Entering Link 1 = C:\G03W\l1.exe PID= 3736. 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_5_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_5_HF_OPTFREQ_kga08 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.39366 -3.97687 -2.36684 C 0.75265 -3.29869 -2.52009 C -1.34228 -3.88177 -1.19599 C -1.18631 -2.67173 -0.2622 C -1.54477 -1.37853 -0.95291 C -2.64872 -0.66727 -0.68321 H -0.67272 -4.69788 -3.15647 H 1.37983 -3.4523 -3.41227 H 1.11796 -2.5773 -1.7767 H -2.38494 -3.8775 -1.59668 H -1.22444 -4.82267 -0.60606 H -1.8638 -2.81674 0.61317 H -0.15789 -2.6089 0.16036 H -0.85584 -1.01026 -1.73116 H -2.86688 0.26796 -1.22195 H -3.3716 -0.99504 0.07829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3407 estimate D2E/DX2 ! ! R2 R(1,3) 1.5099 estimate D2E/DX2 ! ! R3 R(1,7) 1.1051 estimate D2E/DX2 ! ! R4 R(2,8) 1.1013 estimate D2E/DX2 ! ! R5 R(2,9) 1.0984 estimate D2E/DX2 ! ! R6 R(3,4) 1.5364 estimate D2E/DX2 ! ! R7 R(3,10) 1.117 estimate D2E/DX2 ! ! R8 R(3,11) 1.1168 estimate D2E/DX2 ! ! R9 R(4,5) 1.5093 estimate D2E/DX2 ! ! R10 R(4,12) 1.1164 estimate D2E/DX2 ! ! R11 R(4,13) 1.1136 estimate D2E/DX2 ! ! R12 R(5,6) 1.3406 estimate D2E/DX2 ! ! R13 R(5,14) 1.1027 estimate D2E/DX2 ! ! R14 R(6,15) 1.1011 estimate D2E/DX2 ! ! R15 R(6,16) 1.0999 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.4385 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.6619 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.883 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.5946 estimate D2E/DX2 ! ! A5 A(1,2,9) 122.6305 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.7738 estimate D2E/DX2 ! ! A7 A(1,3,4) 117.2023 estimate D2E/DX2 ! ! A8 A(1,3,10) 107.9702 estimate D2E/DX2 ! ! A9 A(1,3,11) 106.8742 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.0454 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.3769 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.9295 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8743 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.2203 estimate D2E/DX2 ! ! A15 A(3,4,13) 111.6422 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.0263 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.1594 estimate D2E/DX2 ! ! A18 A(12,4,13) 105.6784 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.9235 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.4364 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.6373 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.019 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.49 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.4905 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.2667 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -0.3297 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.8186 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -178.7778 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 16.1637 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 138.3627 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -106.9109 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -165.3641 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -43.1651 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 71.5614 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 67.0368 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -172.8312 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -56.9384 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -55.1233 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 65.0086 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.0985 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -171.1783 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -51.0463 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 64.8465 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.8341 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -70.5557 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -10.8254 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 169.7848 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -126.3633 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 54.2468 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.5839 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.1498 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.2009 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.5327 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 -0.393664 -3.976868 -2.366836 2 6 0 0.752653 -3.298691 -2.520092 3 6 0 -1.342275 -3.881768 -1.195994 4 6 0 -1.186309 -2.671733 -0.262200 5 6 0 -1.544769 -1.378528 -0.952907 6 6 0 -2.648718 -0.667268 -0.683207 7 1 0 -0.672715 -4.697878 -3.156470 8 1 0 1.379829 -3.452300 -3.412266 9 1 0 1.117964 -2.577296 -1.776700 10 1 0 -2.384936 -3.877500 -1.596682 11 1 0 -1.224443 -4.822667 -0.606064 12 1 0 -1.863802 -2.816738 0.613170 13 1 0 -0.157885 -2.608897 0.160359 14 1 0 -0.855841 -1.010261 -1.731163 15 1 0 -2.866880 0.267955 -1.221947 16 1 0 -3.371602 -0.995037 0.078290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340692 0.000000 3 C 1.509893 2.545965 0.000000 4 C 2.600222 3.041501 1.536386 0.000000 5 C 3.174210 3.379533 2.523154 1.509288 0.000000 6 C 4.344344 4.676308 3.507528 2.516698 1.340646 7 H 1.105100 2.096276 2.226615 3.570132 4.078511 8 H 2.124470 1.101326 3.536404 4.137302 4.347672 9 H 2.142914 1.098405 2.844581 2.759040 3.034111 10 H 2.137329 3.321471 1.117010 2.161347 2.713888 11 H 2.122708 3.145618 1.116778 2.178581 3.476349 12 H 3.519608 4.110407 2.163181 1.116376 2.150076 13 H 2.883340 2.913711 2.205147 1.113625 2.162549 14 H 3.068948 2.906299 2.961178 2.242220 1.102690 15 H 5.044412 5.244727 4.421006 3.519545 2.128677 16 H 4.872173 5.391465 3.751691 2.775383 2.132546 6 7 8 9 10 6 C 0.000000 7 H 5.125177 0.000000 8 H 5.606546 2.414505 0.000000 9 H 4.362548 3.099543 1.873308 0.000000 10 H 3.348075 2.457165 4.201261 3.740755 0.000000 11 H 4.393387 2.612383 4.066314 3.449485 1.794828 12 H 2.630001 4.378077 5.208571 3.828804 2.506041 13 H 3.268910 3.953511 3.979892 2.319695 3.107459 14 H 2.104819 3.957721 3.713204 2.520631 3.252272 15 H 1.101126 5.763353 6.055768 4.927696 4.190166 16 H 1.099942 5.608805 6.387348 5.108888 3.476727 11 12 13 14 15 11 H 0.000000 12 H 2.432912 0.000000 13 H 2.574049 1.777186 0.000000 14 H 3.992011 3.126538 2.573059 0.000000 15 H 5.384361 3.726815 4.186371 2.436681 0.000000 16 H 4.441777 2.424490 3.597118 3.098936 1.881624 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 -1.753327 0.135763 -0.478511 2 6 0 -2.045186 -0.978382 0.207750 3 6 0 -0.618099 1.090739 -0.197342 4 6 0 0.509605 0.590946 0.718612 5 6 0 1.301147 -0.523692 0.079086 6 6 0 2.557895 -0.388055 -0.367589 7 1 0 -2.414567 0.407219 -1.321315 8 1 0 -2.907985 -1.601429 -0.075641 9 1 0 -1.455124 -1.313703 1.071395 10 1 0 -0.165025 1.384885 -1.175050 11 1 0 -1.070966 2.012381 0.241611 12 1 0 1.193189 1.447855 0.930070 13 1 0 0.119856 0.265236 1.709656 14 1 0 0.803612 -1.501522 -0.031515 15 1 0 3.088896 -1.232869 -0.833213 16 1 0 3.095893 0.568032 -0.288036 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9541869 1.9950366 1.7745290 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 217.7934502751 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) = -231.682015653 A.U. after 12 cycles Convg = 0.4504D-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 -- -11.18252 -11.17845 -11.17674 -11.17652 -11.16622 Alpha occ. eigenvalues -- -11.16486 -1.09647 -1.03975 -0.96707 -0.87135 Alpha occ. eigenvalues -- -0.75614 -0.72550 -0.65681 -0.62228 -0.59839 Alpha occ. eigenvalues -- -0.58898 -0.54706 -0.52106 -0.49053 -0.47811 Alpha occ. eigenvalues -- -0.46280 -0.35815 -0.35307 Alpha virt. eigenvalues -- 0.18084 0.18846 0.26462 0.27771 0.30406 Alpha virt. eigenvalues -- 0.31461 0.33022 0.34969 0.35552 0.37240 Alpha virt. eigenvalues -- 0.37521 0.40480 0.42467 0.50492 0.51724 Alpha virt. eigenvalues -- 0.58958 0.61589 0.85338 0.92454 0.94145 Alpha virt. eigenvalues -- 0.97018 0.98706 1.00332 1.03389 1.05388 Alpha virt. eigenvalues -- 1.08038 1.09027 1.10723 1.11332 1.13365 Alpha virt. eigenvalues -- 1.17914 1.19849 1.27826 1.31001 1.31532 Alpha virt. eigenvalues -- 1.35193 1.36642 1.37956 1.38231 1.40658 Alpha virt. eigenvalues -- 1.42882 1.45606 1.59996 1.63644 1.65624 Alpha virt. eigenvalues -- 1.73863 1.75122 1.96616 2.06635 2.29383 Alpha virt. eigenvalues -- 2.54643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266272 0.537233 0.257779 -0.069758 0.002041 0.000170 2 C 0.537233 5.220236 -0.071743 -0.003503 -0.000804 0.000085 3 C 0.257779 -0.071743 5.454219 0.248628 -0.098909 0.000481 4 C -0.069758 -0.003503 0.248628 5.433401 0.266842 -0.080028 5 C 0.002041 -0.000804 -0.098909 0.266842 5.300936 0.534768 6 C 0.000170 0.000085 0.000481 -0.080028 0.534768 5.207709 7 H 0.400109 -0.043372 -0.038016 0.001986 -0.000074 -0.000001 8 H -0.049226 0.393633 0.002271 0.000026 0.000000 0.000000 9 H -0.049759 0.394973 -0.002043 -0.000073 -0.000233 0.000027 10 H -0.048198 0.001967 0.381429 -0.043858 -0.001177 0.001411 11 H -0.051795 -0.000192 0.381680 -0.038969 0.004044 -0.000019 12 H 0.003119 -0.000044 -0.041321 0.394500 -0.049807 0.000881 13 H -0.001446 0.000714 -0.042229 0.384156 -0.045794 0.001167 14 H 0.001660 0.001493 -0.000325 -0.035368 0.394070 -0.039249 15 H 0.000001 0.000000 -0.000071 0.002419 -0.049806 0.392806 16 H -0.000001 -0.000001 0.000066 -0.001239 -0.053268 0.395683 7 8 9 10 11 12 1 C 0.400109 -0.049226 -0.049759 -0.048198 -0.051795 0.003119 2 C -0.043372 0.393633 0.394973 0.001967 -0.000192 -0.000044 3 C -0.038016 0.002271 -0.002043 0.381429 0.381680 -0.041321 4 C 0.001986 0.000026 -0.000073 -0.043858 -0.038969 0.394500 5 C -0.000074 0.000000 -0.000233 -0.001177 0.004044 -0.049807 6 C -0.000001 0.000000 0.000027 0.001411 -0.000019 0.000881 7 H 0.462008 -0.002347 0.002004 -0.001734 0.000205 -0.000025 8 H -0.002347 0.469024 -0.020870 -0.000045 -0.000057 0.000000 9 H 0.002004 -0.020870 0.470902 0.000035 0.000057 0.000018 10 H -0.001734 -0.000045 0.000035 0.511913 -0.024067 -0.001290 11 H 0.000205 -0.000057 0.000057 -0.024067 0.512508 -0.002383 12 H -0.000025 0.000000 0.000018 -0.001290 -0.002383 0.499338 13 H -0.000007 -0.000017 0.001199 0.003016 -0.000956 -0.024262 14 H -0.000002 0.000028 0.000291 0.000041 -0.000006 0.001924 15 H 0.000000 0.000000 -0.000001 -0.000014 0.000001 0.000072 16 H 0.000000 0.000000 0.000000 0.000119 -0.000003 0.002346 13 14 15 16 1 C -0.001446 0.001660 0.000001 -0.000001 2 C 0.000714 0.001493 0.000000 -0.000001 3 C -0.042229 -0.000325 -0.000071 0.000066 4 C 0.384156 -0.035368 0.002419 -0.001239 5 C -0.045794 0.394070 -0.049806 -0.053268 6 C 0.001167 -0.039249 0.392806 0.395683 7 H -0.000007 -0.000002 0.000000 0.000000 8 H -0.000017 0.000028 0.000000 0.000000 9 H 0.001199 0.000291 -0.000001 0.000000 10 H 0.003016 0.000041 -0.000014 0.000119 11 H -0.000956 -0.000006 0.000001 -0.000003 12 H -0.024262 0.001924 0.000072 0.002346 13 H 0.510628 -0.001107 -0.000055 0.000044 14 H -0.001107 0.445564 -0.001645 0.001961 15 H -0.000055 -0.001645 0.470300 -0.020126 16 H 0.000044 0.001961 -0.020126 0.475169 Mulliken atomic charges: 1 1 C -0.198201 2 C -0.430674 3 C -0.431894 4 C -0.459162 5 C -0.202828 6 C -0.415891 7 H 0.219266 8 H 0.207580 9 H 0.203474 10 H 0.220452 11 H 0.219953 12 H 0.216935 13 H 0.214948 14 H 0.230673 15 H 0.206120 16 H 0.199251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021064 2 C -0.019620 3 C 0.008511 4 C -0.027279 5 C 0.027845 6 C -0.010520 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): = 746.4675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1786 Y= 0.3725 Z= -0.0327 Tot= 0.4144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3976 YY= -37.6133 ZZ= -40.1649 XY= 1.0107 XZ= 0.3607 YZ= -0.3726 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3390 YY= 1.4453 ZZ= -1.1063 XY= 1.0107 XZ= 0.3607 YZ= -0.3726 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5180 YYY= -0.3591 ZZZ= 1.0087 XYY= 0.0817 XXY= -1.1454 XXZ= -8.9111 XZZ= -3.0068 YZZ= 0.9980 YYZ= 0.4455 XYZ= 3.4329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -714.0051 YYYY= -201.7629 ZZZZ= -109.4605 XXXY= 15.6078 XXXZ= 1.9666 YYYX= 1.1045 YYYZ= 1.9617 ZZZX= 3.1182 ZZZY= -3.1963 XXYY= -142.3615 XXZZ= -143.6338 YYZZ= -52.4210 XXYZ= 5.3783 YYXZ= -4.0273 ZZXY= -0.9937 N-N= 2.177934502751D+02 E-N=-9.733427062202D+02 KE= 2.307494102842D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026168788 0.007778486 -0.017244884 2 6 -0.009453619 -0.007958484 -0.000946157 3 6 -0.015972175 -0.021598229 -0.000881198 4 6 0.003877473 0.002892219 0.023523239 5 6 -0.014360061 0.025555466 -0.005262810 6 6 0.011802643 -0.006469094 -0.004480468 7 1 0.002862452 0.012663231 0.015202072 8 1 -0.010164906 0.003187251 0.016827048 9 1 -0.005891681 -0.011607228 -0.013179010 10 1 0.018165276 -0.000886244 0.008911725 11 1 -0.004425555 0.015369171 -0.008386544 12 1 0.011362763 0.002548347 -0.016540581 13 1 -0.015650956 -0.003046245 -0.009579290 14 1 -0.011934697 -0.008406868 0.013922530 15 1 0.002248813 -0.016820544 0.010386023 16 1 0.011365444 0.006798765 -0.012271695 ------------------------------------------------------------------- Cartesian Forces: Max 0.026168788 RMS 0.012368765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030959104 RMS 0.009182763 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 --- 0.00285 0.00635 0.00643 0.01548 0.01548 Eigenvalues --- 0.02873 0.02873 0.02874 0.02874 0.03632 Eigenvalues --- 0.04049 0.05285 0.05381 0.09307 0.10078 Eigenvalues --- 0.12804 0.13287 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21885 0.22000 Eigenvalues --- 0.22001 0.22049 0.28841 0.31361 0.31422 Eigenvalues --- 0.31869 0.31893 0.31934 0.32219 0.33124 Eigenvalues --- 0.33386 0.33536 0.33558 0.33689 0.33859 Eigenvalues --- 0.57050 0.570601000.000001000.000001000.00000 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=-1.49435303D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03814400 RMS(Int)= 0.00046877 Iteration 2 RMS(Cart)= 0.00072652 RMS(Int)= 0.00003875 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53354 -0.03041 0.00000 -0.05194 -0.05194 2.48160 R2 2.85328 0.00145 0.00000 0.00440 0.00440 2.85768 R3 2.08834 -0.01985 0.00000 -0.05733 -0.05733 2.03101 R4 2.08121 -0.01986 0.00000 -0.05671 -0.05671 2.02450 R5 2.07569 -0.01850 0.00000 -0.05233 -0.05233 2.02335 R6 2.90335 0.00209 0.00000 0.00689 0.00689 2.91023 R7 2.11084 -0.02016 0.00000 -0.06041 -0.06041 2.05043 R8 2.11040 -0.01785 0.00000 -0.05345 -0.05345 2.05695 R9 2.85214 -0.00028 0.00000 -0.00084 -0.00084 2.85130 R10 2.10965 -0.02020 0.00000 -0.06042 -0.06042 2.04923 R11 2.10445 -0.01826 0.00000 -0.05416 -0.05416 2.05028 R12 2.53345 -0.03096 0.00000 -0.05287 -0.05287 2.48058 R13 2.08378 -0.02009 0.00000 -0.05760 -0.05760 2.02618 R14 2.08083 -0.01981 0.00000 -0.05652 -0.05652 2.02430 R15 2.07859 -0.01799 0.00000 -0.05114 -0.05114 2.02745 A1 2.20677 0.00283 0.00000 0.01200 0.01199 2.21876 A2 2.05359 0.00106 0.00000 0.00804 0.00803 2.06161 A3 2.02254 -0.00389 0.00000 -0.02024 -0.02025 2.00229 A4 2.10477 0.00131 0.00000 0.00751 0.00751 2.11228 A5 2.14031 0.00005 0.00000 0.00029 0.00029 2.14059 A6 2.03809 -0.00136 0.00000 -0.00780 -0.00780 2.03028 A7 2.04557 -0.00449 0.00000 -0.01705 -0.01700 2.02857 A8 1.88444 0.00265 0.00000 0.01837 0.01834 1.90278 A9 1.86531 0.00254 0.00000 0.01537 0.01531 1.88062 A10 1.88575 0.00058 0.00000 -0.00029 -0.00022 1.88553 A11 1.90899 0.00040 0.00000 -0.00318 -0.00312 1.90587 A12 1.86627 -0.00151 0.00000 -0.01328 -0.01342 1.85286 A13 1.95258 0.00342 0.00000 0.01270 0.01271 1.96528 A14 1.88880 -0.00018 0.00000 0.00211 0.00209 1.89089 A15 1.94852 -0.00414 0.00000 -0.03042 -0.03040 1.91812 A16 1.90287 -0.00162 0.00000 -0.00425 -0.00430 1.89857 A17 1.92264 0.00068 0.00000 0.00599 0.00604 1.92868 A18 1.84444 0.00174 0.00000 0.01428 0.01426 1.85869 A19 2.16287 0.00066 0.00000 0.00276 0.00273 2.16561 A20 2.04965 -0.00207 0.00000 -0.01141 -0.01144 2.03821 A21 2.07061 0.00141 0.00000 0.00851 0.00848 2.07909 A22 2.11218 0.00151 0.00000 0.00864 0.00864 2.12082 A23 2.12040 0.00068 0.00000 0.00389 0.00389 2.12429 A24 2.05060 -0.00219 0.00000 -0.01251 -0.01251 2.03808 D1 3.12879 -0.00070 0.00000 -0.01719 -0.01722 3.11157 D2 -0.00575 -0.00067 0.00000 -0.01634 -0.01638 -0.02213 D3 0.01429 -0.00038 0.00000 -0.00772 -0.00768 0.00661 D4 -3.12026 -0.00035 0.00000 -0.00687 -0.00684 -3.12710 D5 0.28211 0.00016 0.00000 0.00847 0.00844 0.29055 D6 2.41488 -0.00010 0.00000 0.01094 0.01082 2.42571 D7 -1.86595 0.00070 0.00000 0.01208 0.01215 -1.85380 D8 -2.88615 -0.00009 0.00000 -0.00048 -0.00046 -2.88660 D9 -0.75337 -0.00035 0.00000 0.00199 0.00192 -0.75145 D10 1.24898 0.00045 0.00000 0.00313 0.00325 1.25223 D11 1.17001 0.00063 0.00000 0.02088 0.02085 1.19086 D12 -3.01647 0.00061 0.00000 0.02478 0.02478 -2.99169 D13 -0.99376 0.00029 0.00000 0.02637 0.02638 -0.96738 D14 -0.96208 -0.00018 0.00000 0.00879 0.00876 -0.95333 D15 1.13461 -0.00021 0.00000 0.01268 0.01269 1.14730 D16 -3.12586 -0.00052 0.00000 0.01428 0.01429 -3.11157 D17 -2.98762 0.00108 0.00000 0.02642 0.02640 -2.96122 D18 -0.89093 0.00105 0.00000 0.03031 0.03033 -0.86059 D19 1.13179 0.00074 0.00000 0.03190 0.03194 1.16372 D20 1.89951 0.00123 0.00000 0.02145 0.02147 1.92099 D21 -1.23143 0.00167 0.00000 0.03613 0.03609 -1.19534 D22 -0.18894 0.00039 0.00000 0.01368 0.01372 -0.17521 D23 2.96330 0.00083 0.00000 0.02836 0.02834 2.99164 D24 -2.20546 -0.00116 0.00000 -0.00440 -0.00437 -2.20983 D25 0.94679 -0.00072 0.00000 0.01028 0.01024 0.95703 D26 -3.13433 0.00055 0.00000 0.01470 0.01474 -3.11959 D27 0.00261 0.00080 0.00000 0.02049 0.02053 0.02315 D28 -0.00351 0.00008 0.00000 -0.00026 -0.00031 -0.00381 D29 3.13344 0.00034 0.00000 0.00553 0.00549 3.13892 Item Value Threshold Converged? Maximum Force 0.030959 0.000450 NO RMS Force 0.009183 0.000300 NO Maximum Displacement 0.116325 0.001800 NO RMS Displacement 0.037983 0.001200 NO Predicted change in Energy=-7.845562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374954 -3.968435 -2.366068 2 6 0 0.752533 -3.309445 -2.503990 3 6 0 -1.346080 -3.883783 -1.209971 4 6 0 -1.194679 -2.664232 -0.281820 5 6 0 -1.567234 -1.369170 -0.960508 6 6 0 -2.637051 -0.666857 -0.668373 7 1 0 -0.645643 -4.674631 -3.129697 8 1 0 1.382764 -3.465733 -3.356109 9 1 0 1.098551 -2.599179 -1.781345 10 1 0 -2.359256 -3.886641 -1.598271 11 1 0 -1.243890 -4.794942 -0.623317 12 1 0 -1.841092 -2.806798 0.577110 13 1 0 -0.180566 -2.614857 0.100647 14 1 0 -0.917398 -1.029272 -1.742697 15 1 0 -2.872629 0.238154 -1.190826 16 1 0 -3.316768 -0.969654 0.104527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313209 0.000000 3 C 1.512221 2.531506 0.000000 4 C 2.591715 3.024231 1.540029 0.000000 5 C 3.186426 3.395338 2.536616 1.508841 0.000000 6 C 4.347375 4.673547 3.508354 2.493866 1.312668 7 H 1.074762 2.051862 2.191209 3.528958 4.059653 8 H 2.079053 1.071318 3.496750 4.091072 4.340157 9 H 2.094750 1.070711 2.820088 2.740750 3.048459 10 H 2.129239 3.291917 1.085040 2.140927 2.715088 11 H 2.115501 3.119188 1.088493 2.158464 3.457479 12 H 3.487299 4.058660 2.144433 1.084405 2.122744 13 H 2.820398 2.852588 2.164790 1.084963 2.144909 14 H 3.053116 2.927016 2.935267 2.210009 1.072211 15 H 5.031398 5.239433 4.395575 3.473565 2.083409 16 H 4.873479 5.370120 3.755484 2.743013 2.086812 6 7 8 9 10 6 C 0.000000 7 H 5.107452 0.000000 8 H 5.587177 2.372157 0.000000 9 H 4.350551 3.027832 1.819773 0.000000 10 H 3.362869 2.429540 4.155703 3.694253 0.000000 11 H 4.357064 2.579595 4.016747 3.413127 1.737696 12 H 2.600793 4.319527 5.128123 3.774508 2.483312 13 H 3.228067 3.859286 3.888078 2.275583 3.041455 14 H 2.059788 3.909764 3.718895 2.555416 3.203805 15 H 1.071214 5.731853 6.042814 4.916242 4.176541 16 H 1.072882 5.596603 6.347599 5.070198 3.510721 11 12 13 14 15 11 H 0.000000 12 H 2.397997 0.000000 13 H 2.531315 1.738161 0.000000 14 H 3.942065 3.065014 2.540653 0.000000 15 H 5.320424 3.668978 4.129743 2.394548 0.000000 16 H 4.411281 2.403342 3.541535 3.028658 1.825924 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 -1.758944 0.123486 -0.465008 2 6 0 -2.044266 -0.968406 0.206467 3 6 0 -0.626283 1.089271 -0.198271 4 6 0 0.508177 0.574449 0.707074 5 6 0 1.317974 -0.519885 0.056486 6 6 0 2.558143 -0.375427 -0.348742 7 1 0 -2.403539 0.400506 -1.279177 8 1 0 -2.891711 -1.570408 -0.052672 9 1 0 -1.459446 -1.304559 1.037977 10 1 0 -0.189775 1.392328 -1.144277 11 1 0 -1.053768 1.989145 0.240249 12 1 0 1.165532 1.405812 0.936540 13 1 0 0.100156 0.234145 1.653043 14 1 0 0.825289 -1.459902 -0.096043 15 1 0 3.088607 -1.175413 -0.824271 16 1 0 3.089846 0.547417 -0.219413 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1873146 1.9984109 1.7790719 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 219.8856042770 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) = -231.689204925 A.U. after 11 cycles Convg = 0.4120D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001496212 -0.001341615 -0.000335952 2 6 0.002122983 0.001354637 0.000565786 3 6 -0.002259253 -0.002553217 -0.001325938 4 6 0.001243352 0.001343945 0.004366642 5 6 0.002625242 -0.001832489 -0.001860387 6 6 -0.002272714 0.001119790 0.001394376 7 1 -0.001709992 -0.001153350 -0.000543592 8 1 0.001348248 0.000224993 -0.000931386 9 1 0.001061784 0.001491774 0.000592859 10 1 -0.000109763 0.000212554 -0.001096940 11 1 0.000319680 0.000429441 0.000656188 12 1 -0.000625061 -0.000553534 0.000062961 13 1 0.000801979 0.000235324 -0.000915994 14 1 0.001622705 -0.000931656 -0.001379620 15 1 -0.001125854 0.001542211 -0.000182737 16 1 -0.001547123 0.000411194 0.000933734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366642 RMS 0.001417257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006152411 RMS 0.001308268 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= 9.16D-01 RLast= 2.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00285 0.00635 0.00643 0.01561 0.01565 Eigenvalues --- 0.02872 0.02874 0.02874 0.02877 0.03694 Eigenvalues --- 0.04032 0.05331 0.05404 0.09338 0.09928 Eigenvalues --- 0.12846 0.13208 0.15747 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.21903 0.21987 Eigenvalues --- 0.22001 0.22056 0.28644 0.31224 0.31409 Eigenvalues --- 0.31869 0.31889 0.31973 0.32232 0.33185 Eigenvalues --- 0.33435 0.33546 0.33643 0.33798 0.35621 Eigenvalues --- 0.57051 0.617301000.000001000.000001000.00000 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=-5.39924815D-04. Quartic linear search produced a step of -0.05810. Iteration 1 RMS(Cart)= 0.06185543 RMS(Int)= 0.00136747 Iteration 2 RMS(Cart)= 0.00181640 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48160 0.00541 0.00302 0.00504 0.00806 2.48966 R2 2.85768 0.00132 -0.00026 0.00429 0.00404 2.86172 R3 2.03101 0.00157 0.00333 0.00002 0.00335 2.03436 R4 2.02450 0.00150 0.00329 -0.00019 0.00311 2.02761 R5 2.02335 0.00173 0.00304 0.00076 0.00380 2.02715 R6 2.91023 0.00259 -0.00040 0.00896 0.00856 2.91880 R7 2.05043 0.00049 0.00351 -0.00324 0.00027 2.05070 R8 2.05695 0.00002 0.00311 -0.00409 -0.00098 2.05597 R9 2.85130 0.00093 0.00005 0.00271 0.00276 2.85406 R10 2.04923 0.00050 0.00351 -0.00324 0.00027 2.04950 R11 2.05028 0.00044 0.00315 -0.00293 0.00021 2.05050 R12 2.48058 0.00615 0.00307 0.00619 0.00926 2.48985 R13 2.02618 0.00169 0.00335 0.00031 0.00365 2.02984 R14 2.02430 0.00164 0.00328 0.00021 0.00350 2.02780 R15 2.02745 0.00154 0.00297 0.00033 0.00330 2.03075 A1 2.21876 -0.00037 -0.00070 -0.00059 -0.00129 2.21748 A2 2.06161 0.00162 -0.00047 0.00994 0.00947 2.07109 A3 2.00229 -0.00125 0.00118 -0.00928 -0.00811 1.99418 A4 2.11228 0.00041 -0.00044 0.00303 0.00259 2.11487 A5 2.14059 0.00059 -0.00002 0.00352 0.00350 2.14409 A6 2.03028 -0.00100 0.00045 -0.00651 -0.00606 2.02422 A7 2.02857 -0.00104 0.00099 -0.00732 -0.00635 2.02222 A8 1.90278 -0.00018 -0.00107 0.00027 -0.00078 1.90199 A9 1.88062 0.00064 -0.00089 0.00222 0.00129 1.88191 A10 1.88553 0.00087 0.00001 0.00655 0.00656 1.89209 A11 1.90587 -0.00043 0.00018 -0.00609 -0.00593 1.89993 A12 1.85286 0.00024 0.00078 0.00547 0.00626 1.85912 A13 1.96528 -0.00168 -0.00074 -0.00863 -0.00941 1.95587 A14 1.89089 0.00040 -0.00012 0.00360 0.00351 1.89440 A15 1.91812 -0.00001 0.00177 -0.00801 -0.00630 1.91182 A16 1.89857 0.00067 0.00025 0.00552 0.00578 1.90436 A17 1.92868 0.00045 -0.00035 -0.00188 -0.00232 1.92636 A18 1.85869 0.00029 -0.00083 0.01081 0.00999 1.86868 A19 2.16561 -0.00003 -0.00016 0.00011 -0.00005 2.16556 A20 2.03821 -0.00151 0.00066 -0.00985 -0.00919 2.02903 A21 2.07909 0.00154 -0.00049 0.00970 0.00921 2.08831 A22 2.12082 0.00064 -0.00050 0.00447 0.00397 2.12478 A23 2.12429 0.00073 -0.00023 0.00461 0.00439 2.12867 A24 2.03808 -0.00137 0.00073 -0.00909 -0.00836 2.02972 D1 3.11157 0.00000 0.00100 -0.00151 -0.00050 3.11107 D2 -0.02213 -0.00022 0.00095 -0.00850 -0.00754 -0.02967 D3 0.00661 -0.00005 0.00045 -0.00378 -0.00334 0.00327 D4 -3.12710 -0.00027 0.00040 -0.01077 -0.01038 -3.13748 D5 0.29055 -0.00038 -0.00049 -0.00121 -0.00170 0.28886 D6 2.42571 -0.00011 -0.00063 0.00243 0.00181 2.42752 D7 -1.85380 0.00041 -0.00071 0.01016 0.00946 -1.84434 D8 -2.88660 -0.00028 0.00003 0.00134 0.00135 -2.88525 D9 -0.75145 -0.00002 -0.00011 0.00497 0.00486 -0.74659 D10 1.25223 0.00050 -0.00019 0.01271 0.01251 1.26474 D11 1.19086 -0.00003 -0.00121 0.06977 0.06857 1.25943 D12 -2.99169 0.00002 -0.00144 0.07369 0.07224 -2.91945 D13 -0.96738 0.00059 -0.00153 0.08428 0.08271 -0.88468 D14 -0.95333 0.00025 -0.00051 0.06936 0.06888 -0.88445 D15 1.14730 0.00030 -0.00074 0.07329 0.07255 1.21985 D16 -3.11157 0.00086 -0.00083 0.08387 0.08302 -3.02855 D17 -2.96122 -0.00027 -0.00153 0.06257 0.06108 -2.90014 D18 -0.86059 -0.00022 -0.00176 0.06650 0.06475 -0.79584 D19 1.16372 0.00035 -0.00186 0.07708 0.07522 1.23894 D20 1.92099 0.00059 -0.00125 0.05594 0.05468 1.97567 D21 -1.19534 0.00056 -0.00210 0.05785 0.05574 -1.13960 D22 -0.17521 0.00071 -0.00080 0.05315 0.05236 -0.12285 D23 2.99164 0.00067 -0.00165 0.05507 0.05343 3.04507 D24 -2.20983 -0.00030 0.00025 0.03790 0.03816 -2.17167 D25 0.95703 -0.00033 -0.00060 0.03981 0.03922 0.99625 D26 -3.11959 -0.00008 -0.00086 -0.00036 -0.00121 -3.12080 D27 0.02315 0.00002 -0.00119 0.00372 0.00252 0.02567 D28 -0.00381 -0.00008 0.00002 -0.00258 -0.00256 -0.00638 D29 3.13892 0.00002 -0.00032 0.00149 0.00117 3.14010 Item Value Threshold Converged? Maximum Force 0.006152 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.193556 0.001800 NO RMS Displacement 0.061549 0.001200 NO Predicted change in Energy=-2.869267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354079 -3.982044 -2.367343 2 6 0 0.793183 -3.343369 -2.475120 3 6 0 -1.355079 -3.875260 -1.236028 4 6 0 -1.194197 -2.651698 -0.307221 5 6 0 -1.611956 -1.367408 -0.983307 6 6 0 -2.656934 -0.649920 -0.623833 7 1 0 -0.627804 -4.685155 -3.135223 8 1 0 1.446460 -3.511980 -3.309417 9 1 0 1.133679 -2.632040 -1.747930 10 1 0 -2.357314 -3.860420 -1.651868 11 1 0 -1.281159 -4.781931 -0.639229 12 1 0 -1.807395 -2.804769 0.574140 13 1 0 -0.164707 -2.584090 0.028887 14 1 0 -1.016043 -1.055702 -1.820870 15 1 0 -2.930744 0.248218 -1.143299 16 1 0 -3.279302 -0.927907 0.206952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317471 0.000000 3 C 1.514357 2.536393 0.000000 4 C 2.592242 3.021237 1.544561 0.000000 5 C 3.214675 3.451757 2.533610 1.510304 0.000000 6 C 4.409764 4.752393 3.531633 2.499392 1.317569 7 H 1.076536 2.062845 2.189018 3.528929 4.075137 8 H 2.085762 1.072963 3.504217 4.089783 4.400441 9 H 2.102286 1.072722 2.828702 2.737705 3.118085 10 H 2.130645 3.297077 1.085181 2.149867 2.686567 11 H 2.117942 3.121355 1.087973 2.157703 3.447722 12 H 3.485746 4.043647 2.151104 1.084547 2.128344 13 H 2.780657 2.786416 2.164282 1.085076 2.144618 14 H 3.049640 2.989107 2.899465 2.206825 1.074144 15 H 5.102216 5.342367 4.415245 3.481973 2.091661 16 H 4.950927 5.441793 3.804171 2.753815 2.095214 6 7 8 9 10 6 C 0.000000 7 H 5.167937 0.000000 8 H 5.678168 2.389405 0.000000 9 H 4.422798 3.040178 1.819441 0.000000 10 H 3.384367 2.423166 4.163842 3.702051 0.000000 11 H 4.355056 2.581903 4.022759 3.417995 1.741474 12 H 2.607726 4.322807 5.115636 3.751234 2.524267 13 H 3.221530 3.826294 3.821140 2.201178 3.043269 14 H 2.071251 3.879585 3.783251 2.666733 3.113521 15 H 1.073065 5.797367 6.163690 5.018068 4.179518 16 H 1.074627 5.684848 6.432349 5.118597 3.592340 11 12 13 14 15 11 H 0.000000 12 H 2.378730 0.000000 13 H 2.554085 1.744828 0.000000 14 H 3.918080 3.069454 2.546045 0.000000 15 H 5.317670 3.678620 4.128796 2.413585 0.000000 16 H 4.422907 2.413287 3.532047 3.041503 1.824264 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 -1.777880 0.140448 -0.460444 2 6 0 -2.083156 -0.952503 0.208881 3 6 0 -0.622313 1.081762 -0.192357 4 6 0 0.502075 0.528322 0.710485 5 6 0 1.334687 -0.515308 0.004360 6 6 0 2.601779 -0.354085 -0.318866 7 1 0 -2.414209 0.441974 -1.274752 8 1 0 -2.944912 -1.538167 -0.047294 9 1 0 -1.498775 -1.312150 1.033432 10 1 0 -0.185050 1.382267 -1.138991 11 1 0 -1.026228 1.983978 0.262114 12 1 0 1.142259 1.351690 1.007923 13 1 0 0.070262 0.117089 1.617025 14 1 0 0.830727 -1.426436 -0.259560 15 1 0 3.153186 -1.114488 -0.837716 16 1 0 3.141589 0.542428 -0.074541 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4130436 1.9469359 1.7480563 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 219.2089052091 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) = -231.689463754 A.U. after 11 cycles Convg = 0.4493D-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 0.001354722 0.000772362 -0.000431776 2 6 -0.001438473 -0.000272002 0.000015226 3 6 -0.000400717 -0.000600569 0.000029879 4 6 0.000140883 0.000653799 0.001249367 5 6 -0.001585034 0.000571443 0.000369807 6 6 0.001713866 -0.000551476 -0.000175896 7 1 0.000131691 -0.000122641 -0.000119450 8 1 0.000164976 -0.000039852 -0.000221183 9 1 0.000146222 0.000013104 -0.000082364 10 1 0.000007368 0.000089768 -0.000211103 11 1 0.000067626 -0.000259680 0.000017984 12 1 -0.000112993 -0.000051190 -0.000092308 13 1 -0.000250581 0.000108870 0.000284889 14 1 0.000314448 -0.000446421 -0.000562192 15 1 -0.000143042 0.000241293 -0.000122687 16 1 -0.000110961 -0.000106807 0.000051810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713866 RMS 0.000553998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001452234 RMS 0.000398539 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.02D-01 RLast= 2.52D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00420 0.00492 0.00687 0.01570 0.01577 Eigenvalues --- 0.02863 0.02873 0.02877 0.02881 0.03834 Eigenvalues --- 0.03898 0.05282 0.05392 0.09220 0.09879 Eigenvalues --- 0.12779 0.12894 0.14813 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16163 0.21351 0.21999 Eigenvalues --- 0.22036 0.22251 0.27981 0.31032 0.31471 Eigenvalues --- 0.31884 0.31930 0.32020 0.32226 0.33188 Eigenvalues --- 0.33438 0.33546 0.33653 0.33814 0.35454 Eigenvalues --- 0.57058 0.658321000.000001000.000001000.00000 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=-2.34984357D-04. Quartic linear search produced a step of -0.07868. Iteration 1 RMS(Cart)= 0.04966168 RMS(Int)= 0.00062597 Iteration 2 RMS(Cart)= 0.00103970 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48966 -0.00110 -0.00063 0.00118 0.00055 2.49021 R2 2.86172 0.00084 -0.00032 0.00471 0.00440 2.86612 R3 2.03436 0.00013 -0.00026 0.00069 0.00043 2.03479 R4 2.02761 0.00028 -0.00024 0.00097 0.00073 2.02834 R5 2.02715 0.00000 -0.00030 0.00069 0.00039 2.02754 R6 2.91880 0.00093 -0.00067 0.00769 0.00702 2.92581 R7 2.05070 0.00008 -0.00002 -0.00117 -0.00119 2.04950 R8 2.05597 0.00023 0.00008 -0.00121 -0.00114 2.05483 R9 2.85406 -0.00010 -0.00022 0.00114 0.00093 2.85499 R10 2.04950 0.00000 -0.00002 -0.00140 -0.00142 2.04807 R11 2.05050 -0.00014 -0.00002 -0.00167 -0.00168 2.04881 R12 2.48985 -0.00145 -0.00073 0.00124 0.00051 2.49036 R13 2.02984 0.00048 -0.00029 0.00181 0.00152 2.03136 R14 2.02780 0.00030 -0.00028 0.00124 0.00096 2.02876 R15 2.03075 0.00013 -0.00026 0.00081 0.00055 2.03131 A1 2.21748 0.00046 0.00010 0.00157 0.00166 2.21913 A2 2.07109 -0.00037 -0.00075 0.00355 0.00279 2.07388 A3 1.99418 -0.00008 0.00064 -0.00487 -0.00424 1.98994 A4 2.11487 -0.00012 -0.00020 0.00089 0.00069 2.11555 A5 2.14409 0.00023 -0.00028 0.00317 0.00289 2.14699 A6 2.02422 -0.00011 0.00048 -0.00406 -0.00358 2.02064 A7 2.02222 -0.00024 0.00050 -0.00511 -0.00461 2.01761 A8 1.90199 -0.00032 0.00006 -0.00503 -0.00497 1.89702 A9 1.88191 0.00028 -0.00010 0.00464 0.00454 1.88645 A10 1.89209 0.00023 -0.00052 0.00307 0.00254 1.89463 A11 1.89993 0.00006 0.00047 -0.00091 -0.00043 1.89950 A12 1.85912 0.00001 -0.00049 0.00409 0.00360 1.86272 A13 1.95587 -0.00117 0.00074 -0.00988 -0.00918 1.94669 A14 1.89440 0.00041 -0.00028 0.00592 0.00567 1.90007 A15 1.91182 0.00036 0.00050 -0.00469 -0.00426 1.90756 A16 1.90436 0.00057 -0.00046 0.00816 0.00773 1.91209 A17 1.92636 0.00008 0.00018 -0.00432 -0.00420 1.92215 A18 1.86868 -0.00021 -0.00079 0.00579 0.00501 1.87370 A19 2.16556 0.00053 0.00000 0.00224 0.00225 2.16780 A20 2.02903 -0.00075 0.00072 -0.00902 -0.00830 2.02073 A21 2.08831 0.00022 -0.00072 0.00681 0.00608 2.09439 A22 2.12478 0.00011 -0.00031 0.00294 0.00263 2.12741 A23 2.12867 -0.00008 -0.00035 0.00194 0.00160 2.13027 A24 2.02972 -0.00002 0.00066 -0.00488 -0.00422 2.02550 D1 3.11107 0.00008 0.00004 0.00369 0.00374 3.11482 D2 -0.02967 0.00009 0.00059 0.00020 0.00081 -0.02887 D3 0.00327 -0.00007 0.00026 -0.00584 -0.00559 -0.00232 D4 -3.13748 -0.00006 0.00082 -0.00933 -0.00853 3.13718 D5 0.28886 -0.00015 0.00013 -0.02449 -0.02436 0.26449 D6 2.42752 -0.00027 -0.00014 -0.02809 -0.02821 2.39930 D7 -1.84434 -0.00028 -0.00074 -0.02341 -0.02415 -1.86849 D8 -2.88525 -0.00001 -0.00011 -0.01518 -0.01530 -2.90055 D9 -0.74659 -0.00014 -0.00038 -0.01878 -0.01915 -0.76575 D10 1.26474 -0.00014 -0.00098 -0.01410 -0.01509 1.24965 D11 1.25943 -0.00067 -0.00539 -0.04118 -0.04656 1.21287 D12 -2.91945 -0.00041 -0.00568 -0.03323 -0.03892 -2.95837 D13 -0.88468 -0.00024 -0.00651 -0.02556 -0.03208 -0.91676 D14 -0.88445 -0.00026 -0.00542 -0.03336 -0.03876 -0.92321 D15 1.21985 0.00000 -0.00571 -0.02541 -0.03112 1.18873 D16 -3.02855 0.00018 -0.00653 -0.01774 -0.02428 -3.05284 D17 -2.90014 -0.00043 -0.00481 -0.03937 -0.04416 -2.94430 D18 -0.79584 -0.00017 -0.00509 -0.03142 -0.03652 -0.83236 D19 1.23894 0.00001 -0.00592 -0.02375 -0.02968 1.20926 D20 1.97567 0.00042 -0.00430 0.06833 0.06401 2.03967 D21 -1.13960 0.00038 -0.00439 0.06702 0.06261 -1.07699 D22 -0.12285 0.00026 -0.00412 0.06173 0.05761 -0.06524 D23 3.04507 0.00022 -0.00420 0.06041 0.05621 3.10128 D24 -2.17167 0.00013 -0.00300 0.05233 0.04934 -2.12232 D25 0.99625 0.00009 -0.00309 0.05101 0.04795 1.04420 D26 -3.12080 0.00001 0.00010 -0.00060 -0.00051 -3.12131 D27 0.02567 -0.00009 -0.00020 -0.00177 -0.00197 0.02370 D28 -0.00638 0.00004 0.00020 0.00053 0.00074 -0.00564 D29 3.14010 -0.00006 -0.00009 -0.00064 -0.00072 3.13937 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.146268 0.001800 NO RMS Displacement 0.049940 0.001200 NO Predicted change in Energy=-1.232388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352600 -3.977858 -2.361448 2 6 0 0.767640 -3.294058 -2.479675 3 6 0 -1.356185 -3.902530 -1.226781 4 6 0 -1.216907 -2.677161 -0.290713 5 6 0 -1.604924 -1.396516 -0.992063 6 6 0 -2.617346 -0.632895 -0.633476 7 1 0 -0.607042 -4.693433 -3.124750 8 1 0 1.423385 -3.441134 -3.316602 9 1 0 1.084416 -2.562359 -1.761731 10 1 0 -2.356195 -3.904235 -1.646572 11 1 0 -1.264114 -4.809404 -0.633923 12 1 0 -1.852281 -2.823486 0.575023 13 1 0 -0.194903 -2.612695 0.065386 14 1 0 -1.009612 -1.133104 -1.847476 15 1 0 -2.871356 0.261344 -1.170484 16 1 0 -3.235370 -0.865949 0.214573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317762 0.000000 3 C 1.516683 2.539806 0.000000 4 C 2.593605 3.018368 1.548273 0.000000 5 C 3.179128 3.382708 2.529243 1.510794 0.000000 6 C 4.393603 4.684909 3.554301 2.501547 1.317840 7 H 1.076763 2.064975 2.188385 3.531155 4.051393 8 H 2.086747 1.073350 3.508027 4.087885 4.330658 9 H 2.104355 1.072928 2.835271 2.733708 3.030532 10 H 2.128582 3.290094 1.084549 2.154539 2.698415 11 H 2.122892 3.135458 1.087372 2.160204 3.448509 12 H 3.493491 4.051741 2.157995 1.083794 2.133819 13 H 2.788918 2.805010 2.163781 1.084184 2.141366 14 H 2.964534 2.868453 2.859213 2.202407 1.074948 15 H 5.072807 5.253300 4.431339 3.485113 2.093845 16 H 4.962885 5.401738 3.850930 2.758621 2.096622 6 7 8 9 10 6 C 0.000000 7 H 5.170662 0.000000 8 H 5.604720 2.393260 0.000000 9 H 4.324214 3.043079 1.817903 0.000000 10 H 3.434564 2.422267 4.157967 3.694820 0.000000 11 H 4.390270 2.578645 4.036283 3.440458 1.742822 12 H 2.616196 4.328469 5.124083 3.762019 2.521395 13 H 3.205659 3.830966 3.839663 2.231041 3.044677 14 H 2.075768 3.803871 3.661259 2.536745 3.087526 15 H 1.073574 5.787581 6.062918 4.896019 4.224228 16 H 1.074921 5.719162 6.387861 5.044217 3.669876 11 12 13 14 15 11 H 0.000000 12 H 2.398200 0.000000 13 H 2.541216 1.746729 0.000000 14 H 3.879776 3.071804 2.551859 0.000000 15 H 5.346364 3.688019 4.117144 2.422580 0.000000 16 H 4.489614 2.423800 3.509675 3.045884 1.822547 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 -1.776809 0.117587 -0.446360 2 6 0 -2.029171 -0.985802 0.228431 3 6 0 -0.643242 1.096996 -0.209483 4 6 0 0.507381 0.583624 0.690332 5 6 0 1.310185 -0.495587 0.002357 6 6 0 2.585808 -0.384992 -0.309499 7 1 0 -2.438199 0.398420 -1.248304 8 1 0 -2.877233 -1.600143 -0.007059 9 1 0 -1.413304 -1.330609 1.036510 10 1 0 -0.228211 1.386845 -1.168641 11 1 0 -1.061846 1.996703 0.235122 12 1 0 1.155994 1.415646 0.938627 13 1 0 0.094747 0.206778 1.619405 14 1 0 0.769502 -1.388404 -0.254650 15 1 0 3.116108 -1.169488 -0.815374 16 1 0 3.157525 0.493291 -0.070304 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2254291 1.9874257 1.7627582 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 219.4758364302 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) = -231.689522008 A.U. after 10 cycles Convg = 0.7202D-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 0.000607567 0.000607580 0.000547656 2 6 -0.001048200 -0.000707415 -0.000290513 3 6 0.001091503 0.001361671 0.000675774 4 6 0.000129517 -0.000141747 -0.002428170 5 6 -0.001989075 0.001036853 0.001197249 6 6 0.001437091 -0.000438795 -0.000456332 7 1 0.000725330 -0.000143164 -0.000045533 8 1 -0.000167129 -0.000177797 -0.000180230 9 1 -0.000058619 -0.000502410 0.000261191 10 1 -0.000645218 0.000148946 0.000060878 11 1 0.000104152 -0.000646904 -0.000190035 12 1 -0.000321622 -0.000050812 0.000037207 13 1 0.000510073 -0.000121686 0.000853311 14 1 -0.000887286 0.000236205 0.000217932 15 1 0.000340392 -0.000054242 -0.000190229 16 1 0.000171523 -0.000406283 -0.000070154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428170 RMS 0.000726230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213442 RMS 0.000592552 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= 4.73D-01 RLast= 1.86D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00253 0.00516 0.00777 0.01580 0.01638 Eigenvalues --- 0.02871 0.02876 0.02877 0.02940 0.03876 Eigenvalues --- 0.04772 0.05369 0.05588 0.09131 0.09844 Eigenvalues --- 0.12711 0.13540 0.15846 0.15999 0.16000 Eigenvalues --- 0.16001 0.16012 0.16490 0.21961 0.22000 Eigenvalues --- 0.22083 0.25245 0.28030 0.30978 0.31518 Eigenvalues --- 0.31894 0.31937 0.32092 0.32834 0.33222 Eigenvalues --- 0.33546 0.33655 0.33783 0.33855 0.35313 Eigenvalues --- 0.57059 0.694511000.000001000.000001000.00000 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=-8.61640391D-05. Quartic linear search produced a step of -0.33823. Iteration 1 RMS(Cart)= 0.03111662 RMS(Int)= 0.00032470 Iteration 2 RMS(Cart)= 0.00050373 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49021 -0.00178 -0.00019 -0.00135 -0.00154 2.48867 R2 2.86612 -0.00013 -0.00149 0.00283 0.00134 2.86746 R3 2.03479 -0.00004 -0.00014 0.00055 0.00041 2.03519 R4 2.02834 0.00006 -0.00025 0.00097 0.00072 2.02906 R5 2.02754 -0.00019 -0.00013 0.00022 0.00009 2.02763 R6 2.92581 -0.00052 -0.00237 0.00380 0.00142 2.92724 R7 2.04950 0.00057 0.00040 0.00066 0.00107 2.05057 R8 2.05483 0.00044 0.00038 0.00041 0.00079 2.05563 R9 2.85499 0.00023 -0.00031 0.00114 0.00082 2.85581 R10 2.04807 0.00023 0.00048 -0.00020 0.00028 2.04835 R11 2.04881 0.00075 0.00057 0.00063 0.00120 2.05001 R12 2.49036 -0.00221 -0.00017 -0.00187 -0.00204 2.48832 R13 2.03136 -0.00061 -0.00051 0.00024 -0.00028 2.03108 R14 2.02876 -0.00003 -0.00033 0.00095 0.00063 2.02939 R15 2.03131 -0.00007 -0.00019 0.00056 0.00038 2.03168 A1 2.21913 0.00057 -0.00056 0.00275 0.00218 2.22132 A2 2.07388 -0.00090 -0.00095 -0.00148 -0.00243 2.07145 A3 1.98994 0.00032 0.00144 -0.00134 0.00009 1.99003 A4 2.11555 -0.00021 -0.00023 -0.00040 -0.00064 2.11491 A5 2.14699 -0.00018 -0.00098 0.00134 0.00036 2.14735 A6 2.02064 0.00039 0.00121 -0.00093 0.00027 2.02092 A7 2.01761 0.00150 0.00156 0.00167 0.00324 2.02084 A8 1.89702 0.00008 0.00168 -0.00125 0.00043 1.89745 A9 1.88645 -0.00110 -0.00154 -0.00204 -0.00358 1.88287 A10 1.89463 -0.00087 -0.00086 -0.00058 -0.00144 1.89319 A11 1.89950 0.00017 0.00015 0.00085 0.00100 1.90050 A12 1.86272 0.00014 -0.00122 0.00138 0.00016 1.86288 A13 1.94669 0.00158 0.00310 -0.00117 0.00194 1.94863 A14 1.90007 -0.00054 -0.00192 -0.00046 -0.00239 1.89768 A15 1.90756 -0.00035 0.00144 -0.00061 0.00084 1.90840 A16 1.91209 -0.00089 -0.00261 -0.00086 -0.00348 1.90860 A17 1.92215 0.00005 0.00142 0.00206 0.00350 1.92566 A18 1.87370 0.00009 -0.00170 0.00111 -0.00059 1.87311 A19 2.16780 0.00015 -0.00076 0.00203 0.00127 2.16907 A20 2.02073 0.00060 0.00281 -0.00335 -0.00054 2.02019 A21 2.09439 -0.00074 -0.00206 0.00137 -0.00069 2.09370 A22 2.12741 -0.00024 -0.00089 0.00084 -0.00005 2.12736 A23 2.13027 -0.00030 -0.00054 -0.00010 -0.00064 2.12963 A24 2.02550 0.00054 0.00143 -0.00073 0.00070 2.02620 D1 3.11482 -0.00009 -0.00127 -0.00167 -0.00294 3.11188 D2 -0.02887 0.00026 -0.00027 0.00412 0.00384 -0.02502 D3 -0.00232 0.00017 0.00189 0.00237 0.00427 0.00194 D4 3.13718 0.00052 0.00288 0.00816 0.01105 -3.13496 D5 0.26449 0.00037 0.00824 -0.00341 0.00484 0.26933 D6 2.39930 0.00035 0.00954 -0.00397 0.00556 2.40487 D7 -1.86849 -0.00003 0.00817 -0.00409 0.00408 -1.86441 D8 -2.90055 0.00011 0.00518 -0.00729 -0.00211 -2.90267 D9 -0.76575 0.00009 0.00648 -0.00786 -0.00139 -0.76713 D10 1.24965 -0.00029 0.00510 -0.00798 -0.00287 1.24678 D11 1.21287 0.00088 0.01575 0.01334 0.02908 1.24195 D12 -2.95837 0.00041 0.01316 0.01121 0.02437 -2.93400 D13 -0.91676 0.00002 0.01085 0.01193 0.02279 -0.89397 D14 -0.92321 0.00040 0.01311 0.01427 0.02737 -0.89584 D15 1.18873 -0.00007 0.01053 0.01214 0.02266 1.21139 D16 -3.05284 -0.00046 0.00821 0.01286 0.02108 -3.03176 D17 -2.94430 0.00061 0.01493 0.01249 0.02743 -2.91687 D18 -0.83236 0.00015 0.01235 0.01036 0.02272 -0.80964 D19 1.20926 -0.00025 0.01004 0.01109 0.02113 1.23039 D20 2.03967 -0.00015 -0.02165 0.05647 0.03482 2.07450 D21 -1.07699 -0.00017 -0.02118 0.05414 0.03296 -1.04402 D22 -0.06524 0.00010 -0.01949 0.05838 0.03889 -0.02635 D23 3.10128 0.00008 -0.01901 0.05605 0.03703 3.13831 D24 -2.12232 0.00050 -0.01669 0.05632 0.03963 -2.08269 D25 1.04420 0.00048 -0.01622 0.05399 0.03777 1.08197 D26 -3.12131 -0.00008 0.00017 -0.00244 -0.00227 -3.12358 D27 0.02370 -0.00015 0.00067 -0.00520 -0.00453 0.01917 D28 -0.00564 -0.00004 -0.00025 -0.00008 -0.00033 -0.00597 D29 3.13937 -0.00011 0.00024 -0.00284 -0.00259 3.13678 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.115209 0.001800 NO RMS Displacement 0.030949 0.001200 NO Predicted change in Energy=-6.437197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339209 -3.984602 -2.363134 2 6 0 0.788858 -3.314002 -2.473180 3 6 0 -1.354542 -3.896782 -1.238914 4 6 0 -1.221043 -2.668325 -0.304808 5 6 0 -1.632948 -1.391559 -1.000521 6 6 0 -2.626204 -0.620840 -0.608994 7 1 0 -0.589198 -4.704209 -3.124416 8 1 0 1.451612 -3.473445 -3.302781 9 1 0 1.109136 -2.585913 -1.753050 10 1 0 -2.350833 -3.895095 -1.668884 11 1 0 -1.272144 -4.803025 -0.642905 12 1 0 -1.849480 -2.822413 0.564819 13 1 0 -0.197206 -2.593112 0.045816 14 1 0 -1.070578 -1.136890 -1.880341 15 1 0 -2.896475 0.271123 -1.142502 16 1 0 -3.213138 -0.846387 0.263084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316947 0.000000 3 C 1.517394 2.541103 0.000000 4 C 2.597484 3.026291 1.549026 0.000000 5 C 3.202241 3.424859 2.531894 1.511230 0.000000 6 C 4.429700 4.731908 3.570115 2.501840 1.316760 7 H 1.076977 2.062965 2.189249 3.534720 4.071118 8 H 2.085966 1.073733 3.509025 4.096235 4.375976 9 H 2.103862 1.072977 2.837679 2.744801 3.084122 10 H 2.129935 3.292752 1.085114 2.154552 2.688821 11 H 2.121172 3.132862 1.087792 2.161912 3.449082 12 H 3.493495 4.053631 2.157008 1.083941 2.131788 13 H 2.785579 2.799526 2.165528 1.084821 2.144739 14 H 2.979505 2.923829 2.847643 2.202326 1.074802 15 H 5.112802 5.310885 4.445029 3.485565 2.093124 16 H 5.000488 5.439874 3.874956 2.758696 2.095449 6 7 8 9 10 6 C 0.000000 7 H 5.210629 0.000000 8 H 5.658836 2.389874 0.000000 9 H 4.373002 3.041737 1.818424 0.000000 10 H 3.452526 2.424170 4.160047 3.700328 0.000000 11 H 4.396055 2.575670 4.032563 3.437805 1.743714 12 H 2.613056 4.328964 5.126341 3.765881 2.528128 13 H 3.196664 3.828938 3.834930 2.223174 3.045236 14 H 2.074272 3.808572 3.720788 2.620501 3.048189 15 H 1.073907 5.831419 6.131431 4.957857 4.234640 16 H 1.075119 5.765675 6.432473 5.076692 3.710888 11 12 13 14 15 11 H 0.000000 12 H 2.390551 0.000000 13 H 2.552164 1.746984 0.000000 14 H 3.874586 3.070258 2.567770 0.000000 15 H 5.351170 3.685256 4.111203 2.420910 0.000000 16 H 4.499250 2.419770 3.492005 3.044540 1.823397 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 -1.789288 0.123096 -0.441829 2 6 0 -2.055001 -0.977848 0.230233 3 6 0 -0.643840 1.089919 -0.205852 4 6 0 0.508604 0.564462 0.685916 5 6 0 1.325559 -0.490777 -0.023217 6 6 0 2.609479 -0.377763 -0.292724 7 1 0 -2.452893 0.415591 -1.238042 8 1 0 -2.912840 -1.579263 -0.004955 9 1 0 -1.445181 -1.330702 1.039487 10 1 0 -0.230352 1.380846 -1.165989 11 1 0 -1.054670 1.990984 0.244249 12 1 0 1.150047 1.396750 0.951952 13 1 0 0.097078 0.166448 1.607364 14 1 0 0.787573 -1.368590 -0.331789 15 1 0 3.149533 -1.145917 -0.813835 16 1 0 3.178626 0.487314 -0.003598 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3582096 1.9546571 1.7415993 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 219.1098220153 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) = -231.689588042 A.U. after 10 cycles Convg = 0.9842D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310594 0.000000946 0.000655539 2 6 0.000020445 -0.000142068 -0.000076400 3 6 0.001032128 0.001211203 0.000435087 4 6 -0.000173002 -0.000654868 -0.002075112 5 6 -0.000181240 -0.000121495 0.000592171 6 6 0.000107847 0.000190424 -0.000107706 7 1 0.000287072 0.000161027 -0.000044320 8 1 -0.000309825 -0.000056289 0.000050853 9 1 -0.000322908 -0.000087589 0.000023910 10 1 -0.000254508 -0.000072411 0.000160459 11 1 -0.000093619 -0.000250536 -0.000128547 12 1 -0.000099289 -0.000068080 0.000185175 13 1 0.000034298 0.000143714 0.000492151 14 1 -0.000330076 0.000218545 0.000005269 15 1 0.000352311 -0.000276050 -0.000029479 16 1 0.000240960 -0.000196474 -0.000139051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075112 RMS 0.000451664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001259476 RMS 0.000292388 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= 1.03D+00 RLast= 1.18D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00204 0.00513 0.00836 0.01578 0.01700 Eigenvalues --- 0.02868 0.02876 0.02878 0.03037 0.03851 Eigenvalues --- 0.04794 0.05366 0.05541 0.09217 0.09860 Eigenvalues --- 0.12881 0.13543 0.15997 0.16000 0.16001 Eigenvalues --- 0.16011 0.16100 0.16570 0.21932 0.22018 Eigenvalues --- 0.22797 0.24943 0.29856 0.31511 0.31888 Eigenvalues --- 0.31907 0.32050 0.32509 0.32961 0.33208 Eigenvalues --- 0.33547 0.33661 0.33767 0.34213 0.36838 Eigenvalues --- 0.57062 0.658311000.000001000.000001000.00000 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=-3.16574802D-05. Quartic linear search produced a step of 0.04661. Iteration 1 RMS(Cart)= 0.01373683 RMS(Int)= 0.00008018 Iteration 2 RMS(Cart)= 0.00012495 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48867 -0.00067 -0.00007 -0.00078 -0.00085 2.48781 R2 2.86746 -0.00087 0.00006 -0.00197 -0.00191 2.86555 R3 2.03519 -0.00014 0.00002 -0.00013 -0.00011 2.03508 R4 2.02906 -0.00022 0.00003 -0.00031 -0.00028 2.02878 R5 2.02763 -0.00014 0.00000 -0.00012 -0.00012 2.02752 R6 2.92724 -0.00126 0.00007 -0.00302 -0.00296 2.92428 R7 2.05057 0.00017 0.00005 0.00062 0.00067 2.05124 R8 2.05563 0.00013 0.00004 0.00033 0.00036 2.05599 R9 2.85581 -0.00036 0.00004 -0.00064 -0.00060 2.85521 R10 2.04835 0.00022 0.00001 0.00059 0.00060 2.04895 R11 2.05001 0.00020 0.00006 0.00074 0.00080 2.05081 R12 2.48832 -0.00078 -0.00010 -0.00095 -0.00104 2.48727 R13 2.03108 -0.00013 -0.00001 -0.00019 -0.00020 2.03088 R14 2.02939 -0.00030 0.00003 -0.00053 -0.00050 2.02889 R15 2.03168 -0.00020 0.00002 -0.00029 -0.00028 2.03140 A1 2.22132 -0.00028 0.00010 -0.00086 -0.00076 2.22056 A2 2.07145 -0.00016 -0.00011 -0.00069 -0.00081 2.07065 A3 1.99003 0.00044 0.00000 0.00162 0.00162 1.99166 A4 2.11491 -0.00009 -0.00003 -0.00040 -0.00043 2.11448 A5 2.14735 -0.00025 0.00002 -0.00109 -0.00107 2.14627 A6 2.02092 0.00034 0.00001 0.00150 0.00151 2.02243 A7 2.02084 -0.00021 0.00015 -0.00067 -0.00052 2.02032 A8 1.89745 0.00019 0.00002 0.00123 0.00125 1.89870 A9 1.88287 -0.00003 -0.00017 -0.00080 -0.00097 1.88190 A10 1.89319 -0.00004 -0.00007 -0.00008 -0.00015 1.89305 A11 1.90050 0.00023 0.00005 0.00128 0.00133 1.90183 A12 1.86288 -0.00014 0.00001 -0.00101 -0.00100 1.86188 A13 1.94863 0.00055 0.00009 0.00260 0.00268 1.95132 A14 1.89768 -0.00021 -0.00011 -0.00156 -0.00167 1.89601 A15 1.90840 0.00009 0.00004 0.00158 0.00161 1.91001 A16 1.90860 -0.00012 -0.00016 -0.00097 -0.00113 1.90747 A17 1.92566 -0.00025 0.00016 0.00003 0.00019 1.92585 A18 1.87311 -0.00007 -0.00003 -0.00188 -0.00191 1.87120 A19 2.16907 0.00010 0.00006 0.00073 0.00079 2.16986 A20 2.02019 0.00032 -0.00003 0.00091 0.00089 2.02107 A21 2.09370 -0.00042 -0.00003 -0.00158 -0.00162 2.09208 A22 2.12736 -0.00026 0.00000 -0.00113 -0.00113 2.12623 A23 2.12963 -0.00015 -0.00003 -0.00057 -0.00060 2.12903 A24 2.02620 0.00040 0.00003 0.00170 0.00173 2.02793 D1 3.11188 0.00010 -0.00014 0.00377 0.00364 3.11552 D2 -0.02502 -0.00003 0.00018 -0.00017 0.00001 -0.02501 D3 0.00194 0.00004 0.00020 0.00095 0.00115 0.00309 D4 -3.13496 -0.00010 0.00051 -0.00299 -0.00248 -3.13743 D5 0.26933 -0.00002 0.00023 -0.00886 -0.00863 0.26069 D6 2.40487 -0.00007 0.00026 -0.00847 -0.00821 2.39665 D7 -1.86441 -0.00015 0.00019 -0.00945 -0.00926 -1.87367 D8 -2.90267 0.00004 -0.00010 -0.00618 -0.00628 -2.90895 D9 -0.76713 -0.00001 -0.00006 -0.00579 -0.00586 -0.77299 D10 1.24678 -0.00010 -0.00013 -0.00677 -0.00690 1.23988 D11 1.24195 0.00000 0.00136 -0.00150 -0.00014 1.24181 D12 -2.93400 0.00005 0.00114 -0.00211 -0.00098 -2.93497 D13 -0.89397 -0.00011 0.00106 -0.00437 -0.00331 -0.89727 D14 -0.89584 -0.00007 0.00128 -0.00258 -0.00130 -0.89714 D15 1.21139 -0.00002 0.00106 -0.00319 -0.00213 1.20926 D16 -3.03176 -0.00018 0.00098 -0.00545 -0.00446 -3.03622 D17 -2.91687 -0.00001 0.00128 -0.00203 -0.00075 -2.91762 D18 -0.80964 0.00004 0.00106 -0.00264 -0.00158 -0.81122 D19 1.23039 -0.00012 0.00099 -0.00489 -0.00391 1.22648 D20 2.07450 -0.00002 0.00162 0.02314 0.02477 2.09926 D21 -1.04402 -0.00006 0.00154 0.02012 0.02165 -1.02237 D22 -0.02635 -0.00002 0.00181 0.02408 0.02590 -0.00045 D23 3.13831 -0.00006 0.00173 0.02106 0.02278 -3.12209 D24 -2.08269 0.00029 0.00185 0.02695 0.02879 -2.05390 D25 1.08197 0.00026 0.00176 0.02392 0.02568 1.10765 D26 -3.12358 -0.00008 -0.00011 -0.00389 -0.00399 -3.12757 D27 0.01917 -0.00005 -0.00021 -0.00310 -0.00331 0.01586 D28 -0.00597 -0.00003 -0.00002 -0.00071 -0.00073 -0.00670 D29 3.13678 0.00000 -0.00012 0.00008 -0.00005 3.13673 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.038023 0.001800 NO RMS Displacement 0.013733 0.001200 NO Predicted change in Energy=-1.593491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334581 -3.988562 -2.360331 2 6 0 0.786901 -3.307938 -2.470731 3 6 0 -1.353902 -3.901925 -1.241004 4 6 0 -1.227321 -2.672400 -0.309939 5 6 0 -1.639114 -1.396366 -1.006371 6 6 0 -2.617373 -0.613379 -0.603452 7 1 0 -0.574819 -4.714152 -3.118986 8 1 0 1.452529 -3.464746 -3.298340 9 1 0 1.096167 -2.571830 -1.754040 10 1 0 -2.349372 -3.904402 -1.673754 11 1 0 -1.270725 -4.807652 -0.643969 12 1 0 -1.859968 -2.827611 0.556827 13 1 0 -0.205791 -2.594111 0.047975 14 1 0 -1.088457 -1.150314 -1.895871 15 1 0 -2.884549 0.279115 -1.137101 16 1 0 -3.193017 -0.829201 0.278377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316494 0.000000 3 C 1.516382 2.539309 0.000000 4 C 2.594875 3.021593 1.547462 0.000000 5 C 3.202263 3.418188 2.532632 1.510911 0.000000 6 C 4.437299 4.726147 3.580135 2.501592 1.316208 7 H 1.076918 2.062026 2.189406 3.533448 4.074747 8 H 2.085187 1.073585 3.507109 4.091448 4.369162 9 H 2.102797 1.072915 2.834643 2.737543 3.069607 10 H 2.130224 3.290464 1.085468 2.153328 2.690745 11 H 2.119711 3.133692 1.087984 2.161658 3.450206 12 H 3.490619 4.050029 2.154634 1.084258 2.130922 13 H 2.785859 2.799798 2.165641 1.085244 2.144913 14 H 2.973163 2.915952 2.840893 2.202546 1.074697 15 H 5.119736 5.303308 4.453625 3.484544 2.091755 16 H 5.011486 5.435208 3.890051 2.758162 2.094485 6 7 8 9 10 6 C 0.000000 7 H 5.226498 0.000000 8 H 5.653036 2.388163 0.000000 9 H 4.353133 3.040529 1.819108 0.000000 10 H 3.471052 2.427639 4.157767 3.695123 0.000000 11 H 4.405341 2.572690 4.033013 3.439962 1.743502 12 H 2.612037 4.326921 5.122586 3.760886 2.524775 13 H 3.188006 3.828889 3.834821 2.223252 3.045677 14 H 2.072735 3.802732 3.712159 2.610250 3.037143 15 H 1.073644 5.847687 6.123536 4.935038 4.251614 16 H 1.074973 5.787044 6.428071 5.056142 3.738905 11 12 13 14 15 11 H 0.000000 12 H 2.389494 0.000000 13 H 2.551986 1.746354 0.000000 14 H 3.869961 3.069899 2.577243 0.000000 15 H 5.359367 3.683872 4.103118 2.417633 0.000000 16 H 4.513757 2.418305 3.477285 3.042965 1.824033 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 -1.793883 0.120554 -0.434878 2 6 0 -2.045690 -0.985262 0.233645 3 6 0 -0.650984 1.090607 -0.206416 4 6 0 0.507190 0.569040 0.677461 5 6 0 1.325014 -0.484079 -0.033142 6 6 0 2.612648 -0.379061 -0.284887 7 1 0 -2.467779 0.412286 -1.222602 8 1 0 -2.901425 -1.591097 0.002848 9 1 0 -1.423628 -1.338720 1.033178 10 1 0 -0.243703 1.383896 -1.168884 11 1 0 -1.063143 1.990387 0.245502 12 1 0 1.147471 1.404388 0.937939 13 1 0 0.104146 0.172324 1.603705 14 1 0 0.785769 -1.355582 -0.356672 15 1 0 3.152422 -1.147894 -0.804742 16 1 0 3.184101 0.479219 0.019027 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3676692 1.9568393 1.7400540 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 219.1815922132 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) = -231.689609314 A.U. after 10 cycles Convg = 0.5449D-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 -0.000558420 -0.000177650 0.000146255 2 6 0.000288929 0.000289902 -0.000172007 3 6 0.000676353 0.000650210 0.000237946 4 6 -0.000289214 -0.000579266 -0.000875002 5 6 0.000378802 -0.000283014 0.000165289 6 6 -0.000246299 0.000294801 0.000158469 7 1 0.000155906 0.000045147 0.000022301 8 1 -0.000093826 -0.000082210 0.000105140 9 1 -0.000104191 -0.000117686 -0.000021082 10 1 -0.000035622 -0.000091294 0.000076374 11 1 -0.000149952 -0.000046329 -0.000013353 12 1 0.000011808 0.000079044 0.000146204 13 1 -0.000100592 0.000094070 0.000178880 14 1 -0.000140566 0.000121483 -0.000037920 15 1 0.000124518 -0.000127275 -0.000032936 16 1 0.000082368 -0.000069932 -0.000084556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875002 RMS 0.000265844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000617744 RMS 0.000123437 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= 1.33D+00 RLast= 6.53D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00173 0.00507 0.00788 0.01579 0.01707 Eigenvalues --- 0.02858 0.02877 0.02939 0.03127 0.03846 Eigenvalues --- 0.04894 0.05221 0.05422 0.09137 0.09870 Eigenvalues --- 0.12886 0.13841 0.15277 0.15999 0.16000 Eigenvalues --- 0.16008 0.16049 0.16166 0.21972 0.22051 Eigenvalues --- 0.22543 0.24496 0.29006 0.31508 0.31780 Eigenvalues --- 0.31914 0.31949 0.32376 0.32821 0.33215 Eigenvalues --- 0.33554 0.33667 0.33791 0.34165 0.36230 Eigenvalues --- 0.57070 0.711291000.000001000.000001000.00000 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=-7.84217253D-06. Quartic linear search produced a step of 0.51158. Iteration 1 RMS(Cart)= 0.01048028 RMS(Int)= 0.00004357 Iteration 2 RMS(Cart)= 0.00006115 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00013 -0.00044 0.00075 0.00032 2.48813 R2 2.86555 -0.00027 -0.00098 -0.00020 -0.00118 2.86437 R3 2.03508 -0.00008 -0.00006 -0.00013 -0.00019 2.03489 R4 2.02878 -0.00013 -0.00014 -0.00024 -0.00038 2.02840 R5 2.02752 -0.00012 -0.00006 -0.00033 -0.00039 2.02713 R6 2.92428 -0.00062 -0.00151 -0.00147 -0.00299 2.92129 R7 2.05124 0.00000 0.00034 -0.00007 0.00027 2.05151 R8 2.05599 0.00002 0.00019 -0.00002 0.00017 2.05616 R9 2.85521 -0.00019 -0.00031 -0.00035 -0.00066 2.85455 R10 2.04895 0.00010 0.00031 0.00025 0.00056 2.04951 R11 2.05081 -0.00003 0.00041 -0.00021 0.00020 2.05101 R12 2.48727 0.00010 -0.00053 0.00072 0.00019 2.48746 R13 2.03088 -0.00001 -0.00010 0.00006 -0.00004 2.03084 R14 2.02889 -0.00012 -0.00025 -0.00014 -0.00039 2.02850 R15 2.03140 -0.00010 -0.00014 -0.00015 -0.00030 2.03111 A1 2.22056 -0.00003 -0.00039 0.00034 -0.00005 2.22050 A2 2.07065 -0.00012 -0.00041 -0.00071 -0.00113 2.06952 A3 1.99166 0.00015 0.00083 0.00029 0.00112 1.99278 A4 2.11448 -0.00004 -0.00022 -0.00016 -0.00039 2.11410 A5 2.14627 -0.00008 -0.00055 -0.00012 -0.00067 2.14560 A6 2.02243 0.00012 0.00077 0.00028 0.00105 2.02347 A7 2.02032 0.00017 -0.00027 0.00204 0.00177 2.02209 A8 1.89870 -0.00006 0.00064 -0.00068 -0.00004 1.89865 A9 1.88190 0.00001 -0.00050 0.00077 0.00027 1.88217 A10 1.89305 -0.00002 -0.00007 -0.00013 -0.00020 1.89284 A11 1.90183 -0.00005 0.00068 -0.00065 0.00003 1.90186 A12 1.86188 -0.00006 -0.00051 -0.00164 -0.00216 1.85972 A13 1.95132 0.00028 0.00137 0.00159 0.00296 1.95427 A14 1.89601 0.00001 -0.00085 0.00122 0.00037 1.89639 A15 1.91001 0.00003 0.00082 0.00033 0.00115 1.91116 A16 1.90747 -0.00011 -0.00058 -0.00071 -0.00129 1.90618 A17 1.92585 -0.00017 0.00010 -0.00108 -0.00099 1.92485 A18 1.87120 -0.00006 -0.00098 -0.00144 -0.00242 1.86879 A19 2.16986 -0.00003 0.00040 -0.00024 0.00016 2.17002 A20 2.02107 0.00020 0.00045 0.00093 0.00138 2.02246 A21 2.09208 -0.00017 -0.00083 -0.00070 -0.00153 2.09055 A22 2.12623 -0.00012 -0.00058 -0.00053 -0.00111 2.12511 A23 2.12903 -0.00003 -0.00031 0.00007 -0.00024 2.12879 A24 2.02793 0.00015 0.00089 0.00047 0.00135 2.02928 D1 3.11552 -0.00007 0.00186 -0.00551 -0.00365 3.11187 D2 -0.02501 0.00001 0.00001 0.00039 0.00039 -0.02462 D3 0.00309 -0.00005 0.00059 -0.00186 -0.00127 0.00182 D4 -3.13743 0.00003 -0.00127 0.00404 0.00277 -3.13466 D5 0.26069 -0.00002 -0.00442 -0.00255 -0.00697 0.25372 D6 2.39665 0.00002 -0.00420 -0.00181 -0.00601 2.39064 D7 -1.87367 -0.00008 -0.00474 -0.00369 -0.00843 -1.88210 D8 -2.90895 -0.00004 -0.00321 -0.00608 -0.00929 -2.91824 D9 -0.77299 0.00000 -0.00300 -0.00534 -0.00833 -0.78132 D10 1.23988 -0.00009 -0.00353 -0.00722 -0.01075 1.22913 D11 1.24181 -0.00007 -0.00007 -0.00336 -0.00343 1.23838 D12 -2.93497 -0.00002 -0.00050 -0.00243 -0.00293 -2.93790 D13 -0.89727 -0.00007 -0.00169 -0.00328 -0.00497 -0.90224 D14 -0.89714 -0.00009 -0.00067 -0.00380 -0.00446 -0.90160 D15 1.20926 -0.00004 -0.00109 -0.00287 -0.00396 1.20530 D16 -3.03622 -0.00009 -0.00228 -0.00372 -0.00600 -3.04223 D17 -2.91762 0.00002 -0.00038 -0.00143 -0.00181 -2.91943 D18 -0.81122 0.00008 -0.00081 -0.00050 -0.00131 -0.81253 D19 1.22648 0.00002 -0.00200 -0.00135 -0.00335 1.22313 D20 2.09926 0.00002 0.01267 0.00617 0.01884 2.11810 D21 -1.02237 0.00002 0.01108 0.00684 0.01792 -1.00445 D22 -0.00045 -0.00010 0.01325 0.00409 0.01735 0.01689 D23 -3.12209 -0.00009 0.01165 0.00477 0.01643 -3.10566 D24 -2.05390 0.00014 0.01473 0.00691 0.02164 -2.03226 D25 1.10765 0.00014 0.01314 0.00759 0.02072 1.12837 D26 -3.12757 0.00000 -0.00204 0.00087 -0.00117 -3.12873 D27 0.01586 -0.00003 -0.00169 -0.00096 -0.00265 0.01321 D28 -0.00670 0.00000 -0.00037 0.00019 -0.00018 -0.00688 D29 3.13673 -0.00002 -0.00002 -0.00164 -0.00166 3.13507 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.024850 0.001800 NO RMS Displacement 0.010479 0.001200 NO Predicted change in Energy=-6.639535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331271 -3.990999 -2.359371 2 6 0 0.785075 -3.302090 -2.472402 3 6 0 -1.352600 -3.905284 -1.242649 4 6 0 -1.233564 -2.675908 -0.313017 5 6 0 -1.642802 -1.399261 -1.009078 6 6 0 -2.610606 -0.607175 -0.598443 7 1 0 -0.562353 -4.724567 -3.113040 8 1 0 1.454515 -3.461502 -3.296167 9 1 0 1.086822 -2.559465 -1.759547 10 1 0 -2.347342 -3.912298 -1.677381 11 1 0 -1.269284 -4.810377 -0.644514 12 1 0 -1.870437 -2.831351 0.550975 13 1 0 -0.214780 -2.595310 0.052452 14 1 0 -1.100063 -1.158712 -1.904902 15 1 0 -2.874834 0.285759 -1.132409 16 1 0 -3.179867 -0.816934 0.288784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316662 0.000000 3 C 1.515760 2.538855 0.000000 4 C 2.594448 3.021581 1.545881 0.000000 5 C 3.203203 3.414185 2.533559 1.510564 0.000000 6 C 4.443704 4.722811 3.588190 2.501473 1.316308 7 H 1.076818 2.061412 2.189537 3.533787 4.080647 8 H 2.084942 1.073383 3.506247 4.091712 4.367721 9 H 2.102395 1.072710 2.833582 2.736823 3.059432 10 H 2.129753 3.288837 1.085612 2.151894 2.694135 11 H 2.119431 3.136319 1.088072 2.160353 3.450816 12 H 3.490549 4.051438 2.153735 1.084552 2.129898 13 H 2.788979 2.806089 2.165167 1.085350 2.143974 14 H 2.969753 2.910304 2.836548 2.203134 1.074677 15 H 5.125018 5.297469 4.460290 3.483768 2.091030 16 H 5.020151 5.433315 3.901550 2.757905 2.094306 6 7 8 9 10 6 C 0.000000 7 H 5.241322 0.000000 8 H 5.652443 2.386760 0.000000 9 H 4.339421 3.039636 1.819360 0.000000 10 H 3.486726 2.430448 4.156657 3.691936 0.000000 11 H 4.412276 2.569190 4.033585 3.444000 1.742288 12 H 2.610742 4.326702 5.123758 3.762687 2.522192 13 H 3.180618 3.830780 3.840583 2.231320 3.045422 14 H 2.071900 3.803162 3.710031 2.601097 3.031453 15 H 1.073436 5.862920 6.121036 4.917654 4.266020 16 H 1.074816 5.804599 6.428305 5.043482 3.760343 11 12 13 14 15 11 H 0.000000 12 H 2.388958 0.000000 13 H 2.550345 1.745119 0.000000 14 H 3.866765 3.069614 2.584332 0.000000 15 H 5.365299 3.682251 4.096381 2.415172 0.000000 16 H 4.524263 2.416863 3.465576 3.042146 1.824491 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 -1.797733 0.118629 -0.429496 2 6 0 -2.039569 -0.991819 0.235350 3 6 0 -0.656342 1.090770 -0.206571 4 6 0 0.507520 0.574467 0.670131 5 6 0 1.324799 -0.479557 -0.039015 6 6 0 2.615221 -0.381192 -0.279437 7 1 0 -2.481867 0.412586 -1.207369 8 1 0 -2.897229 -1.597114 0.011321 9 1 0 -1.408650 -1.346771 1.026966 10 1 0 -0.255161 1.386006 -1.171166 11 1 0 -1.068238 1.990276 0.246343 12 1 0 1.148234 1.411785 0.924371 13 1 0 0.112716 0.181043 1.601438 14 1 0 0.784512 -1.347004 -0.371513 15 1 0 3.153697 -1.151573 -0.797919 16 1 0 3.188607 0.472982 0.031762 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704379 1.9576436 1.7375834 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 219.1928607281 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) = -231.689615002 A.U. after 10 cycles Convg = 0.3978D-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 0.000062483 -0.000105318 0.000098512 2 6 0.000064218 -0.000086154 0.000104518 3 6 -0.000028873 0.000131636 -0.000040655 4 6 -0.000048497 -0.000111570 0.000065648 5 6 0.000060249 -0.000026157 -0.000104023 6 6 -0.000078064 -0.000036573 0.000006502 7 1 -0.000072056 0.000023337 0.000002820 8 1 -0.000036248 0.000064620 -0.000054321 9 1 -0.000033356 0.000072243 -0.000007855 10 1 -0.000023895 -0.000027012 -0.000025579 11 1 0.000013324 0.000003151 -0.000019973 12 1 0.000031829 0.000006673 -0.000022913 13 1 0.000059845 -0.000000181 -0.000035449 14 1 0.000023242 0.000027978 0.000006222 15 1 0.000003589 0.000040188 0.000016152 16 1 0.000002210 0.000023140 0.000010395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131636 RMS 0.000054418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119055 RMS 0.000041299 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= 8.57D-01 RLast= 5.28D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00165 0.00523 0.00772 0.01576 0.01724 Eigenvalues --- 0.02856 0.02877 0.02951 0.03288 0.03909 Eigenvalues --- 0.04871 0.05242 0.05420 0.09085 0.09892 Eigenvalues --- 0.12959 0.13755 0.15292 0.15998 0.16000 Eigenvalues --- 0.16020 0.16054 0.16302 0.21975 0.22054 Eigenvalues --- 0.22281 0.24799 0.28800 0.31579 0.31852 Eigenvalues --- 0.31928 0.31993 0.32474 0.32852 0.33224 Eigenvalues --- 0.33559 0.33670 0.33769 0.34321 0.36273 Eigenvalues --- 0.57096 0.695801000.000001000.000001000.00000 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=-1.10136437D-06. Quartic linear search produced a step of -0.12675. Iteration 1 RMS(Cart)= 0.00126051 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 0.00002 -0.00004 0.00003 -0.00001 2.48812 R2 2.86437 -0.00011 0.00015 -0.00038 -0.00023 2.86414 R3 2.03489 0.00000 0.00002 -0.00005 -0.00002 2.03487 R4 2.02840 0.00001 0.00005 -0.00003 0.00002 2.02842 R5 2.02713 0.00004 0.00005 0.00000 0.00005 2.02717 R6 2.92129 -0.00009 0.00038 -0.00064 -0.00026 2.92103 R7 2.05151 0.00003 -0.00003 0.00012 0.00009 2.05160 R8 2.05616 -0.00001 -0.00002 0.00002 0.00000 2.05616 R9 2.85455 0.00005 0.00008 0.00006 0.00014 2.85470 R10 2.04951 -0.00004 -0.00007 -0.00003 -0.00010 2.04941 R11 2.05101 0.00004 -0.00003 0.00014 0.00011 2.05112 R12 2.48746 0.00008 -0.00002 0.00008 0.00006 2.48752 R13 2.03084 0.00001 0.00000 0.00000 0.00000 2.03085 R14 2.02850 0.00002 0.00005 0.00002 0.00007 2.02857 R15 2.03111 0.00000 0.00004 -0.00004 0.00000 2.03110 A1 2.22050 -0.00008 0.00001 -0.00016 -0.00016 2.22035 A2 2.06952 0.00010 0.00014 0.00016 0.00030 2.06982 A3 1.99278 -0.00002 -0.00014 0.00006 -0.00009 1.99269 A4 2.11410 0.00001 0.00005 -0.00002 0.00003 2.11413 A5 2.14560 -0.00002 0.00009 -0.00016 -0.00007 2.14553 A6 2.02347 0.00001 -0.00013 0.00019 0.00005 2.02353 A7 2.02209 -0.00012 -0.00022 0.00007 -0.00016 2.02194 A8 1.89865 0.00003 0.00001 0.00013 0.00014 1.89879 A9 1.88217 0.00002 -0.00003 -0.00025 -0.00028 1.88189 A10 1.89284 0.00007 0.00003 0.00039 0.00042 1.89326 A11 1.90186 0.00003 0.00000 -0.00005 -0.00005 1.90180 A12 1.85972 -0.00002 0.00027 -0.00034 -0.00007 1.85966 A13 1.95427 -0.00001 -0.00037 0.00044 0.00007 1.95434 A14 1.89639 0.00001 -0.00005 0.00026 0.00021 1.89660 A15 1.91116 -0.00002 -0.00015 -0.00009 -0.00024 1.91092 A16 1.90618 0.00001 0.00016 -0.00012 0.00004 1.90622 A17 1.92485 0.00000 0.00013 -0.00026 -0.00013 1.92472 A18 1.86879 0.00001 0.00031 -0.00025 0.00006 1.86885 A19 2.17002 -0.00004 -0.00002 -0.00017 -0.00019 2.16983 A20 2.02246 0.00003 -0.00018 0.00045 0.00027 2.02273 A21 2.09055 0.00001 0.00019 -0.00026 -0.00007 2.09048 A22 2.12511 0.00001 0.00014 -0.00011 0.00003 2.12515 A23 2.12879 0.00001 0.00003 -0.00001 0.00002 2.12881 A24 2.02928 -0.00002 -0.00017 0.00012 -0.00005 2.02923 D1 3.11187 0.00011 0.00046 0.00281 0.00327 3.11514 D2 -0.02462 -0.00003 -0.00005 0.00001 -0.00004 -0.02466 D3 0.00182 0.00005 0.00016 0.00069 0.00085 0.00267 D4 -3.13466 -0.00009 -0.00035 -0.00211 -0.00246 -3.13713 D5 0.25372 -0.00006 0.00088 -0.00329 -0.00240 0.25132 D6 2.39064 -0.00003 0.00076 -0.00262 -0.00185 2.38878 D7 -1.88210 -0.00003 0.00107 -0.00308 -0.00201 -1.88411 D8 -2.91824 0.00000 0.00118 -0.00124 -0.00006 -2.91830 D9 -0.78132 0.00003 0.00106 -0.00057 0.00049 -0.78084 D10 1.22913 0.00003 0.00136 -0.00103 0.00033 1.22946 D11 1.23838 0.00000 0.00043 0.00044 0.00087 1.23926 D12 -2.93790 0.00002 0.00037 0.00074 0.00111 -2.93679 D13 -0.90224 0.00003 0.00063 0.00053 0.00117 -0.90108 D14 -0.90160 0.00000 0.00057 -0.00009 0.00047 -0.90112 D15 1.20530 0.00001 0.00050 0.00021 0.00071 1.20601 D16 -3.04223 0.00002 0.00076 0.00000 0.00077 -3.04146 D17 -2.91943 -0.00003 0.00023 0.00012 0.00035 -2.91908 D18 -0.81253 -0.00002 0.00017 0.00042 0.00059 -0.81194 D19 1.22313 -0.00001 0.00042 0.00022 0.00064 1.22377 D20 2.11810 0.00001 -0.00239 0.00064 -0.00175 2.11635 D21 -1.00445 0.00000 -0.00227 -0.00019 -0.00247 -1.00692 D22 0.01689 0.00000 -0.00220 0.00012 -0.00208 0.01481 D23 -3.10566 -0.00002 -0.00208 -0.00072 -0.00280 -3.10846 D24 -2.03226 -0.00002 -0.00274 0.00064 -0.00210 -2.03436 D25 1.12837 -0.00003 -0.00263 -0.00019 -0.00282 1.12555 D26 -3.12873 -0.00004 0.00015 -0.00118 -0.00104 -3.12977 D27 0.01321 0.00001 0.00034 -0.00030 0.00003 0.01324 D28 -0.00688 -0.00002 0.00002 -0.00031 -0.00029 -0.00717 D29 3.13507 0.00003 0.00021 0.00057 0.00078 3.13585 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004151 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-6.729657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331056 -3.991970 -2.358522 2 6 0 0.784672 -3.302146 -2.471982 3 6 0 -1.352905 -3.905352 -1.242514 4 6 0 -1.233190 -2.676094 -0.313047 5 6 0 -1.641990 -1.399187 -1.009052 6 6 0 -2.610672 -0.607775 -0.599086 7 1 0 -0.562361 -4.725411 -3.112228 8 1 0 1.453316 -3.460073 -3.296695 9 1 0 1.085201 -2.558083 -1.760077 10 1 0 -2.347502 -3.912069 -1.677701 11 1 0 -1.270238 -4.810419 -0.644252 12 1 0 -1.869709 -2.831112 0.551217 13 1 0 -0.214119 -2.595960 0.051898 14 1 0 -1.097867 -1.157415 -1.903708 15 1 0 -2.874080 0.285895 -1.132298 16 1 0 -3.180894 -0.818305 0.287339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316654 0.000000 3 C 1.515636 2.538639 0.000000 4 C 2.594098 3.020714 1.545742 0.000000 5 C 3.203458 3.413226 2.533563 1.510640 0.000000 6 C 4.443539 4.721836 3.587477 2.501443 1.316339 7 H 1.076805 2.061576 2.189357 3.533430 4.080774 8 H 2.084962 1.073395 3.506110 4.090733 4.365945 9 H 2.102368 1.072733 2.833261 2.735464 3.056902 10 H 2.129779 3.288375 1.085659 2.152117 2.694331 11 H 2.119114 3.136581 1.088071 2.160188 3.450766 12 H 3.490218 4.050598 2.153729 1.084499 2.129954 13 H 2.787946 2.804685 2.164912 1.085408 2.143990 14 H 2.971457 2.909770 2.837848 2.203384 1.074678 15 H 5.125498 5.296722 4.460120 3.483830 2.091109 16 H 5.019393 5.432222 3.900237 2.757787 2.094344 6 7 8 9 10 6 C 0.000000 7 H 5.240838 0.000000 8 H 5.650548 2.387061 0.000000 9 H 4.337174 3.039750 1.819420 0.000000 10 H 3.485832 2.430251 4.155919 3.691005 0.000000 11 H 4.411464 2.568894 4.034431 3.444731 1.742282 12 H 2.610641 4.326471 5.122939 3.761398 2.522861 13 H 3.181214 3.829820 3.839285 2.230005 3.045485 14 H 2.071889 3.804981 3.708258 2.597746 3.033280 15 H 1.073474 5.863220 6.119089 4.915102 4.265871 16 H 1.074814 5.803382 6.426518 5.041657 3.758630 11 12 13 14 15 11 H 0.000000 12 H 2.388758 0.000000 13 H 2.550263 1.745162 0.000000 14 H 3.867865 3.069798 2.583566 0.000000 15 H 5.364971 3.682217 4.096682 2.415192 0.000000 16 H 4.522769 2.416656 3.466589 3.042151 1.824490 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 -1.798019 0.119202 -0.428953 2 6 0 -2.038853 -0.992024 0.234941 3 6 0 -0.656230 1.090798 -0.206530 4 6 0 0.507130 0.574197 0.670415 5 6 0 1.324623 -0.479858 -0.038602 6 6 0 2.614816 -0.380542 -0.280031 7 1 0 -2.481962 0.413207 -1.206959 8 1 0 -2.895284 -1.598578 0.009571 9 1 0 -1.406610 -1.347926 1.025105 10 1 0 -0.255126 1.385856 -1.171264 11 1 0 -1.067892 1.990466 0.246271 12 1 0 1.147843 1.411230 0.925368 13 1 0 0.111640 0.180404 1.601343 14 1 0 0.785053 -1.348367 -0.369492 15 1 0 3.153828 -1.151269 -0.797520 16 1 0 3.187702 0.474338 0.030139 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696923 1.9583130 1.7380058 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 219.2050376233 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) = -231.689615587 A.U. after 8 cycles Convg = 0.7573D-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 -0.000024282 0.000039436 -0.000024345 2 6 -0.000021613 0.000061974 -0.000040547 3 6 -0.000000973 -0.000028882 0.000026975 4 6 -0.000004409 -0.000035498 0.000021779 5 6 0.000048074 0.000008780 -0.000017822 6 6 -0.000012232 0.000014894 0.000017862 7 1 -0.000005206 -0.000026532 0.000022709 8 1 0.000021399 -0.000020506 0.000021510 9 1 0.000017581 -0.000011519 0.000013617 10 1 0.000015743 0.000001189 -0.000017355 11 1 -0.000020108 -0.000003283 0.000009239 12 1 0.000002909 0.000002134 -0.000008634 13 1 0.000006726 0.000004523 -0.000021982 14 1 0.000003306 -0.000006336 -0.000002834 15 1 -0.000015239 -0.000006092 0.000002063 16 1 -0.000011675 0.000005717 -0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061974 RMS 0.000020823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043046 RMS 0.000013899 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= 8.69D-01 RLast= 8.54D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00178 0.00465 0.00749 0.01581 0.01815 Eigenvalues --- 0.02858 0.02877 0.02966 0.03740 0.04768 Eigenvalues --- 0.04857 0.05239 0.05465 0.09081 0.09841 Eigenvalues --- 0.12958 0.13700 0.15499 0.15971 0.16000 Eigenvalues --- 0.16002 0.16063 0.16128 0.21791 0.22087 Eigenvalues --- 0.22183 0.24762 0.28077 0.31430 0.31780 Eigenvalues --- 0.31939 0.32000 0.32357 0.32796 0.33223 Eigenvalues --- 0.33559 0.33675 0.33772 0.34193 0.36137 Eigenvalues --- 0.57059 0.684131000.000001000.000001000.00000 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=-1.76881217D-07. Quartic linear search produced a step of -0.11566. Iteration 1 RMS(Cart)= 0.00066528 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48812 0.00003 0.00000 0.00002 0.00002 2.48813 R2 2.86414 -0.00001 0.00003 -0.00010 -0.00007 2.86407 R3 2.03487 0.00000 0.00000 0.00000 0.00001 2.03487 R4 2.02842 0.00000 0.00000 0.00001 0.00000 2.02843 R5 2.02717 0.00001 -0.00001 0.00003 0.00003 2.02720 R6 2.92103 -0.00002 0.00003 -0.00012 -0.00009 2.92094 R7 2.05160 -0.00001 -0.00001 0.00001 0.00000 2.05160 R8 2.05616 0.00001 0.00000 0.00003 0.00003 2.05618 R9 2.85470 0.00001 -0.00002 0.00006 0.00005 2.85474 R10 2.04941 -0.00001 0.00001 -0.00004 -0.00003 2.04937 R11 2.05112 0.00000 -0.00001 0.00004 0.00002 2.05115 R12 2.48752 0.00004 -0.00001 0.00005 0.00005 2.48757 R13 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.02857 0.00000 -0.00001 0.00001 0.00000 2.02857 R15 2.03110 0.00000 0.00000 0.00001 0.00001 2.03111 A1 2.22035 0.00000 0.00002 -0.00006 -0.00004 2.22031 A2 2.06982 0.00002 -0.00003 0.00018 0.00014 2.06996 A3 1.99269 -0.00002 0.00001 -0.00012 -0.00011 1.99258 A4 2.11413 0.00001 0.00000 0.00003 0.00003 2.11415 A5 2.14553 0.00000 0.00001 -0.00002 -0.00001 2.14552 A6 2.02353 -0.00001 -0.00001 -0.00001 -0.00002 2.02351 A7 2.02194 -0.00003 0.00002 -0.00022 -0.00020 2.02174 A8 1.89879 -0.00001 -0.00002 -0.00009 -0.00010 1.89868 A9 1.88189 0.00003 0.00003 0.00010 0.00013 1.88202 A10 1.89326 0.00003 -0.00005 0.00020 0.00015 1.89341 A11 1.90180 0.00000 0.00001 0.00002 0.00003 1.90183 A12 1.85966 -0.00001 0.00001 0.00000 0.00001 1.85967 A13 1.95434 0.00000 -0.00001 0.00001 0.00000 1.95434 A14 1.89660 0.00000 -0.00002 0.00004 0.00001 1.89661 A15 1.91092 0.00000 0.00003 -0.00010 -0.00007 1.91085 A16 1.90622 0.00000 0.00000 0.00003 0.00003 1.90624 A17 1.92472 -0.00001 0.00002 -0.00010 -0.00008 1.92464 A18 1.86885 0.00001 -0.00001 0.00012 0.00012 1.86896 A19 2.16983 -0.00001 0.00002 -0.00011 -0.00008 2.16975 A20 2.02273 0.00000 -0.00003 0.00008 0.00005 2.02277 A21 2.09048 0.00001 0.00001 0.00003 0.00003 2.09051 A22 2.12515 0.00001 0.00000 0.00004 0.00004 2.12519 A23 2.12881 0.00001 0.00000 0.00003 0.00003 2.12884 A24 2.02923 -0.00002 0.00001 -0.00007 -0.00007 2.02916 D1 3.11514 -0.00004 -0.00038 -0.00039 -0.00077 3.11437 D2 -0.02466 0.00001 0.00000 0.00013 0.00014 -0.02452 D3 0.00267 -0.00002 -0.00010 -0.00022 -0.00032 0.00235 D4 -3.13713 0.00003 0.00029 0.00030 0.00059 -3.13654 D5 0.25132 0.00000 0.00028 -0.00106 -0.00078 0.25054 D6 2.38878 0.00000 0.00021 -0.00102 -0.00081 2.38798 D7 -1.88411 0.00000 0.00023 -0.00101 -0.00078 -1.88489 D8 -2.91830 -0.00002 0.00001 -0.00122 -0.00121 -2.91951 D9 -0.78084 -0.00001 -0.00006 -0.00118 -0.00124 -0.78208 D10 1.22946 -0.00001 -0.00004 -0.00118 -0.00121 1.22824 D11 1.23926 -0.00001 -0.00010 0.00044 0.00034 1.23959 D12 -2.93679 -0.00001 -0.00013 0.00051 0.00038 -2.93641 D13 -0.90108 0.00000 -0.00013 0.00063 0.00049 -0.90059 D14 -0.90112 0.00001 -0.00005 0.00055 0.00050 -0.90062 D15 1.20601 0.00001 -0.00008 0.00062 0.00054 1.20655 D16 -3.04146 0.00001 -0.00009 0.00074 0.00065 -3.04081 D17 -2.91908 0.00000 -0.00004 0.00043 0.00039 -2.91868 D18 -0.81194 0.00000 -0.00007 0.00050 0.00044 -0.81151 D19 1.22377 0.00001 -0.00007 0.00062 0.00055 1.22432 D20 2.11635 -0.00001 0.00020 -0.00156 -0.00136 2.11500 D21 -1.00692 0.00000 0.00029 -0.00131 -0.00102 -1.00794 D22 0.01481 -0.00001 0.00024 -0.00163 -0.00139 0.01342 D23 -3.10846 0.00000 0.00032 -0.00138 -0.00106 -3.10952 D24 -2.03436 -0.00001 0.00024 -0.00175 -0.00151 -2.03586 D25 1.12555 0.00000 0.00033 -0.00150 -0.00117 1.12438 D26 -3.12977 0.00001 0.00012 0.00026 0.00038 -3.12939 D27 0.01324 0.00000 0.00000 0.00012 0.00012 0.01336 D28 -0.00717 0.00001 0.00003 0.00000 0.00003 -0.00713 D29 3.13585 -0.00001 -0.00009 -0.00014 -0.00023 3.13562 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-9.861600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331285 -3.991941 -2.358487 2 6 0 0.784297 -3.301895 -2.472131 3 6 0 -1.353137 -3.905159 -1.242545 4 6 0 -1.232783 -2.676057 -0.313036 5 6 0 -1.641450 -1.398953 -1.008812 6 6 0 -2.610781 -0.608114 -0.599198 7 1 0 -0.562320 -4.726011 -3.111667 8 1 0 1.453367 -3.460404 -3.296389 9 1 0 1.084685 -2.557612 -1.760374 10 1 0 -2.347668 -3.911410 -1.677891 11 1 0 -1.270937 -4.810333 -0.644355 12 1 0 -1.869021 -2.830976 0.551429 13 1 0 -0.213505 -2.596214 0.051433 14 1 0 -1.096911 -1.156712 -1.903090 15 1 0 -2.874376 0.285553 -1.132324 16 1 0 -3.181566 -0.819236 0.286729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316664 0.000000 3 C 1.515599 2.538589 0.000000 4 C 2.593862 3.020261 1.545692 0.000000 5 C 3.203396 3.412732 2.533540 1.510665 0.000000 6 C 4.443139 4.721323 3.586930 2.501430 1.316363 7 H 1.076808 2.061672 2.189248 3.533294 4.081156 8 H 2.084988 1.073397 3.506073 4.090354 4.365831 9 H 2.102382 1.072747 2.833197 2.734862 3.056002 10 H 2.129670 3.288089 1.085660 2.152184 2.694226 11 H 2.119189 3.136900 1.088084 2.160177 3.450743 12 H 3.489998 4.050158 2.153683 1.084482 2.129984 13 H 2.787408 2.803921 2.164827 1.085421 2.143965 14 H 2.971884 2.909392 2.838298 2.203439 1.074680 15 H 5.125206 5.296296 4.459640 3.483848 2.091153 16 H 5.018697 5.431663 3.899327 2.757763 2.094386 6 7 8 9 10 6 C 0.000000 7 H 5.240780 0.000000 8 H 5.650460 2.387232 0.000000 9 H 4.336513 3.039830 1.819423 0.000000 10 H 3.484906 2.430382 4.155816 3.690612 0.000000 11 H 4.410880 2.568439 4.034529 3.445171 1.742300 12 H 2.610606 4.326303 5.122514 3.760790 2.523155 13 H 3.181634 3.829218 3.838385 2.229223 3.045481 14 H 2.071931 3.806093 3.708396 2.596584 3.033723 15 H 1.073475 5.863376 6.119210 4.914489 4.264923 16 H 1.074818 5.802795 6.426282 5.041178 3.757214 11 12 13 14 15 11 H 0.000000 12 H 2.388610 0.000000 13 H 2.550413 1.745235 0.000000 14 H 3.868288 3.069851 2.583164 0.000000 15 H 5.364437 3.682189 4.097084 2.415283 0.000000 16 H 4.521755 2.416596 3.467333 3.042200 1.824455 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 -1.797890 0.119432 -0.428995 2 6 0 -2.038546 -0.992098 0.234473 3 6 0 -0.656007 1.090833 -0.206458 4 6 0 0.506910 0.573873 0.670777 5 6 0 1.324532 -0.480147 -0.038196 6 6 0 2.614563 -0.380214 -0.280364 7 1 0 -2.482222 0.414160 -1.206389 8 1 0 -2.895444 -1.598180 0.009592 9 1 0 -1.406111 -1.348314 1.024360 10 1 0 -0.254720 1.385630 -1.171197 11 1 0 -1.067479 1.990691 0.246171 12 1 0 1.147619 1.410739 0.926212 13 1 0 0.110922 0.179786 1.601383 14 1 0 0.785184 -1.348962 -0.368651 15 1 0 3.153703 -1.150705 -0.798070 16 1 0 3.187179 0.475082 0.029174 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3693328 1.9586661 1.7383105 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 219.2116943509 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) = -231.689615700 A.U. after 8 cycles Convg = 0.3736D-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 0.000008082 -0.000003784 -0.000007531 2 6 0.000006612 0.000008136 -0.000012611 3 6 -0.000007553 -0.000010176 0.000002788 4 6 0.000004385 -0.000002270 0.000027384 5 6 -0.000000806 0.000002858 -0.000005094 6 6 -0.000004555 -0.000000717 -0.000000798 7 1 0.000004527 -0.000007586 0.000003741 8 1 0.000001134 0.000002318 0.000003060 9 1 0.000004860 -0.000005896 -0.000009472 10 1 0.000004571 0.000008032 0.000000985 11 1 -0.000007459 0.000003184 -0.000006431 12 1 0.000000678 0.000009698 0.000002072 13 1 -0.000012892 -0.000004195 -0.000005708 14 1 0.000002458 -0.000002359 0.000004006 15 1 -0.000003551 -0.000001311 0.000002939 16 1 -0.000000492 0.000004069 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027384 RMS 0.000006827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039922 RMS 0.000010040 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= 1.14D+00 RLast= 4.42D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00178 0.00280 0.00722 0.01578 0.01816 Eigenvalues --- 0.02859 0.02877 0.02970 0.03808 0.04840 Eigenvalues --- 0.04931 0.05246 0.05419 0.09086 0.09879 Eigenvalues --- 0.12883 0.13955 0.15224 0.15969 0.15999 Eigenvalues --- 0.16005 0.16037 0.16155 0.21761 0.22044 Eigenvalues --- 0.22496 0.25543 0.29780 0.31488 0.31937 Eigenvalues --- 0.31967 0.32032 0.32702 0.33220 0.33548 Eigenvalues --- 0.33593 0.33676 0.33771 0.36125 0.40872 Eigenvalues --- 0.57231 0.679451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60582694D-08. Quartic linear search produced a step of 0.16271. Iteration 1 RMS(Cart)= 0.00066212 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 0.00001 0.00000 0.00003 0.00003 2.48817 R2 2.86407 0.00003 -0.00001 0.00006 0.00005 2.86412 R3 2.03487 0.00000 0.00000 0.00000 0.00001 2.03488 R4 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R5 2.02720 -0.00001 0.00000 -0.00002 -0.00002 2.02718 R6 2.92094 0.00002 -0.00002 0.00000 -0.00002 2.92092 R7 2.05160 0.00000 0.00000 -0.00001 -0.00001 2.05160 R8 2.05618 -0.00001 0.00000 -0.00002 -0.00002 2.05617 R9 2.85474 0.00000 0.00001 0.00002 0.00003 2.85477 R10 2.04937 0.00000 -0.00001 -0.00001 -0.00001 2.04936 R11 2.05115 -0.00001 0.00000 -0.00003 -0.00003 2.05112 R12 2.48757 0.00001 0.00001 0.00003 0.00004 2.48760 R13 2.03085 0.00000 0.00000 -0.00001 -0.00001 2.03084 R14 2.02857 0.00000 0.00000 -0.00001 -0.00001 2.02856 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.22031 0.00003 -0.00001 0.00014 0.00013 2.22044 A2 2.06996 -0.00002 0.00002 -0.00003 -0.00001 2.06995 A3 1.99258 -0.00002 -0.00002 -0.00011 -0.00012 1.99246 A4 2.11415 0.00000 0.00000 0.00000 0.00001 2.11416 A5 2.14552 0.00001 0.00000 0.00004 0.00004 2.14556 A6 2.02351 -0.00001 0.00000 -0.00004 -0.00004 2.02347 A7 2.02174 0.00004 -0.00003 0.00014 0.00011 2.02184 A8 1.89868 -0.00001 -0.00002 -0.00006 -0.00007 1.89861 A9 1.88202 -0.00001 0.00002 -0.00001 0.00001 1.88203 A10 1.89341 -0.00001 0.00002 -0.00002 0.00000 1.89342 A11 1.90183 -0.00001 0.00000 -0.00001 -0.00001 1.90182 A12 1.85967 0.00000 0.00000 -0.00005 -0.00005 1.85961 A13 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A14 1.89661 0.00001 0.00000 0.00008 0.00008 1.89669 A15 1.91085 0.00000 -0.00001 -0.00002 -0.00003 1.91082 A16 1.90624 -0.00001 0.00000 -0.00008 -0.00007 1.90617 A17 1.92464 0.00001 -0.00001 0.00001 0.00000 1.92464 A18 1.86896 0.00000 0.00002 0.00001 0.00003 1.86899 A19 2.16975 0.00000 -0.00001 -0.00004 -0.00005 2.16970 A20 2.02277 0.00000 0.00001 0.00001 0.00002 2.02279 A21 2.09051 0.00001 0.00001 0.00003 0.00003 2.09055 A22 2.12519 0.00000 0.00001 0.00002 0.00003 2.12521 A23 2.12884 0.00000 0.00000 0.00002 0.00002 2.12887 A24 2.02916 -0.00001 -0.00001 -0.00004 -0.00005 2.02910 D1 3.11437 0.00000 -0.00012 0.00011 -0.00001 3.11436 D2 -0.02452 0.00000 0.00002 0.00001 0.00004 -0.02448 D3 0.00235 0.00000 -0.00005 0.00001 -0.00004 0.00231 D4 -3.13654 0.00000 0.00010 -0.00009 0.00001 -3.13653 D5 0.25054 0.00000 -0.00013 -0.00133 -0.00146 0.24908 D6 2.38798 0.00000 -0.00013 -0.00131 -0.00144 2.38654 D7 -1.88489 -0.00001 -0.00013 -0.00140 -0.00153 -1.88642 D8 -2.91951 0.00000 -0.00020 -0.00123 -0.00143 -2.92094 D9 -0.78208 0.00000 -0.00020 -0.00120 -0.00141 -0.78348 D10 1.22824 -0.00001 -0.00020 -0.00130 -0.00150 1.22675 D11 1.23959 0.00000 0.00005 0.00050 0.00056 1.24015 D12 -2.93641 0.00000 0.00006 0.00046 0.00052 -2.93590 D13 -0.90059 0.00000 0.00008 0.00050 0.00058 -0.90001 D14 -0.90062 0.00000 0.00008 0.00049 0.00057 -0.90005 D15 1.20655 0.00000 0.00009 0.00045 0.00054 1.20709 D16 -3.04081 0.00000 0.00011 0.00049 0.00060 -3.04021 D17 -2.91868 0.00001 0.00006 0.00057 0.00064 -2.91805 D18 -0.81151 0.00000 0.00007 0.00053 0.00060 -0.81091 D19 1.22432 0.00000 0.00009 0.00057 0.00066 1.22498 D20 2.11500 0.00000 -0.00022 -0.00035 -0.00057 2.11443 D21 -1.00794 0.00000 -0.00017 -0.00032 -0.00049 -1.00843 D22 0.01342 0.00000 -0.00023 -0.00039 -0.00062 0.01280 D23 -3.10952 0.00000 -0.00017 -0.00037 -0.00054 -3.11006 D24 -2.03586 0.00000 -0.00024 -0.00037 -0.00061 -2.03648 D25 1.12438 0.00000 -0.00019 -0.00034 -0.00053 1.12385 D26 -3.12939 0.00000 0.00006 0.00003 0.00009 -3.12930 D27 0.01336 0.00000 0.00002 0.00010 0.00012 0.01348 D28 -0.00713 0.00000 0.00001 -0.00001 0.00000 -0.00713 D29 3.13562 0.00000 -0.00004 0.00007 0.00004 3.13565 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-3.527221D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331067 -3.992271 -2.358296 2 6 0 0.784219 -3.301798 -2.472459 3 6 0 -1.353265 -3.904994 -1.242672 4 6 0 -1.232698 -2.676057 -0.312989 5 6 0 -1.641236 -1.398780 -1.008558 6 6 0 -2.610870 -0.608221 -0.599060 7 1 0 -0.561641 -4.727188 -3.110795 8 1 0 1.453501 -3.460820 -3.296439 9 1 0 1.084187 -2.556680 -1.761413 10 1 0 -2.347619 -3.910726 -1.678422 11 1 0 -1.271804 -4.810260 -0.644534 12 1 0 -1.868914 -2.830927 0.551494 13 1 0 -0.213390 -2.596425 0.051395 14 1 0 -1.096410 -1.156223 -1.902571 15 1 0 -2.874464 0.285546 -1.132011 16 1 0 -3.181919 -0.819651 0.286621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316681 0.000000 3 C 1.515626 2.538712 0.000000 4 C 2.593962 3.020400 1.545682 0.000000 5 C 3.203831 3.412817 2.533544 1.510681 0.000000 6 C 4.443446 4.721399 3.586715 2.501428 1.316382 7 H 1.076811 2.061686 2.189191 3.533436 4.082061 8 H 2.085003 1.073392 3.506164 4.090537 4.366212 9 H 2.102412 1.072738 2.833411 2.734985 3.055398 10 H 2.129639 3.287811 1.085657 2.152176 2.693987 11 H 2.119215 3.137515 1.088076 2.160156 3.450679 12 H 3.490067 4.050324 2.153728 1.084475 2.129940 13 H 2.787265 2.804036 2.164781 1.085406 2.143968 14 H 2.972643 2.909473 2.838519 2.203462 1.074677 15 H 5.125657 5.296395 4.459476 3.483861 2.091183 16 H 5.018811 5.431743 3.898981 2.757760 2.094417 6 7 8 9 10 6 C 0.000000 7 H 5.241568 0.000000 8 H 5.650866 2.387247 0.000000 9 H 4.336013 3.039849 1.819386 0.000000 10 H 3.484374 2.430642 4.155588 3.690206 0.000000 11 H 4.410476 2.567815 4.034957 3.446264 1.742259 12 H 2.610498 4.326330 5.122675 3.761058 2.523420 13 H 3.181817 3.828953 3.838450 2.229700 3.045421 14 H 2.071964 3.807568 3.708919 2.595421 3.033654 15 H 1.073470 5.864489 6.119746 4.913788 4.264367 16 H 1.074817 5.803200 6.426602 5.040970 3.756620 11 12 13 14 15 11 H 0.000000 12 H 2.388469 0.000000 13 H 2.550613 1.745236 0.000000 14 H 3.868515 3.069826 2.583000 0.000000 15 H 5.364084 3.682082 4.097258 2.415354 0.000000 16 H 4.521123 2.416479 3.467625 3.042235 1.824420 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 -1.798175 0.119772 -0.428656 2 6 0 -2.038582 -0.992265 0.234087 3 6 0 -0.655848 1.090769 -0.206451 4 6 0 0.506933 0.573737 0.670903 5 6 0 1.324623 -0.480285 -0.038023 6 6 0 2.614585 -0.380048 -0.280539 7 1 0 -2.483097 0.415349 -1.205210 8 1 0 -2.895864 -1.597891 0.009465 9 1 0 -1.405601 -1.349357 1.023129 10 1 0 -0.254522 1.385053 -1.171327 11 1 0 -1.066920 1.990977 0.245828 12 1 0 1.147704 1.410506 0.926472 13 1 0 0.110782 0.179609 1.601406 14 1 0 0.785394 -1.349283 -0.368183 15 1 0 3.153822 -1.150462 -0.798249 16 1 0 3.187080 0.475424 0.028732 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3697178 1.9585650 1.7381635 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 219.2086437669 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) = -231.689615746 A.U. after 8 cycles Convg = 0.3975D-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 0.000015659 0.000004353 0.000006558 2 6 -0.000016536 -0.000006965 -0.000002035 3 6 -0.000003368 -0.000009157 -0.000009065 4 6 0.000007768 0.000018551 0.000011885 5 6 -0.000021908 0.000006527 0.000008590 6 6 0.000015551 -0.000008053 -0.000008145 7 1 0.000006052 -0.000004456 0.000000275 8 1 -0.000001340 0.000001292 -0.000003546 9 1 0.000002201 -0.000003087 0.000000430 10 1 -0.000003188 0.000007369 -0.000000079 11 1 0.000002944 -0.000001579 -0.000006832 12 1 -0.000001395 -0.000001381 0.000002389 13 1 -0.000002460 -0.000003425 0.000001425 14 1 -0.000001198 0.000001249 -0.000000012 15 1 -0.000000026 0.000001531 -0.000002311 16 1 0.000001244 -0.000002768 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021908 RMS 0.000007338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021037 RMS 0.000005336 Search for a local minimum. Step number 10 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 10 Trust test= 1.30D+00 RLast= 4.23D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00162 0.00198 0.00713 0.01577 0.01817 Eigenvalues --- 0.02856 0.02880 0.03020 0.03811 0.04868 Eigenvalues --- 0.04894 0.05242 0.05470 0.09131 0.09896 Eigenvalues --- 0.12966 0.14044 0.15561 0.15967 0.16000 Eigenvalues --- 0.16009 0.16083 0.16364 0.21902 0.22047 Eigenvalues --- 0.22798 0.25651 0.30137 0.31522 0.31933 Eigenvalues --- 0.32011 0.32192 0.32717 0.33223 0.33554 Eigenvalues --- 0.33614 0.33684 0.33774 0.36350 0.39851 Eigenvalues --- 0.57250 0.719691000.000001000.000001000.00000 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=-1.46658500D-08. Quartic linear search produced a step of 0.42564. Iteration 1 RMS(Cart)= 0.00050140 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48817 -0.00002 0.00001 -0.00004 -0.00002 2.48815 R2 2.86412 0.00000 0.00002 -0.00003 -0.00001 2.86411 R3 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R4 2.02842 0.00000 0.00000 0.00001 0.00000 2.02842 R5 2.02718 0.00000 -0.00001 0.00000 0.00000 2.02718 R6 2.92092 0.00002 -0.00001 0.00004 0.00003 2.92095 R7 2.05160 0.00000 0.00000 0.00002 0.00002 2.05161 R8 2.05617 0.00000 -0.00001 -0.00001 -0.00001 2.05615 R9 2.85477 0.00000 0.00001 0.00001 0.00002 2.85479 R10 2.04936 0.00000 -0.00001 0.00001 0.00000 2.04936 R11 2.05112 0.00000 -0.00001 0.00001 -0.00001 2.05111 R12 2.48760 -0.00002 0.00002 -0.00004 -0.00002 2.48758 R13 2.03084 0.00000 0.00000 0.00001 0.00000 2.03085 R14 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.22044 0.00001 0.00006 0.00001 0.00007 2.22051 A2 2.06995 -0.00001 0.00000 -0.00001 -0.00002 2.06994 A3 1.99246 0.00000 -0.00005 0.00000 -0.00005 1.99241 A4 2.11416 0.00000 0.00000 -0.00001 -0.00001 2.11415 A5 2.14556 0.00000 0.00002 0.00000 0.00002 2.14558 A6 2.02347 0.00000 -0.00002 0.00001 -0.00001 2.02346 A7 2.02184 0.00001 0.00004 0.00000 0.00004 2.02189 A8 1.89861 0.00000 -0.00003 0.00001 -0.00002 1.89859 A9 1.88203 -0.00001 0.00000 -0.00007 -0.00007 1.88197 A10 1.89342 -0.00001 0.00000 -0.00001 -0.00001 1.89341 A11 1.90182 0.00000 0.00000 0.00004 0.00004 1.90186 A12 1.85961 0.00000 -0.00002 0.00003 0.00001 1.85962 A13 1.95434 -0.00001 0.00000 -0.00003 -0.00003 1.95431 A14 1.89669 0.00000 0.00003 -0.00002 0.00002 1.89671 A15 1.91082 0.00000 -0.00001 0.00000 -0.00002 1.91080 A16 1.90617 0.00000 -0.00003 0.00002 -0.00001 1.90616 A17 1.92464 0.00001 0.00000 0.00003 0.00003 1.92467 A18 1.86899 0.00000 0.00001 0.00000 0.00001 1.86901 A19 2.16970 0.00000 -0.00002 0.00003 0.00000 2.16970 A20 2.02279 0.00000 0.00001 0.00000 0.00001 2.02280 A21 2.09055 0.00000 0.00001 -0.00003 -0.00001 2.09053 A22 2.12521 0.00000 0.00001 0.00000 0.00001 2.12523 A23 2.12887 0.00000 0.00001 -0.00002 -0.00001 2.12886 A24 2.02910 0.00000 -0.00002 0.00002 0.00000 2.02910 D1 3.11436 0.00000 -0.00001 0.00012 0.00012 3.11448 D2 -0.02448 0.00000 0.00002 0.00016 0.00018 -0.02431 D3 0.00231 0.00000 -0.00002 0.00007 0.00005 0.00236 D4 -3.13653 0.00000 0.00000 0.00011 0.00011 -3.13642 D5 0.24908 0.00000 -0.00062 -0.00061 -0.00123 0.24786 D6 2.38654 0.00000 -0.00061 -0.00061 -0.00122 2.38532 D7 -1.88642 0.00000 -0.00065 -0.00060 -0.00125 -1.88767 D8 -2.92094 0.00000 -0.00061 -0.00056 -0.00116 -2.92210 D9 -0.78348 0.00000 -0.00060 -0.00056 -0.00115 -0.78464 D10 1.22675 0.00000 -0.00064 -0.00055 -0.00119 1.22556 D11 1.24015 0.00000 0.00024 0.00026 0.00050 1.24065 D12 -2.93590 0.00000 0.00022 0.00025 0.00047 -2.93542 D13 -0.90001 0.00000 0.00025 0.00024 0.00049 -0.89952 D14 -0.90005 0.00000 0.00024 0.00025 0.00049 -0.89956 D15 1.20709 0.00000 0.00023 0.00024 0.00047 1.20756 D16 -3.04021 0.00000 0.00025 0.00023 0.00049 -3.03972 D17 -2.91805 0.00000 0.00027 0.00020 0.00047 -2.91758 D18 -0.81091 0.00000 0.00025 0.00019 0.00045 -0.81046 D19 1.22498 0.00000 0.00028 0.00018 0.00046 1.22544 D20 2.11443 0.00000 -0.00024 0.00034 0.00010 2.11452 D21 -1.00843 0.00000 -0.00021 0.00033 0.00012 -1.00830 D22 0.01280 0.00000 -0.00026 0.00037 0.00010 0.01290 D23 -3.11006 0.00000 -0.00023 0.00036 0.00013 -3.10993 D24 -2.03648 0.00000 -0.00026 0.00034 0.00007 -2.03640 D25 1.12385 0.00000 -0.00023 0.00033 0.00010 1.12395 D26 -3.12930 0.00000 0.00004 0.00000 0.00004 -3.12927 D27 0.01348 0.00000 0.00005 -0.00006 -0.00001 0.01347 D28 -0.00713 0.00000 0.00000 0.00001 0.00001 -0.00712 D29 3.13565 0.00000 0.00002 -0.00005 -0.00004 3.13562 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-1.181861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330830 -3.992565 -2.358108 2 6 0 0.784122 -3.301628 -2.472594 3 6 0 -1.353370 -3.904957 -1.242830 4 6 0 -1.232723 -2.676104 -0.313019 5 6 0 -1.641246 -1.398756 -1.008488 6 6 0 -2.610767 -0.608146 -0.598856 7 1 0 -0.560883 -4.728175 -3.110095 8 1 0 1.453606 -3.460924 -3.296359 9 1 0 1.083651 -2.555881 -1.762025 10 1 0 -2.347579 -3.910322 -1.678938 11 1 0 -1.272406 -4.810302 -0.644758 12 1 0 -1.868929 -2.831009 0.551467 13 1 0 -0.213399 -2.596570 0.051334 14 1 0 -1.096522 -1.156202 -1.902567 15 1 0 -2.874381 0.285652 -1.131751 16 1 0 -3.181735 -0.819585 0.286876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316670 0.000000 3 C 1.515622 2.538739 0.000000 4 C 2.594007 3.020382 1.545698 0.000000 5 C 3.204140 3.412761 2.533541 1.510691 0.000000 6 C 4.443801 4.721335 3.586740 2.501431 1.316371 7 H 1.076815 2.061670 2.189156 3.533553 4.082765 8 H 2.084987 1.073393 3.506175 4.090553 4.366348 9 H 2.102411 1.072737 2.833485 2.734897 3.054803 10 H 2.129627 3.287544 1.085665 2.152192 2.693765 11 H 2.119157 3.137896 1.088070 2.160191 3.450651 12 H 3.490070 4.050322 2.153756 1.084477 2.129942 13 H 2.787114 2.803991 2.164779 1.085403 2.143998 14 H 2.973005 2.909400 2.838464 2.203478 1.074678 15 H 5.126085 5.296328 4.459486 3.483872 2.091183 16 H 5.019104 5.431688 3.899030 2.757750 2.094401 6 7 8 9 10 6 C 0.000000 7 H 5.242421 0.000000 8 H 5.651016 2.387213 0.000000 9 H 4.335361 3.039843 1.819382 0.000000 10 H 3.484280 2.430920 4.155359 3.689817 0.000000 11 H 4.410378 2.567275 4.035214 3.446985 1.742266 12 H 2.610496 4.326345 5.122675 3.761072 2.523634 13 H 3.181815 3.828722 3.838367 2.229857 3.045407 14 H 2.071947 3.808415 3.709118 2.594612 3.033205 15 H 1.073473 5.865542 6.119954 4.913001 4.264168 16 H 1.074817 5.803909 6.426712 5.040460 3.756714 11 12 13 14 15 11 H 0.000000 12 H 2.388387 0.000000 13 H 2.550813 1.745243 0.000000 14 H 3.868523 3.069833 2.583078 0.000000 15 H 5.363976 3.682083 4.097282 2.415343 0.000000 16 H 4.520985 2.416464 3.467589 3.042217 1.824422 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 -1.798457 0.119952 -0.428299 2 6 0 -2.038424 -0.992494 0.233893 3 6 0 -0.655865 1.090722 -0.206494 4 6 0 0.506922 0.573699 0.670887 5 6 0 1.324690 -0.480228 -0.038113 6 6 0 2.614662 -0.379954 -0.280499 7 1 0 -2.483990 0.416088 -1.204108 8 1 0 -2.895914 -1.597918 0.009516 9 1 0 -1.404908 -1.350126 1.022260 10 1 0 -0.254583 1.384624 -1.171514 11 1 0 -1.066729 1.991138 0.245543 12 1 0 1.147652 1.410479 0.926532 13 1 0 0.110736 0.179499 1.601340 14 1 0 0.785501 -1.349178 -0.368466 15 1 0 3.153953 -1.150276 -0.798295 16 1 0 3.187115 0.475487 0.028936 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3702325 1.9585191 1.7380488 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 219.2078014299 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) = -231.689615758 A.U. after 7 cycles Convg = 0.4636D-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 0.000000236 0.000001870 0.000003891 2 6 -0.000000480 -0.000003659 0.000000586 3 6 0.000001345 -0.000006998 -0.000006752 4 6 0.000003514 0.000013311 -0.000000024 5 6 -0.000006851 -0.000002405 0.000004902 6 6 0.000001032 -0.000000615 -0.000004103 7 1 0.000002229 0.000000511 -0.000001681 8 1 -0.000000430 0.000000105 -0.000001430 9 1 -0.000000992 0.000000145 -0.000001040 10 1 -0.000001479 0.000003058 0.000001825 11 1 0.000000204 -0.000001468 0.000000360 12 1 -0.000001023 -0.000001769 0.000000112 13 1 -0.000000482 -0.000001469 0.000002366 14 1 -0.000000205 0.000000767 0.000000439 15 1 0.000001917 -0.000000280 -0.000000743 16 1 0.000001464 -0.000001102 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013311 RMS 0.000003114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007620 RMS 0.000001947 Search for a local minimum. Step number 11 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 10 11 Trust test= 1.08D+00 RLast= 3.29D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00156 0.00199 0.00714 0.01579 0.01818 Eigenvalues --- 0.02852 0.02884 0.03045 0.03846 0.04842 Eigenvalues --- 0.04919 0.05253 0.05461 0.09075 0.09989 Eigenvalues --- 0.13004 0.13874 0.15678 0.15977 0.16000 Eigenvalues --- 0.16030 0.16092 0.16281 0.21839 0.22028 Eigenvalues --- 0.22458 0.25640 0.29340 0.31633 0.31953 Eigenvalues --- 0.32027 0.32150 0.32741 0.33222 0.33555 Eigenvalues --- 0.33632 0.33690 0.33788 0.36101 0.39339 Eigenvalues --- 0.57227 0.690931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.09177. Iteration 1 RMS(Cart)= 0.00005329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48815 0.00000 0.00000 0.00000 0.00000 2.48814 R2 2.86411 0.00000 0.00000 0.00000 0.00000 2.86411 R3 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R4 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R5 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R6 2.92095 0.00001 0.00000 0.00002 0.00003 2.92097 R7 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R8 2.05615 0.00000 0.00000 0.00001 0.00000 2.05616 R9 2.85479 0.00000 0.00000 -0.00001 -0.00001 2.85478 R10 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R11 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R12 2.48758 -0.00001 0.00000 -0.00001 -0.00001 2.48757 R13 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.22051 0.00000 0.00001 0.00001 0.00002 2.22052 A2 2.06994 0.00000 0.00000 -0.00002 -0.00002 2.06992 A3 1.99241 0.00000 0.00000 0.00001 0.00000 1.99241 A4 2.11415 0.00000 0.00000 0.00000 0.00000 2.11414 A5 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A6 2.02346 0.00000 0.00000 0.00000 0.00000 2.02346 A7 2.02189 0.00000 0.00000 0.00001 0.00001 2.02190 A8 1.89859 0.00000 0.00000 0.00001 0.00001 1.89860 A9 1.88197 0.00000 -0.00001 0.00001 0.00000 1.88197 A10 1.89341 0.00000 0.00000 -0.00003 -0.00003 1.89338 A11 1.90186 0.00000 0.00000 0.00000 0.00001 1.90187 A12 1.85962 0.00000 0.00000 0.00000 0.00001 1.85963 A13 1.95431 0.00000 0.00000 -0.00001 -0.00001 1.95430 A14 1.89671 0.00000 0.00000 -0.00003 -0.00003 1.89668 A15 1.91080 0.00000 0.00000 0.00001 0.00001 1.91081 A16 1.90616 0.00000 0.00000 0.00000 0.00000 1.90616 A17 1.92467 0.00000 0.00000 0.00003 0.00003 1.92470 A18 1.86901 0.00000 0.00000 0.00000 0.00000 1.86900 A19 2.16970 0.00000 0.00000 0.00001 0.00002 2.16972 A20 2.02280 0.00000 0.00000 -0.00001 -0.00001 2.02279 A21 2.09053 0.00000 0.00000 -0.00001 -0.00001 2.09052 A22 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A23 2.12886 0.00000 0.00000 -0.00001 -0.00001 2.12885 A24 2.02910 0.00000 0.00000 0.00001 0.00001 2.02912 D1 3.11448 0.00000 0.00001 0.00000 0.00001 3.11449 D2 -0.02431 0.00000 0.00002 -0.00004 -0.00002 -0.02433 D3 0.00236 0.00000 0.00000 0.00000 0.00001 0.00237 D4 -3.13642 0.00000 0.00001 -0.00003 -0.00002 -3.13644 D5 0.24786 0.00000 -0.00011 0.00003 -0.00009 0.24777 D6 2.38532 0.00000 -0.00011 -0.00001 -0.00012 2.38520 D7 -1.88767 0.00000 -0.00011 0.00001 -0.00011 -1.88778 D8 -2.92210 0.00000 -0.00011 0.00002 -0.00008 -2.92218 D9 -0.78464 0.00000 -0.00011 -0.00001 -0.00011 -0.78475 D10 1.22556 0.00000 -0.00011 0.00001 -0.00010 1.22546 D11 1.24065 0.00000 0.00005 0.00000 0.00005 1.24069 D12 -2.93542 0.00000 0.00004 -0.00002 0.00002 -2.93540 D13 -0.89952 0.00000 0.00004 -0.00003 0.00001 -0.89951 D14 -0.89956 0.00000 0.00005 0.00001 0.00006 -0.89950 D15 1.20756 0.00000 0.00004 -0.00001 0.00003 1.20759 D16 -3.03972 0.00000 0.00004 -0.00002 0.00002 -3.03970 D17 -2.91758 0.00000 0.00004 0.00002 0.00006 -2.91752 D18 -0.81046 0.00000 0.00004 0.00000 0.00004 -0.81042 D19 1.22544 0.00000 0.00004 -0.00001 0.00003 1.22547 D20 2.11452 0.00000 0.00001 0.00004 0.00005 2.11457 D21 -1.00830 0.00000 0.00001 0.00002 0.00003 -1.00827 D22 0.01290 0.00000 0.00001 0.00008 0.00009 0.01299 D23 -3.10993 0.00000 0.00001 0.00006 0.00007 -3.10986 D24 -2.03640 0.00000 0.00001 0.00007 0.00008 -2.03633 D25 1.12395 0.00000 0.00001 0.00005 0.00006 1.12401 D26 -3.12927 0.00000 0.00000 -0.00003 -0.00003 -3.12929 D27 0.01347 0.00000 0.00000 0.00002 0.00002 0.01349 D28 -0.00712 0.00000 0.00000 -0.00001 -0.00001 -0.00713 D29 3.13562 0.00000 0.00000 0.00004 0.00004 3.13565 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-7.271251D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5156 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0727 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5457 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5107 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0845 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2257 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5987 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.1565 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1317 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.9325 -DE/DX = 0.0 ! ! A6 A(8,2,9) 115.9356 -DE/DX = 0.0 ! ! A7 A(1,3,4) 115.8456 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.7813 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.8288 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.4844 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9685 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.5486 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9735 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.6734 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4806 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.2149 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.2757 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.0862 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.3148 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.8979 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.7787 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7665 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9744 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.259 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 178.4465 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -1.3927 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.1355 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.7037 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 14.2011 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 136.6688 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -108.1555 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -167.4241 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -44.9564 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 70.2193 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 71.0838 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -168.1874 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -51.5387 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -51.5407 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 69.1881 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -174.1633 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -167.165 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -46.4362 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 70.2125 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 121.1533 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -57.7716 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 0.7391 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -178.1858 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -116.6773 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 64.3978 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.2938 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.772 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4081 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.6578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330830 -3.992565 -2.358108 2 6 0 0.784122 -3.301628 -2.472594 3 6 0 -1.353370 -3.904957 -1.242830 4 6 0 -1.232723 -2.676104 -0.313019 5 6 0 -1.641246 -1.398756 -1.008488 6 6 0 -2.610767 -0.608146 -0.598856 7 1 0 -0.560883 -4.728175 -3.110095 8 1 0 1.453606 -3.460924 -3.296359 9 1 0 1.083651 -2.555881 -1.762025 10 1 0 -2.347579 -3.910322 -1.678938 11 1 0 -1.272406 -4.810302 -0.644758 12 1 0 -1.868929 -2.831009 0.551467 13 1 0 -0.213399 -2.596570 0.051334 14 1 0 -1.096522 -1.156202 -1.902567 15 1 0 -2.874381 0.285652 -1.131751 16 1 0 -3.181735 -0.819585 0.286876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316670 0.000000 3 C 1.515622 2.538739 0.000000 4 C 2.594007 3.020382 1.545698 0.000000 5 C 3.204140 3.412761 2.533541 1.510691 0.000000 6 C 4.443801 4.721335 3.586740 2.501431 1.316371 7 H 1.076815 2.061670 2.189156 3.533553 4.082765 8 H 2.084987 1.073393 3.506175 4.090553 4.366348 9 H 2.102411 1.072737 2.833485 2.734897 3.054803 10 H 2.129627 3.287544 1.085665 2.152192 2.693765 11 H 2.119157 3.137896 1.088070 2.160191 3.450651 12 H 3.490070 4.050322 2.153756 1.084477 2.129942 13 H 2.787114 2.803991 2.164779 1.085403 2.143998 14 H 2.973005 2.909400 2.838464 2.203478 1.074678 15 H 5.126085 5.296328 4.459486 3.483872 2.091183 16 H 5.019104 5.431688 3.899030 2.757750 2.094401 6 7 8 9 10 6 C 0.000000 7 H 5.242421 0.000000 8 H 5.651016 2.387213 0.000000 9 H 4.335361 3.039843 1.819382 0.000000 10 H 3.484280 2.430920 4.155359 3.689817 0.000000 11 H 4.410378 2.567275 4.035214 3.446985 1.742266 12 H 2.610496 4.326345 5.122675 3.761072 2.523634 13 H 3.181815 3.828722 3.838367 2.229857 3.045407 14 H 2.071947 3.808415 3.709118 2.594612 3.033205 15 H 1.073473 5.865542 6.119954 4.913001 4.264168 16 H 1.074817 5.803909 6.426712 5.040460 3.756714 11 12 13 14 15 11 H 0.000000 12 H 2.388387 0.000000 13 H 2.550813 1.745243 0.000000 14 H 3.868523 3.069833 2.583078 0.000000 15 H 5.363976 3.682083 4.097282 2.415343 0.000000 16 H 4.520985 2.416464 3.467589 3.042217 1.824422 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 -1.798457 0.119952 -0.428299 2 6 0 -2.038424 -0.992494 0.233893 3 6 0 -0.655865 1.090722 -0.206494 4 6 0 0.506922 0.573699 0.670887 5 6 0 1.324690 -0.480228 -0.038113 6 6 0 2.614662 -0.379954 -0.280499 7 1 0 -2.483990 0.416088 -1.204108 8 1 0 -2.895914 -1.597918 0.009516 9 1 0 -1.404908 -1.350126 1.022260 10 1 0 -0.254583 1.384624 -1.171514 11 1 0 -1.066729 1.991138 0.245543 12 1 0 1.147652 1.410479 0.926532 13 1 0 0.110736 0.179499 1.601340 14 1 0 0.785501 -1.349178 -0.368466 15 1 0 3.153953 -1.150276 -0.798295 16 1 0 3.187115 0.475487 0.028936 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3702325 1.9585191 1.7380488 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35590 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41998 0.51301 0.51741 Alpha virt. eigenvalues -- 0.59879 0.62282 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98611 1.01177 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11516 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18130 1.20420 1.30080 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39464 1.40809 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47223 1.59949 1.64425 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99736 2.06051 2.29490 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257832 0.543315 0.264583 -0.071683 0.001990 0.000150 2 C 0.543315 5.213208 -0.069931 -0.004267 -0.000784 0.000082 3 C 0.264583 -0.069931 5.452460 0.254576 -0.092491 0.000544 4 C -0.071683 -0.004267 0.254576 5.435335 0.270660 -0.080309 5 C 0.001990 -0.000784 -0.092491 0.270660 5.292473 0.543248 6 C 0.000150 0.000082 0.000544 -0.080309 0.543248 5.197636 7 H 0.403746 -0.045090 -0.040843 0.002176 -0.000077 0.000000 8 H -0.051108 0.397768 0.002439 0.000041 -0.000007 0.000000 9 H -0.051210 0.398279 -0.002593 -0.000063 -0.000088 0.000026 10 H -0.047590 0.001861 0.381809 -0.042942 -0.001036 0.000798 11 H -0.049783 -0.000076 0.384879 -0.039097 0.003913 -0.000017 12 H 0.003142 -0.000040 -0.039841 0.396048 -0.051088 0.001764 13 H -0.002216 0.000829 -0.046600 0.384668 -0.047948 0.000436 14 H 0.002486 0.001913 -0.001412 -0.037760 0.396220 -0.039348 15 H 0.000001 0.000000 -0.000076 0.002684 -0.051674 0.396614 16 H -0.000001 0.000000 0.000034 -0.001779 -0.054722 0.399622 7 8 9 10 11 12 1 C 0.403746 -0.051108 -0.051210 -0.047590 -0.049783 0.003142 2 C -0.045090 0.397768 0.398279 0.001861 -0.000076 -0.000040 3 C -0.040843 0.002439 -0.002593 0.381809 0.384879 -0.039841 4 C 0.002176 0.000041 -0.000063 -0.042942 -0.039097 0.396048 5 C -0.000077 -0.000007 -0.000088 -0.001036 0.003913 -0.051088 6 C 0.000000 0.000000 0.000026 0.000798 -0.000017 0.001764 7 H 0.460172 -0.002686 0.002263 -0.001425 0.000126 -0.000028 8 H -0.002686 0.463658 -0.022115 -0.000046 -0.000059 0.000000 9 H 0.002263 -0.022115 0.465371 0.000039 0.000066 0.000021 10 H -0.001425 -0.000046 0.000039 0.505606 -0.026780 -0.000657 11 H 0.000126 -0.000059 0.000066 -0.026780 0.502881 -0.002524 12 H -0.000028 0.000000 0.000021 -0.000657 -0.002524 0.491210 13 H 0.000005 -0.000023 0.001449 0.003361 -0.000846 -0.023893 14 H -0.000002 0.000035 0.000119 0.000056 0.000018 0.002104 15 H 0.000000 0.000000 0.000000 -0.000012 0.000001 0.000067 16 H 0.000000 0.000000 0.000000 0.000054 -0.000002 0.002423 13 14 15 16 1 C -0.002216 0.002486 0.000001 -0.000001 2 C 0.000829 0.001913 0.000000 0.000000 3 C -0.046600 -0.001412 -0.000076 0.000034 4 C 0.384668 -0.037760 0.002684 -0.001779 5 C -0.047948 0.396220 -0.051674 -0.054722 6 C 0.000436 -0.039348 0.396614 0.399622 7 H 0.000005 -0.000002 0.000000 0.000000 8 H -0.000023 0.000035 0.000000 0.000000 9 H 0.001449 0.000119 0.000000 0.000000 10 H 0.003361 0.000056 -0.000012 0.000054 11 H -0.000846 0.000018 0.000001 -0.000002 12 H -0.023893 0.002104 0.000067 0.002423 13 H 0.507669 -0.000477 -0.000063 0.000082 14 H -0.000477 0.440913 -0.001927 0.002183 15 H -0.000063 -0.001927 0.467617 -0.021929 16 H 0.000082 0.002183 -0.021929 0.472490 Mulliken atomic charges: 1 1 C -0.203654 2 C -0.437067 3 C -0.447539 4 C -0.468289 5 C -0.208591 6 C -0.421246 7 H 0.221663 8 H 0.212104 9 H 0.208437 10 H 0.226904 11 H 0.227299 12 H 0.221292 13 H 0.223565 14 H 0.234879 15 H 0.208698 16 H 0.201545 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018010 2 C -0.016526 3 C 0.006664 4 C -0.023432 5 C 0.026288 6 C -0.011003 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): = 750.6118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3784 Z= -0.0426 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7191 YY= -37.6411 ZZ= -40.0124 XY= 0.8779 XZ= 0.6985 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0718 YY= 1.1498 ZZ= -1.2216 XY= 0.8779 XZ= 0.6985 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4481 YYY= 0.5159 ZZZ= 0.6894 XYY= -1.0239 XXY= -1.1186 XXZ= -6.7546 XZZ= -2.3370 YZZ= 0.7197 YYZ= 0.3019 XYZ= 4.2537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0722 YYYY= -195.5377 ZZZZ= -100.8844 XXXY= 13.6609 XXXZ= 6.6412 YYYX= 2.3344 YYYZ= 2.2296 ZZZX= 2.7129 ZZZY= -2.5338 XXYY= -146.2666 XXZZ= -145.7530 YYZZ= -49.1490 XXYZ= 6.1510 YYXZ= -3.9335 ZZXY= -1.4507 N-N= 2.192078014299D+02 E-N=-9.766033536368D+02 KE= 2.312730998390D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Gauche_5_HF_OPTFREQ_kga08||0,1|C,-0.330830313 1,-3.9925653642,-2.3581081056|C,0.7841219029,-3.3016282539,-2.47259369 85|C,-1.3533702949,-3.9049565162,-1.2428296339|C,-1.2327231905,-2.6761 04213,-0.3130187767|C,-1.6412463485,-1.3987557939,-1.008488432|C,-2.61 07667604,-0.608146336,-0.598855713|H,-0.5608831663,-4.7281749048,-3.11 00951076|H,1.4536059395,-3.4609237191,-3.2963588165|H,1.0836506658,-2. 5558813123,-1.762024652|H,-2.3475785218,-3.9103218711,-1.678938194|H,- 1.2724058708,-4.8103023203,-0.644757599|H,-1.8689287823,-2.8310094299, 0.5514673177|H,-0.2133994925,-2.5965702727,0.0513336813|H,-1.096522248 ,-1.1562016302,-1.9025666702|H,-2.8743814862,0.2856518625,-1.131750819 9|H,-3.1817350329,-0.8195849249,0.2868762201||Version=IA32W-G03RevE.01 |State=1-A|HF=-231.6896158|RMSD=4.636e-009|RMSF=3.114e-006|Thermal=0.| Dipole=-0.0314412,-0.1707118,0.0188993|PG=C01 [X(C6H10)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:59:06 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_5_HF_OPTFREQ_kga08 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_5_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.3308303131,-3.9925653642,-2.3581081056 C,0,0.7841219029,-3.3016282539,-2.4725936985 C,0,-1.3533702949,-3.9049565162,-1.2428296339 C,0,-1.2327231905,-2.676104213,-0.3130187767 C,0,-1.6412463485,-1.3987557939,-1.008488432 C,0,-2.6107667604,-0.608146336,-0.598855713 H,0,-0.5608831663,-4.7281749048,-3.1100951076 H,0,1.4536059395,-3.4609237191,-3.2963588165 H,0,1.0836506658,-2.5558813123,-1.762024652 H,0,-2.3475785218,-3.9103218711,-1.678938194 H,0,-1.2724058708,-4.8103023203,-0.644757599 H,0,-1.8689287823,-2.8310094299,0.5514673177 H,0,-0.2133994925,-2.5965702727,0.0513336813 H,0,-1.096522248,-1.1562016302,-1.9025666702 H,0,-2.8743814862,0.2856518625,-1.1317508199 H,0,-3.1817350329,-0.8195849249,0.2868762201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5156 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0768 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0727 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5457 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0881 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5107 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3164 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0747 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0735 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0748 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.2257 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5987 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.1565 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.1317 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.9325 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 115.9356 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 115.8456 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 108.7813 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 107.8288 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.4844 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.9685 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.5486 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9735 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.6734 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.4806 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.2149 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.2757 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.0862 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.3148 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.8979 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.7787 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.7665 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.9744 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.259 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 178.4465 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -1.3927 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.1355 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.7037 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 14.2011 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 136.6688 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -108.1555 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -167.4241 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -44.9564 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 70.2193 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 71.0838 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -168.1874 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -51.5387 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -51.5407 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 69.1881 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -174.1633 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -167.165 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -46.4362 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 70.2125 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 121.1533 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -57.7716 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 0.7391 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -178.1858 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -116.6773 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 64.3978 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -179.2938 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 0.772 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -0.4081 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 179.6578 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 -0.330830 -3.992565 -2.358108 2 6 0 0.784122 -3.301628 -2.472594 3 6 0 -1.353370 -3.904957 -1.242830 4 6 0 -1.232723 -2.676104 -0.313019 5 6 0 -1.641246 -1.398756 -1.008488 6 6 0 -2.610767 -0.608146 -0.598856 7 1 0 -0.560883 -4.728175 -3.110095 8 1 0 1.453606 -3.460924 -3.296359 9 1 0 1.083651 -2.555881 -1.762025 10 1 0 -2.347579 -3.910322 -1.678938 11 1 0 -1.272406 -4.810302 -0.644758 12 1 0 -1.868929 -2.831009 0.551467 13 1 0 -0.213399 -2.596570 0.051334 14 1 0 -1.096522 -1.156202 -1.902567 15 1 0 -2.874381 0.285652 -1.131751 16 1 0 -3.181735 -0.819585 0.286876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316670 0.000000 3 C 1.515622 2.538739 0.000000 4 C 2.594007 3.020382 1.545698 0.000000 5 C 3.204140 3.412761 2.533541 1.510691 0.000000 6 C 4.443801 4.721335 3.586740 2.501431 1.316371 7 H 1.076815 2.061670 2.189156 3.533553 4.082765 8 H 2.084987 1.073393 3.506175 4.090553 4.366348 9 H 2.102411 1.072737 2.833485 2.734897 3.054803 10 H 2.129627 3.287544 1.085665 2.152192 2.693765 11 H 2.119157 3.137896 1.088070 2.160191 3.450651 12 H 3.490070 4.050322 2.153756 1.084477 2.129942 13 H 2.787114 2.803991 2.164779 1.085403 2.143998 14 H 2.973005 2.909400 2.838464 2.203478 1.074678 15 H 5.126085 5.296328 4.459486 3.483872 2.091183 16 H 5.019104 5.431688 3.899030 2.757750 2.094401 6 7 8 9 10 6 C 0.000000 7 H 5.242421 0.000000 8 H 5.651016 2.387213 0.000000 9 H 4.335361 3.039843 1.819382 0.000000 10 H 3.484280 2.430920 4.155359 3.689817 0.000000 11 H 4.410378 2.567275 4.035214 3.446985 1.742266 12 H 2.610496 4.326345 5.122675 3.761072 2.523634 13 H 3.181815 3.828722 3.838367 2.229857 3.045407 14 H 2.071947 3.808415 3.709118 2.594612 3.033205 15 H 1.073473 5.865542 6.119954 4.913001 4.264168 16 H 1.074817 5.803909 6.426712 5.040460 3.756714 11 12 13 14 15 11 H 0.000000 12 H 2.388387 0.000000 13 H 2.550813 1.745243 0.000000 14 H 3.868523 3.069833 2.583078 0.000000 15 H 5.363976 3.682083 4.097282 2.415343 0.000000 16 H 4.520985 2.416464 3.467589 3.042217 1.824422 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 -1.798457 0.119952 -0.428299 2 6 0 -2.038424 -0.992494 0.233893 3 6 0 -0.655865 1.090722 -0.206494 4 6 0 0.506922 0.573699 0.670887 5 6 0 1.324690 -0.480228 -0.038113 6 6 0 2.614662 -0.379954 -0.280499 7 1 0 -2.483990 0.416088 -1.204108 8 1 0 -2.895914 -1.597918 0.009516 9 1 0 -1.404908 -1.350126 1.022260 10 1 0 -0.254583 1.384624 -1.171514 11 1 0 -1.066729 1.991138 0.245543 12 1 0 1.147652 1.410479 0.926532 13 1 0 0.110736 0.179499 1.601340 14 1 0 0.785501 -1.349178 -0.368466 15 1 0 3.153953 -1.150276 -0.798295 16 1 0 3.187115 0.475487 0.028936 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3702325 1.9585191 1.7380488 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 219.2078014299 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_5_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) = -231.689615758 A.U. after 1 cycles Convg = 0.1770D-08 -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. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.05 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 -- -11.17557 -11.17040 -11.16844 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35590 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41998 0.51301 0.51741 Alpha virt. eigenvalues -- 0.59879 0.62282 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98611 1.01177 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11516 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18130 1.20420 1.30080 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39464 1.40809 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47223 1.59949 1.64425 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99736 2.06051 2.29490 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257832 0.543315 0.264583 -0.071683 0.001990 0.000150 2 C 0.543315 5.213208 -0.069931 -0.004267 -0.000784 0.000082 3 C 0.264583 -0.069931 5.452460 0.254576 -0.092491 0.000544 4 C -0.071683 -0.004267 0.254576 5.435335 0.270660 -0.080309 5 C 0.001990 -0.000784 -0.092491 0.270660 5.292473 0.543248 6 C 0.000150 0.000082 0.000544 -0.080309 0.543248 5.197636 7 H 0.403746 -0.045090 -0.040843 0.002176 -0.000077 0.000000 8 H -0.051108 0.397768 0.002439 0.000041 -0.000007 0.000000 9 H -0.051210 0.398279 -0.002593 -0.000063 -0.000088 0.000026 10 H -0.047590 0.001861 0.381809 -0.042942 -0.001036 0.000798 11 H -0.049783 -0.000076 0.384879 -0.039097 0.003913 -0.000017 12 H 0.003142 -0.000040 -0.039841 0.396048 -0.051088 0.001764 13 H -0.002216 0.000829 -0.046600 0.384668 -0.047948 0.000436 14 H 0.002486 0.001913 -0.001412 -0.037760 0.396220 -0.039348 15 H 0.000001 0.000000 -0.000076 0.002684 -0.051674 0.396614 16 H -0.000001 0.000000 0.000034 -0.001779 -0.054722 0.399622 7 8 9 10 11 12 1 C 0.403746 -0.051108 -0.051210 -0.047590 -0.049783 0.003142 2 C -0.045090 0.397768 0.398279 0.001861 -0.000076 -0.000040 3 C -0.040843 0.002439 -0.002593 0.381809 0.384879 -0.039841 4 C 0.002176 0.000041 -0.000063 -0.042942 -0.039097 0.396048 5 C -0.000077 -0.000007 -0.000088 -0.001036 0.003913 -0.051088 6 C 0.000000 0.000000 0.000026 0.000798 -0.000017 0.001764 7 H 0.460172 -0.002686 0.002263 -0.001425 0.000126 -0.000028 8 H -0.002686 0.463658 -0.022115 -0.000046 -0.000059 0.000000 9 H 0.002263 -0.022115 0.465371 0.000039 0.000066 0.000021 10 H -0.001425 -0.000046 0.000039 0.505606 -0.026780 -0.000657 11 H 0.000126 -0.000059 0.000066 -0.026780 0.502881 -0.002524 12 H -0.000028 0.000000 0.000021 -0.000657 -0.002524 0.491209 13 H 0.000005 -0.000023 0.001449 0.003361 -0.000846 -0.023893 14 H -0.000002 0.000035 0.000119 0.000056 0.000018 0.002104 15 H 0.000000 0.000000 0.000000 -0.000012 0.000001 0.000067 16 H 0.000000 0.000000 0.000000 0.000054 -0.000002 0.002423 13 14 15 16 1 C -0.002216 0.002486 0.000001 -0.000001 2 C 0.000829 0.001913 0.000000 0.000000 3 C -0.046600 -0.001412 -0.000076 0.000034 4 C 0.384668 -0.037760 0.002684 -0.001779 5 C -0.047948 0.396220 -0.051674 -0.054722 6 C 0.000436 -0.039348 0.396614 0.399622 7 H 0.000005 -0.000002 0.000000 0.000000 8 H -0.000023 0.000035 0.000000 0.000000 9 H 0.001449 0.000119 0.000000 0.000000 10 H 0.003361 0.000056 -0.000012 0.000054 11 H -0.000846 0.000018 0.000001 -0.000002 12 H -0.023893 0.002104 0.000067 0.002423 13 H 0.507669 -0.000477 -0.000063 0.000082 14 H -0.000477 0.440913 -0.001927 0.002183 15 H -0.000063 -0.001927 0.467617 -0.021929 16 H 0.000082 0.002183 -0.021929 0.472490 Mulliken atomic charges: 1 1 C -0.203653 2 C -0.437067 3 C -0.447539 4 C -0.468289 5 C -0.208591 6 C -0.421246 7 H 0.221663 8 H 0.212104 9 H 0.208437 10 H 0.226904 11 H 0.227299 12 H 0.221292 13 H 0.223565 14 H 0.234879 15 H 0.208698 16 H 0.201545 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018010 2 C -0.016526 3 C 0.006664 4 C -0.023432 5 C 0.026288 6 C -0.011003 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 0.044916 2 C -0.159560 3 C 0.092630 4 C 0.066539 5 C 0.014032 6 C -0.130699 7 H 0.000450 8 H 0.030443 9 H 0.047781 10 H -0.016107 11 H -0.042926 12 H -0.022334 13 H -0.016479 14 H 0.030200 15 H 0.028415 16 H 0.032701 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045365 2 C -0.081335 3 C 0.033597 4 C 0.027725 5 C 0.044232 6 C -0.069583 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): = 750.6118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3784 Z= -0.0426 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7191 YY= -37.6411 ZZ= -40.0124 XY= 0.8779 XZ= 0.6985 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0718 YY= 1.1498 ZZ= -1.2216 XY= 0.8779 XZ= 0.6985 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4481 YYY= 0.5159 ZZZ= 0.6894 XYY= -1.0239 XXY= -1.1186 XXZ= -6.7546 XZZ= -2.3370 YZZ= 0.7197 YYZ= 0.3019 XYZ= 4.2537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0722 YYYY= -195.5377 ZZZZ= -100.8844 XXXY= 13.6608 XXXZ= 6.6412 YYYX= 2.3344 YYYZ= 2.2296 ZZZX= 2.7129 ZZZY= -2.5338 XXYY= -146.2666 XXZZ= -145.7530 YYZZ= -49.1490 XXYZ= 6.1510 YYXZ= -3.9335 ZZXY= -1.4507 N-N= 2.192078014299D+02 E-N=-9.766033540268D+02 KE= 2.312730999391D+02 Exact polarizability: 71.345 5.998 56.147 -2.345 -3.525 40.653 Approx polarizability: 54.374 5.811 49.559 -2.043 -4.512 37.222 Full mass-weighted force constant matrix: Low frequencies --- -0.6316 0.0008 0.0011 0.0012 0.2701 0.9680 Low frequencies --- 80.3967 120.0426 136.0654 Diagonal vibrational polarizability: 2.1548930 1.7752946 3.5704041 Diagonal vibrational hyperpolarizability: -17.0944886 12.9980898 -7.9221277 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 -- 80.3967 120.0426 136.0654 Red. masses -- 2.2539 2.4680 1.9479 Frc consts -- 0.0086 0.0210 0.0212 IR Inten -- 0.0328 0.0331 0.3050 Raman Activ -- 14.0130 7.9402 4.3652 Depolar (P) -- 0.7463 0.7482 0.7500 Depolar (U) -- 0.8547 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.09 -0.01 0.05 0.06 0.12 -0.09 -0.09 2 6 -0.06 0.05 -0.01 0.20 -0.10 -0.12 0.06 0.00 0.04 3 6 0.06 -0.03 0.02 -0.01 0.06 -0.01 -0.05 0.07 0.09 4 6 0.00 -0.03 0.10 0.00 0.11 0.01 0.01 0.08 0.01 5 6 0.00 -0.06 0.16 -0.08 -0.03 0.12 -0.08 0.05 -0.06 6 6 -0.08 0.10 -0.17 -0.11 -0.09 -0.05 -0.06 -0.10 0.00 7 1 0.23 -0.11 -0.25 -0.18 0.16 0.25 0.30 -0.30 -0.33 8 1 -0.03 0.04 -0.09 0.20 -0.11 -0.07 0.20 -0.14 -0.10 9 1 -0.21 0.13 0.16 0.38 -0.22 -0.32 -0.12 0.21 0.28 10 1 0.14 -0.02 0.06 -0.02 0.01 -0.03 -0.08 0.30 0.15 11 1 0.02 -0.04 -0.01 0.00 0.09 -0.05 -0.20 -0.07 0.25 12 1 0.00 -0.03 0.10 0.05 0.11 -0.12 0.04 0.07 -0.04 13 1 -0.05 0.01 0.10 0.00 0.25 0.08 0.08 0.08 0.04 14 1 0.06 -0.21 0.46 -0.12 -0.09 0.33 -0.18 0.15 -0.14 15 1 -0.07 0.08 -0.15 -0.18 -0.19 0.04 -0.15 -0.14 -0.04 16 1 -0.14 0.25 -0.48 -0.07 -0.03 -0.27 0.05 -0.21 0.09 4 5 6 A A A Frequencies -- 274.0809 352.3447 474.8043 Red. masses -- 2.3560 2.0067 2.1955 Frc consts -- 0.1043 0.1468 0.2916 IR Inten -- 0.3868 1.1573 0.8436 Raman Activ -- 2.1167 2.4366 3.3019 Depolar (P) -- 0.4921 0.6304 0.4836 Depolar (U) -- 0.6596 0.7733 0.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.03 -0.05 0.04 0.10 -0.02 0.07 2 6 0.18 0.06 0.08 -0.10 -0.07 -0.03 -0.06 -0.05 -0.02 3 6 0.08 0.01 -0.09 0.09 -0.07 -0.04 0.09 -0.02 0.02 4 6 -0.11 -0.11 0.07 0.03 0.10 0.13 0.10 0.03 -0.07 5 6 -0.11 -0.02 -0.05 -0.02 0.15 0.01 -0.12 -0.10 -0.06 6 6 -0.11 0.06 0.01 -0.02 -0.05 -0.05 -0.12 0.10 0.08 7 1 0.01 -0.05 0.01 0.04 0.04 0.07 0.13 0.04 0.06 8 1 0.19 -0.01 0.20 -0.18 0.07 -0.09 -0.12 0.09 -0.16 9 1 0.25 0.14 0.05 -0.15 -0.22 -0.06 -0.17 -0.20 0.01 10 1 0.22 -0.18 -0.09 0.18 -0.34 -0.09 0.04 -0.06 -0.02 11 1 0.13 0.11 -0.25 0.07 0.06 -0.33 0.10 0.00 -0.01 12 1 -0.10 -0.20 0.30 -0.02 0.13 0.14 0.27 -0.01 -0.37 13 1 -0.29 -0.23 -0.06 0.00 0.05 0.09 0.22 0.27 0.08 14 1 -0.11 0.08 -0.29 -0.18 0.33 -0.21 -0.12 -0.08 -0.12 15 1 -0.07 0.20 -0.17 -0.24 -0.04 -0.30 0.14 0.29 0.09 16 1 -0.14 -0.01 0.25 0.21 -0.26 0.12 -0.38 0.21 0.25 7 8 9 A A A Frequencies -- 590.5507 623.8054 738.2959 Red. masses -- 1.7202 1.2552 1.6740 Frc consts -- 0.3535 0.2878 0.5376 IR Inten -- 1.0572 14.5208 9.1188 Raman Activ -- 4.5354 13.6158 9.0688 Depolar (P) -- 0.7499 0.7499 0.4599 Depolar (U) -- 0.8571 0.8571 0.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.13 0.10 -0.06 -0.06 0.01 -0.01 0.03 2 6 -0.03 -0.07 0.01 -0.02 0.01 0.03 -0.02 -0.03 0.01 3 6 0.03 0.13 -0.04 0.03 -0.01 -0.02 -0.03 0.12 -0.07 4 6 -0.07 0.00 -0.07 -0.02 0.01 -0.02 -0.02 0.01 -0.02 5 6 0.00 0.03 -0.04 -0.01 0.03 0.01 0.06 -0.12 0.12 6 6 0.01 -0.02 0.00 -0.02 0.00 0.01 0.04 0.00 -0.03 7 1 0.16 -0.12 0.04 -0.14 0.16 0.24 -0.03 -0.10 0.03 8 1 -0.01 0.03 -0.34 -0.36 0.36 0.39 -0.03 0.02 -0.09 9 1 -0.30 -0.25 0.14 0.17 -0.27 -0.25 -0.10 -0.13 0.04 10 1 -0.06 0.03 -0.10 -0.02 0.34 0.07 -0.15 0.25 -0.08 11 1 0.04 0.15 -0.08 -0.19 -0.22 0.23 -0.06 0.02 0.10 12 1 -0.08 -0.12 0.33 -0.04 -0.01 0.09 0.04 -0.03 -0.02 13 1 -0.28 -0.26 -0.26 -0.11 -0.06 -0.09 -0.23 0.20 -0.03 14 1 0.06 -0.09 0.18 -0.01 0.01 0.04 0.01 0.04 -0.24 15 1 0.04 -0.19 0.28 -0.04 -0.05 0.06 -0.05 0.32 -0.60 16 1 0.00 0.08 -0.24 0.00 0.01 -0.05 0.09 -0.17 0.35 10 11 12 A A A Frequencies -- 858.3009 900.7775 1029.0170 Red. masses -- 2.7053 2.1819 1.5759 Frc consts -- 1.1742 1.0431 0.9832 IR Inten -- 3.0918 1.4488 4.2758 Raman Activ -- 11.9142 6.6256 2.9746 Depolar (P) -- 0.1855 0.3536 0.6356 Depolar (U) -- 0.3129 0.5224 0.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.09 0.09 0.09 -0.02 -0.02 0.02 0.04 0.03 2 6 0.07 0.10 -0.02 0.01 0.02 0.00 0.03 0.06 -0.01 3 6 -0.07 -0.20 0.04 -0.13 0.07 0.04 -0.07 -0.12 -0.04 4 6 -0.17 -0.04 -0.11 -0.11 0.07 0.14 0.08 0.10 0.03 5 6 0.02 0.04 0.05 0.03 -0.11 -0.11 0.01 -0.04 -0.01 6 6 0.01 0.01 0.00 0.09 -0.04 -0.04 0.00 -0.06 -0.02 7 1 0.22 0.11 0.05 -0.01 0.01 0.07 0.06 0.09 0.03 8 1 0.04 0.25 -0.32 -0.18 0.27 0.08 0.09 0.03 -0.16 9 1 -0.13 -0.09 0.05 0.01 -0.16 -0.08 -0.03 0.05 0.02 10 1 -0.12 -0.13 0.04 0.16 -0.29 0.04 -0.28 0.01 -0.08 11 1 0.00 -0.20 0.10 -0.25 0.24 -0.42 -0.20 -0.20 0.02 12 1 -0.28 0.14 -0.45 -0.01 0.07 -0.14 -0.11 0.12 0.44 13 1 0.02 0.19 0.06 0.12 0.18 0.28 -0.15 -0.22 -0.20 14 1 0.11 0.02 -0.07 0.09 -0.17 -0.07 -0.26 0.09 0.10 15 1 -0.21 -0.04 -0.17 0.34 0.03 0.11 0.35 0.20 -0.04 16 1 0.22 -0.13 0.01 -0.10 0.08 -0.01 -0.35 0.13 0.13 13 14 15 A A A Frequencies -- 1070.4750 1101.5575 1109.7797 Red. masses -- 2.2941 1.4161 1.2506 Frc consts -- 1.5489 1.0124 0.9075 IR Inten -- 1.2489 33.4562 89.9558 Raman Activ -- 6.6603 1.1410 0.4998 Depolar (P) -- 0.7491 0.1722 0.7390 Depolar (U) -- 0.8565 0.2938 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 2 6 -0.07 -0.04 0.00 -0.03 0.06 0.09 -0.04 0.04 0.05 3 6 0.20 -0.04 0.07 0.02 -0.02 -0.10 0.00 0.00 0.00 4 6 -0.18 0.13 -0.03 0.00 -0.03 0.09 0.00 0.00 0.00 5 6 0.01 -0.05 -0.04 0.00 0.00 -0.02 0.00 0.01 -0.01 6 6 0.05 -0.04 -0.04 -0.01 0.03 -0.06 0.02 -0.05 0.11 7 1 0.11 0.19 -0.05 -0.05 -0.16 -0.03 0.07 -0.07 -0.10 8 1 0.14 -0.40 0.15 0.26 -0.15 -0.46 0.14 -0.13 -0.17 9 1 0.16 0.22 -0.05 0.15 -0.36 -0.26 0.23 -0.23 -0.29 10 1 0.19 0.14 0.13 0.03 0.27 0.00 0.01 -0.02 0.00 11 1 0.17 -0.12 0.21 -0.07 -0.17 0.15 -0.01 0.01 -0.02 12 1 -0.23 0.17 -0.01 0.03 0.02 -0.11 0.02 -0.02 0.00 13 1 -0.35 0.27 -0.04 0.01 0.14 0.17 0.02 0.00 0.01 14 1 -0.03 -0.01 -0.08 0.03 -0.02 -0.02 -0.03 0.10 -0.23 15 1 0.30 0.07 0.05 0.09 -0.18 0.35 -0.10 0.17 -0.35 16 1 -0.13 0.06 0.03 0.06 -0.10 0.19 -0.12 0.30 -0.61 16 17 18 A A A Frequencies -- 1122.0741 1167.6921 1174.7133 Red. masses -- 1.3511 1.1691 1.2610 Frc consts -- 1.0022 0.9392 1.0252 IR Inten -- 30.4008 1.8313 1.2642 Raman Activ -- 2.7954 1.4934 4.8492 Depolar (P) -- 0.4713 0.7224 0.7450 Depolar (U) -- 0.6406 0.8388 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 -0.05 0.04 0.05 0.06 -0.03 -0.02 2 6 -0.06 0.04 0.04 0.03 -0.02 -0.03 -0.04 0.02 0.00 3 6 -0.03 0.02 0.10 0.00 -0.01 0.00 -0.03 0.00 0.02 4 6 0.02 0.02 -0.09 0.00 0.00 0.01 0.02 0.01 -0.02 5 6 0.00 0.00 0.03 0.01 -0.02 0.05 0.01 -0.06 0.07 6 6 -0.02 0.02 -0.04 0.00 0.01 -0.04 -0.02 0.05 -0.03 7 1 0.25 -0.03 -0.21 0.33 -0.35 -0.43 -0.07 0.34 0.24 8 1 0.06 -0.14 0.06 -0.24 0.25 0.27 0.14 -0.23 -0.04 9 1 0.40 -0.17 -0.43 0.08 -0.11 -0.11 0.04 0.21 0.02 10 1 -0.04 -0.29 -0.01 -0.09 0.00 -0.03 -0.13 -0.11 -0.05 11 1 0.04 0.18 -0.17 0.11 0.00 0.07 -0.13 0.03 -0.12 12 1 0.00 -0.03 0.11 -0.01 0.01 0.01 0.13 -0.11 0.10 13 1 -0.01 -0.16 -0.17 -0.06 0.06 0.01 -0.09 0.03 -0.05 14 1 0.05 -0.10 0.23 -0.11 0.21 -0.37 -0.02 0.20 -0.56 15 1 -0.03 0.01 -0.02 0.09 -0.12 0.27 -0.07 -0.23 0.33 16 1 0.07 -0.19 0.37 -0.05 0.07 -0.10 0.10 0.01 -0.16 19 20 21 A A A Frequencies -- 1205.9449 1269.8199 1354.5070 Red. masses -- 1.4245 1.8266 1.1714 Frc consts -- 1.2206 1.7353 1.2663 IR Inten -- 3.1467 2.9671 2.4862 Raman Activ -- 3.0029 2.1501 8.2668 Depolar (P) -- 0.7173 0.6008 0.6237 Depolar (U) -- 0.8354 0.7506 0.7683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.08 -0.10 -0.01 -0.06 -0.02 0.04 0.05 2 6 0.04 0.02 0.05 0.08 0.04 0.03 -0.01 -0.02 0.00 3 6 0.01 0.03 0.06 0.04 -0.07 0.08 0.02 0.00 -0.04 4 6 -0.02 -0.03 -0.08 0.02 0.14 -0.02 -0.02 0.04 -0.03 5 6 0.02 0.03 0.09 -0.01 -0.10 -0.05 0.02 -0.06 0.02 6 6 0.00 -0.04 -0.05 -0.01 0.07 0.04 -0.02 0.02 0.01 7 1 -0.33 -0.11 0.16 -0.22 -0.20 -0.02 0.08 -0.02 -0.06 8 1 0.01 0.14 -0.24 -0.04 0.31 -0.26 0.02 -0.07 0.03 9 1 -0.15 -0.25 0.08 -0.18 -0.28 0.09 0.00 0.03 0.01 10 1 0.27 -0.10 0.13 0.07 -0.09 0.09 0.45 0.20 0.20 11 1 0.25 0.16 0.01 0.03 -0.02 -0.01 -0.42 -0.12 -0.17 12 1 -0.21 0.13 -0.08 0.10 -0.02 0.29 -0.18 0.15 0.03 13 1 0.16 -0.14 -0.05 -0.26 0.03 -0.18 0.45 -0.41 -0.03 14 1 -0.28 0.30 -0.12 0.24 -0.23 -0.14 0.02 -0.01 -0.11 15 1 0.27 0.05 0.10 -0.30 -0.11 -0.01 -0.13 -0.03 -0.02 16 1 -0.25 0.09 0.07 0.29 -0.10 -0.08 0.05 -0.03 0.01 22 23 24 A A A Frequencies -- 1410.7298 1466.9562 1480.0944 Red. masses -- 1.2334 1.2638 1.2572 Frc consts -- 1.4462 1.6024 1.6227 IR Inten -- 1.2180 0.4284 1.5119 Raman Activ -- 11.9191 34.1121 23.1949 Depolar (P) -- 0.7500 0.4176 0.4890 Depolar (U) -- 0.8571 0.5892 0.6568 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 0.00 -0.01 0.00 -0.05 0.03 -0.07 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 -0.06 0.08 3 6 -0.04 0.02 -0.04 0.01 0.00 -0.01 -0.01 0.01 -0.02 4 6 0.04 0.02 0.05 -0.01 0.03 0.01 0.01 -0.01 0.02 5 6 0.01 -0.07 -0.04 0.04 0.07 0.04 0.01 0.00 -0.01 6 6 -0.03 0.03 0.02 -0.08 -0.08 -0.02 -0.01 0.00 0.00 7 1 -0.07 -0.07 0.08 -0.02 -0.02 0.01 0.41 0.72 -0.22 8 1 0.00 -0.07 0.07 -0.01 0.03 -0.02 0.01 -0.01 0.03 9 1 0.05 0.07 -0.04 0.00 0.03 0.00 -0.18 -0.37 0.14 10 1 -0.12 0.00 -0.08 -0.10 0.00 -0.05 -0.09 0.04 -0.05 11 1 0.51 0.13 0.23 0.07 0.00 0.04 0.05 0.05 -0.02 12 1 -0.53 0.46 0.04 0.06 -0.03 0.05 -0.11 0.10 -0.04 13 1 0.12 -0.13 0.02 0.15 -0.08 0.03 0.02 -0.02 0.02 14 1 0.04 -0.08 -0.07 0.76 -0.23 -0.31 0.03 -0.01 -0.01 15 1 -0.19 -0.08 0.02 0.01 0.00 -0.01 -0.03 -0.02 0.00 16 1 0.06 -0.02 -0.04 -0.41 0.08 0.14 -0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1493.2128 1517.6651 1613.3017 Red. masses -- 1.2772 1.3850 1.1828 Frc consts -- 1.6779 1.8796 1.8139 IR Inten -- 1.9341 5.4188 0.3322 Raman Activ -- 5.8464 6.3523 17.6633 Depolar (P) -- 0.6902 0.4640 0.5090 Depolar (U) -- 0.8167 0.6339 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.04 -0.02 -0.01 0.04 0.09 -0.03 2 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.02 3 6 -0.06 0.00 0.01 0.14 0.05 0.07 0.01 -0.03 0.02 4 6 0.11 -0.07 -0.02 0.02 -0.07 0.01 0.02 0.01 0.02 5 6 0.02 0.03 -0.02 0.03 -0.01 -0.01 -0.04 0.01 0.02 6 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 7 1 0.02 -0.02 0.00 -0.08 -0.10 -0.01 -0.17 -0.21 0.03 8 1 0.01 -0.06 0.04 -0.01 0.08 -0.07 0.14 -0.39 0.42 9 1 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.31 -0.39 0.06 10 1 0.48 0.02 0.24 -0.51 -0.10 -0.25 -0.14 0.07 -0.01 11 1 -0.19 0.01 -0.12 -0.50 -0.07 -0.26 -0.03 0.04 -0.13 12 1 -0.26 0.22 -0.04 -0.39 0.28 -0.12 0.03 0.05 -0.20 13 1 -0.56 0.35 -0.13 -0.01 0.05 0.04 -0.10 -0.17 -0.12 14 1 0.16 -0.04 -0.05 -0.03 0.02 0.01 0.12 -0.06 -0.07 15 1 -0.07 -0.05 0.02 -0.11 -0.06 0.00 0.25 0.15 0.02 16 1 -0.15 0.05 0.03 -0.09 0.03 0.03 0.20 -0.10 -0.10 28 29 30 A A A Frequencies -- 1618.5303 1644.5887 1660.5739 Red. masses -- 1.1977 1.0788 1.0899 Frc consts -- 1.8486 1.7191 1.7707 IR Inten -- 3.4172 7.2572 14.7797 Raman Activ -- 17.3297 13.3369 11.3160 Depolar (P) -- 0.6538 0.6915 0.6544 Depolar (U) -- 0.7906 0.8176 0.7911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 0.00 0.01 0.00 -0.01 -0.03 0.01 2 6 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 3 6 0.01 0.03 -0.01 0.00 0.07 -0.03 0.00 -0.01 0.01 4 6 0.04 -0.02 0.00 0.00 0.02 0.02 0.00 0.03 0.07 5 6 -0.10 0.02 0.03 0.01 0.00 0.00 0.02 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.08 0.11 -0.02 0.00 0.01 -0.01 0.04 0.05 0.00 8 1 -0.07 0.20 -0.21 0.04 -0.07 0.08 -0.05 0.13 -0.14 9 1 0.15 0.20 -0.03 -0.08 -0.09 0.01 0.11 0.15 -0.02 10 1 0.05 -0.09 -0.02 0.18 -0.64 -0.14 -0.03 0.14 0.03 11 1 -0.06 -0.05 0.07 -0.20 -0.34 0.54 0.07 0.09 -0.10 12 1 -0.15 0.13 -0.03 0.06 0.02 -0.16 0.18 0.08 -0.62 13 1 -0.01 -0.05 -0.04 -0.07 -0.14 -0.08 -0.32 -0.47 -0.31 14 1 0.20 -0.12 -0.11 -0.01 0.01 0.00 -0.03 0.03 0.00 15 1 0.53 0.32 0.05 -0.06 -0.04 0.00 -0.08 -0.05 0.00 16 1 0.45 -0.23 -0.22 -0.05 0.03 0.02 -0.07 0.04 0.03 31 32 33 A A A Frequencies -- 1854.6585 1857.6274 3181.4763 Red. masses -- 3.9688 3.8458 1.0646 Frc consts -- 8.0434 7.8190 6.3489 IR Inten -- 10.5956 5.7547 24.7939 Raman Activ -- 13.3053 23.7636 99.0346 Depolar (P) -- 0.3150 0.0638 0.2607 Depolar (U) -- 0.4791 0.1199 0.4136 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 -0.06 0.10 0.30 -0.14 0.00 0.00 0.00 2 6 -0.03 -0.11 0.06 -0.07 -0.27 0.15 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 -0.03 0.02 0.02 -0.07 -0.01 4 6 -0.04 0.01 0.01 0.02 0.01 0.00 0.01 0.01 0.01 5 6 0.34 -0.02 -0.09 -0.14 0.01 0.04 0.00 0.00 0.00 6 6 -0.32 -0.02 0.06 0.13 0.00 -0.03 0.00 0.00 0.00 7 1 -0.12 -0.09 -0.03 -0.29 -0.22 -0.07 0.03 -0.02 0.03 8 1 -0.11 0.05 -0.13 -0.27 0.13 -0.32 0.00 0.00 0.00 9 1 0.17 0.12 0.04 0.39 0.29 0.09 0.00 0.00 0.00 10 1 -0.03 -0.08 -0.02 -0.12 -0.16 -0.07 0.14 0.07 -0.31 11 1 -0.05 -0.04 0.03 -0.12 -0.09 0.03 -0.34 0.74 0.40 12 1 0.14 -0.10 -0.04 -0.01 0.01 0.03 -0.11 -0.14 -0.04 13 1 -0.08 0.08 0.02 0.01 -0.05 -0.03 0.04 0.04 -0.08 14 1 -0.18 0.26 0.18 0.09 -0.11 -0.08 0.00 0.01 0.00 15 1 0.21 0.36 0.14 -0.08 -0.14 -0.06 0.00 0.00 0.00 16 1 0.25 -0.35 -0.24 -0.11 0.14 0.10 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3205.4188 3222.0849 3243.3742 Red. masses -- 1.0641 1.0905 1.1014 Frc consts -- 6.4418 6.6701 6.8262 IR Inten -- 10.4298 32.9723 24.9364 Raman Activ -- 126.6980 68.6344 43.5428 Depolar (P) -- 0.1896 0.6623 0.6161 Depolar (U) -- 0.3187 0.7968 0.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.04 -0.01 -0.07 -0.01 -0.01 0.02 4 6 0.00 0.00 0.06 -0.02 -0.02 -0.02 -0.05 -0.07 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 -0.03 -0.03 0.01 -0.03 0.02 -0.01 0.02 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.01 0.02 10 1 -0.17 -0.12 0.39 -0.29 -0.21 0.69 0.10 0.07 -0.25 11 1 0.01 0.00 -0.01 -0.14 0.34 0.15 0.00 -0.01 0.00 12 1 -0.26 -0.34 -0.08 0.26 0.34 0.10 0.45 0.58 0.18 13 1 0.30 0.30 -0.66 -0.08 -0.08 0.17 0.21 0.20 -0.50 14 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.07 -0.02 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 16 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 3304.0734 3307.9567 3327.5370 Red. masses -- 1.0797 1.0613 1.0730 Frc consts -- 6.9448 6.8421 7.0000 IR Inten -- 21.3657 12.1703 6.3736 Raman Activ -- 58.8067 70.8880 139.1387 Depolar (P) -- 0.5976 0.0993 0.1314 Depolar (U) -- 0.7481 0.1806 0.2322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.06 0.00 0.00 0.00 -0.02 0.02 -0.03 2 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.06 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.07 0.01 -0.01 0.00 0.00 0.00 7 1 0.57 -0.25 0.65 0.03 -0.01 0.03 0.24 -0.10 0.27 8 1 -0.30 -0.21 -0.08 -0.01 -0.01 0.00 0.52 0.36 0.14 9 1 0.11 -0.05 0.13 0.00 0.00 0.00 -0.39 0.21 -0.48 10 1 -0.03 -0.02 0.06 0.00 0.00 0.01 -0.01 -0.01 0.03 11 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 12 1 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 -0.01 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 14 1 0.01 0.01 0.00 -0.09 -0.14 -0.05 -0.03 -0.05 -0.02 15 1 0.02 -0.02 -0.02 -0.31 0.46 0.31 0.00 0.00 0.00 16 1 0.02 0.03 0.01 -0.39 -0.60 -0.22 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 3338.3659 3384.8350 3394.4447 Red. masses -- 1.0933 1.1130 1.1134 Frc consts -- 7.1791 7.5131 7.5586 IR Inten -- 4.2593 23.6952 23.5829 Raman Activ -- 79.4124 63.0516 54.5048 Depolar (P) -- 0.3170 0.5518 0.6801 Depolar (U) -- 0.4814 0.7111 0.8096 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 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.06 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 -0.05 -0.06 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.01 0.08 0.04 0.00 0.00 0.00 7 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.08 -0.04 0.09 8 1 0.05 0.04 0.01 -0.02 -0.02 -0.01 0.52 0.38 0.13 9 1 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.43 -0.25 0.54 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.05 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 13 1 0.02 0.01 -0.04 -0.01 0.00 0.01 -0.01 -0.01 0.02 14 1 0.47 0.75 0.28 -0.14 -0.23 -0.08 -0.02 -0.03 -0.01 15 1 0.06 -0.08 -0.05 0.39 -0.54 -0.37 0.01 -0.01 -0.01 16 1 -0.17 -0.25 -0.09 -0.32 -0.45 -0.16 -0.01 -0.01 0.00 ------------------- - 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 -- 244.86897 921.482571038.37200 X 0.99997 0.00776 0.00040 Y -0.00776 0.99997 -0.00012 Z -0.00040 0.00012 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35371 0.09399 0.08341 Rotational constants (GHZ): 7.37023 1.95852 1.73805 Zero-point vibrational energy 402439.0 (Joules/Mol) 96.18524 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.67 172.71 195.77 394.34 506.94 (Kelvin) 683.14 849.67 897.52 1062.24 1234.90 1296.02 1480.52 1540.17 1584.89 1596.72 1614.41 1680.05 1690.15 1735.08 1826.99 1948.83 2029.72 2110.62 2129.52 2148.40 2183.58 2321.18 2328.70 2366.19 2389.19 2668.44 2672.71 4577.43 4611.88 4635.86 4666.49 4753.82 4759.41 4787.58 4803.16 4870.02 4883.84 Zero-point correction= 0.153281 (Hartree/Particle) Thermal correction to Energy= 0.160084 Thermal correction to Enthalpy= 0.161028 Thermal correction to Gibbs Free Energy= 0.122337 Sum of electronic and zero-point Energies= -231.536335 Sum of electronic and thermal Energies= -231.529532 Sum of electronic and thermal Enthalpies= -231.528588 Sum of electronic and thermal Free Energies= -231.567279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.454 23.265 81.432 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.952 Vibrational 98.677 17.303 15.351 Vibration 1 0.600 1.962 3.881 Vibration 2 0.609 1.933 3.100 Vibration 3 0.614 1.917 2.858 Vibration 4 0.676 1.721 1.570 Vibration 5 0.729 1.570 1.156 Vibration 6 0.832 1.306 0.724 Vibration 7 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.535744D-56 -56.271043 -129.568865 Total V=0 0.171058D+15 14.233143 32.773023 Vib (Bot) 0.105786D-68 -68.975574 -158.822127 Vib (Bot) 1 0.256143D+01 0.408483 0.940567 Vib (Bot) 2 0.170236D+01 0.231051 0.532015 Vib (Bot) 3 0.149596D+01 0.174920 0.402769 Vib (Bot) 4 0.703650D+00 -0.152643 -0.351474 Vib (Bot) 5 0.522835D+00 -0.281635 -0.648489 Vib (Bot) 6 0.353809D+00 -0.451231 -1.038998 Vib (Bot) 7 0.255302D+00 -0.592945 -1.365307 Vib (V=0) 0.337763D+02 1.528612 3.519760 Vib (V=0) 1 0.310978D+01 0.492730 1.134552 Vib (V=0) 2 0.227427D+01 0.356842 0.821658 Vib (V=0) 3 0.207731D+01 0.317501 0.731073 Vib (V=0) 4 0.136321D+01 0.134561 0.309839 Vib (V=0) 5 0.122343D+01 0.087581 0.201662 Vib (V=0) 6 0.111252D+01 0.046308 0.106628 Vib (V=0) 7 0.106141D+01 0.025882 0.059597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.173274D+06 5.238733 12.062629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000235 0.000001855 0.000003900 2 6 -0.000000488 -0.000003655 0.000000578 3 6 0.000001352 -0.000007003 -0.000006749 4 6 0.000003512 0.000013300 -0.000000028 5 6 -0.000006854 -0.000002412 0.000004911 6 6 0.000001020 -0.000000603 -0.000004097 7 1 0.000002229 0.000000517 -0.000001682 8 1 -0.000000431 0.000000112 -0.000001439 9 1 -0.000000988 0.000000147 -0.000001033 10 1 -0.000001478 0.000003060 0.000001824 11 1 0.000000201 -0.000001464 0.000000362 12 1 -0.000001023 -0.000001766 0.000000111 13 1 -0.000000480 -0.000001466 0.000002365 14 1 -0.000000198 0.000000768 0.000000431 15 1 0.000001922 -0.000000285 -0.000000740 16 1 0.000001469 -0.000001104 0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013300 RMS 0.000003113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007614 RMS 0.000001946 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 --- 0.00158 0.00200 0.00746 0.02472 0.02488 Eigenvalues --- 0.03605 0.03705 0.04612 0.05169 0.05208 Eigenvalues --- 0.05246 0.05280 0.05532 0.08992 0.09858 Eigenvalues --- 0.12696 0.12788 0.13090 0.13795 0.14151 Eigenvalues --- 0.15197 0.15805 0.16335 0.20045 0.21307 Eigenvalues --- 0.23742 0.26465 0.30044 0.32944 0.35790 Eigenvalues --- 0.36222 0.36986 0.37653 0.37879 0.38857 Eigenvalues --- 0.39418 0.39653 0.39859 0.39930 0.40985 Eigenvalues --- 0.73747 0.742071000.000001000.000001000.00000 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= 69.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48815 0.00000 0.00000 0.00000 0.00000 2.48814 R2 2.86411 0.00000 0.00000 -0.00001 -0.00001 2.86410 R3 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R4 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R5 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R6 2.92095 0.00001 0.00000 0.00004 0.00004 2.92098 R7 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R8 2.05615 0.00000 0.00000 0.00000 0.00000 2.05616 R9 2.85479 0.00000 0.00000 -0.00002 -0.00002 2.85478 R10 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R11 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R12 2.48758 -0.00001 0.00000 -0.00001 -0.00001 2.48757 R13 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.22051 0.00000 0.00000 0.00001 0.00001 2.22052 A2 2.06994 0.00000 0.00000 -0.00002 -0.00002 2.06991 A3 1.99241 0.00000 0.00000 0.00001 0.00001 1.99242 A4 2.11415 0.00000 0.00000 -0.00001 -0.00001 2.11414 A5 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A6 2.02346 0.00000 0.00000 0.00001 0.00001 2.02346 A7 2.02189 0.00000 0.00000 0.00001 0.00001 2.02190 A8 1.89859 0.00000 0.00000 0.00002 0.00002 1.89861 A9 1.88197 0.00000 0.00000 0.00000 0.00000 1.88197 A10 1.89341 0.00000 0.00000 -0.00004 -0.00004 1.89337 A11 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A12 1.85962 0.00000 0.00000 0.00001 0.00001 1.85963 A13 1.95431 0.00000 0.00000 -0.00001 -0.00001 1.95429 A14 1.89671 0.00000 0.00000 -0.00003 -0.00003 1.89668 A15 1.91080 0.00000 0.00000 0.00001 0.00001 1.91081 A16 1.90616 0.00000 0.00000 0.00000 0.00000 1.90616 A17 1.92467 0.00000 0.00000 0.00003 0.00003 1.92471 A18 1.86901 0.00000 0.00000 0.00000 0.00000 1.86900 A19 2.16970 0.00000 0.00000 0.00002 0.00002 2.16972 A20 2.02280 0.00000 0.00000 0.00000 0.00000 2.02280 A21 2.09053 0.00000 0.00000 -0.00001 -0.00001 2.09052 A22 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A23 2.12886 0.00000 0.00000 -0.00001 -0.00001 2.12885 A24 2.02910 0.00000 0.00000 0.00002 0.00002 2.02912 D1 3.11448 0.00000 0.00000 0.00002 0.00002 3.11450 D2 -0.02431 0.00000 0.00000 -0.00001 -0.00001 -0.02432 D3 0.00236 0.00000 0.00000 0.00001 0.00001 0.00238 D4 -3.13642 0.00000 0.00000 -0.00002 -0.00002 -3.13644 D5 0.24786 0.00000 0.00000 -0.00008 -0.00008 0.24778 D6 2.38532 0.00000 0.00000 -0.00011 -0.00011 2.38521 D7 -1.88767 0.00000 0.00000 -0.00009 -0.00009 -1.88776 D8 -2.92210 0.00000 0.00000 -0.00007 -0.00007 -2.92217 D9 -0.78464 0.00000 0.00000 -0.00010 -0.00010 -0.78474 D10 1.22556 0.00000 0.00000 -0.00008 -0.00008 1.22548 D11 1.24065 0.00000 0.00000 0.00004 0.00004 1.24069 D12 -2.93542 0.00000 0.00000 0.00002 0.00002 -2.93540 D13 -0.89952 0.00000 0.00000 0.00001 0.00001 -0.89952 D14 -0.89956 0.00000 0.00000 0.00005 0.00005 -0.89951 D15 1.20756 0.00000 0.00000 0.00002 0.00002 1.20758 D16 -3.03972 0.00000 0.00000 0.00001 0.00001 -3.03971 D17 -2.91758 0.00000 0.00000 0.00006 0.00006 -2.91752 D18 -0.81046 0.00000 0.00000 0.00004 0.00004 -0.81043 D19 1.22544 0.00000 0.00000 0.00002 0.00002 1.22546 D20 2.11452 0.00000 0.00000 0.00004 0.00004 2.11456 D21 -1.00830 0.00000 0.00000 0.00003 0.00003 -1.00828 D22 0.01290 0.00000 0.00000 0.00008 0.00008 0.01298 D23 -3.10993 0.00000 0.00000 0.00007 0.00007 -3.10986 D24 -2.03640 0.00000 0.00000 0.00006 0.00006 -2.03634 D25 1.12395 0.00000 0.00000 0.00006 0.00006 1.12401 D26 -3.12927 0.00000 0.00000 -0.00001 -0.00001 -3.12928 D27 0.01347 0.00000 0.00000 0.00002 0.00002 0.01349 D28 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13562 0.00000 0.00000 0.00002 0.00002 3.13564 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-8.389811D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5156 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0727 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5457 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5107 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0845 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2257 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5987 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.1565 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1317 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.9325 -DE/DX = 0.0 ! ! A6 A(8,2,9) 115.9356 -DE/DX = 0.0 ! ! A7 A(1,3,4) 115.8456 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.7813 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.8288 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.4844 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9685 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.5486 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9735 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.6734 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4806 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.2149 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.2757 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.0862 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.3148 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.8979 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.7787 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7665 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9744 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.259 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 178.4465 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -1.3927 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.1355 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.7037 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 14.2011 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 136.6688 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -108.1555 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -167.4241 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -44.9564 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 70.2193 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 71.0838 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -168.1874 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -51.5387 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -51.5407 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 69.1881 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -174.1633 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -167.165 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -46.4362 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 70.2125 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 121.1533 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -57.7716 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 0.7391 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -178.1858 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -116.6773 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 64.3978 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.2938 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.772 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4081 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.6578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Gauche_5_HF_OPTFREQ_kg a08||0,1|C,-0.3308303131,-3.9925653642,-2.3581081056|C,0.7841219029,-3 .3016282539,-2.4725936985|C,-1.3533702949,-3.9049565162,-1.2428296339| C,-1.2327231905,-2.676104213,-0.3130187767|C,-1.6412463485,-1.39875579 39,-1.008488432|C,-2.6107667604,-0.608146336,-0.598855713|H,-0.5608831 663,-4.7281749048,-3.1100951076|H,1.4536059395,-3.4609237191,-3.296358 8165|H,1.0836506658,-2.5558813123,-1.762024652|H,-2.3475785218,-3.9103 218711,-1.678938194|H,-1.2724058708,-4.8103023203,-0.644757599|H,-1.86 89287823,-2.8310094299,0.5514673177|H,-0.2133994925,-2.5965702727,0.05 13336813|H,-1.096522248,-1.1562016302,-1.9025666702|H,-2.8743814862,0. 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