Entering Link 1 = C:\G03W\l1.exe PID= 2388. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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_3_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_3_HF_OPTFREQ_kga08 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60467 -3.94755 -2.47674 C -1.14583 -3.98814 -3.70252 C -1.4072 -3.92529 -1.19998 C -1.10665 -2.67747 -0.35631 C -1.55737 -1.41722 -1.05158 C -2.56497 -0.64486 -0.62134 H 0.49422 -3.9298 -2.37815 H -0.51165 -4.00444 -4.60255 H -2.23603 -4.00749 -3.84886 H -2.50027 -3.97877 -1.4129 H -1.14235 -4.8418 -0.62021 H -1.62551 -2.77298 0.62668 H -0.01609 -2.60297 -0.13641 H -1.0193 -1.13046 -1.97111 H -2.85686 0.26512 -1.168 H -3.13189 -0.89568 0.28753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3405 estimate D2E/DX2 ! ! R2 R(1,3) 1.5082 estimate D2E/DX2 ! ! R3 R(1,7) 1.1034 estimate D2E/DX2 ! ! R4 R(2,8) 1.1011 estimate D2E/DX2 ! ! R5 R(2,9) 1.1002 estimate D2E/DX2 ! ! R6 R(3,4) 1.536 estimate D2E/DX2 ! ! R7 R(3,10) 1.1149 estimate D2E/DX2 ! ! R8 R(3,11) 1.1164 estimate D2E/DX2 ! ! R9 R(4,5) 1.5082 estimate D2E/DX2 ! ! R10 R(4,12) 1.1156 estimate D2E/DX2 ! ! R11 R(4,13) 1.115 estimate D2E/DX2 ! ! R12 R(5,6) 1.3405 estimate D2E/DX2 ! ! R13 R(5,14) 1.1033 estimate D2E/DX2 ! ! R14 R(6,15) 1.101 estimate D2E/DX2 ! ! R15 R(6,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.0358 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.9609 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.0032 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.0207 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4807 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.4986 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.8921 estimate D2E/DX2 ! ! A8 A(1,3,10) 111.0584 estimate D2E/DX2 ! ! A9 A(1,3,11) 107.5346 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.6163 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.5895 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.0014 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.5394 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.8698 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.7322 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.7992 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.1099 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.6687 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.9257 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.1051 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.9682 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.0744 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.4078 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5177 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.9025 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.0323 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.0393 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 179.9742 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -121.0986 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 1.7503 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 118.5097 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 58.9585 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -178.1926 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -61.4332 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 65.6558 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -173.0292 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -56.0615 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.0082 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 63.3069 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.7255 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -175.158 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -53.8429 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 63.1247 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 112.2618 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -67.3785 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -8.5115 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 171.8483 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -125.0867 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 55.273 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.822 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0559 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1881 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.6899 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 -0.604665 -3.947547 -2.476743 2 6 0 -1.145828 -3.988141 -3.702517 3 6 0 -1.407200 -3.925285 -1.199983 4 6 0 -1.106646 -2.677467 -0.356309 5 6 0 -1.557372 -1.417218 -1.051578 6 6 0 -2.564973 -0.644856 -0.621339 7 1 0 0.494224 -3.929797 -2.378151 8 1 0 -0.511654 -4.004438 -4.602554 9 1 0 -2.236030 -4.007487 -3.848864 10 1 0 -2.500273 -3.978770 -1.412900 11 1 0 -1.142346 -4.841804 -0.620209 12 1 0 -1.625508 -2.772980 0.626676 13 1 0 -0.016094 -2.602970 -0.136405 14 1 0 -1.019295 -1.130460 -1.971112 15 1 0 -2.856859 0.265124 -1.168001 16 1 0 -3.131890 -0.895679 0.287533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340532 0.000000 3 C 1.508202 2.516931 0.000000 4 C 2.522167 3.593955 1.535958 0.000000 5 C 3.056356 3.715709 2.516938 1.508238 0.000000 6 C 4.265337 4.762897 3.526540 2.515644 1.340488 7 H 1.103446 2.108820 2.236853 2.866873 3.504554 8 H 2.128605 1.101140 3.519340 4.488370 4.516267 9 H 2.132524 1.100151 2.776740 3.904152 3.872322 10 H 2.173952 2.660255 1.114900 2.179901 2.753391 11 H 2.129675 3.198339 1.116375 2.180659 3.476509 12 H 3.471734 4.522015 2.170748 1.115616 2.158534 13 H 2.762514 3.989004 2.194286 1.114994 2.149206 14 H 2.891982 3.343668 2.925091 2.237957 1.103313 15 H 4.952957 5.238479 4.434192 3.518655 2.128966 16 H 4.831354 5.424782 3.790221 2.773250 2.131743 6 7 8 9 10 6 C 0.000000 7 H 4.820364 0.000000 8 H 5.599373 2.442403 0.000000 9 H 4.672516 3.102148 1.881895 0.000000 10 H 3.427205 3.146605 3.758877 2.450422 0.000000 11 H 4.431506 2.569140 4.118012 3.509479 1.793642 12 H 2.639895 3.854929 5.486529 4.682649 2.525671 13 H 3.250562 2.654490 4.707035 4.547872 3.113424 14 H 2.108748 3.208225 3.929623 3.644678 3.258491 15 H 1.100954 5.503779 5.960310 5.082092 4.265884 16 H 1.100162 5.427748 6.359479 5.253160 3.577130 11 12 13 14 15 11 H 0.000000 12 H 2.463372 0.000000 13 H 2.552428 1.789248 0.000000 14 H 3.951475 3.132709 2.557508 0.000000 15 H 5.414826 3.737267 4.166545 2.443212 0.000000 16 H 4.511561 2.430733 3.578093 3.101557 1.881936 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 1.664013 0.135644 -0.296060 2 6 0 2.276814 -0.970310 0.149327 3 6 0 0.632403 0.904262 0.491138 4 6 0 -0.708803 0.989563 -0.252540 5 6 0 -1.348773 -0.368421 -0.397790 6 6 0 -2.479588 -0.732835 0.222991 7 1 0 1.919275 0.521243 -1.297932 8 1 0 3.024920 -1.492074 -0.467608 9 1 0 2.054329 -1.390401 1.141474 10 1 0 0.474626 0.448909 1.496505 11 1 0 1.033993 1.932473 0.657876 12 1 0 -1.390549 1.670391 0.309862 13 1 0 -0.571489 1.438443 -1.263907 14 1 0 -0.840604 -1.096121 -1.053165 15 1 0 -2.904551 -1.739084 0.085258 16 1 0 -3.016346 -0.041205 0.889245 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6719925 1.9583854 1.6857910 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 216.2840895674 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) = -231.685182080 A.U. after 12 cycles Convg = 0.3159D-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 -- -11.18013 -11.17645 -11.17615 -11.17584 -11.16744 Alpha occ. eigenvalues -- -11.16436 -1.09677 -1.04104 -0.96931 -0.85785 Alpha occ. eigenvalues -- -0.75969 -0.73625 -0.64566 -0.62672 -0.59296 Alpha occ. eigenvalues -- -0.59121 -0.54677 -0.51376 -0.50258 -0.47244 Alpha occ. eigenvalues -- -0.46175 -0.36321 -0.34938 Alpha virt. eigenvalues -- 0.18258 0.18591 0.28388 0.28869 0.29645 Alpha virt. eigenvalues -- 0.30165 0.32541 0.35071 0.35484 0.36525 Alpha virt. eigenvalues -- 0.37503 0.38067 0.44359 0.50019 0.52309 Alpha virt. eigenvalues -- 0.58918 0.59640 0.87225 0.89383 0.95102 Alpha virt. eigenvalues -- 0.95600 0.97015 1.01198 1.02869 1.03824 Alpha virt. eigenvalues -- 1.08939 1.09689 1.10539 1.10873 1.14100 Alpha virt. eigenvalues -- 1.17357 1.18039 1.27065 1.29704 1.32533 Alpha virt. eigenvalues -- 1.32820 1.36126 1.37072 1.38032 1.40155 Alpha virt. eigenvalues -- 1.41811 1.53106 1.59960 1.63553 1.63709 Alpha virt. eigenvalues -- 1.74627 1.76033 1.99121 2.08792 2.32286 Alpha virt. eigenvalues -- 2.47893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300505 0.536386 0.263458 -0.095108 -0.000450 0.000168 2 C 0.536386 5.201719 -0.078675 0.000880 0.000473 0.000046 3 C 0.263458 -0.078675 5.462482 0.239129 -0.097447 0.000726 4 C -0.095108 0.000880 0.239129 5.469559 0.260433 -0.079923 5 C -0.000450 0.000473 -0.097447 0.260433 5.299315 0.537238 6 C 0.000168 0.000046 0.000726 -0.079923 0.537238 5.204569 7 H 0.394806 -0.039085 -0.037976 0.000015 0.000172 0.000001 8 H -0.050372 0.392014 0.002430 -0.000071 0.000004 0.000000 9 H -0.052408 0.395976 -0.001298 0.000005 0.000057 0.000005 10 H -0.045628 0.001521 0.389199 -0.041211 -0.000431 0.001178 11 H -0.051522 0.000758 0.384005 -0.043899 0.004224 -0.000030 12 H 0.003698 -0.000051 -0.039594 0.392694 -0.048725 0.001180 13 H -0.001041 0.000127 -0.045273 0.384319 -0.047909 0.001156 14 H 0.003424 0.000910 -0.000860 -0.036775 0.393025 -0.038322 15 H 0.000001 0.000000 -0.000067 0.002435 -0.049882 0.392746 16 H -0.000001 0.000000 0.000026 -0.001336 -0.053415 0.396056 7 8 9 10 11 12 1 C 0.394806 -0.050372 -0.052408 -0.045628 -0.051522 0.003698 2 C -0.039085 0.392014 0.395976 0.001521 0.000758 -0.000051 3 C -0.037976 0.002430 -0.001298 0.389199 0.384005 -0.039594 4 C 0.000015 -0.000071 0.000005 -0.041211 -0.043899 0.392694 5 C 0.000172 0.000004 0.000057 -0.000431 0.004224 -0.048725 6 C 0.000001 0.000000 0.000005 0.001178 -0.000030 0.001180 7 H 0.461477 -0.001758 0.002001 0.001880 -0.000459 -0.000031 8 H -0.001758 0.472372 -0.019840 0.000065 -0.000064 0.000000 9 H 0.002001 -0.019840 0.467039 0.002163 0.000058 0.000000 10 H 0.001880 0.000065 0.002163 0.490878 -0.021378 -0.001037 11 H -0.000459 -0.000064 0.000058 -0.021378 0.515410 -0.002186 12 H -0.000031 0.000000 0.000000 -0.001037 -0.002186 0.498540 13 H 0.001771 0.000001 0.000004 0.002796 -0.000714 -0.022490 14 H 0.000067 0.000022 0.000016 0.000218 -0.000003 0.001921 15 H 0.000000 0.000000 0.000000 -0.000012 0.000001 0.000066 16 H 0.000000 0.000000 0.000000 0.000080 -0.000002 0.002336 13 14 15 16 1 C -0.001041 0.003424 0.000001 -0.000001 2 C 0.000127 0.000910 0.000000 0.000000 3 C -0.045273 -0.000860 -0.000067 0.000026 4 C 0.384319 -0.036775 0.002435 -0.001336 5 C -0.047909 0.393025 -0.049882 -0.053415 6 C 0.001156 -0.038322 0.392746 0.396056 7 H 0.001771 0.000067 0.000000 0.000000 8 H 0.000001 0.000022 0.000000 0.000000 9 H 0.000004 0.000016 0.000000 0.000000 10 H 0.002796 0.000218 -0.000012 0.000080 11 H -0.000714 -0.000003 0.000001 -0.000002 12 H -0.022490 0.001921 0.000066 0.002336 13 H 0.516449 -0.000505 -0.000060 0.000055 14 H -0.000505 0.446818 -0.001681 0.001963 15 H -0.000060 -0.001681 0.471064 -0.020165 16 H 0.000055 0.001963 -0.020165 0.474966 Mulliken atomic charges: 1 1 C -0.205915 2 C -0.413001 3 C -0.440264 4 C -0.451147 5 C -0.196683 6 C -0.416793 7 H 0.217118 8 H 0.205197 9 H 0.206222 10 H 0.219719 11 H 0.215801 12 H 0.213678 13 H 0.211313 14 H 0.229762 15 H 0.205555 16 H 0.199439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011203 2 C -0.001583 3 C -0.004744 4 C -0.026156 5 C 0.033079 6 C -0.011799 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): = 769.5422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1274 Y= 0.2951 Z= -0.0652 Tot= 0.3280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7387 YY= -38.0079 ZZ= -38.7354 XY= -0.6684 XZ= -2.2712 YZ= 0.0591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5780 YY= 1.1527 ZZ= 0.4253 XY= -0.6684 XZ= -2.2712 YZ= 0.0591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7347 YYY= -0.3614 ZZZ= -0.1468 XYY= -0.4203 XXY= -5.7625 XXZ= 1.6259 XZZ= 3.2354 YZZ= 0.5045 YYZ= -0.2849 XYZ= -2.1588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8911 YYYY= -220.7418 ZZZZ= -97.5354 XXXY= -9.3918 XXXZ= -32.3874 YYYX= 3.9598 YYYZ= 2.0483 ZZZX= -3.2701 ZZZY= -2.6572 XXYY= -147.4880 XXZZ= -142.4407 YYZZ= -52.7697 XXYZ= 2.3232 YYXZ= 0.8586 ZZXY= -3.3877 N-N= 2.162840895674D+02 E-N=-9.703701439718D+02 KE= 2.307670515482D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913489 -0.000710567 -0.030761828 2 6 0.008738357 0.000595575 0.010506985 3 6 -0.007198910 -0.023345345 0.002950038 4 6 0.006229950 0.005290397 0.024197781 5 6 -0.015477553 0.025029547 -0.002708726 6 6 0.010571771 -0.006806818 -0.006449590 7 1 -0.018606145 -0.000256313 0.000648852 8 1 -0.012857786 0.000050718 0.014921662 9 1 0.018658271 0.000499972 0.001460130 10 1 0.020679851 0.002189028 0.002264465 11 1 -0.005089208 0.016165532 -0.006721803 12 1 0.008989774 0.003088262 -0.017489619 13 1 -0.017219719 -0.004163135 -0.004972133 14 1 -0.009107266 -0.007089841 0.016325264 15 1 0.003713028 -0.016105551 0.010813703 16 1 0.008889073 0.005568539 -0.014985183 ------------------------------------------------------------------- Cartesian Forces: Max 0.030761828 RMS 0.012230466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030821108 RMS 0.009186552 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 --- 0.00290 0.00657 0.00657 0.01563 0.01564 Eigenvalues --- 0.02875 0.02875 0.02876 0.02876 0.04130 Eigenvalues --- 0.04162 0.05389 0.05407 0.09228 0.09268 Eigenvalues --- 0.12734 0.12767 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21915 0.21937 Eigenvalues --- 0.22000 0.22000 0.28880 0.31528 0.31532 Eigenvalues --- 0.31934 0.32013 0.32077 0.32087 0.33304 Eigenvalues --- 0.33318 0.33556 0.33577 0.33664 0.33665 Eigenvalues --- 0.57086 0.570961000.000001000.000001000.00000 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=-1.50149395D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03078004 RMS(Int)= 0.00026690 Iteration 2 RMS(Cart)= 0.00038581 RMS(Int)= 0.00005990 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53324 -0.03049 0.00000 -0.05204 -0.05204 2.48120 R2 2.85009 0.00008 0.00000 0.00023 0.00023 2.85032 R3 2.08521 -0.01848 0.00000 -0.05308 -0.05308 2.03213 R4 2.08085 -0.01960 0.00000 -0.05591 -0.05591 2.02494 R5 2.07898 -0.01869 0.00000 -0.05315 -0.05315 2.02583 R6 2.90254 0.00584 0.00000 0.01922 0.01922 2.92176 R7 2.10686 -0.02081 0.00000 -0.06196 -0.06196 2.04489 R8 2.10964 -0.01797 0.00000 -0.05374 -0.05374 2.05590 R9 2.85016 -0.00046 0.00000 -0.00140 -0.00140 2.84876 R10 2.10821 -0.01986 0.00000 -0.05925 -0.05925 2.04896 R11 2.10703 -0.01810 0.00000 -0.05391 -0.05391 2.05313 R12 2.53316 -0.03082 0.00000 -0.05260 -0.05260 2.48056 R13 2.08496 -0.01989 0.00000 -0.05712 -0.05712 2.02784 R14 2.08050 -0.01967 0.00000 -0.05606 -0.05606 2.02444 R15 2.07900 -0.01823 0.00000 -0.05184 -0.05184 2.02716 A1 2.16483 0.00449 0.00000 0.01911 0.01911 2.18394 A2 2.07626 0.00016 0.00000 0.00420 0.00420 2.08046 A3 2.04209 -0.00465 0.00000 -0.02331 -0.02331 2.01878 A4 2.11221 0.00195 0.00000 0.01115 0.01115 2.12336 A5 2.12024 0.00010 0.00000 0.00055 0.00055 2.12078 A6 2.05074 -0.00205 0.00000 -0.01170 -0.01170 2.03904 A7 1.95289 0.00336 0.00000 0.01413 0.01409 1.96698 A8 1.93834 -0.00255 0.00000 -0.01928 -0.01920 1.91914 A9 1.87683 0.00166 0.00000 0.02316 0.02322 1.90005 A10 1.91317 -0.00068 0.00000 -0.00894 -0.00896 1.90421 A11 1.91270 -0.00295 0.00000 -0.01438 -0.01462 1.89808 A12 1.86753 0.00105 0.00000 0.00540 0.00540 1.87293 A13 1.94673 0.00246 0.00000 0.01029 0.01026 1.95699 A14 1.90014 0.00147 0.00000 0.01381 0.01383 1.91396 A15 1.93264 -0.00427 0.00000 -0.03183 -0.03178 1.90087 A16 1.91636 -0.00225 0.00000 -0.00927 -0.00938 1.90698 A17 1.90433 0.00164 0.00000 0.01190 0.01196 1.91628 A18 1.86172 0.00084 0.00000 0.00475 0.00484 1.86656 A19 2.16291 0.00215 0.00000 0.00913 0.00910 2.17201 A20 2.04387 -0.00303 0.00000 -0.01575 -0.01578 2.02809 A21 2.07639 0.00088 0.00000 0.00654 0.00651 2.08290 A22 2.11315 0.00152 0.00000 0.00870 0.00870 2.12185 A23 2.11897 0.00072 0.00000 0.00412 0.00412 2.12309 A24 2.05107 -0.00224 0.00000 -0.01282 -0.01282 2.03825 D1 -3.13989 0.00016 0.00000 0.00342 0.00342 -3.13647 D2 0.00056 0.00016 0.00000 0.00361 0.00361 0.00417 D3 0.00069 0.00018 0.00000 0.00422 0.00422 0.00491 D4 3.14114 0.00019 0.00000 0.00441 0.00441 -3.13763 D5 -2.11357 0.00009 0.00000 0.01431 0.01442 -2.09915 D6 0.03055 -0.00023 0.00000 -0.00114 -0.00110 0.02945 D7 2.06838 0.00062 0.00000 0.00847 0.00831 2.07669 D8 1.02902 0.00006 0.00000 0.01351 0.01363 1.04265 D9 -3.11005 -0.00025 0.00000 -0.00193 -0.00189 -3.11194 D10 -1.07221 0.00060 0.00000 0.00767 0.00752 -1.06470 D11 1.14591 -0.00071 0.00000 -0.00933 -0.00935 1.13656 D12 -3.01993 -0.00097 0.00000 -0.00510 -0.00500 -3.02493 D13 -0.97846 -0.00153 0.00000 -0.00940 -0.00937 -0.98783 D14 -1.01243 0.00071 0.00000 0.01201 0.01199 -1.00044 D15 1.10491 0.00045 0.00000 0.01624 0.01633 1.12125 D16 -3.13680 -0.00011 0.00000 0.01194 0.01197 -3.12483 D17 -3.05708 0.00154 0.00000 0.01906 0.01894 -3.03815 D18 -0.93974 0.00128 0.00000 0.02329 0.02328 -0.91646 D19 1.10173 0.00073 0.00000 0.01899 0.01891 1.12065 D20 1.95934 0.00163 0.00000 0.02238 0.02238 1.98172 D21 -1.17598 0.00208 0.00000 0.03718 0.03711 -1.13886 D22 -0.14855 -0.00031 0.00000 0.00452 0.00458 -0.14397 D23 2.99932 0.00014 0.00000 0.01933 0.01931 3.01863 D24 -2.18317 -0.00099 0.00000 -0.00280 -0.00275 -2.18593 D25 0.96470 -0.00054 0.00000 0.01201 0.01198 0.97668 D26 -3.13849 0.00051 0.00000 0.01389 0.01394 -3.12455 D27 0.00097 0.00065 0.00000 0.01714 0.01719 0.01817 D28 -0.00328 0.00004 0.00000 -0.00125 -0.00130 -0.00458 D29 3.13618 0.00018 0.00000 0.00201 0.00196 3.13814 Item Value Threshold Converged? Maximum Force 0.030821 0.000450 NO RMS Force 0.009187 0.000300 NO Maximum Displacement 0.088055 0.001800 NO RMS Displacement 0.030777 0.001200 NO Predicted change in Energy=-7.861148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611900 -3.953793 -2.493142 2 6 0 -1.130634 -3.993449 -3.698667 3 6 0 -1.402088 -3.929756 -1.208592 4 6 0 -1.118967 -2.670449 -0.357410 5 6 0 -1.576852 -1.407734 -1.041839 6 6 0 -2.553638 -0.642954 -0.612811 7 1 0 0.457608 -3.936488 -2.382494 8 1 0 -0.514991 -4.013495 -4.575482 9 1 0 -2.191540 -4.008174 -3.851951 10 1 0 -2.461074 -3.979951 -1.425369 11 1 0 -1.149273 -4.811448 -0.623523 12 1 0 -1.617489 -2.758536 0.601415 13 1 0 -0.052827 -2.613939 -0.156002 14 1 0 -1.065892 -1.148629 -1.949195 15 1 0 -2.851508 0.237836 -1.144919 16 1 0 -3.091344 -0.868817 0.287525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312992 0.000000 3 C 1.508325 2.505638 0.000000 4 C 2.542723 3.593670 1.546131 0.000000 5 C 3.085422 3.734136 2.533563 1.507498 0.000000 6 C 4.274066 4.772134 3.533282 2.496847 1.312654 7 H 1.075356 2.063509 2.199218 2.861714 3.511550 8 H 2.085448 1.071551 3.482801 4.467739 4.517098 9 H 2.084365 1.072023 2.759843 3.892523 3.877739 10 H 2.135478 2.634034 1.082111 2.157912 2.746860 11 H 2.125986 3.182135 1.087935 2.157686 3.455876 12 H 3.466430 4.500306 2.166628 1.084265 2.127581 13 H 2.751362 3.951606 2.158662 1.086468 2.135952 14 H 2.893256 3.340336 2.897617 2.202846 1.073085 15 H 4.939970 5.233240 4.412900 3.475628 2.084052 16 H 4.837026 5.431154 3.802801 2.748107 2.085982 6 7 8 9 10 6 C 0.000000 7 H 4.800702 0.000000 8 H 5.587431 2.400224 0.000000 9 H 4.684853 3.030252 1.826018 0.000000 10 H 3.435748 3.071918 3.702914 2.441668 0.000000 11 H 4.398715 2.538031 4.081301 3.486303 1.747903 12 H 2.612739 3.820643 5.439732 4.660858 2.512239 13 H 3.216754 2.639497 4.658772 4.491995 3.045806 14 H 2.062769 3.206393 3.925345 3.614494 3.199579 15 H 1.071288 5.468713 5.941539 5.078600 4.245093 16 H 1.072729 5.397654 6.338409 5.272615 3.606993 11 12 13 14 15 11 H 0.000000 12 H 2.436011 0.000000 13 H 2.499963 1.744350 0.000000 14 H 3.896229 3.066214 2.527642 0.000000 15 H 5.353944 3.681132 4.116211 2.399493 0.000000 16 H 4.488427 2.416984 3.531961 3.030456 1.825952 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 1.676322 0.123239 -0.290433 2 6 0 2.283554 -0.957461 0.142356 3 6 0 0.642621 0.905662 0.480488 4 6 0 -0.717365 0.980072 -0.251236 5 6 0 -1.367455 -0.373896 -0.380480 6 6 0 -2.482185 -0.722551 0.218585 7 1 0 1.914964 0.503416 -1.267626 8 1 0 3.014543 -1.468042 -0.451936 9 1 0 2.071484 -1.370406 1.108656 10 1 0 0.495820 0.462082 1.456525 11 1 0 1.011493 1.917153 0.636761 12 1 0 -1.383694 1.647137 0.284170 13 1 0 -0.563742 1.410074 -1.237091 14 1 0 -0.854600 -1.089034 -0.994539 15 1 0 -2.895998 -1.704282 0.106247 16 1 0 -3.023215 -0.038483 0.843154 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8643860 1.9515245 1.6816909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0446276559 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) = -231.692339932 A.U. after 11 cycles Convg = 0.5383D-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 0.002281894 0.000997051 0.003124710 2 6 -0.001476081 0.000203848 -0.001578310 3 6 -0.001414126 -0.003779884 -0.000563843 4 6 0.001992168 0.002598134 0.002514396 5 6 0.002469327 -0.001967413 -0.002064115 6 6 -0.001809958 0.001111781 0.001542489 7 1 0.001544463 -0.000167635 0.001315031 8 1 0.000167320 -0.000035766 -0.001527539 9 1 -0.001688579 -0.000088700 -0.001267396 10 1 -0.001347862 0.000418073 -0.000520544 11 1 0.000599570 0.000883452 0.000293722 12 1 -0.000799203 -0.001368305 -0.000183489 13 1 0.000717288 0.000114705 -0.000674830 14 1 0.001218729 -0.000949331 -0.001542668 15 1 -0.001039279 0.001482882 -0.000107534 16 1 -0.001415671 0.000547108 0.001239919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779884 RMS 0.001481329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005878360 RMS 0.001272937 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= 9.11D-01 RLast= 2.17D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00290 0.00657 0.00657 0.01577 0.01579 Eigenvalues --- 0.02875 0.02875 0.02876 0.02878 0.04100 Eigenvalues --- 0.04126 0.05412 0.05428 0.09249 0.09332 Eigenvalues --- 0.12818 0.12859 0.15763 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21948 0.21957 Eigenvalues --- 0.22000 0.22147 0.28682 0.31476 0.31531 Eigenvalues --- 0.31793 0.32005 0.32073 0.32244 0.33310 Eigenvalues --- 0.33408 0.33563 0.33611 0.33664 0.35579 Eigenvalues --- 0.57087 0.613931000.000001000.000001000.00000 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=-3.81635311D-04. Quartic linear search produced a step of -0.06481. Iteration 1 RMS(Cart)= 0.03962065 RMS(Int)= 0.00079886 Iteration 2 RMS(Cart)= 0.00100740 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48120 0.00520 0.00337 0.00410 0.00747 2.48866 R2 2.85032 0.00036 -0.00001 0.00110 0.00108 2.85140 R3 2.03213 0.00167 0.00344 0.00001 0.00345 2.03558 R4 2.02494 0.00135 0.00362 -0.00117 0.00246 2.02739 R5 2.02583 0.00185 0.00344 0.00047 0.00391 2.02974 R6 2.92176 0.00192 -0.00125 0.00793 0.00668 2.92844 R7 2.04489 0.00140 0.00402 -0.00138 0.00263 2.04752 R8 2.05590 -0.00042 0.00348 -0.00597 -0.00249 2.05341 R9 2.84876 0.00079 0.00009 0.00221 0.00230 2.85106 R10 2.04896 0.00032 0.00384 -0.00431 -0.00047 2.04849 R11 2.05313 0.00058 0.00349 -0.00306 0.00044 2.05356 R12 2.48056 0.00588 0.00341 0.00516 0.00857 2.48913 R13 2.02784 0.00166 0.00370 -0.00039 0.00332 2.03115 R14 2.02444 0.00156 0.00363 -0.00059 0.00305 2.02749 R15 2.02716 0.00164 0.00336 -0.00002 0.00334 2.03050 A1 2.18394 -0.00055 -0.00124 -0.00058 -0.00181 2.18213 A2 2.08046 0.00144 -0.00027 0.00839 0.00812 2.08858 A3 2.01878 -0.00089 0.00151 -0.00781 -0.00630 2.01248 A4 2.12336 0.00032 -0.00072 0.00291 0.00219 2.12555 A5 2.12078 0.00087 -0.00004 0.00512 0.00509 2.12587 A6 2.03904 -0.00118 0.00076 -0.00804 -0.00728 2.03176 A7 1.96698 -0.00217 -0.00091 -0.01010 -0.01103 1.95595 A8 1.91914 0.00076 0.00124 0.00200 0.00323 1.92237 A9 1.90005 0.00079 -0.00150 0.00444 0.00288 1.90293 A10 1.90421 0.00051 0.00058 0.00064 0.00123 1.90543 A11 1.89808 0.00003 0.00095 -0.00506 -0.00411 1.89397 A12 1.87293 0.00018 -0.00035 0.00894 0.00858 1.88150 A13 1.95699 -0.00118 -0.00067 -0.00609 -0.00677 1.95023 A14 1.91396 -0.00066 -0.00090 -0.00522 -0.00610 1.90786 A15 1.90087 0.00014 0.00206 -0.00565 -0.00361 1.89726 A16 1.90698 0.00112 0.00061 0.00729 0.00788 1.91486 A17 1.91628 0.00024 -0.00077 0.00106 0.00024 1.91652 A18 1.86656 0.00041 -0.00031 0.00928 0.00894 1.87550 A19 2.17201 -0.00011 -0.00059 0.00035 -0.00024 2.17178 A20 2.02809 -0.00130 0.00102 -0.00917 -0.00815 2.01994 A21 2.08290 0.00140 -0.00042 0.00872 0.00829 2.09119 A22 2.12185 0.00051 -0.00056 0.00383 0.00326 2.12511 A23 2.12309 0.00084 -0.00027 0.00528 0.00502 2.12810 A24 2.03825 -0.00135 0.00083 -0.00911 -0.00828 2.02997 D1 -3.13647 -0.00001 -0.00022 -0.00014 -0.00036 -3.13683 D2 0.00417 -0.00004 -0.00023 -0.00087 -0.00111 0.00306 D3 0.00491 0.00000 -0.00027 0.00101 0.00074 0.00565 D4 -3.13763 -0.00002 -0.00029 0.00027 -0.00001 -3.13764 D5 -2.09915 -0.00003 -0.00093 0.02041 0.01947 -2.07968 D6 0.02945 -0.00032 0.00007 0.01572 0.01577 0.04522 D7 2.07669 0.00079 -0.00054 0.03026 0.02974 2.10644 D8 1.04265 -0.00005 -0.00088 0.01930 0.01841 1.06106 D9 -3.11194 -0.00034 0.00012 0.01460 0.01471 -3.09723 D10 -1.06470 0.00077 -0.00049 0.02915 0.02868 -1.03601 D11 1.13656 0.00002 0.00061 0.03663 0.03722 1.17379 D12 -3.02493 0.00019 0.00032 0.03818 0.03850 -2.98643 D13 -0.98783 0.00039 0.00061 0.04317 0.04375 -0.94407 D14 -1.00044 0.00014 -0.00078 0.04044 0.03966 -0.96078 D15 1.12125 0.00031 -0.00106 0.04200 0.04094 1.16218 D16 -3.12483 0.00051 -0.00078 0.04698 0.04619 -3.07864 D17 -3.03815 -0.00037 -0.00123 0.03224 0.03103 -3.00711 D18 -0.91646 -0.00020 -0.00151 0.03379 0.03231 -0.88415 D19 1.12065 0.00000 -0.00123 0.03877 0.03756 1.15821 D20 1.98172 0.00012 -0.00145 0.04199 0.04054 2.02226 D21 -1.13886 0.00015 -0.00241 0.04747 0.04505 -1.09381 D22 -0.14397 0.00096 -0.00030 0.04757 0.04730 -0.09667 D23 3.01863 0.00099 -0.00125 0.05305 0.05182 3.07045 D24 -2.18593 -0.00032 0.00018 0.03150 0.03167 -2.15426 D25 0.97668 -0.00029 -0.00078 0.03698 0.03618 1.01286 D26 -3.12455 -0.00003 -0.00090 0.00224 0.00135 -3.12320 D27 0.01817 0.00005 -0.00111 0.00514 0.00403 0.02220 D28 -0.00458 -0.00008 0.00008 -0.00360 -0.00352 -0.00811 D29 3.13814 -0.00001 -0.00013 -0.00071 -0.00084 3.13729 Item Value Threshold Converged? Maximum Force 0.005878 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.138060 0.001800 NO RMS Displacement 0.039636 0.001200 NO Predicted change in Energy=-2.194098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602508 -3.969222 -2.483598 2 6 0 -1.107092 -3.987134 -3.699911 3 6 0 -1.411924 -3.935557 -1.210616 4 6 0 -1.119804 -2.668034 -0.368288 5 6 0 -1.604814 -1.415918 -1.056176 6 6 0 -2.554524 -0.630721 -0.590875 7 1 0 0.466270 -3.977717 -2.349584 8 1 0 -0.481370 -4.015312 -4.570936 9 1 0 -2.167049 -3.975871 -3.873245 10 1 0 -2.470127 -3.974192 -1.440167 11 1 0 -1.169400 -4.810283 -0.613311 12 1 0 -1.598856 -2.762484 0.599534 13 1 0 -0.048696 -2.602711 -0.196899 14 1 0 -1.138950 -1.190701 -1.998264 15 1 0 -2.877842 0.241947 -1.124758 16 1 0 -3.045723 -0.825865 0.344638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316945 0.000000 3 C 1.508897 2.508420 0.000000 4 C 2.536773 3.583280 1.549666 0.000000 5 C 3.092169 3.721319 2.531726 1.508714 0.000000 6 C 4.305619 4.798612 3.551275 2.501722 1.317190 7 H 1.077181 2.073388 2.196961 2.855947 3.539083 8 H 2.091359 1.072851 3.487699 4.459261 4.513592 9 H 2.092594 1.074094 2.767928 3.884827 3.847771 10 H 2.139339 2.639029 1.083503 2.162948 2.727816 11 H 2.127609 3.195083 1.086618 2.156787 3.450714 12 H 3.457547 4.497425 2.165107 1.084017 2.134163 13 H 2.720856 3.912535 2.159281 1.086699 2.137367 14 H 2.871150 3.273631 2.868647 2.199932 1.074840 15 H 4.975694 5.258526 4.428072 3.482949 2.091368 16 H 4.883534 5.487284 3.841652 2.758806 2.094436 6 7 8 9 10 6 C 0.000000 7 H 4.839488 0.000000 8 H 5.620883 2.415334 0.000000 9 H 4.702565 3.042353 1.824786 0.000000 10 H 3.450685 3.074000 3.709254 2.451882 0.000000 11 H 4.403160 2.526504 4.094894 3.509803 1.753462 12 H 2.621982 3.799847 5.436186 4.669144 2.527396 13 H 3.212964 2.605741 4.616802 4.459653 3.047951 14 H 2.073203 3.235370 3.876788 3.511369 3.135495 15 H 1.072900 5.521671 5.978585 5.084230 4.247534 16 H 1.074496 5.433884 6.396198 5.337147 3.664533 11 12 13 14 15 11 H 0.000000 12 H 2.418452 0.000000 13 H 2.510529 1.750094 0.000000 14 H 3.875616 3.070923 2.535220 0.000000 15 H 5.357741 3.692640 4.117896 2.416451 0.000000 16 H 4.507088 2.430820 3.525991 3.042709 1.824152 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 1.686492 0.134321 -0.284480 2 6 0 2.282601 -0.962492 0.135042 3 6 0 0.645072 0.904292 0.489703 4 6 0 -0.708462 0.970329 -0.261995 5 6 0 -1.360550 -0.386718 -0.359066 6 6 0 -2.508518 -0.703412 0.203841 7 1 0 1.936491 0.541016 -1.250098 8 1 0 3.020818 -1.466681 -0.458118 9 1 0 2.057050 -1.399501 1.089939 10 1 0 0.490793 0.450019 1.461204 11 1 0 1.000672 1.918502 0.649902 12 1 0 -1.370485 1.658241 0.251419 13 1 0 -0.534683 1.367524 -1.258464 14 1 0 -0.814311 -1.128425 -0.912938 15 1 0 -2.925555 -1.688435 0.120634 16 1 0 -3.080600 0.009825 0.768250 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9305441 1.9397279 1.6718849 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 217.7775133718 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) = -231.692594748 A.U. after 11 cycles Convg = 0.3457D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158592 -0.000130326 -0.000795314 2 6 0.000426147 0.000261185 0.001117420 3 6 -0.000657627 -0.001040209 -0.000931042 4 6 0.000421397 0.001385335 0.000730548 5 6 -0.001267376 0.000460656 0.000382591 6 6 0.001416422 -0.000739026 -0.000218281 7 1 0.000116065 -0.000187417 -0.000020754 8 1 0.000195518 0.000132085 -0.000422012 9 1 -0.000229126 -0.000141881 -0.000014942 10 1 -0.000145302 0.000000277 0.000072331 11 1 0.000226832 -0.000135525 0.000130277 12 1 -0.000307180 -0.000065151 0.000157341 13 1 0.000250256 0.000137487 0.000055819 14 1 0.000028213 -0.000224067 -0.000244579 15 1 -0.000150069 0.000360415 -0.000158657 16 1 -0.000165578 -0.000073838 0.000159253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416422 RMS 0.000515857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001527986 RMS 0.000296791 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.16D+00 RLast= 1.69D-01 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00287 0.00497 0.00657 0.01585 0.01597 Eigenvalues --- 0.02873 0.02875 0.02877 0.02885 0.04166 Eigenvalues --- 0.04187 0.05371 0.05461 0.09169 0.09246 Eigenvalues --- 0.12783 0.12844 0.15577 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16172 0.21618 0.21961 Eigenvalues --- 0.22001 0.22089 0.27895 0.31491 0.31576 Eigenvalues --- 0.31958 0.32043 0.32133 0.32255 0.33312 Eigenvalues --- 0.33432 0.33568 0.33637 0.33666 0.35140 Eigenvalues --- 0.57091 0.703451000.000001000.000001000.00000 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=-7.03149915D-05. Quartic linear search produced a step of 0.19356. Iteration 1 RMS(Cart)= 0.02474482 RMS(Int)= 0.00036189 Iteration 2 RMS(Cart)= 0.00054868 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48866 -0.00078 0.00145 -0.00218 -0.00073 2.48793 R2 2.85140 0.00030 0.00021 0.00114 0.00135 2.85275 R3 2.03558 0.00011 0.00067 -0.00005 0.00061 2.03619 R4 2.02739 0.00045 0.00048 0.00116 0.00164 2.02903 R5 2.02974 0.00023 0.00076 0.00034 0.00109 2.03084 R6 2.92844 0.00153 0.00129 0.00638 0.00767 2.93612 R7 2.04752 0.00013 0.00051 -0.00004 0.00047 2.04799 R8 2.05341 0.00023 -0.00048 0.00053 0.00005 2.05346 R9 2.85106 -0.00010 0.00044 -0.00044 0.00001 2.85106 R10 2.04849 0.00028 -0.00009 0.00063 0.00054 2.04903 R11 2.05356 0.00026 0.00008 0.00058 0.00067 2.05423 R12 2.48913 -0.00114 0.00166 -0.00296 -0.00130 2.48783 R13 2.03115 0.00018 0.00064 0.00016 0.00080 2.03195 R14 2.02749 0.00042 0.00059 0.00102 0.00161 2.02910 R15 2.03050 0.00023 0.00065 0.00036 0.00101 2.03151 A1 2.18213 -0.00001 -0.00035 0.00014 -0.00021 2.18191 A2 2.08858 -0.00004 0.00157 -0.00041 0.00115 2.08973 A3 2.01248 0.00004 -0.00122 0.00027 -0.00096 2.01152 A4 2.12555 0.00013 0.00042 0.00103 0.00146 2.12701 A5 2.12587 -0.00008 0.00098 -0.00075 0.00024 2.12611 A6 2.03176 -0.00005 -0.00141 -0.00029 -0.00170 2.03007 A7 1.95595 -0.00041 -0.00213 -0.00228 -0.00442 1.95153 A8 1.92237 0.00024 0.00062 0.00175 0.00237 1.92473 A9 1.90293 0.00004 0.00056 -0.00041 0.00013 1.90306 A10 1.90543 0.00001 0.00024 -0.00046 -0.00022 1.90522 A11 1.89397 0.00014 -0.00080 0.00038 -0.00042 1.89355 A12 1.88150 -0.00001 0.00166 0.00113 0.00279 1.88429 A13 1.95023 -0.00027 -0.00131 -0.00164 -0.00296 1.94727 A14 1.90786 0.00013 -0.00118 0.00174 0.00056 1.90842 A15 1.89726 0.00004 -0.00070 -0.00063 -0.00133 1.89593 A16 1.91486 0.00006 0.00153 0.00020 0.00173 1.91659 A17 1.91652 0.00003 0.00005 -0.00091 -0.00088 1.91564 A18 1.87550 0.00002 0.00173 0.00137 0.00310 1.87860 A19 2.17178 0.00009 -0.00005 0.00062 0.00057 2.17234 A20 2.01994 -0.00023 -0.00158 -0.00153 -0.00312 2.01682 A21 2.09119 0.00014 0.00161 0.00106 0.00266 2.09385 A22 2.12511 0.00007 0.00063 0.00050 0.00114 2.12624 A23 2.12810 -0.00002 0.00097 -0.00022 0.00075 2.12885 A24 2.02997 -0.00005 -0.00160 -0.00028 -0.00188 2.02809 D1 -3.13683 -0.00016 -0.00007 -0.00806 -0.00813 3.13822 D2 0.00306 -0.00016 -0.00021 -0.00807 -0.00828 -0.00522 D3 0.00565 -0.00009 0.00014 -0.00220 -0.00206 0.00359 D4 -3.13764 -0.00009 0.00000 -0.00221 -0.00221 -3.13985 D5 -2.07968 0.00015 0.00377 0.01904 0.02281 -2.05687 D6 0.04522 0.00004 0.00305 0.01813 0.02117 0.06640 D7 2.10644 0.00020 0.00576 0.02028 0.02604 2.13248 D8 1.06106 0.00007 0.00356 0.01341 0.01698 1.07804 D9 -3.09723 -0.00003 0.00285 0.01250 0.01534 -3.08188 D10 -1.03601 0.00012 0.00555 0.01465 0.02021 -1.01580 D11 1.17379 0.00002 0.00721 -0.00083 0.00638 1.18016 D12 -2.98643 0.00000 0.00745 -0.00046 0.00699 -2.97944 D13 -0.94407 0.00013 0.00847 0.00179 0.01025 -0.93382 D14 -0.96078 -0.00002 0.00768 -0.00120 0.00647 -0.95431 D15 1.16218 -0.00003 0.00792 -0.00084 0.00709 1.16927 D16 -3.07864 0.00009 0.00894 0.00142 0.01035 -3.06829 D17 -3.00711 -0.00009 0.00601 -0.00251 0.00350 -3.00361 D18 -0.88415 -0.00011 0.00625 -0.00215 0.00411 -0.88003 D19 1.15821 0.00002 0.00727 0.00011 0.00738 1.16559 D20 2.02226 0.00027 0.00785 0.03654 0.04439 2.06664 D21 -1.09381 0.00018 0.00872 0.03011 0.03883 -1.05499 D22 -0.09667 0.00024 0.00916 0.03530 0.04446 -0.05221 D23 3.07045 0.00015 0.01003 0.02886 0.03890 3.10935 D24 -2.15426 0.00016 0.00613 0.03405 0.04018 -2.11408 D25 1.01286 0.00007 0.00700 0.02762 0.03462 1.04748 D26 -3.12320 -0.00006 0.00026 -0.00384 -0.00358 -3.12678 D27 0.02220 -0.00011 0.00078 -0.00603 -0.00525 0.01695 D28 -0.00811 0.00003 -0.00068 0.00281 0.00213 -0.00598 D29 3.13729 -0.00002 -0.00016 0.00062 0.00046 3.13775 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.093900 0.001800 NO RMS Displacement 0.024761 0.001200 NO Predicted change in Energy=-4.228483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597267 -3.977452 -2.479644 2 6 0 -1.095474 -3.976628 -3.698295 3 6 0 -1.413534 -3.945990 -1.210139 4 6 0 -1.128238 -2.669347 -0.371774 5 6 0 -1.625848 -1.426387 -1.067237 6 6 0 -2.547455 -0.620318 -0.583433 7 1 0 0.470868 -3.995495 -2.339000 8 1 0 -0.466160 -3.996802 -4.568021 9 1 0 -2.154970 -3.957401 -3.877237 10 1 0 -2.471181 -3.989999 -1.442434 11 1 0 -1.166190 -4.816109 -0.608056 12 1 0 -1.603613 -2.762998 0.598257 13 1 0 -0.056321 -2.594265 -0.207352 14 1 0 -1.188640 -1.226477 -2.029044 15 1 0 -2.880010 0.247255 -1.121640 16 1 0 -3.008376 -0.791363 0.372591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316557 0.000000 3 C 1.509611 2.508589 0.000000 4 C 2.536964 3.574325 1.553726 0.000000 5 C 3.092055 3.702362 2.532567 1.508719 0.000000 6 C 4.320787 4.803689 3.569122 2.501498 1.316501 7 H 1.077505 2.073998 2.197213 2.861081 3.551607 8 H 2.092579 1.073717 3.489337 4.450728 4.495264 9 H 2.092871 1.074673 2.768261 3.873181 3.818651 10 H 2.141848 2.642282 1.083750 2.166548 2.725338 11 H 2.128347 3.203016 1.086642 2.160060 3.451427 12 H 3.458483 4.493491 2.169307 1.084303 2.135624 13 H 2.714616 3.895825 2.162122 1.087051 2.136997 14 H 2.849671 3.218448 2.849023 2.198196 1.075262 15 H 4.990315 5.259744 4.443161 3.483901 2.092119 16 H 4.909160 5.511553 3.873012 2.759678 2.094695 6 7 8 9 10 6 C 0.000000 7 H 4.856347 0.000000 8 H 5.622222 2.417966 0.000000 9 H 4.705243 3.043460 1.825053 0.000000 10 H 3.478283 3.075631 3.713415 2.455466 0.000000 11 H 4.417371 2.519828 4.103978 3.521734 1.755462 12 H 2.622652 3.801315 5.431989 4.664830 2.534290 13 H 3.200571 2.604860 4.598970 4.441906 3.050418 14 H 2.074512 3.243069 3.826628 3.436212 3.102592 15 H 1.073751 5.541775 5.976307 5.079186 4.269001 16 H 1.075029 5.452002 6.414620 5.367786 3.716742 11 12 13 14 15 11 H 0.000000 12 H 2.421115 0.000000 13 H 2.515744 1.752595 0.000000 14 H 3.860722 3.071776 2.543925 0.000000 15 H 5.370159 3.694435 4.108939 2.419918 0.000000 16 H 4.533641 2.431384 3.507338 3.044440 1.824261 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 1.692214 0.136369 -0.283853 2 6 0 2.274044 -0.968685 0.132864 3 6 0 0.652488 0.912077 0.488267 4 6 0 -0.705430 0.965300 -0.264920 5 6 0 -1.353321 -0.395306 -0.337187 6 6 0 -2.521383 -0.693340 0.191944 7 1 0 1.948466 0.544550 -1.247565 8 1 0 3.006850 -1.482072 -0.460682 9 1 0 2.042682 -1.405709 1.087014 10 1 0 0.500429 0.467277 1.464764 11 1 0 1.005503 1.929297 0.634677 12 1 0 -1.367738 1.661515 0.237420 13 1 0 -0.530905 1.343018 -1.269186 14 1 0 -0.785896 -1.152738 -0.847593 15 1 0 -2.937221 -1.681125 0.126371 16 1 0 -3.113841 0.037497 0.712096 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9524709 1.9392470 1.6678800 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 217.7309031093 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) = -231.692645931 A.U. after 11 cycles Convg = 0.2246D-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 -0.000156484 0.000095539 0.000018336 2 6 0.000100671 0.000091340 -0.000143611 3 6 0.000244893 0.000103860 -0.000119434 4 6 -0.000095432 -0.000024868 -0.000552532 5 6 -0.000134795 0.000114408 0.000339756 6 6 0.000101473 0.000205301 -0.000052478 7 1 -0.000162820 -0.000113341 -0.000147989 8 1 -0.000034170 -0.000044531 0.000201342 9 1 0.000148471 -0.000018775 0.000145201 10 1 0.000147499 -0.000093818 0.000093782 11 1 -0.000071231 -0.000050833 0.000088995 12 1 -0.000012568 0.000015321 -0.000042815 13 1 -0.000054338 0.000011957 0.000212830 14 1 -0.000269691 -0.000041873 0.000078020 15 1 0.000160177 -0.000153705 0.000035077 16 1 0.000088346 -0.000095983 -0.000154479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552532 RMS 0.000151446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408263 RMS 0.000120362 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.21D+00 RLast= 1.15D-01 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00254 0.00351 0.00657 0.01591 0.01625 Eigenvalues --- 0.02863 0.02876 0.02877 0.02927 0.04214 Eigenvalues --- 0.04246 0.05471 0.05709 0.09140 0.09295 Eigenvalues --- 0.12773 0.12814 0.15969 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16819 0.21697 0.21998 Eigenvalues --- 0.22032 0.23082 0.28679 0.31570 0.31602 Eigenvalues --- 0.31984 0.32057 0.32189 0.32448 0.33313 Eigenvalues --- 0.33424 0.33570 0.33663 0.33699 0.37264 Eigenvalues --- 0.57099 0.676551000.000001000.000001000.00000 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=-1.47527886D-05. Quartic linear search produced a step of 0.27424. Iteration 1 RMS(Cart)= 0.01518100 RMS(Int)= 0.00012625 Iteration 2 RMS(Cart)= 0.00019181 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48793 -0.00027 -0.00020 0.00007 -0.00013 2.48780 R2 2.85275 -0.00012 0.00037 -0.00052 -0.00015 2.85260 R3 2.03619 -0.00018 0.00017 -0.00049 -0.00032 2.03587 R4 2.02903 -0.00018 0.00045 -0.00069 -0.00024 2.02879 R5 2.03084 -0.00017 0.00030 -0.00046 -0.00016 2.03067 R6 2.93612 -0.00009 0.00210 -0.00061 0.00150 2.93762 R7 2.04799 -0.00016 0.00013 -0.00050 -0.00038 2.04761 R8 2.05346 0.00007 0.00001 0.00002 0.00003 2.05349 R9 2.85106 -0.00007 0.00000 -0.00009 -0.00009 2.85098 R10 2.04903 -0.00003 0.00015 -0.00029 -0.00014 2.04890 R11 2.05423 -0.00002 0.00018 -0.00016 0.00002 2.05425 R12 2.48783 -0.00034 -0.00036 0.00008 -0.00027 2.48755 R13 2.03195 -0.00019 0.00022 -0.00055 -0.00034 2.03161 R14 2.02910 -0.00019 0.00044 -0.00067 -0.00023 2.02886 R15 2.03151 -0.00016 0.00028 -0.00046 -0.00019 2.03132 A1 2.18191 0.00008 -0.00006 0.00033 0.00027 2.18218 A2 2.08973 -0.00017 0.00032 -0.00064 -0.00033 2.08940 A3 2.01152 0.00009 -0.00026 0.00034 0.00007 2.01159 A4 2.12701 -0.00004 0.00040 -0.00030 0.00010 2.12711 A5 2.12611 -0.00010 0.00007 -0.00036 -0.00029 2.12582 A6 2.03007 0.00014 -0.00047 0.00065 0.00018 2.03025 A7 1.95153 0.00013 -0.00121 0.00059 -0.00062 1.95091 A8 1.92473 -0.00003 0.00065 0.00004 0.00069 1.92542 A9 1.90306 0.00001 0.00004 0.00089 0.00092 1.90398 A10 1.90522 -0.00004 -0.00006 -0.00023 -0.00029 1.90492 A11 1.89355 -0.00004 -0.00012 -0.00039 -0.00051 1.89304 A12 1.88429 -0.00004 0.00076 -0.00095 -0.00019 1.88410 A13 1.94727 0.00041 -0.00081 0.00252 0.00171 1.94898 A14 1.90842 -0.00007 0.00015 -0.00108 -0.00093 1.90749 A15 1.89593 -0.00009 -0.00037 0.00005 -0.00032 1.89561 A16 1.91659 -0.00018 0.00047 -0.00109 -0.00062 1.91597 A17 1.91564 -0.00007 -0.00024 0.00069 0.00045 1.91609 A18 1.87860 -0.00001 0.00085 -0.00122 -0.00037 1.87823 A19 2.17234 0.00016 0.00016 0.00083 0.00099 2.17333 A20 2.01682 0.00003 -0.00085 0.00005 -0.00080 2.01602 A21 2.09385 -0.00019 0.00073 -0.00089 -0.00016 2.09368 A22 2.12624 -0.00007 0.00031 -0.00040 -0.00009 2.12615 A23 2.12885 -0.00007 0.00021 -0.00022 -0.00002 2.12883 A24 2.02809 0.00015 -0.00052 0.00063 0.00011 2.02820 D1 3.13822 0.00006 -0.00223 0.00439 0.00216 3.14038 D2 -0.00522 0.00001 -0.00227 0.00196 -0.00032 -0.00554 D3 0.00359 0.00002 -0.00056 0.00021 -0.00035 0.00323 D4 -3.13985 -0.00004 -0.00061 -0.00222 -0.00283 3.14050 D5 -2.05687 0.00003 0.00625 0.00532 0.01158 -2.04529 D6 0.06640 0.00005 0.00581 0.00545 0.01126 0.07766 D7 2.13248 -0.00001 0.00714 0.00485 0.01200 2.14447 D8 1.07804 0.00007 0.00466 0.00934 0.01399 1.09203 D9 -3.08188 0.00009 0.00421 0.00947 0.01367 -3.06821 D10 -1.01580 0.00003 0.00554 0.00887 0.01441 -1.00139 D11 1.18016 0.00003 0.00175 0.00347 0.00522 1.18538 D12 -2.97944 0.00002 0.00192 0.00301 0.00493 -2.97451 D13 -0.93382 -0.00008 0.00281 0.00098 0.00379 -0.93003 D14 -0.95431 0.00000 0.00178 0.00319 0.00497 -0.94934 D15 1.16927 -0.00001 0.00194 0.00274 0.00468 1.17395 D16 -3.06829 -0.00011 0.00284 0.00070 0.00354 -3.06475 D17 -3.00361 0.00009 0.00096 0.00469 0.00565 -2.99797 D18 -0.88003 0.00008 0.00113 0.00423 0.00536 -0.87468 D19 1.16559 -0.00002 0.00202 0.00219 0.00422 1.16981 D20 2.06664 0.00007 0.01217 0.01437 0.02654 2.09318 D21 -1.05499 0.00007 0.01065 0.01460 0.02525 -1.02974 D22 -0.05221 0.00002 0.01219 0.01481 0.02700 -0.02521 D23 3.10935 0.00001 0.01067 0.01504 0.02571 3.13506 D24 -2.11408 0.00018 0.01102 0.01653 0.02755 -2.08653 D25 1.04748 0.00017 0.00949 0.01676 0.02626 1.07374 D26 -3.12678 -0.00004 -0.00098 -0.00161 -0.00260 -3.12938 D27 0.01695 -0.00006 -0.00144 -0.00167 -0.00311 0.01383 D28 -0.00598 -0.00003 0.00058 -0.00184 -0.00126 -0.00724 D29 3.13775 -0.00004 0.00013 -0.00190 -0.00177 3.13597 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.064705 0.001800 NO RMS Displacement 0.015158 0.001200 NO Predicted change in Energy=-1.000506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593091 -3.982180 -2.478715 2 6 0 -1.087126 -3.974118 -3.698964 3 6 0 -1.413070 -3.950204 -1.211710 4 6 0 -1.134119 -2.669238 -0.376340 5 6 0 -1.639769 -1.429582 -1.071799 6 6 0 -2.544017 -0.611930 -0.575238 7 1 0 0.474253 -4.009512 -2.334905 8 1 0 -0.455222 -3.997039 -4.566582 9 1 0 -2.145850 -3.948160 -3.881080 10 1 0 -2.469855 -3.998407 -1.446156 11 1 0 -1.164593 -4.817215 -0.605592 12 1 0 -1.607797 -2.764383 0.594294 13 1 0 -0.062478 -2.588206 -0.212882 14 1 0 -1.222880 -1.241950 -2.044837 15 1 0 -2.880982 0.253688 -1.113605 16 1 0 -2.985811 -0.771342 0.391654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316489 0.000000 3 C 1.509533 2.508634 0.000000 4 C 2.537028 3.569979 1.554519 0.000000 5 C 3.096886 3.698929 2.534660 1.508672 0.000000 6 C 4.334504 4.815029 3.581649 2.501977 1.316356 7 H 1.077336 2.073599 2.197060 2.866910 3.566590 8 H 2.092467 1.073588 3.489246 4.447706 4.495386 9 H 2.092569 1.074586 2.768123 3.865545 3.806758 10 H 2.142121 2.643420 1.083551 2.166884 2.725444 11 H 2.128963 3.207142 1.086659 2.160391 3.452419 12 H 3.457751 4.490726 2.169272 1.084229 2.135083 13 H 2.712695 3.888885 2.162590 1.087061 2.137287 14 H 2.844951 3.196766 2.839879 2.197479 1.075084 15 H 5.004053 5.270327 4.453886 3.484047 2.091831 16 H 4.926825 5.531359 3.892229 2.760540 2.094469 6 7 8 9 10 6 C 0.000000 7 H 4.873392 0.000000 8 H 5.634967 2.417532 0.000000 9 H 4.713550 3.042919 1.824973 0.000000 10 H 3.497460 3.075349 3.714271 2.456900 0.000000 11 H 4.425850 2.515696 4.106743 3.528022 1.755193 12 H 2.622474 3.803352 5.429780 4.660450 2.535625 13 H 3.192962 2.609822 4.592795 4.432334 3.050426 14 H 2.074138 3.259417 3.813006 3.398122 3.084059 15 H 1.073628 5.560940 5.989662 5.084768 4.284849 16 H 1.074930 5.467349 6.433747 5.390172 3.749360 11 12 13 14 15 11 H 0.000000 12 H 2.418734 0.000000 13 H 2.517411 1.752308 0.000000 14 H 3.854522 3.070990 2.552450 0.000000 15 H 5.377557 3.694140 4.102637 2.419386 0.000000 16 H 4.547572 2.431500 3.494615 3.043991 1.824138 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 1.696922 0.137199 -0.284195 2 6 0 2.273374 -0.971022 0.131369 3 6 0 0.657227 0.914568 0.486144 4 6 0 -0.702837 0.960187 -0.265304 5 6 0 -1.352747 -0.400059 -0.323958 6 6 0 -2.532891 -0.685551 0.184517 7 1 0 1.959901 0.548170 -1.244714 8 1 0 3.007820 -1.484231 -0.460067 9 1 0 2.037137 -1.409540 1.083540 10 1 0 0.507703 0.475013 1.465183 11 1 0 1.007209 1.933706 0.626488 12 1 0 -1.363559 1.661313 0.232111 13 1 0 -0.530143 1.329222 -1.273119 14 1 0 -0.776197 -1.168215 -0.807002 15 1 0 -2.949964 -1.673208 0.127420 16 1 0 -3.134203 0.055837 0.678726 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9875361 1.9334167 1.6623459 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 217.6718298494 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) = -231.692657647 A.U. after 10 cycles Convg = 0.4944D-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 -0.000148787 -0.000246639 0.000123313 2 6 -0.000018433 -0.000057090 -0.000144883 3 6 0.000337226 0.000644414 0.000081311 4 6 -0.000280283 -0.000385656 -0.000434219 5 6 0.000048357 -0.000131862 0.000116743 6 6 -0.000034294 0.000121581 0.000052841 7 1 -0.000055915 0.000052616 -0.000101061 8 1 0.000018876 0.000058442 0.000127334 9 1 0.000072615 0.000026371 0.000096597 10 1 0.000005203 -0.000102210 0.000004468 11 1 -0.000033408 -0.000017883 -0.000028119 12 1 0.000018656 0.000054205 0.000081217 13 1 -0.000030415 0.000067454 0.000115854 14 1 -0.000084636 0.000075200 -0.000001318 15 1 0.000109804 -0.000100830 -0.000023578 16 1 0.000075434 -0.000058114 -0.000066500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644414 RMS 0.000162551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000412270 RMS 0.000088579 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= 1.17D+00 RLast= 7.37D-02 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00223 0.00309 0.00663 0.01590 0.01705 Eigenvalues --- 0.02857 0.02876 0.02904 0.02989 0.04215 Eigenvalues --- 0.04287 0.05476 0.05583 0.09166 0.09426 Eigenvalues --- 0.12773 0.12840 0.15978 0.16000 0.16000 Eigenvalues --- 0.16002 0.16066 0.16497 0.21994 0.22035 Eigenvalues --- 0.22255 0.22478 0.30124 0.31616 0.31789 Eigenvalues --- 0.32039 0.32076 0.32331 0.32444 0.33323 Eigenvalues --- 0.33500 0.33570 0.33663 0.33736 0.36547 Eigenvalues --- 0.57097 0.678001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.70651975D-06. Quartic linear search produced a step of 0.21689. Iteration 1 RMS(Cart)= 0.00626388 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48780 -0.00010 -0.00003 0.00001 -0.00002 2.48778 R2 2.85260 -0.00015 -0.00003 -0.00049 -0.00052 2.85209 R3 2.03587 -0.00007 -0.00007 -0.00012 -0.00019 2.03568 R4 2.02879 -0.00009 -0.00005 -0.00020 -0.00025 2.02853 R5 2.03067 -0.00009 -0.00004 -0.00015 -0.00018 2.03049 R6 2.93762 -0.00041 0.00033 -0.00127 -0.00095 2.93667 R7 2.04761 0.00000 -0.00008 0.00009 0.00001 2.04763 R8 2.05349 -0.00001 0.00001 -0.00011 -0.00011 2.05338 R9 2.85098 -0.00015 -0.00002 -0.00048 -0.00050 2.85048 R10 2.04890 0.00006 -0.00003 0.00021 0.00018 2.04908 R11 2.05425 -0.00001 0.00000 0.00000 0.00000 2.05425 R12 2.48755 -0.00014 -0.00006 -0.00005 -0.00011 2.48744 R13 2.03161 -0.00002 -0.00007 0.00006 -0.00001 2.03160 R14 2.02886 -0.00010 -0.00005 -0.00022 -0.00027 2.02859 R15 2.03132 -0.00008 -0.00004 -0.00015 -0.00019 2.03113 A1 2.18218 0.00001 0.00006 -0.00004 0.00002 2.18220 A2 2.08940 -0.00010 -0.00007 -0.00041 -0.00048 2.08892 A3 2.01159 0.00009 0.00002 0.00043 0.00045 2.01204 A4 2.12711 -0.00006 0.00002 -0.00036 -0.00034 2.12677 A5 2.12582 -0.00005 -0.00006 -0.00020 -0.00026 2.12555 A6 2.03025 0.00012 0.00004 0.00057 0.00061 2.03085 A7 1.95091 0.00022 -0.00013 0.00097 0.00084 1.95175 A8 1.92542 -0.00010 0.00015 -0.00037 -0.00022 1.92519 A9 1.90398 -0.00006 0.00020 -0.00029 -0.00009 1.90389 A10 1.90492 0.00000 -0.00006 0.00048 0.00042 1.90534 A11 1.89304 -0.00005 -0.00011 -0.00021 -0.00032 1.89271 A12 1.88410 -0.00001 -0.00004 -0.00064 -0.00068 1.88342 A13 1.94898 0.00013 0.00037 0.00064 0.00101 1.94999 A14 1.90749 0.00003 -0.00020 0.00058 0.00038 1.90787 A15 1.89561 0.00002 -0.00007 0.00026 0.00019 1.89579 A16 1.91597 -0.00006 -0.00013 0.00005 -0.00008 1.91589 A17 1.91609 -0.00008 0.00010 -0.00080 -0.00070 1.91539 A18 1.87823 -0.00004 -0.00008 -0.00078 -0.00086 1.87737 A19 2.17333 -0.00001 0.00021 -0.00004 0.00017 2.17350 A20 2.01602 0.00011 -0.00017 0.00051 0.00034 2.01636 A21 2.09368 -0.00011 -0.00004 -0.00044 -0.00047 2.09321 A22 2.12615 -0.00009 -0.00002 -0.00052 -0.00054 2.12561 A23 2.12883 -0.00004 0.00000 -0.00009 -0.00010 2.12873 A24 2.02820 0.00013 0.00002 0.00062 0.00064 2.02884 D1 3.14038 -0.00008 0.00047 -0.00412 -0.00365 3.13673 D2 -0.00554 0.00000 -0.00007 -0.00114 -0.00121 -0.00675 D3 0.00323 -0.00002 -0.00008 -0.00018 -0.00026 0.00298 D4 3.14050 0.00005 -0.00061 0.00280 0.00218 -3.14050 D5 -2.04529 0.00001 0.00251 0.00266 0.00518 -2.04012 D6 0.07766 0.00009 0.00244 0.00368 0.00613 0.08378 D7 2.14447 -0.00003 0.00260 0.00251 0.00511 2.14958 D8 1.09203 -0.00004 0.00303 -0.00112 0.00191 1.09394 D9 -3.06821 0.00004 0.00297 -0.00010 0.00286 -3.06534 D10 -1.00139 -0.00007 0.00313 -0.00128 0.00185 -0.99954 D11 1.18538 -0.00003 0.00113 -0.00445 -0.00332 1.18206 D12 -2.97451 0.00000 0.00107 -0.00357 -0.00250 -2.97702 D13 -0.93003 -0.00002 0.00082 -0.00404 -0.00321 -0.93324 D14 -0.94934 -0.00005 0.00108 -0.00497 -0.00389 -0.95323 D15 1.17395 -0.00002 0.00101 -0.00409 -0.00307 1.17088 D16 -3.06475 -0.00004 0.00077 -0.00455 -0.00378 -3.06853 D17 -2.99797 0.00000 0.00122 -0.00435 -0.00313 -3.00109 D18 -0.87468 0.00003 0.00116 -0.00347 -0.00231 -0.87698 D19 1.16981 0.00000 0.00091 -0.00393 -0.00302 1.16679 D20 2.09318 0.00005 0.00576 0.00804 0.01380 2.10698 D21 -1.02974 0.00003 0.00548 0.00610 0.01158 -1.01817 D22 -0.02521 -0.00003 0.00586 0.00685 0.01271 -0.01250 D23 3.13506 -0.00006 0.00558 0.00491 0.01048 -3.13764 D24 -2.08653 0.00011 0.00598 0.00825 0.01422 -2.07230 D25 1.07374 0.00008 0.00570 0.00630 0.01200 1.08574 D26 -3.12938 -0.00003 -0.00056 -0.00156 -0.00212 -3.13150 D27 0.01383 -0.00002 -0.00068 -0.00117 -0.00185 0.01198 D28 -0.00724 0.00000 -0.00027 0.00048 0.00021 -0.00703 D29 3.13597 0.00001 -0.00038 0.00086 0.00048 3.13645 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.020287 0.001800 NO RMS Displacement 0.006264 0.001200 NO Predicted change in Energy=-2.750955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591880 -3.983182 -2.478472 2 6 0 -1.085908 -3.972808 -3.698693 3 6 0 -1.411667 -3.952934 -1.211627 4 6 0 -1.138468 -2.670788 -0.377101 5 6 0 -1.644483 -1.432499 -1.074157 6 6 0 -2.540886 -0.608414 -0.574175 7 1 0 0.475501 -4.008127 -2.335243 8 1 0 -0.453711 -3.991265 -4.566039 9 1 0 -2.144598 -3.947107 -3.880465 10 1 0 -2.468205 -4.006425 -1.446070 11 1 0 -1.159790 -4.818323 -0.604699 12 1 0 -1.614039 -2.766025 0.592705 13 1 0 -0.067544 -2.586710 -0.210498 14 1 0 -1.233616 -1.249931 -2.050708 15 1 0 -2.876691 0.256829 -1.113583 16 1 0 -2.976422 -0.762068 0.396369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316477 0.000000 3 C 1.509259 2.508388 0.000000 4 C 2.537104 3.568052 1.554017 0.000000 5 C 3.096136 3.695046 2.534895 1.508409 0.000000 6 C 4.337514 4.816505 3.587101 2.501800 1.316296 7 H 1.077237 2.073221 2.197035 2.868396 3.566305 8 H 2.092150 1.073453 3.488729 4.445194 4.489817 9 H 2.092324 1.074488 2.767656 3.861975 3.801149 10 H 2.141725 2.643139 1.083557 2.166753 2.727991 11 H 2.128616 3.208295 1.086601 2.159667 3.452408 12 H 3.458093 4.489025 2.169175 1.084325 2.134865 13 H 2.714547 3.889195 2.162289 1.087062 2.136550 14 H 2.839977 3.186178 2.835838 2.197463 1.075078 15 H 5.006094 5.270628 4.458476 3.483499 2.091344 16 H 4.932172 5.536463 3.900734 2.760351 2.094274 6 7 8 9 10 6 C 0.000000 7 H 4.874218 0.000000 8 H 5.633379 2.416645 0.000000 9 H 4.715450 3.042426 1.825119 0.000000 10 H 3.508841 3.075067 3.713842 2.456526 0.000000 11 H 4.430767 2.515030 4.107893 3.529803 1.754717 12 H 2.622201 3.805506 5.427726 4.656791 2.534718 13 H 3.187999 2.613401 4.592672 4.430969 3.050475 14 H 2.073800 3.257251 3.801322 3.384178 3.080269 15 H 1.073485 5.560531 5.986366 5.085733 4.295666 16 H 1.074829 5.469403 6.435625 5.397010 3.765464 11 12 13 14 15 11 H 0.000000 12 H 2.419100 0.000000 13 H 2.515650 1.751838 0.000000 14 H 3.850949 3.070975 2.555987 0.000000 15 H 5.381810 3.693691 4.097875 2.418311 0.000000 16 H 4.555819 2.431147 3.487000 3.043610 1.824295 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 1.697698 0.136464 -0.285469 2 6 0 2.271738 -0.972207 0.132187 3 6 0 0.659830 0.917383 0.483203 4 6 0 -0.702282 0.958973 -0.263717 5 6 0 -1.351141 -0.401667 -0.317916 6 6 0 -2.535871 -0.683799 0.181538 7 1 0 1.959605 0.542943 -1.248081 8 1 0 3.002566 -1.489573 -0.459865 9 1 0 2.035154 -1.407596 1.085597 10 1 0 0.513932 0.483494 1.465318 11 1 0 1.009776 1.937342 0.617088 12 1 0 -1.362647 1.660723 0.233501 13 1 0 -0.533643 1.325860 -1.273003 14 1 0 -0.771025 -1.173090 -0.791376 15 1 0 -2.952266 -1.671684 0.126130 16 1 0 -3.141288 0.060698 0.665739 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9937975 1.9334772 1.6612856 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 217.6864224692 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) = -231.692660449 A.U. after 9 cycles Convg = 0.5522D-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 -0.000041167 0.000075199 0.000031675 2 6 -0.000017338 0.000068485 -0.000031989 3 6 0.000131508 0.000263998 0.000147217 4 6 -0.000119129 -0.000275802 -0.000273857 5 6 0.000050593 0.000011107 0.000059947 6 6 -0.000015182 0.000053129 0.000032588 7 1 0.000012212 -0.000029194 -0.000035515 8 1 0.000023725 -0.000061567 0.000017067 9 1 0.000007830 -0.000036110 0.000028207 10 1 -0.000023818 -0.000037008 -0.000009444 11 1 -0.000030417 -0.000062249 0.000010283 12 1 0.000004785 0.000019507 0.000010070 13 1 0.000039098 0.000025454 0.000050848 14 1 -0.000045031 0.000023971 0.000006031 15 1 0.000015926 -0.000007420 -0.000025925 16 1 0.000006406 -0.000031499 -0.000017202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275802 RMS 0.000082272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245363 RMS 0.000044640 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.02D+00 RLast= 3.43D-02 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00211 0.00305 0.00667 0.01584 0.01845 Eigenvalues --- 0.02852 0.02876 0.02919 0.03349 0.04204 Eigenvalues --- 0.04407 0.05308 0.05474 0.09085 0.09185 Eigenvalues --- 0.12779 0.12861 0.15304 0.15982 0.16000 Eigenvalues --- 0.16001 0.16005 0.16142 0.21538 0.22000 Eigenvalues --- 0.22104 0.22406 0.28472 0.31518 0.31700 Eigenvalues --- 0.32030 0.32193 0.32254 0.32573 0.33357 Eigenvalues --- 0.33490 0.33571 0.33664 0.33762 0.36404 Eigenvalues --- 0.57109 0.695321000.000001000.000001000.00000 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=-1.27663424D-06. Quartic linear search produced a step of 0.02277. Iteration 1 RMS(Cart)= 0.00200498 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 -0.00002 0.00000 -0.00004 -0.00004 2.48774 R2 2.85209 -0.00002 -0.00001 -0.00012 -0.00013 2.85195 R3 2.03568 0.00001 0.00000 0.00002 0.00002 2.03570 R4 2.02853 0.00000 -0.00001 0.00001 0.00000 2.02853 R5 2.03049 -0.00001 0.00000 -0.00004 -0.00004 2.03044 R6 2.93667 -0.00025 -0.00002 -0.00099 -0.00102 2.93565 R7 2.04763 0.00003 0.00000 0.00012 0.00012 2.04775 R8 2.05338 0.00005 0.00000 0.00017 0.00016 2.05354 R9 2.85048 0.00001 -0.00001 -0.00005 -0.00006 2.85042 R10 2.04908 0.00001 0.00000 0.00009 0.00009 2.04917 R11 2.05425 0.00005 0.00000 0.00018 0.00018 2.05443 R12 2.48744 0.00000 0.00000 -0.00003 -0.00003 2.48741 R13 2.03160 -0.00002 0.00000 -0.00002 -0.00002 2.03158 R14 2.02859 0.00000 -0.00001 0.00000 0.00000 2.02859 R15 2.03113 -0.00001 0.00000 -0.00004 -0.00004 2.03109 A1 2.18220 0.00000 0.00000 -0.00003 -0.00003 2.18217 A2 2.08892 -0.00004 -0.00001 -0.00030 -0.00031 2.08861 A3 2.01204 0.00004 0.00001 0.00034 0.00035 2.01239 A4 2.12677 -0.00002 -0.00001 -0.00020 -0.00021 2.12656 A5 2.12555 -0.00002 -0.00001 -0.00014 -0.00015 2.12540 A6 2.03085 0.00004 0.00001 0.00034 0.00036 2.03121 A7 1.95175 0.00007 0.00002 0.00057 0.00058 1.95233 A8 1.92519 -0.00004 -0.00001 -0.00020 -0.00021 1.92498 A9 1.90389 -0.00002 0.00000 -0.00017 -0.00018 1.90372 A10 1.90534 0.00001 0.00001 0.00028 0.00029 1.90563 A11 1.89271 -0.00001 -0.00001 0.00005 0.00004 1.89276 A12 1.88342 -0.00002 -0.00002 -0.00055 -0.00057 1.88285 A13 1.94999 0.00014 0.00002 0.00084 0.00086 1.95085 A14 1.90787 -0.00003 0.00001 -0.00002 -0.00001 1.90786 A15 1.89579 -0.00001 0.00000 0.00030 0.00031 1.89610 A16 1.91589 -0.00006 0.00000 -0.00043 -0.00043 1.91545 A17 1.91539 -0.00005 -0.00002 -0.00021 -0.00023 1.91516 A18 1.87737 0.00000 -0.00002 -0.00052 -0.00054 1.87684 A19 2.17350 0.00000 0.00000 0.00000 0.00001 2.17351 A20 2.01636 0.00004 0.00001 0.00036 0.00037 2.01673 A21 2.09321 -0.00005 -0.00001 -0.00036 -0.00038 2.09284 A22 2.12561 -0.00002 -0.00001 -0.00023 -0.00025 2.12536 A23 2.12873 -0.00002 0.00000 -0.00013 -0.00013 2.12860 A24 2.02884 0.00004 0.00001 0.00036 0.00038 2.02922 D1 3.13673 0.00007 -0.00008 0.00235 0.00227 3.13900 D2 -0.00675 -0.00001 -0.00003 0.00002 -0.00001 -0.00675 D3 0.00298 0.00003 -0.00001 0.00038 0.00037 0.00335 D4 -3.14050 -0.00005 0.00005 -0.00195 -0.00190 3.14078 D5 -2.04012 -0.00004 0.00012 -0.00241 -0.00230 -2.04241 D6 0.08378 0.00000 0.00014 -0.00182 -0.00168 0.08211 D7 2.14958 -0.00006 0.00012 -0.00272 -0.00260 2.14698 D8 1.09394 0.00001 0.00004 -0.00052 -0.00048 1.09347 D9 -3.06534 0.00004 0.00007 0.00008 0.00014 -3.06520 D10 -0.99954 -0.00002 0.00004 -0.00083 -0.00078 -1.00033 D11 1.18206 0.00001 -0.00008 -0.00030 -0.00038 1.18168 D12 -2.97702 0.00001 -0.00006 -0.00031 -0.00037 -2.97738 D13 -0.93324 -0.00002 -0.00007 -0.00077 -0.00084 -0.93408 D14 -0.95323 0.00000 -0.00009 -0.00061 -0.00070 -0.95393 D15 1.17088 0.00000 -0.00007 -0.00062 -0.00069 1.17019 D16 -3.06853 -0.00002 -0.00009 -0.00108 -0.00116 -3.06970 D17 -3.00109 0.00002 -0.00007 -0.00013 -0.00020 -3.00129 D18 -0.87698 0.00002 -0.00005 -0.00014 -0.00019 -0.87718 D19 1.16679 -0.00001 -0.00007 -0.00060 -0.00067 1.16612 D20 2.10698 -0.00001 0.00031 0.00149 0.00180 2.10878 D21 -1.01817 -0.00001 0.00026 0.00133 0.00159 -1.01657 D22 -0.01250 -0.00003 0.00029 0.00125 0.00154 -0.01095 D23 -3.13764 -0.00002 0.00024 0.00110 0.00133 -3.13631 D24 -2.07230 0.00004 0.00032 0.00227 0.00259 -2.06971 D25 1.08574 0.00004 0.00027 0.00211 0.00238 1.08812 D26 -3.13150 0.00000 -0.00005 -0.00009 -0.00014 -3.13163 D27 0.01198 -0.00001 -0.00004 -0.00072 -0.00076 0.01123 D28 -0.00703 0.00000 0.00000 0.00008 0.00009 -0.00694 D29 3.13645 -0.00002 0.00001 -0.00054 -0.00053 3.13592 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008064 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-6.397063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591501 -3.982251 -2.479136 2 6 0 -1.085422 -3.974489 -3.699396 3 6 0 -1.411475 -3.952256 -1.212489 4 6 0 -1.139490 -2.670759 -0.377571 5 6 0 -1.645018 -1.431705 -1.073547 6 6 0 -2.540308 -0.607135 -0.572419 7 1 0 0.475935 -4.006420 -2.336104 8 1 0 -0.452969 -3.994689 -4.566516 9 1 0 -2.144153 -3.951375 -3.881139 10 1 0 -2.467945 -4.006700 -1.447317 11 1 0 -1.159526 -4.817866 -0.605751 12 1 0 -1.615776 -2.766557 0.591883 13 1 0 -0.068724 -2.586299 -0.209535 14 1 0 -1.234865 -1.248532 -2.050273 15 1 0 -2.875566 0.258676 -1.111252 16 1 0 -2.975606 -0.761417 0.398106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 C 1.509189 2.508289 0.000000 4 C 2.537101 3.568916 1.553480 0.000000 5 C 3.096911 3.697834 2.535157 1.508375 0.000000 6 C 4.338758 4.820140 3.588005 2.501759 1.316279 7 H 1.077248 2.073022 2.197217 2.868700 3.566741 8 H 2.092009 1.073454 3.488558 4.446501 4.493406 9 H 2.092198 1.074465 2.767401 3.863200 3.805317 10 H 2.141563 2.642777 1.083622 2.166539 2.729013 11 H 2.128492 3.207401 1.086688 2.159292 3.452626 12 H 3.458064 4.489482 2.168727 1.084374 2.134560 13 H 2.715340 3.891000 2.162114 1.087156 2.136424 14 H 2.840961 3.189480 2.836053 2.197671 1.075068 15 H 5.007346 5.274731 4.459344 3.483365 2.091186 16 H 4.933178 5.539508 3.901535 2.760178 2.094162 6 7 8 9 10 6 C 0.000000 7 H 4.874776 0.000000 8 H 5.637847 2.416141 0.000000 9 H 4.721070 3.042207 1.825300 0.000000 10 H 3.511086 3.075122 3.713446 2.455890 0.000000 11 H 4.431470 2.515413 4.106642 3.528238 1.754475 12 H 2.621729 3.805998 5.428583 4.657349 2.534262 13 H 3.187083 2.614516 4.595051 4.433003 3.050559 14 H 2.073553 3.257987 3.805814 3.388839 3.080834 15 H 1.073484 5.560922 5.991573 5.092324 4.297968 16 H 1.074805 5.469834 6.439350 5.401767 3.767648 11 12 13 14 15 11 H 0.000000 12 H 2.418752 0.000000 13 H 2.515299 1.751609 0.000000 14 H 3.851294 3.070909 2.556916 0.000000 15 H 5.382527 3.693206 4.096991 2.417713 0.000000 16 H 4.556387 2.430489 3.485597 3.043357 1.824488 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 1.697596 0.135919 -0.286413 2 6 0 2.273911 -0.971053 0.132544 3 6 0 0.659926 0.916850 0.482377 4 6 0 -0.702438 0.958212 -0.262978 5 6 0 -1.352082 -0.402012 -0.317280 6 6 0 -2.537382 -0.683257 0.181273 7 1 0 1.958840 0.541514 -1.249589 8 1 0 3.005988 -1.487302 -0.458940 9 1 0 2.039433 -1.404704 1.087239 10 1 0 0.515218 0.483539 1.464996 11 1 0 1.009976 1.936922 0.615832 12 1 0 -1.362473 1.659855 0.234937 13 1 0 -0.535218 1.325638 -1.272405 14 1 0 -0.772434 -1.174152 -0.790120 15 1 0 -2.954174 -1.670957 0.125595 16 1 0 -3.142338 0.061688 0.665310 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0032039 1.9313543 1.6601160 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 217.6725386027 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) = -231.692661078 A.U. after 8 cycles Convg = 0.6263D-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 0.000019522 -0.000015869 0.000002439 2 6 -0.000015144 -0.000080536 -0.000021763 3 6 0.000017620 0.000078437 0.000076912 4 6 -0.000013831 -0.000092239 -0.000018091 5 6 0.000028822 0.000004609 -0.000022327 6 6 -0.000041474 0.000010080 0.000003455 7 1 0.000003059 0.000035916 0.000009981 8 1 -0.000006912 0.000016952 -0.000001507 9 1 0.000000348 0.000037608 -0.000010511 10 1 0.000002270 0.000006896 -0.000008991 11 1 -0.000005233 -0.000014456 -0.000011198 12 1 0.000004864 0.000005105 -0.000006355 13 1 0.000003282 -0.000000705 -0.000000399 14 1 0.000001763 -0.000007989 -0.000004742 15 1 0.000001764 0.000006487 0.000010704 16 1 -0.000000718 0.000009704 0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092239 RMS 0.000027623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075297 RMS 0.000015148 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= 9.84D-01 RLast= 7.48D-03 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00221 0.00305 0.00597 0.01595 0.01859 Eigenvalues --- 0.02842 0.02874 0.02936 0.03816 0.04234 Eigenvalues --- 0.04577 0.05408 0.05477 0.08869 0.09225 Eigenvalues --- 0.12785 0.12924 0.15817 0.15989 0.16000 Eigenvalues --- 0.16001 0.16012 0.16287 0.21004 0.22005 Eigenvalues --- 0.22117 0.22638 0.26904 0.31605 0.31832 Eigenvalues --- 0.32037 0.32195 0.32323 0.32675 0.33355 Eigenvalues --- 0.33502 0.33572 0.33664 0.33781 0.36522 Eigenvalues --- 0.57109 0.701991000.000001000.000001000.00000 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=-2.00972846D-07. Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.00075649 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48774 0.00004 0.00000 0.00004 0.00004 2.48777 R2 2.85195 0.00002 0.00000 0.00005 0.00005 2.85200 R3 2.03570 0.00000 0.00000 0.00001 0.00001 2.03571 R4 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R5 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R6 2.93565 -0.00008 0.00002 -0.00041 -0.00039 2.93526 R7 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R8 2.05354 0.00000 0.00000 0.00006 0.00006 2.05360 R9 2.85042 0.00003 0.00000 0.00008 0.00008 2.85050 R10 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04916 R11 2.05443 0.00000 0.00000 0.00004 0.00004 2.05447 R12 2.48741 0.00005 0.00000 0.00005 0.00005 2.48746 R13 2.03158 0.00000 0.00000 0.00000 0.00000 2.03158 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03108 A1 2.18217 0.00000 0.00000 0.00000 0.00000 2.18218 A2 2.08861 0.00001 0.00001 -0.00001 -0.00001 2.08860 A3 2.01239 -0.00001 -0.00001 0.00001 0.00001 2.01240 A4 2.12656 0.00000 0.00000 -0.00002 -0.00002 2.12655 A5 2.12540 0.00001 0.00000 0.00002 0.00002 2.12542 A6 2.03121 -0.00001 -0.00001 0.00001 0.00000 2.03121 A7 1.95233 0.00001 -0.00001 0.00016 0.00015 1.95248 A8 1.92498 -0.00001 0.00000 -0.00014 -0.00014 1.92484 A9 1.90372 -0.00001 0.00000 -0.00008 -0.00008 1.90364 A10 1.90563 0.00000 0.00000 0.00004 0.00003 1.90566 A11 1.89276 0.00001 0.00000 0.00014 0.00014 1.89289 A12 1.88285 0.00000 0.00001 -0.00011 -0.00011 1.88275 A13 1.95085 0.00000 -0.00001 0.00012 0.00011 1.95096 A14 1.90786 0.00001 0.00000 0.00006 0.00006 1.90792 A15 1.89610 0.00000 -0.00001 0.00004 0.00003 1.89614 A16 1.91545 0.00000 0.00001 -0.00010 -0.00010 1.91536 A17 1.91516 0.00000 0.00000 -0.00002 -0.00002 1.91514 A18 1.87684 0.00000 0.00001 -0.00010 -0.00009 1.87674 A19 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A20 2.01673 -0.00001 -0.00001 0.00004 0.00003 2.01676 A21 2.09284 0.00001 0.00001 -0.00005 -0.00004 2.09279 A22 2.12536 0.00001 0.00000 0.00000 0.00000 2.12536 A23 2.12860 0.00001 0.00000 -0.00001 -0.00001 2.12859 A24 2.02922 -0.00001 -0.00001 0.00001 0.00001 2.02923 D1 3.13900 -0.00002 -0.00004 -0.00023 -0.00027 3.13873 D2 -0.00675 0.00003 0.00000 0.00087 0.00087 -0.00588 D3 0.00335 -0.00001 -0.00001 -0.00015 -0.00016 0.00320 D4 3.14078 0.00004 0.00003 0.00095 0.00098 -3.14142 D5 -2.04241 0.00000 0.00004 -0.00153 -0.00150 -2.04391 D6 0.08211 0.00000 0.00003 -0.00148 -0.00145 0.08065 D7 2.14698 -0.00001 0.00004 -0.00175 -0.00171 2.14526 D8 1.09347 -0.00001 0.00001 -0.00161 -0.00160 1.09186 D9 -3.06520 -0.00001 0.00000 -0.00156 -0.00156 -3.06676 D10 -1.00033 -0.00002 0.00001 -0.00183 -0.00182 -1.00215 D11 1.18168 0.00000 0.00001 -0.00027 -0.00026 1.18142 D12 -2.97738 0.00000 0.00001 -0.00028 -0.00027 -2.97765 D13 -0.93408 0.00000 0.00001 -0.00034 -0.00033 -0.93441 D14 -0.95393 0.00000 0.00001 -0.00022 -0.00021 -0.95414 D15 1.17019 0.00000 0.00001 -0.00023 -0.00022 1.16997 D16 -3.06970 0.00000 0.00002 -0.00029 -0.00028 -3.06997 D17 -3.00129 0.00000 0.00000 -0.00018 -0.00018 -3.00147 D18 -0.87718 0.00000 0.00000 -0.00019 -0.00019 -0.87736 D19 1.16612 0.00000 0.00001 -0.00026 -0.00025 1.16588 D20 2.10878 0.00000 -0.00003 -0.00034 -0.00036 2.10842 D21 -1.01657 0.00000 -0.00003 -0.00019 -0.00021 -1.01678 D22 -0.01095 0.00000 -0.00003 -0.00042 -0.00045 -0.01140 D23 -3.13631 0.00000 -0.00002 -0.00027 -0.00029 -3.13660 D24 -2.06971 0.00000 -0.00004 -0.00022 -0.00026 -2.06998 D25 1.08812 0.00000 -0.00004 -0.00007 -0.00011 1.08801 D26 -3.13163 -0.00001 0.00000 -0.00016 -0.00016 -3.13179 D27 0.01123 0.00001 0.00001 0.00015 0.00016 0.01139 D28 -0.00694 -0.00001 0.00000 -0.00031 -0.00031 -0.00726 D29 3.13592 0.00000 0.00001 -0.00001 0.00000 3.13592 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003481 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.006565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591548 -3.981873 -2.479324 2 6 0 -1.085564 -3.975530 -3.699574 3 6 0 -1.411486 -3.951983 -1.212621 4 6 0 -1.139566 -2.670857 -0.377497 5 6 0 -1.644707 -1.431471 -1.073253 6 6 0 -2.540268 -0.607064 -0.572265 7 1 0 0.475935 -4.004578 -2.336355 8 1 0 -0.453124 -3.995331 -4.566711 9 1 0 -2.144310 -3.952999 -3.881287 10 1 0 -2.467940 -4.006372 -1.447564 11 1 0 -1.159672 -4.817858 -0.606148 12 1 0 -1.616092 -2.766714 0.591830 13 1 0 -0.068822 -2.586585 -0.209095 14 1 0 -1.234153 -1.247955 -2.049746 15 1 0 -2.875109 0.259051 -1.110866 16 1 0 -2.975983 -0.761657 0.398020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316474 0.000000 3 C 1.509215 2.508329 0.000000 4 C 2.537078 3.569494 1.553273 0.000000 5 C 3.096890 3.698978 2.535112 1.508417 0.000000 6 C 4.338631 4.821078 3.587852 2.501827 1.316307 7 H 1.077254 2.073038 2.197249 2.868063 3.565589 8 H 2.092015 1.073451 3.488589 4.446904 4.494162 9 H 2.092224 1.074463 2.767455 3.863928 3.806936 10 H 2.141489 2.642625 1.083628 2.166384 2.729090 11 H 2.128480 3.206914 1.086720 2.159236 3.452689 12 H 3.458076 4.489860 2.168587 1.084370 2.134524 13 H 2.715513 3.891835 2.161972 1.087177 2.136463 14 H 2.841089 3.191188 2.836193 2.197730 1.075068 15 H 5.007272 5.275942 4.459300 3.483433 2.091213 16 H 4.932994 5.540122 3.901281 2.760235 2.094181 6 7 8 9 10 6 C 0.000000 7 H 4.873663 0.000000 8 H 5.638450 2.416138 0.000000 9 H 4.722466 3.042229 1.825296 0.000000 10 H 3.510936 3.075118 3.713311 2.455726 0.000000 11 H 4.431476 2.515999 4.106315 3.527609 1.754439 12 H 2.621699 3.805673 5.428861 4.657795 2.534072 13 H 3.187231 2.613943 4.595767 4.433929 3.050470 14 H 2.073554 3.256611 3.806993 3.391193 3.081188 15 H 1.073483 5.559663 5.992382 5.094180 4.298021 16 H 1.074802 5.468920 6.439722 5.402667 3.767289 11 12 13 14 15 11 H 0.000000 12 H 2.418814 0.000000 13 H 2.515190 1.751563 0.000000 14 H 3.851458 3.070900 2.556937 0.000000 15 H 5.382609 3.693177 4.097083 2.417706 0.000000 16 H 4.556326 2.430457 3.485762 3.043356 1.824489 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 1.697354 0.135721 -0.286720 2 6 0 2.274842 -0.970451 0.132799 3 6 0 0.659746 0.916632 0.482224 4 6 0 -0.702579 0.958225 -0.262758 5 6 0 -1.352346 -0.401969 -0.317508 6 6 0 -2.537439 -0.683445 0.181483 7 1 0 1.957419 0.540537 -1.250548 8 1 0 3.006615 -1.486840 -0.458933 9 1 0 2.040925 -1.403815 1.087758 10 1 0 0.515230 0.483161 1.464806 11 1 0 1.010018 1.936634 0.615892 12 1 0 -1.362583 1.659652 0.235493 13 1 0 -0.535601 1.326086 -1.272090 14 1 0 -0.772942 -1.173931 -0.790937 15 1 0 -2.954370 -1.671059 0.125326 16 1 0 -3.142171 0.061293 0.666112 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0047017 1.9308689 1.6599207 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 217.6689255565 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) = -231.692661189 A.U. after 8 cycles Convg = 0.5126D-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 0.000014155 -0.000003485 -0.000015296 2 6 -0.000000858 0.000014285 0.000006624 3 6 -0.000014650 -0.000007353 0.000017805 4 6 0.000016328 -0.000010829 0.000032077 5 6 -0.000005887 0.000003295 -0.000020171 6 6 0.000008569 -0.000002093 0.000004160 7 1 0.000000395 0.000007281 0.000010352 8 1 -0.000006636 -0.000006598 -0.000003029 9 1 -0.000001642 -0.000007811 -0.000008757 10 1 0.000000157 0.000005096 -0.000005503 11 1 -0.000000926 0.000007220 -0.000010881 12 1 0.000000605 -0.000001435 -0.000003065 13 1 -0.000006572 0.000004409 -0.000006143 14 1 0.000008666 -0.000007168 -0.000004811 15 1 -0.000006372 -0.000001183 0.000004895 16 1 -0.000005334 0.000006369 0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032077 RMS 0.000009427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025420 RMS 0.000006534 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.10D+00 RLast= 4.35D-03 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00236 0.00287 0.00413 0.01594 0.01873 Eigenvalues --- 0.02858 0.02877 0.02987 0.04178 0.04364 Eigenvalues --- 0.04966 0.05469 0.05586 0.08826 0.09217 Eigenvalues --- 0.12790 0.12971 0.15985 0.15998 0.16001 Eigenvalues --- 0.16007 0.16031 0.16556 0.21950 0.22019 Eigenvalues --- 0.22162 0.23347 0.26901 0.31676 0.31708 Eigenvalues --- 0.32038 0.32166 0.32341 0.32756 0.33364 Eigenvalues --- 0.33548 0.33574 0.33666 0.33837 0.36583 Eigenvalues --- 0.57116 0.692311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.54621576D-08. Quartic linear search produced a step of 0.10911. Iteration 1 RMS(Cart)= 0.00060314 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48777 0.00001 0.00000 0.00001 0.00002 2.48779 R2 2.85200 0.00001 0.00001 0.00004 0.00004 2.85204 R3 2.03571 0.00000 0.00000 0.00000 0.00000 2.03572 R4 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02852 R5 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R6 2.93526 0.00000 -0.00004 -0.00007 -0.00012 2.93514 R7 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R8 2.05360 -0.00001 0.00001 -0.00003 -0.00002 2.05358 R9 2.85050 0.00001 0.00001 0.00002 0.00003 2.85053 R10 2.04916 0.00000 0.00000 -0.00001 -0.00001 2.04915 R11 2.05447 -0.00001 0.00000 -0.00002 -0.00001 2.05445 R12 2.48746 0.00001 0.00001 0.00001 0.00002 2.48748 R13 2.03158 0.00001 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02858 R15 2.03108 0.00000 0.00000 0.00000 0.00000 2.03108 A1 2.18218 0.00000 0.00000 -0.00001 -0.00001 2.18217 A2 2.08860 0.00001 0.00000 0.00005 0.00005 2.08865 A3 2.01240 -0.00001 0.00000 -0.00005 -0.00005 2.01235 A4 2.12655 0.00000 0.00000 0.00002 0.00001 2.12656 A5 2.12542 0.00001 0.00000 0.00004 0.00004 2.12546 A6 2.03121 -0.00001 0.00000 -0.00005 -0.00005 2.03116 A7 1.95248 -0.00001 0.00002 -0.00002 0.00000 1.95248 A8 1.92484 0.00000 -0.00002 -0.00005 -0.00006 1.92478 A9 1.90364 0.00000 -0.00001 -0.00003 -0.00004 1.90360 A10 1.90566 0.00001 0.00000 0.00005 0.00005 1.90571 A11 1.89289 0.00000 0.00002 0.00003 0.00005 1.89294 A12 1.88275 0.00000 -0.00001 0.00002 0.00000 1.88275 A13 1.95096 -0.00003 0.00001 -0.00010 -0.00009 1.95087 A14 1.90792 0.00001 0.00001 0.00007 0.00008 1.90800 A15 1.89614 0.00001 0.00000 0.00002 0.00002 1.89616 A16 1.91536 0.00001 -0.00001 0.00005 0.00004 1.91540 A17 1.91514 0.00000 0.00000 -0.00006 -0.00007 1.91507 A18 1.87674 0.00000 -0.00001 0.00002 0.00001 1.87675 A19 2.17352 0.00000 0.00000 -0.00001 -0.00001 2.17350 A20 2.01676 -0.00001 0.00000 -0.00004 -0.00004 2.01672 A21 2.09279 0.00001 0.00000 0.00005 0.00005 2.09284 A22 2.12536 0.00000 0.00000 0.00002 0.00002 2.12538 A23 2.12859 0.00001 0.00000 0.00003 0.00003 2.12862 A24 2.02923 -0.00001 0.00000 -0.00005 -0.00005 2.02918 D1 3.13873 0.00001 -0.00003 0.00023 0.00020 3.13894 D2 -0.00588 -0.00001 0.00009 -0.00015 -0.00006 -0.00594 D3 0.00320 0.00001 -0.00002 0.00021 0.00020 0.00339 D4 -3.14142 -0.00001 0.00011 -0.00017 -0.00006 -3.14148 D5 -2.04391 -0.00001 -0.00016 -0.00096 -0.00112 -2.04503 D6 0.08065 0.00000 -0.00016 -0.00094 -0.00110 0.07956 D7 2.14526 0.00000 -0.00019 -0.00097 -0.00115 2.14411 D8 1.09186 -0.00001 -0.00017 -0.00094 -0.00111 1.09075 D9 -3.06676 0.00000 -0.00017 -0.00092 -0.00109 -3.06785 D10 -1.00215 0.00000 -0.00020 -0.00095 -0.00115 -1.00329 D11 1.18142 0.00000 -0.00003 -0.00025 -0.00028 1.18114 D12 -2.97765 0.00000 -0.00003 -0.00020 -0.00023 -2.97788 D13 -0.93441 0.00000 -0.00004 -0.00012 -0.00016 -0.93457 D14 -0.95414 0.00000 -0.00002 -0.00021 -0.00024 -0.95437 D15 1.16997 0.00000 -0.00002 -0.00016 -0.00019 1.16979 D16 -3.06997 0.00001 -0.00003 -0.00009 -0.00012 -3.07009 D17 -3.00147 -0.00001 -0.00002 -0.00028 -0.00030 -3.00177 D18 -0.87736 0.00000 -0.00002 -0.00023 -0.00025 -0.87761 D19 1.16588 0.00000 -0.00003 -0.00015 -0.00018 1.16570 D20 2.10842 0.00000 -0.00004 0.00030 0.00026 2.10867 D21 -1.01678 0.00000 -0.00002 0.00026 0.00024 -1.01655 D22 -0.01140 0.00000 -0.00005 0.00023 0.00018 -0.01122 D23 -3.13660 0.00000 -0.00003 0.00020 0.00017 -3.13644 D24 -2.06998 0.00000 -0.00003 0.00021 0.00018 -2.06979 D25 1.08801 0.00000 -0.00001 0.00018 0.00017 1.08818 D26 -3.13179 0.00000 -0.00002 0.00006 0.00004 -3.13175 D27 0.01139 0.00000 0.00002 -0.00002 0.00000 0.01139 D28 -0.00726 0.00000 -0.00003 0.00009 0.00006 -0.00720 D29 3.13592 0.00000 0.00000 0.00002 0.00002 3.13594 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003023 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-2.380004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591578 -3.981395 -2.479460 2 6 0 -1.085603 -3.975976 -3.699719 3 6 0 -1.411563 -3.951851 -1.212753 4 6 0 -1.139728 -2.670973 -0.377336 5 6 0 -1.644601 -1.431452 -1.073084 6 6 0 -2.540043 -0.606899 -0.572097 7 1 0 0.475920 -4.003007 -2.336426 8 1 0 -0.453165 -3.995653 -4.566852 9 1 0 -2.144366 -3.954599 -3.881478 10 1 0 -2.467993 -4.006252 -1.447803 11 1 0 -1.159727 -4.817890 -0.606541 12 1 0 -1.616439 -2.766913 0.591885 13 1 0 -0.069017 -2.586766 -0.208736 14 1 0 -1.233922 -1.247999 -2.049544 15 1 0 -2.874736 0.259284 -1.110669 16 1 0 -2.975849 -0.761433 0.398158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316482 0.000000 3 C 1.509237 2.508353 0.000000 4 C 2.537045 3.569901 1.553211 0.000000 5 C 3.096605 3.699499 2.535000 1.508434 0.000000 6 C 4.338407 4.821628 3.587842 2.501842 1.316317 7 H 1.077254 2.073078 2.197237 2.867519 3.564483 8 H 2.092024 1.073445 3.488614 4.447267 4.494559 9 H 2.092254 1.074463 2.767508 3.864713 3.808295 10 H 2.141464 2.642546 1.083629 2.166369 2.729099 11 H 2.128460 3.206566 1.086709 2.159210 3.452641 12 H 3.458102 4.490155 2.168588 1.084366 2.134566 13 H 2.715557 3.892341 2.161930 1.087170 2.136426 14 H 2.840578 3.191697 2.835946 2.197727 1.075076 15 H 5.006971 5.276514 4.459255 3.483452 2.091227 16 H 4.932909 5.540660 3.901384 2.760267 2.094206 6 7 8 9 10 6 C 0.000000 7 H 4.872621 0.000000 8 H 5.638863 2.416206 0.000000 9 H 4.723945 3.042273 1.825262 0.000000 10 H 3.511075 3.075107 3.713234 2.455642 0.000000 11 H 4.431580 2.516322 4.106015 3.527038 1.754434 12 H 2.621747 3.805378 5.429141 4.658357 2.534054 13 H 3.187142 2.613381 4.596271 4.434758 3.050461 14 H 2.073599 3.255139 3.807364 3.392723 3.081068 15 H 1.073477 5.558462 5.992803 5.095844 4.298126 16 H 1.074803 5.468132 6.440142 5.403976 3.767537 11 12 13 14 15 11 H 0.000000 12 H 2.418950 0.000000 13 H 2.515117 1.751560 0.000000 14 H 3.851218 3.070923 2.556927 0.000000 15 H 5.382666 3.693219 4.097017 2.417780 0.000000 16 H 4.556596 2.430530 3.485661 3.043403 1.824457 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 1.697058 0.135528 -0.287031 2 6 0 2.275395 -0.970048 0.132913 3 6 0 0.659660 0.916560 0.482118 4 6 0 -0.702752 0.958274 -0.262568 5 6 0 -1.352385 -0.401998 -0.317448 6 6 0 -2.537473 -0.683622 0.181498 7 1 0 1.956154 0.539757 -1.251367 8 1 0 3.007086 -1.486464 -0.458887 9 1 0 2.042483 -1.402775 1.088407 10 1 0 0.515357 0.483080 1.464729 11 1 0 1.010107 1.936499 0.615711 12 1 0 -1.362731 1.659577 0.235880 13 1 0 -0.535985 1.326255 -1.271884 14 1 0 -0.772864 -1.173838 -0.790950 15 1 0 -2.954312 -1.671265 0.125297 16 1 0 -3.142306 0.061004 0.666174 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056440 1.9306383 1.6598302 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 217.6679448742 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) = -231.692661217 A.U. after 8 cycles Convg = 0.4019D-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 0.000001863 0.000005324 -0.000015362 2 6 0.000004525 -0.000006256 0.000016228 3 6 -0.000013500 -0.000024444 -0.000007394 4 6 0.000014870 0.000017880 0.000021171 5 6 -0.000015092 0.000011307 -0.000000461 6 6 0.000013887 -0.000009450 -0.000003633 7 1 0.000001420 0.000000727 0.000003073 8 1 0.000000208 0.000001365 -0.000005076 9 1 -0.000001733 0.000000349 -0.000002378 10 1 -0.000001089 0.000004817 0.000000074 11 1 0.000001207 0.000000316 -0.000002296 12 1 -0.000002020 -0.000002053 -0.000003142 13 1 0.000000308 -0.000000587 -0.000002260 14 1 0.000001341 -0.000004196 0.000000142 15 1 -0.000003820 0.000003700 -0.000000137 16 1 -0.000002376 0.000001200 0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024444 RMS 0.000008198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022986 RMS 0.000003952 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= 1.19D+00 RLast= 2.89D-03 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00224 0.00281 0.00325 0.01596 0.01904 Eigenvalues --- 0.02857 0.02881 0.03019 0.04235 0.04452 Eigenvalues --- 0.05026 0.05340 0.05477 0.09006 0.09219 Eigenvalues --- 0.12798 0.13024 0.15326 0.15987 0.16000 Eigenvalues --- 0.16002 0.16009 0.16173 0.21683 0.22006 Eigenvalues --- 0.22156 0.22996 0.29010 0.31321 0.31684 Eigenvalues --- 0.32041 0.32189 0.32363 0.32848 0.33369 Eigenvalues --- 0.33571 0.33590 0.33667 0.34094 0.36918 Eigenvalues --- 0.57128 0.727851000.000001000.000001000.00000 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=-1.12906808D-08. Quartic linear search produced a step of 0.24168. Iteration 1 RMS(Cart)= 0.00042788 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 -0.00001 0.00000 -0.00002 -0.00001 2.48778 R2 2.85204 0.00001 0.00001 0.00002 0.00003 2.85207 R3 2.03572 0.00000 0.00000 0.00001 0.00001 2.03572 R4 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R5 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R6 2.93514 0.00002 -0.00003 0.00007 0.00004 2.93519 R7 2.04776 0.00000 0.00000 0.00000 0.00000 2.04777 R8 2.05358 0.00000 -0.00001 0.00000 -0.00001 2.05357 R9 2.85053 0.00001 0.00001 0.00002 0.00003 2.85056 R10 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R11 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R12 2.48748 -0.00001 0.00000 -0.00001 -0.00001 2.48747 R13 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R14 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.18217 0.00000 0.00000 0.00000 0.00000 2.18217 A2 2.08865 0.00000 0.00001 0.00002 0.00003 2.08868 A3 2.01235 0.00000 -0.00001 -0.00002 -0.00003 2.01232 A4 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A5 2.12546 0.00000 0.00001 0.00001 0.00001 2.12548 A6 2.03116 0.00000 -0.00001 -0.00002 -0.00003 2.03113 A7 1.95248 0.00000 0.00000 -0.00002 -0.00002 1.95246 A8 1.92478 0.00000 -0.00002 0.00003 0.00001 1.92480 A9 1.90360 0.00000 -0.00001 -0.00003 -0.00004 1.90355 A10 1.90571 0.00000 0.00001 0.00000 0.00001 1.90572 A11 1.89294 0.00000 0.00001 0.00000 0.00001 1.89295 A12 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A13 1.95087 -0.00001 -0.00002 -0.00002 -0.00004 1.95083 A14 1.90800 0.00000 0.00002 -0.00002 0.00000 1.90800 A15 1.89616 0.00000 0.00001 0.00000 0.00000 1.89616 A16 1.91540 0.00000 0.00001 -0.00001 0.00000 1.91540 A17 1.91507 0.00000 -0.00002 0.00002 0.00000 1.91508 A18 1.87675 0.00000 0.00000 0.00003 0.00003 1.87678 A19 2.17350 0.00000 0.00000 0.00001 0.00001 2.17351 A20 2.01672 0.00000 -0.00001 -0.00003 -0.00004 2.01668 A21 2.09284 0.00000 0.00001 0.00002 0.00004 2.09288 A22 2.12538 0.00000 0.00000 0.00002 0.00002 2.12540 A23 2.12862 0.00000 0.00001 0.00001 0.00001 2.12863 A24 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02915 D1 3.13894 0.00000 0.00005 -0.00005 0.00000 3.13894 D2 -0.00594 0.00000 -0.00001 0.00009 0.00008 -0.00586 D3 0.00339 0.00000 0.00005 -0.00011 -0.00006 0.00333 D4 -3.14148 0.00000 -0.00001 0.00003 0.00002 -3.14147 D5 -2.04503 0.00000 -0.00027 -0.00035 -0.00062 -2.04565 D6 0.07956 0.00000 -0.00026 -0.00034 -0.00061 0.07895 D7 2.14411 0.00000 -0.00028 -0.00031 -0.00059 2.14352 D8 1.09075 0.00000 -0.00027 -0.00029 -0.00056 1.09019 D9 -3.06785 0.00000 -0.00026 -0.00028 -0.00055 -3.06840 D10 -1.00329 0.00000 -0.00028 -0.00026 -0.00053 -1.00383 D11 1.18114 0.00000 -0.00007 0.00033 0.00027 1.18141 D12 -2.97788 0.00000 -0.00006 0.00030 0.00024 -2.97764 D13 -0.93457 0.00000 -0.00004 0.00032 0.00028 -0.93429 D14 -0.95437 0.00000 -0.00006 0.00031 0.00025 -0.95412 D15 1.16979 0.00000 -0.00005 0.00028 0.00023 1.17002 D16 -3.07009 0.00000 -0.00003 0.00030 0.00027 -3.06982 D17 -3.00177 0.00000 -0.00007 0.00028 0.00021 -3.00156 D18 -0.87761 0.00000 -0.00006 0.00025 0.00019 -0.87742 D19 1.16570 0.00000 -0.00004 0.00027 0.00023 1.16592 D20 2.10867 0.00000 0.00006 0.00033 0.00039 2.10906 D21 -1.01655 0.00000 0.00006 0.00031 0.00037 -1.01618 D22 -0.01122 0.00000 0.00004 0.00037 0.00041 -0.01081 D23 -3.13644 0.00000 0.00004 0.00035 0.00039 -3.13605 D24 -2.06979 0.00000 0.00004 0.00033 0.00037 -2.06942 D25 1.08818 0.00000 0.00004 0.00031 0.00035 1.08852 D26 -3.13175 0.00000 0.00001 0.00000 0.00001 -3.13174 D27 0.01139 0.00000 0.00000 -0.00003 -0.00003 0.01136 D28 -0.00720 0.00000 0.00001 0.00002 0.00003 -0.00717 D29 3.13594 0.00000 0.00000 -0.00001 -0.00001 3.13593 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-6.761856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0773 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0745 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5532 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5084 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -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) 125.0292 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6709 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.2991 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.843 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.78 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3768 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.869 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.2818 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.068 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.1893 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.4577 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.8736 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7766 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3202 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.642 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7442 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7256 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.53 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.5326 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5497 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.9111 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7755 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2634 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.8478 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.3403 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.1943 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9937 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -117.1716 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 4.5583 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 122.8485 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 62.4954 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -175.7748 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -57.4845 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 67.6745 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -170.6201 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -53.5471 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -54.6816 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 67.0238 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -175.9032 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -171.9888 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -50.2834 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 66.7896 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.818 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -58.2438 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -0.6428 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -179.7045 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -118.5903 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 62.348 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.4361 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.6526 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4127 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591578 -3.981395 -2.479460 2 6 0 -1.085603 -3.975976 -3.699719 3 6 0 -1.411563 -3.951851 -1.212753 4 6 0 -1.139728 -2.670973 -0.377336 5 6 0 -1.644601 -1.431452 -1.073084 6 6 0 -2.540043 -0.606899 -0.572097 7 1 0 0.475920 -4.003007 -2.336426 8 1 0 -0.453165 -3.995653 -4.566852 9 1 0 -2.144366 -3.954599 -3.881478 10 1 0 -2.467993 -4.006252 -1.447803 11 1 0 -1.159727 -4.817890 -0.606541 12 1 0 -1.616439 -2.766913 0.591885 13 1 0 -0.069017 -2.586766 -0.208736 14 1 0 -1.233922 -1.247999 -2.049544 15 1 0 -2.874736 0.259284 -1.110669 16 1 0 -2.975849 -0.761433 0.398158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316482 0.000000 3 C 1.509237 2.508353 0.000000 4 C 2.537045 3.569901 1.553211 0.000000 5 C 3.096605 3.699499 2.535000 1.508434 0.000000 6 C 4.338407 4.821628 3.587842 2.501842 1.316317 7 H 1.077254 2.073078 2.197237 2.867519 3.564483 8 H 2.092024 1.073445 3.488614 4.447267 4.494559 9 H 2.092254 1.074463 2.767508 3.864713 3.808295 10 H 2.141464 2.642546 1.083629 2.166369 2.729099 11 H 2.128460 3.206566 1.086709 2.159210 3.452641 12 H 3.458102 4.490155 2.168588 1.084366 2.134566 13 H 2.715557 3.892341 2.161930 1.087170 2.136426 14 H 2.840578 3.191697 2.835946 2.197727 1.075076 15 H 5.006971 5.276514 4.459255 3.483452 2.091227 16 H 4.932909 5.540660 3.901384 2.760267 2.094206 6 7 8 9 10 6 C 0.000000 7 H 4.872621 0.000000 8 H 5.638863 2.416206 0.000000 9 H 4.723945 3.042273 1.825262 0.000000 10 H 3.511075 3.075107 3.713234 2.455642 0.000000 11 H 4.431580 2.516322 4.106015 3.527038 1.754434 12 H 2.621747 3.805378 5.429141 4.658357 2.534054 13 H 3.187142 2.613381 4.596271 4.434758 3.050461 14 H 2.073599 3.255139 3.807364 3.392723 3.081068 15 H 1.073477 5.558462 5.992803 5.095844 4.298126 16 H 1.074803 5.468132 6.440142 5.403976 3.767537 11 12 13 14 15 11 H 0.000000 12 H 2.418950 0.000000 13 H 2.515117 1.751560 0.000000 14 H 3.851218 3.070923 2.556927 0.000000 15 H 5.382666 3.693219 4.097017 2.417780 0.000000 16 H 4.556596 2.430530 3.485661 3.043403 1.824457 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 1.697058 0.135528 -0.287031 2 6 0 2.275395 -0.970048 0.132913 3 6 0 0.659660 0.916560 0.482118 4 6 0 -0.702752 0.958274 -0.262568 5 6 0 -1.352385 -0.401998 -0.317448 6 6 0 -2.537473 -0.683622 0.181498 7 1 0 1.956154 0.539757 -1.251367 8 1 0 3.007086 -1.486464 -0.458887 9 1 0 2.042483 -1.402775 1.088407 10 1 0 0.515357 0.483080 1.464729 11 1 0 1.010107 1.936499 0.615711 12 1 0 -1.362731 1.659577 0.235880 13 1 0 -0.535985 1.326255 -1.271884 14 1 0 -0.772864 -1.173838 -0.790950 15 1 0 -2.954312 -1.671265 0.125297 16 1 0 -3.142306 0.061004 0.666174 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056440 1.9306383 1.6598302 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43554 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59833 0.60600 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02703 1.04080 Alpha virt. eigenvalues -- 1.08682 1.10364 1.11572 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29575 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53729 1.59666 1.63880 1.66021 Alpha virt. eigenvalues -- 1.73926 1.77062 2.01315 2.08162 2.33008 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288903 0.541969 0.270170 -0.091481 -0.000173 0.000198 2 C 0.541969 5.195659 -0.078906 0.000613 0.000110 0.000054 3 C 0.270170 -0.078906 5.455951 0.248842 -0.090468 0.000540 4 C -0.091481 0.000613 0.248842 5.462635 0.265665 -0.080367 5 C -0.000173 0.000110 -0.090468 0.265665 5.290716 0.544557 6 C 0.000198 0.000054 0.000540 -0.080367 0.544557 5.195748 7 H 0.397759 -0.041061 -0.040627 0.000040 0.000154 0.000000 8 H -0.051579 0.395995 0.002579 -0.000071 0.000002 0.000000 9 H -0.054378 0.399407 -0.001786 0.000001 0.000067 0.000004 10 H -0.048855 0.001848 0.388734 -0.041346 -0.000314 0.000864 11 H -0.048688 0.001063 0.386852 -0.044841 0.004086 -0.000026 12 H 0.003526 -0.000048 -0.037512 0.393965 -0.050609 0.001972 13 H -0.001453 0.000181 -0.048719 0.383748 -0.048371 0.000667 14 H 0.004258 0.001674 -0.001724 -0.039526 0.394989 -0.038973 15 H 0.000001 0.000000 -0.000070 0.002671 -0.051775 0.396779 16 H -0.000001 0.000000 0.000013 -0.001840 -0.054819 0.399796 7 8 9 10 11 12 1 C 0.397759 -0.051579 -0.054378 -0.048855 -0.048688 0.003526 2 C -0.041061 0.395995 0.399407 0.001848 0.001063 -0.000048 3 C -0.040627 0.002579 -0.001786 0.388734 0.386852 -0.037512 4 C 0.000040 -0.000071 0.000001 -0.041346 -0.044841 0.393965 5 C 0.000154 0.000002 0.000067 -0.000314 0.004086 -0.050609 6 C 0.000000 0.000000 0.000004 0.000864 -0.000026 0.001972 7 H 0.460405 -0.002096 0.002299 0.002209 -0.000657 -0.000037 8 H -0.002096 0.466343 -0.021368 0.000054 -0.000063 0.000001 9 H 0.002299 -0.021368 0.464947 0.002247 0.000055 0.000000 10 H 0.002209 0.000054 0.002247 0.489423 -0.021923 -0.000746 11 H -0.000657 -0.000063 0.000055 -0.021923 0.503838 -0.002192 12 H -0.000037 0.000001 0.000000 -0.000746 -0.002192 0.491678 13 H 0.001976 0.000000 0.000006 0.003158 -0.000459 -0.023287 14 H 0.000078 0.000035 0.000050 0.000338 0.000020 0.002173 15 H 0.000000 0.000000 0.000000 -0.000011 0.000001 0.000058 16 H 0.000000 0.000000 0.000000 0.000046 -0.000001 0.002396 13 14 15 16 1 C -0.001453 0.004258 0.000001 -0.000001 2 C 0.000181 0.001674 0.000000 0.000000 3 C -0.048719 -0.001724 -0.000070 0.000013 4 C 0.383748 -0.039526 0.002671 -0.001840 5 C -0.048371 0.394989 -0.051775 -0.054819 6 C 0.000667 -0.038973 0.396779 0.399796 7 H 0.001976 0.000078 0.000000 0.000000 8 H 0.000000 0.000035 0.000000 0.000000 9 H 0.000006 0.000050 0.000000 0.000000 10 H 0.003158 0.000338 -0.000011 0.000046 11 H -0.000459 0.000020 0.000001 -0.000001 12 H -0.023287 0.002173 0.000058 0.002396 13 H 0.514267 -0.000049 -0.000066 0.000083 14 H -0.000049 0.441876 -0.001941 0.002189 15 H -0.000066 -0.001941 0.467842 -0.021970 16 H 0.000083 0.002189 -0.021970 0.472544 Mulliken atomic charges: 1 1 C -0.210177 2 C -0.418559 3 C -0.453869 4 C -0.458707 5 C -0.203819 6 C -0.421813 7 H 0.219557 8 H 0.210167 9 H 0.208449 10 H 0.224274 11 H 0.222935 12 H 0.218663 13 H 0.218318 14 H 0.234533 15 H 0.208481 16 H 0.201565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009381 2 C 0.000058 3 C -0.006660 4 C -0.021725 5 C 0.030714 6 C -0.011767 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): = 771.9492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0503 YY= -37.4370 ZZ= -39.2184 XY= -0.8886 XZ= -2.1027 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1484 YY= 1.4649 ZZ= -0.3165 XY= -0.8886 XZ= -2.1027 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7449 YYY= -0.4747 ZZZ= -0.0848 XYY= -0.1284 XXY= -4.9239 XXZ= 1.0510 XZZ= 4.0010 YZZ= 0.8146 YYZ= 0.1318 XYZ= -1.8102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6809 YYYY= -212.9469 ZZZZ= -90.0143 XXXY= -11.2012 XXXZ= -30.3036 YYYX= 2.8036 YYYZ= 1.4221 ZZZX= -2.5826 ZZZY= -2.9678 XXYY= -148.5064 XXZZ= -145.8409 YYZZ= -50.9684 XXYZ= 1.3025 YYXZ= 0.0219 ZZXY= -3.3500 N-N= 2.176679448742D+02 E-N=-9.735527820807D+02 KE= 2.312811210183D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Gauche_3_HF_OPTFREQ_kga08||0,1|C,-0.591577616 8,-3.9813952585,-2.4794597772|C,-1.0856032089,-3.9759759432,-3.6997194 467|C,-1.4115630421,-3.9518513219,-1.2127527139|C,-1.1397275852,-2.670 9729155,-0.3773364234|C,-1.6446013883,-1.4314520492,-1.0730838698|C,-2 .5400429642,-0.6068993778,-0.5720972076|H,0.4759199773,-4.0030074584,- 2.3364260226|H,-0.4531651507,-3.9956531774,-4.5668516323|H,-2.14436572 41,-3.9545990937,-3.8814782401|H,-2.467992924,-4.0062515045,-1.4478025 99|H,-1.1597269379,-4.817890023,-0.6065414356|H,-1.6164388887,-2.76691 2572,0.5918852824|H,-0.06901659,-2.5867658549,-0.2087357462|H,-1.23392 20185,-1.2479994774,-2.049544367|H,-2.8747363359,0.2592835381,-1.11066 94367|H,-2.975848602,-0.7614325107,0.3981576356||Version=IA32W-G03RevE .01|State=1-A|HF=-231.6926612|RMSD=4.019e-009|RMSF=8.198e-006|Thermal= 0.|Dipole=0.0683334,-0.1012379,0.055102|PG=C01 [X(C6H10)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:35:23 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_3_HF_OPTFREQ_kga08 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_3_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.5915776168,-3.9813952585,-2.4794597772 C,0,-1.0856032089,-3.9759759432,-3.6997194467 C,0,-1.4115630421,-3.9518513219,-1.2127527139 C,0,-1.1397275852,-2.6709729155,-0.3773364234 C,0,-1.6446013883,-1.4314520492,-1.0730838698 C,0,-2.5400429642,-0.6068993778,-0.5720972076 H,0,0.4759199773,-4.0030074584,-2.3364260226 H,0,-0.4531651507,-3.9956531774,-4.5668516323 H,0,-2.1443657241,-3.9545990937,-3.8814782401 H,0,-2.467992924,-4.0062515045,-1.447802599 H,0,-1.1597269379,-4.817890023,-0.6065414356 H,0,-1.6164388887,-2.766912572,0.5918852824 H,0,-0.06901659,-2.5867658549,-0.2087357462 H,0,-1.2339220185,-1.2479994774,-2.049544367 H,0,-2.8747363359,0.2592835381,-1.1106694367 H,0,-2.975848602,-0.7614325107,0.3981576356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5092 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5532 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5084 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3163 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0751 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) 125.0292 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6709 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.2991 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.843 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.78 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.3768 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.869 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 110.2818 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.068 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.1893 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.4577 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 107.8736 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.7766 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 109.3202 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.642 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.7442 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.7256 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.53 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.5326 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.5497 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.9111 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.7755 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.961 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.2634 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 179.8478 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -0.3403 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.1943 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.9937 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -117.1716 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 4.5583 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) 122.8485 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 62.4954 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -175.7748 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) -57.4845 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 67.6745 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -170.6201 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -53.5471 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -54.6816 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 67.0238 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -175.9032 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -171.9888 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -50.2834 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 66.7896 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 120.818 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -58.2438 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -0.6428 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -179.7045 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -118.5903 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 62.348 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -179.4361 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 0.6526 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -0.4127 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 179.676 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 -0.591578 -3.981395 -2.479460 2 6 0 -1.085603 -3.975976 -3.699719 3 6 0 -1.411563 -3.951851 -1.212753 4 6 0 -1.139728 -2.670973 -0.377336 5 6 0 -1.644601 -1.431452 -1.073084 6 6 0 -2.540043 -0.606899 -0.572097 7 1 0 0.475920 -4.003007 -2.336426 8 1 0 -0.453165 -3.995653 -4.566852 9 1 0 -2.144366 -3.954599 -3.881478 10 1 0 -2.467993 -4.006252 -1.447803 11 1 0 -1.159727 -4.817890 -0.606541 12 1 0 -1.616439 -2.766913 0.591885 13 1 0 -0.069017 -2.586766 -0.208736 14 1 0 -1.233922 -1.247999 -2.049544 15 1 0 -2.874736 0.259284 -1.110669 16 1 0 -2.975849 -0.761433 0.398158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316482 0.000000 3 C 1.509237 2.508353 0.000000 4 C 2.537045 3.569901 1.553211 0.000000 5 C 3.096605 3.699499 2.535000 1.508434 0.000000 6 C 4.338407 4.821628 3.587842 2.501842 1.316317 7 H 1.077254 2.073078 2.197237 2.867519 3.564483 8 H 2.092024 1.073445 3.488614 4.447267 4.494559 9 H 2.092254 1.074463 2.767508 3.864713 3.808295 10 H 2.141464 2.642546 1.083629 2.166369 2.729099 11 H 2.128460 3.206566 1.086709 2.159210 3.452641 12 H 3.458102 4.490155 2.168588 1.084366 2.134566 13 H 2.715557 3.892341 2.161930 1.087170 2.136426 14 H 2.840578 3.191697 2.835946 2.197727 1.075076 15 H 5.006971 5.276514 4.459255 3.483452 2.091227 16 H 4.932909 5.540660 3.901384 2.760267 2.094206 6 7 8 9 10 6 C 0.000000 7 H 4.872621 0.000000 8 H 5.638863 2.416206 0.000000 9 H 4.723945 3.042273 1.825262 0.000000 10 H 3.511075 3.075107 3.713234 2.455642 0.000000 11 H 4.431580 2.516322 4.106015 3.527038 1.754434 12 H 2.621747 3.805378 5.429141 4.658357 2.534054 13 H 3.187142 2.613381 4.596271 4.434758 3.050461 14 H 2.073599 3.255139 3.807364 3.392723 3.081068 15 H 1.073477 5.558462 5.992803 5.095844 4.298126 16 H 1.074803 5.468132 6.440142 5.403976 3.767537 11 12 13 14 15 11 H 0.000000 12 H 2.418950 0.000000 13 H 2.515117 1.751560 0.000000 14 H 3.851218 3.070923 2.556927 0.000000 15 H 5.382666 3.693219 4.097017 2.417780 0.000000 16 H 4.556596 2.430530 3.485661 3.043403 1.824457 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 1.697058 0.135528 -0.287031 2 6 0 2.275395 -0.970048 0.132913 3 6 0 0.659660 0.916560 0.482118 4 6 0 -0.702752 0.958274 -0.262568 5 6 0 -1.352385 -0.401998 -0.317448 6 6 0 -2.537473 -0.683622 0.181498 7 1 0 1.956154 0.539757 -1.251367 8 1 0 3.007086 -1.486464 -0.458887 9 1 0 2.042483 -1.402775 1.088407 10 1 0 0.515357 0.483080 1.464729 11 1 0 1.010107 1.936499 0.615711 12 1 0 -1.362731 1.659577 0.235880 13 1 0 -0.535985 1.326255 -1.271884 14 1 0 -0.772864 -1.173838 -0.790950 15 1 0 -2.954312 -1.671265 0.125297 16 1 0 -3.142306 0.061004 0.666174 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056440 1.9306383 1.6598302 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 217.6679448742 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_3_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) = -231.692661217 A.U. after 1 cycles Convg = 0.5230D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.66D-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= 3.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.78 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43554 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59833 0.60600 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02703 1.04080 Alpha virt. eigenvalues -- 1.08682 1.10364 1.11572 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29575 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53729 1.59666 1.63880 1.66021 Alpha virt. eigenvalues -- 1.73926 1.77062 2.01315 2.08162 2.33008 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288903 0.541969 0.270170 -0.091481 -0.000173 0.000198 2 C 0.541969 5.195659 -0.078906 0.000613 0.000110 0.000054 3 C 0.270170 -0.078906 5.455951 0.248842 -0.090468 0.000540 4 C -0.091481 0.000613 0.248842 5.462635 0.265665 -0.080367 5 C -0.000173 0.000110 -0.090468 0.265665 5.290716 0.544557 6 C 0.000198 0.000054 0.000540 -0.080367 0.544557 5.195747 7 H 0.397759 -0.041061 -0.040627 0.000040 0.000154 0.000000 8 H -0.051579 0.395995 0.002579 -0.000071 0.000002 0.000000 9 H -0.054378 0.399407 -0.001786 0.000001 0.000067 0.000004 10 H -0.048855 0.001848 0.388734 -0.041346 -0.000314 0.000864 11 H -0.048688 0.001063 0.386852 -0.044841 0.004086 -0.000026 12 H 0.003526 -0.000048 -0.037512 0.393965 -0.050609 0.001972 13 H -0.001453 0.000181 -0.048719 0.383748 -0.048371 0.000667 14 H 0.004258 0.001674 -0.001724 -0.039526 0.394989 -0.038973 15 H 0.000001 0.000000 -0.000070 0.002671 -0.051775 0.396779 16 H -0.000001 0.000000 0.000013 -0.001840 -0.054819 0.399796 7 8 9 10 11 12 1 C 0.397759 -0.051579 -0.054378 -0.048855 -0.048688 0.003526 2 C -0.041061 0.395995 0.399407 0.001848 0.001063 -0.000048 3 C -0.040627 0.002579 -0.001786 0.388734 0.386852 -0.037512 4 C 0.000040 -0.000071 0.000001 -0.041346 -0.044841 0.393965 5 C 0.000154 0.000002 0.000067 -0.000314 0.004086 -0.050609 6 C 0.000000 0.000000 0.000004 0.000864 -0.000026 0.001972 7 H 0.460405 -0.002096 0.002299 0.002209 -0.000657 -0.000037 8 H -0.002096 0.466343 -0.021368 0.000054 -0.000063 0.000001 9 H 0.002299 -0.021368 0.464947 0.002247 0.000055 0.000000 10 H 0.002209 0.000054 0.002247 0.489423 -0.021923 -0.000746 11 H -0.000657 -0.000063 0.000055 -0.021923 0.503838 -0.002192 12 H -0.000037 0.000001 0.000000 -0.000746 -0.002192 0.491678 13 H 0.001976 0.000000 0.000006 0.003158 -0.000459 -0.023287 14 H 0.000078 0.000035 0.000050 0.000338 0.000020 0.002173 15 H 0.000000 0.000000 0.000000 -0.000011 0.000001 0.000058 16 H 0.000000 0.000000 0.000000 0.000046 -0.000001 0.002396 13 14 15 16 1 C -0.001453 0.004258 0.000001 -0.000001 2 C 0.000181 0.001674 0.000000 0.000000 3 C -0.048719 -0.001724 -0.000070 0.000013 4 C 0.383748 -0.039526 0.002671 -0.001840 5 C -0.048371 0.394989 -0.051775 -0.054819 6 C 0.000667 -0.038973 0.396779 0.399796 7 H 0.001976 0.000078 0.000000 0.000000 8 H 0.000000 0.000035 0.000000 0.000000 9 H 0.000006 0.000050 0.000000 0.000000 10 H 0.003158 0.000338 -0.000011 0.000046 11 H -0.000459 0.000020 0.000001 -0.000001 12 H -0.023287 0.002173 0.000058 0.002396 13 H 0.514267 -0.000049 -0.000066 0.000083 14 H -0.000049 0.441876 -0.001941 0.002189 15 H -0.000066 -0.001941 0.467842 -0.021970 16 H 0.000083 0.002189 -0.021970 0.472544 Mulliken atomic charges: 1 1 C -0.210177 2 C -0.418559 3 C -0.453869 4 C -0.458707 5 C -0.203819 6 C -0.421813 7 H 0.219557 8 H 0.210167 9 H 0.208449 10 H 0.224274 11 H 0.222935 12 H 0.218663 13 H 0.218318 14 H 0.234533 15 H 0.208481 16 H 0.201565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009381 2 C 0.000058 3 C -0.006660 4 C -0.021725 5 C 0.030714 6 C -0.011767 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 0.018961 2 C -0.136702 3 C 0.086276 4 C 0.099761 5 C 0.001370 6 C -0.131007 7 H 0.013687 8 H 0.033871 9 H 0.039319 10 H -0.016447 11 H -0.042527 12 H -0.034448 13 H -0.025660 14 H 0.031139 15 H 0.030400 16 H 0.032007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032648 2 C -0.063512 3 C 0.027303 4 C 0.039653 5 C 0.032509 6 C -0.068600 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): = 771.9492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0503 YY= -37.4370 ZZ= -39.2184 XY= -0.8886 XZ= -2.1027 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1484 YY= 1.4649 ZZ= -0.3165 XY= -0.8886 XZ= -2.1027 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7449 YYY= -0.4747 ZZZ= -0.0848 XYY= -0.1284 XXY= -4.9239 XXZ= 1.0510 XZZ= 4.0010 YZZ= 0.8146 YYZ= 0.1318 XYZ= -1.8102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6809 YYYY= -212.9469 ZZZZ= -90.0143 XXXY= -11.2012 XXXZ= -30.3036 YYYX= 2.8036 YYYZ= 1.4221 ZZZX= -2.5826 ZZZY= -2.9678 XXYY= -148.5064 XXZZ= -145.8409 YYZZ= -50.9684 XXYZ= 1.3025 YYXZ= 0.0219 ZZXY= -3.3500 N-N= 2.176679448742D+02 E-N=-9.735527820170D+02 KE= 2.312811209890D+02 Exact polarizability: 68.870 -5.308 58.979 -9.058 -4.003 42.502 Approx polarizability: 51.599 -4.497 51.038 -8.491 -4.411 39.062 Full mass-weighted force constant matrix: Low frequencies --- -1.8293 -1.4978 -0.9150 0.0007 0.0007 0.0009 Low frequencies --- 74.5625 105.0284 130.5561 Diagonal vibrational polarizability: 3.2424750 1.3610250 2.8284856 Diagonal vibrational hyperpolarizability: 58.1714007 -10.6614096 9.7054559 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 -- 74.5625 105.0284 130.5561 Red. masses -- 2.7443 2.1169 2.2089 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0185 0.0502 0.0858 Raman Activ -- 13.1377 6.6607 3.8111 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 2 6 0.21 0.09 -0.02 0.15 0.05 0.10 0.08 0.03 -0.04 3 6 0.02 -0.06 0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 4 6 0.00 -0.07 0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 5 6 -0.06 -0.05 0.13 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 6 6 -0.20 0.10 -0.12 0.03 -0.01 0.05 -0.02 0.08 0.13 7 1 -0.14 -0.07 -0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 8 1 0.21 0.13 -0.06 0.13 0.03 0.09 0.21 0.19 -0.02 9 1 0.38 0.14 0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 10 1 0.08 -0.08 0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 11 1 0.01 -0.06 0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 12 1 0.03 -0.02 0.03 0.00 0.01 0.15 0.02 0.03 -0.28 13 1 -0.02 -0.13 0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 14 1 0.02 -0.16 0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 15 1 -0.25 0.12 -0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 16 1 -0.28 0.22 -0.39 0.14 -0.10 0.32 0.12 0.14 0.22 4 5 6 A A A Frequencies -- 290.7007 381.5438 447.0507 Red. masses -- 2.0312 1.9933 1.9656 Frc consts -- 0.1011 0.1710 0.2314 IR Inten -- 0.1899 3.6250 0.7333 Raman Activ -- 3.0737 8.9732 3.4534 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8299 0.8136 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 -0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 2 6 0.00 -0.01 0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 3 6 0.09 0.04 -0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 4 6 -0.04 -0.05 0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 5 6 -0.11 -0.02 -0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 6 6 -0.10 -0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 7 1 0.42 0.12 0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 8 1 0.11 -0.04 0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 9 1 -0.27 -0.04 -0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 10 1 0.21 0.13 -0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 11 1 0.01 0.08 -0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 12 1 0.03 -0.13 0.29 0.03 0.20 0.02 0.02 0.16 -0.22 13 1 -0.23 0.09 0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 14 1 -0.24 0.03 -0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 15 1 -0.20 0.03 -0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 16 1 0.02 -0.08 0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 7 8 9 A A A Frequencies -- 505.4301 678.9872 761.6047 Red. masses -- 1.8145 1.4512 1.4997 Frc consts -- 0.2731 0.3942 0.5125 IR Inten -- 0.5874 6.3240 20.0060 Raman Activ -- 4.3139 8.3079 10.2175 Depolar (P) -- 0.7498 0.5485 0.7500 Depolar (U) -- 0.8570 0.7084 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.11 0.05 0.03 0.09 0.03 0.03 2 6 -0.08 0.06 0.03 0.00 -0.03 0.00 0.02 -0.04 0.00 3 6 0.09 -0.03 0.06 0.05 0.02 0.03 -0.06 0.02 -0.05 4 6 0.12 -0.01 -0.03 -0.04 0.02 -0.03 -0.07 0.02 -0.04 5 6 -0.08 0.05 0.04 -0.06 -0.02 -0.10 0.07 -0.01 0.12 6 6 -0.07 -0.09 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 7 1 -0.13 -0.04 -0.16 -0.12 -0.15 -0.11 -0.03 -0.14 -0.07 8 1 -0.22 -0.19 0.07 -0.36 -0.33 -0.20 -0.26 -0.23 -0.18 9 1 -0.07 0.31 0.14 0.24 0.17 0.15 0.22 0.06 0.10 10 1 0.10 -0.22 -0.02 -0.01 -0.10 -0.03 -0.24 -0.22 -0.18 11 1 0.04 -0.04 0.24 -0.08 0.05 0.17 -0.11 0.00 0.28 12 1 0.17 0.22 -0.29 -0.03 -0.11 0.16 -0.07 0.01 -0.02 13 1 0.32 -0.27 -0.09 -0.10 0.25 0.05 -0.25 -0.08 -0.10 14 1 -0.14 0.07 -0.07 0.05 -0.10 0.17 -0.03 0.09 -0.15 15 1 0.05 -0.13 -0.21 0.13 -0.10 0.45 -0.20 0.14 -0.47 16 1 -0.17 -0.27 0.15 -0.12 0.08 -0.25 0.16 -0.05 0.26 10 11 12 A A A Frequencies -- 885.7914 902.8686 1040.6699 Red. masses -- 2.2948 2.0438 1.7111 Frc consts -- 1.0608 0.9816 1.0918 IR Inten -- 1.9176 1.8007 2.6257 Raman Activ -- 14.8649 2.6016 1.9670 Depolar (P) -- 0.1872 0.6494 0.7467 Depolar (U) -- 0.3154 0.7874 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 -0.01 0.04 0.07 2 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 -0.04 0.05 0.03 3 6 0.04 0.14 0.15 0.10 0.05 -0.06 0.09 -0.13 -0.06 4 6 -0.12 0.13 0.00 0.13 0.12 -0.08 -0.10 0.07 0.04 5 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 -0.02 -0.01 6 6 -0.03 -0.04 0.00 -0.07 -0.06 0.02 0.01 -0.06 -0.02 7 1 0.12 0.00 -0.07 0.00 -0.02 0.09 0.02 0.01 0.07 8 1 0.26 -0.09 0.28 0.07 0.32 -0.10 -0.24 0.11 -0.26 9 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 0.14 -0.08 0.01 10 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 0.25 -0.01 0.01 11 1 0.21 0.05 0.33 0.30 -0.07 0.32 0.16 -0.13 -0.22 12 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 0.04 0.35 -0.18 13 1 0.13 -0.11 -0.05 -0.23 0.36 -0.04 0.09 -0.23 -0.05 14 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 0.23 0.19 -0.06 15 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 -0.33 0.08 0.18 16 1 0.21 0.16 -0.01 0.01 0.00 0.04 0.31 0.23 -0.06 13 14 15 A A A Frequencies -- 1065.7912 1082.5736 1110.5315 Red. masses -- 1.7250 1.9971 1.2485 Frc consts -- 1.1545 1.3790 0.9072 IR Inten -- 4.3598 8.7904 92.7566 Raman Activ -- 4.7687 10.7241 1.4202 Depolar (P) -- 0.7454 0.4816 0.7124 Depolar (U) -- 0.8541 0.6501 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 -0.01 2 6 -0.05 0.01 0.04 0.00 0.02 -0.04 0.02 0.02 0.02 3 6 0.14 0.06 0.00 0.14 -0.10 0.10 -0.01 0.01 -0.01 4 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 -0.01 0.02 5 6 0.00 0.06 -0.01 0.02 0.01 0.04 -0.01 0.01 -0.02 6 6 0.03 0.06 -0.02 0.02 0.03 0.03 0.06 -0.03 0.12 7 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 -0.03 -0.10 -0.06 8 1 0.08 0.39 -0.13 0.02 -0.16 0.16 -0.09 -0.02 -0.08 9 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 -0.13 -0.17 -0.10 10 1 0.21 -0.31 -0.15 0.06 0.21 0.23 0.02 -0.03 -0.02 11 1 0.08 0.03 0.33 0.28 -0.10 -0.24 -0.03 0.02 0.04 12 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 0.01 0.01 -0.01 13 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.12 0.05 -0.03 0.01 14 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 -0.12 0.07 -0.26 15 1 0.33 -0.06 0.01 0.04 0.05 -0.37 -0.19 0.10 -0.38 16 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 -0.32 0.19 -0.69 16 17 18 A A A Frequencies -- 1113.8528 1166.5112 1168.5734 Red. masses -- 1.2461 1.1669 1.2072 Frc consts -- 0.9109 0.9356 0.9713 IR Inten -- 58.5596 1.0006 3.3715 Raman Activ -- 1.9860 5.5960 2.6033 Depolar (P) -- 0.7393 0.7322 0.6815 Depolar (U) -- 0.8501 0.8454 0.8106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 -0.03 -0.01 -0.06 -0.05 -0.05 2 6 -0.10 -0.08 -0.06 0.04 0.02 0.00 0.04 0.04 0.04 3 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 4 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 5 6 -0.01 0.00 -0.01 0.03 -0.01 0.07 -0.02 -0.01 -0.05 6 6 0.02 -0.02 0.03 -0.02 0.01 -0.05 0.01 0.01 0.03 7 1 0.22 0.16 0.12 0.22 0.28 0.20 0.55 0.30 0.26 8 1 0.32 0.24 0.19 -0.17 -0.22 -0.05 -0.36 -0.19 -0.25 9 1 0.57 0.42 0.33 0.02 0.14 0.05 0.16 0.02 0.06 10 1 -0.02 0.00 -0.01 -0.13 0.01 -0.02 0.05 -0.03 -0.01 11 1 -0.04 0.01 -0.02 0.10 -0.02 0.02 0.05 -0.01 -0.01 12 1 0.03 0.03 0.00 0.04 0.01 0.03 -0.10 -0.04 -0.06 13 1 0.03 -0.01 0.01 -0.11 -0.11 -0.05 0.11 0.06 0.05 14 1 0.00 0.03 -0.05 -0.26 0.16 -0.57 0.08 -0.16 0.33 15 1 -0.09 0.04 -0.10 0.18 -0.10 0.40 -0.01 0.04 -0.26 16 1 -0.06 0.07 -0.19 -0.06 0.06 -0.18 -0.05 -0.08 0.10 19 20 21 A A A Frequencies -- 1222.3417 1269.1059 1373.4530 Red. masses -- 1.5114 1.7418 1.3085 Frc consts -- 1.3305 1.6529 1.4542 IR Inten -- 2.9747 4.0917 0.5431 Raman Activ -- 0.7558 5.7442 13.1133 Depolar (P) -- 0.5355 0.3197 0.5706 Depolar (U) -- 0.6975 0.4845 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 0.08 2 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 3 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 4 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 5 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 6 6 -0.02 0.06 -0.01 0.02 0.07 0.02 -0.01 -0.01 0.00 7 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 8 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 9 1 0.18 -0.16 0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 10 1 0.29 0.06 0.13 -0.13 -0.06 -0.17 0.52 -0.30 -0.14 11 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 12 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 13 1 0.31 0.28 0.10 0.05 -0.28 0.01 0.37 0.28 0.14 14 1 -0.33 -0.21 -0.24 -0.14 -0.28 0.08 -0.01 0.03 -0.05 15 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 -0.06 0.01 0.00 16 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 1401.1310 1462.3833 1466.1107 Red. masses -- 1.2352 1.2500 1.2666 Frc consts -- 1.4287 1.5750 1.6041 IR Inten -- 0.8859 0.2949 0.4508 Raman Activ -- 16.5995 30.9427 31.0043 Depolar (P) -- 0.6679 0.7499 0.2450 Depolar (U) -- 0.8009 0.8571 0.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.01 0.03 -0.06 0.02 0.02 -0.05 2 6 -0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 -0.04 0.06 3 6 -0.04 0.01 -0.04 -0.02 0.00 -0.01 0.02 0.00 -0.01 4 6 0.05 -0.04 0.00 0.04 0.03 0.01 0.00 -0.01 0.00 5 6 0.00 0.09 0.03 -0.03 0.04 0.01 0.04 -0.05 -0.03 6 6 -0.02 -0.05 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.05 7 1 -0.02 -0.04 -0.01 -0.40 0.53 0.04 -0.31 0.40 0.02 8 1 -0.02 -0.01 -0.02 0.00 -0.03 0.03 -0.01 0.02 -0.01 9 1 -0.01 0.06 0.01 0.21 -0.29 0.03 0.15 -0.22 0.02 10 1 0.02 -0.03 -0.05 0.24 -0.06 0.00 -0.10 0.00 -0.03 11 1 0.49 -0.18 -0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 12 1 -0.55 -0.46 -0.19 -0.11 -0.04 -0.07 -0.05 -0.06 -0.02 13 1 0.17 0.16 0.10 -0.23 -0.09 -0.08 0.09 0.05 0.03 14 1 0.03 0.13 -0.01 -0.35 -0.26 0.11 0.54 0.40 -0.17 15 1 -0.20 0.02 0.11 -0.02 0.00 0.02 -0.01 0.01 0.01 16 1 0.07 0.06 -0.03 0.18 0.11 -0.07 -0.31 -0.18 0.10 25 26 27 A A A Frequencies -- 1479.2685 1506.9105 1613.5418 Red. masses -- 1.2491 1.3153 1.1752 Frc consts -- 1.6104 1.7597 1.8027 IR Inten -- 1.2593 3.5011 2.8643 Raman Activ -- 5.9666 3.0824 15.9581 Depolar (P) -- 0.6389 0.7500 0.2885 Depolar (U) -- 0.7796 0.8571 0.4478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 -0.06 0.08 0.00 2 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 3 6 -0.10 0.01 0.03 0.08 -0.06 0.00 0.02 -0.01 0.02 4 6 0.07 0.03 -0.02 0.08 0.08 0.05 -0.02 0.01 0.00 5 6 0.00 -0.03 -0.03 0.02 0.01 -0.02 0.04 0.03 -0.02 6 6 -0.02 0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 7 1 0.12 -0.14 0.00 0.08 -0.09 0.02 0.16 -0.18 -0.06 8 1 0.01 -0.10 0.06 0.01 0.04 -0.02 0.07 -0.41 0.42 9 1 0.00 0.04 0.00 -0.09 0.10 -0.01 0.34 -0.38 -0.10 10 1 0.68 -0.12 0.09 -0.17 0.06 0.01 -0.14 -0.07 -0.04 11 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 0.07 -0.01 -0.17 12 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 0.03 -0.05 0.13 13 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 0.08 -0.15 -0.03 14 1 0.22 0.15 -0.05 0.03 0.00 -0.01 -0.09 -0.10 0.03 15 1 0.02 0.00 0.01 -0.11 0.02 0.08 -0.26 0.09 0.15 16 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 -0.19 -0.19 0.04 28 29 30 A A A Frequencies -- 1618.3128 1648.5345 1649.5750 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7615 IR Inten -- 2.1605 14.1119 4.4241 Raman Activ -- 17.2196 18.5099 6.5587 Depolar (P) -- 0.7044 0.7413 0.6473 Depolar (U) -- 0.8266 0.8515 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.02 0.01 -0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 4 6 -0.03 -0.01 -0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 5 6 0.08 0.05 -0.03 -0.02 0.00 0.00 0.01 0.01 0.00 6 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.09 0.10 0.03 0.00 0.01 0.00 0.05 -0.04 0.00 8 1 -0.04 0.23 -0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 9 1 -0.18 0.21 0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 10 1 0.11 0.02 0.02 0.10 0.38 0.16 0.08 0.51 0.21 11 1 0.03 -0.01 0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 12 1 0.14 0.04 0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 13 1 0.06 -0.12 -0.03 0.34 -0.42 -0.12 -0.20 0.33 0.10 14 1 -0.17 -0.19 0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 15 1 -0.49 0.18 0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 16 1 -0.37 -0.37 0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 31 32 33 A A A Frequencies -- 1855.2882 1856.1926 3187.2518 Red. masses -- 4.0183 4.0191 1.0634 Frc consts -- 8.1492 8.1587 6.3646 IR Inten -- 6.9580 7.0136 22.0646 Raman Activ -- 23.2001 24.5365 57.5065 Depolar (P) -- 0.1499 0.1557 0.5120 Depolar (U) -- 0.2606 0.2695 0.6773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.32 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.16 -0.30 0.10 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.04 0.01 -0.01 -0.01 0.00 0.01 0.03 0.01 4 6 0.01 -0.01 0.00 -0.04 -0.02 0.01 0.01 -0.04 0.04 5 6 -0.01 0.00 0.00 0.33 0.14 -0.13 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 7 1 0.28 -0.20 -0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.12 0.16 -0.43 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.36 0.26 0.28 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 -0.12 0.09 0.04 0.02 0.01 0.01 0.01 0.04 -0.06 11 1 0.12 -0.06 -0.06 0.01 -0.01 0.01 -0.14 -0.42 -0.05 12 1 0.00 0.00 -0.03 0.12 0.12 0.00 -0.24 0.25 0.20 13 1 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.13 0.26 -0.74 14 1 0.00 0.01 0.00 -0.16 -0.38 -0.02 -0.01 0.00 0.00 15 1 -0.01 0.01 0.01 0.25 -0.36 -0.20 0.00 0.01 0.00 16 1 0.00 -0.01 0.00 0.21 0.49 0.02 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 3196.1682 3237.5279 3251.0138 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4042 6.7723 6.8361 IR Inten -- 32.0965 23.0699 19.7074 Raman Activ -- 146.0196 98.3435 33.6961 Depolar (P) -- 0.1224 0.5735 0.6048 Depolar (U) -- 0.2182 0.7289 0.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 4 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 0.02 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.04 0.07 -0.15 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 10 1 -0.06 -0.18 0.37 0.04 0.11 -0.24 -0.11 -0.34 0.77 11 1 0.25 0.74 0.08 0.09 0.25 0.04 -0.10 -0.29 -0.05 12 1 -0.03 0.03 0.03 -0.53 0.56 0.40 -0.18 0.18 0.13 13 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 -0.03 -0.08 0.22 14 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.02 -0.02 -0.01 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 3301.4480 3307.7776 3315.7358 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9015 6.8391 6.9892 IR Inten -- 22.1245 13.4558 5.1642 Raman Activ -- 27.6507 65.8377 125.1189 Depolar (P) -- 0.7456 0.1160 0.1398 Depolar (U) -- 0.8543 0.2079 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 0.00 0.00 0.00 0.00 0.03 -0.04 2 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 3 6 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 7 1 -0.20 -0.31 0.73 0.00 0.00 -0.01 -0.12 -0.19 0.45 8 1 0.30 -0.21 -0.25 0.00 0.00 0.00 -0.33 0.23 0.27 9 1 -0.07 -0.12 0.28 0.00 0.00 0.00 0.16 0.28 -0.63 10 1 -0.02 -0.06 0.13 0.00 0.00 0.00 -0.01 -0.01 0.03 11 1 -0.02 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 12 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 13 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 14 1 0.00 -0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9717 3384.3968 3386.3931 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1619 7.5126 7.5280 IR Inten -- 4.2822 23.1512 21.1829 Raman Activ -- 71.6866 60.7199 69.4363 Depolar (P) -- 0.3177 0.5758 0.6129 Depolar (U) -- 0.4822 0.7308 0.7600 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 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.05 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 6 6 0.02 -0.02 -0.01 0.00 0.09 0.02 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 8 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 9 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.03 -0.04 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 0.01 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.51 -0.67 -0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 15 1 0.03 0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 16 1 -0.18 0.22 0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 ------------------- - 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 -- 257.61247 934.789891087.30472 X 0.99995 -0.00733 -0.00733 Y 0.00730 0.99997 -0.00335 Z 0.00735 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33622 0.09266 0.07966 Rotational constants (GHZ): 7.00564 1.93064 1.65983 Zero-point vibrational energy 402163.4 (Joules/Mol) 96.11935 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.28 151.11 187.84 418.25 548.96 (Kelvin) 643.21 727.20 976.91 1095.78 1274.45 1299.02 1497.29 1533.43 1557.58 1597.81 1602.58 1678.35 1681.31 1758.67 1825.96 1976.09 2015.91 2104.04 2109.40 2128.33 2168.11 2321.52 2328.39 2371.87 2373.37 2669.34 2670.64 4585.74 4598.57 4658.07 4677.48 4750.04 4759.15 4770.60 4796.84 4869.39 4872.26 Zero-point correction= 0.153176 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539485 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.758 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.747823D-56 -56.126201 -129.235354 Total V=0 0.213643D+15 14.329689 32.995328 Vib (Bot) 0.139682D-68 -68.854861 -158.544176 Vib (Bot) 1 0.276427D+01 0.441581 1.016778 Vib (Bot) 2 0.195208D+01 0.290497 0.668894 Vib (Bot) 3 0.156130D+01 0.193486 0.445517 Vib (Bot) 4 0.657584D+00 -0.182049 -0.419182 Vib (Bot) 5 0.473367D+00 -0.324802 -0.747885 Vib (Bot) 6 0.384514D+00 -0.415088 -0.955776 Vib (Bot) 7 0.323604D+00 -0.489986 -1.128234 Vib (V=0) 0.399052D+02 1.601029 3.686506 Vib (V=0) 1 0.330913D+01 0.519714 1.196685 Vib (V=0) 2 0.251509D+01 0.400554 0.922310 Vib (V=0) 3 0.213941D+01 0.330293 0.760528 Vib (V=0) 4 0.132609D+01 0.122571 0.282231 Vib (V=0) 5 0.118853D+01 0.075011 0.172719 Vib (V=0) 6 0.113075D+01 0.053368 0.122885 Vib (V=0) 7 0.109558D+01 0.039646 0.091287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183173D+06 5.262862 12.118189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001863 0.000005327 -0.000015357 2 6 0.000004523 -0.000006259 0.000016226 3 6 -0.000013502 -0.000024443 -0.000007393 4 6 0.000014869 0.000017878 0.000021172 5 6 -0.000015097 0.000011312 -0.000000458 6 6 0.000013888 -0.000009451 -0.000003632 7 1 0.000001422 0.000000726 0.000003072 8 1 0.000000210 0.000001363 -0.000005077 9 1 -0.000001734 0.000000350 -0.000002378 10 1 -0.000001088 0.000004817 0.000000074 11 1 0.000001207 0.000000316 -0.000002298 12 1 -0.000002020 -0.000002053 -0.000003143 13 1 0.000000310 -0.000000587 -0.000002260 14 1 0.000001342 -0.000004196 0.000000140 15 1 -0.000003820 0.000003699 -0.000000136 16 1 -0.000002374 0.000001200 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024443 RMS 0.000008198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022987 RMS 0.000003952 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 --- 0.00212 0.00281 0.00380 0.02457 0.02480 Eigenvalues --- 0.03698 0.03743 0.04737 0.05150 0.05211 Eigenvalues --- 0.05242 0.05308 0.05568 0.08699 0.09564 Eigenvalues --- 0.12580 0.12752 0.12952 0.13510 0.14106 Eigenvalues --- 0.14486 0.15824 0.15931 0.19656 0.20115 Eigenvalues --- 0.23366 0.24187 0.30017 0.32767 0.33538 Eigenvalues --- 0.36310 0.36559 0.37403 0.37705 0.38806 Eigenvalues --- 0.39393 0.39555 0.39605 0.39927 0.39956 Eigenvalues --- 0.74088 0.742081000.000001000.000001000.00000 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= 76.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044310 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 -0.00001 0.00000 -0.00002 -0.00002 2.48777 R2 2.85204 0.00001 0.00000 0.00002 0.00002 2.85207 R3 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R4 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R5 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R6 2.93514 0.00002 0.00000 0.00009 0.00009 2.93524 R7 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R8 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R9 2.85053 0.00001 0.00000 0.00002 0.00002 2.85055 R10 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R11 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R12 2.48748 -0.00001 0.00000 -0.00002 -0.00002 2.48746 R13 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R14 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A2 2.08865 0.00000 0.00000 0.00002 0.00002 2.08868 A3 2.01235 0.00000 0.00000 -0.00003 -0.00003 2.01232 A4 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A5 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A6 2.03116 0.00000 0.00000 -0.00003 -0.00003 2.03113 A7 1.95248 0.00000 0.00000 -0.00004 -0.00004 1.95244 A8 1.92478 0.00000 0.00000 0.00003 0.00003 1.92481 A9 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90358 A10 1.90571 0.00000 0.00000 -0.00001 -0.00001 1.90570 A11 1.89294 0.00000 0.00000 0.00001 0.00001 1.89295 A12 1.88275 0.00000 0.00000 0.00004 0.00004 1.88279 A13 1.95087 -0.00001 0.00000 -0.00006 -0.00006 1.95081 A14 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A15 1.89616 0.00000 0.00000 -0.00001 -0.00001 1.89615 A16 1.91540 0.00000 0.00000 0.00002 0.00002 1.91542 A17 1.91507 0.00000 0.00000 0.00002 0.00002 1.91509 A18 1.87675 0.00000 0.00000 0.00004 0.00004 1.87680 A19 2.17350 0.00000 0.00000 0.00002 0.00002 2.17352 A20 2.01672 0.00000 0.00000 -0.00005 -0.00005 2.01667 A21 2.09284 0.00000 0.00000 0.00003 0.00003 2.09288 A22 2.12538 0.00000 0.00000 0.00002 0.00002 2.12540 A23 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A24 2.02918 0.00000 0.00000 -0.00003 -0.00003 2.02915 D1 3.13894 0.00000 0.00000 0.00003 0.00003 3.13897 D2 -0.00594 0.00000 0.00000 0.00007 0.00007 -0.00587 D3 0.00339 0.00000 0.00000 -0.00004 -0.00004 0.00335 D4 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14149 D5 -2.04503 0.00000 0.00000 -0.00063 -0.00063 -2.04566 D6 0.07956 0.00000 0.00000 -0.00065 -0.00065 0.07890 D7 2.14411 0.00000 0.00000 -0.00060 -0.00060 2.14351 D8 1.09075 0.00000 0.00000 -0.00055 -0.00055 1.09020 D9 -3.06785 0.00000 0.00000 -0.00058 -0.00058 -3.06843 D10 -1.00329 0.00000 0.00000 -0.00053 -0.00053 -1.00382 D11 1.18114 0.00000 0.00000 0.00021 0.00021 1.18135 D12 -2.97788 0.00000 0.00000 0.00019 0.00019 -2.97769 D13 -0.93457 0.00000 0.00000 0.00023 0.00023 -0.93434 D14 -0.95437 0.00000 0.00000 0.00021 0.00021 -0.95416 D15 1.16979 0.00000 0.00000 0.00019 0.00019 1.16998 D16 -3.07009 0.00000 0.00000 0.00024 0.00024 -3.06985 D17 -3.00177 0.00000 0.00000 0.00017 0.00017 -3.00160 D18 -0.87761 0.00000 0.00000 0.00015 0.00015 -0.87746 D19 1.16570 0.00000 0.00000 0.00019 0.00019 1.16589 D20 2.10867 0.00000 0.00000 0.00050 0.00050 2.10917 D21 -1.01655 0.00000 0.00000 0.00048 0.00048 -1.01607 D22 -0.01122 0.00000 0.00000 0.00053 0.00053 -0.01069 D23 -3.13644 0.00000 0.00000 0.00051 0.00051 -3.13593 D24 -2.06979 0.00000 0.00000 0.00045 0.00045 -2.06934 D25 1.08818 0.00000 0.00000 0.00043 0.00043 1.08861 D26 -3.13175 0.00000 0.00000 0.00000 0.00000 -3.13175 D27 0.01139 0.00000 0.00000 -0.00003 -0.00003 0.01136 D28 -0.00720 0.00000 0.00000 0.00002 0.00002 -0.00718 D29 3.13594 0.00000 0.00000 -0.00001 -0.00001 3.13593 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-7.797833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0773 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0745 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5532 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5084 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0844 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -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) 125.0292 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6709 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.2991 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.843 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.78 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3768 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.869 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.2818 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.068 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.1893 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.4577 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.8736 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7766 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3202 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.642 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7442 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7256 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.53 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.5326 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5497 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.9111 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7755 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.961 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2634 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.8478 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.3403 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.1943 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9937 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -117.1716 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 4.5583 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 122.8485 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 62.4954 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -175.7748 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -57.4845 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 67.6745 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -170.6201 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -53.5471 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -54.6816 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 67.0238 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -175.9032 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -171.9888 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -50.2834 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 66.7896 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.818 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -58.2438 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -0.6428 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -179.7045 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -118.5903 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 62.348 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.4361 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.6526 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4127 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.676 -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_3_HF_OPTFREQ_kg a08||0,1|C,-0.5915776168,-3.9813952585,-2.4794597772|C,-1.0856032089,- 3.9759759432,-3.6997194467|C,-1.4115630421,-3.9518513219,-1.2127527139 |C,-1.1397275852,-2.6709729155,-0.3773364234|C,-1.6446013883,-1.431452 0492,-1.0730838698|C,-2.5400429642,-0.6068993778,-0.5720972076|H,0.475 9199773,-4.0030074584,-2.3364260226|H,-0.4531651507,-3.9956531774,-4.5 668516323|H,-2.1443657241,-3.9545990937,-3.8814782401|H,-2.467992924,- 4.0062515045,-1.447802599|H,-1.1597269379,-4.817890023,-0.6065414356|H ,-1.6164388887,-2.766912572,0.5918852824|H,-0.06901659,-2.5867658549,- 0.2087357462|H,-1.2339220185,-1.2479994774,-2.049544367|H,-2.874736335 9,0.2592835381,-1.1106694367|H,-2.975848602,-0.7614325107,0.3981576356 ||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612|RMSD=5.230e-010|R MSF=8.198e-006|ZeroPoint=0.1531759|Thermal=0.160015|Dipole=0.0683334,- 0.1012379,0.055102|DipoleDeriv=0.1575311,-0.0863225,-0.0918463,-0.0047 876,-0.260534,-0.0330894,0.023633,0.0154834,0.1598863,0.0760644,0.0225 654,-0.0117,0.0033505,-0.3785444,-0.0127066,-0.0451241,-0.0147529,-0.1 076261,0.043755,0.0215117,-0.0302009,-0.0037533,0.1420186,-0.0518273,- 0.0294667,0.008974,0.0730548,0.1646561,0.0350513,0.0700983,0.0114252,0 .0725926,0.059016,0.0552933,-0.0149045,0.0620329,-0.041121,-0.162159,- 0.1345926,-0.167686,0.0470999,-0.0313604,-0.0723268,-0.1617607,-0.0018 69,-0.238789,-0.0803964,-0.0942017,-0.0857491,-0.179495,-0.1742836,-0. 1159959,-0.1217312,0.025263,-0.1217184,0.0114607,-0.0020999,-0.0110342 ,0.1522688,0.0137457,-0.0263831,-0.0010492,0.0105096,-0.0016998,0.0065 583,0.0883198,0.0027793,0.183113,0.0022578,0.0708553,-0.0199564,-0.079 7995,-0.1010724,0.0036428,-0.0320328,0.0010577,0.1665913,0.0066777,0.0 072089,0.003289,0.0524377,-0.1210127,-0.0311363,0.0039056,-0.0087095,0 .066924,-0.0117875,-0.0543122,-0.0312022,0.0047485,0.0601824,0.0706772 ,0.0095117,0.0546861,-0.1279893,0.0689193,-0.0060209,0.0746863,-0.0597 735,0.0318423,-0.0046822,0.1074121,0.0201936,0.0045187,-0.0410811,0.04 92323,0.0231499,-0.1397059,-0.1561616,-0.0061483,-0.055914,0.0287021,- 0.0068592,-0.0047606,-0.026775,0.025279,0.086042,0.0643018,0.0463059,0 .069017,0.0350716,0.0824793,0.0611876,0.0646718,0.0747015,-0.0533642,0 .0947728,0.1098276,0.0316817,0.1021478,-0.0386142,0.0753674,0.0059344, 0.1036159,0.0350402,0.088469,0.043244,0.0726419,0.0223056,0.0744298,0. 0737248,0.0995756,0.036178,-0.0668769|Polar=52.299289,-12.9590519,50.2 856053,-4.1029809,5.2360722,67.7666912|PolarDeriv=-4.4880491,0.0437137 ,1.0716486,0.1672486,0.3798676,3.9764661,-0.2210044,2.3738606,1.664446 7,-0.2696589,8.1417981,1.2582689,-0.9746816,0.115371,1.0163997,2.71853 14,1.8898105,12.1629537,2.3954005,0.0163313,-0.645021,0.7124764,-1.007 7236,-6.5083456,0.0069498,-2.22042,-1.4002038,-0.0487427,-8.3842801,-0 .7568116,0.9616212,-0.2946907,-0.6381953,-3.9163554,-1.5393609,-10.118 6353,5.2879363,1.3351904,-2.8870938,1.3780596,-0.0644833,-2.2971178,-0 .0059169,-0.8181185,-2.9684654,0.9773698,-8.5498455,-2.4772306,2.31963 5,1.1920949,-7.2071121,-1.2396464,-1.3540584,-4.5186257,-7.2304928,0.7 176912,1.8508648,-2.3512732,0.3535101,4.3033241,-0.0991062,-0.8374854, 6.547554,-1.0111917,6.3953328,4.2069839,-1.7644006,-0.4565022,5.623657 2,1.6871835,3.0341477,-2.0695052,9.1014762,-4.8153454,0.7557448,-1.395 0179,0.1092816,-2.64085,0.4524765,4.0051029,-7.7462133,2.3505928,-5.00 00527,-2.8332497,1.5260902,1.8135751,-5.3618524,-0.729813,-3.1555884,1 .2292823,-9.3526317,5.2108741,0.5610262,1.702113,0.1165665,2.2071251,- 1.1738049,-2.4073443,6.3740221,-2.5249756,5.5914926,2.2409662,-1.39908 1,-2.4878075,7.2699131,0.3677311,2.9441763,-0.4750424,8.456945,-0.6560 259,0.3334519,0.7209726,-0.0120116,0.411084,-0.2414394,1.706488,-0.674 8073,0.049391,-1.0072085,-0.1818188,0.4258464,0.0121878,0.0839406,1.31 96379,0.0862141,1.5260053,2.0422332,-0.3564632,0.3588855,-3.6461077,0. 3783131,3.3040643,-0.0083644,1.4146686,-0.0545604,0.063379,-0.8966399, -0.0070714,-1.5954426,0.2294419,-0.1383152,2.8201203,-0.7520805,-8.411 9218,-6.4341474,-0.3112731,-0.3114797,-2.5487863,-0.1037403,-1.1840179 ,0.0486551,-1.6104583,-0.0200611,-0.0171166,0.2947479,0.0221576,-0.729 4208,-0.0926977,0.0888183,-1.4286691,-0.2358276,-2.7374273,-6.246382,- 1.3706183,-0.5934448,-0.1153632,-0.2127834,-0.3208913,-0.0765675,-1.86 50104,-0.5820533,-0.1712792,0.7041902,0.1869497,-0.6873071,-0.3257724, 0.7887472,-1.4358088,-0.4809995,-0.9061447,0.5261417,-2.3649086,1.2709 577,0.9604558,0.063454,1.1120053,-0.4856463,1.4146815,-7.3169292,-0.20 66121,3.9132527,-1.6074821,-0.111759,-0.3437187,2.7070315,0.9192966,-2 .8769658,4.8932799,-0.6469777,-0.0926549,-1.0742325,2.4076185,0.14359, -1.7585175,0.0817174,-0.9991279,-0.7697829,0.0091842,1.4968988,-0.4169 498,0.469379,0.0313242,0.1980339,-1.232414,-0.8176006,7.9468797,8.8582 449,-0.4608744,1.103799,2.0040045,0.1553259,0.3431885,0.1718306,2.5879 9,-0.5305373,0.4724254,-0.2392658,-0.3657234,1.2832764,0.0715299,-1.04 82378,2.3868284,-0.4754475,1.7012217,1.0232621,0.2650428,1.6678076,-1. 8719717,0.1543094,1.6339412,-0.3984437,1.4076512,-0.2398247,-0.4069441 ,-1.5060586,0.6875201,-1.355432,-0.0862959,-0.4002684,2.0453528,0.9847 018,-5.390441,-1.3936787,2.477126,-2.1476421,-0.6464554,-0.0592635,-0. 9394176,1.5846094,-2.6957998,7.2344135,0.3104659,-2.0422614,0.3760655, -0.1561795,1.0500036,-2.9556349,-1.5854451,2.1698878,-1.1388629,-1.899 2806,0.3621943,-1.3152721,2.5220263,-0.3942124,-1.642041,0.3640549,-1. 456678,0.4830023,0.4237127,1.0878993,-0.3325747,1.7878562,-0.4280434,- 0.0269254,-2.6965301,0.578991,6.3069837|HyperPolar=22.4842964,-2.08912 76,-10.2977324,12.9128119,-3.5483068,-0.7677898,10.5954981,4.3369971,- 12.7037931,-3.3711754|PG=C01 [X(C6H10)]|NImag=0||0.72704478,-0.0089586 7,0.20127832,0.16443946,0.00387585,0.89895888,-0.21662679,0.00161028,- 0.18318237,0.75625745,0.00192263,-0.07227662,0.00033288,-0.01272719,0. 14963772,-0.18102447,0.00054163,-0.58129803,0.09260137,0.00314671,0.95 877435,-0.14701461,-0.00057761,0.05420470,0.01422065,-0.00010574,-0.01 382969,0.65208171,0.00007091,-0.09169368,0.00304246,-0.00010205,0.0113 5305,-0.00018610,-0.02112579,0.53112420,0.04572752,0.00264273,-0.17040 083,0.02276109,0.00032694,-0.03283286,0.04753164,-0.07445870,0.5336320 2,0.00687094,0.01977330,0.01116982,-0.00263721,-0.00081306,0.00209520, -0.09516244,-0.01511430,-0.00768362,0.63754031,0.00260599,0.00104661,- 0.00665865,-0.00039862,-0.00156244,0.00305699,-0.01602052,-0.13429556, -0.02623587,0.00005005,0.46807730,-0.00645165,-0.03083198,-0.02739589, 0.00327588,0.00067108,-0.00074590,-0.00724598,-0.03379340,-0.10931419, -0.05158341,-0.03301599,0.60889878,-0.00094296,0.00106402,-0.00010293, 0.00054898,-0.00060612,-0.00005933,0.00227680,-0.00230653,0.00564814,- 0.10968466,0.03485984,-0.01561838,0.56811559,0.00015016,0.00005507,0.0 0031918,0.00005082,-0.00088159,0.00094610,0.01302311,-0.03627518,0.011 89335,0.02897179,-0.16474104,0.05091462,-0.30247097,0.60991538,-0.0000 8403,-0.00090785,0.00235171,-0.00011397,0.00079207,-0.00081890,0.00893 624,-0.01904547,0.01436176,-0.00818478,0.04438210,-0.13568427,-0.26064 914,0.00587745,0.65882705,0.00033358,0.00007985,-0.00017004,-0.0001885 2,0.00007191,0.00010899,-0.00103035,-0.00135364,-0.00208964,-0.0039721 0,0.01402045,0.00768694,-0.34329464,0.24592071,0.15642321,0.54077318,- 0.00030792,0.00004376,0.00071448,0.00001518,0.00034369,-0.00052331,0.0 0166416,-0.00052251,0.00282046,0.02910936,-0.01940850,-0.01206188,0.24 486611,-0.32129320,-0.10862972,-0.34515071,0.66400865,0.00003299,-0.00 040513,-0.00094226,0.00006874,-0.00069881,0.00064733,-0.00183055,0.003 26008,-0.00266286,-0.01308809,0.01542577,0.01365285,0.15777030,-0.1101 7073,-0.20685450,-0.24225636,-0.06364955,0.65793422,-0.35442081,0.0069 7249,-0.04034162,-0.01175591,0.00052248,0.00120519,-0.01707076,-0.0000 1334,-0.00503813,0.00000403,-0.00011935,-0.00053545,0.00015368,0.00000 089,0.00026392,0.00007584,0.00004943,-0.00002897,0.37968775,0.00690827 ,-0.05413233,0.00094636,0.00047957,0.01054967,0.00001724,-0.00008204,0 .00445621,-0.00027913,0.00044021,0.00048329,0.00091542,0.00000425,-0.0 0008127,-0.00016485,-0.00005177,-0.00004533,0.00010607,-0.00747268,0.0 3325223,-0.03357906,0.00024073,-0.07375345,-0.04034001,0.00092798,-0.0 0233685,0.03155337,-0.00121982,0.00422048,0.00043366,0.00098147,0.0017 6863,-0.00018081,0.00003164,-0.00008657,-0.00004521,-0.00001473,0.0000 1124,0.04256063,-0.00084589,0.07812479,0.01319220,-0.00021966,-0.01744 825,-0.17999677,0.00384044,0.14938250,-0.00120843,0.00033076,-0.001720 94,0.00032447,0.00000793,-0.00016094,-0.00001633,0.00002492,0.00001764 ,0.00006342,0.00000336,0.00001457,0.00160310,-0.00028428,0.00025645,0. 18060670,0.00008643,0.00796069,0.00044982,0.00383859,-0.04816339,-0.00 490625,0.00019109,0.01590435,-0.00063088,-0.00147640,-0.00065714,0.002 75117,-0.00002658,-0.00028132,0.00002971,-0.00004221,0.00001926,0.0000 3051,-0.00028356,-0.01011048,0.00003401,-0.00435663,0.03078922,0.02623 436,-0.00083734,-0.02510639,0.13994306,-0.00444504,-0.26279042,-0.0042 9581,0.00003493,-0.00171906,0.00059907,0.00043610,-0.00075518,-0.00009 689,0.00008593,-0.00018631,0.00002299,-0.00010709,0.00008270,-0.000502 13,0.00005699,0.00105175,-0.15707814,0.00513033,0.28272333,-0.01262392 ,0.00042828,0.00089912,-0.36028940,0.00630382,-0.05039834,0.00130909,- 0.00025774,0.00131845,0.00021672,0.00007347,-0.00006227,0.00009993,0.0 0011848,-0.00010576,0.00006331,-0.00002961,0.00006195,0.00082555,0.000 21507,-0.00175811,-0.01534634,0.00038306,-0.00511282,0.38461046,0.0001 4631,0.00955564,0.00006147,0.00632484,-0.04894932,0.00080118,0.0000787 7,-0.01071264,0.00010619,0.00040702,0.00061990,-0.00150111,0.00020922, 0.00039963,-0.00031073,0.00007947,-0.00010352,0.00016407,0.00027409,0. 01400213,-0.00008100,0.00061410,0.00463334,0.00012191,-0.00713744,0.03 065298,-0.03964537,0.00081066,-0.00245860,-0.04112985,0.00061486,-0.07 809808,-0.00181365,0.00004743,0.00174405,0.00004206,-0.00014843,-0.000 01275,0.00006079,0.00004868,0.00003022,0.00006145,0.00000283,0.0000224 9,-0.00185973,-0.00004317,-0.00500122,0.02717843,-0.00051186,0.0074053 7,0.05575410,-0.00097017,0.07650313,-0.02335693,-0.00011775,-0.0051003 4,0.00196594,0.00002210,-0.00116929,-0.32649179,-0.01161053,-0.0592643 7,-0.00525843,-0.00009884,-0.00150709,0.00073308,0.00065262,0.00049683 ,0.00045587,-0.00038599,0.00026523,-0.00044417,-0.00016710,0.00314820, 0.00050682,0.00003499,-0.00008038,0.00109788,-0.00012221,0.00107454,0. 35717033,0.00115151,-0.00078014,-0.00035919,-0.00006839,-0.00049647,0. 00007903,-0.01012274,-0.05833214,0.00010365,-0.03291374,-0.00512401,-0 .00860696,-0.00168717,0.00227014,0.00078132,0.00082900,0.00023612,-0.0 0017267,-0.00015103,0.00153224,-0.00024568,0.00002523,-0.00009733,-0.0 0000576,-0.00004286,0.00034428,0.00003594,0.01265554,0.06237991,0.0375 4172,0.00117167,0.00541213,0.00079104,-0.00012113,0.00196760,-0.063447 24,-0.00068697,-0.07358326,-0.02123408,-0.00266376,-0.00524229,0.00031 927,0.00179793,0.00064747,0.00048434,-0.00011488,0.00012384,0.00318096 ,0.00006725,-0.00493167,-0.00027696,-0.00002580,0.00044852,-0.00088599 ,0.00006003,-0.00047611,0.06523485,0.00552187,0.08271320,0.00672431,-0 .01971023,0.01458448,-0.00201761,0.00065465,0.00176741,-0.07826286,0.0 5186510,-0.03683472,0.00146893,-0.00707689,0.00382860,0.00023922,-0.00 077422,-0.00086193,0.00042747,-0.00016373,0.00024909,0.00048930,0.0002 0603,-0.00095126,0.00036724,0.00133027,0.00044485,0.00020128,-0.000291 29,0.00016301,-0.00777664,0.03100588,-0.02156529,0.07783547,-0.0000781 8,0.00372526,-0.00177058,-0.00033904,-0.00024882,-0.00045649,0.0514920 7,-0.22739844,0.12280788,0.00847791,-0.02919440,0.01789101,-0.00221484 ,-0.00396119,-0.00615670,0.00031991,-0.00098152,0.00100004,-0.00070513 ,0.00019558,0.00042575,0.00010129,-0.00052240,0.00000643,0.00001124,0. 00026656,-0.00002902,0.00030506,0.00243470,-0.00183163,-0.05804069,0.2 5304806,-0.00902403,0.02714045,-0.02522912,0.00435277,-0.00072321,-0.0 0210079,-0.03704312,0.12535009,-0.14057813,0.00513232,-0.02185213,0.01 132513,-0.00140828,-0.00294352,-0.00269716,0.00044579,-0.00061343,0.00 066380,0.00046269,-0.00075088,0.00106488,-0.00022919,-0.00257864,-0.00 098892,0.00012613,0.00168058,0.00021310,-0.00192940,0.00620018,-0.0050 6321,0.03817616,-0.13253200,0.16138590,-0.00005788,-0.00122835,-0.0002 4164,0.00031670,0.00022796,-0.00025644,0.00370044,-0.00014778,-0.00820 154,-0.11698162,-0.01157860,0.11301749,0.00530789,0.00268553,-0.013875 06,0.00062337,-0.00047949,-0.00137595,0.00037196,-0.00014727,-0.000353 94,-0.00002557,0.00014095,-0.00007964,0.00001168,-0.00014780,0.0000264 7,0.00031974,0.00071370,0.00000534,0.00016026,0.00094843,0.00041566,0. 12249412,-0.00336498,-0.00557413,-0.00267088,0.00103198,0.00041016,-0. 00123798,0.01683826,-0.00020058,-0.03108253,-0.01060713,-0.05930425,0. 02182780,-0.01535491,-0.00623119,0.03326510,-0.00130934,0.00116384,0.0 0014933,0.00016725,0.00005842,0.00020796,-0.00010653,0.00065913,-0.000 38991,-0.00007933,-0.00041632,0.00000579,-0.00027249,0.00113681,0.0007 1104,0.00079565,0.00140955,0.00064923,0.00996136,0.07164651,-0.0024871 8,-0.00388645,-0.00064592,0.00064216,0.00007803,-0.00043489,0.00976041 ,0.00174829,-0.01742481,0.11015706,0.02364300,-0.27880803,0.00948888,0 .00214814,-0.01881007,-0.00011241,-0.00161191,0.00146704,0.00013302,0. 00012468,0.00006006,-0.00004355,0.00045011,-0.00017164,-0.00000856,-0. 00022833,0.00000112,-0.00064883,0.00042624,-0.00012034,0.00039872,-0.0 0001084,0.00130677,-0.12331458,-0.02536984,0.30577110,0.00054988,0.000 58647,0.00083531,0.00047779,0.00009730,-0.00021828,-0.00697765,-0.0012 9278,-0.00094956,-0.32278867,-0.02163915,-0.03832182,-0.01223943,0.002 27409,-0.00058215,0.00059990,0.00100586,-0.00189725,0.00071166,-0.0001 5911,-0.00074790,-0.00000455,0.00005555,-0.00009061,0.00000004,-0.0000 9777,0.00017617,0.00124423,-0.00108339,-0.00016387,0.00019289,-0.00074 336,0.00022603,-0.01675865,-0.00141469,-0.00197656,0.35469075,-0.00066 753,0.00157117,0.00134731,0.00019723,0.00000635,-0.00012463,-0.0349862 8,-0.00531623,-0.00796931,-0.01964365,-0.05585220,-0.00009269,0.038331 43,-0.00002336,0.00417299,-0.00045053,-0.00320961,0.00288306,0.0007142 6,-0.00003157,-0.00042286,0.00005972,-0.00006391,-0.00003151,0.0001207 0,-0.00007952,0.00015777,-0.00050573,-0.00516677,-0.00361769,0.0001932 8,0.00095259,0.00120069,-0.00343722,-0.00084812,-0.00043121,0.02158286 ,0.06866575,-0.00179268,0.00096146,0.00059924,0.00020604,0.00003305,-0 .00008359,-0.02212106,-0.00434547,-0.00541615,-0.03806349,-0.00034984, -0.06618286,-0.01961917,-0.00146260,-0.00140070,0.00011333,0.00160907, -0.00135627,0.00063580,-0.00028886,-0.00026086,0.00005830,-0.00004357, -0.00002258,0.00015034,-0.00005400,0.00012698,-0.00051000,-0.00370678, -0.00166907,0.00064693,0.00051232,0.00062328,0.03523673,0.00293086,0.0 0647716,0.04435162,0.00383923,0.06755474,0.00021310,0.00035204,0.00056 460,-0.00023496,0.00046877,-0.00014913,0.00008497,-0.00025281,0.000085 07,0.00859116,0.00462130,-0.01144850,-0.10471078,-0.01278143,0.1046889 0,-0.00345729,-0.00272153,0.02869623,-0.00019549,0.00012375,-0.0000095 9,-0.00004631,0.00010265,0.00006403,-0.00015741,-0.00028521,-0.0000667 0,-0.00013638,-0.00018295,0.00004256,-0.00010880,-0.00005462,-0.000006 87,0.00022753,0.00295593,-0.00104809,0.00045210,-0.00122608,0.00059623 ,0.09926603,0.00045535,-0.00061806,0.00046260,-0.00001320,0.00035631,- 0.00117123,-0.00041825,0.00158175,-0.00007696,-0.01041365,-0.00276403, 0.02807840,-0.01530818,-0.07357623,0.05260929,0.01418918,0.00941459,-0 .02341138,0.00009659,-0.00018187,-0.00004191,-0.00002890,-0.00008028,- 0.00003931,-0.00007869,-0.00017702,-0.00000573,-0.00029025,-0.00025114 ,-0.00014628,0.00004940,0.00032294,-0.00016675,0.00268901,-0.00414838, 0.00259809,0.00055807,0.00058021,-0.00030286,0.00497562,0.06972213,0.0 0009672,-0.00071511,-0.00009540,0.00012973,-0.00087132,0.00008874,-0.0 0013832,0.00016171,-0.00033270,0.00819816,0.00213829,-0.01223069,0.109 25447,0.04928676,-0.31158129,0.00596636,0.00639585,-0.00834250,-0.0000 8265,0.00012020,0.00003788,0.00005647,-0.00016357,0.00001175,0.0000179 2,0.00012230,0.00001590,0.00007025,0.00007809,-0.00001538,0.00001104,0 .00019752,0.00015430,-0.00117478,0.00223569,-0.00015483,-0.00062623,-0 .00022003,0.00017201,-0.12345340,-0.05745228,0.32969520,0.00018219,-0. 00004470,-0.00024842,-0.00003131,-0.00009189,0.00016247,-0.00136606,0. 00206305,-0.00165612,0.00674179,0.00623143,0.00782344,-0.00258478,0.02 539377,-0.01489296,-0.08584678,0.08007471,-0.03725496,-0.00004959,0.00 001660,0.00002643,-0.00000314,-0.00000319,0.00004620,0.00001638,0.0000 3249,-0.00001275,-0.00004774,-0.00007080,-0.00006851,0.00007824,0.0007 6183,0.00049553,0.00014025,-0.00012238,-0.00021121,0.00029071,-0.00144 813,0.00032593,-0.00494345,-0.00457250,-0.00327858,0.07963594,-0.00007 121,-0.00011653,0.00001630,0.00009613,0.00000609,-0.00004564,-0.000295 42,0.00087259,-0.00031310,0.00815417,0.00430521,0.00096561,0.00681084, -0.01427775,0.01639078,0.08407927,-0.25805015,0.12586745,-0.00002948,0 .00002681,0.00001380,-0.00000470,-0.00000782,-0.00003552,-0.00001908,- 0.00002703,-0.00000723,-0.00012616,-0.00004481,-0.00012463,-0.00004232 ,0.00015795,0.00007449,-0.00023125,0.00037566,-0.00029083,0.00080667,- 0.00212724,0.00069935,-0.00429825,-0.00212995,-0.00294552,-0.09764007, 0.27126729,0.00008287,0.00010754,0.00005314,-0.00002415,0.00002246,0.0 0000642,-0.00060767,0.00064815,-0.00026755,0.00646578,0.00230237,0.001 64629,0.00852208,-0.01524514,0.01244866,-0.04223301,0.13275891,-0.1462 3484,-0.00002867,-0.00000211,0.00001741,0.00000294,-0.00002746,0.00000 739,-0.00000143,-0.00000045,-0.00000586,-0.00008106,-0.00004825,-0.000 12885,-0.00002598,0.00017442,0.00008880,-0.00003531,-0.00033566,0.0003 8473,0.00041843,-0.00133376,0.00069101,-0.00375031,-0.00249523,-0.0004 4760,0.04073293,-0.14148864,0.14305411,-0.00006707,-0.00000977,0.00013 811,-0.00000901,0.00021195,-0.00021816,0.00091130,-0.00075251,0.000366 75,-0.00527322,-0.00553849,-0.00269686,-0.00400159,-0.00324028,0.02852 304,-0.10562626,-0.00754919,0.11057303,0.00001387,-0.00002949,-0.00001 286,-0.00001651,0.00002500,-0.00001816,-0.00003523,-0.00008460,-0.0000 0898,0.00001821,-0.00005778,0.00004184,-0.00001869,-0.00024189,-0.0001 9220,0.00014980,0.00088135,-0.00072929,-0.00044099,0.00116568,-0.00021 485,0.00515598,0.00811040,0.00495284,0.00778735,0.00281088,-0.00943744 ,0.10145206,-0.00004908,-0.00004503,-0.00010942,0.00000387,-0.00008440 ,0.00006276,0.00044694,-0.00054518,0.00034528,-0.00440188,-0.00162874, -0.00411110,0.01382957,0.00898308,-0.02308550,-0.01123154,-0.07161560, 0.04962188,-0.00002291,0.00002626,0.00000855,-0.00000706,0.00001806,0. 00001885,-0.00000937,-0.00000910,-0.00000837,0.00002675,-0.00004140,0. 00000298,-0.00000088,-0.00020642,-0.00013513,0.00003082,-0.00013710,0. 00061282,-0.00053659,0.00094245,-0.00003136,0.00820283,0.00194901,0.00 163144,-0.01058020,-0.00023033,0.02496287,0.00429873,0.06262443,-0.000 06717,0.00009112,-0.00004921,0.00001847,-0.00008654,0.00005588,0.00038 672,-0.00055722,0.00057410,-0.00445566,-0.00144141,-0.00091963,0.00667 098,0.00647221,-0.01054709,0.11559326,0.04302491,-0.30821229,-0.000024 86,0.00002067,0.00001350,-0.00000933,0.00001237,0.00000968,0.00000528, 0.00002805,-0.00000975,0.00000087,-0.00008104,-0.00008258,-0.00003113, -0.00022812,-0.00016864,0.00020718,-0.00089600,0.00110256,-0.00043335, 0.00064265,0.00014766,0.00519497,0.00156156,0.00302459,0.00801058,0.00 122331,-0.01131325,-0.13106683,-0.04978653,0.32637446||-0.00000186,-0. 00000533,0.00001536,-0.00000452,0.00000626,-0.00001623,0.00001350,0.00 002444,0.00000739,-0.00001487,-0.00001788,-0.00002117,0.00001510,-0.00 001131,0.00000046,-0.00001389,0.00000945,0.00000363,-0.00000142,-0.000 00073,-0.00000307,-0.00000021,-0.00000136,0.00000508,0.00000173,-0.000 00035,0.00000238,0.00000109,-0.00000482,-0.00000007,-0.00000121,-0.000 00032,0.00000230,0.00000202,0.00000205,0.00000314,-0.00000031,0.000000 59,0.00000226,-0.00000134,0.00000420,-0.00000014,0.00000382,-0.0000037 0,0.00000014,0.00000237,-0.00000120,-0.00000145|||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:35:39 2011.