Entering Link 1 = C:\G03W\l1.exe PID= 2568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %chk=anti_opt %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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; -------- Anti Opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.34041 B2 1.50841 B3 1.53558 B4 1.50853 B5 1.34053 B6 1.10106 B7 1.10022 B8 1.10359 B9 1.11523 B10 1.1152 B11 1.11529 B12 1.11549 B13 1.10371 B14 1.10112 B15 1.10051 A1 123.91316 A2 110.99443 A3 110.92758 A4 123.91112 A5 121.04984 A6 121.413 A7 119.11223 A8 110.40447 A9 108.36047 A10 110.44998 A11 109.36963 A12 116.98 A13 121.03565 A14 121.38984 D1 -113.71111 D2 -179.93726 D3 -113.12597 D4 179.77695 D5 -0.11665 D6 -179.45351 D7 7.67547 D8 124.84281 D9 -59.71102 D10 58.0649 D11 66.26627 D12 179.68549 D13 -0.12046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 estimate D2E/DX2 ! ! R2 R(1,7) 1.1011 estimate D2E/DX2 ! ! R3 R(1,8) 1.1002 estimate D2E/DX2 ! ! R4 R(2,3) 1.5084 estimate D2E/DX2 ! ! R5 R(2,9) 1.1036 estimate D2E/DX2 ! ! R6 R(3,4) 1.5356 estimate D2E/DX2 ! ! R7 R(3,10) 1.1152 estimate D2E/DX2 ! ! R8 R(3,11) 1.1152 estimate D2E/DX2 ! ! R9 R(4,5) 1.5085 estimate D2E/DX2 ! ! R10 R(4,12) 1.1153 estimate D2E/DX2 ! ! R11 R(4,13) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.3405 estimate D2E/DX2 ! ! R13 R(5,14) 1.1037 estimate D2E/DX2 ! ! R14 R(6,15) 1.1011 estimate D2E/DX2 ! ! R15 R(6,16) 1.1005 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.0498 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.413 estimate D2E/DX2 ! ! A3 A(7,1,8) 117.5371 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.9132 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.1122 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.9725 estimate D2E/DX2 ! ! A7 A(2,3,4) 110.9944 estimate D2E/DX2 ! ! A8 A(2,3,10) 110.4045 estimate D2E/DX2 ! ! A9 A(2,3,11) 108.3605 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.3183 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.4514 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.2377 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.9276 estimate D2E/DX2 ! ! A14 A(3,4,12) 110.45 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.3696 estimate D2E/DX2 ! ! A16 A(5,4,12) 108.4076 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.3927 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.2206 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.9111 estimate D2E/DX2 ! ! A20 A(4,5,14) 116.98 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.1061 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.0357 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.3898 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5742 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.7769 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.3234 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -0.1166 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.5702 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -113.7111 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 7.6755 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 124.8428 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 65.7532 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -172.8603 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -55.6929 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9373 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -59.711 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.0649 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.0409 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 178.2672 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -63.9569 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -59.7255 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 60.5007 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 178.2767 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -113.126 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 66.2663 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 125.4407 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -55.1671 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 8.2728 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -172.335 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.6855 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.1205 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.3054 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.5006 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.340409 3 6 0 1.251808 0.000000 2.182007 4 6 0 1.386729 -1.312621 2.967395 5 6 0 2.638239 -1.310389 3.809642 6 6 0 3.684788 -2.120464 3.596234 7 1 0 -0.943293 -0.003672 -0.567909 8 1 0 0.938964 0.001912 -0.573440 9 1 0 -0.964126 -0.009196 1.877329 10 1 0 2.152445 0.139606 1.539274 11 1 0 1.205943 0.868674 2.879836 12 1 0 0.509285 -1.455747 3.640801 13 1 0 1.399418 -2.170594 2.254631 14 1 0 2.681212 -0.585373 4.640714 15 1 0 4.578097 -2.075022 4.238424 16 1 0 3.685410 -2.851512 2.773625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340409 0.000000 3 C 2.515587 1.508414 0.000000 4 C 3.528657 2.508600 1.535582 0.000000 5 C 4.815682 3.843765 2.507689 1.508530 0.000000 6 C 5.568387 4.812772 3.523606 2.515776 1.340534 7 H 1.101061 2.128731 3.518597 4.431785 5.804983 8 H 1.100223 2.131778 2.773151 3.803420 4.880684 9 H 2.110448 1.103588 2.236801 2.900634 4.289985 10 H 2.649882 2.166115 1.115231 2.175963 2.737344 11 H 3.240733 2.139796 1.115197 2.190525 2.768452 12 H 3.953986 2.769544 2.190575 1.115288 2.140579 13 H 3.428295 2.739644 2.176819 1.115487 2.166261 14 H 5.391455 4.292269 2.903635 2.237090 1.103710 15 H 6.574871 5.801998 4.427049 3.518750 2.128748 16 H 5.422763 4.875190 3.795201 2.773025 2.131891 6 7 8 9 10 6 C 0.000000 7 H 6.575715 0.000000 8 H 5.424962 1.882274 0.000000 9 H 5.387439 2.445333 3.102926 0.000000 10 H 3.418637 3.747578 2.440298 3.138382 0.000000 11 H 3.948778 4.155376 3.570388 2.546542 1.795693 12 H 3.244635 4.683134 4.479868 2.715379 3.108302 13 H 2.650534 4.260349 3.595801 3.224955 2.532945 14 H 2.110595 6.372218 5.528809 4.610506 3.228640 15 H 1.101124 7.607698 6.380515 6.368567 4.251326 16 H 1.100508 6.379728 5.185348 5.522707 3.580558 11 12 13 14 15 11 H 0.000000 12 H 2.543095 0.000000 13 H 3.108933 1.795775 0.000000 14 H 2.718706 2.544532 3.138362 0.000000 15 H 4.677877 4.158832 3.748142 2.445212 0.000000 16 H 4.472005 3.576020 2.441058 3.103196 1.882940 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 -2.785357 0.665970 0.000830 2 6 0 -1.919370 -0.353398 -0.086647 3 6 0 -0.546784 -0.347672 0.538882 4 6 0 0.548386 -0.357661 -0.537461 5 6 0 1.920347 -0.353462 0.089731 6 6 0 2.783026 0.668191 -0.005349 7 1 0 -3.775451 0.612704 -0.477931 8 1 0 -2.534843 1.585682 0.550252 9 1 0 -2.207373 -1.255444 -0.653458 10 1 0 -0.418700 0.550658 1.187217 11 1 0 -0.456164 -1.244625 1.195332 12 1 0 0.456813 -1.265965 -1.178136 13 1 0 0.422087 0.529315 -1.202016 14 1 0 2.210423 -1.249260 0.665560 15 1 0 3.772153 0.622708 0.476348 16 1 0 2.529573 1.582419 -0.563082 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4288915 1.4490988 1.3908444 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 211.9668520551 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) = -231.685244529 A.U. after 11 cycles Convg = 0.6843D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17987 -11.17964 -11.17605 -11.17578 -11.16724 Alpha occ. eigenvalues -- -11.16716 -1.09617 -1.04531 -0.96845 -0.85851 Alpha occ. eigenvalues -- -0.75051 -0.74656 -0.65239 -0.62599 -0.59472 Alpha occ. eigenvalues -- -0.58930 -0.54258 -0.51592 -0.50281 -0.47496 Alpha occ. eigenvalues -- -0.46240 -0.36807 -0.34771 Alpha virt. eigenvalues -- 0.17852 0.19053 0.27280 0.28799 0.29550 Alpha virt. eigenvalues -- 0.29778 0.32849 0.34938 0.35029 0.36113 Alpha virt. eigenvalues -- 0.37713 0.38550 0.44232 0.50987 0.52513 Alpha virt. eigenvalues -- 0.59367 0.59573 0.87525 0.90581 0.94903 Alpha virt. eigenvalues -- 0.96196 0.97814 0.99930 1.01859 1.01966 Alpha virt. eigenvalues -- 1.08804 1.10201 1.10703 1.10922 1.12753 Alpha virt. eigenvalues -- 1.16653 1.18089 1.26245 1.29728 1.31869 Alpha virt. eigenvalues -- 1.34401 1.36305 1.36480 1.38429 1.38685 Alpha virt. eigenvalues -- 1.42361 1.43439 1.61218 1.64500 1.73264 Alpha virt. eigenvalues -- 1.74210 1.80171 1.98595 2.14066 2.22984 Alpha virt. eigenvalues -- 2.51743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203275 0.538443 -0.079657 0.000819 -0.000041 0.000000 2 C 0.538443 5.283268 0.265522 -0.087075 0.005025 -0.000040 3 C -0.079657 0.265522 5.475818 0.221630 -0.087423 0.000778 4 C 0.000819 -0.087075 0.221630 5.475621 0.265745 -0.079745 5 C -0.000041 0.005025 -0.087423 0.265745 5.283488 0.538191 6 C 0.000000 -0.000040 0.000778 -0.079745 0.538191 5.203579 7 H 0.392085 -0.049920 0.002460 -0.000069 0.000001 0.000000 8 H 0.396237 -0.053022 -0.001375 0.000072 -0.000003 0.000000 9 H -0.038785 0.394696 -0.037858 0.000183 -0.000061 0.000000 10 H 0.001359 -0.045791 0.389252 -0.043411 -0.000021 0.001006 11 H 0.001019 -0.049340 0.384621 -0.047337 0.000515 0.000173 12 H 0.000169 0.000515 -0.047320 0.384631 -0.049153 0.001063 13 H 0.000972 -0.000017 -0.043303 0.389267 -0.045789 0.001345 14 H 0.000000 -0.000061 0.000215 -0.037822 0.394707 -0.038812 15 H 0.000000 0.000001 -0.000069 0.002456 -0.049922 0.392090 16 H 0.000000 -0.000003 0.000075 -0.001374 -0.053047 0.396218 7 8 9 10 11 12 1 C 0.392085 0.396237 -0.038785 0.001359 0.001019 0.000169 2 C -0.049920 -0.053022 0.394696 -0.045791 -0.049340 0.000515 3 C 0.002460 -0.001375 -0.037858 0.389252 0.384621 -0.047320 4 C -0.000069 0.000072 0.000183 -0.043411 -0.047337 0.384631 5 C 0.000001 -0.000003 -0.000061 -0.000021 0.000515 -0.049153 6 C 0.000000 0.000000 0.000000 0.001006 0.000173 0.001063 7 H 0.471123 -0.019931 -0.001790 0.000066 -0.000061 0.000001 8 H -0.019931 0.470422 0.002016 0.002147 0.000047 0.000002 9 H -0.001790 0.002016 0.461179 0.001872 -0.000597 0.001248 10 H 0.000066 0.002147 0.001872 0.490686 -0.021271 0.002813 11 H -0.000061 0.000047 -0.000597 -0.021271 0.516535 -0.001137 12 H 0.000001 0.000002 0.001248 0.002813 -0.001137 0.516533 13 H -0.000011 0.000069 0.000218 -0.000819 0.002808 -0.021314 14 H 0.000000 0.000000 0.000002 0.000216 0.001231 -0.000631 15 H 0.000000 0.000000 0.000000 -0.000012 0.000001 -0.000061 16 H 0.000000 0.000000 0.000000 0.000072 0.000002 0.000046 13 14 15 16 1 C 0.000972 0.000000 0.000000 0.000000 2 C -0.000017 -0.000061 0.000001 -0.000003 3 C -0.043303 0.000215 -0.000069 0.000075 4 C 0.389267 -0.037822 0.002456 -0.001374 5 C -0.045789 0.394707 -0.049922 -0.053047 6 C 0.001345 -0.038812 0.392090 0.396218 7 H -0.000011 0.000000 0.000000 0.000000 8 H 0.000069 0.000000 0.000000 0.000000 9 H 0.000218 0.000002 0.000000 0.000000 10 H -0.000819 0.000216 -0.000012 0.000072 11 H 0.002808 0.001231 0.000001 0.000002 12 H -0.021314 -0.000631 -0.000061 0.000046 13 H 0.490732 0.001870 0.000066 0.002143 14 H 0.001870 0.461167 -0.001787 0.002015 15 H 0.000066 -0.001787 0.471023 -0.019887 16 H 0.002143 0.002015 -0.019887 0.470442 Mulliken atomic charges: 1 1 C -0.415894 2 C -0.202202 3 C -0.443365 4 C -0.443591 5 C -0.202212 6 C -0.415846 7 H 0.206046 8 H 0.203318 9 H 0.217676 10 H 0.221835 11 H 0.212792 12 H 0.212592 13 H 0.221763 14 H 0.217689 15 H 0.206101 16 H 0.203297 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006529 2 C 0.015474 3 C -0.008738 4 C -0.009235 5 C 0.015477 6 C -0.006449 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 890.5943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2423 Z= 0.0034 Tot= 0.2423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6357 YY= -37.1645 ZZ= -41.0510 XY= 0.0121 XZ= 2.0283 YZ= -0.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3520 YY= 2.1192 ZZ= -1.7673 XY= 0.0121 XZ= 2.0283 YZ= -0.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0664 YYY= -0.1343 ZZZ= 0.0095 XYY= -0.0359 XXY= 3.8739 XXZ= 0.0355 XZZ= 0.0563 YZZ= -0.8334 YYZ= -0.0025 XYZ= -4.8928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -977.0913 YYYY= -131.4476 ZZZZ= -97.0947 XXXY= 0.2263 XXXZ= 45.0605 YYYX= -0.0317 YYYZ= 0.0242 ZZZX= 1.2219 ZZZY= -0.0980 XXYY= -184.7492 XXZZ= -197.9570 YYZZ= -35.7035 XXYZ= -0.0312 YYXZ= -1.9878 ZZXY= 0.0274 N-N= 2.119668520551D+02 E-N=-9.616975549246D+02 KE= 2.307695142135D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003510098 -0.000594216 0.013664249 2 6 -0.013033538 0.001711690 -0.026826938 3 6 0.006539544 0.020472033 -0.004188522 4 6 -0.008346615 -0.019215200 0.006795719 5 6 0.026472337 -0.012120345 0.007039653 6 6 -0.008875635 0.010191982 0.004390618 7 1 0.017860768 -0.000284506 0.008461158 8 1 -0.016442181 0.000541479 0.008636325 9 1 0.017123370 0.000041310 -0.007663981 10 1 -0.016994780 -0.003085740 0.011548223 11 1 0.002999620 -0.015729816 -0.008980843 12 1 0.012125030 0.003918704 -0.013302094 13 1 0.000398168 0.016316075 0.013091015 14 1 -0.002186419 -0.011715188 -0.014598054 15 1 -0.015009089 -0.002059685 -0.012783580 16 1 0.000879518 0.011611424 0.014717052 ------------------------------------------------------------------- Cartesian Forces: Max 0.026826938 RMS 0.011980446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030897840 RMS 0.009232217 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 --- 0.00295 0.00653 0.00655 0.01563 0.01565 Eigenvalues --- 0.02875 0.02875 0.02877 0.02877 0.04243 Eigenvalues --- 0.04248 0.05403 0.05403 0.09128 0.09137 Eigenvalues --- 0.12655 0.12662 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21922 0.21924 Eigenvalues --- 0.22000 0.22000 0.28914 0.31499 0.31510 Eigenvalues --- 0.32026 0.32046 0.32052 0.32056 0.33275 Eigenvalues --- 0.33288 0.33558 0.33565 0.33626 0.33657 Eigenvalues --- 0.57086 0.571131000.000001000.000001000.00000 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=-1.51221251D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03219558 RMS(Int)= 0.00026773 Iteration 2 RMS(Cart)= 0.00044731 RMS(Int)= 0.00008878 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53301 -0.03076 0.00000 -0.05247 -0.05247 2.48054 R2 2.08070 -0.01966 0.00000 -0.05606 -0.05606 2.02464 R3 2.07912 -0.01853 0.00000 -0.05269 -0.05269 2.02643 R4 2.85049 0.00042 0.00000 0.00128 0.00128 2.85177 R5 2.08548 -0.01869 0.00000 -0.05370 -0.05370 2.03178 R6 2.90183 0.00584 0.00000 0.01920 0.01920 2.92103 R7 2.10748 -0.02077 0.00000 -0.06187 -0.06187 2.04561 R8 2.10742 -0.01800 0.00000 -0.05361 -0.05361 2.05381 R9 2.85071 0.00037 0.00000 0.00111 0.00111 2.85182 R10 2.10759 -0.01807 0.00000 -0.05386 -0.05386 2.05373 R11 2.10796 -0.02091 0.00000 -0.06235 -0.06235 2.04562 R12 2.53324 -0.03090 0.00000 -0.05273 -0.05273 2.48051 R13 2.08571 -0.01877 0.00000 -0.05396 -0.05396 2.03175 R14 2.08082 -0.01972 0.00000 -0.05622 -0.05622 2.02460 R15 2.07966 -0.01871 0.00000 -0.05326 -0.05326 2.02640 A1 2.11272 0.00189 0.00000 0.01081 0.01080 2.12352 A2 2.11906 0.00030 0.00000 0.00172 0.00171 2.12077 A3 2.05141 -0.00219 0.00000 -0.01251 -0.01252 2.03889 A4 2.16269 0.00361 0.00000 0.01533 0.01531 2.17801 A5 2.07890 -0.00010 0.00000 0.00205 0.00204 2.08094 A6 2.04156 -0.00351 0.00000 -0.01745 -0.01746 2.02409 A7 1.93722 0.00420 0.00000 0.01942 0.01946 1.95668 A8 1.92692 -0.00190 0.00000 -0.00720 -0.00716 1.91976 A9 1.89125 0.00143 0.00000 0.01907 0.01925 1.91050 A10 1.90796 -0.00071 0.00000 -0.00502 -0.00510 1.90286 A11 1.92774 -0.00403 0.00000 -0.02651 -0.02671 1.90103 A12 1.87165 0.00086 0.00000 -0.00054 -0.00073 1.87092 A13 1.93605 0.00438 0.00000 0.02017 0.02021 1.95627 A14 1.92772 -0.00402 0.00000 -0.02629 -0.02649 1.90123 A15 1.90886 -0.00084 0.00000 -0.00580 -0.00588 1.90298 A16 1.89207 0.00131 0.00000 0.01838 0.01856 1.91063 A17 1.92672 -0.00189 0.00000 -0.00697 -0.00692 1.91980 A18 1.87135 0.00091 0.00000 -0.00028 -0.00047 1.87088 A19 2.16266 0.00357 0.00000 0.01518 0.01517 2.17783 A20 2.04169 -0.00351 0.00000 -0.01744 -0.01745 2.02424 A21 2.07879 -0.00007 0.00000 0.00217 0.00216 2.08095 A22 2.11247 0.00193 0.00000 0.01100 0.01099 2.12346 A23 2.11865 0.00035 0.00000 0.00198 0.00198 2.12063 A24 2.05206 -0.00227 0.00000 -0.01296 -0.01297 2.03909 D1 3.13770 -0.00047 0.00000 -0.01196 -0.01198 3.12572 D2 0.00565 -0.00016 0.00000 -0.00235 -0.00232 0.00333 D3 -0.00204 -0.00066 0.00000 -0.01646 -0.01649 -0.01853 D4 -3.13409 -0.00036 0.00000 -0.00685 -0.00683 -3.14092 D5 -1.98463 -0.00066 0.00000 -0.00349 -0.00341 -1.98804 D6 0.13396 -0.00002 0.00000 -0.00170 -0.00170 0.13226 D7 2.17892 0.00079 0.00000 0.00481 0.00467 2.18359 D8 1.14761 -0.00094 0.00000 -0.01282 -0.01270 1.13491 D9 -3.01698 -0.00030 0.00000 -0.01102 -0.01099 -3.02797 D10 -0.97202 0.00051 0.00000 -0.00452 -0.00462 -0.97664 D11 -3.14050 -0.00112 0.00000 -0.00174 -0.00159 3.14110 D12 -1.04215 0.00074 0.00000 0.01718 0.01711 -1.02505 D13 1.01342 -0.00104 0.00000 -0.00229 -0.00214 1.01128 D14 1.01301 -0.00101 0.00000 -0.00202 -0.00188 1.01113 D15 3.11135 0.00085 0.00000 0.01689 0.01682 3.12817 D16 -1.11626 -0.00093 0.00000 -0.00257 -0.00243 -1.11869 D17 -1.04241 0.00077 0.00000 0.01739 0.01733 -1.02508 D18 1.05594 0.00263 0.00000 0.03631 0.03602 1.09196 D19 3.11151 0.00084 0.00000 0.01684 0.01678 3.12829 D20 -1.97442 -0.00065 0.00000 -0.00442 -0.00433 -1.97875 D21 1.15656 -0.00092 0.00000 -0.01337 -0.01325 1.14331 D22 2.18935 0.00074 0.00000 0.00359 0.00346 2.19281 D23 -0.96285 0.00047 0.00000 -0.00536 -0.00546 -0.96831 D24 0.14439 -0.00006 0.00000 -0.00295 -0.00296 0.14143 D25 -3.00781 -0.00033 0.00000 -0.01191 -0.01188 -3.01969 D26 3.13610 -0.00044 0.00000 -0.01128 -0.01131 3.12479 D27 -0.00210 -0.00072 0.00000 -0.01768 -0.01771 -0.01981 D28 0.00533 -0.00015 0.00000 -0.00204 -0.00202 0.00331 D29 -3.13288 -0.00043 0.00000 -0.00844 -0.00842 -3.14129 Item Value Threshold Converged? Maximum Force 0.030898 0.000450 NO RMS Force 0.009232 0.000300 NO Maximum Displacement 0.110361 0.001800 NO RMS Displacement 0.032147 0.001200 NO Predicted change in Energy=-7.905698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017173 0.012547 0.007825 2 6 0 -0.001178 0.004351 1.320344 3 6 0 1.248551 -0.003228 2.166201 4 6 0 1.402627 -1.317727 2.964744 5 6 0 2.652878 -1.325009 3.809883 6 6 0 3.681399 -2.117811 3.618552 7 1 0 -0.935731 0.003203 -0.543584 8 1 0 0.890012 0.031359 -0.563639 9 1 0 -0.932842 -0.015276 1.856635 10 1 0 2.120534 0.133206 1.539449 11 1 0 1.219641 0.830779 2.862472 12 1 0 0.532822 -1.446277 3.603511 13 1 0 1.418080 -2.150814 2.273714 14 1 0 2.684995 -0.607076 4.609569 15 1 0 4.551900 -2.069973 4.241271 16 1 0 3.688402 -2.846651 2.832025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312643 0.000000 3 C 2.502178 1.509090 0.000000 4 C 3.539609 2.534287 1.545742 0.000000 5 C 4.834653 3.874146 2.533955 1.509119 0.000000 6 C 5.590636 4.831842 3.535468 2.502079 1.312631 7 H 1.071395 2.085094 3.480526 4.418273 5.796113 8 H 1.072338 2.084308 2.753502 3.812125 4.906641 9 H 2.063328 1.075171 2.203283 2.894599 4.288119 10 H 2.632532 2.136884 1.082491 2.156865 2.750391 11 H 3.216865 2.133434 1.086828 2.158708 2.756660 12 H 3.919135 2.757232 2.158823 1.086788 2.133525 13 H 3.445916 2.750989 2.156948 1.082495 2.136935 14 H 5.372308 4.290497 2.897939 2.203393 1.075154 15 H 6.567753 5.793544 4.414687 3.480419 2.085031 16 H 5.466480 4.901672 3.805424 2.753178 2.084206 6 7 8 9 10 6 C 0.000000 7 H 6.568102 0.000000 8 H 5.468226 1.826070 0.000000 9 H 5.368075 2.400291 3.030297 0.000000 10 H 3.438902 3.700903 2.438757 3.073396 0.000000 11 H 3.914855 4.114818 3.533548 2.522043 1.746026 12 H 3.219428 4.632066 4.435778 2.692121 3.045644 13 H 2.632924 4.256452 3.618191 3.203329 2.499867 14 H 2.063311 6.327486 5.512862 4.584498 3.208157 15 H 1.071373 7.570138 6.396263 6.323818 4.250339 16 H 1.072325 6.395233 5.257800 5.506720 3.606731 11 12 13 14 15 11 H 0.000000 12 H 2.491153 0.000000 13 H 3.045638 1.745970 0.000000 14 H 2.695744 2.519575 3.073177 0.000000 15 H 4.628109 4.116882 3.701167 2.400218 0.000000 16 H 4.429356 3.537502 2.439315 3.030212 1.826152 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 -2.796389 0.645147 -0.002881 2 6 0 -1.934594 -0.341473 -0.086069 3 6 0 -0.558830 -0.337643 0.534102 4 6 0 0.560088 -0.346106 -0.532326 5 6 0 1.935620 -0.341578 0.088424 6 6 0 2.794247 0.647234 -0.001088 7 1 0 -3.756473 0.594764 -0.475731 8 1 0 -2.572986 1.539814 0.544450 9 1 0 -2.196600 -1.221687 -0.645147 10 1 0 -0.439262 0.534452 1.164135 11 1 0 -0.445951 -1.211550 1.170294 12 1 0 0.446719 -1.229330 -1.155360 13 1 0 0.441347 0.516517 -1.175425 14 1 0 2.199919 -1.216812 0.654168 15 1 0 3.753960 0.603413 0.473116 16 1 0 2.568475 1.536933 -0.555474 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0126242 1.4373841 1.3850849 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 213.5927600530 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) = -231.692384016 A.U. after 11 cycles Convg = 0.3140D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843104 0.000083318 -0.002289487 2 6 -0.000346763 -0.001282097 0.004557318 3 6 0.001153434 0.004398225 -0.000656098 4 6 -0.001832550 -0.003881470 0.001675598 5 6 -0.002867150 0.003790141 0.000191838 6 6 0.001314799 -0.001814003 -0.000934989 7 1 -0.000804595 0.000095242 -0.001412810 8 1 0.000908605 0.000010901 -0.001843611 9 1 -0.000715600 -0.000107538 0.001806246 10 1 0.000850351 -0.000455558 -0.000884693 11 1 -0.000147009 -0.000033474 0.000497604 12 1 -0.000314938 0.000389834 0.000171241 13 1 0.000485892 -0.000571916 -0.001093121 14 1 -0.001020871 0.001481114 0.000762889 15 1 0.001465825 -0.000604556 0.000459468 16 1 0.001027466 -0.001498162 -0.001007392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557318 RMS 0.001613028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005565629 RMS 0.001301758 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.03D-01 RLast= 2.15D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00295 0.00653 0.00655 0.01575 0.01577 Eigenvalues --- 0.02875 0.02876 0.02877 0.02881 0.04141 Eigenvalues --- 0.04145 0.05442 0.05466 0.09217 0.09246 Eigenvalues --- 0.12774 0.12783 0.15786 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16009 0.21952 0.21956 Eigenvalues --- 0.22000 0.22245 0.28678 0.31491 0.31507 Eigenvalues --- 0.31994 0.32039 0.32052 0.32231 0.33281 Eigenvalues --- 0.33376 0.33561 0.33589 0.33644 0.35490 Eigenvalues --- 0.57099 0.612771000.000001000.000001000.00000 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=-3.38540553D-04. Quartic linear search produced a step of -0.07227. Iteration 1 RMS(Cart)= 0.04332077 RMS(Int)= 0.00046332 Iteration 2 RMS(Cart)= 0.00082340 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48054 0.00554 0.00379 0.00416 0.00795 2.48848 R2 2.02464 0.00142 0.00405 -0.00145 0.00260 2.02724 R3 2.02643 0.00175 0.00381 -0.00022 0.00359 2.03002 R4 2.85177 -0.00037 -0.00009 -0.00096 -0.00105 2.85071 R5 2.03178 0.00152 0.00388 -0.00090 0.00298 2.03476 R6 2.92103 0.00225 -0.00139 0.00906 0.00767 2.92870 R7 2.04561 0.00114 0.00447 -0.00265 0.00182 2.04744 R8 2.05381 0.00030 0.00387 -0.00429 -0.00042 2.05339 R9 2.85182 -0.00037 -0.00008 -0.00098 -0.00106 2.85076 R10 2.05373 0.00031 0.00389 -0.00429 -0.00039 2.05334 R11 2.04562 0.00114 0.00451 -0.00268 0.00183 2.04745 R12 2.48051 0.00557 0.00381 0.00419 0.00800 2.48851 R13 2.03175 0.00153 0.00390 -0.00092 0.00298 2.03473 R14 2.02460 0.00143 0.00406 -0.00143 0.00264 2.02724 R15 2.02640 0.00176 0.00385 -0.00023 0.00362 2.03002 A1 2.12352 0.00035 -0.00078 0.00317 0.00239 2.12591 A2 2.12077 0.00091 -0.00012 0.00547 0.00534 2.12611 A3 2.03889 -0.00127 0.00090 -0.00864 -0.00774 2.03115 A4 2.17801 -0.00048 -0.00111 -0.00049 -0.00159 2.17641 A5 2.08094 0.00147 -0.00015 0.00839 0.00824 2.08918 A6 2.02409 -0.00099 0.00126 -0.00788 -0.00662 2.01747 A7 1.95668 -0.00246 -0.00141 -0.01028 -0.01170 1.94498 A8 1.91976 0.00091 0.00052 0.00408 0.00458 1.92435 A9 1.91050 0.00072 -0.00139 0.00340 0.00195 1.91244 A10 1.90286 0.00054 0.00037 0.00120 0.00158 1.90445 A11 1.90103 0.00041 0.00193 -0.00399 -0.00206 1.89897 A12 1.87092 -0.00001 0.00005 0.00624 0.00630 1.87722 A13 1.95627 -0.00243 -0.00146 -0.01007 -0.01156 1.94471 A14 1.90123 0.00038 0.00191 -0.00418 -0.00227 1.89896 A15 1.90298 0.00053 0.00043 0.00113 0.00157 1.90455 A16 1.91063 0.00072 -0.00134 0.00333 0.00193 1.91255 A17 1.91980 0.00089 0.00050 0.00409 0.00457 1.92437 A18 1.87088 0.00001 0.00003 0.00636 0.00640 1.87728 A19 2.17783 -0.00047 -0.00110 -0.00045 -0.00155 2.17628 A20 2.02424 -0.00100 0.00126 -0.00795 -0.00669 2.01755 A21 2.08095 0.00147 -0.00016 0.00842 0.00827 2.08922 A22 2.12346 0.00036 -0.00079 0.00325 0.00245 2.12592 A23 2.12063 0.00093 -0.00014 0.00559 0.00544 2.12607 A24 2.03909 -0.00129 0.00094 -0.00884 -0.00791 2.03118 D1 3.12572 0.00011 0.00087 0.00176 0.00263 3.12834 D2 0.00333 0.00006 0.00017 0.00081 0.00097 0.00430 D3 -0.01853 0.00004 0.00119 -0.00124 -0.00004 -0.01857 D4 -3.14092 -0.00001 0.00049 -0.00218 -0.00170 3.14057 D5 -1.98804 -0.00019 0.00025 -0.01385 -0.01360 -2.00164 D6 0.13226 -0.00053 0.00012 -0.01641 -0.01629 0.11596 D7 2.18359 0.00042 -0.00034 -0.00440 -0.00472 2.17887 D8 1.13491 -0.00012 0.00092 -0.01277 -0.01186 1.12305 D9 -3.02797 -0.00046 0.00079 -0.01533 -0.01456 -3.04253 D10 -0.97664 0.00049 0.00033 -0.00332 -0.00298 -0.97962 D11 3.14110 0.00038 0.00011 0.06184 0.06193 -3.08016 D12 -1.02505 -0.00003 -0.00124 0.05664 0.05542 -0.96963 D13 1.01128 0.00048 0.00015 0.06254 0.06267 1.07396 D14 1.01113 0.00048 0.00014 0.06264 0.06275 1.07388 D15 3.12817 0.00007 -0.00122 0.05744 0.05624 -3.09878 D16 -1.11869 0.00058 0.00018 0.06334 0.06350 -1.05519 D17 -1.02508 -0.00004 -0.00125 0.05673 0.05549 -0.96959 D18 1.09196 -0.00045 -0.00260 0.05154 0.04898 1.14094 D19 3.12829 0.00007 -0.00121 0.05743 0.05623 -3.09866 D20 -1.97875 -0.00022 0.00031 -0.01716 -0.01684 -1.99560 D21 1.14331 -0.00014 0.00096 -0.01557 -0.01462 1.12869 D22 2.19281 0.00041 -0.00025 -0.00755 -0.00778 2.18503 D23 -0.96831 0.00049 0.00039 -0.00596 -0.00556 -0.97387 D24 0.14143 -0.00055 0.00021 -0.01967 -0.01946 0.12196 D25 -3.01969 -0.00047 0.00086 -0.01808 -0.01724 -3.03693 D26 3.12479 0.00011 0.00082 0.00212 0.00294 3.12773 D27 -0.01981 0.00006 0.00128 -0.00083 0.00045 -0.01936 D28 0.00331 0.00006 0.00015 0.00066 0.00079 0.00411 D29 -3.14129 0.00000 0.00061 -0.00229 -0.00169 3.14020 Item Value Threshold Converged? Maximum Force 0.005566 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.110637 0.001800 NO RMS Displacement 0.043496 0.001200 NO Predicted change in Energy=-2.099956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048144 0.030257 0.014911 2 6 0 0.001083 0.010830 1.330696 3 6 0 1.272512 -0.012130 2.142244 4 6 0 1.414157 -1.335765 2.935857 5 6 0 2.641565 -1.323782 3.812826 6 6 0 3.683205 -2.113857 3.655040 7 1 0 -0.980319 0.034086 -0.516005 8 1 0 0.842821 0.047985 -0.584970 9 1 0 -0.913571 -0.005689 1.898607 10 1 0 2.133008 0.107225 1.494803 11 1 0 1.272042 0.818164 2.843191 12 1 0 0.528645 -1.471961 3.550653 13 1 0 1.458966 -2.164286 2.239124 14 1 0 2.639958 -0.594900 4.605343 15 1 0 4.538702 -2.057115 4.299817 16 1 0 3.720287 -2.853462 2.876837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316849 0.000000 3 C 2.504291 1.508532 0.000000 4 C 3.540658 2.527180 1.549804 0.000000 5 C 4.846866 3.861905 2.526971 1.508559 0.000000 6 C 5.636553 4.845090 3.537972 2.504243 1.316863 7 H 1.072771 2.091410 3.484777 4.418750 5.805224 8 H 1.074239 2.092769 2.761511 3.825886 4.945486 9 H 2.073299 1.076748 2.199627 2.874596 4.247422 10 H 2.636935 2.140404 1.083457 2.162314 2.771217 11 H 3.219139 2.134190 1.086608 2.160600 2.720978 12 H 3.884690 2.721250 2.160569 1.086579 2.134273 13 H 3.469081 2.771606 2.162389 1.083463 2.140450 14 H 5.356191 4.248986 2.876871 2.199694 1.076733 15 H 6.614885 5.803626 4.416456 3.484755 2.091427 16 H 5.541437 4.942389 3.821570 2.761363 2.092758 6 7 8 9 10 6 C 0.000000 7 H 6.615114 0.000000 8 H 5.542475 1.824497 0.000000 9 H 5.353483 2.415863 3.042359 0.000000 10 H 3.464526 3.706953 2.448172 3.075296 0.000000 11 H 3.881952 4.119722 3.539731 2.519499 1.750670 12 H 3.220897 4.591607 4.417275 2.638028 3.048660 13 H 2.637158 4.286454 3.639957 3.225589 2.483567 14 H 2.073323 6.303193 5.530131 4.505680 3.228844 15 H 1.072769 7.617405 6.477046 6.300908 4.282504 16 H 1.074240 6.476497 5.355587 5.526245 3.632511 11 12 13 14 15 11 H 0.000000 12 H 2.509545 0.000000 13 H 3.048745 1.750691 0.000000 14 H 2.640668 2.517787 3.075176 0.000000 15 H 4.589124 4.121191 3.707117 2.415915 0.000000 16 H 4.413148 3.542479 2.448513 3.042358 1.824512 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 -2.818945 0.617740 -0.006759 2 6 0 -1.928846 -0.349798 -0.082152 3 6 0 -0.555521 -0.303697 0.540364 4 6 0 0.556321 -0.309754 -0.539294 5 6 0 1.929481 -0.349897 0.084061 6 6 0 2.817598 0.619100 0.003930 7 1 0 -3.779452 0.540360 -0.478220 8 1 0 -2.624530 1.525268 0.534153 9 1 0 -2.160033 -1.245681 -0.632908 10 1 0 -0.450780 0.584046 1.152589 11 1 0 -0.420014 -1.166006 1.187494 12 1 0 0.420388 -1.178869 -1.177115 13 1 0 0.452161 0.571459 -1.160990 14 1 0 2.162129 -1.242234 0.639907 15 1 0 3.777870 0.546442 0.476614 16 1 0 2.621735 1.523053 -0.542420 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4047539 1.4247026 1.3792731 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 213.3750176671 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) = -231.692591787 A.U. after 10 cycles Convg = 0.8592D-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 -0.000003303 0.000167324 0.001388881 2 6 0.000102212 0.000027854 -0.001278432 3 6 -0.000037052 0.001086507 -0.000541268 4 6 0.000001151 -0.001047174 0.000608986 5 6 0.000942220 -0.000859374 -0.000276175 6 6 -0.001177684 0.000723751 0.000346057 7 1 -0.000354697 -0.000079974 -0.000321860 8 1 0.000197415 -0.000058783 -0.000124903 9 1 -0.000147633 -0.000089292 0.000101811 10 1 0.000190456 -0.000231821 -0.000048876 11 1 -0.000082719 0.000137178 0.000236252 12 1 -0.000204230 0.000068446 0.000189661 13 1 0.000048482 0.000060399 -0.000304918 14 1 0.000038364 0.000205184 0.000062083 15 1 0.000452273 0.000000834 0.000178656 16 1 0.000034744 -0.000111058 -0.000215955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388881 RMS 0.000485439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001132708 RMS 0.000255687 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.89D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00307 0.00636 0.00654 0.01584 0.01591 Eigenvalues --- 0.02876 0.02876 0.02881 0.02888 0.04223 Eigenvalues --- 0.04242 0.05386 0.05471 0.08876 0.09126 Eigenvalues --- 0.12695 0.12724 0.15353 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16101 0.21684 0.21953 Eigenvalues --- 0.22000 0.22499 0.27890 0.31504 0.31602 Eigenvalues --- 0.32038 0.32051 0.32082 0.32245 0.33281 Eigenvalues --- 0.33389 0.33561 0.33624 0.33647 0.34961 Eigenvalues --- 0.57100 0.667901000.000001000.000001000.00000 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=-1.80982519D-05. Quartic linear search produced a step of -0.00378. Iteration 1 RMS(Cart)= 0.00417901 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48848 -0.00093 -0.00003 -0.00130 -0.00133 2.48715 R2 2.02724 0.00047 -0.00001 0.00144 0.00143 2.02867 R3 2.03002 0.00023 -0.00001 0.00079 0.00078 2.03080 R4 2.85071 0.00030 0.00000 0.00089 0.00090 2.85161 R5 2.03476 0.00018 -0.00001 0.00061 0.00060 2.03536 R6 2.92870 0.00113 -0.00003 0.00432 0.00429 2.93300 R7 2.04744 0.00015 -0.00001 0.00048 0.00048 2.04791 R8 2.05339 0.00026 0.00000 0.00070 0.00070 2.05409 R9 2.85076 0.00029 0.00000 0.00087 0.00087 2.85163 R10 2.05334 0.00027 0.00000 0.00072 0.00073 2.05406 R11 2.04745 0.00015 -0.00001 0.00047 0.00047 2.04791 R12 2.48851 -0.00095 -0.00003 -0.00133 -0.00136 2.48715 R13 2.03473 0.00018 -0.00001 0.00063 0.00061 2.03534 R14 2.02724 0.00047 -0.00001 0.00144 0.00143 2.02867 R15 2.03002 0.00023 -0.00001 0.00080 0.00079 2.03081 A1 2.12591 0.00014 -0.00001 0.00104 0.00103 2.12694 A2 2.12611 -0.00008 -0.00002 -0.00021 -0.00023 2.12588 A3 2.03115 -0.00006 0.00003 -0.00081 -0.00079 2.03037 A4 2.17641 0.00018 0.00001 0.00076 0.00076 2.17717 A5 2.08918 -0.00008 -0.00003 0.00006 0.00003 2.08921 A6 2.01747 -0.00010 0.00003 -0.00086 -0.00083 2.01664 A7 1.94498 -0.00004 0.00004 -0.00109 -0.00105 1.94393 A8 1.92435 0.00010 -0.00002 0.00081 0.00079 1.92514 A9 1.91244 0.00003 -0.00001 0.00068 0.00067 1.91312 A10 1.90445 -0.00017 -0.00001 -0.00178 -0.00178 1.90267 A11 1.89897 -0.00002 0.00001 -0.00039 -0.00038 1.89860 A12 1.87722 0.00009 -0.00002 0.00185 0.00182 1.87904 A13 1.94471 -0.00003 0.00004 -0.00102 -0.00097 1.94374 A14 1.89896 -0.00002 0.00001 -0.00038 -0.00037 1.89859 A15 1.90455 -0.00017 -0.00001 -0.00181 -0.00182 1.90273 A16 1.91255 0.00002 -0.00001 0.00065 0.00064 1.91320 A17 1.92437 0.00010 -0.00002 0.00079 0.00078 1.92515 A18 1.87728 0.00009 -0.00002 0.00184 0.00182 1.87909 A19 2.17628 0.00019 0.00001 0.00079 0.00080 2.17708 A20 2.01755 -0.00011 0.00003 -0.00089 -0.00086 2.01669 A21 2.08922 -0.00008 -0.00003 0.00005 0.00002 2.08924 A22 2.12592 0.00014 -0.00001 0.00105 0.00104 2.12695 A23 2.12607 -0.00008 -0.00002 -0.00019 -0.00021 2.12586 A24 2.03118 -0.00007 0.00003 -0.00084 -0.00082 2.03037 D1 3.12834 -0.00009 -0.00001 -0.00373 -0.00374 3.12460 D2 0.00430 -0.00005 0.00000 -0.00107 -0.00108 0.00322 D3 -0.01857 0.00003 0.00000 0.00048 0.00048 -0.01809 D4 3.14057 0.00008 0.00001 0.00314 0.00314 -3.13947 D5 -2.00164 0.00004 0.00005 -0.00216 -0.00211 -2.00375 D6 0.11596 -0.00012 0.00006 -0.00459 -0.00453 0.11144 D7 2.17887 0.00007 0.00002 -0.00142 -0.00141 2.17747 D8 1.12305 0.00000 0.00004 -0.00471 -0.00466 1.11839 D9 -3.04253 -0.00016 0.00006 -0.00714 -0.00708 -3.04961 D10 -0.97962 0.00003 0.00001 -0.00397 -0.00396 -0.98358 D11 -3.08016 -0.00003 -0.00023 -0.00423 -0.00446 -3.08463 D12 -0.96963 -0.00003 -0.00021 -0.00431 -0.00452 -0.97416 D13 1.07396 -0.00002 -0.00024 -0.00333 -0.00357 1.07038 D14 1.07388 -0.00002 -0.00024 -0.00333 -0.00356 1.07031 D15 -3.09878 -0.00002 -0.00021 -0.00341 -0.00362 -3.10240 D16 -1.05519 -0.00001 -0.00024 -0.00243 -0.00267 -1.05786 D17 -0.96959 -0.00003 -0.00021 -0.00433 -0.00454 -0.97413 D18 1.14094 -0.00003 -0.00019 -0.00441 -0.00460 1.13634 D19 -3.09866 -0.00002 -0.00021 -0.00343 -0.00364 -3.10231 D20 -1.99560 0.00003 0.00006 -0.00422 -0.00416 -1.99975 D21 1.12869 -0.00001 0.00006 -0.00679 -0.00674 1.12195 D22 2.18503 0.00006 0.00003 -0.00352 -0.00349 2.18154 D23 -0.97387 0.00002 0.00002 -0.00610 -0.00608 -0.97994 D24 0.12196 -0.00013 0.00007 -0.00665 -0.00658 0.11538 D25 -3.03693 -0.00018 0.00007 -0.00923 -0.00916 -3.04609 D26 3.12773 -0.00009 -0.00001 -0.00364 -0.00365 3.12409 D27 -0.01936 0.00004 0.00000 0.00080 0.00080 -0.01856 D28 0.00411 -0.00005 0.00000 -0.00095 -0.00096 0.00315 D29 3.14020 0.00009 0.00001 0.00348 0.00349 -3.13950 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.013379 0.001800 NO RMS Displacement 0.004179 0.001200 NO Predicted change in Energy=-9.058547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047325 0.032215 0.014441 2 6 0 0.000800 0.010383 1.329525 3 6 0 1.271376 -0.009985 2.143359 4 6 0 1.413402 -1.335917 2.937509 5 6 0 2.643080 -1.323976 3.812088 6 6 0 3.682210 -2.116467 3.655871 7 1 0 -0.979123 0.030618 -0.518670 8 1 0 0.844582 0.053631 -0.584658 9 1 0 -0.914505 -0.012769 1.896759 10 1 0 2.133500 0.108884 1.497575 11 1 0 1.268325 0.819837 2.845432 12 1 0 0.528424 -1.471131 3.553967 13 1 0 1.456951 -2.163135 2.238767 14 1 0 2.645315 -0.590054 4.600383 15 1 0 4.541324 -2.057569 4.296896 16 1 0 3.716584 -2.858966 2.879728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316146 0.000000 3 C 2.504605 1.509007 0.000000 4 C 3.542575 2.528553 1.552076 0.000000 5 C 4.847645 3.863324 2.528399 1.509019 0.000000 6 C 5.637932 4.846458 3.540774 2.504554 1.316145 7 H 1.073525 2.092005 3.486085 4.420041 5.806096 8 H 1.074652 2.092352 2.761933 3.828845 4.946086 9 H 2.072955 1.077067 2.199748 2.872809 4.247842 10 H 2.638478 2.141577 1.083709 2.163192 2.769428 11 H 3.219595 2.135371 1.086978 2.162591 2.724024 12 H 3.888416 2.724226 2.162576 1.086963 2.135427 13 H 3.468434 2.769707 2.163237 1.083710 2.141595 14 H 5.354287 4.248823 2.874223 2.199789 1.077058 15 H 6.615309 5.805004 4.418470 3.486059 2.092015 16 H 5.543989 4.944021 3.825961 2.761823 2.092344 6 7 8 9 10 6 C 0.000000 7 H 6.615496 0.000000 8 H 5.544686 1.825044 0.000000 9 H 5.352552 2.416683 3.042404 0.000000 10 H 3.465391 3.709420 2.449501 3.076439 0.000000 11 H 3.886584 4.122023 3.540077 2.521499 1.752341 12 H 3.220747 4.595032 4.421885 2.637271 3.049829 13 H 2.638587 4.283744 3.641534 3.219448 2.483778 14 H 2.072966 6.302895 5.526446 4.507234 3.221472 15 H 1.073526 7.617449 6.477084 6.301423 4.281043 16 H 1.074656 6.476764 5.360371 5.523952 3.636570 11 12 13 14 15 11 H 0.000000 12 H 2.509583 0.000000 13 H 3.049876 1.752365 0.000000 14 H 2.638891 2.520419 3.076365 0.000000 15 H 4.593335 4.123011 3.709501 2.416723 0.000000 16 H 4.419134 3.541899 2.449684 3.042406 1.825048 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 -2.819411 0.618104 -0.004960 2 6 0 -1.929604 -0.348468 -0.083822 3 6 0 -0.556600 -0.306469 0.540838 4 6 0 0.557145 -0.310495 -0.540131 5 6 0 1.930027 -0.348535 0.085079 6 6 0 2.818516 0.618987 0.003062 7 1 0 -3.778832 0.545416 -0.481075 8 1 0 -2.625433 1.523341 0.540747 9 1 0 -2.158963 -1.240805 -0.641677 10 1 0 -0.449712 0.580241 1.154634 11 1 0 -0.422199 -1.171620 1.185021 12 1 0 0.422459 -1.180152 -1.178132 13 1 0 0.450655 0.571894 -1.160193 14 1 0 2.160284 -1.238425 0.646445 15 1 0 3.777737 0.549510 0.480057 16 1 0 2.623574 1.521853 -0.546225 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3879673 1.4237579 1.3786191 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 213.3160210110 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) = -231.692601046 A.U. after 9 cycles Convg = 0.7028D-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 -0.000059281 -0.000117827 -0.000026451 2 6 0.000046852 -0.000116093 -0.000010569 3 6 -0.000029036 0.000325891 -0.000111231 4 6 -0.000031408 -0.000273350 0.000207004 5 6 0.000034352 0.000053056 -0.000121126 6 6 0.000096453 0.000082208 -0.000022680 7 1 0.000092748 0.000065739 0.000052620 8 1 -0.000042764 0.000058413 0.000021416 9 1 0.000029831 0.000031650 -0.000013590 10 1 -0.000033197 -0.000054056 0.000052479 11 1 -0.000011134 -0.000066115 -0.000029550 12 1 0.000054633 0.000020711 -0.000035420 13 1 -0.000000639 0.000087342 -0.000004536 14 1 -0.000012813 -0.000033907 -0.000011064 15 1 -0.000114596 -0.000054511 -0.000020762 16 1 -0.000020001 -0.000009150 0.000073460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325891 RMS 0.000088845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142754 RMS 0.000043760 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.02D+00 RLast= 2.45D-02 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00304 0.00562 0.00654 0.01584 0.01667 Eigenvalues --- 0.02876 0.02876 0.02880 0.03230 0.04234 Eigenvalues --- 0.04242 0.05267 0.05479 0.08533 0.09109 Eigenvalues --- 0.12677 0.12686 0.15285 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16128 0.21280 0.21956 Eigenvalues --- 0.22001 0.22509 0.26672 0.31504 0.31787 Eigenvalues --- 0.32038 0.32051 0.32159 0.32407 0.33281 Eigenvalues --- 0.33401 0.33562 0.33641 0.33798 0.37496 Eigenvalues --- 0.57100 0.658851000.000001000.000001000.00000 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=-2.47438395D-06. Quartic linear search produced a step of 0.02407. Iteration 1 RMS(Cart)= 0.00334128 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48715 -0.00005 -0.00003 -0.00018 -0.00021 2.48694 R2 2.02867 -0.00011 0.00003 -0.00016 -0.00013 2.02854 R3 2.03080 -0.00005 0.00002 -0.00004 -0.00002 2.03078 R4 2.85161 -0.00007 0.00002 -0.00014 -0.00011 2.85150 R5 2.03536 -0.00003 0.00001 -0.00003 -0.00001 2.03535 R6 2.93300 0.00014 0.00010 0.00109 0.00120 2.93420 R7 2.04791 -0.00006 0.00001 -0.00016 -0.00015 2.04777 R8 2.05409 -0.00007 0.00002 -0.00017 -0.00015 2.05394 R9 2.85163 -0.00007 0.00002 -0.00015 -0.00012 2.85151 R10 2.05406 -0.00007 0.00002 -0.00016 -0.00014 2.05392 R11 2.04791 -0.00006 0.00001 -0.00016 -0.00015 2.04777 R12 2.48715 -0.00004 -0.00003 -0.00018 -0.00021 2.48694 R13 2.03534 -0.00003 0.00001 -0.00002 0.00000 2.03534 R14 2.02867 -0.00011 0.00003 -0.00016 -0.00013 2.02854 R15 2.03081 -0.00005 0.00002 -0.00004 -0.00002 2.03078 A1 2.12694 0.00000 0.00002 0.00013 0.00016 2.12709 A2 2.12588 0.00001 -0.00001 0.00008 0.00007 2.12595 A3 2.03037 -0.00001 -0.00002 -0.00021 -0.00023 2.03013 A4 2.17717 0.00003 0.00002 0.00022 0.00024 2.17741 A5 2.08921 -0.00001 0.00000 0.00006 0.00006 2.08928 A6 2.01664 -0.00002 -0.00002 -0.00025 -0.00027 2.01637 A7 1.94393 -0.00004 -0.00003 -0.00047 -0.00050 1.94343 A8 1.92514 0.00003 0.00002 0.00029 0.00030 1.92544 A9 1.91312 0.00002 0.00002 0.00033 0.00035 1.91346 A10 1.90267 -0.00002 -0.00004 -0.00052 -0.00056 1.90211 A11 1.89860 0.00000 -0.00001 -0.00017 -0.00018 1.89842 A12 1.87904 0.00001 0.00004 0.00057 0.00061 1.87965 A13 1.94374 -0.00003 -0.00002 -0.00041 -0.00043 1.94331 A14 1.89859 -0.00001 -0.00001 -0.00016 -0.00017 1.89842 A15 1.90273 -0.00002 -0.00004 -0.00054 -0.00058 1.90215 A16 1.91320 0.00002 0.00002 0.00031 0.00032 1.91352 A17 1.92515 0.00002 0.00002 0.00028 0.00030 1.92545 A18 1.87909 0.00001 0.00004 0.00054 0.00059 1.87968 A19 2.17708 0.00004 0.00002 0.00026 0.00028 2.17736 A20 2.01669 -0.00002 -0.00002 -0.00027 -0.00030 2.01640 A21 2.08924 -0.00001 0.00000 0.00005 0.00005 2.08930 A22 2.12695 0.00000 0.00002 0.00013 0.00015 2.12711 A23 2.12586 0.00001 -0.00001 0.00009 0.00008 2.12594 A24 2.03037 -0.00001 -0.00002 -0.00022 -0.00024 2.03013 D1 3.12460 0.00008 -0.00009 0.00284 0.00275 3.12735 D2 0.00322 0.00004 -0.00003 0.00068 0.00066 0.00388 D3 -0.01809 -0.00003 0.00001 -0.00054 -0.00053 -0.01862 D4 -3.13947 -0.00007 0.00008 -0.00270 -0.00262 3.14109 D5 -2.00375 -0.00002 -0.00005 -0.00302 -0.00307 -2.00682 D6 0.11144 -0.00005 -0.00011 -0.00380 -0.00391 0.10753 D7 2.17747 -0.00001 -0.00003 -0.00272 -0.00276 2.17471 D8 1.11839 0.00001 -0.00011 -0.00094 -0.00106 1.11734 D9 -3.04961 -0.00002 -0.00017 -0.00172 -0.00189 -3.05150 D10 -0.98358 0.00003 -0.00010 -0.00065 -0.00074 -0.98432 D11 -3.08463 -0.00001 -0.00011 -0.00318 -0.00329 -3.08792 D12 -0.97416 -0.00001 -0.00011 -0.00317 -0.00327 -0.97743 D13 1.07038 -0.00001 -0.00009 -0.00291 -0.00299 1.06739 D14 1.07031 -0.00001 -0.00009 -0.00288 -0.00297 1.06734 D15 -3.10240 -0.00001 -0.00009 -0.00287 -0.00295 -3.10536 D16 -1.05786 -0.00001 -0.00006 -0.00261 -0.00267 -1.06054 D17 -0.97413 -0.00001 -0.00011 -0.00318 -0.00329 -0.97742 D18 1.13634 -0.00001 -0.00011 -0.00316 -0.00327 1.13307 D19 -3.10231 -0.00001 -0.00009 -0.00291 -0.00299 -3.10530 D20 -1.99975 -0.00003 -0.00010 -0.00470 -0.00480 -2.00456 D21 1.12195 0.00001 -0.00016 -0.00235 -0.00252 1.11944 D22 2.18154 -0.00002 -0.00008 -0.00444 -0.00452 2.17701 D23 -0.97994 0.00002 -0.00015 -0.00209 -0.00224 -0.98218 D24 0.11538 -0.00006 -0.00016 -0.00547 -0.00562 0.10976 D25 -3.04609 -0.00002 -0.00022 -0.00312 -0.00334 -3.04943 D26 3.12409 0.00008 -0.00009 0.00317 0.00308 3.12716 D27 -0.01856 -0.00003 0.00002 -0.00038 -0.00036 -0.01892 D28 0.00315 0.00004 -0.00002 0.00073 0.00070 0.00385 D29 -3.13950 -0.00007 0.00008 -0.00282 -0.00273 3.14096 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010913 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-1.241951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047121 0.032613 0.013803 2 6 0 0.000260 0.007932 1.328750 3 6 0 1.270149 -0.009326 2.143614 4 6 0 1.413912 -1.335503 2.938279 5 6 0 2.645224 -1.322422 3.810426 6 6 0 3.682344 -2.117722 3.656097 7 1 0 -0.978464 0.031092 -0.519969 8 1 0 0.845013 0.059406 -0.584724 9 1 0 -0.915296 -0.018176 1.895439 10 1 0 2.132724 0.110457 1.498733 11 1 0 1.264822 0.820325 2.845750 12 1 0 0.530039 -1.470527 3.556230 13 1 0 1.456637 -2.162457 2.239295 14 1 0 2.649366 -0.586343 4.596696 15 1 0 4.541527 -2.059661 4.296994 16 1 0 3.713782 -2.864087 2.883561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316032 0.000000 3 C 2.504607 1.508947 0.000000 4 C 3.543857 2.528600 1.552710 0.000000 5 C 4.847596 3.863210 2.528500 1.508953 0.000000 6 C 5.639075 4.846927 3.542828 2.504579 1.316032 7 H 1.073459 2.091936 3.486054 4.421598 5.806499 8 H 1.074642 2.092281 2.762118 3.831575 4.946468 9 H 2.072887 1.077060 2.199508 2.871946 4.248003 10 H 2.638712 2.141684 1.083631 2.163281 2.767620 11 H 3.218946 2.135507 1.086897 2.162958 2.725339 12 H 3.891187 2.725468 2.162950 1.086888 2.135546 13 H 3.468781 2.767800 2.163309 1.083631 2.141693 14 H 5.353229 4.248576 2.872768 2.199530 1.077056 15 H 6.616572 5.805904 4.420728 3.486041 2.091946 16 H 5.547141 4.945318 3.829951 2.762058 2.092278 6 7 8 9 10 6 C 0.000000 7 H 6.616651 0.000000 8 H 5.547513 1.824847 0.000000 9 H 5.352224 2.416736 3.042353 0.000000 10 H 3.467035 3.709575 2.449815 3.076417 0.000000 11 H 3.890142 4.121078 3.538841 2.521723 1.752605 12 H 3.219606 4.598460 4.425765 2.637526 3.049820 13 H 2.638769 4.284263 3.644975 3.215935 2.484283 14 H 2.072895 6.302590 5.524472 4.508483 3.217114 15 H 1.073459 7.618706 6.479647 6.301749 4.282758 16 H 1.074644 6.479448 5.367088 5.523038 3.642170 11 12 13 14 15 11 H 0.000000 12 H 2.508524 0.000000 13 H 3.049848 1.752617 0.000000 14 H 2.638464 2.521091 3.076373 0.000000 15 H 4.597524 4.121631 3.709614 2.416767 0.000000 16 H 4.424221 3.539874 2.449911 3.042356 1.824844 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 -2.819792 0.618460 -0.003735 2 6 0 -1.929536 -0.347220 -0.086472 3 6 0 -0.557490 -0.308374 0.540347 4 6 0 0.557801 -0.310663 -0.539943 5 6 0 1.929769 -0.347247 0.087198 6 6 0 2.819279 0.618965 0.002665 7 1 0 -3.779385 0.547065 -0.479549 8 1 0 -2.627282 1.520616 0.547545 9 1 0 -2.158350 -1.237458 -0.647881 10 1 0 -0.450002 0.576827 1.156076 11 1 0 -0.424522 -1.175398 1.182167 12 1 0 0.424668 -1.180244 -1.178245 13 1 0 0.450546 0.572078 -1.159233 14 1 0 2.159115 -1.236117 0.650544 15 1 0 3.778792 0.549366 0.478905 16 1 0 2.626243 1.519745 -0.550683 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3891525 1.4232203 1.3782715 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 213.3051943367 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) = -231.692601892 A.U. after 9 cycles Convg = 0.4182D-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 -0.000012516 0.000113051 -0.000166982 2 6 0.000030582 0.000084050 0.000157258 3 6 -0.000061623 -0.000137745 0.000004344 4 6 0.000084373 0.000126915 -0.000036697 5 6 -0.000174102 0.000020289 0.000050365 6 6 0.000085917 -0.000184074 0.000061790 7 1 0.000037483 -0.000046535 0.000045638 8 1 -0.000022094 -0.000046460 0.000026214 9 1 0.000010890 -0.000041003 -0.000025956 10 1 -0.000018008 0.000010213 0.000009912 11 1 -0.000007703 -0.000015537 -0.000033778 12 1 0.000036718 -0.000012922 -0.000007010 13 1 -0.000001940 0.000009256 0.000017870 14 1 0.000035861 0.000014813 -0.000043016 15 1 -0.000034482 0.000045601 -0.000050646 16 1 0.000010643 0.000060087 -0.000009307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184074 RMS 0.000068868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096076 RMS 0.000033834 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 6.81D-01 RLast= 1.61D-02 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00289 0.00433 0.00654 0.01584 0.01747 Eigenvalues --- 0.02875 0.02876 0.02881 0.04153 0.04238 Eigenvalues --- 0.04519 0.05450 0.05483 0.08847 0.09102 Eigenvalues --- 0.12639 0.12682 0.15591 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16137 0.21800 0.21974 Eigenvalues --- 0.22006 0.23083 0.26397 0.31504 0.31837 Eigenvalues --- 0.32038 0.32051 0.32205 0.32440 0.33281 Eigenvalues --- 0.33410 0.33562 0.33641 0.33823 0.37665 Eigenvalues --- 0.57100 0.687371000.000001000.000001000.00000 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=-4.34838863D-07. Quartic linear search produced a step of -0.24151. Iteration 1 RMS(Cart)= 0.00095991 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48694 0.00010 0.00005 0.00007 0.00012 2.48706 R2 2.02854 -0.00006 0.00003 -0.00018 -0.00015 2.02840 R3 2.03078 -0.00003 0.00000 -0.00008 -0.00007 2.03070 R4 2.85150 -0.00006 0.00003 -0.00019 -0.00017 2.85133 R5 2.03535 -0.00002 0.00000 -0.00005 -0.00004 2.03530 R6 2.93420 -0.00007 -0.00029 0.00025 -0.00004 2.93416 R7 2.04777 -0.00002 0.00004 -0.00010 -0.00006 2.04771 R8 2.05394 -0.00003 0.00004 -0.00014 -0.00010 2.05383 R9 2.85151 -0.00006 0.00003 -0.00020 -0.00017 2.85134 R10 2.05392 -0.00003 0.00003 -0.00013 -0.00010 2.05382 R11 2.04777 -0.00002 0.00004 -0.00010 -0.00006 2.04771 R12 2.48694 0.00010 0.00005 0.00007 0.00012 2.48706 R13 2.03534 -0.00002 0.00000 -0.00004 -0.00004 2.03530 R14 2.02854 -0.00006 0.00003 -0.00018 -0.00015 2.02840 R15 2.03078 -0.00003 0.00001 -0.00008 -0.00008 2.03071 A1 2.12709 -0.00002 -0.00004 -0.00006 -0.00009 2.12700 A2 2.12595 0.00000 -0.00002 0.00005 0.00003 2.12598 A3 2.03013 0.00002 0.00006 0.00001 0.00007 2.03020 A4 2.17741 -0.00001 -0.00006 0.00006 0.00000 2.17742 A5 2.08928 -0.00001 -0.00002 -0.00004 -0.00006 2.08922 A6 2.01637 0.00002 0.00007 -0.00002 0.00004 2.01641 A7 1.94343 0.00006 0.00012 0.00004 0.00016 1.94359 A8 1.92544 -0.00002 -0.00007 0.00011 0.00003 1.92547 A9 1.91346 -0.00003 -0.00008 -0.00008 -0.00017 1.91330 A10 1.90211 0.00000 0.00014 -0.00010 0.00003 1.90214 A11 1.89842 -0.00001 0.00004 -0.00011 -0.00007 1.89835 A12 1.87965 0.00000 -0.00015 0.00015 0.00000 1.87965 A13 1.94331 0.00007 0.00010 0.00010 0.00021 1.94351 A14 1.89842 -0.00001 0.00004 -0.00011 -0.00007 1.89835 A15 1.90215 -0.00001 0.00014 -0.00012 0.00002 1.90217 A16 1.91352 -0.00004 -0.00008 -0.00011 -0.00019 1.91333 A17 1.92545 -0.00002 -0.00007 0.00010 0.00003 1.92548 A18 1.87968 0.00000 -0.00014 0.00013 -0.00001 1.87967 A19 2.17736 0.00000 -0.00007 0.00009 0.00002 2.17738 A20 2.01640 0.00002 0.00007 -0.00004 0.00003 2.01643 A21 2.08930 -0.00002 -0.00001 -0.00005 -0.00006 2.08923 A22 2.12711 -0.00002 -0.00004 -0.00006 -0.00010 2.12701 A23 2.12594 0.00000 -0.00002 0.00005 0.00003 2.12597 A24 2.03013 0.00002 0.00006 0.00001 0.00007 2.03020 D1 3.12735 -0.00005 -0.00066 -0.00045 -0.00112 3.12624 D2 0.00388 -0.00003 -0.00016 -0.00019 -0.00034 0.00353 D3 -0.01862 0.00003 0.00013 0.00025 0.00037 -0.01824 D4 3.14109 0.00005 0.00063 0.00051 0.00115 -3.14094 D5 -2.00682 0.00000 0.00074 -0.00145 -0.00071 -2.00752 D6 0.10753 0.00002 0.00094 -0.00148 -0.00053 0.10699 D7 2.17471 0.00000 0.00067 -0.00128 -0.00062 2.17409 D8 1.11734 -0.00002 0.00026 -0.00171 -0.00145 1.11588 D9 -3.05150 0.00000 0.00046 -0.00174 -0.00128 -3.05278 D10 -0.98432 -0.00003 0.00018 -0.00154 -0.00136 -0.98568 D11 -3.08792 0.00001 0.00079 -0.00084 -0.00004 -3.08796 D12 -0.97743 0.00001 0.00079 -0.00098 -0.00019 -0.97762 D13 1.06739 0.00000 0.00072 -0.00095 -0.00023 1.06716 D14 1.06734 0.00000 0.00072 -0.00093 -0.00021 1.06713 D15 -3.10536 -0.00001 0.00071 -0.00107 -0.00036 -3.10572 D16 -1.06054 -0.00001 0.00065 -0.00104 -0.00040 -1.06093 D17 -0.97742 0.00001 0.00079 -0.00099 -0.00019 -0.97761 D18 1.13307 0.00000 0.00079 -0.00113 -0.00034 1.13272 D19 -3.10530 -0.00001 0.00072 -0.00110 -0.00038 -3.10568 D20 -2.00456 0.00000 0.00116 -0.00268 -0.00152 -2.00608 D21 1.11944 -0.00003 0.00061 -0.00284 -0.00224 1.11720 D22 2.17701 -0.00001 0.00109 -0.00254 -0.00145 2.17557 D23 -0.98218 -0.00003 0.00054 -0.00270 -0.00216 -0.98434 D24 0.10976 0.00002 0.00136 -0.00269 -0.00134 0.10843 D25 -3.04943 0.00000 0.00081 -0.00286 -0.00205 -3.05148 D26 3.12716 -0.00005 -0.00074 -0.00035 -0.00110 3.12607 D27 -0.01892 0.00003 0.00009 0.00041 0.00049 -0.01843 D28 0.00385 -0.00003 -0.00017 -0.00019 -0.00036 0.00350 D29 3.14096 0.00006 0.00066 0.00058 0.00124 -3.14099 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003240 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-3.129331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047193 0.033474 0.013735 2 6 0 0.000175 0.007866 1.328730 3 6 0 1.269977 -0.009264 2.143569 4 6 0 1.414185 -1.335421 2.938151 5 6 0 2.645424 -1.322316 3.810245 6 6 0 3.682016 -2.118587 3.656809 7 1 0 -0.978491 0.030794 -0.519953 8 1 0 0.844896 0.060861 -0.584762 9 1 0 -0.915378 -0.019891 1.895300 10 1 0 2.132528 0.110928 1.498785 11 1 0 1.264281 0.820251 2.845779 12 1 0 0.530487 -1.470582 3.556231 13 1 0 1.456898 -2.162337 2.239171 14 1 0 2.650437 -0.584958 4.595280 15 1 0 4.541533 -2.059715 4.297052 16 1 0 3.713143 -2.865503 2.884850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316097 0.000000 3 C 2.504587 1.508859 0.000000 4 C 3.544250 2.528652 1.552691 0.000000 5 C 4.847870 3.863243 2.528590 1.508863 0.000000 6 C 5.640067 4.847443 3.543595 2.504571 1.316098 7 H 1.073381 2.091875 3.485909 4.421530 5.806400 8 H 1.074603 2.092323 2.762137 3.832051 4.946834 9 H 2.072892 1.077037 2.199438 2.871414 4.247662 10 H 2.638665 2.141605 1.083599 2.163266 2.767689 11 H 3.218610 2.135268 1.086842 2.162852 2.725500 12 H 3.891680 2.725582 2.162848 1.086836 2.135290 13 H 3.469357 2.767801 2.163284 1.083600 2.141612 14 H 5.352589 4.248020 2.871929 2.199452 1.077034 15 H 6.616997 5.806010 4.420963 3.485902 2.091881 16 H 5.548648 4.946098 3.831012 2.762101 2.092321 6 7 8 9 10 6 C 0.000000 7 H 6.617061 0.000000 8 H 5.548889 1.824786 0.000000 9 H 5.351959 2.416609 3.042334 0.000000 10 H 3.468244 3.709469 2.449830 3.076373 0.000000 11 H 3.891013 4.120851 3.538526 2.521936 1.752537 12 H 3.219031 4.598523 4.426284 2.636991 3.049720 13 H 2.638705 4.284122 3.645785 3.214967 2.484427 14 H 2.072897 6.301894 5.523576 4.508239 3.215707 15 H 1.073381 7.618689 6.480283 6.301362 4.283141 16 H 1.074604 6.480173 5.369232 5.522673 3.643990 11 12 13 14 15 11 H 0.000000 12 H 2.508209 0.000000 13 H 3.049739 1.752543 0.000000 14 H 2.637574 2.521535 3.076347 0.000000 15 H 4.597910 4.121211 3.709498 2.416628 0.000000 16 H 4.425295 3.539188 2.449895 3.042335 1.824785 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 -2.820194 0.618247 -0.003122 2 6 0 -1.929575 -0.347087 -0.087027 3 6 0 -0.557738 -0.308681 0.540064 4 6 0 0.557936 -0.310148 -0.539805 5 6 0 1.929724 -0.347105 0.087489 6 6 0 2.819869 0.618566 0.002431 7 1 0 -3.779196 0.547548 -0.480054 8 1 0 -2.627976 1.519824 0.549129 9 1 0 -2.157778 -1.236274 -0.650301 10 1 0 -0.450422 0.575943 1.156595 11 1 0 -0.425025 -1.176239 1.181125 12 1 0 0.425121 -1.179343 -1.178611 13 1 0 0.450769 0.572898 -1.158621 14 1 0 2.158257 -1.235402 0.652027 15 1 0 3.778803 0.549036 0.479671 16 1 0 2.627313 1.519264 -0.551138 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3948284 1.4229070 1.3780701 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 213.3035545231 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) = -231.692602249 A.U. after 8 cycles Convg = 0.6657D-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 0.000007363 0.000002016 -0.000037482 2 6 0.000015488 0.000003065 0.000031760 3 6 -0.000025355 -0.000107922 0.000036257 4 6 0.000029183 0.000107629 -0.000039923 5 6 -0.000033229 0.000008206 -0.000007865 6 6 0.000023266 -0.000030483 -0.000007015 7 1 -0.000010087 0.000005369 0.000010680 8 1 0.000000244 -0.000001210 0.000013556 9 1 -0.000003196 -0.000004557 -0.000012840 10 1 -0.000000600 0.000015322 -0.000007307 11 1 0.000010899 0.000017290 0.000001215 12 1 -0.000013806 -0.000019166 0.000003099 13 1 0.000000792 -0.000012511 0.000006334 14 1 0.000015502 0.000000508 -0.000005107 15 1 -0.000006619 0.000006460 0.000014045 16 1 -0.000009847 0.000009983 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107922 RMS 0.000027368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078173 RMS 0.000013042 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.14D+00 RLast= 5.82D-03 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00275 0.00334 0.00654 0.01584 0.01769 Eigenvalues --- 0.02864 0.02876 0.02877 0.04224 0.04237 Eigenvalues --- 0.05030 0.05447 0.05481 0.08780 0.09104 Eigenvalues --- 0.12682 0.12826 0.15212 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16157 0.21736 0.21939 Eigenvalues --- 0.21996 0.22367 0.28009 0.31500 0.31555 Eigenvalues --- 0.32038 0.32051 0.32175 0.32510 0.33281 Eigenvalues --- 0.33402 0.33562 0.33642 0.33868 0.38267 Eigenvalues --- 0.57100 0.679731000.000001000.000001000.00000 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=-1.34161182D-07. Quartic linear search produced a step of 0.16072. Iteration 1 RMS(Cart)= 0.00114113 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48706 0.00001 0.00002 0.00001 0.00003 2.48709 R2 2.02840 0.00000 -0.00002 0.00002 -0.00001 2.02839 R3 2.03070 -0.00001 -0.00001 -0.00002 -0.00003 2.03068 R4 2.85133 -0.00001 -0.00003 -0.00005 -0.00008 2.85125 R5 2.03530 0.00000 -0.00001 0.00000 -0.00001 2.03529 R6 2.93416 -0.00008 -0.00001 -0.00022 -0.00023 2.93393 R7 2.04771 0.00001 -0.00001 0.00002 0.00001 2.04772 R8 2.05383 0.00001 -0.00002 0.00005 0.00004 2.05387 R9 2.85134 -0.00001 -0.00003 -0.00005 -0.00008 2.85126 R10 2.05382 0.00002 -0.00002 0.00006 0.00005 2.05387 R11 2.04771 0.00001 -0.00001 0.00002 0.00001 2.04772 R12 2.48706 0.00001 0.00002 0.00001 0.00003 2.48709 R13 2.03530 0.00000 -0.00001 0.00000 -0.00001 2.03529 R14 2.02840 0.00000 -0.00002 0.00002 -0.00001 2.02839 R15 2.03071 -0.00001 -0.00001 -0.00002 -0.00003 2.03068 A1 2.12700 -0.00001 -0.00002 -0.00008 -0.00009 2.12691 A2 2.12598 -0.00001 0.00000 -0.00005 -0.00004 2.12594 A3 2.03020 0.00002 0.00001 0.00012 0.00014 2.03034 A4 2.17742 0.00000 0.00000 0.00001 0.00002 2.17743 A5 2.08922 -0.00001 -0.00001 -0.00010 -0.00011 2.08911 A6 2.01641 0.00001 0.00001 0.00009 0.00010 2.01650 A7 1.94359 0.00002 0.00003 0.00011 0.00013 1.94372 A8 1.92547 -0.00001 0.00001 -0.00006 -0.00006 1.92542 A9 1.91330 0.00000 -0.00003 -0.00002 -0.00005 1.91325 A10 1.90214 0.00001 0.00001 0.00010 0.00011 1.90225 A11 1.89835 0.00000 -0.00001 -0.00001 -0.00002 1.89833 A12 1.87965 -0.00001 0.00000 -0.00012 -0.00012 1.87954 A13 1.94351 0.00002 0.00003 0.00015 0.00018 1.94369 A14 1.89835 0.00000 -0.00001 -0.00001 -0.00002 1.89833 A15 1.90217 0.00001 0.00000 0.00009 0.00009 1.90226 A16 1.91333 -0.00001 -0.00003 -0.00004 -0.00007 1.91326 A17 1.92548 -0.00001 0.00000 -0.00007 -0.00006 1.92542 A18 1.87967 -0.00001 0.00000 -0.00013 -0.00013 1.87954 A19 2.17738 0.00000 0.00000 0.00003 0.00004 2.17742 A20 2.01643 0.00001 0.00000 0.00008 0.00009 2.01651 A21 2.08923 -0.00001 -0.00001 -0.00011 -0.00012 2.08911 A22 2.12701 -0.00001 -0.00002 -0.00008 -0.00010 2.12691 A23 2.12597 -0.00001 0.00001 -0.00005 -0.00004 2.12593 A24 2.03020 0.00002 0.00001 0.00013 0.00014 2.03034 D1 3.12624 0.00001 -0.00018 0.00032 0.00014 3.12637 D2 0.00353 0.00000 -0.00006 0.00010 0.00005 0.00358 D3 -0.01824 0.00000 0.00006 0.00014 0.00020 -0.01804 D4 -3.14094 0.00000 0.00018 -0.00007 0.00011 -3.14084 D5 -2.00752 -0.00001 -0.00011 -0.00094 -0.00105 -2.00858 D6 0.10699 0.00001 -0.00009 -0.00078 -0.00087 0.10612 D7 2.17409 -0.00001 -0.00010 -0.00098 -0.00108 2.17302 D8 1.11588 -0.00001 -0.00023 -0.00073 -0.00097 1.11492 D9 -3.05278 0.00001 -0.00021 -0.00058 -0.00078 -3.05357 D10 -0.98568 -0.00001 -0.00022 -0.00077 -0.00099 -0.98667 D11 -3.08796 0.00000 -0.00001 0.00020 0.00020 -3.08776 D12 -0.97762 0.00000 -0.00003 0.00024 0.00021 -0.97741 D13 1.06716 0.00000 -0.00004 0.00013 0.00009 1.06725 D14 1.06713 0.00000 -0.00003 0.00014 0.00011 1.06724 D15 -3.10572 0.00000 -0.00006 0.00018 0.00012 -3.10559 D16 -1.06093 0.00000 -0.00006 0.00007 0.00001 -1.06093 D17 -0.97761 0.00000 -0.00003 0.00023 0.00020 -0.97741 D18 1.13272 0.00001 -0.00006 0.00027 0.00022 1.13294 D19 -3.10568 0.00000 -0.00006 0.00016 0.00010 -3.10558 D20 -2.00608 -0.00001 -0.00024 -0.00168 -0.00193 -2.00800 D21 1.11720 -0.00001 -0.00036 -0.00141 -0.00177 1.11543 D22 2.17557 -0.00002 -0.00023 -0.00174 -0.00197 2.17360 D23 -0.98434 -0.00001 -0.00035 -0.00146 -0.00181 -0.98615 D24 0.10843 0.00000 -0.00021 -0.00152 -0.00173 0.10669 D25 -3.05148 0.00001 -0.00033 -0.00125 -0.00157 -3.05306 D26 3.12607 0.00001 -0.00018 0.00042 0.00024 3.12631 D27 -0.01843 0.00000 0.00008 0.00023 0.00031 -0.01812 D28 0.00350 0.00000 -0.00006 0.00013 0.00007 0.00357 D29 -3.14099 0.00000 0.00020 -0.00005 0.00014 -3.14085 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003518 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-7.405237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047630 0.034210 0.013670 2 6 0 -0.000032 0.007425 1.328649 3 6 0 1.269868 -0.009395 2.143269 4 6 0 1.414724 -1.335373 2.937795 5 6 0 2.645900 -1.321930 3.809899 6 6 0 3.681912 -2.119223 3.657726 7 1 0 -0.979059 0.031368 -0.519782 8 1 0 0.844357 0.062714 -0.584898 9 1 0 -0.915530 -0.021535 1.895235 10 1 0 2.132244 0.111242 1.498321 11 1 0 1.264021 0.820137 2.845489 12 1 0 0.531081 -1.470932 3.555909 13 1 0 1.457700 -2.162352 2.238894 14 1 0 2.651469 -0.583543 4.593956 15 1 0 4.541290 -2.060105 4.298127 16 1 0 3.712604 -2.867108 2.886711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316113 0.000000 3 C 2.504574 1.508818 0.000000 4 C 3.544678 2.528634 1.552570 0.000000 5 C 4.848254 3.863255 2.528610 1.508820 0.000000 6 C 5.641445 4.848086 3.544419 2.504568 1.316113 7 H 1.073378 2.091834 3.485854 4.421880 5.806710 8 H 1.074587 2.092298 2.762092 3.832667 4.947427 9 H 2.072835 1.077031 2.199462 2.871095 4.247440 10 H 2.638555 2.141534 1.083606 2.163242 2.767890 11 H 3.218277 2.135213 1.086863 2.162742 2.725459 12 H 3.892020 2.725492 2.162741 1.086861 2.135221 13 H 3.470234 2.767934 2.163249 1.083607 2.141537 14 H 5.352175 4.247579 2.871296 2.199467 1.077030 15 H 6.618226 5.806555 4.421655 3.485851 2.091835 16 H 5.550799 4.947137 3.832256 2.762078 2.092297 6 7 8 9 10 6 C 0.000000 7 H 6.618253 0.000000 8 H 5.550894 1.824847 0.000000 9 H 5.351929 2.416432 3.042262 0.000000 10 H 3.469795 3.709357 2.449655 3.076377 0.000000 11 H 3.891755 4.120512 3.537988 2.522268 1.752485 12 H 3.218443 4.598771 4.426793 2.636527 3.049699 13 H 2.638572 4.284915 3.647042 3.214564 2.484489 14 H 2.072836 6.301522 5.523028 4.508041 3.214853 15 H 1.073378 7.619762 6.482099 6.301313 4.284526 16 H 1.074587 6.482057 5.372408 5.522675 3.646331 11 12 13 14 15 11 H 0.000000 12 H 2.508166 0.000000 13 H 3.049706 1.752487 0.000000 14 H 2.636753 2.522111 3.076367 0.000000 15 H 4.598526 4.120654 3.709369 2.416438 0.000000 16 H 4.426401 3.538251 2.449681 3.042262 1.824848 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 -2.820785 0.617831 -0.002566 2 6 0 -1.929596 -0.346880 -0.087821 3 6 0 -0.557991 -0.308777 0.539699 4 6 0 0.558070 -0.309359 -0.539597 5 6 0 1.929655 -0.346886 0.088004 6 6 0 2.820657 0.617957 0.002292 7 1 0 -3.779633 0.547250 -0.479818 8 1 0 -2.629114 1.518645 0.551088 9 1 0 -2.157286 -1.235243 -0.652588 10 1 0 -0.451078 0.575349 1.157026 11 1 0 -0.425440 -1.176795 1.180204 12 1 0 0.425478 -1.178026 -1.179209 13 1 0 0.451215 0.574142 -1.157830 14 1 0 2.157473 -1.234894 0.653277 15 1 0 3.779477 0.547838 0.479668 16 1 0 2.628853 1.518421 -0.551885 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4056366 1.4224417 1.3777755 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 213.3003090171 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) = -231.692602349 A.U. after 8 cycles Convg = 0.6632D-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 0.000004294 -0.000005995 0.000001259 2 6 -0.000005740 -0.000002982 -0.000007639 3 6 0.000003182 -0.000049477 0.000033880 4 6 -0.000007172 0.000053188 -0.000027212 5 6 0.000009970 -0.000000655 0.000000202 6 6 -0.000001298 0.000001677 -0.000005529 7 1 -0.000003976 0.000004953 -0.000001492 8 1 0.000001824 0.000003043 -0.000001645 9 1 -0.000000830 0.000000460 0.000002789 10 1 0.000000375 0.000008347 -0.000006631 11 1 0.000004706 0.000011073 -0.000000867 12 1 -0.000006277 -0.000011272 0.000003175 13 1 0.000002035 -0.000008937 0.000002923 14 1 -0.000001287 0.000003060 0.000000442 15 1 0.000000803 -0.000002942 0.000006279 16 1 -0.000000609 -0.000003541 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053188 RMS 0.000013059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036528 RMS 0.000005868 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.36D+00 RLast= 5.08D-03 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00220 0.00317 0.00654 0.01584 0.01759 Eigenvalues --- 0.02860 0.02876 0.02877 0.04202 0.04236 Eigenvalues --- 0.05082 0.05190 0.05480 0.08367 0.09106 Eigenvalues --- 0.12683 0.12786 0.15746 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.16254 0.21491 0.21923 Eigenvalues --- 0.21996 0.22284 0.26841 0.31504 0.31941 Eigenvalues --- 0.32039 0.32051 0.32210 0.32610 0.33281 Eigenvalues --- 0.33414 0.33562 0.33642 0.33956 0.39318 Eigenvalues --- 0.57100 0.685361000.000001000.000001000.00000 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=-1.33250553D-08. Quartic linear search produced a step of 0.56001. Iteration 1 RMS(Cart)= 0.00079825 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.00000 0.00002 -0.00001 0.00001 2.48710 R2 2.02839 0.00000 0.00000 0.00001 0.00000 2.02839 R3 2.03068 0.00000 -0.00002 0.00002 0.00000 2.03068 R4 2.85125 0.00001 -0.00004 0.00005 0.00000 2.85126 R5 2.03529 0.00000 -0.00001 0.00001 0.00001 2.03530 R6 2.93393 -0.00004 -0.00013 -0.00004 -0.00017 2.93376 R7 2.04772 0.00001 0.00001 0.00001 0.00002 2.04774 R8 2.05387 0.00001 0.00002 0.00001 0.00003 2.05390 R9 2.85126 0.00001 -0.00005 0.00005 0.00000 2.85126 R10 2.05387 0.00001 0.00003 0.00001 0.00003 2.05390 R11 2.04772 0.00001 0.00001 0.00001 0.00002 2.04774 R12 2.48709 0.00000 0.00002 0.00000 0.00001 2.48710 R13 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R14 2.02839 0.00000 0.00000 0.00001 0.00000 2.02839 R15 2.03068 0.00000 -0.00002 0.00002 0.00000 2.03068 A1 2.12691 0.00000 -0.00005 0.00002 -0.00003 2.12688 A2 2.12594 0.00000 -0.00002 0.00003 0.00000 2.12594 A3 2.03034 0.00000 0.00008 -0.00005 0.00003 2.03037 A4 2.17743 0.00000 0.00001 0.00000 0.00001 2.17744 A5 2.08911 0.00000 -0.00006 0.00006 -0.00001 2.08910 A6 2.01650 0.00000 0.00005 -0.00005 0.00000 2.01651 A7 1.94372 0.00000 0.00008 0.00000 0.00007 1.94380 A8 1.92542 -0.00001 -0.00003 -0.00004 -0.00008 1.92534 A9 1.91325 0.00000 -0.00003 -0.00002 -0.00005 1.91320 A10 1.90225 0.00001 0.00006 0.00004 0.00009 1.90234 A11 1.89833 0.00000 -0.00001 0.00005 0.00004 1.89837 A12 1.87954 0.00000 -0.00007 -0.00002 -0.00009 1.87945 A13 1.94369 0.00000 0.00010 0.00000 0.00010 1.94380 A14 1.89833 0.00000 -0.00001 0.00005 0.00004 1.89837 A15 1.90226 0.00001 0.00005 0.00003 0.00009 1.90234 A16 1.91326 0.00000 -0.00004 -0.00002 -0.00006 1.91320 A17 1.92542 -0.00001 -0.00003 -0.00004 -0.00008 1.92534 A18 1.87954 0.00000 -0.00007 -0.00002 -0.00010 1.87945 A19 2.17742 0.00000 0.00002 0.00000 0.00002 2.17744 A20 2.01651 0.00000 0.00005 -0.00006 -0.00001 2.01650 A21 2.08911 0.00000 -0.00007 0.00006 -0.00001 2.08910 A22 2.12691 0.00000 -0.00006 0.00002 -0.00003 2.12688 A23 2.12593 0.00000 -0.00002 0.00003 0.00000 2.12594 A24 2.03034 0.00000 0.00008 -0.00005 0.00003 2.03037 D1 3.12637 0.00001 0.00008 0.00009 0.00017 3.12655 D2 0.00358 0.00000 0.00003 0.00001 0.00004 0.00362 D3 -0.01804 0.00000 0.00011 -0.00003 0.00008 -0.01796 D4 -3.14084 0.00000 0.00006 -0.00012 -0.00005 -3.14089 D5 -2.00858 0.00000 -0.00059 -0.00015 -0.00075 -2.00932 D6 0.10612 0.00000 -0.00049 -0.00014 -0.00063 0.10550 D7 2.17302 -0.00001 -0.00060 -0.00021 -0.00081 2.17221 D8 1.11492 0.00000 -0.00054 -0.00007 -0.00061 1.11430 D9 -3.05357 0.00001 -0.00044 -0.00006 -0.00050 -3.05406 D10 -0.98667 0.00000 -0.00055 -0.00013 -0.00068 -0.98735 D11 -3.08776 0.00000 0.00011 0.00001 0.00011 -3.08765 D12 -0.97741 0.00000 0.00012 0.00002 0.00013 -0.97728 D13 1.06725 0.00000 0.00005 0.00004 0.00009 1.06734 D14 1.06724 0.00000 0.00006 0.00004 0.00010 1.06734 D15 -3.10559 0.00000 0.00007 0.00005 0.00012 -3.10548 D16 -1.06093 0.00000 0.00000 0.00007 0.00007 -1.06086 D17 -0.97741 0.00000 0.00011 0.00002 0.00013 -0.97728 D18 1.13294 0.00000 0.00012 0.00003 0.00015 1.13309 D19 -3.10558 0.00000 0.00006 0.00005 0.00010 -3.10548 D20 -2.00800 0.00000 -0.00108 -0.00025 -0.00133 -2.00934 D21 1.11543 0.00000 -0.00099 -0.00015 -0.00114 1.11429 D22 2.17360 -0.00001 -0.00110 -0.00030 -0.00141 2.17219 D23 -0.98615 -0.00001 -0.00101 -0.00020 -0.00122 -0.98737 D24 0.10669 0.00000 -0.00097 -0.00024 -0.00121 0.10548 D25 -3.05306 0.00000 -0.00088 -0.00014 -0.00102 -3.05407 D26 3.12631 0.00001 0.00013 0.00010 0.00024 3.12654 D27 -0.01812 0.00000 0.00017 -0.00002 0.00016 -0.01796 D28 0.00357 0.00000 0.00004 0.00000 0.00004 0.00361 D29 -3.14085 0.00000 0.00008 -0.00012 -0.00004 -3.14089 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002523 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-2.158910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047947 0.034698 0.013618 2 6 0 -0.000195 0.007095 1.328581 3 6 0 1.269796 -0.009488 2.143067 4 6 0 1.415087 -1.335336 2.937553 5 6 0 2.646256 -1.321645 3.809662 6 6 0 3.681861 -2.119640 3.658355 7 1 0 -0.979449 0.031796 -0.519709 8 1 0 0.843960 0.064049 -0.585028 9 1 0 -0.915624 -0.022653 1.895243 10 1 0 2.132032 0.111454 1.497973 11 1 0 1.263844 0.820096 2.845250 12 1 0 0.531502 -1.471214 3.555711 13 1 0 1.458277 -2.162377 2.238723 14 1 0 2.652121 -0.582561 4.593067 15 1 0 4.541147 -2.060418 4.298873 16 1 0 3.712251 -2.868255 2.888036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316119 0.000000 3 C 2.504586 1.508820 0.000000 4 C 3.544976 2.528623 1.552479 0.000000 5 C 4.848540 3.863290 2.528623 1.508820 0.000000 6 C 5.642406 4.848544 3.544982 2.504586 1.316119 7 H 1.073379 2.091824 3.485855 4.422162 5.806978 8 H 1.074588 2.092305 2.762109 3.833151 4.947900 9 H 2.072839 1.077034 2.199466 2.870847 4.247278 10 H 2.638467 2.141489 1.083617 2.163239 2.768051 11 H 3.218040 2.135193 1.086879 2.162703 2.725474 12 H 3.892294 2.725474 2.162703 1.086879 2.135193 13 H 3.470870 2.768050 2.163239 1.083617 2.141489 14 H 5.351890 4.247275 2.870842 2.199466 1.077034 15 H 6.619117 5.806981 4.422166 3.485855 2.091824 16 H 5.552342 4.947907 3.833160 2.762110 2.092305 6 7 8 9 10 6 C 0.000000 7 H 6.619117 0.000000 8 H 5.552340 1.824864 0.000000 9 H 5.351896 2.416409 3.042269 0.000000 10 H 3.470879 3.709272 2.449545 3.076364 0.000000 11 H 3.892300 4.120283 3.537614 2.522464 1.752449 12 H 3.218036 4.599029 4.427233 2.636221 3.049725 13 H 2.638467 4.285539 3.648003 3.214312 2.484545 14 H 2.072839 6.301287 5.522701 4.507833 3.214305 15 H 1.073379 7.620570 6.483444 6.301292 4.285546 16 H 1.074588 6.483446 5.374726 5.522709 3.648018 11 12 13 14 15 11 H 0.000000 12 H 2.508224 0.000000 13 H 3.049725 1.752449 0.000000 14 H 2.636215 2.522467 3.076364 0.000000 15 H 4.599032 4.120280 3.709273 2.416408 0.000000 16 H 4.427241 3.537609 2.449545 3.042269 1.824865 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 2.821201 0.617546 0.002199 2 6 0 1.929623 -0.346730 0.088387 3 6 0 0.558156 -0.308842 -0.539453 4 6 0 -0.558155 -0.308830 0.539455 5 6 0 -1.929621 -0.346730 -0.088383 6 6 0 -2.821204 0.617543 -0.002205 7 1 0 3.779978 0.547058 0.479610 8 1 0 2.629959 1.517825 -0.552475 9 1 0 2.156914 -1.234582 0.654127 10 1 0 0.451551 0.574965 -1.157308 11 1 0 0.425758 -1.177153 -1.179619 12 1 0 -0.425758 -1.177126 1.179640 13 1 0 -0.451548 0.574990 1.157292 14 1 0 -2.156909 -1.234589 -0.654112 15 1 0 -3.779980 0.547045 -0.479616 16 1 0 -2.629965 1.517829 0.552457 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4128992 1.4221089 1.3775608 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 213.2969249839 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) = -231.692602373 A.U. after 14 cycles Convg = 0.2376D-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 0.000002218 -0.000001239 0.000011935 2 6 -0.000009677 -0.000001381 -0.000013082 3 6 0.000010332 -0.000009074 0.000012420 4 6 -0.000010930 0.000009338 -0.000011562 5 6 0.000015461 -0.000003137 0.000004799 6 6 -0.000009894 0.000007676 -0.000000904 7 1 -0.000001171 0.000001228 -0.000003728 8 1 -0.000000081 0.000000174 -0.000002100 9 1 0.000000974 -0.000000005 0.000002158 10 1 0.000000784 0.000000469 -0.000001221 11 1 -0.000000210 0.000001734 -0.000000064 12 1 -0.000000631 -0.000001088 0.000001215 13 1 0.000000405 -0.000001309 -0.000000505 14 1 -0.000002113 0.000000878 -0.000000455 15 1 0.000002927 -0.000002805 0.000001180 16 1 0.000001605 -0.000001459 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015461 RMS 0.000005763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010442 RMS 0.000002594 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.08D+00 RLast= 3.48D-03 DXMaxT set to 5.52D-01 Eigenvalues --- 0.00216 0.00314 0.00654 0.01584 0.01754 Eigenvalues --- 0.02848 0.02876 0.02877 0.04196 0.04235 Eigenvalues --- 0.04959 0.05203 0.05479 0.08249 0.09107 Eigenvalues --- 0.12684 0.12816 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16022 0.16254 0.21348 0.21929 Eigenvalues --- 0.21996 0.22325 0.25640 0.31504 0.32038 Eigenvalues --- 0.32050 0.32115 0.32346 0.32586 0.33281 Eigenvalues --- 0.33432 0.33562 0.33642 0.34024 0.38070 Eigenvalues --- 0.57100 0.706691000.000001000.000001000.00000 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 0.08884. Iteration 1 RMS(Cart)= 0.00006239 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 2.48710 -0.00001 0.00000 -0.00001 -0.00001 2.48710 R2 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.85126 0.00001 0.00000 0.00003 0.00003 2.85128 R5 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R6 2.93376 -0.00001 -0.00002 -0.00003 -0.00005 2.93371 R7 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R8 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.85126 0.00001 0.00000 0.00003 0.00003 2.85128 R10 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R12 2.48710 -0.00001 0.00000 -0.00001 -0.00001 2.48710 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.12688 0.00000 0.00000 0.00002 0.00001 2.12689 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.03037 0.00000 0.00000 -0.00002 -0.00002 2.03035 A4 2.17744 0.00000 0.00000 0.00000 0.00000 2.17744 A5 2.08910 0.00000 0.00000 0.00002 0.00002 2.08912 A6 2.01651 0.00000 0.00000 -0.00001 -0.00001 2.01649 A7 1.94380 0.00000 0.00001 -0.00001 0.00000 1.94379 A8 1.92534 0.00000 -0.00001 0.00000 0.00000 1.92534 A9 1.91320 0.00000 0.00000 -0.00001 -0.00001 1.91319 A10 1.90234 0.00000 0.00001 0.00000 0.00001 1.90235 A11 1.89837 0.00000 0.00000 0.00001 0.00001 1.89838 A12 1.87945 0.00000 -0.00001 0.00000 0.00000 1.87944 A13 1.94380 0.00000 0.00001 -0.00001 0.00000 1.94380 A14 1.89837 0.00000 0.00000 0.00001 0.00001 1.89838 A15 1.90234 0.00000 0.00001 0.00000 0.00001 1.90235 A16 1.91320 0.00000 -0.00001 -0.00001 -0.00001 1.91319 A17 1.92534 0.00000 -0.00001 0.00000 0.00000 1.92534 A18 1.87945 0.00000 -0.00001 0.00000 0.00000 1.87944 A19 2.17744 0.00000 0.00000 -0.00001 0.00000 2.17744 A20 2.01650 0.00000 0.00000 -0.00001 -0.00001 2.01649 A21 2.08910 0.00000 0.00000 0.00002 0.00002 2.08912 A22 2.12688 0.00000 0.00000 0.00002 0.00001 2.12689 A23 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A24 2.03037 0.00000 0.00000 -0.00002 -0.00002 2.03035 D1 3.12655 0.00000 0.00002 0.00002 0.00004 3.12658 D2 0.00362 0.00000 0.00000 0.00001 0.00001 0.00363 D3 -0.01796 0.00000 0.00001 0.00002 0.00002 -0.01794 D4 -3.14089 0.00000 0.00000 0.00001 0.00000 -3.14089 D5 -2.00932 0.00000 -0.00007 0.00000 -0.00006 -2.00939 D6 0.10550 0.00000 -0.00006 0.00000 -0.00005 0.10544 D7 2.17221 0.00000 -0.00007 0.00000 -0.00007 2.17214 D8 1.11430 0.00000 -0.00005 0.00001 -0.00004 1.11426 D9 -3.05406 0.00000 -0.00004 0.00001 -0.00003 -3.05410 D10 -0.98735 0.00000 -0.00006 0.00001 -0.00005 -0.98740 D11 -3.08765 0.00000 0.00001 0.00003 0.00004 -3.08760 D12 -0.97728 0.00000 0.00001 0.00003 0.00004 -0.97724 D13 1.06734 0.00000 0.00001 0.00004 0.00004 1.06738 D14 1.06734 0.00000 0.00001 0.00003 0.00004 1.06739 D15 -3.10548 0.00000 0.00001 0.00003 0.00004 -3.10544 D16 -1.06086 0.00000 0.00001 0.00004 0.00004 -1.06081 D17 -0.97728 0.00000 0.00001 0.00002 0.00004 -0.97724 D18 1.13309 0.00000 0.00001 0.00002 0.00003 1.13312 D19 -3.10548 0.00000 0.00001 0.00003 0.00004 -3.10544 D20 -2.00934 0.00000 -0.00012 0.00003 -0.00009 -2.00942 D21 1.11429 0.00000 -0.00010 0.00004 -0.00006 1.11423 D22 2.17219 0.00000 -0.00012 0.00003 -0.00009 2.17210 D23 -0.98737 0.00000 -0.00011 0.00004 -0.00007 -0.98744 D24 0.10548 0.00000 -0.00011 0.00003 -0.00008 0.10541 D25 -3.05407 0.00000 -0.00009 0.00003 -0.00006 -3.05413 D26 3.12654 0.00000 0.00002 0.00002 0.00004 3.12659 D27 -0.01796 0.00000 0.00001 0.00001 0.00002 -0.01793 D28 0.00361 0.00000 0.00000 0.00002 0.00002 0.00363 D29 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-9.165190D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.077 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5525 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8611 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8072 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3315 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.7581 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6968 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5372 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3714 -DE/DX = 0.0 ! ! A8 A(2,3,10) 110.3139 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.6183 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.9961 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.7683 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.6845 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3714 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7683 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9962 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.6183 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.3139 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.6844 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.7581 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5372 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6968 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8611 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8072 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3315 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.1379 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.2073 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.0291 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.9598 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -115.1257 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 6.0445 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 124.4582 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 63.8448 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -174.985 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -56.5712 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -176.9091 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -55.994 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 61.1542 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 61.1542 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -177.9307 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -60.7825 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -55.994 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.9211 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -177.9307 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -115.1265 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 63.8442 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 124.4575 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -56.5719 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 6.0438 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -174.9856 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.1378 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.0289 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2071 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047947 0.034698 0.013618 2 6 0 -0.000195 0.007095 1.328581 3 6 0 1.269796 -0.009488 2.143067 4 6 0 1.415087 -1.335336 2.937553 5 6 0 2.646256 -1.321645 3.809662 6 6 0 3.681861 -2.119640 3.658355 7 1 0 -0.979449 0.031796 -0.519709 8 1 0 0.843960 0.064049 -0.585028 9 1 0 -0.915624 -0.022653 1.895243 10 1 0 2.132032 0.111454 1.497973 11 1 0 1.263844 0.820096 2.845250 12 1 0 0.531502 -1.471214 3.555711 13 1 0 1.458277 -2.162377 2.238723 14 1 0 2.652121 -0.582561 4.593067 15 1 0 4.541147 -2.060418 4.298873 16 1 0 3.712251 -2.868255 2.888036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316119 0.000000 3 C 2.504586 1.508820 0.000000 4 C 3.544976 2.528623 1.552479 0.000000 5 C 4.848540 3.863290 2.528623 1.508820 0.000000 6 C 5.642406 4.848544 3.544982 2.504586 1.316119 7 H 1.073379 2.091824 3.485855 4.422162 5.806978 8 H 1.074588 2.092305 2.762109 3.833151 4.947900 9 H 2.072839 1.077034 2.199466 2.870847 4.247278 10 H 2.638467 2.141489 1.083617 2.163239 2.768051 11 H 3.218040 2.135193 1.086879 2.162703 2.725474 12 H 3.892294 2.725474 2.162703 1.086879 2.135193 13 H 3.470870 2.768050 2.163239 1.083617 2.141489 14 H 5.351890 4.247275 2.870842 2.199466 1.077034 15 H 6.619117 5.806981 4.422166 3.485855 2.091824 16 H 5.552342 4.947907 3.833160 2.762110 2.092305 6 7 8 9 10 6 C 0.000000 7 H 6.619117 0.000000 8 H 5.552340 1.824864 0.000000 9 H 5.351896 2.416409 3.042269 0.000000 10 H 3.470879 3.709272 2.449545 3.076364 0.000000 11 H 3.892300 4.120283 3.537614 2.522464 1.752449 12 H 3.218036 4.599029 4.427233 2.636221 3.049725 13 H 2.638467 4.285539 3.648003 3.214312 2.484545 14 H 2.072839 6.301287 5.522701 4.507833 3.214305 15 H 1.073379 7.620570 6.483444 6.301292 4.285546 16 H 1.074588 6.483446 5.374726 5.522709 3.648018 11 12 13 14 15 11 H 0.000000 12 H 2.508224 0.000000 13 H 3.049725 1.752449 0.000000 14 H 2.636215 2.522467 3.076364 0.000000 15 H 4.599032 4.120280 3.709273 2.416408 0.000000 16 H 4.427241 3.537609 2.449545 3.042269 1.824865 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 2.821201 0.617546 0.002199 2 6 0 1.929623 -0.346730 0.088387 3 6 0 0.558156 -0.308842 -0.539453 4 6 0 -0.558155 -0.308830 0.539455 5 6 0 -1.929621 -0.346730 -0.088383 6 6 0 -2.821204 0.617543 -0.002205 7 1 0 3.779978 0.547058 0.479610 8 1 0 2.629959 1.517825 -0.552475 9 1 0 2.156914 -1.234582 0.654127 10 1 0 0.451551 0.574965 -1.157308 11 1 0 0.425758 -1.177153 -1.179619 12 1 0 -0.425758 -1.177126 1.179640 13 1 0 -0.451548 0.574990 1.157292 14 1 0 -2.156909 -1.234589 -0.654112 15 1 0 -3.779980 0.547045 -0.479616 16 1 0 -2.629965 1.517829 0.552457 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4128992 1.4221089 1.3775608 ********************************************************************** 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 -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46334 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43973 0.51376 0.52703 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97509 0.99923 1.01454 1.02000 Alpha virt. eigenvalues -- 1.08622 1.10570 1.12083 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47146 1.62024 1.64193 1.73403 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99835 2.14842 2.23391 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.545288 -0.079766 0.000819 -0.000035 0.000000 2 C 0.545288 5.269492 0.272569 -0.081852 0.004570 -0.000035 3 C -0.079766 0.272569 5.464858 0.233700 -0.081852 0.000819 4 C 0.000819 -0.081852 0.233700 5.464858 0.272568 -0.079766 5 C -0.000035 0.004570 -0.081852 0.272568 5.269492 0.545288 6 C 0.000000 -0.000035 0.000819 -0.079766 0.545288 5.194367 7 H 0.396083 -0.051327 0.002631 -0.000068 0.000001 0.000000 8 H 0.399769 -0.054733 -0.001869 0.000055 -0.000002 0.000000 9 H -0.040751 0.397887 -0.040295 -0.000070 -0.000063 0.000000 10 H 0.001735 -0.047376 0.389215 -0.042664 0.000414 0.000843 11 H 0.000966 -0.048104 0.385496 -0.050089 0.000341 0.000192 12 H 0.000192 0.000341 -0.050089 0.385496 -0.048104 0.000966 13 H 0.000843 0.000414 -0.042664 0.389215 -0.047376 0.001735 14 H 0.000000 -0.000063 -0.000070 -0.040295 0.397887 -0.040751 15 H 0.000000 0.000001 -0.000068 0.002631 -0.051327 0.396083 16 H 0.000000 -0.000002 0.000055 -0.001869 -0.054733 0.399769 7 8 9 10 11 12 1 C 0.396083 0.399769 -0.040751 0.001735 0.000966 0.000192 2 C -0.051327 -0.054733 0.397887 -0.047376 -0.048104 0.000341 3 C 0.002631 -0.001869 -0.040295 0.389215 0.385496 -0.050089 4 C -0.000068 0.000055 -0.000070 -0.042664 -0.050089 0.385496 5 C 0.000001 -0.000002 -0.000063 0.000414 0.000341 -0.048104 6 C 0.000000 0.000000 0.000000 0.000843 0.000192 0.000966 7 H 0.466459 -0.021612 -0.002133 0.000057 -0.000062 0.000000 8 H -0.021612 0.468200 0.002314 0.002200 0.000057 0.000004 9 H -0.002133 0.002314 0.460074 0.002134 -0.000488 0.001576 10 H 0.000057 0.002200 0.002134 0.488033 -0.022514 0.003074 11 H -0.000062 0.000057 -0.000488 -0.022514 0.512171 -0.000965 12 H 0.000000 0.000004 0.001576 0.003074 -0.000965 0.512171 13 H -0.000009 0.000055 0.000191 -0.001120 0.003074 -0.022514 14 H 0.000000 0.000000 0.000002 0.000191 0.001576 -0.000488 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000062 16 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000057 13 14 15 16 1 C 0.000843 0.000000 0.000000 0.000000 2 C 0.000414 -0.000063 0.000001 -0.000002 3 C -0.042664 -0.000070 -0.000068 0.000055 4 C 0.389215 -0.040295 0.002631 -0.001869 5 C -0.047376 0.397887 -0.051327 -0.054733 6 C 0.001735 -0.040751 0.396083 0.399769 7 H -0.000009 0.000000 0.000000 0.000000 8 H 0.000055 0.000000 0.000000 0.000000 9 H 0.000191 0.000002 0.000000 0.000000 10 H -0.001120 0.000191 -0.000009 0.000055 11 H 0.003074 0.001576 0.000000 0.000004 12 H -0.022514 -0.000488 -0.000062 0.000057 13 H 0.488033 0.002134 0.000057 0.002200 14 H 0.002134 0.460075 -0.002133 0.002314 15 H 0.000057 -0.002133 0.466459 -0.021612 16 H 0.002200 0.002314 -0.021612 0.468200 Mulliken atomic charges: 1 1 C -0.419508 2 C -0.207067 3 C -0.452670 4 C -0.452670 5 C -0.207067 6 C -0.419509 7 H 0.209981 8 H 0.205564 9 H 0.219622 10 H 0.225733 11 H 0.218345 12 H 0.218345 13 H 0.225733 14 H 0.219622 15 H 0.209981 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003963 2 C 0.012555 3 C -0.008592 4 C -0.008591 5 C 0.012555 6 C -0.003964 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1940 YY= -37.1302 ZZ= -40.7050 XY= 0.0000 XZ= 1.8705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8796 ZZ= -1.6953 XY= 0.0000 XZ= 1.8705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0817 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8064 XXZ= 0.0000 XZZ= 0.0001 YZZ= -0.7235 YYZ= 0.0000 XYZ= -5.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2623 YYYY= -120.6600 ZZZZ= -94.9181 XXXY= 0.0003 XXXZ= 41.5870 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 1.2359 ZZZY= -0.0001 XXYY= -185.2394 XXZZ= -198.6983 YYZZ= -33.6495 XXYZ= -0.0001 YYXZ= -1.9389 ZZXY= 0.0000 N-N= 2.132969249839D+02 E-N=-9.647745045897D+02 KE= 2.312828847423D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31611864 B2=1.50882009 B3=1.55247901 B4=1.50881998 B5=1.31611878 B6=1.07337942 B7=1.07458755 B8=1.07703411 B9=1.08361654 B10=1.08687891 B11=1.0868789 B12=1.08361662 B13=1.07703421 B14=1.07337938 B15=1.07458751 A1=124.75809067 A2=111.37138959 A3=111.37142093 A4=124.75813421 A5=121.86110758 A6=121.80723198 A7=119.69678081 A8=110.31388118 A9=109.61834044 A10=108.76832316 A11=108.99616248 A12=115.53720278 A13=121.86107641 A14=121.80722218 D1=-115.12572121 D2=-176.90912583 D3=-115.12647092 D4=179.13793901 D5=-1.02911926 D6=-178.93066582 D7=6.04450131 D8=124.45821261 D9=-55.9940465 D10=61.15415579 D11=63.84416383 D12=179.1378184 D13=-1.02893794 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt hf/3-21g geom=connectivity||Anti Opt||0,1|C,-0.0479472882,0.0346979608,0.01361 84725|C,-0.0001945587,0.0070945077,1.3285808329|C,1.2697956286,-0.0094 879581,2.1430671798|C,1.4150871277,-1.3353362834,2.9375529748|C,2.6462 560472,-1.3216449165,3.8096615482|C,3.6818613717,-2.1196401987,3.65835 46423|H,-0.9794494843,0.0317956477,-0.5197093982|H,0.8439601463,0.0640 494665,-0.5850283576|H,-0.9156244891,-0.0226533014,1.8952426292|H,2.13 20316659,0.1114540805,1.4979727397|H,1.2638441787,0.8200964453,2.84524 9544|H,0.5315017087,-1.4712141119,3.5557113354|H,1.4582769065,-2.16237 65523,2.238722508|H,2.6521212872,-0.5825613616,4.5930667982|H,4.541147 4635,-2.0604176432,4.2988727023|H,3.7122506413,-2.8682552947,2.8880363 628||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024|RMSD=2.376e-00 9|RMSF=5.763e-006|Thermal=0.|Dipole=-0.0407389,0.0317714,0.0604678|PG= C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 12:20:09 2009.