Entering Link 1 = C:\G03W\l1.exe PID= 1332. 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 18-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod3\freak2.chk -------------------------------- # opt 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95717 -1.09385 -0.0934 H 0.80429 -1.50301 -1.08989 H 1.5445 -1.8316 0.44831 C -0.41252 -0.94991 0.60263 H -0.29015 -0.49741 1.58009 H -0.80345 -1.95259 0.76075 C 1.78694 0.16612 -0.20974 H 2.1329 0.37185 -1.20887 C 2.12314 0.98855 0.76084 H 2.73235 1.85154 0.56891 H 1.79844 0.85235 1.77204 C -1.42097 -0.17468 -0.21473 H -2.17166 -0.77089 -0.70519 C -1.4547 1.13627 -0.32881 H -2.21329 1.63475 -0.90142 H -0.72514 1.76695 0.14627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 estimate D2E/DX2 ! ! R2 R(1,3) 1.0875 estimate D2E/DX2 ! ! R3 R(1,4) 1.5431 estimate D2E/DX2 ! ! R4 R(1,7) 1.5131 estimate D2E/DX2 ! ! R5 R(4,5) 1.084 estimate D2E/DX2 ! ! R6 R(4,6) 1.0877 estimate D2E/DX2 ! ! R7 R(4,12) 1.512 estimate D2E/DX2 ! ! R8 R(7,8) 1.0772 estimate D2E/DX2 ! ! R9 R(7,9) 1.3159 estimate D2E/DX2 ! ! R10 R(9,10) 1.0736 estimate D2E/DX2 ! ! R11 R(9,11) 1.0707 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0732 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0808 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8726 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.6493 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5402 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8799 estimate D2E/DX2 ! ! A6 A(4,1,7) 116.3436 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.2092 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.3728 estimate D2E/DX2 ! ! A9 A(1,4,12) 113.329 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.114 estimate D2E/DX2 ! ! A11 A(5,4,12) 110.4079 estimate D2E/DX2 ! ! A12 A(6,4,12) 108.1499 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.9843 estimate D2E/DX2 ! ! A14 A(1,7,9) 127.1459 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.8642 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.0308 estimate D2E/DX2 ! ! A17 A(7,9,11) 122.6567 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3043 estimate D2E/DX2 ! ! A19 A(4,12,13) 115.2969 estimate D2E/DX2 ! ! A20 A(4,12,14) 125.0696 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6091 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7973 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.9093 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2934 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.1917 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 66.4659 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -52.8996 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 67.7589 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -48.5835 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -167.9489 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -54.0728 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -170.4152 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 70.2193 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -4.8696 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 176.0049 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 109.7161 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -69.4093 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -128.1046 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 52.77 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 103.4053 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -78.41 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -132.4105 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 45.7741 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -15.5137 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 162.671 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 179.0249 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -2.0591 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.0627 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 178.8533 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -178.1748 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 1.7878 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0626 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9 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 0.957171 -1.093853 -0.093399 2 1 0 0.804288 -1.503008 -1.089890 3 1 0 1.544496 -1.831600 0.448305 4 6 0 -0.412516 -0.949913 0.602630 5 1 0 -0.290152 -0.497406 1.580087 6 1 0 -0.803446 -1.952586 0.760750 7 6 0 1.786942 0.166118 -0.209740 8 1 0 2.132902 0.371853 -1.208867 9 6 0 2.123144 0.988552 0.760843 10 1 0 2.732352 1.851536 0.568906 11 1 0 1.798443 0.852353 1.772042 12 6 0 -1.420974 -0.174681 -0.214732 13 1 0 -2.171657 -0.770895 -0.705193 14 6 0 -1.454697 1.136267 -0.328814 15 1 0 -2.213287 1.634747 -0.901421 16 1 0 -0.725144 1.766955 0.146269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088014 0.000000 3 H 1.087504 1.738368 0.000000 4 C 1.543119 2.156652 2.151995 0.000000 5 H 2.170742 3.055783 2.535141 1.084048 0.000000 6 H 2.136999 2.492347 2.371728 1.087742 1.747094 7 C 1.513136 2.127500 2.117235 2.596745 2.821004 8 H 2.185156 2.300973 2.819158 3.392306 3.795401 9 C 2.534884 3.372309 2.895820 3.195661 2.950124 10 H 3.502175 4.209751 3.871827 4.211823 3.959236 11 H 2.824062 3.837542 3.003394 3.082860 2.494178 12 C 2.552484 2.735351 3.461071 1.511970 2.145760 13 H 3.204396 3.088725 4.033044 2.199324 2.972770 14 C 3.293321 3.556406 4.290374 2.511150 2.769288 15 H 4.260278 4.357383 5.287557 3.490762 3.795051 16 H 3.327438 3.815745 4.265219 2.772611 2.715213 6 7 8 9 10 6 H 0.000000 7 C 3.484375 0.000000 8 H 4.231377 1.077159 0.000000 9 C 4.149124 1.315850 2.064018 0.000000 10 H 5.197117 2.083440 2.389410 1.073646 0.000000 11 H 3.957300 2.097263 3.037855 1.070750 1.821563 12 C 2.119871 3.225972 3.730555 3.855598 4.687191 13 H 2.327527 4.098045 4.482052 4.867261 5.705241 14 C 3.339505 3.385793 3.772226 3.743010 4.341531 15 H 4.197550 4.317074 4.536385 4.688852 5.164127 16 H 3.770769 3.000000 3.457041 3.016017 3.484259 11 12 13 14 15 11 H 0.000000 12 C 3.920040 0.000000 13 H 4.953112 1.076823 0.000000 14 C 3.882927 1.316334 2.071945 0.000000 15 H 4.884007 2.091251 2.413991 1.073229 0.000000 16 H 3.138172 2.093908 3.042707 1.075043 1.824748 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 0.585222 -1.128715 -0.331205 2 1 0 0.262089 -1.483899 -1.307527 3 1 0 1.199403 -1.921417 0.089594 4 6 0 -0.655305 -0.939950 0.566948 5 1 0 -0.362433 -0.538978 1.530590 6 1 0 -1.079713 -1.925366 0.745878 7 6 0 1.464854 0.087060 -0.525416 8 1 0 1.671677 0.317560 -1.557097 9 6 0 1.990611 0.845425 0.412626 10 1 0 2.616887 1.680868 0.162568 11 1 0 1.810842 0.682564 1.455538 12 6 0 -1.723551 -0.074136 -0.061757 13 1 0 -2.573687 -0.605195 -0.455192 14 6 0 -1.692829 1.240437 -0.122493 15 1 0 -2.495385 1.805389 -0.556723 16 1 0 -0.863693 1.807744 0.260149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3763078 2.4924321 1.9773666 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 221.4617395375 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) = -231.684261554 A.U. after 12 cycles Convg = 0.4390D-08 -V/T = 2.0017 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 -- -11.17194 -11.16791 -11.16675 -11.16641 -11.15548 Alpha occ. eigenvalues -- -11.15116 -1.09724 -1.04499 -0.97544 -0.87529 Alpha occ. eigenvalues -- -0.76302 -0.73157 -0.65777 -0.64051 -0.59831 Alpha occ. eigenvalues -- -0.58288 -0.56026 -0.52933 -0.49676 -0.47085 Alpha occ. eigenvalues -- -0.46020 -0.36167 -0.35357 Alpha virt. eigenvalues -- 0.17391 0.19673 0.27337 0.28838 0.29676 Alpha virt. eigenvalues -- 0.33931 0.34131 0.36452 0.37179 0.37887 Alpha virt. eigenvalues -- 0.39563 0.40121 0.45940 0.51279 0.51983 Alpha virt. eigenvalues -- 0.58816 0.60099 0.84838 0.88668 0.92460 Alpha virt. eigenvalues -- 0.94134 0.98089 1.02684 1.04634 1.06116 Alpha virt. eigenvalues -- 1.06817 1.09618 1.11292 1.12861 1.17054 Alpha virt. eigenvalues -- 1.19904 1.21194 1.30582 1.32069 1.33771 Alpha virt. eigenvalues -- 1.34883 1.37325 1.39215 1.42604 1.42978 Alpha virt. eigenvalues -- 1.46153 1.50168 1.55365 1.64066 1.64884 Alpha virt. eigenvalues -- 1.74790 1.77329 1.99505 2.08857 2.33002 Alpha virt. eigenvalues -- 2.50255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450104 0.388757 0.383405 0.251518 -0.040517 -0.044550 2 H 0.388757 0.505982 -0.026249 -0.042595 0.002919 -0.001114 3 H 0.383405 -0.026249 0.505103 -0.040987 -0.000627 -0.002040 4 C 0.251518 -0.042595 -0.040987 5.430047 0.390676 0.388164 5 H -0.040517 0.002919 -0.000627 0.390676 0.490622 -0.024726 6 H -0.044550 -0.001114 -0.002040 0.388164 -0.024726 0.512067 7 C 0.260352 -0.044286 -0.050404 -0.073345 -0.003522 0.003762 8 H -0.040982 -0.002935 0.001909 0.001976 0.000017 -0.000034 9 C -0.077467 0.002993 -0.002001 0.000219 0.001430 -0.000073 10 H 0.002309 -0.000050 -0.000045 0.000018 -0.000019 0.000000 11 H -0.001787 0.000021 0.000486 0.000703 0.001393 -0.000017 12 C -0.088764 -0.001241 0.003999 0.268791 -0.045108 -0.045968 13 H 0.001722 0.000332 -0.000038 -0.040001 0.001992 -0.002857 14 C 0.000243 0.000629 -0.000043 -0.084813 -0.001026 0.003153 15 H -0.000058 -0.000005 0.000001 0.002433 -0.000005 -0.000055 16 H -0.000120 0.000007 0.000015 -0.002071 0.000938 0.000046 7 8 9 10 11 12 1 C 0.260352 -0.040982 -0.077467 0.002309 -0.001787 -0.088764 2 H -0.044286 -0.002935 0.002993 -0.000050 0.000021 -0.001241 3 H -0.050404 0.001909 -0.002001 -0.000045 0.000486 0.003999 4 C -0.073345 0.001976 0.000219 0.000018 0.000703 0.268791 5 H -0.003522 0.000017 0.001430 -0.000019 0.001393 -0.045108 6 H 0.003762 -0.000034 -0.000073 0.000000 -0.000017 -0.045968 7 C 5.271037 0.405028 0.537555 -0.050567 -0.053766 -0.000067 8 H 0.405028 0.455472 -0.044539 -0.002539 0.002308 0.000002 9 C 0.537555 -0.044539 5.216251 0.397533 0.399045 0.000257 10 H -0.050567 -0.002539 0.397533 0.463773 -0.021926 -0.000009 11 H -0.053766 0.002308 0.399045 -0.021926 0.469032 -0.000028 12 C -0.000067 0.000002 0.000257 -0.000009 -0.000028 5.293300 13 H -0.000034 0.000002 -0.000002 0.000000 0.000000 0.405029 14 C -0.000809 -0.000102 -0.001208 0.000013 0.000011 0.535634 15 H 0.000066 0.000000 0.000024 0.000000 0.000000 -0.051431 16 H 0.002324 0.000037 0.002736 0.000036 0.000059 -0.051999 13 14 15 16 1 C 0.001722 0.000243 -0.000058 -0.000120 2 H 0.000332 0.000629 -0.000005 0.000007 3 H -0.000038 -0.000043 0.000001 0.000015 4 C -0.040001 -0.084813 0.002433 -0.002071 5 H 0.001992 -0.001026 -0.000005 0.000938 6 H -0.002857 0.003153 -0.000055 0.000046 7 C -0.000034 -0.000809 0.000066 0.002324 8 H 0.000002 -0.000102 0.000000 0.000037 9 C -0.000002 -0.001208 0.000024 0.002736 10 H 0.000000 0.000013 0.000000 0.000036 11 H 0.000000 0.000011 0.000000 0.000059 12 C 0.405029 0.535634 -0.051431 -0.051999 13 H 0.458929 -0.043446 -0.002322 0.002179 14 C -0.043446 5.215771 0.395109 0.395661 15 H -0.002322 0.395109 0.471394 -0.020814 16 H 0.002179 0.395661 -0.020814 0.451459 Mulliken atomic charges: 1 1 C -0.444165 2 H 0.216833 3 H 0.227514 4 C -0.450734 5 H 0.225563 6 H 0.214240 7 C -0.203323 8 H 0.224380 9 C -0.432752 10 H 0.211475 11 H 0.204464 12 C -0.222398 13 H 0.218514 14 C -0.414780 15 H 0.205662 16 H 0.219506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000183 2 H 0.000000 3 H 0.000000 4 C -0.010931 5 H 0.000000 6 H 0.000000 7 C 0.021057 8 H 0.000000 9 C -0.016813 10 H 0.000000 11 H 0.000000 12 C -0.003884 13 H 0.000000 14 C 0.010388 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 684.3889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0269 Y= -0.4032 Z= -0.0837 Tot= 0.4126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0202 YY= -37.3550 ZZ= -38.6533 XY= 1.5938 XZ= 0.9313 YZ= 0.0862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3440 YY= 1.3212 ZZ= 0.0229 XY= 1.5938 XZ= 0.9313 YZ= 0.0862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0142 YYY= 0.6780 ZZZ= 0.1910 XYY= -0.3299 XXY= 3.0527 XXZ= -4.5720 XZZ= 4.2762 YZZ= -0.6102 YYZ= -0.0994 XYZ= 0.9602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.1519 YYYY= -259.0923 ZZZZ= -103.8598 XXXY= 13.1167 XXXZ= 11.8504 YYYX= 1.4870 YYYZ= -2.0638 ZZZX= -0.3936 ZZZY= 1.8119 XXYY= -126.0809 XXZZ= -114.5119 YYZZ= -63.9757 XXYZ= -3.9793 YYXZ= 3.1057 ZZXY= 2.8176 N-N= 2.214617395375D+02 E-N=-9.812232328086D+02 KE= 2.312898650279D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005288623 -0.008161878 -0.001720032 2 1 -0.001095790 0.001497236 0.002769885 3 1 -0.000851607 -0.000574476 0.000663225 4 6 -0.001800850 -0.002306406 0.002318408 5 1 0.001177544 0.000517738 -0.000807843 6 1 0.001057241 0.001952139 0.001684943 7 6 -0.001336739 0.003859798 -0.007212840 8 1 0.001450711 0.001702103 0.001768742 9 6 -0.000800243 -0.000028923 -0.001639538 10 1 0.000229928 -0.000245901 0.000738982 11 1 -0.000169619 -0.001083358 0.002997343 12 6 -0.003023339 0.001690169 0.000342039 13 1 0.000835459 0.001239065 -0.001657140 14 6 0.000616249 0.001525727 0.001353764 15 1 0.000254671 -0.000425790 -0.001585972 16 1 -0.001832240 -0.001157244 -0.000013966 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161878 RMS 0.002301602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007098113 RMS 0.001907200 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 --- 0.00230 0.00592 0.00608 0.01690 0.01693 Eigenvalues --- 0.03195 0.03195 0.03202 0.03203 0.03639 Eigenvalues --- 0.03940 0.05271 0.05403 0.09421 0.09936 Eigenvalues --- 0.12908 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28244 0.31037 0.31153 Eigenvalues --- 0.35043 0.35075 0.35103 0.35510 0.36340 Eigenvalues --- 0.36381 0.36600 0.36773 0.36825 0.37135 Eigenvalues --- 0.62854 0.629771000.000001000.000001000.00000 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=-2.28628057D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.05834513 RMS(Int)= 0.00149530 Iteration 2 RMS(Cart)= 0.00179631 RMS(Int)= 0.00008332 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00008331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 -0.00295 0.00000 -0.00683 -0.00683 2.04922 R2 2.05508 0.00026 0.00000 0.00060 0.00060 2.05569 R3 2.91607 0.00343 0.00000 0.00985 0.00985 2.92592 R4 2.85941 0.00341 0.00000 0.00893 0.00893 2.86834 R5 2.04855 -0.00038 0.00000 -0.00087 -0.00087 2.04768 R6 2.05553 -0.00193 0.00000 -0.00448 -0.00448 2.05105 R7 2.85721 0.00442 0.00000 0.01151 0.01151 2.86872 R8 2.03553 -0.00085 0.00000 -0.00190 -0.00190 2.03364 R9 2.48660 0.00051 0.00000 0.00066 0.00066 2.48725 R10 2.02890 -0.00020 0.00000 -0.00044 -0.00044 2.02846 R11 2.02342 0.00302 0.00000 0.00661 0.00661 2.03003 R12 2.03490 -0.00051 0.00000 -0.00115 -0.00115 2.03375 R13 2.48751 -0.00001 0.00000 -0.00001 -0.00001 2.48750 R14 2.02811 0.00047 0.00000 0.00103 0.00103 2.02914 R15 2.03154 -0.00193 0.00000 -0.00428 -0.00428 2.02726 A1 1.85146 -0.00022 0.00000 0.00932 0.00924 1.86070 A2 1.90019 0.00034 0.00000 -0.00681 -0.00685 1.89333 A3 1.89629 0.00269 0.00000 0.00890 0.00865 1.90494 A4 1.89438 0.00117 0.00000 0.00319 0.00329 1.89767 A5 1.88286 0.00247 0.00000 0.01320 0.01316 1.89602 A6 2.03058 -0.00599 0.00000 -0.02468 -0.02474 2.00584 A7 1.92351 -0.00008 0.00000 -0.00462 -0.00463 1.91889 A8 1.87401 0.00015 0.00000 0.00126 0.00127 1.87528 A9 1.97796 -0.00137 0.00000 -0.00479 -0.00480 1.97317 A10 1.86949 -0.00037 0.00000 -0.00238 -0.00240 1.86710 A11 1.92698 0.00067 0.00000 0.00160 0.00158 1.92856 A12 1.88757 0.00105 0.00000 0.00934 0.00934 1.89691 A13 1.98940 0.00625 0.00000 0.02659 0.02651 2.01591 A14 2.21911 -0.00710 0.00000 -0.02617 -0.02625 2.19286 A15 2.07457 0.00084 0.00000 -0.00072 -0.00079 2.07378 A16 2.11239 0.00099 0.00000 0.00511 0.00499 2.11738 A17 2.14076 -0.00065 0.00000 -0.00317 -0.00329 2.13747 A18 2.02989 -0.00032 0.00000 -0.00148 -0.00161 2.02829 A19 2.01231 0.00069 0.00000 0.00470 0.00448 2.01679 A20 2.18288 0.00137 0.00000 0.00527 0.00505 2.18792 A21 2.08757 -0.00204 0.00000 -0.00890 -0.00912 2.07845 A22 2.12576 -0.00079 0.00000 -0.00398 -0.00400 2.12177 A23 2.12772 0.00029 0.00000 0.00148 0.00147 2.12919 A24 2.02970 0.00050 0.00000 0.00251 0.00249 2.03220 D1 -3.09258 0.00052 0.00000 0.04857 0.04849 -3.04409 D2 1.16005 0.00092 0.00000 0.05315 0.05308 1.21312 D3 -0.92327 0.00033 0.00000 0.04357 0.04350 -0.87977 D4 1.18262 -0.00003 0.00000 0.03945 0.03946 1.22208 D5 -0.84794 0.00037 0.00000 0.04403 0.04405 -0.80389 D6 -2.93126 -0.00021 0.00000 0.03445 0.03448 -2.89679 D7 -0.94375 0.00000 0.00000 0.03685 0.03689 -0.90686 D8 -2.97431 0.00039 0.00000 0.04143 0.04148 -2.93283 D9 1.22556 -0.00019 0.00000 0.03185 0.03190 1.25746 D10 -0.08499 -0.00140 0.00000 -0.00001 -0.00016 -0.08515 D11 3.07187 -0.00083 0.00000 0.02361 0.02359 3.09545 D12 1.91491 0.00099 0.00000 0.02229 0.02232 1.93723 D13 -1.21142 0.00156 0.00000 0.04592 0.04607 -1.16535 D14 -2.23585 0.00033 0.00000 0.01979 0.01972 -2.21613 D15 0.92101 0.00090 0.00000 0.04341 0.04347 0.96448 D16 1.80476 -0.00124 0.00000 -0.11297 -0.11303 1.69173 D17 -1.36851 -0.00032 0.00000 -0.07323 -0.07317 -1.44169 D18 -2.31100 -0.00184 0.00000 -0.12138 -0.12145 -2.43245 D19 0.79891 -0.00092 0.00000 -0.08164 -0.08159 0.71732 D20 -0.27077 -0.00130 0.00000 -0.11790 -0.11796 -0.38872 D21 2.83914 -0.00038 0.00000 -0.07816 -0.07810 2.76105 D22 3.12457 -0.00067 0.00000 -0.02162 -0.02153 3.10304 D23 -0.03594 0.00059 0.00000 0.00853 0.00862 -0.02732 D24 -0.00109 -0.00012 0.00000 0.00283 0.00273 0.00164 D25 3.12158 0.00115 0.00000 0.03298 0.03289 -3.12872 D26 -3.10974 -0.00176 0.00000 -0.05088 -0.05079 3.12266 D27 0.03120 -0.00135 0.00000 -0.04104 -0.04095 -0.00975 D28 -0.00109 -0.00076 0.00000 -0.00931 -0.00940 -0.01049 D29 3.13985 -0.00035 0.00000 0.00053 0.00044 3.14029 Item Value Threshold Converged? Maximum Force 0.007098 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.211751 0.001800 NO RMS Displacement 0.058568 0.001200 NO Predicted change in Energy=-1.208351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959891 -1.096513 -0.098583 2 1 0 0.778200 -1.503548 -1.087134 3 1 0 1.544148 -1.838851 0.440802 4 6 0 -0.401629 -0.919524 0.617149 5 1 0 -0.256876 -0.422884 1.569283 6 1 0 -0.787458 -1.910932 0.832268 7 6 0 1.785110 0.171027 -0.226102 8 1 0 2.117361 0.409430 -1.221531 9 6 0 2.148524 0.952910 0.768367 10 1 0 2.763789 1.816761 0.602766 11 1 0 1.860281 0.763643 1.785766 12 6 0 -1.421927 -0.172220 -0.222516 13 1 0 -2.116975 -0.788620 -0.765838 14 6 0 -1.504912 1.136760 -0.333877 15 1 0 -2.242465 1.601989 -0.960433 16 1 0 -0.837198 1.795010 0.187388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084400 0.000000 3 H 1.087823 1.741750 0.000000 4 C 1.548333 2.153524 2.159238 0.000000 5 H 2.171652 3.048897 2.553844 1.083588 0.000000 6 H 2.140791 2.510249 2.365338 1.085371 1.743271 7 C 1.517862 2.135286 2.131298 2.584996 2.783136 8 H 2.206494 2.338995 2.854241 3.390011 3.757445 9 C 2.522812 3.369697 2.875151 3.167358 2.884480 10 H 3.497585 4.221703 3.857105 4.184177 3.882600 11 H 2.796722 3.816361 2.946497 3.052041 2.436609 12 C 2.557877 2.713035 3.466302 1.518061 2.151911 13 H 3.163404 2.999398 3.995345 2.207306 3.007744 14 C 3.334385 3.570885 4.330260 2.519918 2.759004 15 H 4.275486 4.334147 5.304835 3.497923 3.800282 16 H 3.416462 3.887725 4.352008 2.782644 2.676838 6 7 8 9 10 6 H 0.000000 7 C 3.474594 0.000000 8 H 4.247369 1.076153 0.000000 9 C 4.101909 1.316198 2.063016 0.000000 10 H 5.153612 2.086450 2.393012 1.073413 0.000000 11 H 3.882400 2.098680 3.038979 1.074247 1.823424 12 C 2.130314 3.225356 3.723293 3.872452 4.707160 13 H 2.362444 4.054443 4.424091 4.856047 5.699381 14 C 3.341116 3.430525 3.799710 3.820515 4.422839 15 H 4.203740 4.336848 4.527521 4.763490 5.249028 16 H 3.761960 3.112040 3.554477 3.156138 3.624931 11 12 13 14 15 11 H 0.000000 12 C 3.960041 0.000000 13 H 4.973808 1.076216 0.000000 14 C 3.994574 1.316327 2.065987 0.000000 15 H 5.007690 2.089407 2.401796 1.073776 0.000000 16 H 3.300746 2.092826 3.036711 1.072777 1.824699 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 -0.611677 1.117450 -0.341389 2 1 0 -0.264353 1.474668 -1.304552 3 1 0 -1.241664 1.901810 0.072439 4 6 0 0.615737 0.926176 0.582844 5 1 0 0.306892 0.476661 1.519174 6 1 0 1.003264 1.912494 0.817430 7 6 0 -1.457504 -0.125996 -0.547116 8 1 0 -1.642337 -0.396266 -1.572249 9 6 0 -2.000128 -0.851129 0.407934 10 1 0 -2.616694 -1.700214 0.181849 11 1 0 -1.864078 -0.627484 1.449798 12 6 0 1.722125 0.109115 -0.059670 13 1 0 2.516358 0.677539 -0.511696 14 6 0 1.768880 -1.205524 -0.107156 15 1 0 2.574665 -1.722146 -0.593786 16 1 0 1.003349 -1.817614 0.328915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4309407 2.4420697 1.9636780 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 221.0222085233 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) = -231.685625337 A.U. after 13 cycles Convg = 0.5127D-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 0.001826462 -0.002926976 -0.001452869 2 1 -0.000033351 0.000221481 0.000395304 3 1 -0.000739714 0.000715340 0.000193174 4 6 -0.002908181 0.000192545 0.002185774 5 1 0.000845990 0.000844301 -0.000928714 6 1 -0.000681855 0.000625571 0.000916771 7 6 0.000115461 0.000719710 -0.002705174 8 1 -0.000566309 0.000768981 0.000574004 9 6 0.000492078 -0.000662847 0.000424328 10 1 -0.000441487 0.000342915 0.000354309 11 1 -0.000101081 -0.000075585 0.000339199 12 6 0.001209189 -0.000503696 -0.000581170 13 1 0.000951715 -0.000293997 -0.001153525 14 6 0.000167110 0.000150299 0.001086692 15 1 -0.000097049 -0.000158330 -0.000019955 16 1 -0.000038980 0.000040288 0.000371852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926976 RMS 0.001009147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003397277 RMS 0.000943959 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= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00258 0.00331 0.00597 0.01667 0.01841 Eigenvalues --- 0.03151 0.03197 0.03201 0.03508 0.03772 Eigenvalues --- 0.03963 0.05222 0.05529 0.09412 0.09708 Eigenvalues --- 0.12876 0.13078 0.15627 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16282 0.18567 0.21987 Eigenvalues --- 0.21997 0.24038 0.28121 0.30958 0.33575 Eigenvalues --- 0.35025 0.35070 0.35502 0.35822 0.36320 Eigenvalues --- 0.36399 0.36771 0.36804 0.36881 0.39099 Eigenvalues --- 0.62855 0.629721000.000001000.000001000.00000 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=-1.69058357D-03. Quartic linear search produced a step of 0.81713. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.09865440 RMS(Int)= 0.01197777 Iteration 2 RMS(Cart)= 0.01559681 RMS(Int)= 0.00025973 Iteration 3 RMS(Cart)= 0.00022994 RMS(Int)= 0.00017788 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04922 -0.00044 -0.00558 -0.00131 -0.00689 2.04233 R2 2.05569 -0.00079 0.00049 -0.00341 -0.00291 2.05277 R3 2.92592 0.00146 0.00805 0.00687 0.01492 2.94085 R4 2.86834 0.00073 0.00730 0.00276 0.01005 2.87840 R5 2.04768 -0.00032 -0.00071 -0.00126 -0.00197 2.04572 R6 2.05105 -0.00015 -0.00366 -0.00026 -0.00392 2.04713 R7 2.86872 -0.00169 0.00940 -0.00901 0.00039 2.86911 R8 2.03364 -0.00054 -0.00155 -0.00205 -0.00360 2.03004 R9 2.48725 0.00060 0.00054 0.00136 0.00190 2.48915 R10 2.02846 -0.00003 -0.00036 -0.00009 -0.00045 2.02800 R11 2.03003 0.00036 0.00540 0.00092 0.00632 2.03635 R12 2.03375 0.00014 -0.00094 0.00065 -0.00029 2.03347 R13 2.48750 -0.00009 -0.00001 -0.00022 -0.00023 2.48727 R14 2.02914 0.00001 0.00084 -0.00004 0.00080 2.02994 R15 2.02726 0.00018 -0.00350 0.00109 -0.00241 2.02484 A1 1.86070 -0.00017 0.00755 0.00819 0.01549 1.87619 A2 1.89333 0.00063 -0.00560 0.00035 -0.00547 1.88786 A3 1.90494 0.00100 0.00707 0.00253 0.00882 1.91376 A4 1.89767 0.00074 0.00269 0.00463 0.00759 1.90527 A5 1.89602 0.00118 0.01076 0.00874 0.01939 1.91541 A6 2.00584 -0.00319 -0.02021 -0.02229 -0.04269 1.96316 A7 1.91889 0.00073 -0.00378 -0.00142 -0.00552 1.91337 A8 1.87528 0.00138 0.00104 0.01607 0.01728 1.89256 A9 1.97317 -0.00340 -0.00392 -0.02555 -0.02960 1.94357 A10 1.86710 -0.00034 -0.00196 0.00779 0.00580 1.87290 A11 1.92856 0.00088 0.00129 -0.00308 -0.00221 1.92634 A12 1.89691 0.00092 0.00763 0.00873 0.01653 1.91344 A13 2.01591 0.00189 0.02166 0.01223 0.03380 2.04972 A14 2.19286 -0.00260 -0.02145 -0.01517 -0.03671 2.15615 A15 2.07378 0.00072 -0.00065 0.00394 0.00321 2.07699 A16 2.11738 0.00059 0.00408 0.00509 0.00907 2.12644 A17 2.13747 -0.00031 -0.00269 -0.00249 -0.00527 2.13220 A18 2.02829 -0.00028 -0.00131 -0.00239 -0.00381 2.02448 A19 2.01679 0.00039 0.00366 0.00167 0.00500 2.02178 A20 2.18792 -0.00125 0.00412 -0.00894 -0.00515 2.18277 A21 2.07845 0.00086 -0.00746 0.00727 -0.00051 2.07794 A22 2.12177 -0.00018 -0.00327 -0.00127 -0.00455 2.11721 A23 2.12919 -0.00001 0.00120 -0.00021 0.00098 2.13016 A24 2.03220 0.00019 0.00204 0.00159 0.00361 2.03580 D1 -3.04409 0.00077 0.03962 -0.01917 0.02017 -3.02392 D2 1.21312 0.00002 0.04337 -0.03663 0.00650 1.21962 D3 -0.87977 0.00002 0.03555 -0.04278 -0.00732 -0.88709 D4 1.22208 0.00024 0.03225 -0.03151 0.00070 1.22278 D5 -0.80389 -0.00051 0.03600 -0.04898 -0.01297 -0.81686 D6 -2.89679 -0.00051 0.02817 -0.05513 -0.02679 -2.92357 D7 -0.90686 0.00034 0.03015 -0.03102 -0.00081 -0.90766 D8 -2.93283 -0.00041 0.03389 -0.04848 -0.01447 -2.94730 D9 1.25746 -0.00041 0.02607 -0.05463 -0.02829 1.22918 D10 -0.08515 -0.00004 -0.00013 0.06673 0.06640 -0.01876 D11 3.09545 -0.00035 0.01927 0.03621 0.05533 -3.13240 D12 1.93723 0.00095 0.01824 0.08265 0.10112 2.03835 D13 -1.16535 0.00064 0.03765 0.05214 0.09006 -1.07529 D14 -2.21613 0.00061 0.01611 0.07996 0.09597 -2.12015 D15 0.96448 0.00030 0.03552 0.04944 0.08491 1.04939 D16 1.69173 -0.00061 -0.09236 -0.13849 -0.23101 1.46072 D17 -1.44169 -0.00053 -0.05979 -0.13893 -0.19876 -1.64044 D18 -2.43245 -0.00147 -0.09924 -0.16142 -0.26068 -2.69313 D19 0.71732 -0.00139 -0.06667 -0.16187 -0.22842 0.48890 D20 -0.38872 -0.00083 -0.09639 -0.14857 -0.24497 -0.63369 D21 2.76105 -0.00075 -0.06381 -0.14902 -0.21271 2.54834 D22 3.10304 0.00061 -0.01759 0.03646 0.01891 3.12195 D23 -0.02732 0.00017 0.00705 0.01317 0.02025 -0.00707 D24 0.00164 0.00026 0.00223 0.00488 0.00708 0.00872 D25 -3.12872 -0.00017 0.02687 -0.01841 0.00842 -3.12030 D26 3.12266 -0.00001 -0.04150 0.00570 -0.03570 3.08695 D27 -0.00975 -0.00031 -0.03346 -0.00917 -0.04254 -0.05229 D28 -0.01049 0.00008 -0.00768 0.00527 -0.00252 -0.01301 D29 3.14029 -0.00023 0.00036 -0.00961 -0.00935 3.13094 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.376255 0.001800 NO RMS Displacement 0.109586 0.001200 NO Predicted change in Energy=-1.364867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967950 -1.131759 -0.077456 2 1 0 0.771416 -1.580469 -1.040815 3 1 0 1.551757 -1.842263 0.500783 4 6 0 -0.395514 -0.892397 0.633544 5 1 0 -0.235821 -0.336249 1.548479 6 1 0 -0.811550 -1.853871 0.909237 7 6 0 1.761320 0.155034 -0.264036 8 1 0 2.027653 0.431318 -1.267403 9 6 0 2.156801 0.917448 0.734636 10 1 0 2.730263 1.809999 0.572793 11 1 0 1.935064 0.678283 1.761689 12 6 0 -1.368367 -0.155718 -0.269783 13 1 0 -1.919174 -0.766910 -0.963302 14 6 0 -1.543207 1.148687 -0.288611 15 1 0 -2.213640 1.611958 -0.988471 16 1 0 -1.027086 1.801348 0.386494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080753 0.000000 3 H 1.086281 1.747568 0.000000 4 C 1.556230 2.153752 2.170653 0.000000 5 H 2.173838 3.044184 2.561481 1.082547 0.000000 6 H 2.159081 2.526507 2.398373 1.083294 1.744497 7 C 1.523182 2.143657 2.148967 2.560213 2.741376 8 H 2.232074 2.382595 2.919269 3.352247 3.693463 9 C 2.504418 3.363199 2.834919 3.130505 2.821123 10 H 3.490346 4.235102 3.838369 4.132446 3.788932 11 H 2.755724 3.782864 2.844285 3.028421 2.405717 12 C 2.539296 2.683855 3.459094 1.518268 2.149727 13 H 3.041928 2.811968 3.917562 2.210703 3.054209 14 C 3.398667 3.656718 4.375812 2.516663 2.699851 15 H 4.298890 4.370914 5.322381 3.494039 3.760771 16 H 3.577505 4.087604 4.465355 2.777801 2.558443 6 7 8 9 10 6 H 0.000000 7 C 3.468707 0.000000 8 H 4.245106 1.074249 0.000000 9 C 4.064701 1.317204 2.064258 0.000000 10 H 5.107012 2.092378 2.404318 1.073173 0.000000 11 H 3.831757 2.099414 3.040553 1.077592 1.823896 12 C 2.140994 3.145081 3.587869 3.819338 4.623067 13 H 2.432019 3.858107 4.135900 4.725847 5.533292 14 C 3.314440 3.450775 3.771431 3.845850 4.409297 15 H 4.192746 4.295083 4.411380 4.748915 5.188347 16 H 3.698694 3.302839 3.734138 3.322592 3.761975 11 12 13 14 15 11 H 0.000000 12 C 3.966747 0.000000 13 H 4.936528 1.076064 0.000000 14 C 4.064895 1.316206 2.065447 0.000000 15 H 5.064274 2.087027 2.397156 1.074200 0.000000 16 H 3.453515 2.092195 3.035411 1.071500 1.826008 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 -0.663273 1.130322 -0.305332 2 1 0 -0.321676 1.551791 -1.240052 3 1 0 -1.325375 1.856410 0.157728 4 6 0 0.576070 0.912243 0.610266 5 1 0 0.277844 0.382040 1.505729 6 1 0 0.948946 1.881457 0.918668 7 6 0 -1.423751 -0.161867 -0.573666 8 1 0 -1.536159 -0.466606 -1.597634 9 6 0 -1.968438 -0.896077 0.374637 10 1 0 -2.513913 -1.793306 0.152968 11 1 0 -1.903825 -0.627810 1.416300 12 6 0 1.671834 0.151118 -0.114392 13 1 0 2.323359 0.742914 -0.733429 14 6 0 1.842969 -1.153157 -0.069944 15 1 0 2.609961 -1.635478 -0.647001 16 1 0 1.228372 -1.786898 0.537310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4089617 2.4594136 1.9824100 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 221.3002272045 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) = -231.687131760 A.U. after 12 cycles Convg = 0.8079D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971860 0.003125525 0.000043347 2 1 0.000864017 -0.001684328 -0.001814013 3 1 -0.000046955 0.001055476 -0.000180913 4 6 -0.002236199 0.002441647 -0.001168302 5 1 0.000555747 0.000574420 -0.000578732 6 1 -0.001302410 -0.001157328 -0.000011920 7 6 0.001284330 -0.001646765 0.004138895 8 1 -0.001929723 -0.000530296 -0.000828123 9 6 0.001293707 -0.000706953 0.001042290 10 1 -0.000226157 0.000304724 -0.000203023 11 1 0.000326288 0.000569849 -0.001909232 12 6 0.003052802 -0.001149927 0.000696864 13 1 0.001273830 -0.001125621 -0.000794342 14 6 -0.001906201 -0.001266163 0.000273513 15 1 -0.000288803 0.000334018 0.000958499 16 1 0.001257587 0.000861723 0.000335191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138895 RMS 0.001408551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004184424 RMS 0.001148048 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 2 3 Trust test= 1.10D+00 RLast= 6.12D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00154 0.00269 0.00642 0.01691 0.01832 Eigenvalues --- 0.03187 0.03197 0.03258 0.03545 0.04080 Eigenvalues --- 0.04284 0.05473 0.05550 0.09140 0.09444 Eigenvalues --- 0.12686 0.12814 0.15944 0.15997 0.16000 Eigenvalues --- 0.16000 0.16019 0.16652 0.21959 0.21984 Eigenvalues --- 0.23341 0.24950 0.28105 0.30971 0.33650 Eigenvalues --- 0.35062 0.35090 0.35502 0.36029 0.36331 Eigenvalues --- 0.36405 0.36771 0.36803 0.36877 0.42331 Eigenvalues --- 0.62855 0.630071000.000001000.000001000.00000 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=-1.31536171D-03. Quartic linear search produced a step of 0.38043. Iteration 1 RMS(Cart)= 0.13024386 RMS(Int)= 0.01090176 Iteration 2 RMS(Cart)= 0.01705175 RMS(Int)= 0.00017358 Iteration 3 RMS(Cart)= 0.00023816 RMS(Int)= 0.00006263 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04233 0.00216 -0.00262 0.00301 0.00039 2.04272 R2 2.05277 -0.00081 -0.00111 -0.00231 -0.00342 2.04936 R3 2.94085 -0.00056 0.00568 0.00354 0.00922 2.95007 R4 2.87840 -0.00158 0.00382 -0.00056 0.00326 2.88166 R5 2.04572 -0.00011 -0.00075 -0.00088 -0.00163 2.04409 R6 2.04713 0.00152 -0.00149 0.00233 0.00083 2.04796 R7 2.86911 -0.00418 0.00015 -0.00863 -0.00848 2.86063 R8 2.03004 0.00016 -0.00137 -0.00063 -0.00200 2.02804 R9 2.48915 -0.00030 0.00072 -0.00014 0.00059 2.48974 R10 2.02800 0.00016 -0.00017 0.00025 0.00007 2.02808 R11 2.03635 -0.00201 0.00240 -0.00230 0.00010 2.03646 R12 2.03347 0.00050 -0.00011 0.00090 0.00079 2.03425 R13 2.48727 0.00003 -0.00009 0.00005 -0.00004 2.48723 R14 2.02994 -0.00030 0.00030 -0.00032 -0.00002 2.02992 R15 2.02484 0.00134 -0.00092 0.00168 0.00076 2.02560 A1 1.87619 0.00008 0.00589 -0.00244 0.00337 1.87956 A2 1.88786 -0.00046 -0.00208 -0.00133 -0.00349 1.88437 A3 1.91376 -0.00087 0.00336 0.00246 0.00554 1.91930 A4 1.90527 -0.00025 0.00289 0.00299 0.00597 1.91123 A5 1.91541 -0.00149 0.00738 -0.00436 0.00299 1.91841 A6 1.96316 0.00288 -0.01624 0.00251 -0.01379 1.94937 A7 1.91337 0.00016 -0.00210 0.00172 -0.00053 1.91284 A8 1.89256 -0.00005 0.00657 -0.00232 0.00431 1.89686 A9 1.94357 -0.00003 -0.01126 -0.00469 -0.01602 1.92754 A10 1.87290 0.00037 0.00221 0.00599 0.00817 1.88107 A11 1.92634 0.00003 -0.00084 0.00314 0.00209 1.92843 A12 1.91344 -0.00047 0.00629 -0.00355 0.00280 1.91624 A13 2.04972 -0.00348 0.01286 -0.00551 0.00735 2.05706 A14 2.15615 0.00370 -0.01396 0.00376 -0.01021 2.14594 A15 2.07699 -0.00022 0.00122 0.00171 0.00292 2.07991 A16 2.12644 -0.00025 0.00345 0.00112 0.00457 2.13101 A17 2.13220 0.00019 -0.00201 -0.00062 -0.00263 2.12957 A18 2.02448 0.00006 -0.00145 -0.00053 -0.00198 2.02251 A19 2.02178 -0.00083 0.00190 -0.00404 -0.00220 2.01958 A20 2.18277 -0.00079 -0.00196 -0.00125 -0.00326 2.17951 A21 2.07794 0.00164 -0.00019 0.00554 0.00529 2.08323 A22 2.11721 0.00083 -0.00173 0.00359 0.00185 2.11907 A23 2.13016 -0.00045 0.00037 -0.00235 -0.00199 2.12818 A24 2.03580 -0.00038 0.00137 -0.00124 0.00013 2.03593 D1 -3.02392 -0.00014 0.00767 0.01951 0.02707 -2.99685 D2 1.21962 -0.00065 0.00247 0.01271 0.01509 1.23471 D3 -0.88709 -0.00002 -0.00278 0.02153 0.01874 -0.86835 D4 1.22278 0.00015 0.00026 0.02153 0.02176 1.24454 D5 -0.81686 -0.00036 -0.00493 0.01472 0.00978 -0.80708 D6 -2.92357 0.00027 -0.01019 0.02355 0.01343 -2.91014 D7 -0.90766 0.00029 -0.00031 0.02329 0.02300 -0.88466 D8 -2.94730 -0.00022 -0.00551 0.01648 0.01102 -2.93628 D9 1.22918 0.00041 -0.01076 0.02531 0.01467 1.24385 D10 -0.01876 0.00154 0.02526 0.12290 0.14811 0.12936 D11 -3.13240 0.00131 0.02105 0.12443 0.14541 -2.98699 D12 2.03835 0.00024 0.03847 0.11881 0.15736 2.19572 D13 -1.07529 0.00001 0.03426 0.12034 0.15466 -0.92063 D14 -2.12015 0.00083 0.03651 0.12124 0.15775 -1.96241 D15 1.04939 0.00060 0.03230 0.12277 0.15504 1.20443 D16 1.46072 -0.00070 -0.08789 -0.13767 -0.22559 1.23512 D17 -1.64044 -0.00119 -0.07561 -0.14525 -0.22091 -1.86135 D18 -2.69313 -0.00050 -0.09917 -0.13649 -0.23565 -2.92877 D19 0.48890 -0.00099 -0.08690 -0.14408 -0.23096 0.25794 D20 -0.63369 -0.00031 -0.09319 -0.12944 -0.22262 -0.85631 D21 2.54834 -0.00080 -0.08092 -0.13703 -0.21793 2.33041 D22 3.12195 0.00041 0.00719 0.00413 0.01131 3.13325 D23 -0.00707 -0.00002 0.00770 0.00688 0.01456 0.00749 D24 0.00872 0.00022 0.00269 0.00579 0.00850 0.01722 D25 -3.12030 -0.00021 0.00320 0.00854 0.01176 -3.10854 D26 3.08695 0.00093 -0.01358 0.01100 -0.00258 3.08437 D27 -0.05229 0.00091 -0.01618 0.01613 -0.00005 -0.05233 D28 -0.01301 0.00048 -0.00096 0.00339 0.00243 -0.01058 D29 3.13094 0.00046 -0.00356 0.00853 0.00497 3.13590 Item Value Threshold Converged? Maximum Force 0.004184 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.581984 0.001800 NO RMS Displacement 0.141456 0.001200 NO Predicted change in Energy=-1.134070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964750 -1.123690 -0.043450 2 1 0 0.772556 -1.605042 -0.992048 3 1 0 1.532995 -1.815851 0.568179 4 6 0 -0.410127 -0.834404 0.637054 5 1 0 -0.258058 -0.224327 1.517240 6 1 0 -0.843748 -1.774650 0.957042 7 6 0 1.765929 0.155355 -0.261405 8 1 0 1.926915 0.480339 -1.271458 9 6 0 2.285433 0.853002 0.728164 10 1 0 2.853522 1.747584 0.558507 11 1 0 2.177912 0.552143 1.757360 12 6 0 -1.344593 -0.142526 -0.332281 13 1 0 -1.716805 -0.751936 -1.137817 14 6 0 -1.677791 1.129644 -0.278368 15 1 0 -2.305964 1.576081 -1.026684 16 1 0 -1.335059 1.772715 0.507742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080960 0.000000 3 H 1.084472 1.748432 0.000000 4 C 1.561108 2.155596 2.178005 0.000000 5 H 2.177124 3.043857 2.577118 1.081687 0.000000 6 H 2.166887 2.537746 2.408697 1.083735 1.749387 7 C 1.524910 2.149332 2.151307 2.553834 2.721077 8 H 2.237561 2.399881 2.968489 3.291312 3.612133 9 C 2.499381 3.360046 2.777505 3.181460 2.872739 10 H 3.489130 4.239663 3.800257 4.162239 3.806513 11 H 2.742826 3.766658 2.727172 3.142537 2.567979 12 C 2.525702 2.656419 3.448385 1.513781 2.146620 13 H 2.920030 2.635518 3.821458 2.205534 3.075003 14 C 3.480765 3.740594 4.438663 2.510469 2.659528 15 H 4.353514 4.426966 5.365296 3.488934 3.729201 16 H 3.739264 4.254486 4.594256 2.769348 2.483383 6 7 8 9 10 6 H 0.000000 7 C 3.466979 0.000000 8 H 4.210435 1.073191 0.000000 9 C 4.092520 1.317514 2.065406 0.000000 10 H 5.121989 2.095306 2.411075 1.073213 0.000000 11 H 3.896781 2.098233 3.040048 1.077646 1.822849 12 C 2.139399 3.125556 3.460170 3.910589 4.689369 13 H 2.489299 3.704148 3.848774 4.698471 5.478413 14 C 3.264474 3.578929 3.794962 4.098388 4.649194 15 H 4.159404 4.380003 4.379250 4.968226 5.400235 16 H 3.609301 3.581000 3.933988 3.741981 4.188964 11 12 13 14 15 11 H 0.000000 12 C 4.154179 0.000000 13 H 5.025086 1.076481 0.000000 14 C 4.398197 1.316185 2.068941 0.000000 15 H 5.376289 2.088071 2.403980 1.074190 0.000000 16 H 3.923302 2.091381 3.037673 1.071903 1.826413 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 -0.692166 1.104633 -0.275982 2 1 0 -0.362313 1.566006 -1.196203 3 1 0 -1.365813 1.797041 0.216817 4 6 0 0.563054 0.870257 0.622100 5 1 0 0.286567 0.279538 1.485032 6 1 0 0.919112 1.829851 0.978306 7 6 0 -1.419666 -0.200724 -0.579522 8 1 0 -1.410601 -0.556210 -1.592086 9 6 0 -2.074261 -0.885958 0.335794 10 1 0 -2.587977 -1.799600 0.105278 11 1 0 -2.138602 -0.555515 1.359507 12 6 0 1.655066 0.178612 -0.165726 13 1 0 2.136976 0.776528 -0.920095 14 6 0 2.003802 -1.082308 -0.021478 15 1 0 2.752849 -1.531129 -0.647073 16 1 0 1.554832 -1.713577 0.719401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6644885 2.3015332 1.9106557 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 220.2097806855 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) = -231.688367346 A.U. after 13 cycles Convg = 0.2705D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003120480 0.005502570 0.000921912 2 1 0.001420579 -0.001873056 -0.001753229 3 1 0.000136710 0.000739091 0.000524655 4 6 0.000087114 0.000372293 -0.004064786 5 1 0.000486577 0.000627697 -0.000059973 6 1 -0.001102120 -0.001514617 -0.000107121 7 6 0.001999798 -0.003282897 0.005315309 8 1 -0.002862613 -0.000081847 -0.001296408 9 6 0.001337288 -0.001011959 0.000535237 10 1 -0.000335775 0.000257804 -0.000516704 11 1 -0.000360077 0.000563748 -0.001632922 12 6 0.002260006 0.000827924 0.001771989 13 1 0.000828798 -0.000890111 -0.000166856 14 6 -0.001339584 -0.001557156 -0.001207751 15 1 -0.000581317 0.000226533 0.001168196 16 1 0.001145095 0.001093982 0.000568453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502570 RMS 0.001776011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003861765 RMS 0.001200759 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 3 4 Trust test= 1.09D+00 RLast= 6.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00111 0.00309 0.00724 0.01701 0.01865 Eigenvalues --- 0.03190 0.03197 0.03226 0.03511 0.04154 Eigenvalues --- 0.04531 0.05473 0.05543 0.08986 0.09247 Eigenvalues --- 0.12580 0.12827 0.15956 0.15997 0.16000 Eigenvalues --- 0.16005 0.16045 0.16381 0.21967 0.22226 Eigenvalues --- 0.22660 0.24201 0.28614 0.31675 0.32942 Eigenvalues --- 0.35062 0.35163 0.35496 0.35538 0.36383 Eigenvalues --- 0.36398 0.36767 0.36779 0.36854 0.37902 Eigenvalues --- 0.62855 0.630761000.000001000.000001000.00000 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=-1.46057297D-03. Quartic linear search produced a step of 0.89136. Iteration 1 RMS(Cart)= 0.13773811 RMS(Int)= 0.02738071 Iteration 2 RMS(Cart)= 0.04820333 RMS(Int)= 0.00099092 Iteration 3 RMS(Cart)= 0.00134619 RMS(Int)= 0.00006153 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00006152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04272 0.00212 0.00035 0.00409 0.00444 2.04716 R2 2.04936 -0.00010 -0.00305 0.00061 -0.00243 2.04692 R3 2.95007 -0.00264 0.00822 -0.00864 -0.00042 2.94965 R4 2.88166 -0.00344 0.00291 -0.01107 -0.00816 2.87350 R5 2.04409 0.00037 -0.00145 0.00127 -0.00018 2.04391 R6 2.04796 0.00172 0.00074 0.00408 0.00482 2.05278 R7 2.86063 -0.00293 -0.00756 -0.00426 -0.01182 2.84881 R8 2.02804 0.00077 -0.00178 0.00219 0.00041 2.02844 R9 2.48974 -0.00106 0.00052 -0.00225 -0.00173 2.48801 R10 2.02808 0.00012 0.00007 0.00015 0.00021 2.02829 R11 2.03646 -0.00168 0.00009 -0.00194 -0.00185 2.03460 R12 2.03425 0.00034 0.00070 0.00044 0.00114 2.03540 R13 2.48723 -0.00001 -0.00003 -0.00003 -0.00007 2.48716 R14 2.02992 -0.00038 -0.00002 -0.00081 -0.00083 2.02909 R15 2.02560 0.00144 0.00068 0.00271 0.00338 2.02899 A1 1.87956 -0.00007 0.00301 -0.00276 0.00022 1.87978 A2 1.88437 0.00036 -0.00311 0.00742 0.00430 1.88867 A3 1.91930 -0.00100 0.00494 -0.00171 0.00318 1.92248 A4 1.91123 -0.00034 0.00532 -0.00002 0.00530 1.91653 A5 1.91841 -0.00082 0.00267 -0.00099 0.00169 1.92010 A6 1.94937 0.00182 -0.01229 -0.00186 -0.01415 1.93521 A7 1.91284 -0.00076 -0.00047 -0.01159 -0.01216 1.90067 A8 1.89686 -0.00045 0.00384 0.00026 0.00410 1.90096 A9 1.92754 0.00202 -0.01428 0.01280 -0.00157 1.92597 A10 1.88107 0.00064 0.00728 0.00381 0.01111 1.89218 A11 1.92843 -0.00082 0.00186 -0.00921 -0.00749 1.92094 A12 1.91624 -0.00067 0.00249 0.00381 0.00630 1.92254 A13 2.05706 -0.00386 0.00655 -0.01302 -0.00668 2.05038 A14 2.14594 0.00371 -0.00910 0.00793 -0.00140 2.14455 A15 2.07991 0.00016 0.00261 0.00588 0.00827 2.08818 A16 2.13101 -0.00057 0.00407 -0.00247 0.00159 2.13260 A17 2.12957 0.00007 -0.00234 -0.00141 -0.00377 2.12580 A18 2.02251 0.00050 -0.00176 0.00404 0.00226 2.02477 A19 2.01958 -0.00099 -0.00196 -0.00593 -0.00791 2.01167 A20 2.17951 -0.00010 -0.00291 0.00381 0.00088 2.18039 A21 2.08323 0.00112 0.00472 0.00266 0.00736 2.09059 A22 2.11907 0.00095 0.00165 0.00581 0.00745 2.12652 A23 2.12818 -0.00044 -0.00177 -0.00277 -0.00454 2.12364 A24 2.03593 -0.00051 0.00011 -0.00304 -0.00293 2.03300 D1 -2.99685 -0.00021 0.02413 -0.06861 -0.04453 -3.04139 D2 1.23471 -0.00030 0.01345 -0.06677 -0.05332 1.18139 D3 -0.86835 -0.00042 0.01670 -0.07945 -0.06273 -0.93108 D4 1.24454 -0.00015 0.01940 -0.06950 -0.05015 1.19439 D5 -0.80708 -0.00023 0.00872 -0.06765 -0.05894 -0.86603 D6 -2.91014 -0.00036 0.01197 -0.08033 -0.06835 -2.97849 D7 -0.88466 -0.00009 0.02050 -0.06699 -0.04650 -0.93116 D8 -2.93628 -0.00017 0.00982 -0.06515 -0.05529 -2.99157 D9 1.24385 -0.00030 0.01308 -0.07783 -0.06470 1.17915 D10 0.12936 0.00186 0.13202 0.15991 0.29185 0.42120 D11 -2.98699 0.00118 0.12961 0.12306 0.25272 -2.73427 D12 2.19572 0.00067 0.14027 0.15489 0.29509 2.49081 D13 -0.92063 0.00000 0.13786 0.11804 0.25596 -0.66467 D14 -1.96241 0.00090 0.14061 0.15293 0.29349 -1.66892 D15 1.20443 0.00022 0.13820 0.11608 0.25436 1.45879 D16 1.23512 0.00022 -0.20108 -0.02263 -0.22374 1.01138 D17 -1.86135 -0.00033 -0.19691 -0.03671 -0.23361 -2.09496 D18 -2.92877 0.00006 -0.21005 -0.03482 -0.24486 3.10955 D19 0.25794 -0.00048 -0.20587 -0.04890 -0.25474 0.00320 D20 -0.85631 -0.00007 -0.19843 -0.03342 -0.23187 -1.08817 D21 2.33041 -0.00061 -0.19425 -0.04750 -0.24174 2.08867 D22 3.13325 0.00065 0.01008 0.02450 0.03467 -3.11526 D23 0.00749 -0.00011 0.01298 0.01223 0.02531 0.03280 D24 0.01722 0.00002 0.00758 -0.01255 -0.00506 0.01216 D25 -3.10854 -0.00074 0.01048 -0.02482 -0.01443 -3.12297 D26 3.08437 0.00116 -0.00230 0.02617 0.02389 3.10826 D27 -0.05233 0.00100 -0.00004 0.02599 0.02597 -0.02637 D28 -0.01058 0.00065 0.00217 0.01182 0.01397 0.00340 D29 3.13590 0.00049 0.00443 0.01164 0.01605 -3.13123 Item Value Threshold Converged? Maximum Force 0.003862 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.640326 0.001800 NO RMS Displacement 0.177794 0.001200 NO Predicted change in Energy=-1.305697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964402 -1.116282 0.030107 2 1 0 0.822350 -1.668449 -0.891028 3 1 0 1.513015 -1.752255 0.714104 4 6 0 -0.441312 -0.788851 0.624353 5 1 0 -0.316285 -0.151406 1.489150 6 1 0 -0.912239 -1.713739 0.945020 7 6 0 1.749325 0.158002 -0.238763 8 1 0 1.715297 0.560104 -1.233427 9 6 0 2.442262 0.780290 0.691845 10 1 0 2.973175 1.692246 0.495640 11 1 0 2.513985 0.398898 1.696138 12 6 0 -1.298672 -0.099670 -0.406469 13 1 0 -1.452140 -0.650473 -1.319255 14 6 0 -1.815724 1.103403 -0.274099 15 1 0 -2.395670 1.559687 -1.054104 16 1 0 -1.673905 1.682935 0.618564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083308 0.000000 3 H 1.083185 1.749426 0.000000 4 C 1.560887 2.160304 2.180733 0.000000 5 H 2.167937 3.043543 2.551421 1.081592 0.000000 6 H 2.171589 2.526247 2.436526 1.086286 1.758444 7 C 1.520591 2.149571 2.147762 2.537792 2.710748 8 H 2.229492 2.425086 3.029984 3.149919 3.470734 9 C 2.493783 3.335554 2.697736 3.283558 3.018829 10 H 3.484210 4.224117 3.747583 4.222692 3.899571 11 H 2.733613 3.718733 2.567838 3.360543 2.890692 12 C 2.519048 2.682275 3.448522 1.507525 2.135681 13 H 2.806675 2.528430 3.760401 2.195116 3.070239 14 C 3.570524 3.875977 4.495757 2.505365 2.632852 15 H 4.430170 4.561043 5.419718 3.486025 3.704028 16 H 3.891345 4.443190 4.686803 2.762073 2.442511 6 7 8 9 10 6 H 0.000000 7 C 3.462467 0.000000 8 H 4.101212 1.073407 0.000000 9 C 4.187715 1.316600 2.069695 0.000000 10 H 5.186436 2.095485 2.419437 1.073326 0.000000 11 H 4.094682 2.094416 3.040764 1.076665 1.823404 12 C 2.140344 3.063463 3.194240 3.996900 4.719474 13 H 2.559095 3.474258 3.391978 4.610636 5.325935 14 C 3.199817 3.688442 3.699134 4.378115 4.885978 15 H 4.112467 4.450897 4.234545 5.202056 5.589613 16 H 3.496299 3.844338 4.022103 4.214614 4.648715 11 12 13 14 15 11 H 0.000000 12 C 4.382451 0.000000 13 H 5.091553 1.077086 0.000000 14 C 4.808798 1.316149 2.073795 0.000000 15 H 5.745953 2.091961 2.417718 1.073751 0.000000 16 H 4.510913 2.090257 3.041236 1.073693 1.825912 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 -0.728299 1.072865 -0.244407 2 1 0 -0.463106 1.576645 -1.166054 3 1 0 -1.411205 1.715640 0.297599 4 6 0 0.574587 0.862853 0.589111 5 1 0 0.339446 0.271723 1.463821 6 1 0 0.942262 1.830748 0.917763 7 6 0 -1.397367 -0.258251 -0.548830 8 1 0 -1.181490 -0.716059 -1.495409 9 6 0 -2.203589 -0.863101 0.298283 10 1 0 -2.651420 -1.814177 0.081650 11 1 0 -2.457210 -0.427534 1.249684 12 6 0 1.621174 0.164259 -0.241100 13 1 0 1.896308 0.667833 -1.152598 14 6 0 2.165664 -0.997031 0.054175 15 1 0 2.886729 -1.464627 -0.589533 16 1 0 1.906668 -1.529759 0.949685 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0293941 2.1547787 1.8309539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3792388641 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) = -231.689989073 A.U. after 13 cycles Convg = 0.3383D-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 -0.002840691 0.004532304 -0.000244530 2 1 0.001325811 -0.001263096 -0.000663796 3 1 -0.000146241 0.000475863 0.001255428 4 6 0.003844988 -0.000701385 -0.003111085 5 1 -0.000237987 -0.000329194 0.001279359 6 1 -0.000491547 -0.000211974 -0.000661114 7 6 0.001266184 -0.003418816 0.003734166 8 1 -0.002385292 0.000280997 -0.000455880 9 6 0.001651936 -0.000263711 0.000209597 10 1 -0.000142950 0.000031043 -0.000457515 11 1 -0.000289818 0.000338611 -0.000813192 12 6 -0.000412312 0.001144109 -0.000138402 13 1 -0.000952205 -0.000306935 0.000166064 14 6 0.000066904 -0.000555130 -0.000689687 15 1 -0.000433704 -0.000273812 0.000479851 16 1 0.000176923 0.000521126 0.000110736 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532304 RMS 0.001465132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003686616 RMS 0.001057978 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 4 5 Trust test= 1.24D+00 RLast= 9.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00310 0.00818 0.01728 0.01824 Eigenvalues --- 0.03168 0.03194 0.03212 0.03409 0.04220 Eigenvalues --- 0.04708 0.05452 0.05717 0.08979 0.09051 Eigenvalues --- 0.12584 0.12731 0.15576 0.15990 0.16000 Eigenvalues --- 0.16007 0.16046 0.16306 0.20393 0.22028 Eigenvalues --- 0.22247 0.24262 0.28370 0.31021 0.33709 Eigenvalues --- 0.35011 0.35129 0.35454 0.35914 0.36337 Eigenvalues --- 0.36398 0.36773 0.36816 0.36910 0.38241 Eigenvalues --- 0.62858 0.631121000.000001000.000001000.00000 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=-1.57689958D-03. Quartic linear search produced a step of 0.77885. Iteration 1 RMS(Cart)= 0.13388435 RMS(Int)= 0.04978180 Iteration 2 RMS(Cart)= 0.08640158 RMS(Int)= 0.00433400 Iteration 3 RMS(Cart)= 0.00574149 RMS(Int)= 0.00015430 Iteration 4 RMS(Cart)= 0.00001518 RMS(Int)= 0.00015363 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04716 0.00103 0.00346 0.00412 0.00758 2.05473 R2 2.04692 0.00044 -0.00189 0.00093 -0.00096 2.04596 R3 2.94965 -0.00253 -0.00033 -0.01001 -0.01034 2.93931 R4 2.87350 -0.00288 -0.00636 -0.01168 -0.01803 2.85547 R5 2.04391 0.00080 -0.00014 0.00274 0.00260 2.04651 R6 2.05278 0.00020 0.00375 0.00077 0.00452 2.05731 R7 2.84881 0.00117 -0.00921 0.00359 -0.00562 2.84319 R8 2.02844 0.00060 0.00032 0.00176 0.00207 2.03052 R9 2.48801 -0.00006 -0.00134 0.00015 -0.00119 2.48682 R10 2.02829 0.00004 0.00017 0.00017 0.00034 2.02863 R11 2.03460 -0.00090 -0.00144 -0.00340 -0.00484 2.02976 R12 2.03540 0.00015 0.00089 0.00076 0.00165 2.03705 R13 2.48716 -0.00022 -0.00005 -0.00049 -0.00055 2.48662 R14 2.02909 -0.00023 -0.00065 -0.00085 -0.00149 2.02760 R15 2.02899 0.00040 0.00264 0.00156 0.00420 2.03319 A1 1.87978 0.00020 0.00017 -0.00302 -0.00286 1.87692 A2 1.88867 0.00003 0.00335 0.00582 0.00914 1.89781 A3 1.92248 -0.00085 0.00248 -0.00108 0.00137 1.92385 A4 1.91653 -0.00083 0.00413 -0.00715 -0.00304 1.91349 A5 1.92010 -0.00070 0.00131 -0.00739 -0.00608 1.91402 A6 1.93521 0.00210 -0.01102 0.01254 0.00150 1.93671 A7 1.90067 -0.00100 -0.00947 0.00088 -0.00868 1.89199 A8 1.90096 -0.00076 0.00319 -0.00587 -0.00263 1.89834 A9 1.92597 0.00369 -0.00122 0.02240 0.02114 1.94712 A10 1.89218 0.00035 0.00865 -0.00602 0.00262 1.89480 A11 1.92094 -0.00064 -0.00583 0.00607 0.00017 1.92112 A12 1.92254 -0.00169 0.00491 -0.01787 -0.01296 1.90958 A13 2.05038 -0.00299 -0.00521 -0.02025 -0.02585 2.02453 A14 2.14455 0.00325 -0.00109 0.01848 0.01699 2.16154 A15 2.08818 -0.00027 0.00644 0.00166 0.00768 2.09585 A16 2.13260 -0.00057 0.00124 -0.00387 -0.00266 2.12994 A17 2.12580 0.00017 -0.00293 0.00112 -0.00185 2.12395 A18 2.02477 0.00040 0.00176 0.00277 0.00451 2.02928 A19 2.01167 0.00008 -0.00616 0.00148 -0.00508 2.00659 A20 2.18039 0.00036 0.00069 0.00170 0.00199 2.18238 A21 2.09059 -0.00042 0.00573 -0.00183 0.00350 2.09409 A22 2.12652 -0.00002 0.00581 -0.00015 0.00564 2.13217 A23 2.12364 0.00026 -0.00354 0.00207 -0.00148 2.12216 A24 2.03300 -0.00024 -0.00228 -0.00186 -0.00415 2.02885 D1 -3.04139 -0.00076 -0.03468 -0.01948 -0.05417 -3.09556 D2 1.18139 -0.00018 -0.04153 -0.00939 -0.05092 1.13047 D3 -0.93108 0.00011 -0.04886 0.00248 -0.04638 -0.97746 D4 1.19439 -0.00055 -0.03906 -0.01523 -0.05430 1.14009 D5 -0.86603 0.00003 -0.04591 -0.00514 -0.05105 -0.91707 D6 -2.97849 0.00031 -0.05323 0.00673 -0.04651 -3.02500 D7 -0.93116 -0.00050 -0.03622 -0.00940 -0.04561 -0.97677 D8 -2.99157 0.00008 -0.04307 0.00068 -0.04236 -3.03393 D9 1.17915 0.00036 -0.05039 0.01256 -0.03782 1.14133 D10 0.42120 0.00155 0.22730 0.16330 0.39040 0.81161 D11 -2.73427 0.00133 0.19683 0.15322 0.35025 -2.38402 D12 2.49081 0.00084 0.22983 0.15437 0.38400 2.87481 D13 -0.66467 0.00063 0.19936 0.14429 0.34385 -0.32082 D14 -1.66892 0.00072 0.22858 0.14871 0.37710 -1.29182 D15 1.45879 0.00050 0.19811 0.13863 0.33694 1.79573 D16 1.01138 0.00053 -0.17426 0.05416 -0.12022 0.89116 D17 -2.09496 -0.00012 -0.18195 0.00952 -0.17243 -2.26739 D18 3.10955 0.00123 -0.19071 0.07345 -0.11729 2.99226 D19 0.00320 0.00058 -0.19840 0.02881 -0.16950 -0.16629 D20 -1.08817 0.00020 -0.18059 0.05861 -0.12201 -1.21018 D21 2.08867 -0.00045 -0.18828 0.01397 -0.17422 1.91445 D22 -3.11526 0.00013 0.02701 0.00669 0.03397 -3.08128 D23 0.03280 -0.00006 0.01971 0.00183 0.02182 0.05462 D24 0.01216 -0.00010 -0.00394 -0.00376 -0.00799 0.00418 D25 -3.12297 -0.00029 -0.01124 -0.00862 -0.02014 3.14007 D26 3.10826 0.00091 0.01861 0.04425 0.06294 -3.11198 D27 -0.02637 0.00061 0.02022 0.03253 0.05284 0.02647 D28 0.00340 0.00022 0.01088 -0.00234 0.00846 0.01186 D29 -3.13123 -0.00007 0.01250 -0.01405 -0.00164 -3.13287 Item Value Threshold Converged? Maximum Force 0.003687 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.812100 0.001800 NO RMS Displacement 0.202845 0.001200 NO Predicted change in Energy=-1.633066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960025 -1.068785 0.116138 2 1 0 0.892552 -1.675063 -0.783937 3 1 0 1.471042 -1.656755 0.868029 4 6 0 -0.479110 -0.734925 0.602709 5 1 0 -0.405868 -0.092667 1.471594 6 1 0 -0.973052 -1.659727 0.895941 7 6 0 1.743266 0.193243 -0.161501 8 1 0 1.477722 0.725044 -1.056618 9 6 0 2.659413 0.680328 0.647942 10 1 0 3.160259 1.608605 0.448277 11 1 0 2.943730 0.171186 1.549958 12 6 0 -1.283521 -0.057904 -0.473507 13 1 0 -1.286064 -0.563263 -1.425665 14 6 0 -1.967611 1.055358 -0.318077 15 1 0 -2.548050 1.484639 -1.111836 16 1 0 -1.976867 1.585124 0.618329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087317 0.000000 3 H 1.082676 1.750422 0.000000 4 C 1.555418 2.165202 2.173306 0.000000 5 H 2.157715 3.045864 2.516636 1.082969 0.000000 6 H 2.166586 2.510518 2.444256 1.088679 1.763165 7 C 1.511047 2.145159 2.134603 2.526751 2.714318 8 H 2.204810 2.485415 3.062233 2.951960 3.257057 9 C 2.496022 3.274132 2.631087 3.443155 3.266783 10 H 3.481345 4.176520 3.700300 4.331396 4.081516 11 H 2.743802 3.614281 2.444423 3.665263 3.360888 12 C 2.530428 2.728894 3.455961 1.504552 2.134221 13 H 2.770853 2.528691 3.749452 2.189736 3.064362 14 C 3.643018 3.981552 4.537261 2.503717 2.638167 15 H 4.509378 4.682838 5.471867 3.485203 3.708227 16 H 3.990083 4.563850 4.739220 2.761548 2.451750 6 7 8 9 10 6 H 0.000000 7 C 3.453993 0.000000 8 H 3.937755 1.074504 0.000000 9 C 4.328067 1.315969 2.074588 0.000000 10 H 5.288352 2.093549 2.424112 1.073505 0.000000 11 H 4.372775 2.090620 3.041410 1.074102 1.823941 12 C 2.130168 3.053172 2.928736 4.165256 4.834679 13 H 2.586516 3.368568 3.071554 4.627434 5.291357 14 C 3.136029 3.812920 3.539049 4.741644 5.214252 15 H 4.049546 4.581073 4.097179 5.555304 5.918962 16 H 3.407899 4.047821 3.934384 4.723836 5.139993 11 12 13 14 15 11 H 0.000000 12 C 4.692179 0.000000 13 H 5.223495 1.077961 0.000000 14 C 5.328469 1.315860 2.076341 0.000000 15 H 6.242591 2.094262 2.425902 1.072961 0.000000 16 H 5.203789 2.091022 3.044781 1.075916 1.824779 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 -0.741415 1.011188 -0.242247 2 1 0 -0.553309 1.492357 -1.198987 3 1 0 -1.407130 1.653245 0.320579 4 6 0 0.608195 0.863803 0.516801 5 1 0 0.421840 0.342385 1.447508 6 1 0 0.991127 1.856704 0.746436 7 6 0 -1.392554 -0.335834 -0.453942 8 1 0 -0.946571 -0.961741 -1.204873 9 6 0 -2.406162 -0.779995 0.258164 10 1 0 -2.811887 -1.764110 0.119180 11 1 0 -2.870526 -0.177029 1.016117 12 6 0 1.623563 0.113156 -0.301268 13 1 0 1.762514 0.482346 -1.304459 14 6 0 2.331891 -0.909759 0.126990 15 1 0 3.064196 -1.395261 -0.488851 16 1 0 2.208641 -1.304247 1.120360 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7412315 1.9645035 1.7107985 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 218.1371046038 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) = -231.691573018 A.U. after 13 cycles Convg = 0.3668D-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 -0.000296842 0.000057339 -0.001519322 2 1 0.000436538 0.000359659 0.000570636 3 1 -0.000311654 -0.000461992 0.001348782 4 6 0.004897053 -0.000635180 0.000243578 5 1 -0.001348407 -0.000945865 0.001167666 6 1 0.000568104 0.001033017 -0.000373626 7 6 -0.001476745 -0.000422475 0.001276832 8 1 -0.000299975 0.000774283 0.000109491 9 6 0.000635028 0.000492854 -0.000762034 10 1 0.000505839 -0.000523008 -0.000615615 11 1 0.000172730 -0.000072987 0.000720855 12 6 -0.002905686 -0.000623890 -0.001948289 13 1 -0.001390150 0.000399434 0.000099550 14 6 0.000545619 0.001021481 0.001211002 15 1 0.000516459 0.000076158 -0.000679596 16 1 -0.000247911 -0.000528828 -0.000849911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004897053 RMS 0.001135978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003566677 RMS 0.000766088 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 5 6 Trust test= 9.70D-01 RLast= 9.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00310 0.00595 0.01735 0.01930 Eigenvalues --- 0.03135 0.03211 0.03238 0.03526 0.04217 Eigenvalues --- 0.04601 0.05398 0.05637 0.09071 0.09156 Eigenvalues --- 0.12655 0.12715 0.15181 0.15998 0.16002 Eigenvalues --- 0.16016 0.16041 0.16495 0.18725 0.22023 Eigenvalues --- 0.22237 0.24320 0.28256 0.30914 0.33609 Eigenvalues --- 0.34998 0.35131 0.35496 0.35905 0.36328 Eigenvalues --- 0.36398 0.36772 0.36811 0.36925 0.38937 Eigenvalues --- 0.62859 0.631261000.000001000.000001000.00000 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=-7.43417933D-04. Quartic linear search produced a step of 0.21411. Iteration 1 RMS(Cart)= 0.07252975 RMS(Int)= 0.00261466 Iteration 2 RMS(Cart)= 0.00418252 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00003995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05473 -0.00070 0.00162 0.00061 0.00223 2.05697 R2 2.04596 0.00104 -0.00021 0.00262 0.00241 2.04838 R3 2.93931 -0.00098 -0.00221 -0.00686 -0.00907 2.93025 R4 2.85547 -0.00017 -0.00386 -0.00393 -0.00779 2.84767 R5 2.04651 0.00028 0.00056 0.00081 0.00137 2.04788 R6 2.05731 -0.00124 0.00097 -0.00151 -0.00054 2.05677 R7 2.84319 0.00357 -0.00120 0.00553 0.00432 2.84751 R8 2.03052 0.00037 0.00044 0.00178 0.00223 2.03275 R9 2.48682 0.00047 -0.00026 0.00030 0.00005 2.48687 R10 2.02863 -0.00010 0.00007 -0.00013 -0.00006 2.02857 R11 2.02976 0.00069 -0.00104 -0.00042 -0.00146 2.02830 R12 2.03705 -0.00027 0.00035 -0.00032 0.00004 2.03709 R13 2.48662 0.00002 -0.00012 0.00011 0.00000 2.48661 R14 2.02760 0.00025 -0.00032 0.00036 0.00004 2.02764 R15 2.03319 -0.00100 0.00090 -0.00097 -0.00007 2.03312 A1 1.87692 0.00024 -0.00061 -0.00157 -0.00219 1.87473 A2 1.89781 -0.00021 0.00196 0.00070 0.00266 1.90047 A3 1.92385 -0.00037 0.00029 -0.00557 -0.00531 1.91854 A4 1.91349 -0.00066 -0.00065 -0.00437 -0.00502 1.90848 A5 1.91402 0.00015 -0.00130 0.00040 -0.00089 1.91312 A6 1.93671 0.00082 0.00032 0.01000 0.01031 1.94702 A7 1.89199 0.00019 -0.00186 0.00954 0.00757 1.89957 A8 1.89834 -0.00036 -0.00056 -0.00284 -0.00334 1.89500 A9 1.94712 0.00158 0.00453 0.00864 0.01311 1.96023 A10 1.89480 -0.00039 0.00056 -0.00869 -0.00814 1.88667 A11 1.92112 -0.00024 0.00004 0.00270 0.00258 1.92370 A12 1.90958 -0.00082 -0.00278 -0.00972 -0.01248 1.89710 A13 2.02453 -0.00025 -0.00553 -0.00919 -0.01481 2.00972 A14 2.16154 0.00126 0.00364 0.01447 0.01803 2.17957 A15 2.09585 -0.00098 0.00164 -0.00415 -0.00259 2.09326 A16 2.12994 -0.00040 -0.00057 -0.00412 -0.00470 2.12524 A17 2.12395 0.00041 -0.00040 0.00365 0.00325 2.12720 A18 2.02928 -0.00001 0.00097 0.00050 0.00146 2.03074 A19 2.00659 0.00099 -0.00109 0.00425 0.00308 2.00968 A20 2.18238 0.00020 0.00043 -0.00165 -0.00131 2.18107 A21 2.09409 -0.00119 0.00075 -0.00243 -0.00177 2.09233 A22 2.13217 -0.00075 0.00121 -0.00261 -0.00142 2.13075 A23 2.12216 0.00050 -0.00032 0.00195 0.00162 2.12378 A24 2.02885 0.00025 -0.00089 0.00069 -0.00021 2.02865 D1 -3.09556 -0.00046 -0.01160 -0.00599 -0.01764 -3.11320 D2 1.13047 0.00010 -0.01090 0.00061 -0.01030 1.12017 D3 -0.97746 0.00037 -0.00993 0.00917 -0.00074 -0.97820 D4 1.14009 -0.00025 -0.01163 -0.00204 -0.01370 1.12638 D5 -0.91707 0.00031 -0.01093 0.00457 -0.00636 -0.92343 D6 -3.02500 0.00058 -0.00996 0.01312 0.00319 -3.02180 D7 -0.97677 -0.00054 -0.00977 -0.00614 -0.01593 -0.99271 D8 -3.03393 0.00002 -0.00907 0.00046 -0.00859 -3.04252 D9 1.14133 0.00029 -0.00810 0.00902 0.00096 1.14229 D10 0.81161 0.00023 0.08359 0.05426 0.13783 0.94943 D11 -2.38402 0.00081 0.07499 0.07845 0.15344 -2.23058 D12 2.87481 0.00039 0.08222 0.04923 0.13144 3.00625 D13 -0.32082 0.00098 0.07362 0.07342 0.14705 -0.17377 D14 -1.29182 0.00020 0.08074 0.05053 0.13127 -1.16054 D15 1.79573 0.00079 0.07214 0.07472 0.14689 1.94263 D16 0.89116 0.00005 -0.02574 0.07006 0.04427 0.93543 D17 -2.26739 0.00033 -0.03692 0.08196 0.04501 -2.22238 D18 2.99226 0.00117 -0.02511 0.08955 0.06443 3.05669 D19 -0.16629 0.00144 -0.03629 0.10145 0.06518 -0.10111 D20 -1.21018 0.00004 -0.02612 0.07455 0.04845 -1.16173 D21 1.91445 0.00031 -0.03730 0.08645 0.04920 1.96365 D22 -3.08128 -0.00111 0.00727 -0.03411 -0.02682 -3.10810 D23 0.05462 -0.00049 0.00467 -0.02726 -0.02257 0.03204 D24 0.00418 -0.00048 -0.00171 -0.00909 -0.01082 -0.00664 D25 3.14007 0.00014 -0.00431 -0.00225 -0.00657 3.13350 D26 -3.11198 -0.00071 0.01348 -0.01464 -0.00115 -3.11313 D27 0.02647 -0.00035 0.01131 -0.00436 0.00697 0.03344 D28 0.01186 -0.00040 0.00181 -0.00212 -0.00033 0.01153 D29 -3.13287 -0.00004 -0.00035 0.00816 0.00779 -3.12509 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.277308 0.001800 NO RMS Displacement 0.072028 0.001200 NO Predicted change in Energy=-4.982213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953907 -1.039891 0.147340 2 1 0 0.926183 -1.644825 -0.757157 3 1 0 1.452366 -1.623500 0.912778 4 6 0 -0.499946 -0.739877 0.595362 5 1 0 -0.471502 -0.113642 1.479335 6 1 0 -0.981461 -1.678943 0.861631 7 6 0 1.727874 0.227960 -0.106333 8 1 0 1.385298 0.813374 -0.941213 9 6 0 2.728336 0.659372 0.631772 10 1 0 3.226032 1.587190 0.422503 11 1 0 3.090475 0.104289 1.476034 12 6 0 -1.306828 -0.073800 -0.489004 13 1 0 -1.319077 -0.591537 -1.434436 14 6 0 -1.982282 1.046405 -0.346217 15 1 0 -2.563263 1.467244 -1.144120 16 1 0 -1.978248 1.594621 0.579503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088499 0.000000 3 H 1.083954 1.751002 0.000000 4 C 1.550619 2.163812 2.166349 0.000000 5 H 2.159615 3.049581 2.510364 1.083692 0.000000 6 H 2.159687 2.502148 2.434996 1.088393 1.758347 7 C 1.506924 2.138599 2.131290 2.528293 2.732817 8 H 2.192177 2.507471 3.062701 2.885793 3.188435 9 C 2.504150 3.238241 2.630317 3.518668 3.399246 10 H 3.484225 4.138457 3.700647 4.396366 4.204935 11 H 2.763964 3.568011 2.446613 3.792008 3.568639 12 C 2.539525 2.743422 3.461173 1.506840 2.138625 13 H 2.805262 2.570859 3.775614 2.193869 3.071943 14 C 3.635579 3.983812 4.528826 2.504934 2.638334 15 H 4.508223 4.691582 5.468894 3.486324 3.709066 16 H 3.965469 4.551527 4.715558 2.763242 2.449110 6 7 8 9 10 6 H 0.000000 7 C 3.451627 0.000000 8 H 3.881165 1.075682 0.000000 9 C 4.391258 1.315994 2.074065 0.000000 10 H 5.344479 2.090850 2.418019 1.073472 0.000000 11 H 4.487546 2.091856 3.041959 1.073331 1.824088 12 C 2.122867 3.073583 2.870386 4.251614 4.912897 13 H 2.562881 3.423353 3.087182 4.713337 5.371508 14 C 3.144528 3.806922 3.427670 4.826611 5.292440 15 H 4.052606 4.585485 4.007474 5.639810 5.998719 16 H 3.433569 4.009174 3.773111 4.798891 5.206654 11 12 13 14 15 11 H 0.000000 12 C 4.819685 0.000000 13 H 5.329086 1.077982 0.000000 14 C 5.471841 1.315859 2.075311 0.000000 15 H 6.378683 2.093471 2.422986 1.072983 0.000000 16 H 5.358807 2.091922 3.044626 1.075878 1.824648 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 -0.731130 0.987229 -0.243336 2 1 0 -0.570544 1.433720 -1.222973 3 1 0 -1.386060 1.649208 0.311466 4 6 0 0.631436 0.880289 0.489056 5 1 0 0.474839 0.409392 1.452447 6 1 0 1.012013 1.885236 0.661806 7 6 0 -1.385646 -0.361654 -0.394814 8 1 0 -0.871350 -1.049119 -1.042876 9 6 0 -2.480512 -0.741176 0.228941 10 1 0 -2.887749 -1.726857 0.106743 11 1 0 -3.014266 -0.083494 0.888185 12 6 0 1.650565 0.108321 -0.308445 13 1 0 1.807449 0.461086 -1.314919 14 6 0 2.342142 -0.916368 0.142352 15 1 0 3.076214 -1.417296 -0.458897 16 1 0 2.198321 -1.301728 1.136499 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9442012 1.9219892 1.6725442 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 217.6979715490 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) = -231.692188725 A.U. after 11 cycles Convg = 0.4275D-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 0.001692165 -0.002045027 -0.000240097 2 1 -0.000025953 0.000786480 0.000809089 3 1 -0.000392453 -0.000401713 0.000551112 4 6 0.000814783 -0.000624432 0.000906333 5 1 -0.000767265 -0.000412719 0.000208476 6 1 0.000812695 0.000514924 0.000132274 7 6 -0.001733845 0.001791206 -0.001325042 8 1 0.000603241 0.000736945 0.000401274 9 6 -0.000263180 -0.000035691 -0.000909836 10 1 0.000196410 -0.000226769 -0.000109936 11 1 0.000487232 -0.000562409 0.000911741 12 6 -0.001024661 -0.000361904 -0.001270038 13 1 -0.001066719 0.000088971 0.000346667 14 6 0.000879865 0.001560329 0.000831737 15 1 0.000330175 0.000059190 -0.000593489 16 1 -0.000542490 -0.000867381 -0.000650264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045027 RMS 0.000840827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001935241 RMS 0.000574936 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 6 7 Trust test= 1.24D+00 RLast= 3.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00284 0.00371 0.01738 0.01888 Eigenvalues --- 0.03158 0.03195 0.03320 0.03444 0.04154 Eigenvalues --- 0.04595 0.05427 0.05566 0.09186 0.09319 Eigenvalues --- 0.12718 0.12868 0.15930 0.15968 0.16001 Eigenvalues --- 0.16014 0.16058 0.16205 0.21413 0.22023 Eigenvalues --- 0.22478 0.24332 0.28322 0.31155 0.33282 Eigenvalues --- 0.35058 0.35134 0.35427 0.35645 0.36343 Eigenvalues --- 0.36392 0.36770 0.36785 0.36836 0.37640 Eigenvalues --- 0.62865 0.631541000.000001000.000001000.00000 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=-4.06636497D-04. Quartic linear search produced a step of 0.65272. Iteration 1 RMS(Cart)= 0.08510765 RMS(Int)= 0.00389098 Iteration 2 RMS(Cart)= 0.00600614 RMS(Int)= 0.00002825 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00002546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 -0.00111 0.00146 -0.00308 -0.00162 2.05534 R2 2.04838 0.00042 0.00158 0.00029 0.00186 2.05024 R3 2.93025 0.00049 -0.00592 0.00327 -0.00265 2.92759 R4 2.84767 0.00124 -0.00509 0.00544 0.00036 2.84803 R5 2.04788 -0.00009 0.00089 -0.00086 0.00004 2.04792 R6 2.05677 -0.00077 -0.00035 -0.00119 -0.00154 2.05522 R7 2.84751 0.00194 0.00282 0.00171 0.00453 2.85205 R8 2.03275 -0.00010 0.00145 -0.00068 0.00077 2.03352 R9 2.48687 -0.00001 0.00003 -0.00039 -0.00036 2.48651 R10 2.02857 -0.00008 -0.00004 -0.00018 -0.00022 2.02834 R11 2.02830 0.00117 -0.00095 0.00321 0.00226 2.03056 R12 2.03709 -0.00033 0.00003 -0.00091 -0.00088 2.03621 R13 2.48661 0.00025 0.00000 0.00066 0.00066 2.48727 R14 2.02764 0.00029 0.00003 0.00082 0.00084 2.02849 R15 2.03312 -0.00100 -0.00005 -0.00239 -0.00243 2.03068 A1 1.87473 0.00008 -0.00143 0.00178 0.00036 1.87509 A2 1.90047 -0.00016 0.00173 -0.00458 -0.00284 1.89763 A3 1.91854 0.00007 -0.00347 -0.00324 -0.00672 1.91183 A4 1.90848 -0.00011 -0.00327 0.00199 -0.00131 1.90716 A5 1.91312 0.00048 -0.00058 0.00686 0.00628 1.91940 A6 1.94702 -0.00036 0.00673 -0.00269 0.00402 1.95104 A7 1.89957 0.00049 0.00494 0.00309 0.00797 1.90754 A8 1.89500 -0.00001 -0.00218 0.00212 -0.00002 1.89498 A9 1.96023 -0.00065 0.00856 -0.01033 -0.00181 1.95842 A10 1.88667 -0.00037 -0.00531 -0.00068 -0.00599 1.88068 A11 1.92370 0.00008 0.00168 -0.00250 -0.00093 1.92277 A12 1.89710 0.00046 -0.00815 0.00866 0.00052 1.89762 A13 2.00972 0.00179 -0.00967 0.01246 0.00273 2.01245 A14 2.17957 -0.00155 0.01177 -0.01016 0.00154 2.18110 A15 2.09326 -0.00023 -0.00169 -0.00205 -0.00381 2.08945 A16 2.12524 0.00003 -0.00307 0.00088 -0.00219 2.12306 A17 2.12720 0.00008 0.00212 0.00020 0.00232 2.12952 A18 2.03074 -0.00011 0.00096 -0.00109 -0.00013 2.03061 A19 2.00968 0.00037 0.00201 0.00089 0.00289 2.01257 A20 2.18107 0.00040 -0.00085 0.00051 -0.00036 2.18071 A21 2.09233 -0.00077 -0.00115 -0.00127 -0.00243 2.08989 A22 2.13075 -0.00053 -0.00092 -0.00257 -0.00351 2.12724 A23 2.12378 0.00026 0.00106 0.00082 0.00186 2.12564 A24 2.02865 0.00027 -0.00014 0.00180 0.00165 2.03029 D1 -3.11320 0.00009 -0.01152 0.03302 0.02148 -3.09173 D2 1.12017 0.00027 -0.00672 0.03093 0.02421 1.14438 D3 -0.97820 0.00010 -0.00049 0.02517 0.02470 -0.95350 D4 1.12638 0.00015 -0.00895 0.03237 0.02340 1.14978 D5 -0.92343 0.00032 -0.00415 0.03028 0.02613 -0.89730 D6 -3.02180 0.00016 0.00208 0.02452 0.02663 -2.99518 D7 -0.99271 -0.00015 -0.01040 0.02415 0.01373 -0.97898 D8 -3.04252 0.00002 -0.00560 0.02205 0.01646 -3.02606 D9 1.14229 -0.00014 0.00063 0.01630 0.01696 1.15925 D10 0.94943 -0.00008 0.08996 0.04400 0.13396 1.08339 D11 -2.23058 0.00022 0.10016 0.05165 0.15180 -2.07878 D12 3.00625 0.00034 0.08579 0.04835 0.13413 3.14038 D13 -0.17377 0.00064 0.09598 0.05600 0.15197 -0.02180 D14 -1.16054 0.00030 0.08569 0.05374 0.13945 -1.02110 D15 1.94263 0.00060 0.09588 0.06139 0.15729 2.09991 D16 0.93543 0.00018 0.02889 0.05068 0.07955 1.01498 D17 -2.22238 0.00041 0.02938 0.06092 0.09029 -2.13209 D18 3.05669 0.00042 0.04206 0.04581 0.08786 -3.13863 D19 -0.10111 0.00065 0.04254 0.05604 0.09860 -0.00252 D20 -1.16173 0.00030 0.03163 0.04873 0.08037 -1.08136 D21 1.96365 0.00053 0.03211 0.05896 0.09110 2.05475 D22 -3.10810 -0.00043 -0.01750 -0.00393 -0.02143 -3.12953 D23 0.03204 -0.00014 -0.01473 -0.00486 -0.01959 0.01246 D24 -0.00664 -0.00008 -0.00706 0.00435 -0.00272 -0.00936 D25 3.13350 0.00021 -0.00429 0.00342 -0.00088 3.13262 D26 -3.11313 -0.00053 -0.00075 -0.01335 -0.01409 -3.12722 D27 0.03344 -0.00071 0.00455 -0.02828 -0.02372 0.00971 D28 0.01153 -0.00029 -0.00021 -0.00264 -0.00286 0.00866 D29 -3.12509 -0.00046 0.00508 -0.01757 -0.01250 -3.13758 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.295677 0.001800 NO RMS Displacement 0.084995 0.001200 NO Predicted change in Energy=-3.376257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944828 -1.009483 0.173918 2 1 0 0.944594 -1.590206 -0.745713 3 1 0 1.441140 -1.604047 0.933695 4 6 0 -0.522215 -0.754570 0.601550 5 1 0 -0.533577 -0.133588 1.489628 6 1 0 -0.979062 -1.707773 0.857517 7 6 0 1.695959 0.278867 -0.043679 8 1 0 1.276123 0.936536 -0.784748 9 6 0 2.778782 0.640248 0.610722 10 1 0 3.265746 1.577489 0.419592 11 1 0 3.224233 0.016226 1.363571 12 6 0 -1.332178 -0.108206 -0.495709 13 1 0 -1.378902 -0.660102 -1.419975 14 6 0 -1.963707 1.041674 -0.389167 15 1 0 -2.537565 1.450498 -1.198982 16 1 0 -1.936334 1.620876 0.515556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087639 0.000000 3 H 1.084940 1.751331 0.000000 4 C 1.549215 2.159846 2.164878 0.000000 5 H 2.164247 3.050160 2.524048 1.083711 0.000000 6 H 2.157839 2.506915 2.423621 1.087577 1.753875 7 C 1.507113 2.133269 2.136717 2.530733 2.737148 8 H 2.194490 2.548698 3.071618 2.831198 3.097251 9 C 2.505154 3.190468 2.632576 3.583599 3.513263 10 H 3.484170 4.096337 3.703466 4.451995 4.302048 11 H 2.768220 3.496635 2.447345 3.900087 3.762907 12 C 2.538790 2.728098 3.460062 1.509239 2.140086 13 H 2.839415 2.591979 3.792549 2.197589 3.075317 14 C 3.603316 3.938545 4.510298 2.507172 2.637496 15 H 4.479221 4.645080 5.450565 3.487961 3.708628 16 H 3.916197 4.494618 4.688529 2.765840 2.448405 6 7 8 9 10 6 H 0.000000 7 C 3.451757 0.000000 8 H 3.843860 1.076092 0.000000 9 C 4.437961 1.315805 2.071981 0.000000 10 H 5.385454 2.089323 2.412437 1.073353 0.000000 11 H 4.571209 2.094028 3.042594 1.074528 1.824928 12 C 2.124741 3.086060 2.824582 4.322541 4.981992 13 H 2.538593 3.497230 3.162582 4.806347 5.473899 14 C 3.175407 3.754249 3.265583 4.863344 5.318680 15 H 4.078332 4.542045 3.870396 5.674071 6.026137 16 H 3.480404 3.912452 3.532561 4.816949 5.203145 11 12 13 14 15 11 H 0.000000 12 C 4.922731 0.000000 13 H 5.421660 1.077515 0.000000 14 C 5.571207 1.316208 2.073789 0.000000 15 H 6.467003 2.092154 2.417844 1.073429 0.000000 16 H 5.470418 2.092220 3.043003 1.074591 1.824869 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 -0.715483 0.963101 -0.248762 2 1 0 -0.564418 1.350621 -1.253733 3 1 0 -1.366269 1.657035 0.272801 4 6 0 0.654041 0.905433 0.473142 5 1 0 0.521717 0.473211 1.458080 6 1 0 1.020145 1.921247 0.603190 7 6 0 -1.365513 -0.394515 -0.324443 8 1 0 -0.791014 -1.152101 -0.828415 9 6 0 -2.537743 -0.699068 0.189821 10 1 0 -2.946111 -1.688771 0.113603 11 1 0 -3.138372 0.026046 0.707572 12 6 0 1.677695 0.117699 -0.307506 13 1 0 1.876310 0.479535 -1.302828 14 6 0 2.319434 -0.939418 0.143137 15 1 0 3.048969 -1.455847 -0.451278 16 1 0 2.144458 -1.330367 1.128678 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0750635 1.9089774 1.6514019 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 217.5439582597 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) = -231.692577804 A.U. after 12 cycles Convg = 0.8899D-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 0.001434559 -0.001302216 -0.000146165 2 1 -0.000195436 0.000003766 0.000205162 3 1 0.000119818 0.000415303 -0.000254317 4 6 -0.001672547 -0.000222282 0.000515992 5 1 0.000043922 0.000016464 0.000005476 6 1 0.000556724 0.000073637 -0.000014909 7 6 -0.000886115 0.001481495 -0.000850438 8 1 0.000322983 -0.000289297 0.000288113 9 6 0.000144180 -0.000253075 0.000240535 10 1 0.000198400 0.000006383 0.000128603 11 1 0.000141355 -0.000139924 0.000098559 12 6 -0.000032467 -0.000075167 -0.000072874 13 1 -0.000317654 -0.000049153 0.000188790 14 6 -0.000050878 0.000370328 -0.000140067 15 1 0.000256240 0.000098460 -0.000154559 16 1 -0.000063084 -0.000134722 -0.000037899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672547 RMS 0.000504007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001304664 RMS 0.000333667 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 7 8 Trust test= 1.15D+00 RLast= 4.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00219 0.00349 0.01732 0.01862 Eigenvalues --- 0.03138 0.03198 0.03304 0.03413 0.04214 Eigenvalues --- 0.04592 0.05425 0.05565 0.09246 0.09370 Eigenvalues --- 0.12830 0.12908 0.15781 0.15998 0.16012 Eigenvalues --- 0.16019 0.16106 0.16197 0.20864 0.22020 Eigenvalues --- 0.22230 0.24357 0.28485 0.31018 0.33170 Eigenvalues --- 0.35012 0.35143 0.35451 0.35630 0.36354 Eigenvalues --- 0.36394 0.36757 0.36794 0.36841 0.37560 Eigenvalues --- 0.62856 0.632201000.000001000.000001000.00000 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=-1.12169458D-04. Quartic linear search produced a step of 0.28929. Iteration 1 RMS(Cart)= 0.04665516 RMS(Int)= 0.00121318 Iteration 2 RMS(Cart)= 0.00181843 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 -0.00018 -0.00047 0.00001 -0.00046 2.05488 R2 2.05024 -0.00035 0.00054 -0.00118 -0.00064 2.04960 R3 2.92759 0.00130 -0.00077 0.00462 0.00385 2.93144 R4 2.84803 0.00066 0.00010 0.00224 0.00235 2.85038 R5 2.04792 0.00001 0.00001 0.00011 0.00012 2.04804 R6 2.05522 -0.00030 -0.00045 -0.00078 -0.00123 2.05400 R7 2.85205 0.00036 0.00131 0.00043 0.00174 2.85379 R8 2.03352 -0.00050 0.00022 -0.00152 -0.00129 2.03223 R9 2.48651 0.00052 -0.00010 0.00112 0.00102 2.48753 R10 2.02834 0.00007 -0.00007 0.00030 0.00024 2.02858 R11 2.03056 0.00021 0.00065 -0.00017 0.00048 2.03104 R12 2.03621 -0.00012 -0.00025 -0.00034 -0.00060 2.03561 R13 2.48727 0.00020 0.00019 0.00038 0.00057 2.48785 R14 2.02849 0.00002 0.00024 -0.00005 0.00020 2.02869 R15 2.03068 -0.00011 -0.00070 0.00012 -0.00059 2.03010 A1 1.87509 0.00002 0.00010 -0.00034 -0.00023 1.87485 A2 1.89763 -0.00021 -0.00082 -0.00001 -0.00084 1.89679 A3 1.91183 0.00034 -0.00194 0.00308 0.00114 1.91296 A4 1.90716 0.00032 -0.00038 0.00134 0.00096 1.90812 A5 1.91940 -0.00036 0.00182 -0.00761 -0.00580 1.91360 A6 1.95104 -0.00010 0.00116 0.00348 0.00464 1.95568 A7 1.90754 -0.00002 0.00231 -0.00104 0.00127 1.90881 A8 1.89498 -0.00008 -0.00001 -0.00142 -0.00142 1.89355 A9 1.95842 -0.00047 -0.00052 -0.00267 -0.00319 1.95523 A10 1.88068 -0.00001 -0.00173 0.00112 -0.00062 1.88006 A11 1.92277 0.00020 -0.00027 0.00075 0.00048 1.92325 A12 1.89762 0.00039 0.00015 0.00340 0.00355 1.90117 A13 2.01245 0.00073 0.00079 0.00115 0.00191 2.01436 A14 2.18110 -0.00127 0.00044 -0.00350 -0.00308 2.17802 A15 2.08945 0.00054 -0.00110 0.00244 0.00131 2.09076 A16 2.12306 0.00029 -0.00063 0.00155 0.00091 2.12397 A17 2.12952 -0.00013 0.00067 -0.00025 0.00042 2.12994 A18 2.03061 -0.00016 -0.00004 -0.00130 -0.00134 2.02927 A19 2.01257 -0.00012 0.00084 -0.00062 0.00019 2.01276 A20 2.18071 0.00039 -0.00010 0.00131 0.00119 2.18190 A21 2.08989 -0.00027 -0.00070 -0.00065 -0.00138 2.08852 A22 2.12724 -0.00007 -0.00102 -0.00029 -0.00131 2.12593 A23 2.12564 -0.00001 0.00054 -0.00011 0.00042 2.12606 A24 2.03029 0.00007 0.00048 0.00043 0.00090 2.03120 D1 -3.09173 0.00002 0.00621 0.01769 0.02390 -3.06782 D2 1.14438 0.00008 0.00700 0.01774 0.02474 1.16912 D3 -0.95350 -0.00006 0.00715 0.01611 0.02325 -0.93024 D4 1.14978 -0.00006 0.00677 0.01735 0.02412 1.17390 D5 -0.89730 0.00000 0.00756 0.01740 0.02496 -0.87234 D6 -2.99518 -0.00014 0.00770 0.01577 0.02347 -2.97170 D7 -0.97898 0.00024 0.00397 0.02375 0.02772 -0.95126 D8 -3.02606 0.00030 0.00476 0.02380 0.02856 -2.99750 D9 1.15925 0.00016 0.00491 0.02217 0.02707 1.18633 D10 1.08339 -0.00005 0.03875 -0.03902 -0.00027 1.08313 D11 -2.07878 0.00004 0.04391 -0.03372 0.01020 -2.06858 D12 3.14038 -0.00004 0.03880 -0.04210 -0.00330 3.13707 D13 -0.02180 0.00005 0.04396 -0.03681 0.00716 -0.01464 D14 -1.02110 0.00005 0.04034 -0.04334 -0.00300 -1.02410 D15 2.09991 0.00014 0.04550 -0.03804 0.00746 2.10738 D16 1.01498 0.00016 0.02301 0.05832 0.08133 1.09631 D17 -2.13209 0.00028 0.02612 0.06509 0.09122 -2.04088 D18 -3.13863 -0.00005 0.02542 0.05569 0.08110 -3.05753 D19 -0.00252 0.00008 0.02852 0.06246 0.09099 0.08847 D20 -1.08136 0.00029 0.02325 0.05950 0.08275 -0.99861 D21 2.05475 0.00042 0.02636 0.06627 0.09263 2.14739 D22 -3.12953 -0.00006 -0.00620 -0.00336 -0.00955 -3.13908 D23 0.01246 0.00002 -0.00567 -0.00413 -0.00979 0.00267 D24 -0.00936 0.00003 -0.00079 0.00213 0.00134 -0.00802 D25 3.13262 0.00011 -0.00025 0.00136 0.00110 3.13373 D26 -3.12722 -0.00033 -0.00408 -0.01176 -0.01583 3.14013 D27 0.00971 -0.00016 -0.00686 -0.00403 -0.01089 -0.00118 D28 0.00866 -0.00020 -0.00083 -0.00471 -0.00555 0.00312 D29 -3.13758 -0.00002 -0.00362 0.00302 -0.00060 -3.13819 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.181316 0.001800 NO RMS Displacement 0.046810 0.001200 NO Predicted change in Energy=-8.003973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940665 -0.998037 0.161111 2 1 0 0.938760 -1.557347 -0.771411 3 1 0 1.450978 -1.603801 0.902048 4 6 0 -0.527619 -0.770453 0.606902 5 1 0 -0.541390 -0.150057 1.495435 6 1 0 -0.961596 -1.732134 0.868142 7 6 0 1.682481 0.301372 -0.029619 8 1 0 1.256131 0.974494 -0.751862 9 6 0 2.772895 0.646397 0.622084 10 1 0 3.260100 1.586995 0.448119 11 1 0 3.225290 0.004984 1.356308 12 6 0 -1.359004 -0.137809 -0.483576 13 1 0 -1.468972 -0.726207 -1.379150 14 6 0 -1.930064 1.045960 -0.407525 15 1 0 -2.510406 1.447239 -1.216632 16 1 0 -1.840385 1.662842 0.467400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087395 0.000000 3 H 1.084600 1.750712 0.000000 4 C 1.551251 2.160836 2.167124 0.000000 5 H 2.167020 3.051212 2.536732 1.083777 0.000000 6 H 2.158099 2.515957 2.416224 1.086928 1.753008 7 C 1.508354 2.134997 2.133374 2.537421 2.734077 8 H 2.196341 2.551729 3.069363 2.841274 3.089666 9 C 2.504740 3.187846 2.624735 3.591808 3.518744 10 H 3.484902 4.094235 3.695964 4.464257 4.308775 11 H 2.766597 3.492318 2.437770 3.904771 3.772436 12 C 2.538522 2.716184 3.459059 1.510160 2.141292 13 H 2.872742 2.618647 3.807906 2.198296 3.074996 14 C 3.569643 3.890985 4.490842 2.509038 2.641993 15 H 4.448307 4.595922 5.430489 3.489252 3.712639 16 H 3.861131 4.430340 4.657569 2.768347 2.455779 6 7 8 9 10 6 H 0.000000 7 C 3.454311 0.000000 8 H 3.855977 1.075408 0.000000 9 C 4.434453 1.316344 2.072666 0.000000 10 H 5.386628 2.090441 2.414747 1.073479 0.000000 11 H 4.559156 2.094970 3.043340 1.074783 1.824494 12 C 2.127663 3.106378 2.854492 4.348569 5.017881 13 H 2.513890 3.578940 3.272929 4.886964 5.572606 14 C 3.206721 3.707789 3.205544 4.830897 5.287972 15 H 4.105302 4.505808 3.824434 5.651149 6.007468 16 H 3.529692 3.809358 3.398357 4.726461 5.101086 11 12 13 14 15 11 H 0.000000 12 C 4.941793 0.000000 13 H 5.482105 1.077199 0.000000 14 C 5.547289 1.316511 2.072978 0.000000 15 H 6.449676 2.091763 2.415546 1.073534 0.000000 16 H 5.403676 2.092469 3.042244 1.074281 1.825206 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 -0.700252 0.956101 -0.262539 2 1 0 -0.533736 1.321177 -1.273193 3 1 0 -1.358970 1.661038 0.232953 4 6 0 0.660429 0.914848 0.481253 5 1 0 0.519330 0.482397 1.464945 6 1 0 1.011008 1.934889 0.615501 7 6 0 -1.357606 -0.400410 -0.316330 8 1 0 -0.783100 -1.172996 -0.795450 9 6 0 -2.543585 -0.680599 0.181374 10 1 0 -2.963698 -1.666357 0.117015 11 1 0 -3.145121 0.061629 0.673726 12 6 0 1.701984 0.135860 -0.286160 13 1 0 1.966658 0.543565 -1.247451 14 6 0 2.278333 -0.971020 0.133174 15 1 0 3.013540 -1.484686 -0.456820 16 1 0 2.038271 -1.409335 1.084137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0224253 1.9233460 1.6550729 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 217.5594127795 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) = -231.692645016 A.U. after 11 cycles Convg = 0.2503D-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 0.001348492 -0.000615183 0.000296395 2 1 -0.000087087 0.000103707 0.000071986 3 1 -0.000156754 0.000002216 0.000047790 4 6 -0.001428468 0.000345186 0.000201597 5 1 0.000351324 0.000065905 -0.000119793 6 1 0.000204717 -0.000011384 -0.000107219 7 6 -0.000471399 0.000536542 -0.000898744 8 1 0.000036989 -0.000012856 0.000108173 9 6 -0.000294457 -0.000218344 0.000209895 10 1 -0.000047056 0.000048855 0.000167906 11 1 0.000069959 -0.000165452 -0.000156852 12 6 0.000361707 -0.000001720 0.000255586 13 1 0.000010042 -0.000057528 0.000006850 14 6 0.000228278 0.000001929 -0.000344130 15 1 0.000005267 0.000016309 0.000068006 16 1 -0.000131554 -0.000038182 0.000192553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428468 RMS 0.000375310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931240 RMS 0.000242751 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 7 8 9 Trust test= 8.40D-01 RLast= 2.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00268 0.00340 0.01718 0.01884 Eigenvalues --- 0.03076 0.03201 0.03307 0.03438 0.04218 Eigenvalues --- 0.04611 0.05419 0.05618 0.09267 0.09322 Eigenvalues --- 0.12826 0.12866 0.15474 0.15999 0.16013 Eigenvalues --- 0.16041 0.16106 0.16195 0.19582 0.22026 Eigenvalues --- 0.22596 0.24319 0.28346 0.31205 0.33495 Eigenvalues --- 0.34987 0.35144 0.35448 0.35643 0.36341 Eigenvalues --- 0.36393 0.36774 0.36802 0.36875 0.37650 Eigenvalues --- 0.62874 0.633201000.000001000.000001000.00000 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=-3.66634535D-05. Quartic linear search produced a step of -0.11697. Iteration 1 RMS(Cart)= 0.01590107 RMS(Int)= 0.00015438 Iteration 2 RMS(Cart)= 0.00019339 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05488 -0.00011 0.00005 -0.00058 -0.00053 2.05435 R2 2.04960 -0.00004 0.00008 -0.00049 -0.00042 2.04918 R3 2.93144 0.00047 -0.00045 0.00355 0.00310 2.93454 R4 2.85038 -0.00011 -0.00027 0.00063 0.00035 2.85073 R5 2.04804 -0.00006 -0.00001 -0.00021 -0.00022 2.04782 R6 2.05400 -0.00010 0.00014 -0.00081 -0.00067 2.05333 R7 2.85379 -0.00042 -0.00020 -0.00055 -0.00076 2.85303 R8 2.03223 -0.00010 0.00015 -0.00081 -0.00066 2.03157 R9 2.48753 -0.00020 -0.00012 0.00016 0.00004 2.48757 R10 2.02858 -0.00001 -0.00003 0.00005 0.00002 2.02860 R11 2.03104 0.00002 -0.00006 0.00039 0.00033 2.03138 R12 2.03561 0.00002 0.00007 -0.00008 -0.00001 2.03561 R13 2.48785 -0.00007 -0.00007 0.00004 -0.00003 2.48782 R14 2.02869 -0.00005 -0.00002 -0.00004 -0.00006 2.02863 R15 2.03010 0.00012 0.00007 0.00004 0.00010 2.03020 A1 1.87485 -0.00007 0.00003 0.00200 0.00202 1.87688 A2 1.89679 0.00018 0.00010 -0.00107 -0.00097 1.89581 A3 1.91296 0.00024 -0.00013 0.00136 0.00122 1.91418 A4 1.90812 0.00018 -0.00011 0.00142 0.00132 1.90944 A5 1.91360 0.00042 0.00068 0.00153 0.00221 1.91581 A6 1.95568 -0.00093 -0.00054 -0.00497 -0.00552 1.95016 A7 1.90881 -0.00011 -0.00015 -0.00202 -0.00217 1.90664 A8 1.89355 0.00003 0.00017 -0.00043 -0.00026 1.89329 A9 1.95523 -0.00050 0.00037 -0.00413 -0.00376 1.95147 A10 1.88006 0.00007 0.00007 0.00222 0.00229 1.88235 A11 1.92325 0.00025 -0.00006 0.00145 0.00139 1.92464 A12 1.90117 0.00028 -0.00042 0.00316 0.00274 1.90391 A13 2.01436 0.00049 -0.00022 0.00364 0.00342 2.01778 A14 2.17802 -0.00091 0.00036 -0.00591 -0.00555 2.17247 A15 2.09076 0.00042 -0.00015 0.00225 0.00209 2.09285 A16 2.12397 0.00015 -0.00011 0.00162 0.00151 2.12548 A17 2.12994 -0.00017 -0.00005 -0.00111 -0.00116 2.12878 A18 2.02927 0.00001 0.00016 -0.00051 -0.00035 2.02892 A19 2.01276 -0.00004 -0.00002 0.00000 -0.00002 2.01274 A20 2.18190 -0.00001 -0.00014 0.00025 0.00011 2.18202 A21 2.08852 0.00006 0.00016 -0.00028 -0.00012 2.08840 A22 2.12593 0.00009 0.00015 0.00005 0.00021 2.12614 A23 2.12606 -0.00008 -0.00005 -0.00036 -0.00041 2.12565 A24 2.03120 -0.00001 -0.00011 0.00030 0.00020 2.03139 D1 -3.06782 0.00011 -0.00280 0.00041 -0.00240 -3.07022 D2 1.16912 0.00007 -0.00289 -0.00088 -0.00378 1.16534 D3 -0.93024 0.00001 -0.00272 -0.00196 -0.00468 -0.93492 D4 1.17390 -0.00001 -0.00282 -0.00218 -0.00500 1.16890 D5 -0.87234 -0.00005 -0.00292 -0.00347 -0.00639 -0.87873 D6 -2.97170 -0.00011 -0.00275 -0.00454 -0.00728 -2.97899 D7 -0.95126 -0.00005 -0.00324 -0.00181 -0.00505 -0.95631 D8 -2.99750 -0.00010 -0.00334 -0.00309 -0.00643 -3.00393 D9 1.18633 -0.00015 -0.00317 -0.00417 -0.00733 1.17900 D10 1.08313 -0.00008 0.00003 0.02713 0.02715 1.11028 D11 -2.06858 -0.00021 -0.00119 0.02452 0.02332 -2.04526 D12 3.13707 0.00024 0.00039 0.03126 0.03165 -3.11447 D13 -0.01464 0.00010 -0.00084 0.02865 0.02781 0.01318 D14 -1.02410 0.00014 0.00035 0.03081 0.03116 -0.99294 D15 2.10738 0.00000 -0.00087 0.02820 0.02732 2.13470 D16 1.09631 0.00004 -0.00951 -0.00024 -0.00975 1.08656 D17 -2.04088 0.00006 -0.01067 0.00572 -0.00495 -2.04583 D18 -3.05753 -0.00027 -0.00949 -0.00464 -0.01413 -3.07166 D19 0.08847 -0.00024 -0.01064 0.00132 -0.00933 0.07914 D20 -0.99861 0.00013 -0.00968 0.00080 -0.00888 -1.00749 D21 2.14739 0.00016 -0.01084 0.00676 -0.00408 2.14331 D22 -3.13908 0.00022 0.00112 0.00365 0.00476 -3.13432 D23 0.00267 0.00026 0.00115 0.00717 0.00832 0.01098 D24 -0.00802 0.00007 -0.00016 0.00093 0.00078 -0.00724 D25 3.13373 0.00012 -0.00013 0.00446 0.00433 3.13806 D26 3.14013 0.00000 0.00185 -0.00727 -0.00542 3.13471 D27 -0.00118 -0.00019 0.00127 -0.00912 -0.00785 -0.00903 D28 0.00312 0.00003 0.00065 -0.00108 -0.00043 0.00269 D29 -3.13819 -0.00016 0.00007 -0.00293 -0.00285 -3.14104 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.060393 0.001800 NO RMS Displacement 0.015926 0.001200 NO Predicted change in Energy=-1.966211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940306 -0.998283 0.169455 2 1 0 0.941285 -1.560202 -0.761173 3 1 0 1.450690 -1.598800 0.914283 4 6 0 -0.531353 -0.771103 0.609998 5 1 0 -0.546530 -0.150086 1.497933 6 1 0 -0.965746 -1.732871 0.868737 7 6 0 1.673230 0.305978 -0.024006 8 1 0 1.230503 0.987912 -0.727362 9 6 0 2.775348 0.642801 0.612155 10 1 0 3.258307 1.586912 0.445479 11 1 0 3.244135 -0.011840 1.324350 12 6 0 -1.353458 -0.136917 -0.486052 13 1 0 -1.449593 -0.720610 -1.386281 14 6 0 -1.927994 1.045263 -0.411751 15 1 0 -2.497371 1.450066 -1.226830 16 1 0 -1.853894 1.656219 0.468840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087117 0.000000 3 H 1.084381 1.751610 0.000000 4 C 1.552891 2.161354 2.169371 0.000000 5 H 2.166788 3.050504 2.535410 1.083661 0.000000 6 H 2.159086 2.514596 2.420582 1.086573 1.754091 7 C 1.508542 2.135833 2.134968 2.534216 2.729766 8 H 2.198514 2.564697 3.071573 2.826093 3.066728 9 C 2.501303 3.178527 2.621216 3.596304 3.528192 10 H 3.483181 4.090101 3.692698 4.466411 4.312958 11 H 2.759434 3.471304 2.429617 3.916771 3.797155 12 C 2.536335 2.714272 3.458509 1.509759 2.141845 13 H 2.865142 2.609976 3.804663 2.197918 3.075664 14 C 3.569457 3.891440 4.490539 2.508737 2.642763 15 H 4.445407 4.593789 5.428364 3.488947 3.713570 16 H 3.865690 4.435236 4.659811 2.767838 2.455804 6 7 8 9 10 6 H 0.000000 7 C 3.452258 0.000000 8 H 3.843657 1.075059 0.000000 9 C 4.439080 1.316364 2.073634 0.000000 10 H 5.389131 2.091334 2.417922 1.073489 0.000000 11 H 4.570846 2.094473 3.043640 1.074959 1.824452 12 C 2.129047 3.093619 2.828484 4.342932 5.010760 13 H 2.518708 3.558328 3.245941 4.868548 5.553767 14 C 3.206805 3.696715 3.174744 4.830299 5.284501 15 H 4.107111 4.488834 3.789471 5.642261 5.995262 16 H 3.526280 3.808759 3.375061 4.741037 5.112724 11 12 13 14 15 11 H 0.000000 12 C 4.942779 0.000000 13 H 5.466348 1.077196 0.000000 14 C 5.557197 1.316496 2.072893 0.000000 15 H 6.450626 2.091842 2.415594 1.073503 0.000000 16 H 5.431779 2.092269 3.042079 1.074336 1.825338 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 -0.702878 0.955695 -0.260371 2 1 0 -0.540367 1.317299 -1.272623 3 1 0 -1.362767 1.658751 0.235756 4 6 0 0.662435 0.920006 0.478627 5 1 0 0.523642 0.492990 1.464889 6 1 0 1.012959 1.940821 0.603967 7 6 0 -1.349556 -0.406467 -0.305345 8 1 0 -0.761805 -1.185220 -0.756836 9 6 0 -2.543792 -0.680555 0.175789 10 1 0 -2.960111 -1.668791 0.126316 11 1 0 -3.158070 0.071577 0.636763 12 6 0 1.696459 0.133966 -0.290988 13 1 0 1.947819 0.529412 -1.260932 14 6 0 2.277747 -0.968261 0.133703 15 1 0 3.003710 -1.490295 -0.460323 16 1 0 2.052509 -1.392845 1.094533 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0297531 1.9279438 1.6569799 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 217.6586676485 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) = -231.692655085 A.U. after 10 cycles Convg = 0.6537D-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 -0.000096563 0.000297855 -0.000243813 2 1 -0.000035698 -0.000090624 -0.000051161 3 1 -0.000046824 0.000039660 -0.000020500 4 6 -0.000358903 -0.000041698 -0.000051326 5 1 0.000040383 0.000027049 -0.000026531 6 1 -0.000045717 -0.000087550 -0.000000502 7 6 0.000447021 -0.000123345 0.000239929 8 1 -0.000060908 -0.000099062 -0.000004076 9 6 0.000116306 -0.000008147 -0.000063094 10 1 -0.000025124 0.000025243 0.000021969 11 1 -0.000125608 0.000110988 0.000004357 12 6 0.000287585 0.000066866 0.000162146 13 1 -0.000013452 -0.000092176 0.000020072 14 6 -0.000009677 -0.000065182 -0.000146703 15 1 -0.000101180 -0.000031482 0.000099280 16 1 0.000028358 0.000071606 0.000059952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447021 RMS 0.000131687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000376029 RMS 0.000102392 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Trust test= 5.12D-01 RLast= 7.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00252 0.00367 0.01779 0.01899 Eigenvalues --- 0.03117 0.03214 0.03312 0.03547 0.04325 Eigenvalues --- 0.04618 0.05475 0.05570 0.08883 0.09274 Eigenvalues --- 0.12770 0.12900 0.15676 0.15999 0.16008 Eigenvalues --- 0.16017 0.16110 0.16253 0.19509 0.22036 Eigenvalues --- 0.22966 0.24175 0.28436 0.31394 0.33373 Eigenvalues --- 0.34993 0.35146 0.35465 0.35668 0.36320 Eigenvalues --- 0.36394 0.36773 0.36795 0.36847 0.37711 Eigenvalues --- 0.62875 0.633181000.000001000.000001000.00000 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=-4.98583263D-06. Quartic linear search produced a step of -0.32657. Iteration 1 RMS(Cart)= 0.01060851 RMS(Int)= 0.00006138 Iteration 2 RMS(Cart)= 0.00009153 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 0.00009 0.00017 -0.00007 0.00010 2.05445 R2 2.04918 -0.00006 0.00014 -0.00013 0.00000 2.04919 R3 2.93454 0.00017 -0.00101 0.00123 0.00021 2.93475 R4 2.85073 0.00006 -0.00012 0.00029 0.00017 2.85090 R5 2.04782 -0.00001 0.00007 -0.00010 -0.00003 2.04779 R6 2.05333 0.00010 0.00022 -0.00002 0.00020 2.05352 R7 2.85303 -0.00027 0.00025 -0.00079 -0.00054 2.85249 R8 2.03157 -0.00004 0.00022 -0.00020 0.00001 2.03158 R9 2.48757 -0.00001 -0.00001 -0.00010 -0.00011 2.48746 R10 2.02860 0.00001 -0.00001 0.00000 0.00000 2.02860 R11 2.03138 -0.00012 -0.00011 -0.00013 -0.00024 2.03114 R12 2.03561 0.00003 0.00000 0.00007 0.00007 2.03568 R13 2.48782 0.00001 0.00001 -0.00004 -0.00003 2.48779 R14 2.02863 -0.00003 0.00002 -0.00010 -0.00008 2.02855 R15 2.03020 0.00009 -0.00003 0.00022 0.00019 2.03039 A1 1.87688 0.00005 -0.00066 0.00038 -0.00028 1.87660 A2 1.89581 -0.00008 0.00032 -0.00003 0.00029 1.89610 A3 1.91418 -0.00004 -0.00040 0.00096 0.00057 1.91475 A4 1.90944 -0.00018 -0.00043 -0.00085 -0.00128 1.90816 A5 1.91581 -0.00014 -0.00072 0.00021 -0.00052 1.91529 A6 1.95016 0.00038 0.00180 -0.00064 0.00117 1.95133 A7 1.90664 -0.00009 0.00071 -0.00125 -0.00054 1.90610 A8 1.89329 -0.00004 0.00009 -0.00036 -0.00027 1.89302 A9 1.95147 0.00019 0.00123 -0.00041 0.00081 1.95228 A10 1.88235 0.00005 -0.00075 0.00096 0.00021 1.88255 A11 1.92464 -0.00003 -0.00045 0.00051 0.00006 1.92469 A12 1.90391 -0.00008 -0.00090 0.00060 -0.00029 1.90362 A13 2.01778 -0.00025 -0.00112 0.00036 -0.00076 2.01702 A14 2.17247 0.00028 0.00181 -0.00099 0.00082 2.17329 A15 2.09285 -0.00003 -0.00068 0.00060 -0.00008 2.09277 A16 2.12548 0.00000 -0.00049 0.00042 -0.00007 2.12541 A17 2.12878 -0.00001 0.00038 -0.00045 -0.00007 2.12871 A18 2.02892 0.00002 0.00012 0.00003 0.00015 2.02907 A19 2.01274 -0.00008 0.00001 -0.00032 -0.00032 2.01242 A20 2.18202 0.00003 -0.00004 0.00019 0.00015 2.18217 A21 2.08840 0.00005 0.00004 0.00015 0.00019 2.08859 A22 2.12614 0.00006 -0.00007 0.00038 0.00031 2.12645 A23 2.12565 -0.00002 0.00013 -0.00025 -0.00012 2.12554 A24 2.03139 -0.00004 -0.00006 -0.00014 -0.00020 2.03119 D1 -3.07022 -0.00007 0.00078 0.00113 0.00191 -3.06831 D2 1.16534 -0.00006 0.00123 0.00088 0.00211 1.16745 D3 -0.93492 -0.00005 0.00153 0.00062 0.00215 -0.93277 D4 1.16890 0.00001 0.00163 0.00116 0.00279 1.17169 D5 -0.87873 0.00003 0.00209 0.00091 0.00300 -0.87573 D6 -2.97899 0.00004 0.00238 0.00066 0.00303 -2.97595 D7 -0.95631 0.00006 0.00165 0.00191 0.00356 -0.95275 D8 -3.00393 0.00008 0.00210 0.00166 0.00376 -3.00017 D9 1.17900 0.00009 0.00239 0.00140 0.00380 1.18279 D10 1.11028 0.00001 -0.00887 -0.00954 -0.01841 1.09188 D11 -2.04526 -0.00001 -0.00762 -0.01255 -0.02017 -2.06543 D12 -3.11447 -0.00003 -0.01033 -0.00837 -0.01871 -3.13318 D13 0.01318 -0.00006 -0.00908 -0.01139 -0.02047 -0.00730 D14 -0.99294 -0.00011 -0.01018 -0.00974 -0.01991 -1.01285 D15 2.13470 -0.00013 -0.00892 -0.01275 -0.02167 2.11303 D16 1.08656 0.00006 0.00319 0.00106 0.00425 1.09081 D17 -2.04583 -0.00004 0.00162 -0.00125 0.00037 -2.04546 D18 -3.07166 0.00005 0.00461 -0.00046 0.00416 -3.06750 D19 0.07914 -0.00004 0.00305 -0.00277 0.00028 0.07942 D20 -1.00749 0.00004 0.00290 0.00137 0.00427 -1.00322 D21 2.14331 -0.00006 0.00133 -0.00094 0.00039 2.14370 D22 -3.13432 0.00005 -0.00156 0.00356 0.00201 -3.13231 D23 0.01098 -0.00009 -0.00272 0.00233 -0.00038 0.01060 D24 -0.00724 0.00002 -0.00025 0.00042 0.00017 -0.00707 D25 3.13806 -0.00012 -0.00141 -0.00081 -0.00222 3.13584 D26 3.13471 0.00017 0.00177 0.00295 0.00472 3.13943 D27 -0.00903 0.00008 0.00256 -0.00016 0.00240 -0.00662 D28 0.00269 0.00007 0.00014 0.00055 0.00069 0.00338 D29 -3.14104 -0.00002 0.00093 -0.00256 -0.00163 3.14051 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.036866 0.001800 NO RMS Displacement 0.010606 0.001200 NO Predicted change in Energy=-5.641112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941408 -0.999719 0.162849 2 1 0 0.938297 -1.561243 -0.768074 3 1 0 1.451939 -1.602325 0.905889 4 6 0 -0.528335 -0.769977 0.608827 5 1 0 -0.538661 -0.147715 1.495940 6 1 0 -0.962708 -1.731016 0.870724 7 6 0 1.678219 0.302405 -0.030937 8 1 0 1.245295 0.978505 -0.745942 9 6 0 2.770677 0.645131 0.618475 10 1 0 3.255145 1.588418 0.451513 11 1 0 3.228333 -0.002665 1.343859 12 6 0 -1.354768 -0.136636 -0.484056 13 1 0 -1.458879 -0.723529 -1.381359 14 6 0 -1.927544 1.046337 -0.409064 15 1 0 -2.503905 1.448853 -1.220304 16 1 0 -1.846648 1.659613 0.469435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087169 0.000000 3 H 1.084382 1.751476 0.000000 4 C 1.553004 2.161704 2.168533 0.000000 5 H 2.166483 3.050447 2.535062 1.083645 0.000000 6 H 2.159060 2.515612 2.418330 1.086677 1.754296 7 C 1.508632 2.136361 2.134677 2.535385 2.729197 8 H 2.198094 2.558331 3.071145 2.835198 3.078458 9 C 2.501870 3.185628 2.621591 3.589722 3.514294 10 H 3.483556 4.095796 3.693082 4.461109 4.300924 11 H 2.760240 3.483344 2.430289 3.904048 3.772851 12 C 2.536893 2.714465 3.458005 1.509472 2.141621 13 H 2.867445 2.612343 3.804820 2.197479 3.075259 14 C 3.569918 3.891196 4.490592 2.508562 2.642688 15 H 4.447337 4.594991 5.429465 3.488811 3.713381 16 H 3.865139 4.434102 4.659551 2.767722 2.455805 6 7 8 9 10 6 H 0.000000 7 C 3.452867 0.000000 8 H 3.851024 1.075066 0.000000 9 C 4.432592 1.316306 2.073539 0.000000 10 H 5.383741 2.091240 2.417724 1.073487 0.000000 11 H 4.558056 2.094274 3.043419 1.074835 1.824430 12 C 2.128659 3.097916 2.841205 4.341202 5.010230 13 H 2.516564 3.566170 3.257795 4.874599 5.561164 14 C 3.206626 3.701073 3.191393 4.825980 5.281544 15 H 4.106002 4.496565 3.808247 5.643429 5.998426 16 H 3.526861 3.810128 3.391336 4.729807 5.102322 11 12 13 14 15 11 H 0.000000 12 C 4.935994 0.000000 13 H 5.469590 1.077235 0.000000 14 C 5.545828 1.316481 2.073024 0.000000 15 H 6.445183 2.091973 2.416042 1.073463 0.000000 16 H 5.411397 2.092272 3.042231 1.074435 1.825273 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 -0.702408 0.956952 -0.262570 2 1 0 -0.535728 1.322877 -1.272645 3 1 0 -1.362204 1.659472 0.234441 4 6 0 0.659983 0.916428 0.481789 5 1 0 0.516537 0.483334 1.464713 6 1 0 1.009883 1.936587 0.614879 7 6 0 -1.352880 -0.403230 -0.315119 8 1 0 -0.772619 -1.177196 -0.784202 9 6 0 -2.540067 -0.681993 0.180403 10 1 0 -2.957821 -1.669349 0.125780 11 1 0 -3.145820 0.064714 0.660781 12 6 0 1.697699 0.135558 -0.287557 13 1 0 1.956320 0.539543 -1.252102 14 6 0 2.277118 -0.969296 0.132790 15 1 0 3.009193 -1.485227 -0.458990 16 1 0 2.045595 -1.401275 1.088929 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0171068 1.9282490 1.6582989 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 217.6440923491 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) = -231.692660908 A.U. after 9 cycles Convg = 0.9461D-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 0.000140395 0.000031902 -0.000050562 2 1 -0.000011069 -0.000012886 -0.000006336 3 1 0.000000973 0.000020852 -0.000001528 4 6 -0.000142085 0.000100716 -0.000054522 5 1 0.000026831 0.000005476 -0.000011764 6 1 -0.000015465 -0.000019152 -0.000021266 7 6 -0.000014594 -0.000083844 0.000048230 8 1 -0.000033427 -0.000025253 -0.000016970 9 6 0.000009094 0.000019343 0.000038924 10 1 -0.000003097 0.000000599 -0.000002189 11 1 -0.000010300 0.000004617 -0.000023329 12 6 0.000020447 -0.000029385 0.000110010 13 1 0.000041970 -0.000004752 -0.000015101 14 6 -0.000075141 -0.000061301 0.000004479 15 1 0.000022475 0.000018497 0.000003185 16 1 0.000042993 0.000034570 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142085 RMS 0.000046164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120006 RMS 0.000030434 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 1.03D+00 RLast= 5.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00178 0.00268 0.00375 0.01797 0.01913 Eigenvalues --- 0.03123 0.03208 0.03340 0.03804 0.04285 Eigenvalues --- 0.04617 0.05481 0.05548 0.08830 0.09300 Eigenvalues --- 0.12755 0.12958 0.15690 0.15867 0.16001 Eigenvalues --- 0.16015 0.16103 0.16165 0.19588 0.22049 Eigenvalues --- 0.23228 0.24004 0.27902 0.31857 0.33018 Eigenvalues --- 0.34994 0.35147 0.35443 0.35600 0.36358 Eigenvalues --- 0.36391 0.36740 0.36781 0.36825 0.37485 Eigenvalues --- 0.62875 0.633561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.74764166D-07. Quartic linear search produced a step of 0.03859. Iteration 1 RMS(Cart)= 0.00294344 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00001 0.00000 0.00000 0.00000 2.05445 R2 2.04919 -0.00001 0.00000 -0.00004 -0.00004 2.04915 R3 2.93475 0.00008 0.00001 0.00040 0.00041 2.93516 R4 2.85090 -0.00010 0.00001 -0.00024 -0.00023 2.85067 R5 2.04779 -0.00001 0.00000 -0.00003 -0.00003 2.04776 R6 2.05352 0.00002 0.00001 0.00004 0.00005 2.05357 R7 2.85249 -0.00012 -0.00002 -0.00038 -0.00040 2.85209 R8 2.03158 0.00001 0.00000 0.00001 0.00001 2.03159 R9 2.48746 0.00001 0.00000 0.00001 0.00001 2.48747 R10 2.02860 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03114 -0.00002 -0.00001 -0.00005 -0.00006 2.03108 R12 2.03568 0.00001 0.00000 0.00003 0.00004 2.03572 R13 2.48779 0.00000 0.00000 -0.00001 -0.00001 2.48777 R14 2.02855 -0.00001 0.00000 -0.00002 -0.00002 2.02853 R15 2.03039 0.00002 0.00001 0.00005 0.00006 2.03044 A1 1.87660 -0.00001 -0.00001 0.00016 0.00015 1.87675 A2 1.89610 0.00002 0.00001 0.00003 0.00004 1.89615 A3 1.91475 0.00003 0.00002 0.00028 0.00030 1.91504 A4 1.90816 0.00002 -0.00005 -0.00001 -0.00006 1.90810 A5 1.91529 0.00002 -0.00002 0.00004 0.00002 1.91532 A6 1.95133 -0.00009 0.00005 -0.00048 -0.00044 1.95089 A7 1.90610 -0.00003 -0.00002 -0.00029 -0.00032 1.90578 A8 1.89302 0.00000 -0.00001 0.00000 -0.00001 1.89301 A9 1.95228 0.00003 0.00003 0.00010 0.00013 1.95241 A10 1.88255 0.00002 0.00001 0.00023 0.00024 1.88280 A11 1.92469 0.00000 0.00000 0.00004 0.00004 1.92473 A12 1.90362 -0.00001 -0.00001 -0.00007 -0.00009 1.90353 A13 2.01702 -0.00007 -0.00003 -0.00027 -0.00030 2.01672 A14 2.17329 0.00005 0.00003 0.00012 0.00015 2.17344 A15 2.09277 0.00002 0.00000 0.00014 0.00014 2.09291 A16 2.12541 0.00000 0.00000 0.00003 0.00003 2.12544 A17 2.12871 -0.00001 0.00000 -0.00008 -0.00008 2.12863 A18 2.02907 0.00001 0.00001 0.00004 0.00005 2.02912 A19 2.01242 -0.00002 -0.00001 -0.00012 -0.00013 2.01228 A20 2.18217 0.00000 0.00001 0.00002 0.00002 2.18219 A21 2.08859 0.00002 0.00001 0.00010 0.00011 2.08870 A22 2.12645 0.00002 0.00001 0.00011 0.00012 2.12657 A23 2.12554 -0.00001 0.00000 -0.00004 -0.00005 2.12549 A24 2.03119 -0.00001 -0.00001 -0.00006 -0.00007 2.03113 D1 -3.06831 0.00000 0.00007 -0.00175 -0.00168 -3.06999 D2 1.16745 0.00000 0.00008 -0.00187 -0.00179 1.16566 D3 -0.93277 0.00000 0.00008 -0.00185 -0.00176 -0.93453 D4 1.17169 -0.00001 0.00011 -0.00196 -0.00185 1.16984 D5 -0.87573 -0.00002 0.00012 -0.00208 -0.00196 -0.87770 D6 -2.97595 -0.00002 0.00012 -0.00205 -0.00194 -2.97789 D7 -0.95275 0.00000 0.00014 -0.00169 -0.00156 -0.95431 D8 -3.00017 0.00000 0.00015 -0.00181 -0.00167 -3.00184 D9 1.18279 0.00000 0.00015 -0.00179 -0.00164 1.18115 D10 1.09188 -0.00001 -0.00071 -0.00350 -0.00421 1.08767 D11 -2.06543 -0.00002 -0.00078 -0.00383 -0.00460 -2.07003 D12 -3.13318 0.00001 -0.00072 -0.00311 -0.00383 -3.13701 D13 -0.00730 0.00000 -0.00079 -0.00344 -0.00423 -0.01153 D14 -1.01285 0.00000 -0.00077 -0.00341 -0.00418 -1.01703 D15 2.11303 -0.00001 -0.00084 -0.00374 -0.00458 2.10845 D16 1.09081 0.00000 0.00016 -0.00113 -0.00096 1.08984 D17 -2.04546 0.00002 0.00001 -0.00025 -0.00024 -2.04570 D18 -3.06750 -0.00002 0.00016 -0.00141 -0.00125 -3.06874 D19 0.07942 0.00000 0.00001 -0.00053 -0.00052 0.07889 D20 -1.00322 -0.00001 0.00016 -0.00115 -0.00098 -1.00420 D21 2.14370 0.00001 0.00001 -0.00027 -0.00026 2.14344 D22 -3.13231 0.00000 0.00008 0.00028 0.00036 -3.13196 D23 0.01060 0.00001 -0.00001 0.00068 0.00066 0.01126 D24 -0.00707 0.00000 0.00001 -0.00007 -0.00006 -0.00713 D25 3.13584 0.00000 -0.00009 0.00033 0.00025 3.13608 D26 3.13943 -0.00003 0.00018 -0.00112 -0.00093 3.13850 D27 -0.00662 0.00003 0.00009 0.00086 0.00095 -0.00567 D28 0.00338 -0.00001 0.00003 -0.00021 -0.00018 0.00320 D29 3.14051 0.00005 -0.00006 0.00177 0.00170 -3.14097 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010313 0.001800 NO RMS Displacement 0.002945 0.001200 NO Predicted change in Energy=-3.454544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941728 -1.001117 0.162115 2 1 0 0.938130 -1.563623 -0.768213 3 1 0 1.452479 -1.602876 0.905661 4 6 0 -0.527971 -0.770595 0.608591 5 1 0 -0.537350 -0.148795 1.496016 6 1 0 -0.962973 -1.731521 0.869967 7 6 0 1.678138 0.300888 -0.033036 8 1 0 1.246754 0.974417 -0.751399 9 6 0 2.768046 0.646634 0.619062 10 1 0 3.252086 1.589954 0.451068 11 1 0 3.224036 0.001237 1.347579 12 6 0 -1.354231 -0.136103 -0.483466 13 1 0 -1.458162 -0.722066 -1.381421 14 6 0 -1.926435 1.047074 -0.407455 15 1 0 -2.502095 1.450937 -1.218507 16 1 0 -1.844317 1.659993 0.471214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087169 0.000000 3 H 1.084362 1.751556 0.000000 4 C 1.553222 2.161929 2.168669 0.000000 5 H 2.166430 3.050494 2.534223 1.083626 0.000000 6 H 2.159266 2.515157 2.419138 1.086702 1.754455 7 C 1.508509 2.136468 2.134570 2.535089 2.729212 8 H 2.197791 2.556791 3.070930 2.836246 3.081478 9 C 2.501863 3.187218 2.621670 3.587810 3.511039 10 H 3.483518 4.097083 3.693157 4.459354 4.298254 11 H 2.760248 3.485790 2.430408 3.901204 3.767302 12 C 2.537017 2.715477 3.458138 1.509262 2.141450 13 H 2.867027 2.612749 3.805049 2.197216 3.075090 14 C 3.570134 3.892508 4.490386 2.508380 2.642511 15 H 4.447314 4.596247 5.429228 3.488646 3.713220 16 H 3.865113 4.435075 4.658747 2.767561 2.455625 6 7 8 9 10 6 H 0.000000 7 C 3.452761 0.000000 8 H 3.851470 1.075072 0.000000 9 C 4.431599 1.316310 2.073628 0.000000 10 H 5.382787 2.091259 2.417886 1.073485 0.000000 11 H 4.556491 2.094204 3.043425 1.074803 1.824429 12 C 2.128431 3.096629 2.840804 4.338366 5.007074 13 H 2.516537 3.563840 3.254467 4.871972 5.557868 14 C 3.206346 3.699990 3.192602 4.822058 5.277203 15 H 4.105929 4.494697 3.807772 5.638967 5.993113 16 H 3.526774 3.809084 3.394042 4.724685 5.096925 11 12 13 14 15 11 H 0.000000 12 C 4.932760 0.000000 13 H 5.467503 1.077255 0.000000 14 C 5.540873 1.316473 2.073100 0.000000 15 H 6.440109 2.092026 2.416253 1.073450 0.000000 16 H 5.404415 2.092262 3.042298 1.074464 1.825249 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 -0.702794 0.958256 -0.262579 2 1 0 -0.535995 1.326225 -1.271892 3 1 0 -1.362847 1.659522 0.235815 4 6 0 0.659621 0.916502 0.482122 5 1 0 0.515392 0.482950 1.464709 6 1 0 1.010177 1.936397 0.615713 7 6 0 -1.352507 -0.402058 -0.317512 8 1 0 -0.773203 -1.173792 -0.791446 9 6 0 -2.537511 -0.683635 0.181642 10 1 0 -2.954572 -1.671184 0.125289 11 1 0 -3.142141 0.060959 0.666622 12 6 0 1.696964 0.135448 -0.287130 13 1 0 1.955346 0.539284 -1.251822 14 6 0 2.275804 -0.969777 0.133019 15 1 0 3.007126 -1.486433 -0.459037 16 1 0 2.043253 -1.402345 1.088675 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0061326 1.9304012 1.6597420 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 217.6646301204 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) = -231.692661193 A.U. after 9 cycles Convg = 0.2516D-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 0.000033223 0.000021835 -0.000008261 2 1 -0.000000180 0.000001536 -0.000000419 3 1 -0.000013116 -0.000001174 0.000007200 4 6 -0.000031533 0.000012896 -0.000000099 5 1 0.000009126 -0.000003367 0.000003749 6 1 0.000006625 -0.000006595 0.000004563 7 6 -0.000002760 -0.000035939 -0.000004039 8 1 -0.000007369 0.000006203 0.000007723 9 6 0.000002455 0.000002865 -0.000006511 10 1 -0.000006549 0.000002212 0.000001592 11 1 -0.000001714 -0.000002058 0.000002545 12 6 0.000020536 0.000007106 -0.000004788 13 1 -0.000015162 -0.000004747 0.000001771 14 6 0.000040847 0.000016710 -0.000021888 15 1 -0.000017918 -0.000008019 0.000007493 16 1 -0.000016512 -0.000009461 0.000009369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040847 RMS 0.000013626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031009 RMS 0.000007576 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 8.22D-01 RLast= 1.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00272 0.00375 0.01770 0.01915 Eigenvalues --- 0.03103 0.03217 0.03404 0.04186 0.04369 Eigenvalues --- 0.04656 0.05454 0.05564 0.08725 0.09305 Eigenvalues --- 0.12730 0.12992 0.15581 0.15852 0.16001 Eigenvalues --- 0.16016 0.16132 0.16200 0.19830 0.22002 Eigenvalues --- 0.22487 0.23977 0.27519 0.31299 0.32965 Eigenvalues --- 0.34994 0.35139 0.35431 0.35596 0.36346 Eigenvalues --- 0.36391 0.36725 0.36782 0.36828 0.37500 Eigenvalues --- 0.62877 0.634031000.000001000.000001000.00000 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=-4.82397575D-08. Quartic linear search produced a step of -0.15082. Iteration 1 RMS(Cart)= 0.00045696 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R2 2.04915 0.00000 0.00001 -0.00001 -0.00001 2.04914 R3 2.93516 0.00000 -0.00006 0.00011 0.00005 2.93522 R4 2.85067 -0.00003 0.00004 -0.00016 -0.00012 2.85054 R5 2.04776 0.00000 0.00001 0.00000 0.00000 2.04776 R6 2.05357 0.00000 -0.00001 0.00002 0.00001 2.05358 R7 2.85209 0.00000 0.00006 -0.00009 -0.00003 2.85207 R8 2.03159 0.00000 0.00000 0.00000 0.00000 2.03159 R9 2.48747 -0.00001 0.00000 0.00000 0.00000 2.48746 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03108 0.00000 0.00001 -0.00001 0.00000 2.03108 R12 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R13 2.48777 0.00000 0.00000 -0.00001 0.00000 2.48777 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03044 0.00000 -0.00001 0.00002 0.00001 2.03045 A1 1.87675 0.00000 -0.00002 0.00007 0.00005 1.87680 A2 1.89615 0.00000 -0.00001 0.00002 0.00002 1.89617 A3 1.91504 0.00000 -0.00004 0.00010 0.00005 1.91510 A4 1.90810 -0.00001 0.00001 -0.00008 -0.00007 1.90803 A5 1.91532 0.00001 0.00000 0.00004 0.00004 1.91536 A6 1.95089 -0.00001 0.00007 -0.00015 -0.00009 1.95081 A7 1.90578 -0.00001 0.00005 -0.00014 -0.00009 1.90569 A8 1.89301 0.00000 0.00000 -0.00006 -0.00006 1.89295 A9 1.95241 0.00000 -0.00002 0.00005 0.00003 1.95244 A10 1.88280 0.00000 -0.00004 0.00004 0.00001 1.88280 A11 1.92473 0.00001 -0.00001 0.00008 0.00007 1.92480 A12 1.90353 0.00001 0.00001 0.00004 0.00005 1.90358 A13 2.01672 0.00000 0.00004 -0.00012 -0.00007 2.01665 A14 2.17344 0.00001 -0.00002 0.00009 0.00006 2.17351 A15 2.09291 0.00000 -0.00002 0.00003 0.00001 2.09291 A16 2.12544 0.00000 0.00000 -0.00002 -0.00002 2.12542 A17 2.12863 0.00000 0.00001 -0.00002 -0.00001 2.12862 A18 2.02912 0.00000 -0.00001 0.00003 0.00003 2.02914 A19 2.01228 0.00001 0.00002 -0.00001 0.00001 2.01229 A20 2.18219 0.00000 0.00000 0.00001 0.00000 2.18219 A21 2.08870 0.00000 -0.00002 0.00000 -0.00001 2.08869 A22 2.12657 0.00000 -0.00002 0.00004 0.00002 2.12659 A23 2.12549 0.00000 0.00001 -0.00003 -0.00002 2.12547 A24 2.03113 0.00000 0.00001 -0.00001 0.00000 2.03112 D1 -3.06999 0.00000 0.00025 -0.00004 0.00021 -3.06978 D2 1.16566 0.00000 0.00027 0.00002 0.00029 1.16595 D3 -0.93453 0.00000 0.00027 -0.00001 0.00025 -0.93428 D4 1.16984 0.00000 0.00028 -0.00010 0.00018 1.17002 D5 -0.87770 0.00000 0.00030 -0.00004 0.00026 -0.87744 D6 -2.97789 0.00000 0.00029 -0.00007 0.00022 -2.97767 D7 -0.95431 0.00000 0.00023 0.00000 0.00024 -0.95407 D8 -3.00184 0.00000 0.00025 0.00006 0.00031 -3.00152 D9 1.18115 0.00000 0.00025 0.00003 0.00028 1.18143 D10 1.08767 0.00000 0.00063 0.00029 0.00093 1.08860 D11 -2.07003 -0.00001 0.00069 -0.00009 0.00060 -2.06943 D12 -3.13701 0.00001 0.00058 0.00047 0.00105 -3.13596 D13 -0.01153 0.00001 0.00064 0.00008 0.00072 -0.01080 D14 -1.01703 0.00000 0.00063 0.00030 0.00093 -1.01611 D15 2.10845 0.00000 0.00069 -0.00009 0.00060 2.10905 D16 1.08984 0.00001 0.00015 0.00012 0.00027 1.09011 D17 -2.04570 0.00000 0.00004 -0.00011 -0.00008 -2.04578 D18 -3.06874 0.00000 0.00019 0.00003 0.00022 -3.06853 D19 0.07889 -0.00001 0.00008 -0.00021 -0.00013 0.07877 D20 -1.00420 0.00001 0.00015 0.00015 0.00029 -1.00391 D21 2.14344 0.00000 0.00004 -0.00009 -0.00005 2.14339 D22 -3.13196 0.00001 -0.00005 0.00030 0.00025 -3.13171 D23 0.01126 0.00000 -0.00010 0.00024 0.00014 0.01140 D24 -0.00713 0.00000 0.00001 -0.00010 -0.00009 -0.00722 D25 3.13608 -0.00001 -0.00004 -0.00016 -0.00020 3.13589 D26 3.13850 0.00002 0.00014 0.00041 0.00055 3.13905 D27 -0.00567 -0.00001 -0.00014 -0.00002 -0.00016 -0.00584 D28 0.00320 0.00001 0.00003 0.00017 0.00020 0.00339 D29 -3.14097 -0.00002 -0.00026 -0.00026 -0.00052 -3.14149 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-3.337362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941770 -1.001020 0.162164 2 1 0 0.938225 -1.563446 -0.768217 3 1 0 1.452352 -1.602858 0.905756 4 6 0 -0.527975 -0.770418 0.608546 5 1 0 -0.537291 -0.148512 1.495899 6 1 0 -0.962927 -1.731334 0.870070 7 6 0 1.678168 0.300952 -0.032738 8 1 0 1.246299 0.974905 -0.750415 9 6 0 2.768386 0.646402 0.618996 10 1 0 3.252241 1.589869 0.451300 11 1 0 3.224754 0.000646 1.346957 12 6 0 -1.354206 -0.136096 -0.483612 13 1 0 -1.458334 -0.722295 -1.381395 14 6 0 -1.926486 1.047052 -0.407761 15 1 0 -2.502545 1.450598 -1.218687 16 1 0 -1.844566 1.659994 0.470915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087173 0.000000 3 H 1.084358 1.751590 0.000000 4 C 1.553249 2.161970 2.168638 0.000000 5 H 2.166388 3.050477 2.534181 1.083628 0.000000 6 H 2.159249 2.515263 2.418957 1.086710 1.754467 7 C 1.508443 2.136452 2.134540 2.534985 2.728921 8 H 2.197685 2.557040 3.070867 2.835661 3.080452 9 C 2.501844 3.187049 2.621708 3.587964 3.511175 10 H 3.483473 4.096986 3.693189 4.459341 4.298106 11 H 2.760269 3.485478 2.430492 3.901636 3.767945 12 C 2.537050 2.715431 3.458107 1.509248 2.141488 13 H 2.867187 2.612857 3.805069 2.197214 3.075121 14 C 3.570196 3.892454 4.490423 2.508368 2.642567 15 H 4.447526 4.596334 5.429371 3.488642 3.713268 16 H 3.865228 4.435081 4.658859 2.767536 2.455658 6 7 8 9 10 6 H 0.000000 7 C 3.452627 0.000000 8 H 3.851023 1.075073 0.000000 9 C 4.431632 1.316309 2.073632 0.000000 10 H 5.382695 2.091246 2.417872 1.073484 0.000000 11 H 4.556736 2.094199 3.043425 1.074803 1.824442 12 C 2.128459 3.096706 2.840446 4.338642 5.007232 13 H 2.516483 3.564205 3.254791 4.872378 5.558273 14 C 3.206358 3.700113 3.192049 4.822507 5.277485 15 H 4.105853 4.495167 3.807807 5.639728 5.993815 16 H 3.526716 3.809241 3.393294 4.725317 5.097328 11 12 13 14 15 11 H 0.000000 12 C 4.933209 0.000000 13 H 5.467894 1.077259 0.000000 14 C 5.541594 1.316472 2.073094 0.000000 15 H 6.441028 2.092037 2.416261 1.073450 0.000000 16 H 5.405450 2.092252 3.042291 1.074468 1.825251 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 -0.702837 0.958145 -0.262551 2 1 0 -0.536050 1.326000 -1.271912 3 1 0 -1.362790 1.659495 0.235851 4 6 0 0.659612 0.916382 0.482146 5 1 0 0.515314 0.482731 1.464680 6 1 0 1.010039 1.936313 0.615858 7 6 0 -1.352524 -0.402118 -0.317238 8 1 0 -0.772809 -1.174087 -0.790288 9 6 0 -2.537779 -0.683535 0.181405 10 1 0 -2.954665 -1.671178 0.125413 11 1 0 -3.142737 0.061264 0.665659 12 6 0 1.697010 0.135496 -0.287174 13 1 0 1.955571 0.539592 -1.251714 14 6 0 2.275986 -0.969689 0.132887 15 1 0 3.007716 -1.485969 -0.458992 16 1 0 2.043605 -1.402247 1.088594 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077414 1.9301664 1.6595870 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 217.6640787694 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) = -231.692661224 A.U. after 8 cycles Convg = 0.2581D-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 0.000011285 -0.000001337 -0.000003357 2 1 -0.000000979 0.000001321 0.000003675 3 1 -0.000004542 -0.000005904 0.000001874 4 6 -0.000000095 0.000000171 0.000000764 5 1 -0.000000949 -0.000001511 0.000001536 6 1 -0.000000808 0.000002577 -0.000000158 7 6 -0.000005187 0.000001912 0.000003391 8 1 0.000004062 0.000004448 -0.000002828 9 6 -0.000001082 0.000003438 -0.000004643 10 1 -0.000001215 -0.000000560 -0.000000892 11 1 0.000001364 -0.000002096 0.000001422 12 6 -0.000000612 -0.000005549 -0.000002147 13 1 -0.000001457 0.000001830 0.000000157 14 6 -0.000002705 0.000001244 0.000003824 15 1 0.000002726 0.000000417 -0.000001744 16 1 0.000000194 -0.000000401 -0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011285 RMS 0.000003018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006607 RMS 0.000002189 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 Trust test= 9.30D-01 RLast= 2.39D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00199 0.00271 0.00375 0.01795 0.01959 Eigenvalues --- 0.03128 0.03212 0.03401 0.04167 0.04596 Eigenvalues --- 0.04814 0.05470 0.05562 0.08421 0.09397 Eigenvalues --- 0.12652 0.12822 0.15728 0.15919 0.15997 Eigenvalues --- 0.16018 0.16166 0.16211 0.19762 0.21789 Eigenvalues --- 0.22187 0.24016 0.27439 0.31766 0.33016 Eigenvalues --- 0.34996 0.35134 0.35466 0.35613 0.36331 Eigenvalues --- 0.36410 0.36730 0.36786 0.36827 0.37535 Eigenvalues --- 0.62890 0.633981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.06518. Iteration 1 RMS(Cart)= 0.00009814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R2 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R3 2.93522 0.00000 0.00000 0.00002 0.00002 2.93523 R4 2.85054 0.00001 0.00001 0.00001 0.00002 2.85056 R5 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R6 2.05358 0.00000 0.00000 0.00000 -0.00001 2.05358 R7 2.85207 0.00000 0.00000 0.00000 0.00000 2.85207 R8 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R9 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87679 A2 1.89617 0.00000 0.00000 -0.00002 -0.00002 1.89614 A3 1.91510 0.00000 0.00000 0.00000 -0.00001 1.91509 A4 1.90803 0.00000 0.00000 -0.00004 -0.00003 1.90800 A5 1.91536 0.00001 0.00000 0.00007 0.00006 1.91542 A6 1.95081 0.00000 0.00001 0.00000 0.00000 1.95081 A7 1.90569 0.00000 0.00001 0.00000 0.00001 1.90570 A8 1.89295 0.00000 0.00000 0.00000 0.00001 1.89296 A9 1.95244 0.00000 0.00000 0.00000 -0.00001 1.95244 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.92480 0.00000 0.00000 0.00001 0.00001 1.92481 A12 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A13 2.01665 0.00000 0.00000 0.00002 0.00003 2.01668 A14 2.17351 0.00000 0.00000 0.00002 0.00001 2.17352 A15 2.09291 -0.00001 0.00000 -0.00004 -0.00004 2.09288 A16 2.12542 0.00000 0.00000 -0.00001 -0.00001 2.12541 A17 2.12862 0.00000 0.00000 0.00000 0.00000 2.12863 A18 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 A19 2.01229 0.00000 0.00000 0.00002 0.00002 2.01231 A20 2.18219 0.00000 0.00000 -0.00001 -0.00001 2.18218 A21 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A22 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A23 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A24 2.03112 0.00000 0.00000 0.00000 0.00001 2.03113 D1 -3.06978 0.00000 -0.00001 -0.00008 -0.00010 -3.06988 D2 1.16595 0.00000 -0.00002 -0.00007 -0.00009 1.16587 D3 -0.93428 0.00000 -0.00002 -0.00007 -0.00009 -0.93436 D4 1.17002 0.00000 -0.00001 -0.00004 -0.00006 1.16996 D5 -0.87744 0.00000 -0.00002 -0.00003 -0.00005 -0.87748 D6 -2.97767 0.00000 -0.00001 -0.00003 -0.00005 -2.97771 D7 -0.95407 0.00000 -0.00002 -0.00010 -0.00012 -0.95419 D8 -3.00152 0.00000 -0.00002 -0.00009 -0.00011 -3.00163 D9 1.18143 0.00000 -0.00002 -0.00009 -0.00011 1.18132 D10 1.08860 0.00000 -0.00006 0.00004 -0.00002 1.08858 D11 -2.06943 0.00000 -0.00004 0.00010 0.00006 -2.06936 D12 -3.13596 0.00000 -0.00007 0.00007 0.00000 -3.13596 D13 -0.01080 0.00000 -0.00005 0.00013 0.00009 -0.01072 D14 -1.01611 0.00000 -0.00006 0.00007 0.00001 -1.01610 D15 2.10905 0.00000 -0.00004 0.00013 0.00009 2.10915 D16 1.09011 0.00000 -0.00002 0.00012 0.00010 1.09021 D17 -2.04578 0.00000 0.00001 0.00012 0.00013 -2.04565 D18 -3.06853 0.00000 -0.00001 0.00013 0.00011 -3.06842 D19 0.07877 0.00000 0.00001 0.00013 0.00014 0.07890 D20 -1.00391 0.00000 -0.00002 0.00012 0.00010 -1.00381 D21 2.14339 0.00000 0.00000 0.00012 0.00012 2.14351 D22 -3.13171 0.00000 -0.00002 -0.00003 -0.00004 -3.13175 D23 0.01140 0.00000 -0.00001 -0.00003 -0.00004 0.01136 D24 -0.00722 0.00000 0.00001 0.00004 0.00005 -0.00717 D25 3.13589 0.00000 0.00001 0.00003 0.00005 3.13593 D26 3.13905 0.00000 -0.00004 -0.00003 -0.00006 3.13898 D27 -0.00584 0.00000 0.00001 -0.00005 -0.00004 -0.00587 D28 0.00339 0.00000 -0.00001 -0.00003 -0.00004 0.00335 D29 -3.14149 0.00000 0.00003 -0.00005 -0.00001 -3.14151 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.535546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5329 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6423 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7269 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3219 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.742 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7729 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1882 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4581 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.8666 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8766 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.283 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.0671 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5455 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.5327 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9151 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.7775 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.9611 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2614 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.296 -DE/DX = 0.0 ! ! A20 A(4,12,14) 125.0303 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6729 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8447 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3748 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.8853 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.8043 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -53.5301 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0371 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.2734 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -170.6077 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -54.6642 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -171.9747 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 67.6909 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 62.372 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -118.5695 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -179.6775 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -0.619 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2186 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 120.8399 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 62.4586 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -117.2145 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -175.8138 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 4.5131 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -57.5197 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 122.8072 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.4336 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 0.6531 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.4136 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.6731 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 179.8543 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -0.3345 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1945 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941770 -1.001020 0.162164 2 1 0 0.938225 -1.563446 -0.768217 3 1 0 1.452352 -1.602858 0.905756 4 6 0 -0.527975 -0.770418 0.608546 5 1 0 -0.537291 -0.148512 1.495899 6 1 0 -0.962927 -1.731334 0.870070 7 6 0 1.678168 0.300952 -0.032738 8 1 0 1.246299 0.974905 -0.750415 9 6 0 2.768386 0.646402 0.618996 10 1 0 3.252241 1.589869 0.451300 11 1 0 3.224754 0.000646 1.346957 12 6 0 -1.354206 -0.136096 -0.483612 13 1 0 -1.458334 -0.722295 -1.381395 14 6 0 -1.926486 1.047052 -0.407761 15 1 0 -2.502545 1.450598 -1.218687 16 1 0 -1.844566 1.659994 0.470915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087173 0.000000 3 H 1.084358 1.751590 0.000000 4 C 1.553249 2.161970 2.168638 0.000000 5 H 2.166388 3.050477 2.534181 1.083628 0.000000 6 H 2.159249 2.515263 2.418957 1.086710 1.754467 7 C 1.508443 2.136452 2.134540 2.534985 2.728921 8 H 2.197685 2.557040 3.070867 2.835661 3.080452 9 C 2.501844 3.187049 2.621708 3.587964 3.511175 10 H 3.483473 4.096986 3.693189 4.459341 4.298106 11 H 2.760269 3.485478 2.430492 3.901636 3.767945 12 C 2.537050 2.715431 3.458107 1.509248 2.141488 13 H 2.867187 2.612857 3.805069 2.197214 3.075121 14 C 3.570196 3.892454 4.490423 2.508368 2.642567 15 H 4.447526 4.596334 5.429371 3.488642 3.713268 16 H 3.865228 4.435081 4.658859 2.767536 2.455658 6 7 8 9 10 6 H 0.000000 7 C 3.452627 0.000000 8 H 3.851023 1.075073 0.000000 9 C 4.431632 1.316309 2.073632 0.000000 10 H 5.382695 2.091246 2.417872 1.073484 0.000000 11 H 4.556736 2.094199 3.043425 1.074803 1.824442 12 C 2.128459 3.096706 2.840446 4.338642 5.007232 13 H 2.516483 3.564205 3.254791 4.872378 5.558273 14 C 3.206358 3.700113 3.192049 4.822507 5.277485 15 H 4.105853 4.495167 3.807807 5.639728 5.993815 16 H 3.526716 3.809241 3.393294 4.725317 5.097328 11 12 13 14 15 11 H 0.000000 12 C 4.933209 0.000000 13 H 5.467894 1.077259 0.000000 14 C 5.541594 1.316472 2.073094 0.000000 15 H 6.441028 2.092037 2.416261 1.073450 0.000000 16 H 5.405450 2.092252 3.042291 1.074468 1.825251 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 -0.702837 0.958145 -0.262551 2 1 0 -0.536050 1.326000 -1.271912 3 1 0 -1.362790 1.659495 0.235851 4 6 0 0.659612 0.916382 0.482146 5 1 0 0.515314 0.482731 1.464680 6 1 0 1.010039 1.936313 0.615858 7 6 0 -1.352524 -0.402118 -0.317238 8 1 0 -0.772809 -1.174087 -0.790288 9 6 0 -2.537779 -0.683535 0.181405 10 1 0 -2.954665 -1.671178 0.125413 11 1 0 -3.142737 0.061264 0.665659 12 6 0 1.697010 0.135496 -0.287174 13 1 0 1.955571 0.539592 -1.251714 14 6 0 2.275986 -0.969689 0.132887 15 1 0 3.007716 -1.485969 -0.458992 16 1 0 2.043605 -1.402247 1.088594 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0077414 1.9301664 1.6595870 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53740 1.59660 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01321 2.08158 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462631 0.383745 0.393966 0.248859 -0.041345 -0.044837 2 H 0.383745 0.514260 -0.023283 -0.048716 0.003157 -0.000457 3 H 0.393966 -0.023283 0.491673 -0.037507 -0.000744 -0.002192 4 C 0.248859 -0.048716 -0.037507 5.455953 0.388729 0.386852 5 H -0.041345 0.003157 -0.000744 0.388729 0.489416 -0.021918 6 H -0.044837 -0.000457 -0.002192 0.386852 -0.021918 0.503821 7 C 0.265654 -0.048369 -0.050615 -0.090471 -0.000314 0.004085 8 H -0.039534 -0.000048 0.002173 -0.001726 0.000339 0.000020 9 C -0.080365 0.000665 0.001973 0.000540 0.000863 -0.000026 10 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 11 H -0.001840 0.000083 0.002397 0.000013 0.000046 -0.000001 12 C -0.091477 -0.001454 0.003525 0.270159 -0.048855 -0.048692 13 H 0.000037 0.001979 -0.000037 -0.040633 0.002209 -0.000654 14 C 0.000615 0.000180 -0.000048 -0.078897 0.001850 0.001059 15 H -0.000071 0.000000 0.000001 0.002579 0.000054 -0.000063 16 H 0.000001 0.000006 0.000000 -0.001786 0.002247 0.000055 7 8 9 10 11 12 1 C 0.265654 -0.039534 -0.080365 0.002671 -0.001840 -0.091477 2 H -0.048369 -0.000048 0.000665 -0.000066 0.000083 -0.001454 3 H -0.050615 0.002173 0.001973 0.000058 0.002397 0.003525 4 C -0.090471 -0.001726 0.000540 -0.000070 0.000013 0.270159 5 H -0.000314 0.000339 0.000863 -0.000011 0.000046 -0.048855 6 H 0.004085 0.000020 -0.000026 0.000001 -0.000001 -0.048692 7 C 5.290716 0.394985 0.544574 -0.051771 -0.054820 -0.000167 8 H 0.394985 0.441877 -0.038965 -0.001941 0.002189 0.004260 9 C 0.544574 -0.038965 5.195727 0.396777 0.399798 0.000198 10 H -0.051771 -0.001941 0.396777 0.467843 -0.021972 0.000001 11 H -0.054820 0.002189 0.399798 -0.021972 0.472546 -0.000001 12 C -0.000167 0.004260 0.000198 0.000001 -0.000001 5.288888 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.397755 14 C 0.000109 0.001673 0.000054 0.000000 0.000000 0.541982 15 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.051577 16 H 0.000066 0.000050 0.000004 0.000000 0.000000 -0.054379 13 14 15 16 1 C 0.000037 0.000615 -0.000071 0.000001 2 H 0.001979 0.000180 0.000000 0.000006 3 H -0.000037 -0.000048 0.000001 0.000000 4 C -0.040633 -0.078897 0.002579 -0.001786 5 H 0.002209 0.001850 0.000054 0.002247 6 H -0.000654 0.001059 -0.000063 0.000055 7 C 0.000154 0.000109 0.000002 0.000066 8 H 0.000078 0.001673 0.000035 0.000050 9 C 0.000000 0.000054 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397755 0.541982 -0.051577 -0.054379 13 H 0.460407 -0.041056 -0.002096 0.002299 14 C -0.041056 5.195644 0.395994 0.399408 15 H -0.002096 0.395994 0.466342 -0.021370 16 H 0.002299 0.399408 -0.021370 0.464955 Mulliken atomic charges: 1 1 C -0.458712 2 H 0.218319 3 H 0.218663 4 C -0.453878 5 H 0.224275 6 H 0.222948 7 C -0.203817 8 H 0.234536 9 C -0.421818 10 H 0.208481 11 H 0.201565 12 C -0.210165 13 H 0.219558 14 C -0.418568 15 H 0.210169 16 H 0.208444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021730 2 H 0.000000 3 H 0.000000 4 C -0.006655 5 H 0.000000 6 H 0.000000 7 C 0.030718 8 H 0.000000 9 C -0.011771 10 H 0.000000 11 H 0.000000 12 C 0.009393 13 H 0.000000 14 C 0.000045 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0515 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4382 ZZ= -39.2186 XY= -0.8900 XZ= -2.1012 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4638 ZZ= -0.3166 XY= -0.8900 XZ= -2.1012 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7477 YYY= -0.4729 ZZZ= -0.0852 XYY= -0.1308 XXY= -4.9271 XXZ= 1.0540 XZZ= 4.0057 YZZ= 0.8152 YYZ= 0.1328 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8383 YYYY= -212.8897 ZZZZ= -90.0094 XXXY= -11.2243 XXXZ= -30.2902 YYYX= 2.8080 YYYZ= 1.4225 ZZZX= -2.5794 ZZZY= -2.9705 XXYY= -148.5294 XXZZ= -145.8741 YYZZ= -50.9589 XXYZ= 1.2986 YYXZ= 0.0221 ZZXY= -3.3536 N-N= 2.176640787694D+02 E-N=-9.735449262020D+02 KE= 2.312810487602D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.9417695776,-1.0010197 587,0.162164401|H,0.9382249032,-1.5634462301,-0.7682170754|H,1.4523523 354,-1.6028583493,0.9057559147|C,-0.5279753462,-0.7704178362,0.6085456 999|H,-0.5372908062,-0.1485123307,1.4958991645|H,-0.9629266102,-1.7313 343406,0.8700699907|C,1.678167937,0.3009521689,-0.0327384811|H,1.24629 89901,0.9749051334,-0.7504150269|C,2.7683861206,0.6464024455,0.6189958 048|H,3.252241394,1.5898694099,0.4512997486|H,3.2247536048,0.000645588 ,1.3469569744|C,-1.3542058425,-0.136096447,-0.4836121572|H,-1.45833447 31,-0.7222950555,-1.3813953521|C,-1.9264857104,1.0470519362,-0.4077613 352|H,-2.5025452898,1.4505983309,-1.2186873079|H,-1.8445661445,1.65999 42653,0.4709154272||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926612 |RMSD=2.581e-009|RMSF=3.018e-006|Thermal=0.|Dipole=-0.0652441,-0.11673 05,-0.0085668|PG=C01 [X(C6H10)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 11:26:16 2011.