 2.02586 -0.00008 0.00003 -0.00022 -0.00020 2.02566 A1 2.21832 0.00009 0.00002 0.00017 0.00019 2.21851 A2 2.07571 -0.00012 0.00004 -0.00069 -0.00065 2.07506 A3 1.98897 0.00003 -0.00006 0.00054 0.00048 1.98945 A4 2.11554 -0.00008 0.00004 -0.00056 -0.00052 2.11502 A5 2.13961 -0.00005 0.00002 -0.00033 -0.00031 2.13930 A6 2.02793 0.00013 -0.00007 0.00085 0.00079 2.02872 A7 2.03114 0.00017 0.00000 0.00057 0.00057 2.03172 A8 1.90475 0.00004 0.00000 0.00066 0.00066 1.90540 A9 1.87318 -0.00010 -0.00003 -0.00007 -0.00010 1.87308 A10 1.90943 -0.00010 -0.00003 0.00001 -0.00002 1.90941 A11 1.88491 -0.00001 0.00005 -0.00018 -0.00013 1.88478 A12 1.85187 -0.00003 0.00001 -0.00119 -0.00117 1.85069 A13 2.03088 0.00024 0.00001 0.00086 0.00087 2.03175 A14 1.88497 -0.00004 0.00006 -0.00032 -0.00026 1.88472 A15 1.90974 -0.00013 -0.00003 -0.00031 -0.00034 1.90940 A16 1.87308 -0.00010 -0.00004 0.00014 0.00010 1.87318 A17 1.90483 0.00003 -0.00001 0.00056 0.00055 1.90538 A18 1.85179 -0.00001 0.00001 -0.00115 -0.00113 1.85065 A19 2.21836 0.00010 0.00004 0.00015 0.00019 2.21855 A20 1.98887 0.00004 -0.00007 0.00067 0.00060 1.98946 A21 2.07578 -0.00014 0.00003 -0.00080 -0.00077 2.07501 A22 2.11550 -0.00008 0.00004 -0.00052 -0.00049 2.11501 A23 2.13960 -0.00005 0.00003 -0.00034 -0.00031 2.13930 A24 2.02797 0.00012 -0.00007 0.00083 0.00076 2.02873 D1 3.11830 0.00002 0.00010 0.00113 0.00123 3.11953 D2 -0.03982 -0.00005 0.00010 -0.00133 -0.00123 -0.04105 D3 -0.00117 0.00001 0.00001 -0.00044 -0.00043 -0.00160 D4 3.12389 -0.00006 0.00000 -0.00290 -0.00289 3.12100 D5 -0.02922 0.00001 -0.00027 0.00284 0.00257 -0.02665 D6 2.14144 0.00005 -0.00031 0.00384 0.00353 2.14497 D7 -2.14214 -0.00001 -0.00031 0.00275 0.00243 -2.13970 D8 3.09119 0.00002 -0.00018 0.00433 0.00415 3.09534 D9 -1.02134 0.00006 -0.00022 0.00534 0.00511 -1.01623 D10 0.97827 0.00000 -0.00022 0.00424 0.00402 0.98228 D11 1.32060 0.00012 0.00075 0.00016 0.00091 1.32151 D12 -2.85617 0.00012 0.00075 0.00069 0.00143 -2.85473 D13 -0.84782 0.00001 0.00078 -0.00100 -0.00022 -0.84804 D14 -0.84766 0.00001 0.00078 -0.00118 -0.00040 -0.84806 D15 1.25876 0.00001 0.00078 -0.00065 0.00012 1.25889 D16 -3.01607 -0.00010 0.00081 -0.00234 -0.00153 -3.01760 D17 -2.85591 0.00010 0.00075 0.00032 0.00107 -2.85484 D18 -0.74949 0.00010 0.00075 0.00084 0.00159 -0.74790 D19 1.25886 -0.00001 0.00078 -0.00084 -0.00007 1.25880 D20 -0.03198 0.00002 -0.00041 0.00507 0.00465 -0.02733 D21 3.08860 0.00003 -0.00032 0.00645 0.00612 3.09472 D22 -2.14473 0.00000 -0.00046 0.00479 0.00433 -2.14040 D23 0.97584 0.00000 -0.00037 0.00617 0.00580 0.98164 D24 2.13895 0.00005 -0.00045 0.00578 0.00533 2.14428 D25 -1.02366 0.00006 -0.00036 0.00716 0.00680 -1.01686 D26 3.11847 0.00002 0.00010 0.00104 0.00114 3.11961 D27 -0.03951 -0.00005 0.00009 -0.00156 -0.00146 -0.04098 D28 -0.00118 0.00001 0.00001 -0.00042 -0.00041 -0.00159 D29 3.12403 -0.00006 0.00000 -0.00301 -0.00301 3.12102 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.013994 0.001800 NO RMS Displacement 0.003379 0.001200 NO Predicted change in Energy=-2.755766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437704 -4.026515 -2.463104 2 6 0 0.417801 -3.133566 -2.912656 3 6 0 -1.319253 -3.911319 -1.236404 4 6 0 -1.174242 -2.622241 -0.407704 5 6 0 -1.813041 -1.375201 -0.984002 6 6 0 -2.453395 -1.267522 -2.128430 7 1 0 -0.537999 -4.961643 -2.988155 8 1 0 1.012120 -3.323712 -3.786250 9 1 0 0.551689 -2.177196 -2.447361 10 1 0 -2.357681 -4.036554 -1.530258 11 1 0 -1.086187 -4.754292 -0.589866 12 1 0 -1.625419 -2.796678 0.566427 13 1 0 -0.121424 -2.429945 -0.220709 14 1 0 -1.727650 -0.507304 -0.351811 15 1 0 -2.888622 -0.335679 -2.436301 16 1 0 -2.557603 -2.087613 -2.810806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 C 1.514988 2.536154 0.000000 4 C 2.595986 3.011783 1.539316 0.000000 5 C 3.332981 3.433397 2.596041 1.515022 0.000000 6 C 3.433230 3.512962 3.011919 2.536216 1.315813 7 H 1.077127 2.064248 2.186817 3.540669 4.301736 8 H 2.084860 1.073563 3.504611 4.084950 4.430669 9 H 2.097410 1.071947 2.823832 2.708709 2.894230 10 H 2.134622 3.229506 1.086447 2.158920 2.770889 11 H 2.111684 3.206882 1.087628 2.141630 3.478781 12 H 3.478681 4.048735 2.141580 1.087621 2.111783 13 H 2.770812 2.834153 2.158911 1.086449 2.134636 14 H 4.301903 4.249487 3.540708 2.186857 1.077127 15 H 4.430574 4.357467 4.085080 3.504663 2.084863 16 H 2.893823 3.155539 2.708903 2.823900 2.097407 6 7 8 9 10 6 C 0.000000 7 H 4.249048 0.000000 8 H 4.357303 2.392204 0.000000 9 H 3.155909 3.038589 1.821845 0.000000 10 H 2.834521 2.508485 4.117427 3.572496 0.000000 11 H 4.048952 2.468866 4.082442 3.574123 1.736716 12 H 3.207198 4.301699 5.116657 3.769148 2.543539 13 H 3.229352 3.773829 3.846664 2.339859 3.049091 14 H 2.064221 5.311000 5.218608 3.517848 3.773762 15 H 1.073563 5.218191 5.095733 3.902185 3.846985 16 H 1.071935 3.517144 3.901584 3.131744 2.340543 11 12 13 14 15 11 H 0.000000 12 H 2.336672 0.000000 13 H 2.543548 1.736685 0.000000 14 H 4.301750 2.468774 2.508725 0.000000 15 H 5.116858 4.082716 4.117303 2.392155 0.000000 16 H 3.769459 3.574555 3.572221 3.038561 1.821840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631465 -0.049017 -0.339658 2 6 0 -1.660283 -0.995987 0.573448 3 6 0 -0.574355 1.022369 -0.512405 4 6 0 0.574286 1.022380 0.512347 5 6 0 1.631587 -0.048848 0.339499 6 6 0 1.660253 -0.996164 -0.573262 7 1 0 -2.439314 0.014464 -1.049272 8 1 0 -2.471070 -1.698075 0.620711 9 1 0 -0.879140 -1.124784 1.296149 10 1 0 -0.162767 0.958982 -1.515871 11 1 0 -1.076675 1.985278 -0.453952 12 1 0 1.076363 1.985417 0.454047 13 1 0 0.162693 0.958790 1.515800 14 1 0 2.439726 0.015031 1.048748 15 1 0 2.471169 -1.698101 -0.620562 16 1 0 0.878871 -1.125393 -1.295610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2924833 2.5971206 2.1658880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.7644085062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687715897 A.U. after 9 cycles Convg = 0.5167D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124276 0.000045989 0.000044709 2 6 -0.000028669 0.000051971 -0.000064483 3 6 0.000126996 0.000031706 -0.000061297 4 6 -0.000109062 0.000054868 -0.000074837 5 6 0.000114884 -0.000085204 0.000003272 6 6 0.000051949 0.000025715 -0.000055020 7 1 0.000048643 -0.000025043 0.000010072 8 1 0.000015461 -0.000040626 0.000014577 9 1 0.000011571 -0.000023765 0.000046986 10 1 -0.000035186 -0.000013274 -0.000017387 11 1 -0.000022311 -0.000015577 0.000019238 12 1 0.000007617 -0.000000501 0.000026850 13 1 0.000035371 0.000018916 0.000012718 14 1 -0.000046394 0.000005156 0.000020708 15 1 -0.000023021 0.000006982 0.000040120 16 1 -0.000023573 -0.000037313 0.000033776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126996 RMS 0.000049341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117127 RMS 0.000026731 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 9.51D-01 RLast= 1.78D-02 DXMaxT set to 4.11D-01 Eigenvalues --- 0.00185 0.00628 0.00931 0.01577 0.01881 Eigenvalues --- 0.02875 0.02876 0.02892 0.03423 0.03666 Eigenvalues --- 0.04350 0.05220 0.05319 0.09969 0.10042 Eigenvalues --- 0.13240 0.13890 0.14671 0.16000 0.16002 Eigenvalues --- 0.16002 0.16007 0.16132 0.21995 0.22044 Eigenvalues --- 0.22237 0.26235 0.29547 0.31382 0.31800 Eigenvalues --- 0.31834 0.32015 0.32325 0.33140 0.33219 Eigenvalues --- 0.33410 0.33569 0.33856 0.35432 0.38518 Eigenvalues --- 0.57084 0.664751000.000001000.000001000.00000 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=-6.84713489D-07. Quartic linear search produced a step of -0.04693. Iteration 1 RMS(Cart)= 0.00092753 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48651 -0.00001 -0.00003 0.00013 0.00009 2.48661 R2 2.86291 -0.00009 0.00006 -0.00046 -0.00040 2.86251 R3 2.03547 0.00001 0.00000 0.00002 0.00003 2.03550 R4 2.02874 0.00000 0.00001 -0.00003 -0.00002 2.02872 R5 2.02569 0.00000 0.00001 -0.00002 -0.00001 2.02567 R6 2.90889 0.00000 0.00005 -0.00014 -0.00009 2.90880 R7 2.05309 0.00004 0.00000 0.00009 0.00009 2.05318 R8 2.05532 0.00002 -0.00001 0.00007 0.00007 2.05538 R9 2.86298 -0.00012 0.00005 -0.00051 -0.00046 2.86251 R10 2.05531 0.00002 -0.00001 0.00008 0.00007 2.05538 R11 2.05309 0.00004 0.00000 0.00010 0.00010 2.05319 R12 2.48653 -0.00002 -0.00004 0.00013 0.00009 2.48661 R13 2.03547 0.00001 0.00001 0.00001 0.00002 2.03549 R14 2.02874 0.00000 0.00001 -0.00003 -0.00002 2.02872 R15 2.02566 0.00001 0.00001 -0.00001 0.00000 2.02566 A1 2.21851 0.00000 -0.00001 0.00003 0.00002 2.21854 A2 2.07506 -0.00002 0.00003 -0.00024 -0.00021 2.07485 A3 1.98945 0.00002 -0.00002 0.00019 0.00017 1.98962 A4 2.11502 -0.00002 0.00002 -0.00018 -0.00016 2.11486 A5 2.13930 -0.00002 0.00001 -0.00016 -0.00015 2.13915 A6 2.02872 0.00004 -0.00004 0.00037 0.00034 2.02906 A7 2.03172 0.00001 -0.00003 0.00012 0.00009 2.03181 A8 1.90540 -0.00001 -0.00003 0.00000 -0.00003 1.90537 A9 1.87308 0.00001 0.00000 0.00016 0.00017 1.87325 A10 1.90941 0.00001 0.00000 0.00002 0.00002 1.90944 A11 1.88478 -0.00001 0.00001 0.00002 0.00003 1.88481 A12 1.85069 -0.00001 0.00005 -0.00037 -0.00032 1.85038 A13 2.03175 -0.00001 -0.00004 0.00010 0.00005 2.03180 A14 1.88472 0.00001 0.00001 0.00009 0.00010 1.88482 A15 1.90940 0.00001 0.00002 0.00001 0.00003 1.90943 A16 1.87318 0.00000 0.00000 0.00009 0.00009 1.87327 A17 1.90538 0.00000 -0.00003 0.00000 -0.00002 1.90536 A18 1.85065 -0.00001 0.00005 -0.00034 -0.00028 1.85037 A19 2.21855 -0.00002 -0.00001 -0.00002 -0.00002 2.21853 A20 1.98946 0.00002 -0.00003 0.00019 0.00016 1.98963 A21 2.07501 -0.00001 0.00004 -0.00020 -0.00016 2.07485 A22 2.11501 -0.00002 0.00002 -0.00018 -0.00016 2.11485 A23 2.13930 -0.00002 0.00001 -0.00017 -0.00015 2.13914 A24 2.02873 0.00004 -0.00004 0.00038 0.00034 2.02907 D1 3.11953 -0.00005 -0.00006 -0.00152 -0.00158 3.11796 D2 -0.04105 0.00002 0.00006 0.00025 0.00031 -0.04074 D3 -0.00160 -0.00001 0.00002 -0.00021 -0.00019 -0.00180 D4 3.12100 0.00005 0.00014 0.00156 0.00169 3.12269 D5 -0.02665 0.00001 -0.00012 -0.00007 -0.00019 -0.02684 D6 2.14497 0.00002 -0.00017 0.00005 -0.00012 2.14485 D7 -2.13970 0.00001 -0.00011 -0.00030 -0.00042 -2.14012 D8 3.09534 -0.00002 -0.00019 -0.00133 -0.00152 3.09382 D9 -1.01623 -0.00001 -0.00024 -0.00121 -0.00145 -1.01767 D10 0.98228 -0.00002 -0.00019 -0.00156 -0.00175 0.98054 D11 1.32151 0.00000 -0.00004 0.00067 0.00062 1.32213 D12 -2.85473 0.00000 -0.00007 0.00092 0.00085 -2.85388 D13 -0.84804 0.00000 0.00001 0.00058 0.00059 -0.84745 D14 -0.84806 0.00000 0.00002 0.00055 0.00057 -0.84748 D15 1.25889 0.00000 -0.00001 0.00081 0.00080 1.25969 D16 -3.01760 0.00000 0.00007 0.00047 0.00054 -3.01707 D17 -2.85484 0.00001 -0.00005 0.00097 0.00092 -2.85392 D18 -0.74790 0.00001 -0.00007 0.00123 0.00115 -0.74675 D19 1.25880 0.00001 0.00000 0.00088 0.00089 1.25968 D20 -0.02733 0.00001 -0.00022 0.00040 0.00018 -0.02714 D21 3.09472 -0.00002 -0.00029 -0.00089 -0.00117 3.09354 D22 -2.14040 0.00001 -0.00020 0.00015 -0.00006 -2.14046 D23 0.98164 -0.00002 -0.00027 -0.00114 -0.00141 0.98023 D24 2.14428 0.00002 -0.00025 0.00049 0.00024 2.14452 D25 -1.01686 -0.00001 -0.00032 -0.00080 -0.00112 -1.01798 D26 3.11961 -0.00005 -0.00005 -0.00155 -0.00160 3.11800 D27 -0.04098 0.00002 0.00007 0.00022 0.00029 -0.04069 D28 -0.00159 -0.00001 0.00002 -0.00021 -0.00019 -0.00178 D29 3.12102 0.00005 0.00014 0.00156 0.00170 3.12272 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002916 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-3.486376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437756 -4.026542 -2.463299 2 6 0 0.418107 -3.133878 -2.912883 3 6 0 -1.319355 -3.910939 -1.236935 4 6 0 -1.174045 -2.621980 -0.408192 5 6 0 -1.812834 -1.375021 -0.984029 6 6 0 -2.453718 -1.267214 -2.128202 7 1 0 -0.537143 -4.962191 -2.987622 8 1 0 1.013467 -3.325065 -3.785530 9 1 0 0.552283 -2.177620 -2.447455 10 1 0 -2.357816 -4.035827 -1.531005 11 1 0 -1.087047 -4.754084 -0.590289 12 1 0 -1.624717 -2.796461 0.566208 13 1 0 -0.121121 -2.429732 -0.221442 14 1 0 -1.728272 -0.507385 -0.351350 15 1 0 -2.890165 -0.335607 -2.435024 16 1 0 -2.558477 -2.087433 -2.810340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315855 0.000000 3 C 1.514777 2.536020 0.000000 4 C 2.595839 3.011721 1.539268 0.000000 5 C 3.333113 3.433826 2.595837 1.514777 0.000000 6 C 3.433698 3.513907 3.011714 2.536019 1.315860 7 H 1.077141 2.064175 2.186754 3.540578 4.302275 8 H 2.084806 1.073555 3.504375 4.084845 4.431599 9 H 2.097365 1.071940 2.823611 2.708552 2.894747 10 H 2.134452 3.229372 1.086497 2.158932 2.770573 11 H 2.111649 3.207023 1.087663 2.141634 3.478486 12 H 3.478489 4.048586 2.141642 1.087659 2.111662 13 H 2.770557 2.833804 2.158927 1.086501 2.134444 14 H 4.302351 4.250513 3.540573 2.186758 1.077137 15 H 4.431490 4.359281 4.084833 3.504372 2.084804 16 H 2.894484 3.156836 2.708543 2.823599 2.097362 6 7 8 9 10 6 C 0.000000 7 H 4.250261 0.000000 8 H 4.359228 2.391910 0.000000 9 H 3.157024 3.038497 1.822023 0.000000 10 H 2.833912 2.508931 4.117477 3.572322 0.000000 11 H 4.048608 2.468382 4.082134 3.574162 1.736575 12 H 3.207130 4.301501 5.116353 3.768879 2.543967 13 H 3.229272 3.773351 3.845990 2.339266 3.049147 14 H 2.064174 5.311687 5.220158 3.519129 3.773302 15 H 1.073553 5.219900 5.098928 3.904307 3.846072 16 H 1.071936 3.518729 3.904038 3.133152 2.339487 11 12 13 14 15 11 H 0.000000 12 H 2.336421 0.000000 13 H 2.543948 1.736572 0.000000 14 H 4.301478 2.468300 2.509030 0.000000 15 H 5.116368 4.082224 4.117392 2.391903 0.000000 16 H 3.768920 3.574312 3.572152 3.038490 1.822024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631484 -0.048927 -0.339991 2 6 0 -1.660873 -0.995846 0.573221 3 6 0 -0.574117 1.021935 -0.512559 4 6 0 0.574157 1.021931 0.512533 5 6 0 1.631546 -0.048901 0.339922 6 6 0 1.660783 -0.995977 -0.573138 7 1 0 -2.439884 0.015396 -1.048922 8 1 0 -2.472701 -1.696677 0.621096 9 1 0 -0.880021 -1.124560 1.296242 10 1 0 -0.162223 0.958209 -1.515932 11 1 0 -1.076046 1.985127 -0.454773 12 1 0 1.076048 1.985143 0.454818 13 1 0 0.162253 0.958126 1.515901 14 1 0 2.440084 0.015564 1.048678 15 1 0 2.472617 -1.696797 -0.621040 16 1 0 0.879803 -1.124820 -1.295990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944804 2.5962088 2.1657553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.7658392340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716113 A.U. after 8 cycles Convg = 0.4225D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066719 0.000027976 -0.000007506 2 6 -0.000006183 -0.000053949 0.000047555 3 6 -0.000023358 -0.000016386 -0.000007619 4 6 0.000026495 0.000013807 0.000014025 5 6 -0.000063655 -0.000000372 -0.000047672 6 6 -0.000007324 -0.000018141 0.000077315 7 1 -0.000009948 -0.000000217 -0.000006368 8 1 -0.000016175 0.000010501 -0.000018590 9 1 -0.000012537 0.000011253 -0.000010356 10 1 -0.000017691 0.000005793 -0.000002021 11 1 0.000008674 0.000004853 -0.000002535 12 1 -0.000009267 0.000000244 -0.000007026 13 1 0.000016450 -0.000003144 -0.000000785 14 1 0.000012970 0.000006527 0.000000641 15 1 0.000019158 0.000010478 -0.000014583 16 1 0.000015672 0.000000778 -0.000014476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077315 RMS 0.000024420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055922 RMS 0.000012921 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 6.22D-01 RLast= 5.50D-03 DXMaxT set to 4.11D-01 Eigenvalues --- 0.00184 0.00623 0.00936 0.01576 0.01961 Eigenvalues --- 0.02875 0.02876 0.02963 0.03660 0.04291 Eigenvalues --- 0.04679 0.05246 0.05320 0.09969 0.10065 Eigenvalues --- 0.13232 0.13814 0.14252 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16136 0.21993 0.22040 Eigenvalues --- 0.22242 0.25823 0.29516 0.31383 0.31816 Eigenvalues --- 0.31836 0.31994 0.32035 0.33141 0.33193 Eigenvalues --- 0.33419 0.33569 0.33855 0.35617 0.38401 Eigenvalues --- 0.57083 0.676661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.38146906D-08. Quartic linear search produced a step of -0.27456. Iteration 1 RMS(Cart)= 0.00052192 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48661 -0.00005 -0.00003 -0.00005 -0.00008 2.48653 R2 2.86251 0.00001 0.00011 -0.00008 0.00003 2.86255 R3 2.03550 0.00000 -0.00001 0.00002 0.00002 2.03552 R4 2.02872 0.00000 0.00000 0.00001 0.00002 2.02874 R5 2.02567 0.00000 0.00000 0.00001 0.00001 2.02569 R6 2.90880 0.00001 0.00003 0.00003 0.00006 2.90885 R7 2.05318 0.00002 -0.00003 0.00008 0.00005 2.05324 R8 2.05538 0.00000 -0.00002 0.00001 -0.00001 2.05538 R9 2.86251 0.00001 0.00013 -0.00011 0.00002 2.86253 R10 2.05538 0.00000 -0.00002 0.00001 -0.00001 2.05537 R11 2.05319 0.00002 -0.00003 0.00008 0.00005 2.05324 R12 2.48661 -0.00006 -0.00002 -0.00006 -0.00009 2.48653 R13 2.03549 0.00001 -0.00001 0.00003 0.00002 2.03552 R14 2.02872 0.00001 0.00001 0.00001 0.00002 2.02874 R15 2.02566 0.00001 0.00000 0.00002 0.00002 2.02569 A1 2.21854 0.00000 -0.00001 0.00001 0.00000 2.21854 A2 2.07485 0.00000 0.00006 -0.00004 0.00002 2.07487 A3 1.98962 0.00000 -0.00005 0.00003 -0.00002 1.98960 A4 2.11486 0.00000 0.00004 -0.00004 0.00000 2.11486 A5 2.13915 0.00000 0.00004 -0.00005 -0.00001 2.13914 A6 2.02906 0.00000 -0.00009 0.00009 0.00000 2.02905 A7 2.03181 -0.00001 -0.00003 0.00000 -0.00003 2.03178 A8 1.90537 0.00001 0.00001 0.00003 0.00004 1.90541 A9 1.87325 0.00000 -0.00005 0.00000 -0.00004 1.87321 A10 1.90944 0.00000 -0.00001 -0.00001 -0.00001 1.90942 A11 1.88481 0.00000 -0.00001 -0.00002 -0.00003 1.88478 A12 1.85038 0.00000 0.00009 0.00000 0.00008 1.85046 A13 2.03180 -0.00001 -0.00001 -0.00003 -0.00004 2.03176 A14 1.88482 0.00000 -0.00003 0.00000 -0.00003 1.88479 A15 1.90943 0.00000 -0.00001 0.00002 0.00001 1.90944 A16 1.87327 0.00000 -0.00002 -0.00004 -0.00006 1.87321 A17 1.90536 0.00001 0.00001 0.00005 0.00005 1.90541 A18 1.85037 0.00000 0.00008 0.00000 0.00008 1.85045 A19 2.21853 0.00000 0.00001 -0.00001 0.00000 2.21853 A20 1.98963 0.00000 -0.00005 0.00002 -0.00002 1.98960 A21 2.07485 0.00000 0.00004 -0.00001 0.00003 2.07488 A22 2.11485 0.00000 0.00004 -0.00004 0.00000 2.11486 A23 2.13914 0.00000 0.00004 -0.00005 -0.00001 2.13914 A24 2.02907 0.00000 -0.00009 0.00009 0.00000 2.02906 D1 3.11796 0.00003 0.00043 0.00028 0.00071 3.11867 D2 -0.04074 -0.00001 -0.00008 0.00004 -0.00005 -0.04079 D3 -0.00180 0.00002 0.00005 0.00024 0.00029 -0.00150 D4 3.12269 -0.00002 -0.00046 0.00000 -0.00047 3.12223 D5 -0.02684 -0.00001 0.00005 -0.00086 -0.00081 -0.02765 D6 2.14485 -0.00001 0.00003 -0.00085 -0.00082 2.14404 D7 -2.14012 0.00000 0.00011 -0.00084 -0.00072 -2.14084 D8 3.09382 0.00000 0.00042 -0.00082 -0.00041 3.09341 D9 -1.01767 0.00000 0.00040 -0.00081 -0.00041 -1.01809 D10 0.98054 0.00001 0.00048 -0.00080 -0.00032 0.98022 D11 1.32213 0.00000 -0.00017 0.00055 0.00038 1.32252 D12 -2.85388 0.00000 -0.00023 0.00048 0.00025 -2.85363 D13 -0.84745 0.00000 -0.00016 0.00050 0.00034 -0.84711 D14 -0.84748 0.00000 -0.00016 0.00052 0.00037 -0.84712 D15 1.25969 0.00000 -0.00022 0.00045 0.00023 1.25992 D16 -3.01707 0.00000 -0.00015 0.00047 0.00032 -3.01675 D17 -2.85392 0.00000 -0.00025 0.00054 0.00029 -2.85363 D18 -0.74675 -0.00001 -0.00032 0.00047 0.00016 -0.74659 D19 1.25968 0.00000 -0.00024 0.00049 0.00024 1.25993 D20 -0.02714 -0.00001 -0.00005 -0.00078 -0.00083 -0.02797 D21 3.09354 0.00000 0.00032 -0.00075 -0.00043 3.09311 D22 -2.14046 0.00000 0.00002 -0.00073 -0.00071 -2.14117 D23 0.98023 0.00001 0.00039 -0.00070 -0.00031 0.97992 D24 2.14452 -0.00001 -0.00007 -0.00073 -0.00080 2.14372 D25 -1.01798 0.00000 0.00031 -0.00071 -0.00040 -1.01838 D26 3.11800 0.00003 0.00044 0.00026 0.00070 3.11870 D27 -0.04069 -0.00001 -0.00008 0.00002 -0.00006 -0.04075 D28 -0.00178 0.00002 0.00005 0.00023 0.00028 -0.00150 D29 3.12272 -0.00002 -0.00047 -0.00001 -0.00047 3.12224 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-5.813964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437614 -4.026700 -2.463084 2 6 0 0.417783 -3.133811 -2.912989 3 6 0 -1.319393 -3.911005 -1.236837 4 6 0 -1.174025 -2.622032 -0.408072 5 6 0 -1.813038 -1.375132 -0.983818 6 6 0 -2.453364 -1.267210 -2.128241 7 1 0 -0.536752 -4.962502 -2.987200 8 1 0 1.012858 -3.324822 -3.785880 9 1 0 0.551368 -2.177245 -2.448008 10 1 0 -2.357863 -4.035760 -1.531037 11 1 0 -1.087188 -4.754145 -0.590157 12 1 0 -1.624633 -2.796556 0.566345 13 1 0 -0.121060 -2.429720 -0.221459 14 1 0 -1.728801 -0.507587 -0.350952 15 1 0 -2.889496 -0.335511 -2.435267 16 1 0 -2.557390 -2.087242 -2.810733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315815 0.000000 3 C 1.514794 2.536000 0.000000 4 C 2.595856 3.011707 1.539297 0.000000 5 C 3.333292 3.433833 2.595835 1.514787 0.000000 6 C 3.433680 3.513333 3.011668 2.535987 1.315815 7 H 1.077149 2.064160 2.186765 3.540595 4.302518 8 H 2.084776 1.073564 3.504372 4.084845 4.431538 9 H 2.097331 1.071947 2.823580 2.708533 2.894418 10 H 2.134514 3.229166 1.086526 2.158970 2.770419 11 H 2.111629 3.207175 1.087658 2.141635 3.478442 12 H 3.478463 4.048576 2.141643 1.087656 2.111622 13 H 2.770458 2.833801 2.158981 1.086528 2.134511 14 H 4.302606 4.250753 3.540574 2.186759 1.077149 15 H 4.431408 4.358531 4.084804 3.504360 2.084773 16 H 2.894099 3.155537 2.708487 2.823558 2.097327 6 7 8 9 10 6 C 0.000000 7 H 4.250458 0.000000 8 H 4.358467 2.391899 0.000000 9 H 3.155761 3.038484 1.822034 0.000000 10 H 2.833839 2.509125 4.117222 3.571910 0.000000 11 H 4.048563 2.468239 4.082377 3.574477 1.736649 12 H 3.207255 4.301451 5.116374 3.768932 2.544064 13 H 3.229069 3.773209 3.846047 2.339535 3.049204 14 H 2.064164 5.311972 5.220367 3.519171 3.773105 15 H 1.073564 5.220065 5.097892 3.902780 3.846051 16 H 1.071947 3.518699 3.902460 3.131141 2.339691 11 12 13 14 15 11 H 0.000000 12 H 2.336343 0.000000 13 H 2.544070 1.736645 0.000000 14 H 4.301411 2.468130 2.509222 0.000000 15 H 5.116354 4.082438 4.117147 2.391902 0.000000 16 H 3.768929 3.574607 3.571741 3.038485 1.822040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631644 -0.048725 -0.339657 2 6 0 -1.660611 -0.995973 0.573168 3 6 0 -0.574157 1.021996 -0.512517 4 6 0 0.574232 1.021989 0.512489 5 6 0 1.631708 -0.048724 0.339582 6 6 0 1.660479 -0.996142 -0.573073 7 1 0 -2.440313 0.015830 -1.048274 8 1 0 -2.472238 -1.697059 0.620908 9 1 0 -0.879267 -1.125163 1.295582 10 1 0 -0.162339 0.958078 -1.515941 11 1 0 -1.075990 1.985233 -0.454740 12 1 0 1.076066 1.985224 0.454741 13 1 0 0.162427 0.958043 1.515919 14 1 0 2.440533 0.015979 1.048007 15 1 0 2.472103 -1.697228 -0.620861 16 1 0 0.878976 -1.125460 -1.295292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944593 2.5965644 2.1657204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.7684882622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716167 A.U. after 8 cycles Convg = 0.2568D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001996 -0.000003921 -0.000001687 2 6 -0.000003587 0.000005360 -0.000006604 3 6 -0.000002621 -0.000014916 0.000000793 4 6 0.000003088 0.000005610 0.000013085 5 6 -0.000001047 0.000005885 0.000001425 6 6 0.000002998 0.000003807 -0.000006205 7 1 -0.000001591 0.000001029 0.000001143 8 1 0.000002455 0.000000847 0.000003273 9 1 0.000002371 -0.000000784 -0.000000587 10 1 0.000005225 0.000003024 0.000001583 11 1 -0.000001436 0.000001948 0.000000055 12 1 0.000001020 -0.000003671 -0.000001371 13 1 -0.000005769 -0.000002555 -0.000002834 14 1 0.000002309 -0.000000760 -0.000001381 15 1 -0.000003381 -0.000003388 -0.000000410 16 1 -0.000002028 0.000002485 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014916 RMS 0.000004155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009697 RMS 0.000002753 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Trust test= 9.28D-01 RLast= 2.64D-03 DXMaxT set to 4.11D-01 Eigenvalues --- 0.00186 0.00617 0.00940 0.01576 0.01941 Eigenvalues --- 0.02873 0.02876 0.02992 0.03661 0.04337 Eigenvalues --- 0.05097 0.05244 0.05320 0.09960 0.09998 Eigenvalues --- 0.13240 0.13961 0.14654 0.15999 0.16001 Eigenvalues --- 0.16006 0.16007 0.16127 0.21994 0.22059 Eigenvalues --- 0.22240 0.26362 0.29261 0.31382 0.31813 Eigenvalues --- 0.31838 0.32016 0.32500 0.33141 0.33205 Eigenvalues --- 0.33419 0.33569 0.33857 0.35681 0.38784 Eigenvalues --- 0.57085 0.687451000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of -0.06683. Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48653 0.00001 0.00001 0.00000 0.00000 2.48653 R2 2.86255 0.00000 0.00000 0.00002 0.00002 2.86256 R3 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R4 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R5 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R6 2.90885 0.00001 0.00000 0.00003 0.00002 2.90887 R7 2.05324 -0.00001 0.00000 -0.00001 -0.00001 2.05322 R8 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R9 2.86253 0.00001 0.00000 0.00003 0.00003 2.86256 R10 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R11 2.05324 -0.00001 0.00000 -0.00001 -0.00002 2.05322 R12 2.48653 0.00001 0.00001 0.00000 0.00001 2.48654 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 A1 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A2 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A3 1.98960 0.00000 0.00000 -0.00001 -0.00001 1.98959 A4 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A5 2.13914 0.00000 0.00000 0.00001 0.00001 2.13915 A6 2.02905 0.00000 0.00000 -0.00002 -0.00002 2.02904 A7 2.03178 0.00000 0.00000 -0.00001 -0.00001 2.03177 A8 1.90541 0.00000 0.00000 0.00000 0.00000 1.90540 A9 1.87321 0.00000 0.00000 0.00002 0.00002 1.87323 A10 1.90942 0.00000 0.00000 -0.00002 -0.00002 1.90940 A11 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A12 1.85046 0.00000 -0.00001 0.00002 0.00002 1.85048 A13 2.03176 0.00000 0.00000 0.00001 0.00001 2.03177 A14 1.88479 0.00000 0.00000 -0.00002 -0.00002 1.88477 A15 1.90944 0.00000 0.00000 -0.00003 -0.00003 1.90941 A16 1.87321 0.00000 0.00000 0.00003 0.00003 1.87324 A17 1.90541 0.00000 0.00000 0.00000 -0.00001 1.90540 A18 1.85045 0.00000 -0.00001 0.00002 0.00001 1.85047 A19 2.21853 0.00000 0.00000 0.00001 0.00001 2.21854 A20 1.98960 0.00000 0.00000 -0.00001 -0.00001 1.98959 A21 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A22 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A23 2.13914 0.00000 0.00000 0.00001 0.00001 2.13915 A24 2.02906 0.00000 0.00000 -0.00002 -0.00002 2.02904 D1 3.11867 0.00000 -0.00005 0.00000 -0.00005 3.11862 D2 -0.04079 0.00000 0.00000 0.00005 0.00005 -0.04074 D3 -0.00150 0.00000 -0.00002 -0.00007 -0.00009 -0.00159 D4 3.12223 0.00000 0.00003 -0.00003 0.00000 3.12223 D5 -0.02765 0.00000 0.00005 -0.00009 -0.00004 -0.02769 D6 2.14404 0.00000 0.00005 -0.00013 -0.00007 2.14396 D7 -2.14084 0.00000 0.00005 -0.00010 -0.00005 -2.14089 D8 3.09341 0.00000 0.00003 -0.00002 0.00000 3.09342 D9 -1.01809 0.00000 0.00003 -0.00006 -0.00003 -1.01812 D10 0.98022 0.00000 0.00002 -0.00003 0.00000 0.98021 D11 1.32252 0.00000 -0.00003 -0.00004 -0.00007 1.32245 D12 -2.85363 0.00000 -0.00002 -0.00002 -0.00004 -2.85367 D13 -0.84711 0.00000 -0.00002 -0.00002 -0.00005 -0.84716 D14 -0.84712 0.00000 -0.00002 -0.00002 -0.00004 -0.84716 D15 1.25992 0.00000 -0.00002 0.00001 -0.00001 1.25991 D16 -3.01675 0.00000 -0.00002 0.00000 -0.00002 -3.01676 D17 -2.85363 0.00000 -0.00002 -0.00003 -0.00005 -2.85368 D18 -0.74659 0.00000 -0.00001 0.00000 -0.00001 -0.74661 D19 1.25993 0.00000 -0.00002 -0.00001 -0.00002 1.25990 D20 -0.02797 0.00000 0.00006 0.00003 0.00008 -0.02789 D21 3.09311 0.00000 0.00003 0.00009 0.00011 3.09323 D22 -2.14117 0.00000 0.00005 0.00003 0.00007 -2.14109 D23 0.97992 0.00000 0.00002 0.00009 0.00011 0.98002 D24 2.14372 0.00000 0.00005 -0.00001 0.00004 2.14376 D25 -1.01838 0.00000 0.00003 0.00005 0.00008 -1.01830 D26 3.11870 0.00000 -0.00005 -0.00001 -0.00006 3.11864 D27 -0.04075 0.00000 0.00000 0.00002 0.00002 -0.04072 D28 -0.00150 0.00000 -0.00002 -0.00007 -0.00009 -0.00159 D29 3.12224 0.00000 0.00003 -0.00004 -0.00001 3.12223 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.670770D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0771 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0736 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0719 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5393 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5148 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0865 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1128 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8814 -DE/DX = 0.0 ! ! A3 A(3,1,7) 113.9957 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1725 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.5639 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.2562 -DE/DX = 0.0 ! ! A7 A(1,3,4) 116.4124 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.1719 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.327 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4019 -DE/DX = 0.0 ! ! A11 A(4,3,11) 107.9899 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.0236 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.4113 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.9906 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4027 -DE/DX = 0.0 ! ! A16 A(5,4,12) 107.327 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.1719 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.0232 -DE/DX = 0.0 ! ! A19 A(4,5,6) 127.1123 -DE/DX = 0.0 ! ! A20 A(4,5,14) 113.9958 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.8819 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1723 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.5635 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2568 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 178.6866 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -2.3371 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.086 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 178.8903 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -1.5842 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 122.8443 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -122.6613 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 177.2394 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -58.3322 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 56.1623 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 75.7746 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -163.5011 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -48.5361 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -48.5361 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 72.1882 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -172.8468 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -163.5009 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -42.7765 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 72.1885 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -1.6026 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 177.2224 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -122.6799 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 56.1451 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.8261 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -58.3489 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 178.6883 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -2.3346 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.0858 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 178.8913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437614 -4.026700 -2.463084 2 6 0 0.417783 -3.133811 -2.912989 3 6 0 -1.319393 -3.911005 -1.236837 4 6 0 -1.174025 -2.622032 -0.408072 5 6 0 -1.813038 -1.375132 -0.983818 6 6 0 -2.453364 -1.267210 -2.128241 7 1 0 -0.536752 -4.962502 -2.987200 8 1 0 1.012858 -3.324822 -3.785880 9 1 0 0.551368 -2.177245 -2.448008 10 1 0 -2.357863 -4.035760 -1.531037 11 1 0 -1.087188 -4.754145 -0.590157 12 1 0 -1.624633 -2.796556 0.566345 13 1 0 -0.121060 -2.429720 -0.221459 14 1 0 -1.728801 -0.507587 -0.350952 15 1 0 -2.889496 -0.335511 -2.435267 16 1 0 -2.557390 -2.087242 -2.810733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315815 0.000000 3 C 1.514794 2.536000 0.000000 4 C 2.595856 3.011707 1.539297 0.000000 5 C 3.333292 3.433833 2.595835 1.514787 0.000000 6 C 3.433680 3.513333 3.011668 2.535987 1.315815 7 H 1.077149 2.064160 2.186765 3.540595 4.302518 8 H 2.084776 1.073564 3.504372 4.084845 4.431538 9 H 2.097331 1.071947 2.823580 2.708533 2.894418 10 H 2.134514 3.229166 1.086526 2.158970 2.770419 11 H 2.111629 3.207175 1.087658 2.141635 3.478442 12 H 3.478463 4.048576 2.141643 1.087656 2.111622 13 H 2.770458 2.833801 2.158981 1.086528 2.134511 14 H 4.302606 4.250753 3.540574 2.186759 1.077149 15 H 4.431408 4.358531 4.084804 3.504360 2.084773 16 H 2.894099 3.155537 2.708487 2.823558 2.097327 6 7 8 9 10 6 C 0.000000 7 H 4.250458 0.000000 8 H 4.358467 2.391899 0.000000 9 H 3.155761 3.038484 1.822034 0.000000 10 H 2.833839 2.509125 4.117222 3.571910 0.000000 11 H 4.048563 2.468239 4.082377 3.574477 1.736649 12 H 3.207255 4.301451 5.116374 3.768932 2.544064 13 H 3.229069 3.773209 3.846047 2.339535 3.049204 14 H 2.064164 5.311972 5.220367 3.519171 3.773105 15 H 1.073564 5.220065 5.097892 3.902780 3.846051 16 H 1.071947 3.518699 3.902460 3.131141 2.339691 11 12 13 14 15 11 H 0.000000 12 H 2.336343 0.000000 13 H 2.544070 1.736645 0.000000 14 H 4.301411 2.468130 2.509222 0.000000 15 H 5.116354 4.082438 4.117147 2.391902 0.000000 16 H 3.768929 3.574607 3.571741 3.038485 1.822040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631644 -0.048725 -0.339657 2 6 0 -1.660611 -0.995973 0.573168 3 6 0 -0.574157 1.021996 -0.512517 4 6 0 0.574232 1.021989 0.512489 5 6 0 1.631708 -0.048724 0.339582 6 6 0 1.660479 -0.996142 -0.573073 7 1 0 -2.440313 0.015830 -1.048274 8 1 0 -2.472238 -1.697059 0.620908 9 1 0 -0.879267 -1.125163 1.295582 10 1 0 -0.162339 0.958078 -1.515941 11 1 0 -1.075990 1.985233 -0.454740 12 1 0 1.076066 1.985224 0.454741 13 1 0 0.162427 0.958043 1.515919 14 1 0 2.440533 0.015979 1.048007 15 1 0 2.472103 -1.697228 -0.620861 16 1 0 0.878976 -1.125460 -1.295292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944593 2.5965644 2.1657204 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40768 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90946 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11297 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19446 1.21597 1.33702 1.33741 1.36436 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40894 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51479 1.63182 1.65935 Alpha virt. eigenvalues -- 1.70904 1.78140 1.99485 2.04428 2.26753 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255902 0.548273 0.268254 -0.072132 0.003950 -0.001534 2 C 0.548273 5.202871 -0.069818 -0.003161 -0.001532 -0.002601 3 C 0.268254 -0.069818 5.429642 0.257382 -0.072136 -0.003162 4 C -0.072132 -0.003161 0.257382 5.429643 0.268253 -0.069820 5 C 0.003950 -0.001532 -0.072136 0.268253 5.255902 0.548274 6 C -0.001534 -0.002601 -0.003162 -0.069820 0.548274 5.202877 7 H 0.403814 -0.044977 -0.042423 0.002273 -0.000068 0.000024 8 H -0.052362 0.397007 0.002538 0.000014 0.000007 0.000034 9 H -0.049627 0.396640 -0.002900 -0.001318 0.001306 0.001271 10 H -0.048610 0.000875 0.382912 -0.042173 -0.002277 0.002151 11 H -0.050673 0.001056 0.390267 -0.041964 0.003273 -0.000034 12 H 0.003273 -0.000034 -0.041962 0.390269 -0.050674 0.001057 13 H -0.002278 0.002151 -0.042170 0.382910 -0.048611 0.000874 14 H -0.000068 0.000024 0.002273 -0.042424 0.403814 -0.044976 15 H 0.000007 0.000034 0.000014 0.002538 -0.052362 0.397006 16 H 0.001307 0.001271 -0.001319 -0.002900 -0.049627 0.396639 7 8 9 10 11 12 1 C 0.403814 -0.052362 -0.049627 -0.048610 -0.050673 0.003273 2 C -0.044977 0.397007 0.396640 0.000875 0.001056 -0.000034 3 C -0.042423 0.002538 -0.002900 0.382912 0.390267 -0.041962 4 C 0.002273 0.000014 -0.001318 -0.042173 -0.041964 0.390269 5 C -0.000068 0.000007 0.001306 -0.002277 0.003273 -0.050674 6 C 0.000024 0.000034 0.001271 0.002151 -0.000034 0.001057 7 H 0.465891 -0.002728 0.002265 -0.000360 -0.000822 -0.000028 8 H -0.002728 0.468720 -0.021466 -0.000053 -0.000058 0.000000 9 H 0.002265 -0.021466 0.455053 0.000042 0.000025 0.000093 10 H -0.000360 -0.000053 0.000042 0.509659 -0.028476 -0.001063 11 H -0.000822 -0.000058 0.000025 -0.028476 0.506700 -0.003293 12 H -0.000028 0.000000 0.000093 -0.001063 -0.003293 0.506704 13 H 0.000023 -0.000044 0.000036 0.003378 -0.001062 -0.028478 14 H 0.000000 0.000000 0.000027 0.000023 -0.000028 -0.000823 15 H 0.000000 0.000000 0.000010 -0.000044 0.000000 -0.000058 16 H 0.000027 0.000010 0.000022 0.000035 0.000093 0.000025 13 14 15 16 1 C -0.002278 -0.000068 0.000007 0.001307 2 C 0.002151 0.000024 0.000034 0.001271 3 C -0.042170 0.002273 0.000014 -0.001319 4 C 0.382910 -0.042424 0.002538 -0.002900 5 C -0.048611 0.403814 -0.052362 -0.049627 6 C 0.000874 -0.044976 0.397006 0.396639 7 H 0.000023 0.000000 0.000000 0.000027 8 H -0.000044 0.000000 0.000000 0.000010 9 H 0.000036 0.000027 0.000010 0.000022 10 H 0.003378 0.000023 -0.000044 0.000035 11 H -0.001062 -0.000028 0.000000 0.000093 12 H -0.028478 -0.000823 -0.000058 0.000025 13 H 0.509662 -0.000359 -0.000053 0.000042 14 H -0.000359 0.465892 -0.002728 0.002265 15 H -0.000053 -0.002728 0.468722 -0.021465 16 H 0.000042 0.002265 -0.021465 0.455046 Mulliken atomic charges: 1 1 C -0.207497 2 C -0.428079 3 C -0.457393 4 C -0.457392 5 C -0.207493 6 C -0.428081 7 H 0.217090 8 H 0.208381 9 H 0.218521 10 H 0.223981 11 H 0.224995 12 H 0.224992 13 H 0.223980 14 H 0.217088 15 H 0.208379 16 H 0.218528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009593 2 C -0.001177 3 C -0.008417 4 C -0.008420 5 C 0.009595 6 C -0.001174 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.9688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4497 ZZ= -38.4989 XY= 0.0005 XZ= 2.1561 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1470 YY= 0.0980 ZZ= 0.0489 XY= 0.0005 XZ= 2.1561 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 2.3602 ZZZ= 0.0004 XYY= 0.0002 XXY= -4.9988 XXZ= 0.0001 XZZ= -0.0015 YZZ= -0.5488 YYZ= -0.0005 XYZ= 3.3117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6736 YYYY= -243.2209 ZZZZ= -130.5574 XXXY= 0.0043 XXXZ= 19.6775 YYYX= -0.0006 YYYZ= 0.0013 ZZZX= 5.0561 ZZZY= -0.0007 XXYY= -117.4532 XXZZ= -111.0449 YYZZ= -63.4221 XXYZ= 0.0003 YYXZ= -4.3239 ZZXY= 0.0014 N-N= 2.237684882622D+02 E-N=-9.857948712782D+02 KE= 2.312701681354D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Gauche_1_HF_OPTFREQ_kga08||0,1|C,-0.437614137 9,-4.026700242,-2.4630842244|C,0.4177826755,-3.1338106671,-2.912988933 7|C,-1.3193928569,-3.9110054916,-1.2368373167|C,-1.1740250817,-2.62203 19155,-0.4080721718|C,-1.8130382718,-1.3751323733,-0.9838178653|C,-2.4 533639144,-1.2672096965,-2.1282407014|H,-0.5367519127,-4.9625018134,-2 .9871995284|H,1.0128583586,-3.3248217153,-3.7858800806|H,0.5513678161, -2.1772450847,-2.4480078424|H,-2.3578634511,-4.0357596254,-1.531037379 6|H,-1.0871876867,-4.7541451956,-0.5901568613|H,-1.6246330508,-2.79655 60781,0.5663447129|H,-0.1210602687,-2.4297201605,-0.2214591255|H,-1.72 88005884,-0.5075872034,-0.3509524383|H,-2.8894963479,-0.335510876,-2.4 352671808|H,-2.5573902812,-2.0872418616,-2.8107330627||Version=IA32W-G 03RevE.01|State=1-A|HF=-231.6877162|RMSD=2.568e-009|RMSF=4.155e-006|Th ermal=0.|Dipole=-0.0203204,-0.0946949,0.1508206|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:40:47 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------------- Gauche_1_HF_OPTFREQ_kga08 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_1_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.4376141379,-4.026700242,-2.4630842244 C,0,0.4177826755,-3.1338106671,-2.9129889337 C,0,-1.3193928569,-3.9110054916,-1.2368373167 C,0,-1.1740250817,-2.6220319155,-0.4080721718 C,0,-1.8130382718,-1.3751323733,-0.9838178653 C,0,-2.4533639144,-1.2672096965,-2.1282407014 H,0,-0.5367519127,-4.9625018134,-2.9871995284 H,0,1.0128583586,-3.3248217153,-3.7858800806 H,0,0.5513678161,-2.1772450847,-2.4480078424 H,0,-2.3578634511,-4.0357596254,-1.5310373796 H,0,-1.0871876867,-4.7541451956,-0.5901568613 H,0,-1.6246330508,-2.7965560781,0.5663447129 H,0,-0.1210602687,-2.4297201605,-0.2214591255 H,0,-1.7288005884,-0.5075872034,-0.3509524383 H,0,-2.8894963479,-0.335510876,-2.4352671808 H,0,-2.5573902812,-2.0872418616,-2.8107330627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5148 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0771 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0736 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0719 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5393 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5148 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3158 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0771 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0736 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0719 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.1128 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8814 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 113.9957 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.1725 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.5639 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.2562 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 116.4124 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.1719 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 107.327 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.4019 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 107.9899 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.0236 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.4113 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 107.9906 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.4027 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 107.327 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.1719 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.0232 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 127.1123 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 113.9958 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 118.8819 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.1723 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 122.5635 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.2568 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 178.6866 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -2.3371 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.086 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 178.8903 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -1.5842 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 122.8443 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -122.6613 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 177.2394 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -58.3322 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 56.1623 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 75.7746 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -163.5011 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -48.5361 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -48.5361 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 72.1882 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -172.8468 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -163.5009 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -42.7765 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 72.1885 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -1.6026 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 177.2224 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -122.6799 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 56.1451 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 122.8261 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -58.3489 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 178.6883 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -2.3346 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -0.0858 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 178.8913 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437614 -4.026700 -2.463084 2 6 0 0.417783 -3.133811 -2.912989 3 6 0 -1.319393 -3.911005 -1.236837 4 6 0 -1.174025 -2.622032 -0.408072 5 6 0 -1.813038 -1.375132 -0.983818 6 6 0 -2.453364 -1.267210 -2.128241 7 1 0 -0.536752 -4.962502 -2.987200 8 1 0 1.012858 -3.324822 -3.785880 9 1 0 0.551368 -2.177245 -2.448008 10 1 0 -2.357863 -4.035760 -1.531037 11 1 0 -1.087188 -4.754145 -0.590157 12 1 0 -1.624633 -2.796556 0.566345 13 1 0 -0.121060 -2.429720 -0.221459 14 1 0 -1.728801 -0.507587 -0.350952 15 1 0 -2.889496 -0.335511 -2.435267 16 1 0 -2.557390 -2.087242 -2.810733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315815 0.000000 3 C 1.514794 2.536000 0.000000 4 C 2.595856 3.011707 1.539297 0.000000 5 C 3.333292 3.433833 2.595835 1.514787 0.000000 6 C 3.433680 3.513333 3.011668 2.535987 1.315815 7 H 1.077149 2.064160 2.186765 3.540595 4.302518 8 H 2.084776 1.073564 3.504372 4.084845 4.431538 9 H 2.097331 1.071947 2.823580 2.708533 2.894418 10 H 2.134514 3.229166 1.086526 2.158970 2.770419 11 H 2.111629 3.207175 1.087658 2.141635 3.478442 12 H 3.478463 4.048576 2.141643 1.087656 2.111622 13 H 2.770458 2.833801 2.158981 1.086528 2.134511 14 H 4.302606 4.250753 3.540574 2.186759 1.077149 15 H 4.431408 4.358531 4.084804 3.504360 2.084773 16 H 2.894099 3.155537 2.708487 2.823558 2.097327 6 7 8 9 10 6 C 0.000000 7 H 4.250458 0.000000 8 H 4.358467 2.391899 0.000000 9 H 3.155761 3.038484 1.822034 0.000000 10 H 2.833839 2.509125 4.117222 3.571910 0.000000 11 H 4.048563 2.468239 4.082377 3.574477 1.736649 12 H 3.207255 4.301451 5.116374 3.768932 2.544064 13 H 3.229069 3.773209 3.846047 2.339535 3.049204 14 H 2.064164 5.311972 5.220367 3.519171 3.773105 15 H 1.073564 5.220065 5.097892 3.902780 3.846051 16 H 1.071947 3.518699 3.902460 3.131141 2.339691 11 12 13 14 15 11 H 0.000000 12 H 2.336343 0.000000 13 H 2.544070 1.736645 0.000000 14 H 4.301411 2.468130 2.509222 0.000000 15 H 5.116354 4.082438 4.117147 2.391902 0.000000 16 H 3.768929 3.574607 3.571741 3.038485 1.822040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631644 -0.048725 -0.339657 2 6 0 -1.660611 -0.995973 0.573168 3 6 0 -0.574157 1.021996 -0.512517 4 6 0 0.574232 1.021989 0.512489 5 6 0 1.631708 -0.048724 0.339582 6 6 0 1.660479 -0.996142 -0.573073 7 1 0 -2.440313 0.015830 -1.048274 8 1 0 -2.472238 -1.697059 0.620908 9 1 0 -0.879267 -1.125163 1.295582 10 1 0 -0.162339 0.958078 -1.515941 11 1 0 -1.075990 1.985233 -0.454740 12 1 0 1.076066 1.985224 0.454741 13 1 0 0.162427 0.958043 1.515919 14 1 0 2.440533 0.015979 1.048007 15 1 0 2.472103 -1.697228 -0.620861 16 1 0 0.878976 -1.125460 -1.295292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944593 2.5965644 2.1657204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 223.7684882622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_1_HF_OPTFREQ_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716167 A.U. after 1 cycles Convg = 0.6189D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40768 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90946 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11297 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19446 1.21597 1.33702 1.33741 1.36436 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40894 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51479 1.63182 1.65935 Alpha virt. eigenvalues -- 1.70904 1.78140 1.99485 2.04428 2.26753 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255902 0.548273 0.268254 -0.072132 0.003950 -0.001534 2 C 0.548273 5.202871 -0.069818 -0.003161 -0.001532 -0.002601 3 C 0.268254 -0.069818 5.429642 0.257382 -0.072136 -0.003162 4 C -0.072132 -0.003161 0.257382 5.429643 0.268253 -0.069820 5 C 0.003950 -0.001532 -0.072136 0.268253 5.255902 0.548274 6 C -0.001534 -0.002601 -0.003162 -0.069820 0.548274 5.202877 7 H 0.403814 -0.044977 -0.042423 0.002273 -0.000068 0.000024 8 H -0.052362 0.397007 0.002538 0.000014 0.000007 0.000034 9 H -0.049627 0.396640 -0.002900 -0.001318 0.001306 0.001271 10 H -0.048610 0.000875 0.382912 -0.042173 -0.002277 0.002151 11 H -0.050673 0.001056 0.390267 -0.041964 0.003273 -0.000034 12 H 0.003273 -0.000034 -0.041962 0.390269 -0.050674 0.001057 13 H -0.002278 0.002151 -0.042170 0.382910 -0.048611 0.000874 14 H -0.000068 0.000024 0.002273 -0.042424 0.403814 -0.044976 15 H 0.000007 0.000034 0.000014 0.002538 -0.052362 0.397006 16 H 0.001307 0.001271 -0.001319 -0.002900 -0.049627 0.396639 7 8 9 10 11 12 1 C 0.403814 -0.052362 -0.049627 -0.048610 -0.050673 0.003273 2 C -0.044977 0.397007 0.396640 0.000875 0.001056 -0.000034 3 C -0.042423 0.002538 -0.002900 0.382912 0.390267 -0.041962 4 C 0.002273 0.000014 -0.001318 -0.042173 -0.041964 0.390269 5 C -0.000068 0.000007 0.001306 -0.002277 0.003273 -0.050674 6 C 0.000024 0.000034 0.001271 0.002151 -0.000034 0.001057 7 H 0.465891 -0.002728 0.002265 -0.000360 -0.000822 -0.000028 8 H -0.002728 0.468720 -0.021466 -0.000053 -0.000058 0.000000 9 H 0.002265 -0.021466 0.455053 0.000042 0.000025 0.000093 10 H -0.000360 -0.000053 0.000042 0.509659 -0.028476 -0.001063 11 H -0.000822 -0.000058 0.000025 -0.028476 0.506700 -0.003293 12 H -0.000028 0.000000 0.000093 -0.001063 -0.003293 0.506704 13 H 0.000023 -0.000044 0.000036 0.003378 -0.001062 -0.028478 14 H 0.000000 0.000000 0.000027 0.000023 -0.000028 -0.000823 15 H 0.000000 0.000000 0.000010 -0.000044 0.000000 -0.000058 16 H 0.000027 0.000010 0.000022 0.000035 0.000093 0.000025 13 14 15 16 1 C -0.002278 -0.000068 0.000007 0.001307 2 C 0.002151 0.000024 0.000034 0.001271 3 C -0.042170 0.002273 0.000014 -0.001319 4 C 0.382910 -0.042424 0.002538 -0.002900 5 C -0.048611 0.403814 -0.052362 -0.049627 6 C 0.000874 -0.044976 0.397006 0.396639 7 H 0.000023 0.000000 0.000000 0.000027 8 H -0.000044 0.000000 0.000000 0.000010 9 H 0.000036 0.000027 0.000010 0.000022 10 H 0.003378 0.000023 -0.000044 0.000035 11 H -0.001062 -0.000028 0.000000 0.000093 12 H -0.028478 -0.000823 -0.000058 0.000025 13 H 0.509662 -0.000359 -0.000053 0.000042 14 H -0.000359 0.465892 -0.002728 0.002265 15 H -0.000053 -0.002728 0.468722 -0.021465 16 H 0.000042 0.002265 -0.021465 0.455046 Mulliken atomic charges: 1 1 C -0.207496 2 C -0.428079 3 C -0.457393 4 C -0.457392 5 C -0.207493 6 C -0.428081 7 H 0.217090 8 H 0.208381 9 H 0.218521 10 H 0.223981 11 H 0.224995 12 H 0.224992 13 H 0.223980 14 H 0.217088 15 H 0.208379 16 H 0.218528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009593 2 C -0.001177 3 C -0.008417 4 C -0.008420 5 C 0.009595 6 C -0.001174 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.040582 2 C -0.144083 3 C 0.066334 4 C 0.066329 5 C 0.040580 6 C -0.144080 7 H -0.000883 8 H 0.029017 9 H 0.050813 10 H -0.013743 11 H -0.028036 12 H -0.028033 13 H -0.013745 14 H -0.000885 15 H 0.029013 16 H 0.050819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039699 2 C -0.064252 3 C 0.024555 4 C 0.024551 5 C 0.039695 6 C -0.064248 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 654.9688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4497 ZZ= -38.4988 XY= 0.0005 XZ= 2.1561 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1470 YY= 0.0980 ZZ= 0.0489 XY= 0.0005 XZ= 2.1561 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 2.3602 ZZZ= 0.0004 XYY= 0.0002 XXY= -4.9988 XXZ= 0.0001 XZZ= -0.0015 YZZ= -0.5488 YYZ= -0.0005 XYZ= 3.3117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6736 YYYY= -243.2209 ZZZZ= -130.5574 XXXY= 0.0043 XXXZ= 19.6775 YYYX= -0.0006 YYYZ= 0.0013 ZZZX= 5.0561 ZZZY= -0.0007 XXYY= -117.4532 XXZZ= -111.0449 YYZZ= -63.4221 XXYZ= 0.0003 YYXZ= -4.3239 ZZXY= 0.0014 N-N= 2.237684882622D+02 E-N=-9.857948716777D+02 KE= 2.312701682727D+02 Exact polarizability: 52.285 0.002 59.408 3.765 0.001 52.232 Approx polarizability: 40.824 0.002 51.163 4.158 0.001 49.275 Full mass-weighted force constant matrix: Low frequencies --- -1.8756 -1.2957 -0.0003 -0.0003 0.0007 0.5090 Low frequencies --- 113.8493 137.3628 152.3160 Diagonal vibrational polarizability: 2.3452189 2.3561150 2.4415834 Diagonal vibrational hyperpolarizability: -0.0277869 -15.1936944 0.0171882 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 113.8493 137.3628 152.3160 Red. masses -- 2.3697 1.7458 2.5110 Frc consts -- 0.0181 0.0194 0.0343 IR Inten -- 0.0009 0.2729 0.0491 Raman Activ -- 13.8223 7.3050 4.6715 Depolar (P) -- 0.7469 0.7500 0.7255 Depolar (U) -- 0.8551 0.8571 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.04 -0.08 0.08 0.09 0.14 -0.08 -0.06 2 6 -0.14 0.12 0.14 0.08 -0.04 -0.02 0.17 0.00 0.03 3 6 0.02 -0.05 -0.02 -0.01 -0.01 -0.06 -0.01 0.08 0.02 4 6 -0.02 -0.05 0.02 -0.01 0.01 -0.06 0.01 0.08 -0.02 5 6 -0.03 -0.07 0.04 -0.08 -0.08 0.09 -0.14 -0.08 0.06 6 6 0.14 0.12 -0.14 0.08 0.04 -0.02 -0.17 0.00 -0.03 7 1 0.17 -0.23 -0.22 -0.26 0.24 0.31 0.24 -0.28 -0.18 8 1 -0.13 0.10 0.11 0.03 0.03 0.10 0.29 -0.14 -0.03 9 1 -0.28 0.28 0.33 0.26 -0.20 -0.25 0.09 0.20 0.15 10 1 0.04 -0.04 -0.01 -0.04 -0.15 -0.06 -0.03 0.24 0.00 11 1 0.00 -0.06 -0.03 0.07 0.03 -0.16 -0.12 0.02 0.14 12 1 0.00 -0.06 0.03 0.07 -0.03 -0.16 0.12 0.02 -0.14 13 1 -0.04 -0.04 0.01 -0.04 0.15 -0.06 0.03 0.24 0.00 14 1 -0.17 -0.23 0.22 -0.26 -0.24 0.31 -0.24 -0.28 0.18 15 1 0.13 0.10 -0.11 0.03 -0.03 0.10 -0.29 -0.14 0.03 16 1 0.28 0.28 -0.33 0.26 0.20 -0.25 -0.09 0.20 -0.15 4 5 6 A A A Frequencies -- 288.8185 314.3128 530.5677 Red. masses -- 2.0343 2.5876 2.3300 Frc consts -- 0.1000 0.1506 0.3864 IR Inten -- 0.3995 0.2379 0.0569 Raman Activ -- 1.8431 1.9060 2.7154 Depolar (P) -- 0.5112 0.7500 0.7500 Depolar (U) -- 0.6765 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.04 0.05 -0.05 0.15 0.03 0.12 2 6 -0.11 -0.06 -0.04 0.15 0.12 0.03 -0.04 -0.08 0.02 3 6 -0.10 0.07 0.11 -0.12 0.12 0.00 0.07 0.08 -0.01 4 6 0.10 0.07 -0.11 -0.12 -0.12 0.00 -0.07 0.08 0.01 5 6 0.03 -0.02 -0.01 -0.04 -0.05 -0.05 -0.15 0.03 -0.12 6 6 0.11 -0.06 0.04 0.15 -0.12 0.03 0.04 -0.08 -0.02 7 1 0.05 -0.04 -0.09 -0.05 -0.10 -0.06 0.20 0.01 0.07 8 1 -0.09 -0.10 -0.19 0.28 -0.03 0.13 -0.15 0.01 -0.29 9 1 -0.21 -0.05 0.07 0.20 0.32 0.00 -0.24 -0.30 0.20 10 1 -0.27 0.30 0.02 -0.15 0.28 -0.02 0.13 -0.14 0.02 11 1 -0.17 0.03 0.38 -0.12 0.11 0.21 0.02 0.07 -0.25 12 1 0.17 0.03 -0.38 -0.12 -0.11 0.21 -0.02 0.07 0.25 13 1 0.27 0.30 -0.02 -0.15 -0.28 -0.02 -0.13 -0.14 -0.02 14 1 -0.05 -0.04 0.09 -0.05 0.10 -0.06 -0.20 0.01 -0.07 15 1 0.09 -0.10 0.19 0.28 0.03 0.13 0.15 0.01 0.29 16 1 0.21 -0.05 -0.07 0.20 -0.32 0.00 0.24 -0.30 -0.20 7 8 9 A A A Frequencies -- 589.2120 629.2539 685.6295 Red. masses -- 1.2498 1.2668 1.9515 Frc consts -- 0.2556 0.2955 0.5405 IR Inten -- 12.7615 12.0744 3.3113 Raman Activ -- 2.6966 24.5712 0.6679 Depolar (P) -- 0.7500 0.7392 0.7500 Depolar (U) -- 0.8571 0.8501 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.01 0.09 -0.04 -0.04 0.05 0.06 0.11 2 6 0.02 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.05 0.02 3 6 0.00 -0.03 0.05 0.03 -0.01 0.00 -0.03 0.10 -0.11 4 6 0.00 0.03 0.05 -0.03 -0.01 0.00 -0.03 -0.10 -0.11 5 6 -0.06 -0.04 0.01 -0.09 -0.04 0.04 0.05 -0.06 0.11 6 6 0.02 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.05 0.02 7 1 0.08 -0.10 -0.16 -0.07 0.17 0.16 0.13 -0.15 0.00 8 1 0.23 -0.24 -0.19 -0.26 0.32 0.23 0.06 -0.15 -0.39 9 1 -0.06 0.24 0.10 0.11 -0.23 -0.16 -0.24 -0.10 0.26 10 1 0.13 -0.33 0.12 0.02 0.24 -0.02 -0.22 0.07 -0.18 11 1 0.13 0.06 -0.26 -0.10 -0.08 0.20 0.04 0.12 0.03 12 1 0.13 -0.06 -0.26 0.10 -0.08 -0.20 0.04 -0.12 0.03 13 1 0.13 0.33 0.12 -0.02 0.24 0.02 -0.22 -0.07 -0.18 14 1 0.08 0.10 -0.16 0.07 0.17 -0.16 0.13 0.15 0.00 15 1 0.23 0.24 -0.19 0.26 0.32 -0.23 0.06 0.15 -0.39 16 1 -0.06 -0.24 0.10 -0.11 -0.23 0.16 -0.24 0.10 0.26 10 11 12 A A A Frequencies -- 823.1526 913.0466 1041.9910 Red. masses -- 3.3655 2.4646 1.6910 Frc consts -- 1.3436 1.2105 1.0817 IR Inten -- 0.1285 0.8116 4.9470 Raman Activ -- 15.4755 3.1834 3.7619 Depolar (P) -- 0.0887 0.7500 0.7500 Depolar (U) -- 0.1629 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.12 -0.05 -0.15 -0.05 -0.01 0.00 0.05 0.04 2 6 -0.05 -0.08 0.05 -0.05 -0.07 0.04 -0.01 0.04 -0.02 3 6 -0.05 0.21 -0.15 0.16 0.07 -0.05 0.03 -0.16 -0.01 4 6 0.05 0.21 0.15 0.16 -0.07 -0.05 0.03 0.16 -0.01 5 6 0.10 -0.12 0.05 -0.15 0.05 -0.01 0.00 -0.05 0.04 6 6 0.05 -0.08 -0.05 -0.05 0.07 0.04 -0.01 -0.04 -0.02 7 1 -0.21 -0.17 0.07 -0.09 -0.07 -0.07 0.10 0.13 -0.07 8 1 -0.08 -0.03 0.28 0.17 -0.32 0.21 0.17 -0.17 -0.14 9 1 0.06 -0.06 -0.06 0.06 0.20 -0.03 0.04 0.12 -0.06 10 1 0.13 0.05 -0.07 0.00 0.22 -0.12 -0.32 0.13 -0.16 11 1 -0.16 0.16 -0.37 0.24 0.09 0.25 -0.16 -0.26 0.32 12 1 0.16 0.16 0.37 0.24 -0.09 0.25 -0.16 0.26 0.32 13 1 -0.13 0.05 0.07 0.00 -0.22 -0.12 -0.32 -0.13 -0.16 14 1 0.21 -0.17 -0.07 -0.09 0.07 -0.07 0.10 -0.13 -0.07 15 1 0.08 -0.03 -0.28 0.17 0.32 0.21 0.17 0.17 -0.14 16 1 -0.06 -0.06 0.06 0.06 -0.20 -0.03 0.04 -0.12 -0.06 13 14 15 A A A Frequencies -- 1073.1897 1097.0991 1107.0326 Red. masses -- 2.0798 1.5017 1.2496 Frc consts -- 1.4113 1.0649 0.9023 IR Inten -- 0.0659 5.9039 100.3700 Raman Activ -- 6.6797 1.6879 1.0312 Depolar (P) -- 0.6838 0.1134 0.7500 Depolar (U) -- 0.8122 0.2037 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 2 6 -0.07 -0.05 0.03 0.01 -0.03 -0.05 -0.05 0.06 0.07 3 6 0.18 0.05 0.08 -0.05 0.03 0.12 -0.01 0.02 0.00 4 6 -0.18 0.05 -0.08 0.04 0.03 -0.12 -0.01 -0.02 0.00 5 6 0.03 -0.01 -0.01 -0.03 -0.02 0.02 0.01 0.01 -0.01 6 6 0.07 -0.05 -0.03 -0.01 -0.03 0.05 -0.05 -0.06 0.07 7 1 0.08 0.15 -0.10 0.13 0.10 -0.11 0.10 -0.15 -0.13 8 1 0.17 -0.31 0.24 -0.14 0.18 0.36 0.14 -0.18 -0.20 9 1 0.14 0.18 -0.14 0.03 0.18 -0.03 0.28 -0.37 -0.36 10 1 0.26 0.18 0.10 -0.05 -0.35 0.14 0.05 -0.02 0.02 11 1 0.17 0.04 0.16 -0.01 0.06 -0.27 0.02 0.03 -0.05 12 1 -0.17 0.04 -0.16 0.01 0.06 0.28 0.02 -0.03 -0.05 13 1 -0.26 0.18 -0.10 0.05 -0.35 -0.14 0.05 0.02 0.02 14 1 -0.08 0.15 0.10 -0.13 0.10 0.11 0.10 0.15 -0.13 15 1 -0.17 -0.31 -0.24 0.14 0.18 -0.36 0.14 0.18 -0.20 16 1 -0.14 0.18 0.14 -0.03 0.17 0.03 0.28 0.36 -0.36 16 17 18 A A A Frequencies -- 1116.0192 1164.8841 1173.4076 Red. masses -- 1.2548 1.1673 1.2616 Frc consts -- 0.9208 0.9332 1.0235 IR Inten -- 37.3263 2.9415 1.7531 Raman Activ -- 3.1636 0.3209 6.0437 Depolar (P) -- 0.7470 0.7500 0.7317 Depolar (U) -- 0.8552 0.8571 0.8451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 0.04 0.05 -0.06 0.05 0.05 2 6 0.05 -0.06 -0.05 0.02 -0.03 -0.03 0.03 -0.03 -0.02 3 6 0.03 -0.01 -0.03 0.00 -0.01 0.00 0.03 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.01 0.00 -0.03 0.00 0.02 5 6 0.02 0.01 -0.01 -0.03 -0.04 0.05 0.06 0.05 -0.05 6 6 -0.05 -0.06 0.05 0.02 0.03 -0.03 -0.03 -0.03 0.02 7 1 -0.15 0.11 0.17 0.30 -0.28 -0.36 0.23 -0.40 -0.32 8 1 -0.12 0.14 0.13 -0.17 0.21 0.28 -0.19 0.24 0.17 9 1 -0.30 0.32 0.39 0.09 -0.04 -0.11 0.03 -0.13 -0.04 10 1 0.04 0.12 -0.03 -0.12 -0.05 -0.04 0.00 0.09 -0.04 11 1 0.04 -0.01 0.10 0.04 0.02 0.03 0.10 0.03 0.12 12 1 -0.04 -0.01 -0.10 0.04 -0.02 0.03 -0.10 0.03 -0.12 13 1 -0.04 0.12 0.03 -0.12 0.05 -0.04 0.00 0.09 0.04 14 1 0.15 0.11 -0.17 0.30 0.28 -0.36 -0.23 -0.40 0.32 15 1 0.12 0.14 -0.13 -0.17 -0.21 0.28 0.19 0.24 -0.17 16 1 0.30 0.32 -0.39 0.09 0.04 -0.11 -0.03 -0.13 0.04 19 20 21 A A A Frequencies -- 1222.6604 1241.2926 1359.4735 Red. masses -- 1.4827 1.6048 1.1573 Frc consts -- 1.3059 1.4568 1.2602 IR Inten -- 2.0610 2.5848 2.5293 Raman Activ -- 2.3392 0.7342 4.9319 Depolar (P) -- 0.7500 0.7349 0.7500 Depolar (U) -- 0.8571 0.8472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.02 -0.06 -0.05 -0.06 0.00 0.05 0.04 2 6 -0.08 -0.04 -0.01 0.05 0.03 0.03 -0.01 -0.02 -0.01 3 6 -0.04 0.05 0.00 0.03 0.03 0.10 -0.01 -0.01 -0.04 4 6 -0.04 -0.05 0.00 -0.03 0.03 -0.10 -0.01 0.01 -0.04 5 6 0.10 0.00 0.02 0.06 -0.05 0.06 0.00 -0.05 0.04 6 6 -0.08 0.04 -0.01 -0.05 0.03 -0.03 -0.01 0.02 -0.01 7 1 0.16 0.33 -0.03 -0.22 -0.18 0.11 0.06 -0.04 -0.04 8 1 0.12 -0.23 0.30 -0.08 0.16 -0.24 0.03 -0.07 0.06 9 1 0.14 0.28 -0.17 -0.10 -0.27 0.13 0.01 0.06 -0.01 10 1 -0.12 -0.14 -0.03 0.19 -0.06 0.18 0.49 0.32 0.14 11 1 -0.06 0.05 -0.12 0.29 0.16 0.02 -0.29 -0.15 -0.08 12 1 -0.06 -0.05 -0.12 -0.29 0.16 -0.02 -0.29 0.15 -0.08 13 1 -0.12 0.14 -0.03 -0.19 -0.06 -0.18 0.49 -0.32 0.14 14 1 0.16 -0.33 -0.03 0.22 -0.18 -0.11 0.06 0.04 -0.04 15 1 0.12 0.23 0.30 0.08 0.16 0.24 0.03 0.07 0.06 16 1 0.14 -0.28 -0.17 0.10 -0.27 -0.13 0.01 -0.06 -0.01 22 23 24 A A A Frequencies -- 1417.7636 1476.3937 1479.1121 Red. masses -- 1.1695 1.2578 1.2604 Frc consts -- 1.3850 1.6153 1.6246 IR Inten -- 1.5412 2.3326 0.2067 Raman Activ -- 8.4710 20.2420 22.8860 Depolar (P) -- 0.7327 0.7500 0.3822 Depolar (U) -- 0.8457 0.8571 0.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.05 -0.01 0.04 -0.05 -0.01 -0.05 2 6 -0.03 -0.01 0.00 -0.05 0.03 -0.06 0.05 -0.02 0.06 3 6 -0.03 0.01 -0.04 0.01 0.00 0.00 0.02 0.01 -0.02 4 6 0.03 0.01 0.04 0.01 0.00 0.00 -0.02 0.01 0.02 5 6 -0.06 0.00 0.01 0.05 0.01 0.04 0.05 -0.01 0.05 6 6 0.03 -0.01 0.00 -0.05 -0.03 -0.06 -0.05 -0.02 -0.06 7 1 -0.03 -0.03 0.08 -0.22 -0.49 0.31 0.18 0.45 -0.27 8 1 0.02 -0.06 0.11 -0.01 0.00 -0.01 0.00 0.01 -0.01 9 1 0.03 0.04 -0.05 0.09 0.25 -0.18 -0.08 -0.24 0.16 10 1 -0.21 -0.09 -0.11 -0.01 -0.04 0.00 -0.25 -0.06 -0.13 11 1 0.54 0.29 0.17 0.03 0.00 0.06 0.04 0.02 0.01 12 1 -0.54 0.29 -0.17 0.03 0.00 0.06 -0.04 0.02 -0.01 13 1 0.21 -0.09 0.11 -0.01 0.04 0.00 0.25 -0.06 0.13 14 1 0.03 -0.03 -0.08 -0.22 0.49 0.31 -0.18 0.45 0.27 15 1 -0.02 -0.06 -0.11 -0.01 0.00 -0.01 0.00 0.01 0.01 16 1 -0.03 0.04 0.05 0.09 -0.25 -0.18 0.08 -0.24 -0.16 25 26 27 A A A Frequencies -- 1509.3740 1532.3947 1609.1605 Red. masses -- 1.4407 1.3724 1.2070 Frc consts -- 1.9339 1.8988 1.8415 IR Inten -- 1.5695 5.4448 0.4496 Raman Activ -- 10.7556 3.6436 26.3865 Depolar (P) -- 0.1669 0.7500 0.7500 Depolar (U) -- 0.2860 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.03 -0.01 0.00 -0.03 -0.07 0.05 2 6 0.00 0.03 -0.03 0.01 0.01 -0.01 0.01 -0.01 0.01 3 6 0.12 0.04 0.02 0.09 0.08 0.04 0.00 0.03 -0.03 4 6 -0.12 0.04 -0.02 0.09 -0.08 0.04 0.00 -0.03 -0.03 5 6 0.01 -0.03 -0.01 -0.03 0.01 0.00 -0.03 0.07 0.05 6 6 0.00 0.03 0.03 0.01 -0.01 -0.01 0.01 0.01 0.01 7 1 -0.13 -0.20 0.12 -0.04 -0.05 0.00 0.11 0.17 -0.08 8 1 -0.03 0.06 -0.08 -0.01 0.03 -0.05 -0.19 0.22 -0.36 9 1 0.03 0.08 -0.06 -0.01 -0.01 0.01 0.19 0.31 -0.14 10 1 -0.52 -0.20 -0.23 -0.22 -0.13 -0.08 0.13 -0.15 0.05 11 1 -0.13 -0.09 -0.01 -0.54 -0.23 -0.25 -0.04 -0.01 0.19 12 1 0.13 -0.09 0.01 -0.54 0.23 -0.25 -0.04 0.01 0.19 13 1 0.52 -0.20 0.23 -0.22 0.13 -0.08 0.13 0.15 0.05 14 1 0.13 -0.20 -0.12 -0.04 0.05 0.00 0.11 -0.17 -0.08 15 1 0.03 0.06 0.08 -0.01 -0.03 -0.05 -0.19 -0.22 -0.36 16 1 -0.03 0.08 0.06 -0.01 0.01 0.01 0.19 -0.31 -0.14 28 29 30 A A A Frequencies -- 1618.8897 1647.2191 1657.5987 Red. masses -- 1.1635 1.0963 1.0710 Frc consts -- 1.7966 1.7526 1.7338 IR Inten -- 2.3698 4.8502 17.6592 Raman Activ -- 5.4564 17.6856 14.3377 Depolar (P) -- 0.3486 0.4995 0.7500 Depolar (U) -- 0.5169 0.6662 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.04 -0.01 -0.01 0.01 -0.01 -0.02 0.01 2 6 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.01 3 6 0.01 0.00 0.01 -0.01 0.04 -0.04 0.00 -0.03 0.04 4 6 -0.01 0.00 -0.01 0.01 0.04 0.04 0.00 0.03 0.04 5 6 -0.02 0.06 0.04 0.01 -0.01 -0.01 -0.01 0.02 0.01 6 6 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.01 0.01 7 1 -0.10 -0.16 0.07 0.03 0.05 -0.02 0.02 0.03 -0.01 8 1 0.21 -0.23 0.38 -0.02 0.03 -0.04 -0.09 0.09 -0.15 9 1 -0.21 -0.34 0.16 0.01 0.04 -0.01 0.09 0.16 -0.06 10 1 -0.03 -0.10 0.01 0.18 -0.46 0.09 -0.16 0.42 -0.08 11 1 -0.11 -0.07 0.04 -0.12 -0.06 0.47 0.14 0.09 -0.43 12 1 0.11 -0.07 -0.04 0.12 -0.06 -0.47 0.14 -0.09 -0.43 13 1 0.03 -0.10 -0.01 -0.18 -0.46 -0.09 -0.16 -0.42 -0.08 14 1 0.10 -0.16 -0.07 -0.03 0.05 0.02 0.02 -0.03 -0.01 15 1 -0.21 -0.23 -0.38 0.02 0.03 0.04 -0.09 -0.09 -0.15 16 1 0.21 -0.34 -0.16 -0.01 0.04 0.01 0.09 -0.16 -0.06 31 32 33 A A A Frequencies -- 1859.1767 1862.5235 3178.8688 Red. masses -- 3.9116 3.8594 1.0647 Frc consts -- 7.9661 7.8880 6.3393 IR Inten -- 8.2388 7.0424 13.9925 Raman Activ -- 6.0622 20.0263 39.5267 Depolar (P) -- 0.7500 0.0007 0.7500 Depolar (U) -- 0.8571 0.0015 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.20 0.17 0.04 0.20 -0.17 0.00 0.00 0.00 2 6 0.01 0.18 -0.17 -0.01 -0.18 0.16 0.00 0.00 0.00 3 6 0.00 0.02 -0.01 0.00 -0.01 0.02 0.02 -0.05 0.02 4 6 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.02 0.05 0.02 5 6 -0.04 0.20 0.17 -0.04 0.20 0.17 0.00 0.00 0.00 6 6 0.01 -0.18 -0.17 0.01 -0.18 -0.16 0.00 0.00 0.00 7 1 0.21 0.19 -0.02 -0.21 -0.19 0.02 0.03 0.00 0.03 8 1 0.25 -0.02 0.22 -0.24 0.02 -0.21 0.00 0.00 0.00 9 1 -0.28 -0.25 0.02 0.27 0.26 -0.02 0.00 0.00 0.00 10 1 0.06 0.12 0.00 -0.05 -0.13 0.01 0.11 -0.03 -0.24 11 1 0.08 0.07 -0.08 -0.14 -0.09 0.03 -0.30 0.58 0.05 12 1 0.08 -0.07 -0.08 0.14 -0.09 -0.03 -0.30 -0.58 0.05 13 1 0.06 -0.12 0.00 0.05 -0.13 -0.01 0.11 0.03 -0.24 14 1 0.21 -0.19 -0.02 0.21 -0.19 -0.02 0.03 0.00 0.03 15 1 0.25 0.02 0.22 0.24 0.02 0.21 0.00 0.00 0.00 16 1 -0.28 0.25 0.02 -0.27 0.26 0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3192.4267 3206.9674 3220.4066 Red. masses -- 1.0588 1.1005 1.0949 Frc consts -- 6.3576 6.6684 6.6905 IR Inten -- 31.1530 14.4367 36.8971 Raman Activ -- 194.0636 134.5156 20.6957 Depolar (P) -- 0.0986 0.7389 0.7500 Depolar (U) -- 0.1794 0.8498 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.03 0.03 -0.04 -0.04 0.03 -0.02 -0.05 4 6 0.00 0.03 0.03 -0.03 -0.04 0.04 0.03 0.02 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.01 -0.04 0.00 0.00 0.00 -0.02 0.00 -0.02 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 10 1 -0.19 0.05 0.45 -0.19 0.02 0.46 -0.25 0.04 0.61 11 1 0.23 -0.44 -0.04 -0.22 0.44 0.02 -0.11 0.23 0.00 12 1 -0.23 -0.44 0.04 0.22 0.44 -0.02 -0.11 -0.23 0.00 13 1 0.20 0.05 -0.45 0.19 0.02 -0.46 -0.25 -0.04 0.61 14 1 0.04 0.01 0.04 0.00 0.00 0.00 -0.02 0.00 -0.02 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 3299.6055 3300.2896 3329.2585 Red. masses -- 1.0811 1.0812 1.0725 Frc consts -- 6.9352 6.9383 7.0037 IR Inten -- 39.3060 2.0024 13.4770 Raman Activ -- 15.4548 109.2211 30.7957 Depolar (P) -- 0.7500 0.4916 0.7500 Depolar (U) -- 0.8571 0.6592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.04 0.00 -0.04 -0.01 0.01 -0.02 2 6 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.04 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.04 0.04 0.00 0.04 -0.01 -0.01 -0.02 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.04 0.03 7 1 0.49 -0.04 0.43 0.49 -0.04 0.43 0.18 -0.02 0.16 8 1 -0.18 -0.16 0.01 -0.19 -0.16 0.01 0.39 0.33 -0.02 9 1 0.07 -0.01 0.06 0.07 -0.01 0.06 -0.31 0.04 -0.28 10 1 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 0.01 11 1 0.01 -0.02 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 12 1 0.01 0.02 0.00 -0.02 -0.03 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.01 14 1 0.49 0.04 0.43 -0.49 -0.04 -0.43 0.18 0.02 0.16 15 1 -0.18 0.16 0.01 0.19 -0.16 -0.01 0.39 -0.33 -0.02 16 1 0.07 0.01 0.06 -0.07 -0.01 -0.06 -0.31 -0.04 -0.28 40 41 42 A A A Frequencies -- 3329.4768 3401.0111 3402.0300 Red. masses -- 1.0723 1.1128 1.1125 Frc consts -- 7.0036 7.5840 7.5859 IR Inten -- 6.0599 31.3874 3.9821 Raman Activ -- 233.2787 48.8242 40.4382 Depolar (P) -- 0.0759 0.7500 0.6741 Depolar (U) -- 0.1410 0.8571 0.8053 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.04 -0.03 0.06 0.02 0.03 -0.06 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.04 0.03 0.06 -0.02 0.03 0.06 -0.02 0.03 7 1 -0.18 0.02 -0.16 -0.05 0.01 -0.05 0.06 -0.01 0.05 8 1 -0.39 -0.33 0.02 -0.31 -0.27 0.02 0.31 0.27 -0.02 9 1 0.31 -0.04 0.28 -0.41 0.07 -0.38 0.41 -0.07 0.38 10 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 0.18 0.02 0.16 -0.05 -0.01 -0.05 -0.06 -0.01 -0.05 15 1 0.39 -0.33 -0.02 -0.31 0.27 0.02 -0.31 0.28 0.02 16 1 -0.31 -0.04 -0.28 -0.41 -0.07 -0.38 -0.41 -0.07 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 340.87357 695.04967 833.32141 X 0.99996 0.00000 0.00892 Y 0.00000 1.00000 0.00000 Z -0.00892 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25409 0.12462 0.10394 Rotational constants (GHZ): 5.29446 2.59656 2.16572 Zero-point vibrational energy 402570.4 (Joules/Mol) 96.21664 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.80 197.63 219.15 415.54 452.23 (Kelvin) 763.37 847.74 905.35 986.47 1184.33 1313.67 1499.19 1544.08 1578.48 1592.77 1605.70 1676.01 1688.27 1759.13 1785.94 1955.98 2039.84 2124.20 2128.11 2171.65 2204.77 2315.22 2329.22 2369.98 2384.91 2674.94 2679.75 4573.68 4593.18 4614.11 4633.44 4747.39 4748.37 4790.05 4790.37 4893.29 4894.76 Zero-point correction= 0.153331 (Hartree/Particle) Thermal correction to Energy= 0.160017 Thermal correction to Enthalpy= 0.160961 Thermal correction to Gibbs Free Energy= 0.122887 Sum of electronic and zero-point Energies= -231.534385 Sum of electronic and thermal Energies= -231.527699 Sum of electronic and thermal Enthalpies= -231.526755 Sum of electronic and thermal Free Energies= -231.564829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.412 23.249 80.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.782 Vibrational 98.635 17.288 14.222 Vibration 1 0.607 1.938 3.202 Vibration 2 0.614 1.916 2.840 Vibration 3 0.619 1.900 2.643 Vibration 4 0.685 1.695 1.481 Vibration 5 0.702 1.646 1.340 Vibration 6 0.886 1.182 0.586 Vibration 7 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.299146D-56 -56.524116 -130.151587 Total V=0 0.100714D+15 14.003089 32.243305 Vib (Bot) 0.643471D-69 -69.191471 -159.319249 Vib (Bot) 1 0.179748D+01 0.254663 0.586384 Vib (Bot) 2 0.148133D+01 0.170650 0.392937 Vib (Bot) 3 0.133034D+01 0.123964 0.285437 Vib (Bot) 4 0.662549D+00 -0.178782 -0.411661 Vib (Bot) 5 0.600094D+00 -0.221781 -0.510669 Vib (Bot) 6 0.301271D+00 -0.521043 -1.199747 Vib (Bot) 7 0.256230D+00 -0.591369 -1.361678 Vib (V=0) 0.216638D+02 1.335735 3.075643 Vib (V=0) 1 0.236572D+01 0.373964 0.861083 Vib (V=0) 2 0.206343D+01 0.314590 0.724371 Vib (V=0) 3 0.192120D+01 0.283573 0.652951 Vib (V=0) 4 0.133004D+01 0.123866 0.285211 Vib (V=0) 5 0.128110D+01 0.107582 0.247717 Vib (V=0) 6 0.108375D+01 0.034929 0.080427 Vib (V=0) 7 0.106183D+01 0.026055 0.059995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.159059D+06 5.201557 11.977028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001993 -0.000003926 -0.000001683 2 6 -0.000003589 0.000005359 -0.000006605 3 6 -0.000002616 -0.000014916 0.000000792 4 6 0.000003083 0.000005610 0.000013083 5 6 -0.000001046 0.000005882 0.000001430 6 6 0.000002998 0.000003808 -0.000006207 7 1 -0.000001592 0.000001031 0.000001144 8 1 0.000002454 0.000000848 0.000003270 9 1 0.000002372 -0.000000781 -0.000000584 10 1 0.000005225 0.000003025 0.000001582 11 1 -0.000001436 0.000001950 0.000000055 12 1 0.000001020 -0.000003671 -0.000001371 13 1 -0.000005769 -0.000002554 -0.000002834 14 1 0.000002310 -0.000000760 -0.000001382 15 1 -0.000003379 -0.000003386 -0.000000411 16 1 -0.000002029 0.000002482 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014916 RMS 0.000004155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009692 RMS 0.000002753 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00192 0.00279 0.01040 0.02402 0.02653 Eigenvalues --- 0.03503 0.03665 0.04559 0.05179 0.05200 Eigenvalues --- 0.05246 0.05268 0.05378 0.09448 0.10100 Eigenvalues --- 0.12748 0.12749 0.13556 0.13743 0.14294 Eigenvalues --- 0.15818 0.16271 0.16504 0.20738 0.20934 Eigenvalues --- 0.26520 0.26523 0.30583 0.34448 0.35732 Eigenvalues --- 0.35967 0.37236 0.37331 0.38398 0.38775 Eigenvalues --- 0.38777 0.39753 0.39826 0.40711 0.41611 Eigenvalues --- 0.74102 0.741951000.000001000.000001000.00000 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 Angle between quadratic step and forces= 73.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010111 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48653 0.00001 0.00000 0.00001 0.00001 2.48654 R2 2.86255 0.00000 0.00000 0.00001 0.00001 2.86256 R3 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R4 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R5 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R6 2.90885 0.00001 0.00000 0.00003 0.00003 2.90888 R7 2.05324 -0.00001 0.00000 -0.00001 -0.00001 2.05322 R8 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R9 2.86253 0.00001 0.00000 0.00003 0.00003 2.86256 R10 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R11 2.05324 -0.00001 0.00000 -0.00002 -0.00002 2.05322 R12 2.48653 0.00001 0.00000 0.00001 0.00001 2.48654 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 A1 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A2 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A3 1.98960 0.00000 0.00000 -0.00001 -0.00001 1.98959 A4 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A5 2.13914 0.00000 0.00000 0.00001 0.00001 2.13915 A6 2.02905 0.00000 0.00000 -0.00002 -0.00002 2.02904 A7 2.03178 0.00000 0.00000 -0.00001 -0.00001 2.03177 A8 1.90541 0.00000 0.00000 0.00000 0.00000 1.90540 A9 1.87321 0.00000 0.00000 0.00003 0.00003 1.87324 A10 1.90942 0.00000 0.00000 -0.00002 -0.00002 1.90941 A11 1.88478 0.00000 0.00000 -0.00001 -0.00001 1.88477 A12 1.85046 0.00000 0.00000 0.00001 0.00001 1.85047 A13 2.03176 0.00000 0.00000 0.00001 0.00001 2.03177 A14 1.88479 0.00000 0.00000 -0.00002 -0.00002 1.88477 A15 1.90944 0.00000 0.00000 -0.00003 -0.00003 1.90941 A16 1.87321 0.00000 0.00000 0.00003 0.00003 1.87324 A17 1.90541 0.00000 0.00000 -0.00001 -0.00001 1.90540 A18 1.85045 0.00000 0.00000 0.00002 0.00002 1.85047 A19 2.21853 0.00000 0.00000 0.00001 0.00001 2.21854 A20 1.98960 0.00000 0.00000 -0.00001 -0.00001 1.98959 A21 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A22 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A23 2.13914 0.00000 0.00000 0.00001 0.00001 2.13915 A24 2.02906 0.00000 0.00000 -0.00003 -0.00003 2.02904 D1 3.11867 0.00000 0.00000 -0.00003 -0.00003 3.11864 D2 -0.04079 0.00000 0.00000 0.00005 0.00005 -0.04074 D3 -0.00150 0.00000 0.00000 -0.00007 -0.00007 -0.00157 D4 3.12223 0.00000 0.00000 0.00002 0.00002 3.12224 D5 -0.02765 0.00000 0.00000 -0.00013 -0.00013 -0.02778 D6 2.14404 0.00000 0.00000 -0.00017 -0.00017 2.14387 D7 -2.14084 0.00000 0.00000 -0.00014 -0.00014 -2.14098 D8 3.09341 0.00000 0.00000 -0.00010 -0.00010 3.09332 D9 -1.01809 0.00000 0.00000 -0.00013 -0.00013 -1.01822 D10 0.98022 0.00000 0.00000 -0.00010 -0.00010 0.98011 D11 1.32252 0.00000 0.00000 -0.00007 -0.00007 1.32245 D12 -2.85363 0.00000 0.00000 -0.00004 -0.00004 -2.85367 D13 -0.84711 0.00000 0.00000 -0.00004 -0.00004 -0.84716 D14 -0.84712 0.00000 0.00000 -0.00004 -0.00004 -0.84716 D15 1.25992 0.00000 0.00000 -0.00001 -0.00001 1.25991 D16 -3.01675 0.00000 0.00000 -0.00002 -0.00002 -3.01676 D17 -2.85363 0.00000 0.00000 -0.00004 -0.00004 -2.85367 D18 -0.74659 0.00000 0.00000 -0.00002 -0.00002 -0.74661 D19 1.25993 0.00000 0.00000 -0.00002 -0.00002 1.25991 D20 -0.02797 0.00000 0.00000 0.00019 0.00019 -0.02778 D21 3.09311 0.00000 0.00000 0.00020 0.00020 3.09332 D22 -2.14117 0.00000 0.00000 0.00019 0.00019 -2.14098 D23 0.97992 0.00000 0.00000 0.00020 0.00020 0.98011 D24 2.14372 0.00000 0.00000 0.00015 0.00015 2.14387 D25 -1.01838 0.00000 0.00000 0.00016 0.00016 -1.01822 D26 3.11870 0.00000 0.00000 -0.00006 -0.00006 3.11864 D27 -0.04075 0.00000 0.00000 0.00001 0.00001 -0.04074 D28 -0.00150 0.00000 0.00000 -0.00007 -0.00007 -0.00157 D29 3.12224 0.00000 0.00000 0.00000 0.00000 3.12224 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.837535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0771 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0736 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0719 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5393 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5148 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0877 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0865 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1128 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8814 -DE/DX = 0.0 ! ! A3 A(3,1,7) 113.9957 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1725 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.5639 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.2562 -DE/DX = 0.0 ! ! A7 A(1,3,4) 116.4124 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.1719 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.327 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4019 -DE/DX = 0.0 ! ! A11 A(4,3,11) 107.9899 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.0236 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.4113 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.9906 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4027 -DE/DX = 0.0 ! ! A16 A(5,4,12) 107.327 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.1719 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.0232 -DE/DX = 0.0 ! ! A19 A(4,5,6) 127.1123 -DE/DX = 0.0 ! ! A20 A(4,5,14) 113.9958 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.8819 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1723 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.5635 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2568 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 178.6866 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -2.3371 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.086 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 178.8903 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -1.5842 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 122.8443 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -122.6613 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 177.2394 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -58.3322 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 56.1623 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 75.7746 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -163.5011 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -48.5361 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -48.5361 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 72.1882 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -172.8468 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -163.5009 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -42.7765 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 72.1885 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -1.6026 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 177.2224 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -122.6799 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 56.1451 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 122.8261 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -58.3489 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 178.6883 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -2.3346 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.0858 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 178.8913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Gauche_1_HF_OPTFREQ_kg a08||0,1|C,-0.4376141379,-4.026700242,-2.4630842244|C,0.4177826755,-3. 1338106671,-2.9129889337|C,-1.3193928569,-3.9110054916,-1.2368373167|C ,-1.1740250817,-2.6220319155,-0.4080721718|C,-1.8130382718,-1.37513237 33,-0.9838178653|C,-2.4533639144,-1.2672096965,-2.1282407014|H,-0.5367 519127,-4.9625018134,-2.9871995284|H,1.0128583586,-3.3248217153,-3.785 8800806|H,0.5513678161,-2.1772450847,-2.4480078424|H,-2.3578634511,-4. 0357596254,-1.5310373796|H,-1.0871876867,-4.7541451956,-0.5901568613|H ,-1.6246330508,-2.7965560781,0.5663447129|H,-0.1210602687,-2.429720160 5,-0.2214591255|H,-1.7288005884,-0.5075872034,-0.3509524383|H,-2.88949 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:41:04 2011.