Entering Link 1 = C:\G03W\l1.exe PID= 2576. 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_2_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_2_HF_OPTFREQ_kga08 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4825 -3.96756 -2.41176 C -1.01191 -4.15144 -3.62949 C -1.28408 -3.98884 -1.13429 C -1.16462 -2.65522 -0.38205 C -1.73717 -1.52113 -1.19456 C -1.00686 -0.50634 -1.67749 H 0.60209 -3.78519 -2.32096 H -0.3821 -4.12367 -4.53209 H -2.08827 -4.33533 -3.76488 H -2.35662 -4.21342 -1.33964 H -0.89488 -4.8179 -0.49657 H -1.7234 -2.71001 0.58233 H -0.09718 -2.46103 -0.12507 H -2.82048 -1.54989 -1.40316 H -1.47185 0.29524 -2.2717 H 0.07713 -0.44453 -1.49866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3405 estimate D2E/DX2 ! ! R2 R(1,3) 1.5083 estimate D2E/DX2 ! ! R3 R(1,7) 1.1036 estimate D2E/DX2 ! ! R4 R(2,8) 1.101 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.5358 estimate D2E/DX2 ! ! R7 R(3,10) 1.1149 estimate D2E/DX2 ! ! R8 R(3,11) 1.116 estimate D2E/DX2 ! ! R9 R(4,5) 1.508 estimate D2E/DX2 ! ! R10 R(4,12) 1.1159 estimate D2E/DX2 ! ! R11 R(4,13) 1.115 estimate D2E/DX2 ! ! R12 R(5,6) 1.3403 estimate D2E/DX2 ! ! R13 R(5,14) 1.1036 estimate D2E/DX2 ! ! R14 R(6,15) 1.1008 estimate D2E/DX2 ! ! R15 R(6,16) 1.1004 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.8883 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.049 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.0623 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.0218 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4015 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.5767 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.1775 estimate D2E/DX2 ! ! A8 A(1,3,10) 110.9844 estimate D2E/DX2 ! ! A9 A(1,3,11) 108.0066 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.8746 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.759 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.9239 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.0759 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.9806 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.7913 estimate D2E/DX2 ! ! A16 A(5,4,12) 108.2062 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.8969 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.7832 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.825 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.0605 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.1112 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.0416 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.3823 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5758 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.8375 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -0.1708 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.0543 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.954 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -120.5411 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 2.0798 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 118.9846 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 59.2461 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -178.133 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -61.2282 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 62.9947 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -177.243 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -60.0256 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -60.2643 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 59.498 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 176.7155 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -177.5711 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -57.8088 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 59.4086 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -114.6413 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 64.6964 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 124.5448 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -56.1175 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 7.7404 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -172.9219 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.588 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.206 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.263 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.531 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 -0.482497 -3.967562 -2.411758 2 6 0 -1.011906 -4.151441 -3.629494 3 6 0 -1.284076 -3.988841 -1.134293 4 6 0 -1.164617 -2.655216 -0.382054 5 6 0 -1.737165 -1.521126 -1.194564 6 6 0 -1.006863 -0.506341 -1.677486 7 1 0 0.602090 -3.785186 -2.320955 8 1 0 -0.382102 -4.123674 -4.532093 9 1 0 -2.088274 -4.335328 -3.764883 10 1 0 -2.356615 -4.213415 -1.339639 11 1 0 -0.894883 -4.817899 -0.496568 12 1 0 -1.723400 -2.710011 0.582327 13 1 0 -0.097180 -2.461029 -0.125065 14 1 0 -2.820481 -1.549890 -1.403161 15 1 0 -1.471845 0.295241 -2.271701 16 1 0 0.077131 -0.444534 -1.498662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340510 0.000000 3 C 1.508277 2.515262 0.000000 4 C 2.511422 3.578809 1.535803 0.000000 5 C 3.006793 3.656972 2.509689 1.508026 0.000000 6 C 3.576893 4.134866 3.535493 2.514099 1.340277 7 H 1.103556 2.109834 2.237692 2.856120 3.444828 8 H 2.128443 1.100958 3.518065 4.471188 4.443934 9 H 2.131835 1.100324 2.772506 3.888374 3.827473 10 H 2.173063 2.656223 1.114872 2.183074 2.766439 11 H 2.135670 3.205166 1.116020 2.182445 3.473521 12 H 3.476467 4.508146 2.185222 1.115917 2.137985 13 H 2.765335 3.996904 2.182080 1.114977 2.171819 14 H 3.511207 3.872411 2.895050 2.237474 1.103591 15 H 4.378346 4.672058 4.436475 3.517151 2.128335 16 H 3.682208 4.412211 3.814153 2.770535 2.131477 6 7 8 9 10 6 C 0.000000 7 H 3.708586 0.000000 8 H 4.650183 2.443837 0.000000 9 H 4.493086 3.102522 1.882666 0.000000 10 H 3.959592 3.146474 3.754799 2.443088 0.000000 11 H 4.471760 2.576007 4.126785 3.512683 1.792437 12 H 3.236718 3.872073 5.473099 4.655429 2.520940 13 H 2.656754 2.657876 4.718841 4.552552 3.106621 14 H 2.110322 4.189616 4.728665 3.724584 2.704362 15 H 1.100833 4.577501 5.081705 4.904258 4.688234 16 H 1.100382 3.480187 4.790477 4.996300 4.489195 11 12 13 14 15 11 H 0.000000 12 H 2.508714 0.000000 13 H 2.515786 1.790806 0.000000 14 H 3.899964 2.547868 3.143258 0.000000 15 H 5.443178 4.152143 3.754301 2.444931 0.000000 16 H 4.590787 3.564381 2.446100 3.102755 1.882600 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 1.407716 -0.094962 -0.477039 2 6 0 2.086883 -1.008840 0.230440 3 6 0 0.737517 1.111522 0.131342 4 6 0 -0.771804 1.109897 -0.152625 5 6 0 -1.441825 -0.082496 0.482523 6 6 0 -2.023702 -1.069510 -0.212866 7 1 0 1.321265 -0.219443 -1.570138 8 1 0 2.556060 -1.874182 -0.262677 9 1 0 2.196585 -0.923277 1.321933 10 1 0 0.916258 1.155462 1.230915 11 1 0 1.203530 2.024375 -0.310284 12 1 0 -1.238901 2.034433 0.262495 13 1 0 -0.948881 1.126060 -1.253333 14 1 0 -1.434043 -0.134649 1.584854 15 1 0 -2.494319 -1.923207 0.298557 16 1 0 -2.046270 -1.059251 -1.312969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3132153 2.3673430 1.8694531 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 218.4815372528 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) = -231.683910903 A.U. after 12 cycles Convg = 0.2831D-08 -V/T = 2.0040 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 -- -11.17698 -11.17668 -11.17620 -11.17592 -11.16370 Alpha occ. eigenvalues -- -11.16333 -1.09662 -1.03800 -0.96867 -0.85677 Alpha occ. eigenvalues -- -0.74957 -0.74534 -0.63932 -0.62751 -0.59313 Alpha occ. eigenvalues -- -0.58920 -0.55129 -0.51284 -0.49779 -0.47142 Alpha occ. eigenvalues -- -0.46325 -0.35535 -0.35144 Alpha virt. eigenvalues -- 0.18682 0.18754 0.27355 0.28444 0.29876 Alpha virt. eigenvalues -- 0.31473 0.32425 0.35064 0.35497 0.36452 Alpha virt. eigenvalues -- 0.37613 0.38243 0.44314 0.49305 0.52663 Alpha virt. eigenvalues -- 0.58377 0.60620 0.86139 0.90879 0.94117 Alpha virt. eigenvalues -- 0.95102 0.95393 1.01892 1.02972 1.04734 Alpha virt. eigenvalues -- 1.08939 1.09611 1.10647 1.10898 1.14937 Alpha virt. eigenvalues -- 1.17658 1.23138 1.26499 1.28469 1.32208 Alpha virt. eigenvalues -- 1.32798 1.35228 1.37229 1.37956 1.40523 Alpha virt. eigenvalues -- 1.42914 1.51793 1.60714 1.61728 1.65221 Alpha virt. eigenvalues -- 1.71464 1.77624 1.96149 2.20075 2.26009 Alpha virt. eigenvalues -- 2.47006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281446 0.540947 0.264839 -0.097784 -0.001648 0.001115 2 C 0.540947 5.194222 -0.078758 0.000864 0.000701 -0.000076 3 C 0.264839 -0.078758 5.469068 0.235423 -0.099567 0.000557 4 C -0.097784 0.000864 0.235423 5.467496 0.265649 -0.079847 5 C -0.001648 0.000701 -0.099567 0.265649 5.285407 0.539139 6 C 0.001115 -0.000076 0.000557 -0.079847 0.539139 5.194630 7 H 0.395124 -0.038288 -0.038260 -0.000094 0.000177 0.000073 8 H -0.049835 0.392328 0.002452 -0.000072 0.000009 0.000013 9 H -0.053196 0.396557 -0.001508 -0.000001 0.000059 0.000000 10 H -0.046656 0.001526 0.391343 -0.041678 -0.000922 0.000110 11 H -0.050679 0.000833 0.385753 -0.043001 0.003995 -0.000051 12 H 0.003908 -0.000050 -0.042538 0.386739 -0.049538 0.001257 13 H -0.001075 0.000088 -0.042235 0.391699 -0.046892 0.001410 14 H 0.000145 0.000020 0.000206 -0.037925 0.395364 -0.038363 15 H 0.000013 0.000012 -0.000073 0.002444 -0.049685 0.392262 16 H 0.000099 0.000001 -0.000006 -0.001536 -0.053277 0.396578 7 8 9 10 11 12 1 C 0.395124 -0.049835 -0.053196 -0.046656 -0.050679 0.003908 2 C -0.038288 0.392328 0.396557 0.001526 0.000833 -0.000050 3 C -0.038260 0.002452 -0.001508 0.391343 0.385753 -0.042538 4 C -0.000094 -0.000072 -0.000001 -0.041678 -0.043001 0.386739 5 C 0.000177 0.000009 0.000059 -0.000922 0.003995 -0.049538 6 C 0.000073 0.000013 0.000000 0.000110 -0.000051 0.001257 7 H 0.462256 -0.001789 0.002024 0.001906 -0.000364 -0.000024 8 H -0.001789 0.472656 -0.020087 0.000065 -0.000062 0.000001 9 H 0.002024 -0.020087 0.473990 0.002256 0.000063 0.000000 10 H 0.001906 0.000065 0.002256 0.501800 -0.022116 -0.001399 11 H -0.000364 -0.000062 0.000063 -0.022116 0.512256 -0.001427 12 H -0.000024 0.000001 0.000000 -0.001399 -0.001427 0.510791 13 H 0.001707 0.000001 0.000004 0.002713 -0.001422 -0.022376 14 H 0.000012 0.000001 0.000030 0.001503 -0.000031 -0.000732 15 H 0.000001 0.000000 0.000000 0.000001 0.000001 -0.000061 16 H 0.000077 0.000000 0.000000 0.000005 0.000000 0.000050 13 14 15 16 1 C -0.001075 0.000145 0.000013 0.000099 2 C 0.000088 0.000020 0.000012 0.000001 3 C -0.042235 0.000206 -0.000073 -0.000006 4 C 0.391699 -0.037925 0.002444 -0.001536 5 C -0.046892 0.395364 -0.049685 -0.053277 6 C 0.001410 -0.038363 0.392262 0.396578 7 H 0.001707 0.000012 0.000001 0.000077 8 H 0.000001 0.000001 0.000000 0.000000 9 H 0.000004 0.000030 0.000000 0.000000 10 H 0.002713 0.001503 0.000001 0.000005 11 H -0.001422 -0.000031 0.000001 0.000000 12 H -0.022376 -0.000732 -0.000061 0.000050 13 H 0.502792 0.001908 0.000064 0.002248 14 H 0.001908 0.461559 -0.001782 0.002020 15 H 0.000064 -0.001782 0.472167 -0.020060 16 H 0.002248 0.002020 -0.020060 0.474170 Mulliken atomic charges: 1 1 C -0.186763 2 C -0.410927 3 C -0.446695 4 C -0.448376 5 C -0.188971 6 C -0.408810 7 H 0.215463 8 H 0.204320 9 H 0.199809 10 H 0.209543 11 H 0.216252 12 H 0.215400 13 H 0.209366 14 H 0.216063 15 H 0.204694 16 H 0.199632 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028699 2 C -0.006798 3 C -0.020900 4 C -0.023610 5 C 0.027092 6 C -0.004484 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): = 714.3194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0078 Y= 0.3616 Z= -0.0002 Tot= 0.3617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5442 YY= -38.5123 ZZ= -36.2315 XY= -0.0431 XZ= 0.1947 YZ= 0.1883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4482 YY= 0.5837 ZZ= 2.8645 XY= -0.0431 XZ= 0.1947 YZ= 0.1883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6858 YYY= 0.2572 ZZZ= 0.0692 XYY= -0.2488 XXY= -6.9290 XXZ= 0.9649 XZZ= -0.1170 YZZ= -0.8590 YYZ= -0.2152 XYZ= 0.1710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.8979 YYYY= -270.6216 ZZZZ= -96.3601 XXXY= -1.5437 XXXZ= 3.3250 YYYX= 0.3908 YYYZ= 0.2290 ZZZX= 2.3343 ZZZY= 0.6524 XXYY= -131.7642 XXZZ= -113.4175 YYZZ= -63.6261 XXYZ= -0.1076 YYXZ= -4.0059 ZZXY= 0.1224 N-N= 2.184815372528D+02 E-N=-9.748142655882D+02 KE= 2.307640353351D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403971 -0.003584525 -0.031074544 2 6 0.009255279 0.001547819 0.011695541 3 6 -0.005980327 -0.023481050 0.005775366 4 6 0.003311379 0.007699862 0.023703843 5 6 0.005974363 0.026827749 -0.014015084 6 6 -0.010992479 -0.008916002 0.004232805 7 1 -0.018914770 -0.002704446 0.000711620 8 1 -0.012881472 -0.000934836 0.014951659 9 1 0.018459025 0.003309047 0.000975030 10 1 0.019478381 0.004239466 0.001472507 11 1 -0.007729835 0.014678560 -0.007876548 12 1 0.010048719 -0.002058499 -0.015535583 13 1 -0.018843291 -0.001922907 -0.006137450 14 1 0.018557794 -0.001494443 0.004446530 15 1 0.010130745 -0.013418517 0.010229128 16 1 -0.018469540 0.000212721 -0.003554818 ------------------------------------------------------------------- Cartesian Forces: Max 0.031074544 RMS 0.012352375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031488318 RMS 0.009358866 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 --- 0.00292 0.00656 0.00660 0.01564 0.01568 Eigenvalues --- 0.02876 0.02876 0.02879 0.02879 0.04199 Eigenvalues --- 0.04208 0.05404 0.05411 0.09159 0.09167 Eigenvalues --- 0.12685 0.12693 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21909 0.21917 Eigenvalues --- 0.22000 0.22000 0.28894 0.31524 0.31550 Eigenvalues --- 0.31971 0.31981 0.32079 0.32090 0.33288 Eigenvalues --- 0.33292 0.33576 0.33590 0.33640 0.33646 Eigenvalues --- 0.57091 0.571431000.000001000.000001000.00000 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=-1.57032278D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06250327 RMS(Int)= 0.00070908 Iteration 2 RMS(Cart)= 0.00137799 RMS(Int)= 0.00009547 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00009547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53320 -0.03149 0.00000 -0.05368 -0.05368 2.47952 R2 2.85023 -0.00063 0.00000 -0.00190 -0.00190 2.84833 R3 2.08542 -0.01898 0.00000 -0.05444 -0.05444 2.03098 R4 2.08051 -0.01965 0.00000 -0.05591 -0.05591 2.02460 R5 2.07931 -0.01873 0.00000 -0.05319 -0.05319 2.02613 R6 2.90225 0.00765 0.00000 0.02510 0.02510 2.92734 R7 2.10680 -0.01986 0.00000 -0.05901 -0.05901 2.04779 R8 2.10897 -0.01810 0.00000 -0.05397 -0.05397 2.05501 R9 2.84976 -0.00028 0.00000 -0.00085 -0.00085 2.84891 R10 2.10878 -0.01836 0.00000 -0.05471 -0.05471 2.05407 R11 2.10700 -0.01979 0.00000 -0.05881 -0.05881 2.04819 R12 2.53276 -0.03121 0.00000 -0.05316 -0.05316 2.47960 R13 2.08549 -0.01902 0.00000 -0.05456 -0.05456 2.03093 R14 2.08027 -0.01957 0.00000 -0.05566 -0.05566 2.02461 R15 2.07942 -0.01876 0.00000 -0.05328 -0.05328 2.02614 A1 2.16226 0.00486 0.00000 0.02064 0.02064 2.18290 A2 2.07780 -0.00002 0.00000 0.00341 0.00340 2.08120 A3 2.04312 -0.00484 0.00000 -0.02403 -0.02404 2.01908 A4 2.11223 0.00193 0.00000 0.01100 0.01099 2.12322 A5 2.11886 0.00041 0.00000 0.00233 0.00233 2.12119 A6 2.05210 -0.00234 0.00000 -0.01333 -0.01333 2.03877 A7 1.94041 0.00635 0.00000 0.02863 0.02865 1.96906 A8 1.93704 -0.00387 0.00000 -0.02201 -0.02199 1.91506 A9 1.88507 0.00065 0.00000 0.01509 0.01524 1.90031 A10 1.91767 -0.00033 0.00000 0.00015 0.00022 1.91789 A11 1.91566 -0.00416 0.00000 -0.02270 -0.02294 1.89271 A12 1.86617 0.00111 0.00000 -0.00043 -0.00046 1.86572 A13 1.93864 0.00651 0.00000 0.02908 0.02911 1.96775 A14 1.91952 -0.00455 0.00000 -0.02679 -0.02696 1.89256 A15 1.91622 -0.00033 0.00000 0.00126 0.00130 1.91752 A16 1.88856 0.00055 0.00000 0.01316 0.01337 1.90193 A17 1.93552 -0.00376 0.00000 -0.01961 -0.01963 1.91589 A18 1.86372 0.00130 0.00000 0.00148 0.00143 1.86515 A19 2.16115 0.00497 0.00000 0.02111 0.02110 2.18225 A20 2.04309 -0.00473 0.00000 -0.02329 -0.02330 2.01979 A21 2.07888 -0.00024 0.00000 0.00226 0.00225 2.08113 A22 2.11257 0.00193 0.00000 0.01098 0.01098 2.12355 A23 2.11852 0.00043 0.00000 0.00247 0.00247 2.12099 A24 2.05208 -0.00236 0.00000 -0.01344 -0.01344 2.03865 D1 3.13876 0.00017 0.00000 0.00493 0.00495 -3.13947 D2 -0.00298 0.00033 0.00000 0.00852 0.00855 0.00557 D3 0.00095 -0.00003 0.00000 -0.00170 -0.00173 -0.00078 D4 -3.14079 0.00013 0.00000 0.00189 0.00186 -3.13893 D5 -2.10384 -0.00107 0.00000 -0.01610 -0.01587 -2.11971 D6 0.03630 0.00024 0.00000 -0.01130 -0.01132 0.02498 D7 2.07667 -0.00020 0.00000 -0.01515 -0.01530 2.06137 D8 1.03404 -0.00086 0.00000 -0.00954 -0.00935 1.02469 D9 -3.10901 0.00045 0.00000 -0.00474 -0.00480 -3.11380 D10 -1.06863 0.00000 0.00000 -0.00859 -0.00878 -1.07741 D11 1.09947 -0.00146 0.00000 0.00018 0.00042 1.09989 D12 -3.09347 0.00041 0.00000 0.01773 0.01772 -3.07576 D13 -1.04764 -0.00089 0.00000 0.00443 0.00454 -1.04311 D14 -1.05181 -0.00066 0.00000 0.00845 0.00859 -1.04322 D15 1.03844 0.00122 0.00000 0.02600 0.02588 1.06431 D16 3.08427 -0.00008 0.00000 0.01270 0.01270 3.09697 D17 -3.09920 0.00065 0.00000 0.02233 0.02235 -3.07685 D18 -1.00895 0.00253 0.00000 0.03988 0.03964 -0.96931 D19 1.03688 0.00123 0.00000 0.02658 0.02646 1.06334 D20 -2.00087 -0.00151 0.00000 -0.02973 -0.02952 -2.03039 D21 1.12917 -0.00129 0.00000 -0.02295 -0.02278 1.10639 D22 2.17372 -0.00023 0.00000 -0.02296 -0.02309 2.15062 D23 -0.97943 -0.00001 0.00000 -0.01618 -0.01635 -0.99579 D24 0.13510 -0.00002 0.00000 -0.02156 -0.02158 0.11352 D25 -3.01806 0.00020 0.00000 -0.01478 -0.01483 -3.03289 D26 3.13440 -0.00004 0.00000 0.00015 0.00018 3.13458 D27 -0.00360 -0.00011 0.00000 -0.00133 -0.00130 -0.00490 D28 0.00459 -0.00024 0.00000 -0.00660 -0.00663 -0.00204 D29 -3.13341 -0.00031 0.00000 -0.00809 -0.00811 -3.14152 Item Value Threshold Converged? Maximum Force 0.031488 0.000450 NO RMS Force 0.009359 0.000300 NO Maximum Displacement 0.197582 0.001800 NO RMS Displacement 0.061778 0.001200 NO Predicted change in Energy=-8.255090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494412 -4.006339 -2.445363 2 6 0 -1.001571 -4.222512 -3.636026 3 6 0 -1.281202 -3.983772 -1.159936 4 6 0 -1.158834 -2.637072 -0.404232 5 6 0 -1.721386 -1.477026 -1.185653 6 6 0 -1.024673 -0.454581 -1.622601 7 1 0 0.561521 -3.831195 -2.348333 8 1 0 -0.389427 -4.228230 -4.515278 9 1 0 -2.049916 -4.398887 -3.775431 10 1 0 -2.323453 -4.197860 -1.365271 11 1 0 -0.917546 -4.776840 -0.510804 12 1 0 -1.694562 -2.721588 0.537758 13 1 0 -0.120587 -2.445147 -0.159383 14 1 0 -2.775743 -1.519403 -1.389515 15 1 0 -1.479802 0.339362 -2.179702 16 1 0 0.028910 -0.375163 -1.440279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312104 0.000000 3 C 1.507273 2.503240 0.000000 4 C 2.546088 3.603171 1.549084 0.000000 5 C 3.080546 3.749687 2.545230 1.507578 0.000000 6 C 3.684169 4.272202 3.568620 2.503136 1.312145 7 H 1.074749 2.062653 2.197999 2.857460 3.479311 8 H 2.084420 1.071372 3.480424 4.474871 4.519916 9 H 2.083930 1.072179 2.757545 3.906789 3.918182 10 H 2.132761 2.627604 1.083644 2.171634 2.792433 11 H 2.124907 3.175114 1.087463 2.155965 3.462709 12 H 3.462652 4.489263 2.155490 1.086965 2.125983 13 H 2.793344 4.002774 2.171520 1.083855 2.133788 14 H 3.536119 3.937168 2.891275 2.198718 1.074720 15 H 4.463932 4.812513 4.446218 3.480585 2.084649 16 H 3.803879 4.548108 3.849291 2.756875 2.083860 6 7 8 9 10 6 C 0.000000 7 H 3.800555 0.000000 8 H 4.797035 2.399498 0.000000 9 H 4.609050 3.029601 1.825848 0.000000 10 H 3.970539 3.069842 3.696475 2.433948 0.000000 11 H 4.464246 2.541337 4.076235 3.476046 1.744107 12 H 3.202378 3.827618 5.431991 4.641466 2.489258 13 H 2.630729 2.679160 4.714391 4.540397 3.062481 14 H 2.062624 4.171456 4.775212 3.809311 2.716484 15 H 1.071377 4.646395 5.244686 5.032135 4.686302 16 H 1.072187 3.612809 4.947398 5.095566 4.489125 11 12 13 14 15 11 H 0.000000 12 H 2.434604 0.000000 13 H 2.489063 1.743509 0.000000 14 H 3.851744 2.515668 3.069215 0.000000 15 H 5.410811 4.098796 3.699006 2.399764 0.000000 16 H 4.597223 3.519758 2.438827 3.029511 1.825788 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 1.454569 -0.106038 -0.461435 2 6 0 2.149441 -0.987333 0.218336 3 6 0 0.749530 1.086120 0.133167 4 6 0 -0.773091 1.087405 -0.151940 5 6 0 -1.482856 -0.090124 0.466486 6 6 0 -2.101626 -1.033447 -0.203581 7 1 0 1.366050 -0.215934 -1.526880 8 1 0 2.630923 -1.815189 -0.261942 9 1 0 2.259708 -0.914581 1.282346 10 1 0 0.924429 1.118813 1.202104 11 1 0 1.178679 1.993503 -0.285238 12 1 0 -1.196860 2.005139 0.247659 13 1 0 -0.947504 1.100185 -1.221594 14 1 0 -1.460503 -0.137072 1.539947 15 1 0 -2.584282 -1.851441 0.292179 16 1 0 -2.146443 -1.022925 -1.274780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5919380 2.2532568 1.8136752 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 219.2588762623 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) = -231.691344980 A.U. after 11 cycles Convg = 0.3676D-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 0.002037187 0.001703847 0.003324223 2 6 -0.001509679 -0.000547036 -0.001699134 3 6 -0.000299098 -0.002881020 -0.000353931 4 6 0.000039624 0.001999097 0.002372162 5 6 -0.002355695 -0.003572233 0.000098384 6 6 0.001720771 0.001647583 -0.000037153 7 1 0.001545411 0.000681158 0.001252475 8 1 0.000130071 -0.000279853 -0.001569897 9 1 -0.001653198 -0.000330989 -0.001359773 10 1 -0.001323506 0.001094646 -0.000222751 11 1 0.000164543 0.000701484 0.000624633 12 1 -0.000210494 -0.000765806 -0.000112260 13 1 0.001391981 -0.000588665 -0.001086142 14 1 -0.001653558 -0.001370963 -0.000239021 15 1 0.000116321 0.001443895 -0.000652546 16 1 0.001859319 0.001064854 -0.000339268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572233 RMS 0.001423725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005563397 RMS 0.001266115 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= 9.01D-01 RLast= 2.27D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00293 0.00657 0.00660 0.01579 0.01582 Eigenvalues --- 0.02875 0.02876 0.02879 0.02880 0.04050 Eigenvalues --- 0.04056 0.05408 0.05430 0.09331 0.09384 Eigenvalues --- 0.12857 0.12879 0.15770 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21956 0.21972 Eigenvalues --- 0.22000 0.22317 0.28889 0.31519 0.31549 Eigenvalues --- 0.31818 0.31977 0.32083 0.32208 0.33290 Eigenvalues --- 0.33395 0.33582 0.33599 0.33643 0.35437 Eigenvalues --- 0.57117 0.611901000.000001000.000001000.00000 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=-4.42499433D-04. Quartic linear search produced a step of -0.06836. Iteration 1 RMS(Cart)= 0.03467450 RMS(Int)= 0.00045728 Iteration 2 RMS(Cart)= 0.00099223 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47952 0.00556 0.00367 0.00465 0.00832 2.48783 R2 2.84833 0.00031 0.00013 0.00076 0.00089 2.84922 R3 2.03098 0.00174 0.00372 0.00021 0.00393 2.03491 R4 2.02460 0.00136 0.00382 -0.00100 0.00282 2.02742 R5 2.02613 0.00185 0.00364 0.00056 0.00420 2.03032 R6 2.92734 -0.00005 -0.00172 0.00202 0.00030 2.92764 R7 2.04779 0.00110 0.00403 -0.00188 0.00215 2.04994 R8 2.05501 -0.00008 0.00369 -0.00488 -0.00119 2.05382 R9 2.84891 0.00012 0.00006 0.00027 0.00033 2.84924 R10 2.05407 0.00007 0.00374 -0.00450 -0.00076 2.05330 R11 2.04819 0.00098 0.00402 -0.00219 0.00183 2.05002 R12 2.47960 0.00554 0.00363 0.00465 0.00828 2.48788 R13 2.03093 0.00172 0.00373 0.00014 0.00387 2.03480 R14 2.02461 0.00136 0.00381 -0.00099 0.00281 2.02742 R15 2.02614 0.00185 0.00364 0.00056 0.00420 2.03034 A1 2.18290 -0.00047 -0.00141 -0.00013 -0.00154 2.18135 A2 2.08120 0.00139 -0.00023 0.00807 0.00784 2.08904 A3 2.01908 -0.00092 0.00164 -0.00794 -0.00629 2.01279 A4 2.12322 0.00036 -0.00075 0.00309 0.00234 2.12557 A5 2.12119 0.00096 -0.00016 0.00582 0.00566 2.12684 A6 2.03877 -0.00132 0.00091 -0.00891 -0.00800 2.03077 A7 1.96906 -0.00182 -0.00196 -0.00717 -0.00915 1.95991 A8 1.91506 0.00101 0.00150 0.00352 0.00496 1.92002 A9 1.90031 0.00095 -0.00104 0.00749 0.00639 1.90671 A10 1.91789 -0.00018 -0.00001 -0.00499 -0.00501 1.91288 A11 1.89271 -0.00017 0.00157 -0.00653 -0.00493 1.88779 A12 1.86572 0.00032 0.00003 0.00857 0.00856 1.87428 A13 1.96775 -0.00190 -0.00199 -0.00770 -0.00971 1.95804 A14 1.89256 -0.00014 0.00184 -0.00679 -0.00492 1.88764 A15 1.91752 -0.00015 -0.00009 -0.00470 -0.00478 1.91274 A16 1.90193 0.00095 -0.00091 0.00707 0.00609 1.90802 A17 1.91589 0.00100 0.00134 0.00347 0.00475 1.92064 A18 1.86515 0.00035 -0.00010 0.00958 0.00945 1.87460 A19 2.18225 -0.00045 -0.00144 0.00000 -0.00144 2.18081 A20 2.01979 -0.00097 0.00159 -0.00813 -0.00654 2.01325 A21 2.08113 0.00142 -0.00015 0.00814 0.00799 2.08912 A22 2.12355 0.00033 -0.00075 0.00295 0.00220 2.12575 A23 2.12099 0.00098 -0.00017 0.00592 0.00575 2.12674 A24 2.03865 -0.00131 0.00092 -0.00887 -0.00795 2.03070 D1 -3.13947 0.00010 -0.00034 0.00412 0.00378 -3.13569 D2 0.00557 0.00006 -0.00058 0.00353 0.00295 0.00852 D3 -0.00078 0.00011 0.00012 0.00297 0.00309 0.00231 D4 -3.13893 0.00007 -0.00013 0.00239 0.00226 -3.13666 D5 -2.11971 -0.00010 0.00109 -0.02011 -0.01904 -2.13875 D6 0.02498 -0.00086 0.00077 -0.02899 -0.02824 -0.00326 D7 2.06137 0.00063 0.00105 -0.01241 -0.01132 2.05005 D8 1.02469 -0.00011 0.00064 -0.01902 -0.01840 1.00629 D9 -3.11380 -0.00087 0.00033 -0.02790 -0.02760 -3.14141 D10 -1.07741 0.00062 0.00060 -0.01133 -0.01068 -1.08809 D11 1.09989 0.00013 -0.00003 0.05392 0.05387 1.15376 D12 -3.07576 0.00002 -0.00121 0.05325 0.05205 -3.02371 D13 -1.04311 0.00028 -0.00031 0.05827 0.05794 -0.98517 D14 -1.04322 0.00023 -0.00059 0.05807 0.05746 -0.98576 D15 1.06431 0.00012 -0.00177 0.05740 0.05564 1.11995 D16 3.09697 0.00038 -0.00087 0.06242 0.06152 -3.12470 D17 -3.07685 0.00005 -0.00153 0.05428 0.05277 -3.02408 D18 -0.96931 -0.00006 -0.00271 0.05361 0.05095 -0.91837 D19 1.06334 0.00020 -0.00181 0.05863 0.05683 1.12017 D20 -2.03039 -0.00030 0.00202 -0.05041 -0.04840 -2.07879 D21 1.10639 -0.00027 0.00156 -0.04720 -0.04566 1.06073 D22 2.15062 0.00045 0.00158 -0.04174 -0.04011 2.11051 D23 -0.99579 0.00048 0.00112 -0.03853 -0.03738 -1.03316 D24 0.11352 -0.00109 0.00148 -0.05931 -0.05786 0.05566 D25 -3.03289 -0.00106 0.00101 -0.05610 -0.05512 -3.08801 D26 3.13458 0.00013 -0.00001 0.00474 0.00473 3.13931 D27 -0.00490 0.00011 0.00009 0.00386 0.00395 -0.00095 D28 -0.00204 0.00010 0.00045 0.00147 0.00192 -0.00012 D29 -3.14152 0.00008 0.00055 0.00059 0.00114 -3.14038 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.099497 0.001800 NO RMS Displacement 0.034990 0.001200 NO Predicted change in Energy=-2.507742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493612 -4.021801 -2.439968 2 6 0 -0.990929 -4.239610 -3.639309 3 6 0 -1.297764 -3.979887 -1.165262 4 6 0 -1.136916 -2.635229 -0.412816 5 6 0 -1.721465 -1.478319 -1.182999 6 6 0 -1.041138 -0.434125 -1.607338 7 1 0 0.564542 -3.860292 -2.322552 8 1 0 -0.368966 -4.263760 -4.513163 9 1 0 -2.041451 -4.400479 -3.796991 10 1 0 -2.346559 -4.152300 -1.382192 11 1 0 -0.966810 -4.778438 -0.506477 12 1 0 -1.641910 -2.720993 0.545432 13 1 0 -0.086425 -2.454702 -0.211032 14 1 0 -2.776996 -1.545283 -1.384999 15 1 0 -1.509278 0.361387 -2.154191 16 1 0 0.012996 -0.332421 -1.426191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316505 0.000000 3 C 1.507744 2.506495 0.000000 4 C 2.538851 3.606329 1.549242 0.000000 5 C 3.091422 3.767210 2.537259 1.507753 0.000000 6 C 3.723502 4.314295 3.582418 2.506175 1.316529 7 H 1.076830 2.072975 2.195862 2.835988 3.492593 8 H 2.090985 1.072866 3.485928 4.478248 4.547299 9 H 2.093016 1.074401 2.766942 3.922618 3.933747 10 H 2.137599 2.634375 1.084784 2.168970 2.753288 11 H 2.129508 3.178924 1.086835 2.151988 3.452242 12 H 3.453014 4.499115 2.151680 1.086561 2.130268 13 H 2.754951 3.969522 2.168891 1.084822 2.138083 14 H 3.529864 3.940983 2.857221 2.196129 1.076770 15 H 4.508389 4.862451 4.457508 3.485792 2.091113 16 H 3.859522 4.601291 3.884608 2.766252 2.092983 6 7 8 9 10 6 C 0.000000 7 H 3.850760 0.000000 8 H 4.854043 2.415161 0.000000 9 H 4.639738 3.042528 1.824499 0.000000 10 H 3.947105 3.073119 3.704899 2.446618 0.000000 11 H 4.482239 2.546795 4.083607 3.482124 1.750038 12 H 3.197673 3.793649 5.439660 4.673002 2.502180 13 H 2.635123 2.618770 4.675559 4.524077 3.059683 14 H 2.072995 4.171828 4.793134 3.809315 2.642314 15 H 1.072866 4.706553 5.315735 5.065310 4.655146 16 H 1.074409 3.681513 5.013054 5.137172 4.490090 11 12 13 14 15 11 H 0.000000 12 H 2.407354 0.000000 13 H 2.502422 1.750053 0.000000 14 H 3.808131 2.529284 3.073176 0.000000 15 H 5.424668 4.099587 3.705500 2.415399 0.000000 16 H 4.644670 3.511593 2.447564 3.042496 1.824464 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 1.465523 -0.097119 -0.460977 2 6 0 2.163627 -0.991154 0.207258 3 6 0 0.749346 1.077584 0.155833 4 6 0 -0.765556 1.078692 -0.168545 5 6 0 -1.484184 -0.085996 0.464225 6 6 0 -2.131553 -1.022295 -0.197219 7 1 0 1.380638 -0.178008 -1.531404 8 1 0 2.658029 -1.805755 -0.285726 9 1 0 2.267534 -0.946518 1.275691 10 1 0 0.891204 1.075779 1.231300 11 1 0 1.178411 1.999912 -0.226823 12 1 0 -1.190432 2.007562 0.201990 13 1 0 -0.907299 1.063231 -1.243956 14 1 0 -1.442613 -0.124273 1.539510 15 1 0 -2.624633 -1.831567 0.305764 16 1 0 -2.194058 -1.018631 -1.269802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6401963 2.2226866 1.8001045 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 218.9023042754 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) = -231.691607591 A.U. after 11 cycles Convg = 0.1915D-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 -0.000496914 -0.000204865 -0.001088481 2 6 0.000518780 0.000206645 0.001402444 3 6 -0.000263515 -0.001002204 -0.000272889 4 6 0.000059709 0.000816812 0.000699641 5 6 0.000802369 0.000935639 -0.000409253 6 6 -0.000795096 -0.001067295 0.000762390 7 1 0.000027653 0.000085775 -0.000023237 8 1 0.000094871 0.000084234 -0.000328808 9 1 -0.000067128 -0.000062694 -0.000008860 10 1 -0.000128598 0.000130235 -0.000056547 11 1 0.000111583 -0.000342419 -0.000174301 12 1 -0.000052895 0.000420189 0.000273162 13 1 0.000154106 -0.000069770 -0.000233991 14 1 0.000009437 -0.000174181 -0.000299853 15 1 -0.000054660 0.000265136 -0.000198625 16 1 0.000080298 -0.000021236 -0.000042792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402444 RMS 0.000479094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001247895 RMS 0.000308002 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= 1.05D+00 RLast= 2.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00313 0.00529 0.00658 0.01588 0.01594 Eigenvalues --- 0.02875 0.02877 0.02878 0.02891 0.04100 Eigenvalues --- 0.04132 0.05365 0.05452 0.09260 0.09546 Eigenvalues --- 0.12786 0.12879 0.15549 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16084 0.21639 0.21966 Eigenvalues --- 0.22000 0.22124 0.28997 0.31517 0.31549 Eigenvalues --- 0.31961 0.31997 0.32083 0.32224 0.33290 Eigenvalues --- 0.33412 0.33583 0.33642 0.33645 0.35279 Eigenvalues --- 0.57117 0.679751000.000001000.000001000.00000 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=-5.66128001D-05. Quartic linear search produced a step of 0.04560. Iteration 1 RMS(Cart)= 0.01576147 RMS(Int)= 0.00016365 Iteration 2 RMS(Cart)= 0.00021320 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00121 0.00038 -0.00180 -0.00142 2.48642 R2 2.84922 0.00008 0.00004 0.00032 0.00036 2.84959 R3 2.03491 0.00004 0.00018 0.00020 0.00038 2.03529 R4 2.02742 0.00032 0.00013 0.00099 0.00112 2.02854 R5 2.03032 0.00008 0.00019 0.00035 0.00054 2.03086 R6 2.92764 0.00125 0.00001 0.00467 0.00468 2.93233 R7 2.04994 0.00011 0.00010 0.00029 0.00039 2.05034 R8 2.05382 0.00018 -0.00005 0.00026 0.00021 2.05403 R9 2.84924 0.00003 0.00002 0.00013 0.00015 2.84939 R10 2.05330 0.00023 -0.00003 0.00047 0.00043 2.05373 R11 2.05002 0.00009 0.00008 0.00020 0.00028 2.05030 R12 2.48788 -0.00122 0.00038 -0.00180 -0.00142 2.48645 R13 2.03480 0.00006 0.00018 0.00026 0.00043 2.03523 R14 2.02742 0.00032 0.00013 0.00099 0.00112 2.02854 R15 2.03034 0.00007 0.00019 0.00032 0.00052 2.03086 A1 2.18135 0.00003 -0.00007 0.00011 0.00004 2.18139 A2 2.08904 -0.00003 0.00036 0.00046 0.00081 2.08985 A3 2.01279 0.00000 -0.00029 -0.00056 -0.00085 2.01194 A4 2.12557 0.00013 0.00011 0.00106 0.00117 2.12673 A5 2.12684 -0.00006 0.00026 0.00008 0.00034 2.12718 A6 2.03077 -0.00007 -0.00036 -0.00114 -0.00151 2.02927 A7 1.95991 -0.00057 -0.00042 -0.00373 -0.00415 1.95576 A8 1.92002 0.00017 0.00023 -0.00042 -0.00020 1.91981 A9 1.90671 -0.00002 0.00029 0.00019 0.00049 1.90719 A10 1.91288 0.00004 -0.00023 -0.00132 -0.00156 1.91133 A11 1.88779 0.00046 -0.00022 0.00380 0.00358 1.89136 A12 1.87428 -0.00006 0.00039 0.00180 0.00219 1.87647 A13 1.95804 -0.00051 -0.00044 -0.00348 -0.00393 1.95411 A14 1.88764 0.00045 -0.00022 0.00382 0.00360 1.89124 A15 1.91274 0.00004 -0.00022 -0.00124 -0.00146 1.91127 A16 1.90802 -0.00004 0.00028 0.00009 0.00037 1.90840 A17 1.92064 0.00014 0.00022 -0.00074 -0.00053 1.92011 A18 1.87460 -0.00005 0.00043 0.00186 0.00228 1.87688 A19 2.18081 0.00009 -0.00007 0.00039 0.00032 2.18114 A20 2.01325 -0.00005 -0.00030 -0.00090 -0.00120 2.01205 A21 2.08912 -0.00003 0.00036 0.00051 0.00087 2.08999 A22 2.12575 0.00012 0.00010 0.00101 0.00111 2.12686 A23 2.12674 -0.00006 0.00026 0.00009 0.00035 2.12709 A24 2.03070 -0.00006 -0.00036 -0.00111 -0.00147 2.02923 D1 -3.13569 -0.00013 0.00017 -0.00564 -0.00546 -3.14116 D2 0.00852 -0.00008 0.00013 -0.00384 -0.00371 0.00481 D3 0.00231 -0.00006 0.00014 -0.00074 -0.00060 0.00172 D4 -3.13666 -0.00001 0.00010 0.00106 0.00116 -3.13550 D5 -2.13875 0.00014 -0.00087 -0.00270 -0.00357 -2.14232 D6 -0.00326 -0.00008 -0.00129 -0.00728 -0.00856 -0.01182 D7 2.05005 -0.00006 -0.00052 -0.00522 -0.00573 2.04432 D8 1.00629 0.00007 -0.00084 -0.00741 -0.00825 0.99804 D9 -3.14141 -0.00015 -0.00126 -0.01198 -0.01324 3.12854 D10 -1.08809 -0.00013 -0.00049 -0.00993 -0.01041 -1.09851 D11 1.15376 -0.00009 0.00246 -0.01189 -0.00943 1.14433 D12 -3.02371 -0.00015 0.00237 -0.01139 -0.00902 -3.03272 D13 -0.98517 0.00006 0.00264 -0.00770 -0.00506 -0.99023 D14 -0.98576 0.00005 0.00262 -0.00786 -0.00524 -0.99100 D15 1.11995 -0.00001 0.00254 -0.00736 -0.00482 1.11513 D16 -3.12470 0.00020 0.00281 -0.00366 -0.00086 -3.12556 D17 -3.02408 -0.00016 0.00241 -0.01143 -0.00903 -3.03311 D18 -0.91837 -0.00023 0.00232 -0.01093 -0.00861 -0.92698 D19 1.12017 -0.00001 0.00259 -0.00724 -0.00465 1.11552 D20 -2.07879 0.00001 -0.00221 -0.02440 -0.02661 -2.10540 D21 1.06073 -0.00004 -0.00208 -0.02760 -0.02969 1.03104 D22 2.11051 -0.00020 -0.00183 -0.02703 -0.02886 2.08165 D23 -1.03316 -0.00025 -0.00170 -0.03023 -0.03194 -1.06510 D24 0.05566 -0.00020 -0.00264 -0.02891 -0.03155 0.02411 D25 -3.08801 -0.00025 -0.00251 -0.03211 -0.03463 -3.12264 D26 3.13931 -0.00006 0.00022 -0.00248 -0.00227 3.13705 D27 -0.00095 0.00003 0.00018 0.00046 0.00064 -0.00030 D28 -0.00012 0.00000 0.00009 0.00086 0.00094 0.00082 D29 -3.14038 0.00008 0.00005 0.00380 0.00385 -3.13653 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.071225 0.001800 NO RMS Displacement 0.015740 0.001200 NO Predicted change in Energy=-2.900420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497913 -4.021289 -2.440725 2 6 0 -0.998029 -4.243534 -3.637264 3 6 0 -1.297536 -3.983404 -1.162821 4 6 0 -1.134562 -2.634559 -0.413227 5 6 0 -1.715024 -1.482154 -1.193342 6 6 0 -1.038607 -0.428529 -1.597817 7 1 0 0.559002 -3.848003 -2.327166 8 1 0 -0.380624 -4.259792 -4.515248 9 1 0 -2.047787 -4.414982 -3.790762 10 1 0 -2.347361 -4.154506 -1.376826 11 1 0 -0.963025 -4.782606 -0.506445 12 1 0 -1.641292 -2.712076 0.545066 13 1 0 -0.083215 -2.455723 -0.213597 14 1 0 -2.764130 -1.564025 -1.422690 15 1 0 -1.502539 0.362963 -2.155150 16 1 0 0.009957 -0.314033 -1.392035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315755 0.000000 3 C 1.507936 2.506040 0.000000 4 C 2.537537 3.605808 1.551720 0.000000 5 C 3.079697 3.756601 2.536037 1.507830 0.000000 6 C 3.729715 4.326113 3.590739 2.505798 1.315775 7 H 1.077030 2.072956 2.195624 2.829093 3.471886 8 H 2.091479 1.073457 3.486529 4.476202 4.531110 9 H 2.092774 1.074685 2.766804 3.925764 3.931768 10 H 2.137776 2.634047 1.084991 2.170172 2.752269 11 H 2.130111 3.177082 1.086945 2.156901 3.454028 12 H 3.454896 4.500114 2.156692 1.086789 2.130776 13 H 2.753738 3.969212 2.170118 1.084972 2.137881 14 H 3.494322 3.899131 2.841096 2.195575 1.076999 15 H 4.506939 4.865286 4.462920 3.486379 2.091574 16 H 3.886056 4.636601 3.902097 2.766374 2.092736 6 7 8 9 10 6 C 0.000000 7 H 3.844101 0.000000 8 H 4.860342 2.416645 0.000000 9 H 4.660392 3.042849 1.824390 0.000000 10 H 3.955323 3.073115 3.705244 2.446360 0.000000 11 H 4.489408 2.550504 4.084486 3.478303 1.751702 12 H 3.189006 3.792273 5.439806 4.675952 2.504557 13 H 2.634075 2.611142 4.674112 4.527068 3.060281 14 H 2.073029 4.132535 4.744700 3.774767 2.624193 15 H 1.073459 4.691671 5.310238 5.079496 4.661227 16 H 1.074682 3.696602 5.047378 5.177449 4.506264 11 12 13 14 15 11 H 0.000000 12 H 2.419259 0.000000 13 H 2.504837 1.751824 0.000000 14 H 3.800361 2.539852 3.073163 0.000000 15 H 5.430118 4.094665 3.705280 2.416898 0.000000 16 H 4.658230 3.497084 2.446269 3.042857 1.824366 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 1.462400 -0.099755 -0.463459 2 6 0 2.163798 -0.992745 0.201240 3 6 0 0.754101 1.078710 0.155738 4 6 0 -0.764366 1.079566 -0.163782 5 6 0 -1.473764 -0.092612 0.465746 6 6 0 -2.144076 -1.011951 -0.195133 7 1 0 1.363884 -0.185687 -1.532525 8 1 0 2.648708 -1.813682 -0.291948 9 1 0 2.279992 -0.943335 1.268482 10 1 0 0.898122 1.075010 1.231122 11 1 0 1.185559 1.999224 -0.228901 12 1 0 -1.192971 2.004419 0.213117 13 1 0 -0.908351 1.066872 -1.239082 14 1 0 -1.401016 -0.152096 1.538638 15 1 0 -2.627876 -1.829500 0.304731 16 1 0 -2.234614 -0.988499 -1.265738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6550221 2.2200806 1.7992853 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 218.9135506444 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) = -231.691644753 A.U. after 10 cycles Convg = 0.5914D-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 -0.000040051 0.000148585 -0.000212824 2 6 0.000121132 0.000037160 -0.000004114 3 6 -0.000181221 -0.000000580 0.000129021 4 6 0.000097943 -0.000136791 -0.000036911 5 6 0.000132002 0.000123749 -0.000251112 6 6 -0.000157972 0.000047139 0.000044262 7 1 -0.000102568 -0.000055814 -0.000113641 8 1 -0.000019983 -0.000033892 0.000125927 9 1 0.000088821 -0.000011567 0.000087942 10 1 0.000062596 -0.000076666 0.000080303 11 1 -0.000045586 -0.000022810 -0.000021990 12 1 0.000081682 0.000101781 0.000054094 13 1 -0.000052239 -0.000046239 0.000054884 14 1 0.000126870 0.000063132 -0.000097777 15 1 -0.000013849 -0.000073099 0.000129987 16 1 -0.000097577 -0.000064088 0.000031949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251112 RMS 0.000098185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273986 RMS 0.000083818 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= 1.28D+00 RLast= 8.19D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00266 0.00338 0.00657 0.01588 0.01689 Eigenvalues --- 0.02868 0.02877 0.02880 0.02957 0.04157 Eigenvalues --- 0.04298 0.05455 0.05701 0.09223 0.09555 Eigenvalues --- 0.12758 0.13055 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16409 0.21720 0.21997 Eigenvalues --- 0.22006 0.22498 0.29676 0.31528 0.31642 Eigenvalues --- 0.31973 0.32063 0.32085 0.32275 0.33290 Eigenvalues --- 0.33407 0.33583 0.33643 0.33756 0.36743 Eigenvalues --- 0.57117 0.660851000.000001000.000001000.00000 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=-1.87964984D-05. Quartic linear search produced a step of 0.40636. Iteration 1 RMS(Cart)= 0.02145928 RMS(Int)= 0.00023443 Iteration 2 RMS(Cart)= 0.00033640 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48642 -0.00026 -0.00058 0.00009 -0.00049 2.48593 R2 2.84959 0.00012 0.00015 0.00058 0.00073 2.85031 R3 2.03529 -0.00012 0.00015 -0.00030 -0.00015 2.03514 R4 2.02854 -0.00011 0.00045 -0.00043 0.00003 2.02857 R5 2.03086 -0.00010 0.00022 -0.00019 0.00003 2.03089 R6 2.93233 -0.00001 0.00190 -0.00037 0.00154 2.93386 R7 2.05034 -0.00006 0.00016 -0.00023 -0.00007 2.05026 R8 2.05403 -0.00001 0.00008 -0.00026 -0.00018 2.05385 R9 2.84939 0.00015 0.00006 0.00068 0.00074 2.85013 R10 2.05373 0.00000 0.00017 -0.00019 -0.00001 2.05372 R11 2.05030 -0.00005 0.00012 -0.00018 -0.00007 2.05023 R12 2.48645 -0.00027 -0.00058 0.00006 -0.00052 2.48593 R13 2.03523 -0.00011 0.00018 -0.00025 -0.00008 2.03516 R14 2.02854 -0.00012 0.00045 -0.00043 0.00002 2.02856 R15 2.03086 -0.00010 0.00021 -0.00018 0.00003 2.03089 A1 2.18139 0.00005 0.00002 0.00019 0.00020 2.18159 A2 2.08985 -0.00013 0.00033 -0.00047 -0.00014 2.08971 A3 2.01194 0.00008 -0.00034 0.00029 -0.00006 2.01188 A4 2.12673 -0.00002 0.00047 -0.00003 0.00044 2.12718 A5 2.12718 -0.00006 0.00014 -0.00009 0.00005 2.12722 A6 2.02927 0.00008 -0.00061 0.00013 -0.00048 2.02878 A7 1.95576 -0.00005 -0.00169 -0.00048 -0.00217 1.95359 A8 1.91981 0.00001 -0.00008 0.00063 0.00055 1.92036 A9 1.90719 0.00003 0.00020 0.00075 0.00095 1.90814 A10 1.91133 0.00006 -0.00063 0.00043 -0.00021 1.91112 A11 1.89136 0.00001 0.00145 -0.00082 0.00064 1.89200 A12 1.87647 -0.00006 0.00089 -0.00055 0.00034 1.87681 A13 1.95411 0.00008 -0.00160 0.00039 -0.00121 1.95290 A14 1.89124 -0.00001 0.00146 -0.00089 0.00057 1.89181 A15 1.91127 0.00003 -0.00059 0.00052 -0.00008 1.91119 A16 1.90840 -0.00003 0.00015 0.00004 0.00019 1.90859 A17 1.92011 -0.00003 -0.00022 0.00063 0.00041 1.92052 A18 1.87688 -0.00005 0.00093 -0.00075 0.00017 1.87706 A19 2.18114 0.00008 0.00013 0.00037 0.00049 2.18163 A20 2.01205 0.00007 -0.00049 0.00022 -0.00028 2.01177 A21 2.08999 -0.00015 0.00035 -0.00055 -0.00021 2.08978 A22 2.12686 -0.00002 0.00045 -0.00008 0.00037 2.12723 A23 2.12709 -0.00006 0.00014 -0.00006 0.00008 2.12716 A24 2.02923 0.00008 -0.00060 0.00016 -0.00044 2.02879 D1 -3.14116 0.00006 -0.00222 0.00489 0.00267 -3.13849 D2 0.00481 0.00000 -0.00151 0.00132 -0.00019 0.00462 D3 0.00172 0.00001 -0.00024 0.00000 -0.00024 0.00147 D4 -3.13550 -0.00006 0.00047 -0.00357 -0.00309 -3.13860 D5 -2.14232 -0.00006 -0.00145 -0.00842 -0.00987 -2.15220 D6 -0.01182 -0.00002 -0.00348 -0.00775 -0.01123 -0.02306 D7 2.04432 -0.00006 -0.00233 -0.00760 -0.00993 2.03439 D8 0.99804 -0.00001 -0.00335 -0.00373 -0.00708 0.99096 D9 3.12854 0.00003 -0.00538 -0.00306 -0.00844 3.12009 D10 -1.09851 -0.00001 -0.00423 -0.00291 -0.00714 -1.10564 D11 1.14433 -0.00001 -0.00383 -0.00804 -0.01187 1.13246 D12 -3.03272 -0.00001 -0.00366 -0.00834 -0.01201 -3.04473 D13 -0.99023 -0.00006 -0.00205 -0.00947 -0.01152 -1.00175 D14 -0.99100 -0.00003 -0.00213 -0.00883 -0.01096 -1.00196 D15 1.11513 -0.00003 -0.00196 -0.00913 -0.01109 1.10403 D16 -3.12556 -0.00007 -0.00035 -0.01025 -0.01061 -3.13617 D17 -3.03311 0.00000 -0.00367 -0.00795 -0.01162 -3.04472 D18 -0.92698 0.00000 -0.00350 -0.00825 -0.01175 -0.93873 D19 1.11552 -0.00004 -0.00189 -0.00937 -0.01127 1.10425 D20 -2.10540 -0.00015 -0.01081 -0.02523 -0.03605 -2.14144 D21 1.03104 -0.00008 -0.01206 -0.01838 -0.03044 1.00060 D22 2.08165 -0.00017 -0.01173 -0.02439 -0.03612 2.04553 D23 -1.06510 -0.00009 -0.01298 -0.01753 -0.03051 -1.09561 D24 0.02411 -0.00008 -0.01282 -0.02387 -0.03669 -0.01257 D25 -3.12264 0.00000 -0.01407 -0.01701 -0.03108 3.12947 D26 3.13705 0.00011 -0.00092 0.00723 0.00630 -3.13983 D27 -0.00030 0.00002 0.00026 0.00283 0.00309 0.00279 D28 0.00082 0.00003 0.00038 0.00008 0.00047 0.00129 D29 -3.13653 -0.00005 0.00157 -0.00431 -0.00274 -3.13927 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.091292 0.001800 NO RMS Displacement 0.021393 0.001200 NO Predicted change in Energy=-1.284993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502966 -4.021381 -2.445587 2 6 0 -1.006626 -4.257398 -3.637710 3 6 0 -1.296078 -3.984983 -1.163136 4 6 0 -1.132167 -2.632787 -0.418113 5 6 0 -1.706616 -1.482815 -1.206981 6 6 0 -1.035826 -0.414826 -1.581117 7 1 0 0.552709 -3.837126 -2.338703 8 1 0 -0.393777 -4.274230 -4.518888 9 1 0 -2.054989 -4.442851 -3.784424 10 1 0 -2.346644 -4.158978 -1.370877 11 1 0 -0.955728 -4.781746 -0.506953 12 1 0 -1.643057 -2.704178 0.538437 13 1 0 -0.081121 -2.456109 -0.215202 14 1 0 -2.747779 -1.577429 -1.465569 15 1 0 -1.496386 0.376495 -2.141503 16 1 0 0.004368 -0.285909 -1.343725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315497 0.000000 3 C 1.508321 2.506294 0.000000 4 C 2.536679 3.608452 1.552534 0.000000 5 C 3.070380 3.754562 2.536002 1.508224 0.000000 6 C 3.746796 4.358416 3.603950 2.506234 1.315499 7 H 1.076951 2.072576 2.195867 2.824519 3.453712 8 H 2.091514 1.073472 3.486959 4.478383 4.525955 9 H 2.092581 1.074702 2.767082 3.931919 3.940353 10 H 2.138478 2.635122 1.084952 2.170708 2.756509 11 H 2.131069 3.174771 1.086852 2.158020 3.454970 12 H 3.455320 4.500860 2.157824 1.086781 2.131256 13 H 2.757290 3.976778 2.170750 1.084936 2.138495 14 H 3.460133 3.864200 2.827581 2.195710 1.076958 15 H 4.518922 4.894023 4.474350 3.486904 2.091545 16 H 3.927497 4.696509 3.925165 2.767003 2.092546 6 7 8 9 10 6 C 0.000000 7 H 3.848314 0.000000 8 H 4.892619 2.416630 0.000000 9 H 4.703003 3.042548 1.824143 0.000000 10 H 3.972545 3.073520 3.706339 2.447623 0.000000 11 H 4.497803 2.554016 4.082767 3.473477 1.751814 12 H 3.178422 3.792479 5.440799 4.677585 2.501391 13 H 2.635151 2.611169 4.682417 4.536810 3.060709 14 H 2.072626 4.094119 4.704978 3.750691 2.614243 15 H 1.073470 4.689593 5.338253 5.122238 4.678388 16 H 1.074699 3.728512 5.113402 5.241958 4.530856 11 12 13 14 15 11 H 0.000000 12 H 2.425191 0.000000 13 H 2.501728 1.751900 0.000000 14 H 3.794475 2.550688 3.073526 0.000000 15 H 5.437970 4.085845 3.706380 2.416752 0.000000 16 H 4.672743 3.479162 2.447579 3.042562 1.824141 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 1.460985 -0.104709 -0.466151 2 6 0 2.173427 -0.991454 0.194638 3 6 0 0.758945 1.077156 0.154630 4 6 0 -0.761977 1.077515 -0.157073 5 6 0 -1.464193 -0.102445 0.466887 6 6 0 -2.167724 -0.997045 -0.192864 7 1 0 1.349738 -0.197010 -1.533357 8 1 0 2.655069 -1.813751 -0.299517 9 1 0 2.304887 -0.934200 1.259732 10 1 0 0.908385 1.075703 1.229239 11 1 0 1.189182 1.996227 -0.234537 12 1 0 -1.191113 1.997921 0.229951 13 1 0 -0.911496 1.073423 -1.231649 14 1 0 -1.360222 -0.186793 1.535491 15 1 0 -2.649023 -1.818259 0.303419 16 1 0 -2.292184 -0.947366 -1.259175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6983590 2.2036436 1.7916883 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 218.8200162456 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) = -231.691660168 A.U. after 10 cycles Convg = 0.8089D-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 0.000062179 -0.000208977 0.000228708 2 6 -0.000100879 -0.000196342 -0.000340896 3 6 0.000114665 0.000721736 0.000213796 4 6 -0.000084966 -0.000614887 -0.000573921 5 6 -0.000136194 -0.000032078 0.000281366 6 6 0.000122403 0.000409118 0.000053899 7 1 -0.000084233 0.000060882 -0.000086985 8 1 0.000003857 0.000068233 0.000157011 9 1 0.000056971 0.000085782 0.000085806 10 1 0.000065419 -0.000094553 0.000023891 11 1 -0.000004154 -0.000039147 -0.000021531 12 1 0.000013515 0.000077193 0.000052033 13 1 -0.000064320 0.000029466 0.000073411 14 1 0.000116042 0.000022913 -0.000121952 15 1 -0.000025634 -0.000168140 0.000028583 16 1 -0.000054670 -0.000121200 -0.000053220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721736 RMS 0.000205298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000482996 RMS 0.000112078 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 1 2 3 4 5 Trust test= 1.20D+00 RLast= 9.24D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00161 0.00335 0.00658 0.01587 0.01772 Eigenvalues --- 0.02866 0.02877 0.02901 0.03179 0.04171 Eigenvalues --- 0.04322 0.05457 0.05708 0.09205 0.09667 Eigenvalues --- 0.12747 0.13069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16072 0.16201 0.21936 0.21999 Eigenvalues --- 0.22111 0.24063 0.31510 0.31633 0.31892 Eigenvalues --- 0.32000 0.32082 0.32131 0.32403 0.33290 Eigenvalues --- 0.33416 0.33583 0.33643 0.33924 0.37370 Eigenvalues --- 0.57117 0.689751000.000001000.000001000.00000 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=-8.44685276D-06. Quartic linear search produced a step of 0.24979. Iteration 1 RMS(Cart)= 0.01429847 RMS(Int)= 0.00010123 Iteration 2 RMS(Cart)= 0.00013323 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48593 0.00011 -0.00012 0.00023 0.00011 2.48604 R2 2.85031 -0.00007 0.00018 -0.00015 0.00003 2.85035 R3 2.03514 -0.00008 -0.00004 -0.00014 -0.00017 2.03497 R4 2.02857 -0.00013 0.00001 -0.00022 -0.00021 2.02835 R5 2.03089 -0.00008 0.00001 -0.00010 -0.00010 2.03080 R6 2.93386 -0.00048 0.00038 -0.00126 -0.00088 2.93298 R7 2.05026 -0.00005 -0.00002 -0.00009 -0.00011 2.05015 R8 2.05385 0.00001 -0.00004 0.00004 0.00000 2.05385 R9 2.85013 -0.00002 0.00019 -0.00004 0.00015 2.85028 R10 2.05372 0.00003 0.00000 0.00016 0.00015 2.05387 R11 2.05023 -0.00004 -0.00002 -0.00008 -0.00010 2.05014 R12 2.48593 0.00011 -0.00013 0.00023 0.00010 2.48603 R13 2.03516 -0.00008 -0.00002 -0.00014 -0.00016 2.03499 R14 2.02856 -0.00013 0.00001 -0.00022 -0.00022 2.02835 R15 2.03089 -0.00008 0.00001 -0.00010 -0.00009 2.03080 A1 2.18159 -0.00002 0.00005 -0.00015 -0.00010 2.18149 A2 2.08971 -0.00006 -0.00004 -0.00014 -0.00018 2.08953 A3 2.01188 0.00008 -0.00002 0.00029 0.00027 2.01216 A4 2.12718 -0.00008 0.00011 -0.00038 -0.00027 2.12690 A5 2.12722 -0.00004 0.00001 -0.00012 -0.00011 2.12711 A6 2.02878 0.00013 -0.00012 0.00050 0.00038 2.02916 A7 1.95359 0.00032 -0.00054 0.00114 0.00060 1.95419 A8 1.92036 -0.00013 0.00014 -0.00035 -0.00021 1.92015 A9 1.90814 -0.00010 0.00024 -0.00055 -0.00031 1.90783 A10 1.91112 -0.00001 -0.00005 0.00030 0.00025 1.91137 A11 1.89200 -0.00009 0.00016 -0.00014 0.00002 1.89202 A12 1.87681 0.00000 0.00009 -0.00046 -0.00038 1.87643 A13 1.95290 0.00039 -0.00030 0.00163 0.00132 1.95422 A14 1.89181 -0.00009 0.00014 0.00001 0.00015 1.89196 A15 1.91119 -0.00004 -0.00002 0.00024 0.00022 1.91141 A16 1.90859 -0.00014 0.00005 -0.00086 -0.00081 1.90777 A17 1.92052 -0.00015 0.00010 -0.00047 -0.00037 1.92015 A18 1.87706 0.00001 0.00004 -0.00063 -0.00058 1.87647 A19 2.18163 -0.00003 0.00012 -0.00013 -0.00001 2.18162 A20 2.01177 0.00010 -0.00007 0.00033 0.00026 2.01203 A21 2.08978 -0.00007 -0.00005 -0.00020 -0.00025 2.08953 A22 2.12723 -0.00009 0.00009 -0.00043 -0.00034 2.12689 A23 2.12716 -0.00004 0.00002 -0.00008 -0.00006 2.12710 A24 2.02879 0.00013 -0.00011 0.00050 0.00039 2.02918 D1 -3.13849 -0.00006 0.00067 -0.00364 -0.00297 -3.14147 D2 0.00462 0.00004 -0.00005 0.00037 0.00032 0.00494 D3 0.00147 -0.00002 -0.00006 -0.00019 -0.00025 0.00122 D4 -3.13860 0.00007 -0.00077 0.00382 0.00304 -3.13555 D5 -2.15220 -0.00002 -0.00247 -0.00289 -0.00536 -2.15755 D6 -0.02306 0.00009 -0.00281 -0.00198 -0.00478 -0.02784 D7 2.03439 -0.00005 -0.00248 -0.00307 -0.00555 2.02884 D8 0.99096 -0.00006 -0.00177 -0.00620 -0.00797 0.98299 D9 3.12009 0.00005 -0.00211 -0.00529 -0.00740 3.11270 D10 -1.10564 -0.00009 -0.00178 -0.00638 -0.00817 -1.11381 D11 1.13246 0.00001 -0.00297 -0.00630 -0.00926 1.12320 D12 -3.04473 0.00002 -0.00300 -0.00635 -0.00935 -3.05408 D13 -1.00175 -0.00005 -0.00288 -0.00696 -0.00984 -1.01158 D14 -1.00196 -0.00004 -0.00274 -0.00683 -0.00957 -1.01153 D15 1.10403 -0.00002 -0.00277 -0.00688 -0.00966 1.09438 D16 -3.13617 -0.00009 -0.00265 -0.00750 -0.01015 3.13687 D17 -3.04472 0.00002 -0.00290 -0.00636 -0.00927 -3.05399 D18 -0.93873 0.00003 -0.00294 -0.00641 -0.00935 -0.94808 D19 1.10425 -0.00003 -0.00281 -0.00703 -0.00984 1.09441 D20 -2.14144 -0.00004 -0.00900 -0.01113 -0.02014 -2.16158 D21 1.00060 -0.00007 -0.00760 -0.01378 -0.02139 0.97921 D22 2.04553 -0.00009 -0.00902 -0.01161 -0.02063 2.02490 D23 -1.09561 -0.00012 -0.00762 -0.01426 -0.02188 -1.11749 D24 -0.01257 0.00008 -0.00916 -0.01005 -0.01922 -0.03179 D25 3.12947 0.00004 -0.00776 -0.01270 -0.02047 3.10900 D26 -3.13983 -0.00006 0.00157 -0.00290 -0.00132 -3.14115 D27 0.00279 0.00006 0.00077 0.00207 0.00284 0.00563 D28 0.00129 -0.00002 0.00012 -0.00013 -0.00002 0.00127 D29 -3.13927 0.00009 -0.00069 0.00483 0.00414 -3.13512 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.058568 0.001800 NO RMS Displacement 0.014284 0.001200 NO Predicted change in Energy=-4.920815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505957 -4.022073 -2.448975 2 6 0 -1.012857 -4.267923 -3.637797 3 6 0 -1.293995 -3.985482 -1.163385 4 6 0 -1.132038 -2.631883 -0.421458 5 6 0 -1.701572 -1.482146 -1.214372 6 6 0 -1.033375 -0.405810 -1.568897 7 1 0 0.548204 -3.826658 -2.348064 8 1 0 -0.403929 -4.281669 -4.521605 9 1 0 -2.060378 -4.461920 -3.779005 10 1 0 -2.344642 -4.163882 -1.366638 11 1 0 -0.948338 -4.779962 -0.507210 12 1 0 -1.647112 -2.700101 0.533171 13 1 0 -0.081858 -2.455713 -0.213946 14 1 0 -2.736194 -1.584784 -1.494865 15 1 0 -1.490103 0.384028 -2.134271 16 1 0 0.001461 -0.270274 -1.312732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315556 0.000000 3 C 1.508339 2.506298 0.000000 4 C 2.536815 3.610495 1.552069 0.000000 5 C 3.066752 3.756045 2.536812 1.508303 0.000000 6 C 3.758997 4.381402 3.611982 2.506342 1.315550 7 H 1.076859 2.072447 2.195994 2.821792 3.441437 8 H 2.091314 1.073358 3.486773 4.479190 4.523162 9 H 2.092527 1.074651 2.766913 3.934968 3.947802 10 H 2.138300 2.634890 1.084895 2.170437 2.761962 11 H 2.130856 3.172841 1.086849 2.157624 3.455869 12 H 3.455870 4.500813 2.157590 1.086863 2.130795 13 H 2.762010 3.984172 2.170462 1.084885 2.138261 14 H 3.438700 3.842042 2.820136 2.195890 1.076872 15 H 4.525628 4.912129 4.480368 3.486783 2.091300 16 H 3.952785 4.734550 3.937421 2.767017 2.092517 6 7 8 9 10 6 C 0.000000 7 H 3.848466 0.000000 8 H 4.912938 2.416169 0.000000 9 H 4.731948 3.042343 1.824217 0.000000 10 H 3.985403 3.073349 3.705949 2.447274 0.000000 11 H 4.501957 2.556789 4.081671 3.470220 1.751523 12 H 3.171614 3.793423 5.440369 4.676500 2.497694 13 H 2.635030 2.613605 4.689752 4.544123 3.060512 14 H 2.072451 4.067089 4.676944 3.735229 2.611801 15 H 1.073355 4.682978 5.352370 5.149133 4.690734 16 H 1.074651 3.744156 5.152911 5.282383 4.546129 11 12 13 14 15 11 H 0.000000 12 H 2.428270 0.000000 13 H 2.497784 1.751551 0.000000 14 H 3.792236 2.557921 3.073235 0.000000 15 H 5.441289 4.080655 3.706067 2.416155 0.000000 16 H 4.678490 3.468315 2.447533 3.042344 1.824226 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 -1.460847 -0.107757 0.468189 2 6 0 -2.181303 -0.989202 -0.191118 3 6 0 -0.761456 1.075760 -0.152475 4 6 0 0.760551 1.075687 0.151518 5 6 0 1.459586 -0.108711 -0.467780 6 6 0 2.183339 -0.987274 0.191750 7 1 0 -1.338450 -0.207722 1.533389 8 1 0 -2.658211 -1.814361 0.302612 9 1 0 -2.321705 -0.925885 -1.254675 10 1 0 -0.916531 1.077569 -1.226228 11 1 0 -1.190006 1.993613 0.241392 12 1 0 1.189361 1.992946 -0.243488 13 1 0 0.915675 1.078708 1.225252 14 1 0 1.334100 -0.211794 -1.532337 15 1 0 2.659995 -1.813057 -0.301174 16 1 0 2.326554 -0.921033 1.254754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302455 2.1917056 1.7860790 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 218.7572733575 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) = -231.691665207 A.U. after 13 cycles Convg = 0.1878D-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 0.000003811 0.000062824 0.000131669 2 6 -0.000117374 0.000059970 -0.000221491 3 6 0.000123198 0.000523109 0.000175070 4 6 -0.000086088 -0.000449732 -0.000356677 5 6 -0.000057920 -0.000133300 0.000008472 6 6 0.000175864 0.000118092 -0.000178033 7 1 -0.000011044 -0.000041572 -0.000041976 8 1 0.000037861 -0.000060785 0.000086674 9 1 0.000037303 -0.000027209 0.000062030 10 1 0.000009291 -0.000075896 -0.000007051 11 1 -0.000023726 -0.000020668 0.000043932 12 1 0.000015461 -0.000025925 0.000043064 13 1 -0.000011056 0.000050531 0.000069416 14 1 0.000014964 0.000075936 0.000028587 15 1 -0.000057806 -0.000031696 0.000093842 16 1 -0.000052738 -0.000023677 0.000062472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523109 RMS 0.000137717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000481684 RMS 0.000079479 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 1 2 3 4 5 6 Trust test= 1.02D+00 RLast= 6.08D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00145 0.00333 0.00660 0.01588 0.01838 Eigenvalues --- 0.02862 0.02877 0.02902 0.03896 0.04164 Eigenvalues --- 0.04294 0.05454 0.05517 0.09214 0.09473 Eigenvalues --- 0.12755 0.13236 0.15610 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16099 0.21938 0.22001 Eigenvalues --- 0.22167 0.22901 0.31153 0.31534 0.31726 Eigenvalues --- 0.31975 0.32084 0.32195 0.32451 0.33291 Eigenvalues --- 0.33432 0.33583 0.33643 0.33909 0.36164 Eigenvalues --- 0.57117 0.713441000.000001000.000001000.00000 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=-2.74785170D-06. Quartic linear search produced a step of 0.02899. Iteration 1 RMS(Cart)= 0.00473592 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48604 0.00009 0.00000 0.00003 0.00004 2.48608 R2 2.85035 -0.00004 0.00000 -0.00014 -0.00013 2.85021 R3 2.03497 -0.00002 -0.00001 -0.00005 -0.00006 2.03491 R4 2.02835 -0.00005 -0.00001 -0.00007 -0.00008 2.02828 R5 2.03080 -0.00004 0.00000 -0.00009 -0.00009 2.03071 R6 2.93298 -0.00048 -0.00003 -0.00145 -0.00147 2.93151 R7 2.05015 0.00000 0.00000 0.00006 0.00005 2.05021 R8 2.05385 0.00003 0.00000 0.00018 0.00018 2.05403 R9 2.85028 -0.00001 0.00000 -0.00005 -0.00004 2.85024 R10 2.05387 0.00003 0.00000 0.00020 0.00021 2.05408 R11 2.05014 0.00001 0.00000 0.00007 0.00007 2.05020 R12 2.48603 0.00009 0.00000 0.00004 0.00004 2.48607 R13 2.03499 -0.00003 0.00000 -0.00007 -0.00007 2.03492 R14 2.02835 -0.00005 -0.00001 -0.00007 -0.00007 2.02827 R15 2.03080 -0.00004 0.00000 -0.00009 -0.00009 2.03071 A1 2.18149 -0.00003 0.00000 -0.00016 -0.00016 2.18133 A2 2.08953 -0.00003 -0.00001 -0.00023 -0.00024 2.08929 A3 2.01216 0.00006 0.00001 0.00040 0.00040 2.01256 A4 2.12690 -0.00005 -0.00001 -0.00032 -0.00033 2.12658 A5 2.12711 -0.00003 0.00000 -0.00020 -0.00021 2.12690 A6 2.02916 0.00008 0.00001 0.00053 0.00054 2.02970 A7 1.95419 0.00015 0.00002 0.00077 0.00079 1.95498 A8 1.92015 -0.00008 -0.00001 -0.00043 -0.00043 1.91972 A9 1.90783 -0.00001 -0.00001 -0.00011 -0.00012 1.90771 A10 1.91137 0.00002 0.00001 0.00041 0.00041 1.91178 A11 1.89202 -0.00008 0.00000 -0.00015 -0.00015 1.89187 A12 1.87643 -0.00001 -0.00001 -0.00055 -0.00056 1.87588 A13 1.95422 0.00016 0.00004 0.00091 0.00095 1.95517 A14 1.89196 -0.00007 0.00000 -0.00006 -0.00006 1.89190 A15 1.91141 0.00002 0.00001 0.00035 0.00036 1.91177 A16 1.90777 -0.00002 -0.00002 -0.00015 -0.00018 1.90760 A17 1.92015 -0.00008 -0.00001 -0.00047 -0.00048 1.91967 A18 1.87647 -0.00001 -0.00002 -0.00063 -0.00065 1.87582 A19 2.18162 -0.00005 0.00000 -0.00023 -0.00023 2.18139 A20 2.01203 0.00008 0.00001 0.00049 0.00049 2.01253 A21 2.08953 -0.00003 -0.00001 -0.00025 -0.00026 2.08927 A22 2.12689 -0.00005 -0.00001 -0.00033 -0.00034 2.12655 A23 2.12710 -0.00002 0.00000 -0.00018 -0.00018 2.12692 A24 2.02918 0.00008 0.00001 0.00052 0.00053 2.02971 D1 -3.14147 0.00009 -0.00009 0.00236 0.00227 -3.13919 D2 0.00494 -0.00001 0.00001 -0.00014 -0.00014 0.00481 D3 0.00122 0.00004 -0.00001 0.00079 0.00078 0.00200 D4 -3.13555 -0.00006 0.00009 -0.00172 -0.00163 -3.13718 D5 -2.15755 -0.00005 -0.00016 -0.00254 -0.00270 -2.16025 D6 -0.02784 0.00002 -0.00014 -0.00180 -0.00194 -0.02978 D7 2.02884 -0.00005 -0.00016 -0.00278 -0.00294 2.02590 D8 0.98299 -0.00001 -0.00023 -0.00103 -0.00126 0.98172 D9 3.11270 0.00006 -0.00021 -0.00029 -0.00050 3.11220 D10 -1.11381 0.00000 -0.00024 -0.00127 -0.00151 -1.11531 D11 1.12320 -0.00002 -0.00027 -0.00361 -0.00388 1.11932 D12 -3.05408 0.00001 -0.00027 -0.00328 -0.00355 -3.05762 D13 -1.01158 -0.00003 -0.00029 -0.00387 -0.00416 -1.01574 D14 -1.01153 -0.00003 -0.00028 -0.00387 -0.00415 -1.01568 D15 1.09438 0.00000 -0.00028 -0.00354 -0.00382 1.09056 D16 3.13687 -0.00004 -0.00029 -0.00413 -0.00443 3.13244 D17 -3.05399 0.00001 -0.00027 -0.00336 -0.00363 -3.05762 D18 -0.94808 0.00004 -0.00027 -0.00303 -0.00330 -0.95138 D19 1.09441 0.00000 -0.00029 -0.00362 -0.00391 1.09051 D20 -2.16158 -0.00004 -0.00058 -0.00371 -0.00430 -2.16588 D21 0.97921 0.00000 -0.00062 -0.00196 -0.00258 0.97663 D22 2.02490 -0.00004 -0.00060 -0.00411 -0.00471 2.02019 D23 -1.11749 0.00000 -0.00063 -0.00235 -0.00299 -1.12048 D24 -0.03179 0.00003 -0.00056 -0.00297 -0.00353 -0.03532 D25 3.10900 0.00007 -0.00059 -0.00122 -0.00181 3.10719 D26 -3.14115 0.00009 -0.00004 0.00283 0.00279 -3.13837 D27 0.00563 -0.00003 0.00008 0.00001 0.00009 0.00572 D28 0.00127 0.00005 0.00000 0.00100 0.00099 0.00227 D29 -3.13512 -0.00007 0.00012 -0.00182 -0.00170 -3.13683 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.017622 0.001800 NO RMS Displacement 0.004734 0.001200 NO Predicted change in Energy=-1.378516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506765 -4.021279 -2.450745 2 6 0 -1.014766 -4.271714 -3.638159 3 6 0 -1.292897 -3.984904 -1.164066 4 6 0 -1.132752 -2.631554 -0.422922 5 6 0 -1.700278 -1.481428 -1.216668 6 6 0 -1.032033 -0.403226 -1.565459 7 1 0 0.547052 -3.823004 -2.352160 8 1 0 -0.406697 -4.287041 -4.522482 9 1 0 -2.061744 -4.470121 -3.776887 10 1 0 -2.343387 -4.165899 -1.365980 11 1 0 -0.945079 -4.778591 -0.507918 12 1 0 -1.649677 -2.699462 0.530852 13 1 0 -0.083126 -2.454963 -0.212798 14 1 0 -2.733604 -1.584300 -1.501668 15 1 0 -1.488067 0.387854 -2.129581 16 1 0 0.001138 -0.266620 -1.303407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315575 0.000000 3 C 1.508267 2.506143 0.000000 4 C 2.536782 3.611343 1.551289 0.000000 5 C 3.065658 3.757558 2.536950 1.508280 0.000000 6 C 3.761641 4.388802 3.613528 2.506189 1.315571 7 H 1.076830 2.072297 2.196177 2.821924 3.438431 8 H 2.091109 1.073317 3.486487 4.480422 4.524734 9 H 2.092384 1.074603 2.766477 3.936043 3.951919 10 H 2.137946 2.634242 1.084923 2.170071 2.764465 11 H 2.130778 3.171780 1.086943 2.156899 3.455999 12 H 3.455918 4.500638 2.156943 1.086972 2.130726 13 H 2.764276 3.987686 2.170063 1.084920 2.137920 14 H 3.434884 3.839426 2.820020 2.196170 1.076834 15 H 4.528416 4.920508 4.482334 3.486511 2.091090 16 H 3.958763 4.745936 3.939489 2.766563 2.092390 6 7 8 9 10 6 C 0.000000 7 H 3.848024 0.000000 8 H 4.921285 2.415629 0.000000 9 H 4.742400 3.042109 1.824448 0.000000 10 H 3.989630 3.073234 3.705260 2.446293 0.000000 11 H 4.502196 2.557505 4.080220 3.468177 1.751264 12 H 3.169970 3.794697 5.440735 4.675644 2.495925 13 H 2.634339 2.616397 4.694101 4.547364 3.060377 14 H 2.072282 4.061753 4.673823 3.735770 2.614447 15 H 1.073316 4.682155 5.361901 5.161651 4.695883 16 H 1.074604 3.747768 5.166484 5.295564 4.550284 11 12 13 14 15 11 H 0.000000 12 H 2.428637 0.000000 13 H 2.495857 1.751250 0.000000 14 H 3.793396 2.559223 3.073154 0.000000 15 H 5.442130 4.078669 3.705337 2.415580 0.000000 16 H 4.678248 3.465316 2.446502 3.042105 1.824454 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 -1.460354 -0.109359 0.468718 2 6 0 -2.184631 -0.987597 -0.190721 3 6 0 -0.761643 1.074993 -0.150944 4 6 0 0.760255 1.074837 0.149597 5 6 0 1.458624 -0.110704 -0.468206 6 6 0 2.187483 -0.984832 0.191636 7 1 0 -1.335380 -0.212388 1.533297 8 1 0 -2.662459 -1.812336 0.302731 9 1 0 -2.328917 -0.920372 -1.253469 10 1 0 -0.919494 1.078884 -1.224315 11 1 0 -1.189449 1.992285 0.245294 12 1 0 1.188561 1.991336 -0.248008 13 1 0 0.918100 1.080303 1.222959 14 1 0 1.329662 -0.218046 -1.531888 15 1 0 2.665381 -1.810213 -0.300673 16 1 0 2.335588 -0.913479 1.253591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7425910 2.1875788 1.7842977 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 218.7434448125 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) = -231.691666731 A.U. after 9 cycles Convg = 0.5153D-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 0.000058347 0.000009538 0.000087594 2 6 -0.000042795 -0.000083774 -0.000113611 3 6 0.000031407 0.000209690 0.000095386 4 6 -0.000011990 -0.000197721 -0.000122294 5 6 -0.000088547 -0.000073153 0.000034411 6 6 0.000063592 0.000125682 -0.000001577 7 1 -0.000003243 0.000013610 -0.000008239 8 1 -0.000006490 0.000009866 0.000024396 9 1 0.000001305 0.000027690 0.000000608 10 1 -0.000003021 -0.000021939 -0.000000844 11 1 -0.000016609 0.000006374 0.000002537 12 1 0.000011207 -0.000014903 -0.000014694 13 1 0.000000990 0.000017398 0.000027915 14 1 0.000001466 0.000011652 0.000004742 15 1 0.000006790 -0.000029578 -0.000002803 16 1 -0.000002408 -0.000010431 -0.000013526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209690 RMS 0.000061408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193140 RMS 0.000034575 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 1 2 3 4 5 6 7 Trust test= 1.11D+00 RLast= 1.61D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00165 0.00342 0.00657 0.01588 0.01828 Eigenvalues --- 0.02867 0.02878 0.02891 0.04155 0.04225 Eigenvalues --- 0.04607 0.05256 0.05453 0.09224 0.09357 Eigenvalues --- 0.12762 0.13159 0.15229 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16116 0.21669 0.21948 Eigenvalues --- 0.22001 0.22340 0.28006 0.31538 0.31771 Eigenvalues --- 0.31980 0.32085 0.32174 0.32389 0.33290 Eigenvalues --- 0.33413 0.33583 0.33643 0.33795 0.35935 Eigenvalues --- 0.57117 0.699131000.000001000.000001000.00000 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=-4.30490332D-07. Quartic linear search produced a step of 0.11670. Iteration 1 RMS(Cart)= 0.00099138 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48608 0.00011 0.00000 0.00012 0.00013 2.48620 R2 2.85021 0.00001 -0.00002 0.00003 0.00002 2.85023 R3 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03491 R4 2.02828 -0.00002 -0.00001 -0.00005 -0.00006 2.02822 R5 2.03071 -0.00001 -0.00001 -0.00002 -0.00003 2.03068 R6 2.93151 -0.00019 -0.00017 -0.00059 -0.00076 2.93075 R7 2.05021 0.00001 0.00001 0.00004 0.00005 2.05025 R8 2.05403 -0.00001 0.00002 0.00001 0.00003 2.05406 R9 2.85024 0.00001 -0.00001 0.00004 0.00003 2.85027 R10 2.05408 -0.00002 0.00002 -0.00003 0.00000 2.05408 R11 2.05020 0.00001 0.00001 0.00005 0.00006 2.05026 R12 2.48607 0.00011 0.00000 0.00013 0.00013 2.48620 R13 2.03492 0.00000 -0.00001 -0.00001 -0.00001 2.03491 R14 2.02827 -0.00002 -0.00001 -0.00004 -0.00005 2.02822 R15 2.03071 -0.00001 -0.00001 -0.00002 -0.00003 2.03068 A1 2.18133 -0.00001 -0.00002 -0.00006 -0.00008 2.18125 A2 2.08929 0.00000 -0.00003 -0.00006 -0.00009 2.08921 A3 2.01256 0.00001 0.00005 0.00012 0.00016 2.01273 A4 2.12658 -0.00001 -0.00004 -0.00007 -0.00011 2.12647 A5 2.12690 0.00000 -0.00002 -0.00003 -0.00005 2.12685 A6 2.02970 0.00001 0.00006 0.00010 0.00016 2.02986 A7 1.95498 0.00007 0.00009 0.00036 0.00046 1.95544 A8 1.91972 -0.00003 -0.00005 -0.00004 -0.00009 1.91963 A9 1.90771 -0.00001 -0.00001 -0.00014 -0.00015 1.90756 A10 1.91178 0.00000 0.00005 0.00019 0.00023 1.91201 A11 1.89187 -0.00003 -0.00002 -0.00015 -0.00017 1.89171 A12 1.87588 0.00000 -0.00006 -0.00025 -0.00032 1.87556 A13 1.95517 0.00006 0.00011 0.00030 0.00041 1.95558 A14 1.89190 -0.00003 -0.00001 -0.00018 -0.00018 1.89172 A15 1.91177 0.00000 0.00004 0.00020 0.00024 1.91201 A16 1.90760 -0.00001 -0.00002 -0.00011 -0.00013 1.90746 A17 1.91967 -0.00002 -0.00006 -0.00001 -0.00006 1.91961 A18 1.87582 0.00000 -0.00008 -0.00023 -0.00030 1.87552 A19 2.18139 -0.00002 -0.00003 -0.00011 -0.00013 2.18125 A20 2.01253 0.00002 0.00006 0.00015 0.00021 2.01274 A21 2.08927 0.00000 -0.00003 -0.00004 -0.00008 2.08919 A22 2.12655 -0.00001 -0.00004 -0.00006 -0.00010 2.12645 A23 2.12692 0.00000 -0.00002 -0.00003 -0.00005 2.12687 A24 2.02971 0.00001 0.00006 0.00009 0.00015 2.02987 D1 -3.13919 -0.00001 0.00027 -0.00020 0.00007 -3.13913 D2 0.00481 0.00002 -0.00002 0.00081 0.00080 0.00560 D3 0.00200 -0.00001 0.00009 -0.00034 -0.00025 0.00176 D4 -3.13718 0.00002 -0.00019 0.00068 0.00049 -3.13670 D5 -2.16025 -0.00002 -0.00031 -0.00054 -0.00086 -2.16111 D6 -0.02978 0.00001 -0.00023 -0.00008 -0.00031 -0.03009 D7 2.02590 -0.00001 -0.00034 -0.00049 -0.00084 2.02506 D8 0.98172 -0.00002 -0.00015 -0.00041 -0.00056 0.98117 D9 3.11220 0.00001 -0.00006 0.00005 -0.00001 3.11219 D10 -1.11531 -0.00001 -0.00018 -0.00036 -0.00054 -1.11585 D11 1.11932 0.00001 -0.00045 0.00104 0.00058 1.11991 D12 -3.05762 0.00001 -0.00041 0.00097 0.00055 -3.05707 D13 -1.01574 -0.00001 -0.00049 0.00070 0.00022 -1.01552 D14 -1.01568 0.00000 -0.00048 0.00071 0.00022 -1.01546 D15 1.09056 0.00000 -0.00045 0.00064 0.00019 1.09075 D16 3.13244 -0.00002 -0.00052 0.00037 -0.00015 3.13230 D17 -3.05762 0.00001 -0.00042 0.00099 0.00057 -3.05705 D18 -0.95138 0.00002 -0.00038 0.00092 0.00054 -0.95084 D19 1.09051 0.00000 -0.00046 0.00066 0.00020 1.09071 D20 -2.16588 -0.00001 -0.00050 0.00212 0.00162 -2.16426 D21 0.97663 -0.00001 -0.00030 0.00197 0.00167 0.97830 D22 2.02019 0.00000 -0.00055 0.00222 0.00167 2.02186 D23 -1.12048 0.00000 -0.00035 0.00208 0.00173 -1.11876 D24 -0.03532 0.00002 -0.00041 0.00257 0.00216 -0.03316 D25 3.10719 0.00002 -0.00021 0.00242 0.00221 3.10940 D26 -3.13837 -0.00002 0.00033 -0.00069 -0.00036 -3.13873 D27 0.00572 0.00001 0.00001 0.00026 0.00027 0.00600 D28 0.00227 -0.00001 0.00012 -0.00054 -0.00042 0.00185 D29 -3.13683 0.00001 -0.00020 0.00042 0.00022 -3.13661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.318977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506528 -4.021094 -2.450938 2 6 0 -1.014330 -4.272424 -3.638325 3 6 0 -1.292900 -3.984405 -1.164403 4 6 0 -1.133014 -2.631617 -0.423024 5 6 0 -1.700787 -1.480959 -1.215852 6 6 0 -1.032020 -0.403253 -1.565445 7 1 0 0.547247 -3.822576 -2.352418 8 1 0 -0.406081 -4.287986 -4.522484 9 1 0 -2.061317 -4.470669 -3.777083 10 1 0 -2.343322 -4.165707 -1.366531 11 1 0 -0.945281 -4.778172 -0.508218 12 1 0 -1.649855 -2.700149 0.530750 13 1 0 -0.083467 -2.454785 -0.212552 14 1 0 -2.734604 -1.582767 -1.499427 15 1 0 -1.488112 0.388086 -2.129103 16 1 0 0.001687 -0.267777 -1.304995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315643 0.000000 3 C 1.508277 2.506162 0.000000 4 C 2.536843 3.611717 1.550884 0.000000 5 C 3.066591 3.759239 2.536979 1.508296 0.000000 6 C 3.761517 4.389490 3.612968 2.506179 1.315642 7 H 1.076827 2.072303 2.196294 2.822096 3.439275 8 H 2.091082 1.073288 3.486448 4.480800 4.526531 9 H 2.092403 1.074587 2.766409 3.936188 3.953259 10 H 2.137911 2.634133 1.084948 2.169904 2.764675 11 H 2.130688 3.171454 1.086961 2.156432 3.455887 12 H 3.455801 4.500792 2.156450 1.086971 2.130643 13 H 2.764539 3.988262 2.169904 1.084951 2.137914 14 H 3.437315 3.842978 2.821102 2.196320 1.076827 15 H 4.528571 4.921643 4.481900 3.486460 2.091072 16 H 3.957128 4.744883 3.938152 2.766435 2.092409 6 7 8 9 10 6 C 0.000000 7 H 3.847749 0.000000 8 H 4.922095 2.415497 0.000000 9 H 4.742854 3.042089 1.824501 0.000000 10 H 3.989377 3.073288 3.705117 2.446076 0.000000 11 H 4.501685 2.557709 4.079871 3.467791 1.751095 12 H 3.170407 3.794701 5.440899 4.675626 2.495683 13 H 2.634171 2.616807 4.694701 4.547699 3.060370 14 H 2.072294 4.063851 4.677511 3.739119 2.615787 15 H 1.073288 4.682118 5.363274 5.162548 4.695735 16 H 1.074588 3.745841 5.165326 5.294480 4.549364 11 12 13 14 15 11 H 0.000000 12 H 2.427769 0.000000 13 H 2.495650 1.751078 0.000000 14 H 3.794046 2.558680 3.073270 0.000000 15 H 5.441705 4.078991 3.705146 2.415470 0.000000 16 H 4.677100 3.466120 2.446158 3.042087 1.824503 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 -1.460451 -0.109509 0.468620 2 6 0 -2.185579 -0.986900 -0.191146 3 6 0 -0.761141 1.074698 -0.150669 4 6 0 0.760336 1.074595 0.149913 5 6 0 1.459491 -0.110262 -0.468352 6 6 0 2.187185 -0.985329 0.191672 7 1 0 -1.335513 -0.213165 1.533140 8 1 0 -2.663822 -1.811502 0.302069 9 1 0 -2.329520 -0.919314 -1.253902 10 1 0 -0.919163 1.079009 -1.224039 11 1 0 -1.188866 1.992006 0.245665 12 1 0 1.188352 1.991452 -0.247176 13 1 0 0.918358 1.079789 1.223282 14 1 0 1.332352 -0.216347 -1.532372 15 1 0 2.665453 -1.810318 -0.300872 16 1 0 2.333317 -0.915364 1.253976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7436936 2.1869061 1.7840265 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 218.7388451275 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) = -231.691666984 A.U. after 8 cycles Convg = 0.7576D-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 0.000017312 -0.000010327 0.000004760 2 6 -0.000010523 0.000004443 -0.000012541 3 6 0.000007152 0.000021537 0.000023586 4 6 -0.000004997 -0.000027732 0.000004136 5 6 -0.000016991 -0.000002455 0.000008902 6 6 0.000014919 0.000004326 -0.000015802 7 1 -0.000002866 0.000011468 0.000007651 8 1 -0.000004919 -0.000006831 0.000000493 9 1 -0.000000283 -0.000003610 -0.000007337 10 1 0.000004121 0.000007476 -0.000004738 11 1 -0.000004314 0.000000220 -0.000006063 12 1 0.000000906 -0.000002023 -0.000004747 13 1 -0.000005733 0.000003084 -0.000006565 14 1 0.000000066 -0.000009710 0.000004122 15 1 0.000005363 0.000002102 0.000004459 16 1 0.000000787 0.000008033 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027732 RMS 0.000009458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025654 RMS 0.000006810 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 1 2 3 4 5 6 7 8 Trust test= 1.09D+00 RLast= 5.22D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00164 0.00345 0.00580 0.01586 0.01892 Eigenvalues --- 0.02867 0.02871 0.02891 0.04151 0.04278 Eigenvalues --- 0.04808 0.05411 0.05466 0.09210 0.09231 Eigenvalues --- 0.12763 0.13212 0.15925 0.16000 0.16000 Eigenvalues --- 0.16008 0.16032 0.16249 0.21089 0.21995 Eigenvalues --- 0.22017 0.22343 0.27140 0.31549 0.31834 Eigenvalues --- 0.31982 0.32084 0.32194 0.32359 0.33290 Eigenvalues --- 0.33417 0.33583 0.33643 0.33753 0.35853 Eigenvalues --- 0.57117 0.673381000.000001000.000001000.00000 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=-3.75212773D-08. Quartic linear search produced a step of 0.10197. Iteration 1 RMS(Cart)= 0.00046167 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48620 0.00002 0.00001 0.00003 0.00004 2.48625 R2 2.85023 0.00001 0.00000 0.00002 0.00002 2.85025 R3 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R4 2.02822 0.00000 -0.00001 -0.00001 -0.00001 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.93075 -0.00002 -0.00008 -0.00006 -0.00014 2.93061 R7 2.05025 0.00000 0.00000 -0.00002 -0.00001 2.05024 R8 2.05406 -0.00001 0.00000 -0.00001 -0.00001 2.05405 R9 2.85027 0.00000 0.00000 0.00000 0.00000 2.85027 R10 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R11 2.05026 -0.00001 0.00001 -0.00002 -0.00002 2.05024 R12 2.48620 0.00003 0.00001 0.00003 0.00005 2.48625 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.02822 0.00000 -0.00001 -0.00001 -0.00001 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.18125 0.00000 -0.00001 0.00000 -0.00001 2.18124 A2 2.08921 0.00001 -0.00001 0.00006 0.00005 2.08925 A3 2.01273 -0.00001 0.00002 -0.00005 -0.00003 2.01269 A4 2.12647 0.00000 -0.00001 0.00001 0.00000 2.12647 A5 2.12685 0.00001 -0.00001 0.00004 0.00003 2.12688 A6 2.02986 -0.00001 0.00002 -0.00005 -0.00003 2.02983 A7 1.95544 0.00001 0.00005 0.00004 0.00009 1.95553 A8 1.91963 -0.00001 -0.00001 -0.00005 -0.00006 1.91957 A9 1.90756 0.00000 -0.00002 -0.00002 -0.00004 1.90752 A10 1.91201 0.00000 0.00002 -0.00002 0.00001 1.91202 A11 1.89171 0.00000 -0.00002 0.00003 0.00002 1.89172 A12 1.87556 0.00000 -0.00003 0.00001 -0.00002 1.87554 A13 1.95558 0.00000 0.00004 -0.00002 0.00002 1.95560 A14 1.89172 0.00000 -0.00002 0.00004 0.00002 1.89174 A15 1.91201 0.00000 0.00002 -0.00002 0.00001 1.91202 A16 1.90746 0.00000 -0.00001 0.00002 0.00001 1.90747 A17 1.91961 0.00000 -0.00001 -0.00006 -0.00006 1.91954 A18 1.87552 0.00000 -0.00003 0.00004 0.00001 1.87552 A19 2.18125 0.00000 -0.00001 0.00000 -0.00002 2.18124 A20 2.01274 -0.00001 0.00002 -0.00006 -0.00004 2.01270 A21 2.08919 0.00001 -0.00001 0.00006 0.00006 2.08925 A22 2.12645 0.00000 -0.00001 0.00002 0.00001 2.12646 A23 2.12687 0.00001 -0.00001 0.00003 0.00003 2.12689 A24 2.02987 -0.00001 0.00002 -0.00005 -0.00003 2.02983 D1 -3.13913 0.00000 0.00001 0.00013 0.00014 -3.13899 D2 0.00560 0.00000 0.00008 -0.00017 -0.00009 0.00551 D3 0.00176 0.00001 -0.00002 0.00025 0.00022 0.00198 D4 -3.13670 0.00000 0.00005 -0.00005 0.00000 -3.13670 D5 -2.16111 0.00000 -0.00009 -0.00051 -0.00059 -2.16170 D6 -0.03009 0.00000 -0.00003 -0.00053 -0.00056 -0.03065 D7 2.02506 0.00000 -0.00009 -0.00056 -0.00065 2.02441 D8 0.98117 0.00000 -0.00006 -0.00062 -0.00068 0.98049 D9 3.11219 0.00000 0.00000 -0.00065 -0.00065 3.11154 D10 -1.11585 -0.00001 -0.00005 -0.00067 -0.00073 -1.11658 D11 1.11991 0.00000 0.00006 0.00019 0.00025 1.12016 D12 -3.05707 0.00000 0.00006 0.00024 0.00029 -3.05678 D13 -1.01552 0.00000 0.00002 0.00029 0.00032 -1.01521 D14 -1.01546 0.00000 0.00002 0.00024 0.00027 -1.01519 D15 1.09075 0.00000 0.00002 0.00029 0.00031 1.09106 D16 3.13230 0.00000 -0.00001 0.00034 0.00033 3.13262 D17 -3.05705 0.00000 0.00006 0.00022 0.00028 -3.05677 D18 -0.95084 0.00000 0.00005 0.00026 0.00032 -0.95052 D19 1.09071 0.00000 0.00002 0.00032 0.00034 1.09104 D20 -2.16426 0.00000 0.00016 0.00060 0.00076 -2.16350 D21 0.97830 0.00000 0.00017 0.00040 0.00057 0.97887 D22 2.02186 0.00000 0.00017 0.00055 0.00072 2.02258 D23 -1.11876 0.00000 0.00018 0.00035 0.00052 -1.11823 D24 -0.03316 0.00000 0.00022 0.00052 0.00074 -0.03242 D25 3.10940 0.00000 0.00023 0.00032 0.00055 3.10995 D26 -3.13873 0.00000 -0.00004 0.00000 -0.00003 -3.13876 D27 0.00600 0.00000 0.00003 -0.00023 -0.00020 0.00580 D28 0.00185 0.00000 -0.00004 0.00021 0.00017 0.00202 D29 -3.13661 0.00000 0.00002 -0.00002 0.00000 -3.13661 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-2.095806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506508 -4.020883 -2.451006 2 6 0 -1.014143 -4.272636 -3.638400 3 6 0 -1.293008 -3.984215 -1.164537 4 6 0 -1.133084 -2.631644 -0.422928 5 6 0 -1.700935 -1.480810 -1.215444 6 6 0 -1.031947 -0.403379 -1.565552 7 1 0 0.547168 -3.821890 -2.352409 8 1 0 -0.405808 -4.288285 -4.522489 9 1 0 -2.061032 -4.471360 -3.777218 10 1 0 -2.343414 -4.165369 -1.366852 11 1 0 -0.945587 -4.778149 -0.508458 12 1 0 -1.649796 -2.700374 0.530895 13 1 0 -0.083525 -2.454804 -0.212566 14 1 0 -2.734931 -1.582350 -1.498456 15 1 0 -1.488070 0.388101 -2.128972 16 1 0 0.001939 -0.268205 -1.305655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315666 0.000000 3 C 1.508287 2.506182 0.000000 4 C 2.536865 3.611961 1.550809 0.000000 5 C 3.066797 3.759879 2.536934 1.508296 0.000000 6 C 3.761176 4.389551 3.612666 2.506189 1.315666 7 H 1.076826 2.072351 2.196278 2.821849 3.439086 8 H 2.091097 1.073280 3.486463 4.481048 4.527231 9 H 2.092442 1.074587 2.766455 3.936611 3.954206 10 H 2.137870 2.634084 1.084942 2.169839 2.764518 11 H 2.130666 3.171243 1.086956 2.156376 3.455840 12 H 3.455804 4.501009 2.156394 1.086965 2.130646 13 H 2.764441 3.988346 2.169838 1.084942 2.137860 14 H 3.437974 3.844231 2.821276 2.196290 1.076825 15 H 4.528389 4.921935 4.481666 3.486468 2.091093 16 H 3.956380 4.744427 3.937707 2.766465 2.092445 6 7 8 9 10 6 C 0.000000 7 H 3.846942 0.000000 8 H 4.922196 2.415561 0.000000 9 H 4.743306 3.042138 1.824476 0.000000 10 H 3.988984 3.073233 3.705060 2.446065 0.000000 11 H 4.501502 2.557911 4.079678 3.467439 1.751074 12 H 3.170649 3.794455 5.441108 4.676039 2.495748 13 H 2.634088 2.616414 4.694779 4.547942 3.060311 14 H 2.072348 4.064105 4.678854 3.740759 2.615835 15 H 1.073280 4.681468 5.363655 5.163270 4.695372 16 H 1.074587 3.744549 5.164815 5.294430 4.548880 11 12 13 14 15 11 H 0.000000 12 H 2.427614 0.000000 13 H 2.495724 1.751069 0.000000 14 H 3.794072 2.558468 3.073213 0.000000 15 H 5.441553 4.079182 3.705059 2.415551 0.000000 16 H 4.676850 3.466496 2.446091 3.042137 1.824476 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 -1.460352 -0.109603 0.468566 2 6 0 -2.185956 -0.986574 -0.191280 3 6 0 -0.760914 1.074626 -0.150560 4 6 0 0.760465 1.074568 0.150133 5 6 0 1.459804 -0.110033 -0.468416 6 6 0 2.186867 -0.985685 0.191576 7 1 0 -1.335000 -0.213668 1.532996 8 1 0 -2.664369 -1.811138 0.301818 9 1 0 -2.330310 -0.918560 -1.253953 10 1 0 -0.918856 1.078971 -1.223936 11 1 0 -1.188719 1.991899 0.245757 12 1 0 1.188442 1.991590 -0.246602 13 1 0 0.918406 1.079392 1.223507 14 1 0 1.333202 -0.215470 -1.532562 15 1 0 2.665288 -1.810473 -0.301140 16 1 0 2.332432 -0.916344 1.253998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438545 2.1867957 1.7839821 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 218.7380867099 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) = -231.691667010 A.U. after 8 cycles Convg = 0.3351D-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 -0.000002677 0.000007447 -0.000016987 2 6 0.000006991 -0.000008867 0.000018341 3 6 -0.000003833 -0.000010747 0.000001755 4 6 0.000004798 0.000005962 0.000013848 5 6 0.000005980 0.000009327 -0.000011969 6 6 -0.000008906 -0.000013652 0.000007542 7 1 0.000000229 0.000003419 0.000000955 8 1 -0.000000238 0.000000723 -0.000004206 9 1 -0.000001458 0.000002658 -0.000002479 10 1 -0.000002302 0.000003982 -0.000001317 11 1 -0.000000839 -0.000002821 -0.000001508 12 1 -0.000000584 -0.000001000 -0.000002165 13 1 0.000002183 -0.000000447 -0.000000572 14 1 -0.000002110 -0.000000165 0.000002852 15 1 0.000001406 0.000002610 -0.000003477 16 1 0.000001361 0.000001573 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018341 RMS 0.000006319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011794 RMS 0.000003237 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 1 2 3 4 5 6 7 8 9 Trust test= 1.22D+00 RLast= 2.46D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00170 0.00329 0.00341 0.01583 0.02022 Eigenvalues --- 0.02858 0.02875 0.02906 0.04156 0.04263 Eigenvalues --- 0.05113 0.05398 0.05449 0.09218 0.09483 Eigenvalues --- 0.12762 0.13239 0.15451 0.15999 0.16000 Eigenvalues --- 0.16002 0.16033 0.16161 0.21817 0.22000 Eigenvalues --- 0.22083 0.23154 0.27998 0.31532 0.31887 Eigenvalues --- 0.32015 0.32090 0.32169 0.32631 0.33292 Eigenvalues --- 0.33421 0.33583 0.33643 0.33839 0.36503 Eigenvalues --- 0.57118 0.748761000.000001000.000001000.00000 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=-1.26780815D-08. Quartic linear search produced a step of 0.28217. Iteration 1 RMS(Cart)= 0.00036859 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48625 -0.00001 0.00001 -0.00002 0.00000 2.48624 R2 2.85025 0.00001 0.00001 0.00002 0.00002 2.85027 R3 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R4 2.02821 0.00000 0.00000 0.00001 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.93061 0.00001 -0.00004 -0.00001 -0.00005 2.93056 R7 2.05024 0.00000 0.00000 0.00001 0.00000 2.05025 R8 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.85027 0.00000 0.00000 0.00001 0.00001 2.85028 R10 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R11 2.05024 0.00000 0.00000 0.00001 0.00000 2.05025 R12 2.48625 -0.00001 0.00001 -0.00002 0.00000 2.48624 R13 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00001 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.18124 0.00000 0.00000 -0.00001 -0.00001 2.18123 A2 2.08925 0.00000 0.00001 0.00001 0.00002 2.08928 A3 2.01269 0.00000 -0.00001 0.00000 -0.00001 2.01268 A4 2.12647 0.00000 0.00000 0.00001 0.00001 2.12647 A5 2.12688 0.00000 0.00001 0.00001 0.00002 2.12690 A6 2.02983 0.00000 -0.00001 -0.00002 -0.00002 2.02981 A7 1.95553 -0.00001 0.00003 -0.00002 0.00001 1.95553 A8 1.91957 0.00000 -0.00002 0.00000 -0.00002 1.91955 A9 1.90752 0.00000 -0.00001 0.00000 -0.00001 1.90751 A10 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A11 1.89172 0.00000 0.00000 0.00001 0.00002 1.89174 A12 1.87554 0.00000 -0.00001 0.00001 0.00000 1.87554 A13 1.95560 -0.00001 0.00001 -0.00004 -0.00004 1.95556 A14 1.89174 0.00000 0.00001 0.00000 0.00000 1.89174 A15 1.91202 0.00000 0.00000 0.00000 0.00001 1.91203 A16 1.90747 0.00000 0.00000 0.00002 0.00002 1.90749 A17 1.91954 0.00000 -0.00002 0.00001 -0.00001 1.91954 A18 1.87552 0.00000 0.00000 0.00002 0.00002 1.87554 A19 2.18124 0.00000 0.00000 -0.00001 -0.00001 2.18123 A20 2.01270 0.00000 -0.00001 0.00000 -0.00002 2.01268 A21 2.08925 0.00000 0.00002 0.00001 0.00003 2.08928 A22 2.12646 0.00000 0.00000 0.00001 0.00001 2.12647 A23 2.12689 0.00000 0.00001 0.00000 0.00001 2.12690 A24 2.02983 0.00000 -0.00001 -0.00001 -0.00002 2.02981 D1 -3.13899 0.00000 0.00004 0.00004 0.00008 -3.13891 D2 0.00551 0.00000 -0.00002 0.00020 0.00018 0.00569 D3 0.00198 0.00000 0.00006 -0.00010 -0.00004 0.00194 D4 -3.13670 0.00000 0.00000 0.00006 0.00006 -3.13665 D5 -2.16170 0.00000 -0.00017 -0.00061 -0.00078 -2.16248 D6 -0.03065 0.00000 -0.00016 -0.00062 -0.00078 -0.03143 D7 2.02441 0.00000 -0.00018 -0.00061 -0.00080 2.02362 D8 0.98049 0.00000 -0.00019 -0.00047 -0.00066 0.97983 D9 3.11154 0.00000 -0.00018 -0.00048 -0.00067 3.11087 D10 -1.11658 0.00000 -0.00021 -0.00048 -0.00068 -1.11726 D11 1.12016 0.00000 0.00007 -0.00002 0.00005 1.12021 D12 -3.05678 0.00000 0.00008 -0.00003 0.00005 -3.05672 D13 -1.01521 0.00000 0.00009 -0.00001 0.00008 -1.01513 D14 -1.01519 0.00000 0.00008 -0.00001 0.00007 -1.01512 D15 1.09106 0.00000 0.00009 -0.00001 0.00007 1.09113 D16 3.13262 0.00000 0.00009 0.00001 0.00010 3.13272 D17 -3.05677 0.00000 0.00008 -0.00003 0.00005 -3.05672 D18 -0.95052 0.00000 0.00009 -0.00003 0.00006 -0.95047 D19 1.09104 0.00000 0.00010 -0.00001 0.00008 1.09113 D20 -2.16350 0.00000 0.00022 0.00009 0.00030 -2.16320 D21 0.97887 0.00000 0.00016 0.00015 0.00031 0.97918 D22 2.02258 0.00000 0.00020 0.00011 0.00031 2.02289 D23 -1.11823 0.00000 0.00015 0.00017 0.00032 -1.11792 D24 -0.03242 0.00000 0.00021 0.00007 0.00028 -0.03214 D25 3.10995 0.00000 0.00016 0.00013 0.00029 3.11024 D26 -3.13876 0.00000 -0.00001 -0.00004 -0.00005 -3.13881 D27 0.00580 0.00000 -0.00006 0.00004 -0.00002 0.00578 D28 0.00202 0.00000 0.00005 -0.00010 -0.00005 0.00197 D29 -3.13661 0.00000 0.00000 -0.00002 -0.00002 -3.13663 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-7.643484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5508 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0849 -DE/DX = 0.0 ! ! R8 R(3,11) 1.087 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R10 R(4,12) 1.087 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0849 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.9759 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7054 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.3187 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8375 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8615 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3008 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.0434 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.9831 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.2929 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.5507 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3878 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.4606 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.0476 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.3887 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5506 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.2902 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9817 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.4595 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.9757 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.3191 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.7052 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8372 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8619 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3008 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.8508 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 0.3159 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.1136 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.7197 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -123.8563 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -1.7561 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 115.9904 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 56.178 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 178.2781 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -63.9753 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 64.1805 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -175.1403 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -58.1671 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.1662 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 62.513 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 179.4861 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -175.1402 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -54.461 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 62.5122 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -123.9594 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 56.0852 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 115.8854 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -64.07 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -1.8575 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 178.1871 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.8379 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.3321 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1156 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.7144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506508 -4.020883 -2.451006 2 6 0 -1.014143 -4.272636 -3.638400 3 6 0 -1.293008 -3.984215 -1.164537 4 6 0 -1.133084 -2.631644 -0.422928 5 6 0 -1.700935 -1.480810 -1.215444 6 6 0 -1.031947 -0.403379 -1.565552 7 1 0 0.547168 -3.821890 -2.352409 8 1 0 -0.405808 -4.288285 -4.522489 9 1 0 -2.061032 -4.471360 -3.777218 10 1 0 -2.343414 -4.165369 -1.366852 11 1 0 -0.945587 -4.778149 -0.508458 12 1 0 -1.649796 -2.700374 0.530895 13 1 0 -0.083525 -2.454804 -0.212566 14 1 0 -2.734931 -1.582350 -1.498456 15 1 0 -1.488070 0.388101 -2.128972 16 1 0 0.001939 -0.268205 -1.305655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315666 0.000000 3 C 1.508287 2.506182 0.000000 4 C 2.536865 3.611961 1.550809 0.000000 5 C 3.066797 3.759879 2.536934 1.508296 0.000000 6 C 3.761176 4.389551 3.612666 2.506189 1.315666 7 H 1.076826 2.072351 2.196278 2.821849 3.439086 8 H 2.091097 1.073280 3.486463 4.481048 4.527231 9 H 2.092442 1.074587 2.766455 3.936611 3.954206 10 H 2.137870 2.634084 1.084942 2.169839 2.764518 11 H 2.130666 3.171243 1.086956 2.156376 3.455840 12 H 3.455804 4.501009 2.156394 1.086965 2.130646 13 H 2.764441 3.988346 2.169838 1.084942 2.137860 14 H 3.437974 3.844231 2.821276 2.196290 1.076825 15 H 4.528389 4.921935 4.481666 3.486468 2.091093 16 H 3.956380 4.744427 3.937707 2.766465 2.092445 6 7 8 9 10 6 C 0.000000 7 H 3.846942 0.000000 8 H 4.922196 2.415561 0.000000 9 H 4.743306 3.042138 1.824476 0.000000 10 H 3.988984 3.073233 3.705060 2.446065 0.000000 11 H 4.501502 2.557911 4.079678 3.467439 1.751074 12 H 3.170649 3.794455 5.441108 4.676039 2.495748 13 H 2.634088 2.616414 4.694779 4.547942 3.060311 14 H 2.072348 4.064105 4.678854 3.740759 2.615835 15 H 1.073280 4.681468 5.363655 5.163270 4.695372 16 H 1.074587 3.744549 5.164815 5.294430 4.548880 11 12 13 14 15 11 H 0.000000 12 H 2.427614 0.000000 13 H 2.495724 1.751069 0.000000 14 H 3.794072 2.558468 3.073213 0.000000 15 H 5.441553 4.079182 3.705059 2.415551 0.000000 16 H 4.676850 3.466496 2.446091 3.042137 1.824476 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 -1.460352 -0.109603 0.468566 2 6 0 -2.185956 -0.986574 -0.191280 3 6 0 -0.760914 1.074626 -0.150560 4 6 0 0.760465 1.074568 0.150133 5 6 0 1.459804 -0.110033 -0.468416 6 6 0 2.186867 -0.985685 0.191576 7 1 0 -1.335000 -0.213668 1.532996 8 1 0 -2.664369 -1.811138 0.301818 9 1 0 -2.330310 -0.918560 -1.253953 10 1 0 -0.918856 1.078971 -1.223936 11 1 0 -1.188719 1.991899 0.245757 12 1 0 1.188442 1.991590 -0.246602 13 1 0 0.918406 1.079392 1.223507 14 1 0 1.333202 -0.215470 -1.532562 15 1 0 2.665288 -1.810473 -0.301140 16 1 0 2.332432 -0.916344 1.253998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438545 2.1867957 1.7839821 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04818 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.60000 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52380 -0.50001 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19673 0.28445 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50065 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84680 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94781 1.01703 1.02384 1.05188 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12178 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23005 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40427 1.44117 Alpha virt. eigenvalues -- 1.46235 1.48706 1.62138 1.62822 1.65841 Alpha virt. eigenvalues -- 1.72962 1.76964 1.97843 2.18684 2.25567 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266761 0.548994 0.267099 -0.090313 0.001761 0.000693 2 C 0.548994 5.187648 -0.078352 0.000844 0.000700 -0.000064 3 C 0.267099 -0.078352 5.458617 0.248403 -0.090273 0.000850 4 C -0.090313 0.000844 0.248403 5.458669 0.267074 -0.078344 5 C 0.001761 0.000700 -0.090273 0.267074 5.266713 0.549018 6 C 0.000693 -0.000064 0.000850 -0.078344 0.549018 5.187652 7 H 0.398152 -0.040206 -0.041260 -0.000399 0.000185 0.000059 8 H -0.051146 0.396373 0.002631 -0.000071 0.000006 0.000004 9 H -0.055068 0.399977 -0.001964 0.000001 0.000027 0.000000 10 H -0.050528 0.001954 0.391226 -0.041202 -0.001259 0.000080 11 H -0.048811 0.000539 0.387707 -0.045031 0.003922 -0.000049 12 H 0.003923 -0.000049 -0.045026 0.387693 -0.048823 0.000531 13 H -0.001257 0.000081 -0.041197 0.391219 -0.050528 0.001954 14 H 0.000186 0.000060 -0.000405 -0.041264 0.398152 -0.040205 15 H 0.000006 0.000004 -0.000071 0.002631 -0.051148 0.396374 16 H 0.000027 0.000000 0.000001 -0.001964 -0.055067 0.399978 7 8 9 10 11 12 1 C 0.398152 -0.051146 -0.055068 -0.050528 -0.048811 0.003923 2 C -0.040206 0.396373 0.399977 0.001954 0.000539 -0.000049 3 C -0.041260 0.002631 -0.001964 0.391226 0.387707 -0.045026 4 C -0.000399 -0.000071 0.000001 -0.041202 -0.045031 0.387693 5 C 0.000185 0.000006 0.000027 -0.001259 0.003922 -0.048823 6 C 0.000059 0.000004 0.000000 0.000080 -0.000049 0.000531 7 H 0.461026 -0.002165 0.002328 0.002267 -0.000159 -0.000024 8 H -0.002165 0.467183 -0.021816 0.000056 -0.000064 0.000001 9 H 0.002328 -0.021816 0.471998 0.002359 0.000079 0.000000 10 H 0.002267 0.000056 0.002359 0.501009 -0.023225 -0.001294 11 H -0.000159 -0.000064 0.000079 -0.023225 0.503823 -0.001409 12 H -0.000024 0.000001 0.000000 -0.001294 -0.001409 0.503832 13 H 0.001943 0.000001 0.000004 0.002908 -0.001293 -0.023226 14 H 0.000019 0.000001 0.000028 0.001946 -0.000024 -0.000153 15 H 0.000001 0.000000 0.000000 0.000001 0.000001 -0.000064 16 H 0.000028 0.000000 0.000000 0.000004 0.000000 0.000080 13 14 15 16 1 C -0.001257 0.000186 0.000006 0.000027 2 C 0.000081 0.000060 0.000004 0.000000 3 C -0.041197 -0.000405 -0.000071 0.000001 4 C 0.391219 -0.041264 0.002631 -0.001964 5 C -0.050528 0.398152 -0.051148 -0.055067 6 C 0.001954 -0.040205 0.396374 0.399978 7 H 0.001943 0.000019 0.000001 0.000028 8 H 0.000001 0.000001 0.000000 0.000000 9 H 0.000004 0.000028 0.000000 0.000000 10 H 0.002908 0.001946 0.000001 0.000004 11 H -0.001293 -0.000024 0.000001 0.000000 12 H -0.023226 -0.000153 -0.000064 0.000080 13 H 0.501008 0.002268 0.000056 0.002358 14 H 0.002268 0.461031 -0.002165 0.002328 15 H 0.000056 -0.002165 0.467189 -0.021817 16 H 0.002358 0.002328 -0.021817 0.471997 Mulliken atomic charges: 1 1 C -0.190480 2 C -0.418503 3 C -0.457985 4 C -0.457946 5 C -0.190460 6 C -0.418532 7 H 0.218205 8 H 0.209007 9 H 0.202046 10 H 0.213697 11 H 0.223994 12 H 0.224010 13 H 0.213701 14 H 0.218198 15 H 0.209002 16 H 0.202047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027725 2 C -0.007450 3 C -0.020294 4 C -0.020235 5 C 0.027738 6 C -0.007483 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): = 735.7976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7353 YY= -38.3903 ZZ= -36.3670 XY= 0.0001 XZ= 0.6169 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9044 YY= 0.4406 ZZ= 2.4639 XY= 0.0001 XZ= 0.6169 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0148 YYY= 1.2384 ZZZ= 0.0015 XYY= -0.0039 XXY= -8.2170 XXZ= 0.0142 XZZ= -0.0036 YZZ= -0.8677 YYZ= -0.0036 XYZ= 0.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1175 YYYY= -250.3272 ZZZZ= -92.9501 XXXY= -0.0176 XXXZ= 8.4208 YYYX= 0.0069 YYYZ= 0.0037 ZZZX= 3.2435 ZZZY= 0.0106 XXYY= -136.6576 XXZZ= -121.0113 YYZZ= -59.6762 XXYZ= 0.0011 YYXZ= -3.8683 ZZXY= 0.0037 N-N= 2.187380867099D+02 E-N=-9.757272619202D+02 KE= 2.312793112223D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Gauche_2_HF_OPTFREQ_kga08||0,1|C,-0.506508184 7,-4.0208831567,-2.4510061231|C,-1.0141434001,-4.272635626,-3.63840039 7|C,-1.2930082766,-3.9842153136,-1.1645373565|C,-1.1330843635,-2.63164 37744,-0.4229278958|C,-1.700935418,-1.480809697,-1.2154442813|C,-1.031 947027,-0.4033792821,-1.5655524448|H,0.5471680067,-3.8218898721,-2.352 409035|H,-0.4058077317,-4.2882847763,-4.5224889724|H,-2.0610322893,-4. 4713602935,-3.7772181341|H,-2.3434136999,-4.1653686891,-1.3668521625|H ,-0.9455872401,-4.7781492953,-0.5084577141|H,-1.6497960017,-2.70037447 99,0.5308947866|H,-0.083525089,-2.4548039705,-0.2125662787|H,-2.734930 5515,-1.5823495417,-1.4984555673|H,-1.4880702894,0.3881007217,-2.12897 20044|H,0.0019385558,-0.2682049534,-1.3056554196||Version=IA32W-G03Rev E.01|State=1-A|HF=-231.691667|RMSD=3.351e-009|RMSF=6.319e-006|Thermal= 0.|Dipole=-0.0137693,-0.0704482,0.1313428|PG=C01 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. 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 11:48:40 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_2_HF_OPTFREQ_kga08 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_2_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.5065081847,-4.0208831567,-2.4510061231 C,0,-1.0141434001,-4.272635626,-3.638400397 C,0,-1.2930082766,-3.9842153136,-1.1645373565 C,0,-1.1330843635,-2.6316437744,-0.4229278958 C,0,-1.700935418,-1.480809697,-1.2154442813 C,0,-1.031947027,-0.4033792821,-1.5655524448 H,0,0.5471680067,-3.8218898721,-2.352409035 H,0,-0.4058077317,-4.2882847763,-4.5224889724 H,0,-2.0610322893,-4.4713602935,-3.7772181341 H,0,-2.3434136999,-4.1653686891,-1.3668521625 H,0,-0.9455872401,-4.7781492953,-0.5084577141 H,0,-1.6497960017,-2.7003744799,0.5308947866 H,0,-0.083525089,-2.4548039705,-0.2125662787 H,0,-2.7349305515,-1.5823495417,-1.4984555673 H,0,-1.4880702894,0.3881007217,-2.1289720044 H,0,0.0019385558,-0.2682049534,-1.3056554196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0768 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0733 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0746 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5083 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3157 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.9759 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7054 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.3187 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8375 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.8615 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.3008 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 112.0434 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.9831 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.2929 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.5507 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.3878 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 107.4606 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.0476 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.3887 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5506 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.2902 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.9817 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.4595 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.9757 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.3191 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.7052 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8372 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.8619 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.3008 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.8508 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 0.3159 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.1136 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.7197 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -123.8563 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -1.7561 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) 115.9904 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 56.178 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 178.2781 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) -63.9753 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 64.1805 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -175.1403 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -58.1671 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -58.1662 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 62.513 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) 179.4861 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -175.1402 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -54.461 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 62.5122 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -123.9594 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 56.0852 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 115.8854 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -64.07 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -1.8575 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 178.1871 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -179.8379 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 0.3321 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.1156 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -179.7144 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 -0.506508 -4.020883 -2.451006 2 6 0 -1.014143 -4.272636 -3.638400 3 6 0 -1.293008 -3.984215 -1.164537 4 6 0 -1.133084 -2.631644 -0.422928 5 6 0 -1.700935 -1.480810 -1.215444 6 6 0 -1.031947 -0.403379 -1.565552 7 1 0 0.547168 -3.821890 -2.352409 8 1 0 -0.405808 -4.288285 -4.522489 9 1 0 -2.061032 -4.471360 -3.777218 10 1 0 -2.343414 -4.165369 -1.366852 11 1 0 -0.945587 -4.778149 -0.508458 12 1 0 -1.649796 -2.700374 0.530895 13 1 0 -0.083525 -2.454804 -0.212566 14 1 0 -2.734931 -1.582350 -1.498456 15 1 0 -1.488070 0.388101 -2.128972 16 1 0 0.001939 -0.268205 -1.305655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315666 0.000000 3 C 1.508287 2.506182 0.000000 4 C 2.536865 3.611961 1.550809 0.000000 5 C 3.066797 3.759879 2.536934 1.508296 0.000000 6 C 3.761176 4.389551 3.612666 2.506189 1.315666 7 H 1.076826 2.072351 2.196278 2.821849 3.439086 8 H 2.091097 1.073280 3.486463 4.481048 4.527231 9 H 2.092442 1.074587 2.766455 3.936611 3.954206 10 H 2.137870 2.634084 1.084942 2.169839 2.764518 11 H 2.130666 3.171243 1.086956 2.156376 3.455840 12 H 3.455804 4.501009 2.156394 1.086965 2.130646 13 H 2.764441 3.988346 2.169838 1.084942 2.137860 14 H 3.437974 3.844231 2.821276 2.196290 1.076825 15 H 4.528389 4.921935 4.481666 3.486468 2.091093 16 H 3.956380 4.744427 3.937707 2.766465 2.092445 6 7 8 9 10 6 C 0.000000 7 H 3.846942 0.000000 8 H 4.922196 2.415561 0.000000 9 H 4.743306 3.042138 1.824476 0.000000 10 H 3.988984 3.073233 3.705060 2.446065 0.000000 11 H 4.501502 2.557911 4.079678 3.467439 1.751074 12 H 3.170649 3.794455 5.441108 4.676039 2.495748 13 H 2.634088 2.616414 4.694779 4.547942 3.060311 14 H 2.072348 4.064105 4.678854 3.740759 2.615835 15 H 1.073280 4.681468 5.363655 5.163270 4.695372 16 H 1.074587 3.744549 5.164815 5.294430 4.548880 11 12 13 14 15 11 H 0.000000 12 H 2.427614 0.000000 13 H 2.495724 1.751069 0.000000 14 H 3.794072 2.558468 3.073213 0.000000 15 H 5.441553 4.079182 3.705059 2.415551 0.000000 16 H 4.676850 3.466496 2.446091 3.042137 1.824476 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 -1.460352 -0.109603 0.468566 2 6 0 -2.185956 -0.986574 -0.191280 3 6 0 -0.760914 1.074626 -0.150560 4 6 0 0.760465 1.074568 0.150133 5 6 0 1.459804 -0.110033 -0.468416 6 6 0 2.186867 -0.985685 0.191576 7 1 0 -1.335000 -0.213668 1.532996 8 1 0 -2.664369 -1.811138 0.301818 9 1 0 -2.330310 -0.918560 -1.253953 10 1 0 -0.918856 1.078971 -1.223936 11 1 0 -1.188719 1.991899 0.245757 12 1 0 1.188442 1.991590 -0.246602 13 1 0 0.918406 1.079392 1.223507 14 1 0 1.333202 -0.215470 -1.532562 15 1 0 2.665288 -1.810473 -0.301140 16 1 0 2.332432 -0.916344 1.253998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438545 2.1867957 1.7839821 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 218.7380867099 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_2_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) = -231.691667010 A.U. after 1 cycles Convg = 0.6640D-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= 1.05D-15 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= 3.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04818 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.60000 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52380 -0.50001 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19673 0.28445 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50065 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84680 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94781 1.01703 1.02384 1.05188 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12178 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23005 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40427 1.44117 Alpha virt. eigenvalues -- 1.46235 1.48706 1.62138 1.62822 1.65841 Alpha virt. eigenvalues -- 1.72962 1.76964 1.97843 2.18684 2.25567 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266761 0.548994 0.267099 -0.090313 0.001761 0.000693 2 C 0.548994 5.187648 -0.078352 0.000844 0.000700 -0.000064 3 C 0.267099 -0.078352 5.458617 0.248403 -0.090273 0.000850 4 C -0.090313 0.000844 0.248403 5.458669 0.267074 -0.078344 5 C 0.001761 0.000700 -0.090273 0.267074 5.266713 0.549018 6 C 0.000693 -0.000064 0.000850 -0.078344 0.549018 5.187652 7 H 0.398152 -0.040206 -0.041260 -0.000399 0.000185 0.000059 8 H -0.051146 0.396373 0.002631 -0.000071 0.000006 0.000004 9 H -0.055068 0.399977 -0.001964 0.000001 0.000027 0.000000 10 H -0.050528 0.001954 0.391226 -0.041202 -0.001259 0.000080 11 H -0.048811 0.000539 0.387707 -0.045031 0.003922 -0.000049 12 H 0.003923 -0.000049 -0.045026 0.387693 -0.048823 0.000531 13 H -0.001257 0.000081 -0.041197 0.391219 -0.050528 0.001954 14 H 0.000186 0.000060 -0.000405 -0.041264 0.398152 -0.040205 15 H 0.000006 0.000004 -0.000071 0.002631 -0.051148 0.396374 16 H 0.000027 0.000000 0.000001 -0.001964 -0.055067 0.399978 7 8 9 10 11 12 1 C 0.398152 -0.051146 -0.055068 -0.050528 -0.048811 0.003923 2 C -0.040206 0.396373 0.399977 0.001954 0.000539 -0.000049 3 C -0.041260 0.002631 -0.001964 0.391226 0.387707 -0.045026 4 C -0.000399 -0.000071 0.000001 -0.041202 -0.045031 0.387693 5 C 0.000185 0.000006 0.000027 -0.001259 0.003922 -0.048823 6 C 0.000059 0.000004 0.000000 0.000080 -0.000049 0.000531 7 H 0.461026 -0.002165 0.002328 0.002267 -0.000159 -0.000024 8 H -0.002165 0.467183 -0.021816 0.000056 -0.000064 0.000001 9 H 0.002328 -0.021816 0.471998 0.002359 0.000079 0.000000 10 H 0.002267 0.000056 0.002359 0.501009 -0.023225 -0.001294 11 H -0.000159 -0.000064 0.000079 -0.023225 0.503823 -0.001409 12 H -0.000024 0.000001 0.000000 -0.001294 -0.001409 0.503832 13 H 0.001943 0.000001 0.000004 0.002908 -0.001293 -0.023226 14 H 0.000019 0.000001 0.000028 0.001946 -0.000024 -0.000153 15 H 0.000001 0.000000 0.000000 0.000001 0.000001 -0.000064 16 H 0.000028 0.000000 0.000000 0.000004 0.000000 0.000080 13 14 15 16 1 C -0.001257 0.000186 0.000006 0.000027 2 C 0.000081 0.000060 0.000004 0.000000 3 C -0.041197 -0.000405 -0.000071 0.000001 4 C 0.391219 -0.041264 0.002631 -0.001964 5 C -0.050528 0.398152 -0.051148 -0.055067 6 C 0.001954 -0.040205 0.396374 0.399978 7 H 0.001943 0.000019 0.000001 0.000028 8 H 0.000001 0.000001 0.000000 0.000000 9 H 0.000004 0.000028 0.000000 0.000000 10 H 0.002908 0.001946 0.000001 0.000004 11 H -0.001293 -0.000024 0.000001 0.000000 12 H -0.023226 -0.000153 -0.000064 0.000080 13 H 0.501008 0.002268 0.000056 0.002358 14 H 0.002268 0.461031 -0.002165 0.002328 15 H 0.000056 -0.002165 0.467189 -0.021817 16 H 0.002358 0.002328 -0.021817 0.471997 Mulliken atomic charges: 1 1 C -0.190480 2 C -0.418503 3 C -0.457985 4 C -0.457946 5 C -0.190460 6 C -0.418532 7 H 0.218205 8 H 0.209007 9 H 0.202046 10 H 0.213697 11 H 0.223994 12 H 0.224010 13 H 0.213701 14 H 0.218198 15 H 0.209002 16 H 0.202047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027725 2 C -0.007450 3 C -0.020294 4 C -0.020235 5 C 0.027738 6 C -0.007483 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 0.012774 2 C -0.133317 3 C 0.101836 4 C 0.101886 5 C 0.012784 6 C -0.133328 7 H 0.013563 8 H 0.032805 9 H 0.035507 10 H -0.020667 11 H -0.042493 12 H -0.042546 13 H -0.020666 14 H 0.013570 15 H 0.032792 16 H 0.035500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026337 2 C -0.065006 3 C 0.038676 4 C 0.038674 5 C 0.026354 6 C -0.065035 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): = 735.7976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7353 YY= -38.3903 ZZ= -36.3670 XY= 0.0001 XZ= 0.6169 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9044 YY= 0.4406 ZZ= 2.4639 XY= 0.0001 XZ= 0.6169 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0148 YYY= 1.2384 ZZZ= 0.0015 XYY= -0.0039 XXY= -8.2170 XXZ= 0.0142 XZZ= -0.0036 YZZ= -0.8677 YYZ= -0.0036 XYZ= 0.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1175 YYYY= -250.3272 ZZZZ= -92.9501 XXXY= -0.0176 XXXZ= 8.4208 YYYX= 0.0069 YYYZ= 0.0037 ZZZX= 3.2435 ZZZY= 0.0106 XXYY= -136.6576 XXZZ= -121.0113 YYZZ= -59.6762 XXYZ= 0.0011 YYXZ= -3.8683 ZZXY= 0.0037 N-N= 2.187380867099D+02 E-N=-9.757272619678D+02 KE= 2.312793112128D+02 Exact polarizability: 54.725 -0.001 59.722 9.357 0.013 53.755 Approx polarizability: 40.405 -0.001 50.338 8.584 0.014 50.309 Full mass-weighted force constant matrix: Low frequencies --- -1.0563 -0.6940 -0.0825 -0.0003 -0.0002 0.0003 Low frequencies --- 63.6220 98.2543 113.3291 Diagonal vibrational polarizability: 4.0525579 2.1099824 0.7103492 Diagonal vibrational hyperpolarizability: -0.4168262 -89.4234718 -0.0946565 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 -- 63.6220 98.2543 113.3291 Red. masses -- 2.4680 2.2027 2.1794 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0310 0.0255 0.0133 Raman Activ -- 17.1733 6.2205 4.3493 Depolar (P) -- 0.7420 0.7500 0.7408 Depolar (U) -- 0.8519 0.8571 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 0.12 -0.12 -0.02 0.13 -0.07 0.00 2 6 0.21 -0.11 0.03 -0.13 0.03 0.05 0.11 0.00 -0.07 3 6 0.00 0.04 -0.02 0.02 -0.07 -0.03 -0.02 0.07 0.10 4 6 0.00 0.04 0.02 0.02 0.07 -0.03 0.02 0.07 -0.10 5 6 0.01 0.08 -0.03 0.12 0.12 -0.02 -0.13 -0.07 0.00 6 6 -0.21 -0.11 -0.03 -0.13 -0.03 0.05 -0.11 0.00 0.07 7 1 -0.20 0.26 0.07 0.37 -0.27 -0.07 0.27 -0.25 -0.04 8 1 0.21 -0.08 0.07 -0.08 0.01 0.06 0.23 -0.13 -0.16 9 1 0.41 -0.29 0.00 -0.40 0.18 0.09 -0.02 0.18 -0.04 10 1 0.04 -0.03 -0.03 0.01 -0.08 -0.03 -0.16 0.22 0.12 11 1 0.00 0.06 -0.09 -0.05 -0.10 -0.02 0.00 -0.01 0.29 12 1 0.00 0.06 0.09 -0.05 0.10 -0.02 0.00 -0.01 -0.29 13 1 -0.04 -0.03 0.03 0.01 0.08 -0.03 0.16 0.22 -0.12 14 1 0.20 0.26 -0.07 0.37 0.27 -0.07 -0.27 -0.25 0.04 15 1 -0.21 -0.08 -0.07 -0.08 -0.01 0.06 -0.23 -0.13 0.16 16 1 -0.41 -0.29 0.01 -0.39 -0.18 0.09 0.03 0.18 0.04 4 5 6 A A A Frequencies -- 289.7810 386.6134 465.5220 Red. masses -- 2.1462 1.7105 2.1414 Frc consts -- 0.1062 0.1506 0.2734 IR Inten -- 0.0334 2.8067 0.4528 Raman Activ -- 3.3586 2.1938 5.1081 Depolar (P) -- 0.7404 0.7500 0.1286 Depolar (U) -- 0.8508 0.8571 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.10 0.03 0.06 -0.06 0.07 -0.01 0.12 2 6 -0.01 0.02 -0.06 0.03 -0.02 0.04 0.07 0.11 -0.03 3 6 -0.03 -0.03 0.14 -0.07 0.13 -0.01 0.04 -0.10 -0.03 4 6 0.03 -0.03 -0.14 -0.07 -0.13 -0.01 -0.04 -0.10 0.03 5 6 0.13 0.00 -0.10 0.03 -0.06 -0.06 -0.07 -0.01 -0.12 6 6 0.01 0.02 0.06 0.03 0.02 0.04 -0.07 0.11 0.03 7 1 -0.37 0.03 0.13 0.27 -0.04 -0.10 0.07 -0.03 0.11 8 1 -0.17 0.04 -0.19 0.30 -0.13 0.12 -0.05 0.07 -0.23 9 1 0.25 0.03 -0.10 -0.24 0.02 0.08 0.20 0.32 -0.03 10 1 -0.21 0.08 0.16 -0.17 0.33 0.01 0.10 -0.37 -0.04 11 1 0.10 -0.03 0.27 0.06 0.09 0.22 -0.02 -0.02 -0.28 12 1 -0.10 -0.03 -0.27 0.06 -0.09 0.22 0.02 -0.02 0.28 13 1 0.21 0.08 -0.16 -0.17 -0.33 0.01 -0.10 -0.37 0.04 14 1 0.37 0.03 -0.13 0.27 0.04 -0.10 -0.07 -0.03 -0.11 15 1 0.17 0.04 0.19 0.30 0.13 0.12 0.05 0.07 0.23 16 1 -0.25 0.03 0.10 -0.24 -0.02 0.08 -0.20 0.31 0.03 7 8 9 A A A Frequencies -- 483.6087 683.0849 729.3192 Red. masses -- 2.0143 1.4805 1.4004 Frc consts -- 0.2776 0.4070 0.4389 IR Inten -- 0.2436 8.0802 17.3778 Raman Activ -- 5.1335 22.6552 0.3668 Depolar (P) -- 0.7500 0.7078 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.11 -0.12 0.04 0.05 0.09 -0.03 0.00 2 6 0.08 0.10 -0.03 0.00 -0.03 -0.01 0.02 0.04 0.01 3 6 -0.12 -0.01 -0.05 -0.05 0.02 -0.01 -0.07 -0.01 -0.04 4 6 -0.12 0.01 -0.05 0.05 0.02 0.01 -0.07 0.01 -0.04 5 6 0.02 -0.02 0.11 0.12 0.04 -0.05 0.09 0.03 0.00 6 6 0.08 -0.10 -0.03 0.00 -0.03 0.01 0.02 -0.04 0.01 7 1 0.19 -0.09 0.08 0.14 -0.16 0.00 -0.08 0.16 0.04 8 1 0.18 -0.09 -0.26 0.38 -0.32 -0.14 -0.32 0.25 0.03 9 1 0.04 0.39 0.00 -0.24 0.20 0.04 0.26 -0.06 -0.03 10 1 -0.14 -0.24 -0.04 0.00 -0.13 -0.02 -0.28 0.21 0.00 11 1 -0.12 0.06 -0.21 0.02 0.12 -0.17 -0.05 -0.13 0.26 12 1 -0.12 -0.06 -0.22 -0.02 0.12 0.18 -0.05 0.13 0.26 13 1 -0.14 0.24 -0.04 0.00 -0.13 0.02 -0.28 -0.21 0.00 14 1 0.19 0.09 0.08 -0.14 -0.16 0.00 -0.08 -0.16 0.04 15 1 0.18 0.09 -0.26 -0.38 -0.33 0.14 -0.32 -0.25 0.03 16 1 0.05 -0.39 0.00 0.24 0.21 -0.04 0.26 0.06 -0.03 10 11 12 A A A Frequencies -- 878.1677 928.9900 1050.9373 Red. masses -- 2.3744 1.9776 1.3511 Frc consts -- 1.0788 1.0056 0.8792 IR Inten -- 0.1831 0.4110 2.9412 Raman Activ -- 15.7696 2.9043 2.2300 Depolar (P) -- 0.2007 0.7500 0.2648 Depolar (U) -- 0.3343 0.8571 0.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.07 0.06 0.06 -0.10 0.01 0.00 -0.01 2 6 -0.04 -0.06 0.00 0.04 0.06 -0.02 0.01 0.02 -0.05 3 6 -0.08 0.17 -0.03 -0.09 -0.05 0.11 0.04 0.03 0.10 4 6 0.08 0.17 0.03 -0.09 0.05 0.11 -0.04 0.03 -0.10 5 6 -0.02 -0.12 -0.07 0.06 -0.06 -0.10 -0.01 0.00 0.01 6 6 0.04 -0.06 0.00 0.04 -0.06 -0.02 -0.01 0.02 0.05 7 1 -0.10 -0.06 0.09 -0.02 0.02 -0.10 -0.15 -0.24 -0.01 8 1 -0.33 0.02 -0.15 0.09 0.22 0.29 0.10 0.15 0.27 9 1 0.17 0.02 -0.03 -0.11 -0.21 -0.01 -0.19 -0.27 -0.03 10 1 0.02 -0.12 -0.05 0.21 -0.24 0.06 0.06 -0.33 0.10 11 1 -0.38 0.13 -0.27 -0.33 -0.04 -0.18 -0.04 0.12 -0.22 12 1 0.38 0.13 0.27 -0.33 0.04 -0.18 0.04 0.12 0.22 13 1 -0.02 -0.12 0.05 0.21 0.24 0.06 -0.06 -0.33 -0.10 14 1 0.10 -0.05 -0.09 -0.02 -0.02 -0.09 0.15 -0.24 0.01 15 1 0.33 0.02 0.15 0.09 -0.22 0.29 -0.10 0.15 -0.27 16 1 -0.17 0.02 0.03 -0.11 0.21 -0.01 0.19 -0.27 0.03 13 14 15 A A A Frequencies -- 1072.4994 1077.3054 1108.3171 Red. masses -- 1.8486 3.0854 1.2250 Frc consts -- 1.2528 2.1098 0.8866 IR Inten -- 13.2388 0.5994 100.8449 Raman Activ -- 1.3667 13.0422 0.4317 Depolar (P) -- 0.7500 0.6604 0.7500 Depolar (U) -- 0.8571 0.7955 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 -0.03 -0.04 0.05 -0.01 0.01 0.00 2 6 -0.01 0.06 0.00 -0.05 -0.06 0.02 0.08 -0.05 -0.01 3 6 0.03 -0.17 -0.01 0.27 0.09 0.02 0.01 -0.03 0.00 4 6 0.03 0.17 -0.02 -0.27 0.09 -0.02 0.01 0.03 0.00 5 6 -0.04 -0.06 -0.02 0.03 -0.04 -0.05 -0.01 -0.01 0.00 6 6 -0.01 -0.06 0.00 0.05 -0.06 -0.02 0.08 0.05 -0.01 7 1 -0.05 0.09 -0.01 0.02 -0.09 0.05 -0.21 0.17 0.04 8 1 0.42 -0.17 0.03 -0.05 -0.19 -0.20 -0.19 0.14 0.04 9 1 -0.03 -0.02 0.00 0.10 0.06 0.00 -0.48 0.34 0.09 10 1 -0.22 0.12 0.03 0.37 0.16 0.01 -0.02 0.02 0.00 11 1 0.02 -0.30 0.30 0.35 0.14 -0.02 0.01 -0.05 0.06 12 1 0.02 0.30 0.30 -0.35 0.14 0.02 0.01 0.05 0.06 13 1 -0.22 -0.12 0.03 -0.37 0.16 -0.01 -0.02 -0.02 0.00 14 1 -0.05 -0.09 -0.01 -0.02 -0.09 -0.05 -0.21 -0.17 0.04 15 1 0.42 0.17 0.03 0.06 -0.19 0.20 -0.19 -0.14 0.04 16 1 -0.03 0.02 0.00 -0.10 0.06 0.00 -0.48 -0.34 0.09 16 17 18 A A A Frequencies -- 1110.6761 1158.9484 1163.0667 Red. masses -- 1.2526 1.2155 1.1877 Frc consts -- 0.9104 0.9619 0.9466 IR Inten -- 43.0399 0.9492 0.6523 Raman Activ -- 2.8452 0.2458 8.5800 Depolar (P) -- 0.7497 0.7500 0.6731 Depolar (U) -- 0.8570 0.8571 0.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 -0.02 -0.04 -0.06 0.04 0.01 2 6 -0.08 0.06 0.01 -0.04 -0.01 0.05 0.04 -0.03 -0.01 3 6 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.01 5 6 -0.01 0.00 0.00 0.05 0.02 -0.04 0.06 0.04 -0.01 6 6 0.08 0.06 -0.01 -0.04 0.01 0.05 -0.04 -0.03 0.01 7 1 0.16 -0.12 -0.03 -0.14 0.40 0.02 0.46 -0.31 -0.08 8 1 0.29 -0.18 -0.04 0.10 -0.25 -0.24 -0.32 0.21 0.05 9 1 0.46 -0.33 -0.09 0.11 0.23 0.03 0.13 -0.08 -0.02 10 1 -0.03 -0.01 0.00 0.28 0.08 -0.03 -0.04 0.02 0.00 11 1 -0.04 -0.01 -0.01 -0.17 -0.04 -0.02 0.07 0.04 -0.02 12 1 0.04 -0.01 0.01 -0.17 0.04 -0.02 -0.07 0.04 0.02 13 1 0.03 -0.01 0.00 0.28 -0.08 -0.03 0.04 0.02 0.00 14 1 -0.16 -0.12 0.03 -0.14 -0.40 0.02 -0.46 -0.31 0.09 15 1 -0.29 -0.18 0.04 0.10 0.25 -0.24 0.32 0.21 -0.05 16 1 -0.46 -0.33 0.09 0.11 -0.23 0.04 -0.13 -0.08 0.02 19 20 21 A A A Frequencies -- 1180.9911 1306.2989 1376.3028 Red. masses -- 1.3550 1.9528 1.1609 Frc consts -- 1.1135 1.9634 1.2956 IR Inten -- 6.9639 0.0135 0.5851 Raman Activ -- 1.6323 1.6991 21.3769 Depolar (P) -- 0.7500 0.5992 0.3740 Depolar (U) -- 0.8571 0.7493 0.5444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 0.02 0.06 -0.11 0.05 -0.02 -0.01 2 6 0.03 -0.04 0.03 -0.03 -0.05 0.05 -0.02 -0.01 0.00 3 6 0.00 -0.05 0.01 -0.01 -0.01 0.14 -0.06 0.00 -0.02 4 6 0.00 0.05 0.01 0.01 -0.01 -0.14 0.06 0.00 0.01 5 6 -0.06 -0.07 -0.03 -0.02 0.06 0.11 -0.05 -0.02 0.01 6 6 0.03 0.04 0.03 0.03 -0.05 -0.05 0.02 -0.01 0.00 7 1 0.49 -0.03 -0.11 0.18 0.27 -0.11 -0.04 0.05 0.01 8 1 -0.30 0.06 -0.12 -0.16 -0.15 -0.25 -0.05 0.00 -0.03 9 1 0.18 0.15 0.02 0.18 0.23 0.03 0.02 -0.04 -0.01 10 1 0.17 0.11 -0.01 0.07 -0.30 0.12 -0.12 -0.06 -0.01 11 1 -0.11 -0.11 0.05 -0.10 0.06 -0.14 0.58 0.34 -0.10 12 1 -0.11 0.11 0.05 0.10 0.06 0.14 -0.58 0.34 0.10 13 1 0.17 -0.11 -0.01 -0.07 -0.30 -0.12 0.12 -0.06 0.01 14 1 0.49 0.03 -0.11 -0.18 0.27 0.11 0.04 0.05 -0.01 15 1 -0.30 -0.06 -0.12 0.16 -0.15 0.25 0.05 0.00 0.03 16 1 0.18 -0.15 0.02 -0.18 0.23 -0.03 -0.02 -0.04 0.01 22 23 24 A A A Frequencies -- 1387.0127 1464.0438 1465.1854 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6778 0.0426 1.3026 Raman Activ -- 11.2477 21.4515 25.9021 Depolar (P) -- 0.7500 0.3112 0.7500 Depolar (U) -- 0.8571 0.4747 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.07 0.01 0.00 0.06 0.01 -0.01 0.06 2 6 0.02 0.04 -0.03 -0.02 -0.02 -0.08 -0.02 -0.01 -0.08 3 6 -0.02 0.01 -0.06 0.03 0.01 0.00 -0.01 -0.01 0.02 4 6 -0.02 -0.01 -0.06 -0.03 0.01 0.00 -0.01 0.01 0.02 5 6 -0.03 0.04 0.07 -0.01 0.00 -0.06 0.01 0.01 0.06 6 6 0.02 -0.04 -0.03 0.02 -0.02 0.08 -0.02 0.01 -0.08 7 1 -0.01 -0.09 0.07 0.34 0.47 0.07 0.35 0.49 0.07 8 1 0.10 0.10 0.16 0.00 -0.01 -0.03 0.00 0.01 -0.01 9 1 -0.07 -0.09 -0.01 -0.19 -0.25 -0.07 -0.17 -0.24 -0.08 10 1 0.45 0.36 -0.13 -0.19 -0.08 0.03 0.01 -0.05 0.02 11 1 -0.20 -0.13 0.06 -0.04 -0.02 0.00 0.13 0.06 0.01 12 1 -0.20 0.13 0.06 0.04 -0.02 0.00 0.13 -0.06 0.01 13 1 0.45 -0.36 -0.13 0.19 -0.08 -0.03 0.01 0.05 0.02 14 1 -0.01 0.09 0.07 -0.34 0.47 -0.07 0.35 -0.49 0.07 15 1 0.10 -0.10 0.16 0.00 -0.01 0.03 0.00 -0.01 -0.01 16 1 -0.07 0.09 -0.01 0.19 -0.24 0.07 -0.17 0.24 -0.08 25 26 27 A A A Frequencies -- 1484.1531 1511.5169 1614.3830 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6119 1.7808 1.7992 IR Inten -- 1.0467 1.4521 2.2898 Raman Activ -- 6.8531 3.4867 11.0799 Depolar (P) -- 0.4927 0.7500 0.1587 Depolar (U) -- 0.6601 0.8571 0.2740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.01 0.02 0.03 -0.04 -0.06 -0.02 2 6 0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 3 6 -0.07 -0.02 0.05 0.08 0.08 -0.01 0.02 0.00 0.01 4 6 0.07 -0.02 -0.05 0.08 -0.08 -0.01 -0.02 0.00 -0.01 5 6 0.01 -0.03 -0.03 -0.01 -0.02 0.03 0.04 -0.06 0.02 6 6 0.00 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 0.02 7 1 0.13 0.15 0.03 0.06 0.04 0.03 0.10 0.16 -0.02 8 1 0.04 0.06 0.09 -0.02 -0.04 -0.06 0.18 0.15 0.40 9 1 -0.01 -0.04 -0.02 -0.09 -0.09 -0.01 0.23 0.34 -0.01 10 1 0.62 0.20 -0.05 -0.24 -0.12 0.03 -0.16 0.09 0.03 11 1 0.04 0.06 -0.01 -0.57 -0.24 0.04 -0.01 0.07 -0.17 12 1 -0.04 0.06 0.01 -0.57 0.24 0.04 0.01 0.07 0.17 13 1 -0.62 0.20 0.05 -0.24 0.12 0.03 0.16 0.09 -0.03 14 1 -0.13 0.15 -0.03 0.06 -0.04 0.03 -0.10 0.16 0.02 15 1 -0.04 0.06 -0.09 -0.02 0.04 -0.06 -0.18 0.15 -0.40 16 1 0.01 -0.04 0.02 -0.09 0.09 -0.01 -0.23 0.34 0.01 28 29 30 A A A Frequencies -- 1617.6758 1645.5859 1650.0175 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0633 15.8104 1.3085 Raman Activ -- 16.5107 17.8279 12.1460 Depolar (P) -- 0.7500 0.7500 0.6453 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.02 0.01 0.00 0.00 0.02 0.01 0.00 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 3 6 0.02 0.02 0.01 0.02 -0.04 0.03 0.01 -0.05 0.03 4 6 0.02 -0.02 0.01 0.02 0.04 0.03 -0.01 -0.05 -0.03 5 6 -0.05 0.07 -0.02 0.01 0.00 0.00 -0.02 0.01 0.00 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 0.11 0.18 -0.02 0.00 0.02 0.01 -0.05 -0.04 0.00 8 1 0.19 0.16 0.43 -0.01 -0.01 -0.02 -0.05 -0.05 -0.13 9 1 0.24 0.36 -0.02 -0.02 -0.02 0.00 -0.08 -0.10 0.01 10 1 -0.11 -0.05 0.02 -0.21 0.45 0.05 -0.14 0.46 0.04 11 1 -0.03 0.02 -0.05 -0.11 0.13 -0.46 -0.12 0.11 -0.45 12 1 -0.03 -0.02 -0.05 -0.11 -0.13 -0.47 0.12 0.11 0.44 13 1 -0.11 0.05 0.02 -0.21 -0.45 0.06 0.14 0.45 -0.04 14 1 0.11 -0.18 -0.02 0.00 -0.02 0.01 0.05 -0.04 0.00 15 1 0.19 -0.16 0.43 -0.01 0.01 -0.02 0.05 -0.05 0.13 16 1 0.24 -0.36 -0.02 -0.02 0.02 0.00 0.08 -0.10 -0.01 31 32 33 A A A Frequencies -- 1858.1393 1858.6435 3184.2858 Red. masses -- 4.0306 4.0961 1.0616 Frc consts -- 8.1993 8.3371 6.3424 IR Inten -- 8.7235 6.5725 15.8745 Raman Activ -- 12.3825 31.8249 44.2434 Depolar (P) -- 0.7498 0.0252 0.7500 Depolar (U) -- 0.8570 0.0491 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.20 -0.10 0.16 0.20 0.10 0.00 0.00 0.00 2 6 0.14 0.17 0.12 -0.14 -0.17 -0.12 0.00 0.00 0.00 3 6 0.02 0.02 0.01 -0.02 -0.03 -0.01 0.02 -0.04 0.00 4 6 0.02 -0.02 0.01 0.02 -0.03 0.01 0.02 0.04 0.00 5 6 -0.16 0.20 -0.10 -0.15 0.20 -0.10 0.00 0.00 0.00 6 6 0.14 -0.17 0.12 0.14 -0.17 0.12 0.00 0.00 0.00 7 1 0.13 0.22 -0.13 -0.13 -0.22 0.13 0.00 0.00 0.00 8 1 -0.03 0.04 -0.33 0.03 -0.05 0.34 0.00 0.00 0.00 9 1 -0.17 -0.29 0.16 0.17 0.29 -0.17 0.00 0.00 0.01 10 1 -0.09 -0.07 0.02 0.06 0.10 -0.01 -0.04 -0.01 -0.30 11 1 0.05 0.06 -0.05 -0.06 -0.06 0.02 -0.24 0.54 0.24 12 1 0.05 -0.06 -0.05 0.06 -0.06 -0.02 -0.24 -0.54 0.24 13 1 -0.09 0.08 0.02 -0.06 0.10 0.01 -0.04 0.01 -0.30 14 1 0.13 -0.23 -0.13 0.13 -0.22 -0.13 0.00 0.00 0.00 15 1 -0.03 -0.04 -0.34 -0.03 -0.05 -0.33 0.00 0.00 0.00 16 1 -0.17 0.29 0.17 -0.16 0.29 0.17 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3197.8983 3224.9353 3241.3227 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3835 6.7523 6.8007 IR Inten -- 51.7915 7.0340 27.2726 Raman Activ -- 185.3800 103.9152 24.5087 Depolar (P) -- 0.0850 0.7469 0.7500 Depolar (U) -- 0.1567 0.8551 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.04 -0.02 0.01 -0.03 -0.06 0.00 -0.02 -0.06 4 6 0.02 0.04 0.02 -0.01 -0.03 0.06 0.00 0.02 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 0.01 -0.11 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 10 1 0.05 0.01 0.40 0.08 0.00 0.57 0.09 0.00 0.63 11 1 0.23 -0.49 -0.22 -0.16 0.34 0.14 -0.12 0.24 0.10 12 1 -0.22 -0.48 0.22 0.16 0.34 -0.14 -0.12 -0.24 0.10 13 1 -0.05 0.01 -0.40 -0.08 0.00 -0.57 0.09 0.00 0.63 14 1 0.00 0.00 -0.01 0.01 0.00 0.06 -0.02 -0.01 -0.11 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3303.2056 3304.9096 3316.4817 Red. masses -- 1.0703 1.0688 1.0853 Frc consts -- 6.8804 6.8782 7.0331 IR Inten -- 2.0890 37.2532 6.3885 Raman Activ -- 21.1046 20.7437 6.3870 Depolar (P) -- 0.5739 0.7500 0.7446 Depolar (U) -- 0.7292 0.8571 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.01 -0.04 -0.01 0.00 -0.04 2 6 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.04 0.00 -0.01 -0.04 -0.01 0.00 -0.04 6 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.03 7 1 0.06 -0.05 0.53 0.06 -0.05 0.50 0.05 -0.04 0.46 8 1 0.15 0.26 -0.16 0.16 0.28 -0.17 -0.12 -0.20 0.13 9 1 0.04 -0.02 0.29 0.04 -0.02 0.31 -0.06 0.03 -0.47 10 1 0.00 0.00 0.04 0.01 0.00 0.09 0.01 0.00 0.05 11 1 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 12 1 0.01 0.03 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 13 1 0.00 0.00 -0.04 0.01 0.00 0.09 0.01 0.00 0.05 14 1 -0.06 -0.05 -0.53 0.06 0.05 0.50 0.05 0.04 0.45 15 1 -0.15 0.26 0.16 0.16 -0.28 -0.17 -0.11 0.20 0.12 16 1 -0.04 -0.02 -0.29 0.04 0.02 0.31 -0.06 -0.03 -0.45 40 41 42 A A A Frequencies -- 3316.5949 3385.5268 3385.9100 Red. masses -- 1.0835 1.1139 1.1138 Frc consts -- 7.0222 7.5219 7.5234 IR Inten -- 2.6066 9.9680 32.0187 Raman Activ -- 224.2067 78.1279 48.4241 Depolar (P) -- 0.1377 0.5337 0.7500 Depolar (U) -- 0.2421 0.6960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.02 0.02 0.03 0.02 0.04 -0.05 -0.02 -0.04 0.05 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 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 6 6 -0.02 0.02 -0.03 -0.02 0.04 0.05 -0.02 0.04 0.05 7 1 0.05 -0.04 0.42 0.01 -0.01 0.11 -0.02 0.01 -0.12 8 1 -0.12 -0.21 0.13 -0.25 -0.42 0.25 0.25 0.42 -0.25 9 1 -0.06 0.03 -0.47 0.06 -0.02 0.42 -0.06 0.02 -0.42 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 11 1 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 14 1 -0.05 -0.04 -0.43 -0.02 -0.01 -0.12 -0.02 -0.01 -0.12 15 1 0.12 -0.22 -0.14 0.25 -0.43 -0.25 0.24 -0.42 -0.24 16 1 0.06 0.03 0.48 -0.06 -0.02 -0.42 -0.06 -0.02 -0.42 ------------------- - 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 -- 314.20385 825.290261011.63641 X 0.99996 0.00000 0.00921 Y 0.00000 1.00000 0.00005 Z -0.00921 -0.00005 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27566 0.10495 0.08562 Rotational constants (GHZ): 5.74385 2.18680 1.78398 Zero-point vibrational energy 401604.7 (Joules/Mol) 95.98583 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.54 141.37 163.06 416.93 556.25 (Kelvin) 669.78 695.80 982.81 1049.33 1263.49 1336.61 1512.06 1543.09 1550.00 1594.62 1598.01 1667.47 1673.39 1699.18 1879.47 1980.19 1995.60 2106.43 2108.07 2135.36 2174.73 2322.73 2327.47 2367.63 2374.00 2673.44 2674.17 4581.47 4601.06 4639.96 4663.53 4752.57 4755.02 4771.67 4771.83 4871.01 4871.56 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121536 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.545 17.367 16.482 Vibration 1 0.597 1.972 4.342 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.211 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.125165D-55 -55.902516 -128.720301 Total V=0 0.285432D+15 14.455502 33.285023 Vib (Bot) 0.233571D-68 -68.631582 -158.030056 Vib (Bot) 1 0.324437D+01 0.511130 1.176921 Vib (Bot) 2 0.208944D+01 0.320030 0.736896 Vib (Bot) 3 0.180593D+01 0.256702 0.591077 Vib (Bot) 4 0.660002D+00 -0.180455 -0.415512 Vib (Bot) 5 0.465491D+00 -0.332089 -0.764662 Vib (Bot) 6 0.363697D+00 -0.439260 -1.011433 Vib (Bot) 7 0.344758D+00 -0.462485 -1.064911 Vib (V=0) 0.532644D+02 1.726437 3.975268 Vib (V=0) 1 0.378267D+01 0.577799 1.330431 Vib (V=0) 2 0.264843D+01 0.422989 0.973968 Vib (V=0) 3 0.237387D+01 0.375457 0.864522 Vib (V=0) 4 0.132801D+01 0.123202 0.283683 Vib (V=0) 5 0.118314D+01 0.073037 0.168173 Vib (V=0) 6 0.111828D+01 0.048552 0.111796 Vib (V=0) 7 0.110734D+01 0.044280 0.101958 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183344D+06 5.263268 12.119122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002683 0.000007448 -0.000016990 2 6 0.000006988 -0.000008870 0.000018336 3 6 -0.000003835 -0.000010742 0.000001757 4 6 0.000004793 0.000005963 0.000013847 5 6 0.000005979 0.000009328 -0.000011969 6 6 -0.000008908 -0.000013656 0.000007541 7 1 0.000000233 0.000003420 0.000000957 8 1 -0.000000240 0.000000722 -0.000004202 9 1 -0.000001453 0.000002659 -0.000002478 10 1 -0.000002300 0.000003982 -0.000001318 11 1 -0.000000838 -0.000002822 -0.000001508 12 1 -0.000000583 -0.000001001 -0.000002165 13 1 0.000002186 -0.000000448 -0.000000572 14 1 -0.000002108 -0.000000166 0.000002851 15 1 0.000001407 0.000002609 -0.000003479 16 1 0.000001361 0.000001575 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018336 RMS 0.000006319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011797 RMS 0.000003238 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 --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09645 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24558 0.29870 0.33080 0.33098 Eigenvalues --- 0.36335 0.36336 0.37265 0.37522 0.38899 Eigenvalues --- 0.38926 0.39523 0.39529 0.39970 0.39981 Eigenvalues --- 0.74332 0.744261000.000001000.000001000.00000 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= 72.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067665 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48625 -0.00001 0.00000 -0.00002 -0.00002 2.48623 R2 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R3 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R4 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.93061 0.00001 0.00000 0.00002 0.00002 2.93062 R7 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.05405 0.00000 0.00000 0.00001 0.00001 2.05405 R9 2.85027 0.00000 0.00000 0.00002 0.00002 2.85028 R10 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05405 R11 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.48625 -0.00001 0.00000 -0.00002 -0.00002 2.48623 R13 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A2 2.08925 0.00000 0.00000 0.00001 0.00001 2.08927 A3 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A4 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A5 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A6 2.02983 0.00000 0.00000 -0.00003 -0.00003 2.02981 A7 1.95553 -0.00001 0.00000 -0.00001 -0.00001 1.95551 A8 1.91957 0.00000 0.00000 -0.00001 -0.00001 1.91956 A9 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A10 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A11 1.89172 0.00000 0.00000 0.00004 0.00004 1.89176 A12 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A13 1.95560 -0.00001 0.00000 -0.00009 -0.00009 1.95551 A14 1.89174 0.00000 0.00000 0.00002 0.00002 1.89176 A15 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A16 1.90747 0.00000 0.00000 0.00003 0.00003 1.90751 A17 1.91954 0.00000 0.00000 0.00001 0.00001 1.91956 A18 1.87552 0.00000 0.00000 0.00003 0.00003 1.87555 A19 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A20 2.01270 0.00000 0.00000 -0.00002 -0.00002 2.01268 A21 2.08925 0.00000 0.00000 0.00002 0.00002 2.08927 A22 2.12646 0.00000 0.00000 0.00002 0.00002 2.12648 A23 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.02983 0.00000 0.00000 -0.00003 -0.00003 2.02981 D1 -3.13899 0.00000 0.00000 0.00013 0.00013 -3.13886 D2 0.00551 0.00000 0.00000 0.00022 0.00022 0.00573 D3 0.00198 0.00000 0.00000 -0.00003 -0.00003 0.00195 D4 -3.13670 0.00000 0.00000 0.00006 0.00006 -3.13664 D5 -2.16170 0.00000 0.00000 -0.00140 -0.00140 -2.16310 D6 -0.03065 0.00000 0.00000 -0.00142 -0.00142 -0.03207 D7 2.02441 0.00000 0.00000 -0.00142 -0.00142 2.02299 D8 0.98049 0.00000 0.00000 -0.00125 -0.00125 0.97924 D9 3.11154 0.00000 0.00000 -0.00127 -0.00127 3.11027 D10 -1.11658 0.00000 0.00000 -0.00127 -0.00127 -1.11785 D11 1.12016 0.00000 0.00000 -0.00016 -0.00016 1.12000 D12 -3.05678 0.00000 0.00000 -0.00016 -0.00016 -3.05694 D13 -1.01521 0.00000 0.00000 -0.00012 -0.00012 -1.01532 D14 -1.01519 0.00000 0.00000 -0.00013 -0.00013 -1.01532 D15 1.09106 0.00000 0.00000 -0.00013 -0.00013 1.09092 D16 3.13262 0.00000 0.00000 -0.00009 -0.00009 3.13254 D17 -3.05677 0.00000 0.00000 -0.00016 -0.00016 -3.05694 D18 -0.95052 0.00000 0.00000 -0.00016 -0.00016 -0.95069 D19 1.09104 0.00000 0.00000 -0.00012 -0.00012 1.09092 D20 -2.16350 0.00000 0.00000 0.00040 0.00040 -2.16310 D21 0.97887 0.00000 0.00000 0.00037 0.00037 0.97924 D22 2.02258 0.00000 0.00000 0.00041 0.00041 2.02299 D23 -1.11823 0.00000 0.00000 0.00038 0.00038 -1.11785 D24 -0.03242 0.00000 0.00000 0.00035 0.00035 -0.03207 D25 3.10995 0.00000 0.00000 0.00031 0.00031 3.11027 D26 -3.13876 0.00000 0.00000 -0.00010 -0.00010 -3.13886 D27 0.00580 0.00000 0.00000 -0.00006 -0.00006 0.00573 D28 0.00202 0.00000 0.00000 -0.00007 -0.00007 0.00195 D29 -3.13661 0.00000 0.00000 -0.00003 -0.00003 -3.13664 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003305 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-1.376120D-08 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_2_HF_OPTFREQ_kg a08||0,1|C,-0.5065081847,-4.0208831567,-2.4510061231|C,-1.0141434001,- 4.272635626,-3.638400397|C,-1.2930082766,-3.9842153136,-1.1645373565|C ,-1.1330843635,-2.6316437744,-0.4229278958|C,-1.700935418,-1.480809697 ,-1.2154442813|C,-1.031947027,-0.4033792821,-1.5655524448|H,0.54716800 67,-3.8218898721,-2.352409035|H,-0.4058077317,-4.2882847763,-4.5224889 724|H,-2.0610322893,-4.4713602935,-3.7772181341|H,-2.3434136999,-4.165 3686891,-1.3668521625|H,-0.9455872401,-4.7781492953,-0.5084577141|H,-1 .6497960017,-2.7003744799,0.5308947866|H,-0.083525089,-2.4548039705,-0 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 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 11:48:57 2011.