Entering Link 1 = C:\G03W\l1.exe PID= 4368. 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 16-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kcm08\Year 3 Christmas term lab reports --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44136 -0.02318 -0.32065 H -1.88625 0.05835 -1.297 C -0.7576 1.20831 0.21168 H -1.22713 2.10682 -0.17264 H -0.8141 1.23788 1.29345 C -1.41275 -1.18861 0.29145 H -0.96709 -1.30929 1.25896 H -1.83465 -2.07279 -0.1482 C 1.44137 -0.02319 0.32064 H 1.8862 0.05831 1.297 C 0.75761 1.20832 -0.21167 H 1.22715 2.10682 0.17264 H 0.81408 1.23788 -1.29345 C 1.41273 -1.18862 -0.29146 H 0.96722 -1.30928 -1.25894 H 1.83456 -2.07282 0.14824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.5058 estimate D2E/DX2 ! ! R3 R(1,6) 1.3167 estimate D2E/DX2 ! ! R4 R(3,4) 1.0842 estimate D2E/DX2 ! ! R5 R(3,5) 1.0837 estimate D2E/DX2 ! ! R6 R(3,11) 1.5732 estimate D2E/DX2 ! ! R7 R(6,7) 1.072 estimate D2E/DX2 ! ! R8 R(6,8) 1.0738 estimate D2E/DX2 ! ! R9 R(9,10) 1.076 estimate D2E/DX2 ! ! R10 R(9,11) 1.5058 estimate D2E/DX2 ! ! R11 R(9,14) 1.3167 estimate D2E/DX2 ! ! R12 R(11,12) 1.0842 estimate D2E/DX2 ! ! R13 R(11,13) 1.0837 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.5221 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8585 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.3436 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.8421 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.5815 estimate D2E/DX2 ! ! A6 A(1,3,11) 110.0114 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.9792 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.7663 estimate D2E/DX2 ! ! A9 A(5,3,11) 108.593 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8852 estimate D2E/DX2 ! ! A11 A(1,6,8) 122.0012 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.1136 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.5217 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.8583 estimate D2E/DX2 ! ! A15 A(11,9,14) 123.3437 estimate D2E/DX2 ! ! A16 A(3,11,9) 110.0111 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.7672 estimate D2E/DX2 ! ! A18 A(3,11,13) 108.5914 estimate D2E/DX2 ! ! A19 A(9,11,12) 110.843 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.5814 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.9793 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8867 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.9996 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.1137 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 30.2478 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 149.9676 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -90.0838 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -155.8066 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -36.0868 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 83.8618 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.2332 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.8202 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 5.4804 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -174.573 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -58.995 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 179.4255 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 62.1513 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 179.427 estimate D2E/DX2 ! ! D15 D(4,3,11,12) 57.8475 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -59.4267 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 62.1525 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -59.4269 estimate D2E/DX2 ! ! D19 D(5,3,11,13) -176.7011 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -90.0806 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 30.2524 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 149.973 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 83.8604 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -155.8065 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -36.086 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 179.2377 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -0.8192 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 5.4896 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -174.5674 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 -1.441363 -0.023184 -0.320651 2 1 0 -1.886252 0.058346 -1.297001 3 6 0 -0.757595 1.208313 0.211678 4 1 0 -1.227127 2.106817 -0.172643 5 1 0 -0.814097 1.237879 1.293452 6 6 0 -1.412748 -1.188608 0.291445 7 1 0 -0.967085 -1.309287 1.258960 8 1 0 -1.834653 -2.072791 -0.148201 9 6 0 1.441368 -0.023193 0.320644 10 1 0 1.886198 0.058309 1.296998 11 6 0 0.757610 1.208315 -0.211667 12 1 0 1.227150 2.106815 0.172639 13 1 0 0.814082 1.237878 -1.293448 14 6 0 1.412728 -1.188621 -0.291458 15 1 0 0.967223 -1.309278 -1.258942 16 1 0 1.834559 -2.072816 0.148242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 C 1.505821 2.207352 0.000000 4 H 2.145858 2.427933 1.084192 0.000000 5 H 2.142212 3.041589 1.083652 1.753591 0.000000 6 C 1.316698 2.074189 2.486125 3.333115 2.692627 7 H 2.091452 3.041089 2.734775 3.713068 2.551989 8 H 2.094112 2.421600 3.472061 4.223601 3.752390 9 C 2.953201 3.700875 2.522681 3.449803 2.761119 10 H 3.700823 4.578232 3.080596 4.006123 2.946692 11 C 2.522687 3.080647 1.573235 2.178993 2.176355 12 H 3.449810 4.006163 2.179000 2.478446 2.485550 13 H 2.761095 2.946712 2.176338 2.485517 3.056635 14 C 3.083007 3.667330 3.272421 4.224081 3.654941 15 H 2.887164 3.164516 3.387622 4.202966 4.021918 16 H 3.892623 4.524932 4.181996 5.190975 4.391763 6 7 8 9 10 6 C 0.000000 7 H 1.072037 0.000000 8 H 1.073812 1.820910 0.000000 9 C 3.083022 2.887061 3.892683 0.000000 10 H 3.667286 3.164331 4.524922 1.076003 0.000000 11 C 3.272433 3.387571 4.182046 1.505819 2.207328 12 H 4.224096 4.202917 5.191019 2.145863 2.427942 13 H 3.654927 4.021864 4.391801 2.142214 3.041583 14 C 2.884977 2.842862 3.368644 1.316705 2.074175 15 H 2.842978 3.175119 3.109213 2.091392 3.040993 16 H 3.368580 3.109000 3.681168 2.094105 2.421570 11 12 13 14 15 11 C 0.000000 12 H 1.084187 0.000000 13 H 1.083657 1.753593 0.000000 14 C 2.486131 3.333125 2.692630 0.000000 15 H 2.734776 3.713042 2.551989 1.071941 0.000000 16 H 3.472056 4.223607 3.752404 1.073815 1.820832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441363 -0.023184 -0.320651 2 1 0 -1.886252 0.058346 -1.297001 3 6 0 -0.757595 1.208313 0.211678 4 1 0 -1.227127 2.106817 -0.172643 5 1 0 -0.814097 1.237879 1.293452 6 6 0 -1.412748 -1.188608 0.291445 7 1 0 -0.967085 -1.309287 1.258960 8 1 0 -1.834653 -2.072791 -0.148201 9 6 0 1.441368 -0.023193 0.320644 10 1 0 1.886198 0.058309 1.296998 11 6 0 0.757610 1.208315 -0.211667 12 1 0 1.227150 2.106815 0.172639 13 1 0 0.814082 1.237878 -1.293448 14 6 0 1.412728 -1.188621 -0.291458 15 1 0 0.967223 -1.309278 -1.258942 16 1 0 1.834559 -2.072816 0.148242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6472733 3.4288197 2.2473141 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 227.4135159904 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) = -231.681048230 A.U. after 11 cycles Convg = 0.5094D-08 -V/T = 2.0015 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 -- -11.16639 -11.16628 -11.16176 -11.16163 -11.15225 Alpha occ. eigenvalues -- -11.15173 -1.10016 -1.03814 -0.97365 -0.86414 Alpha occ. eigenvalues -- -0.75633 -0.74676 -0.65544 -0.63507 -0.59990 Alpha occ. eigenvalues -- -0.57563 -0.55172 -0.51845 -0.51243 -0.46676 Alpha occ. eigenvalues -- -0.46354 -0.36544 -0.33673 Alpha virt. eigenvalues -- 0.18237 0.19731 0.29039 0.29307 0.31729 Alpha virt. eigenvalues -- 0.32672 0.33231 0.36409 0.36625 0.37545 Alpha virt. eigenvalues -- 0.38506 0.39175 0.44551 0.50396 0.52969 Alpha virt. eigenvalues -- 0.58688 0.59603 0.86822 0.87623 0.92540 Alpha virt. eigenvalues -- 0.94079 0.96964 1.02851 1.04489 1.04541 Alpha virt. eigenvalues -- 1.07515 1.08237 1.11710 1.14102 1.18429 Alpha virt. eigenvalues -- 1.20007 1.24986 1.29861 1.32054 1.34397 Alpha virt. eigenvalues -- 1.35197 1.37661 1.39721 1.41009 1.45323 Alpha virt. eigenvalues -- 1.45673 1.51319 1.58857 1.61954 1.69069 Alpha virt. eigenvalues -- 1.76301 1.87352 1.97861 2.15838 2.35797 Alpha virt. eigenvalues -- 2.55190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310011 0.403071 0.284010 -0.042135 -0.047724 0.538623 2 H 0.403071 0.459516 -0.037770 -0.002038 0.002057 -0.042510 3 C 0.284010 -0.037770 5.448376 0.387902 0.391618 -0.090520 4 H -0.042135 -0.002038 0.387902 0.498957 -0.023496 0.002771 5 H -0.047724 0.002057 0.391618 -0.023496 0.496450 0.000363 6 C 0.538623 -0.042510 -0.090520 0.002771 0.000363 5.206384 7 H -0.053594 0.002275 -0.002032 0.000029 0.001757 0.400719 8 H -0.050659 -0.002210 0.002612 -0.000053 0.000018 0.395114 9 C -0.013197 0.000102 -0.094922 0.003819 -0.001448 -0.008215 10 H 0.000102 0.000003 0.001216 -0.000042 0.000632 -0.000013 11 C -0.094920 0.001216 0.242456 -0.039621 -0.042286 -0.000996 12 H 0.003819 -0.000042 -0.039621 -0.001032 -0.001436 -0.000041 13 H -0.001448 0.000632 -0.042289 -0.001436 0.002818 0.000327 14 C -0.008213 -0.000013 -0.000997 -0.000041 0.000327 -0.014691 15 H 0.000370 0.000115 -0.000003 -0.000003 0.000025 0.000119 16 H 0.000111 0.000000 -0.000056 0.000001 0.000000 0.000615 7 8 9 10 11 12 1 C -0.053594 -0.050659 -0.013197 0.000102 -0.094920 0.003819 2 H 0.002275 -0.002210 0.000102 0.000003 0.001216 -0.000042 3 C -0.002032 0.002612 -0.094922 0.001216 0.242456 -0.039621 4 H 0.000029 -0.000053 0.003819 -0.000042 -0.039621 -0.001032 5 H 0.001757 0.000018 -0.001448 0.000632 -0.042286 -0.001436 6 C 0.400719 0.395114 -0.008215 -0.000013 -0.000996 -0.000041 7 H 0.462748 -0.022153 0.000369 0.000115 -0.000003 -0.000003 8 H -0.022153 0.472121 0.000111 0.000000 -0.000056 0.000001 9 C 0.000369 0.000111 5.310000 0.403074 0.284010 -0.042134 10 H 0.000115 0.000000 0.403074 0.459516 -0.037773 -0.002038 11 C -0.000003 -0.000056 0.284010 -0.037773 5.448375 0.387902 12 H -0.000003 0.000001 -0.042134 -0.002038 0.387902 0.498955 13 H 0.000025 0.000000 -0.047724 0.002057 0.391617 -0.023495 14 C 0.000118 0.000615 0.538638 -0.042510 -0.090520 0.002771 15 H 0.000113 0.000074 -0.053593 0.002275 -0.002031 0.000029 16 H 0.000074 -0.000011 -0.050660 -0.002210 0.002612 -0.000053 13 14 15 16 1 C -0.001448 -0.008213 0.000370 0.000111 2 H 0.000632 -0.000013 0.000115 0.000000 3 C -0.042289 -0.000997 -0.000003 -0.000056 4 H -0.001436 -0.000041 -0.000003 0.000001 5 H 0.002818 0.000327 0.000025 0.000000 6 C 0.000327 -0.014691 0.000119 0.000615 7 H 0.000025 0.000118 0.000113 0.000074 8 H 0.000000 0.000615 0.000074 -0.000011 9 C -0.047724 0.538638 -0.053593 -0.050660 10 H 0.002057 -0.042510 0.002275 -0.002210 11 C 0.391617 -0.090520 -0.002031 0.002612 12 H -0.023495 0.002771 0.000029 -0.000053 13 H 0.496457 0.000364 0.001757 0.000018 14 C 0.000364 5.206370 0.400725 0.395113 15 H 0.001757 0.400725 0.462727 -0.022155 16 H 0.000018 0.395113 -0.022155 0.472129 Mulliken atomic charges: 1 1 C -0.228225 2 H 0.215596 3 C -0.449980 4 H 0.216417 5 H 0.220323 6 C -0.388049 7 H 0.209443 8 H 0.204476 9 C -0.228229 10 H 0.215597 11 C -0.449982 12 H 0.216418 13 H 0.220320 14 C -0.388053 15 H 0.209457 16 H 0.204472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012629 2 H 0.000000 3 C -0.013240 4 H 0.000000 5 H 0.000000 6 C 0.025870 7 H 0.000000 8 H 0.000000 9 C -0.012632 10 H 0.000000 11 C -0.013244 12 H 0.000000 13 H 0.000000 14 C 0.025876 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 611.8402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1436 Z= 0.0000 Tot= 0.1436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7264 YY= -36.5804 ZZ= -37.3352 XY= 0.0000 XZ= 2.3565 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8457 YY= 2.3002 ZZ= 1.5455 XY= 0.0000 XZ= 2.3565 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -2.8468 ZZZ= -0.0003 XYY= -0.0001 XXY= -0.4561 XXZ= -0.0006 XZZ= 0.0004 YZZ= -0.1620 YYZ= 0.0000 XYZ= -0.1340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -464.9433 YYYY= -310.1484 ZZZZ= -88.7631 XXXY= 0.0014 XXXZ= 17.3468 YYYX= 0.0003 YYYZ= 0.0002 ZZZX= 4.0322 ZZZY= 0.0004 XXYY= -116.6857 XXZZ= -84.2780 YYZZ= -69.1508 XXYZ= 0.0005 YYXZ= 3.4390 ZZXY= -0.0008 N-N= 2.274135159904D+02 E-N=-9.932785777943D+02 KE= 2.313301185965D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002701009 0.000302506 0.000131863 2 1 -0.000211512 0.000225644 0.000038375 3 6 0.001641618 -0.001237159 0.000845157 4 1 0.000047398 -0.000045682 0.000293972 5 1 0.000114506 -0.000258577 0.000122312 6 6 -0.009693596 0.000945058 0.000549141 7 1 -0.000773663 -0.000111914 -0.000151100 8 1 -0.001243410 0.000180354 -0.000002786 9 6 0.002689479 0.000293245 -0.000145730 10 1 0.000217649 0.000226529 -0.000022645 11 6 -0.001641426 -0.001240864 -0.000854408 12 1 -0.000046390 -0.000043088 -0.000292016 13 1 -0.000112897 -0.000257908 -0.000119234 14 6 0.009731161 0.000959565 -0.000482693 15 1 0.000737251 -0.000119371 0.000088226 16 1 0.001244842 0.000181661 0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731161 RMS 0.002143711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038544861 RMS 0.008933895 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00689 0.00689 0.01745 0.01745 Eigenvalues --- 0.03191 0.03191 0.03191 0.03191 0.04369 Eigenvalues --- 0.04369 0.05520 0.05520 0.08857 0.08857 Eigenvalues --- 0.12525 0.12525 0.15945 0.15945 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21937 0.21937 Eigenvalues --- 0.22014 0.22014 0.25766 0.31774 0.31774 Eigenvalues --- 0.35493 0.35493 0.35556 0.35557 0.36479 Eigenvalues --- 0.36482 0.36752 0.36752 0.36974 0.36986 Eigenvalues --- 0.62760 0.627611000.000001000.000001000.00000 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=-3.13208837D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.21646152 RMS(Int)= 0.00581273 Iteration 2 RMS(Cart)= 0.01105143 RMS(Int)= 0.00057147 Iteration 3 RMS(Cart)= 0.00004676 RMS(Int)= 0.00057088 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 0.00007 0.00000 0.00009 0.00009 2.03349 R2 2.84559 0.00518 0.00000 0.00781 0.00781 2.85340 R3 2.48820 -0.00097 0.00000 -0.00077 -0.00077 2.48743 R4 2.04883 -0.00016 0.00000 -0.00022 -0.00022 2.04860 R5 2.04781 0.00011 0.00000 0.00015 0.00015 2.04795 R6 2.97298 0.01284 0.00000 0.02338 0.02338 2.99636 R7 2.02586 -0.00045 0.00000 -0.00058 -0.00058 2.02527 R8 2.02921 0.00034 0.00000 0.00045 0.00045 2.02966 R9 2.03335 0.00009 0.00000 0.00012 0.00012 2.03347 R10 2.84559 0.00518 0.00000 0.00781 0.00781 2.85340 R11 2.48821 -0.00098 0.00000 -0.00078 -0.00078 2.48743 R12 2.04882 -0.00016 0.00000 -0.00022 -0.00022 2.04860 R13 2.04782 0.00011 0.00000 0.00014 0.00014 2.04796 R14 2.02568 -0.00037 0.00000 -0.00049 -0.00049 2.02519 R15 2.02922 0.00034 0.00000 0.00045 0.00045 2.02966 A1 2.03370 -0.00569 0.00000 -0.01097 -0.01136 2.02234 A2 2.09192 -0.00489 0.00000 -0.00830 -0.00869 2.08324 A3 2.15275 0.01104 0.00000 0.02398 0.02359 2.17634 A4 1.93456 -0.01351 0.00000 -0.03984 -0.03880 1.89576 A5 1.93001 -0.00896 0.00000 -0.00158 -0.00346 1.92655 A6 1.92006 0.03854 0.00000 0.08598 0.08556 2.00562 A7 1.88459 0.00511 0.00000 -0.00627 -0.00674 1.87785 A8 1.89833 -0.01481 0.00000 -0.04256 -0.04160 1.85673 A9 1.89530 -0.00714 0.00000 0.00248 0.00090 1.89620 A10 2.12730 0.00069 0.00000 0.00189 0.00187 2.12917 A11 2.12932 -0.00079 0.00000 -0.00216 -0.00218 2.12714 A12 2.02657 0.00010 0.00000 0.00027 0.00024 2.02681 A13 2.03369 -0.00568 0.00000 -0.01096 -0.01135 2.02233 A14 2.09192 -0.00489 0.00000 -0.00829 -0.00868 2.08324 A15 2.15275 0.01104 0.00000 0.02397 0.02358 2.17633 A16 1.92006 0.03854 0.00000 0.08598 0.08556 2.00561 A17 1.89835 -0.01481 0.00000 -0.04256 -0.04160 1.85674 A18 1.89528 -0.00713 0.00000 0.00248 0.00090 1.89618 A19 1.93457 -0.01351 0.00000 -0.03984 -0.03880 1.89577 A20 1.93001 -0.00896 0.00000 -0.00158 -0.00346 1.92655 A21 1.88459 0.00511 0.00000 -0.00627 -0.00674 1.87785 A22 2.12732 0.00068 0.00000 0.00188 0.00186 2.12918 A23 2.12929 -0.00078 0.00000 -0.00216 -0.00218 2.12712 A24 2.02657 0.00010 0.00000 0.00027 0.00025 2.02682 D1 0.52792 0.00329 0.00000 0.02809 0.02776 0.55569 D2 2.61743 -0.00493 0.00000 -0.00668 -0.00682 2.61060 D3 -1.57226 0.00528 0.00000 0.05070 0.05118 -1.52108 D4 -2.71934 0.00805 0.00000 0.07896 0.07863 -2.64071 D5 -0.62983 -0.00018 0.00000 0.04419 0.04404 -0.58579 D6 1.46366 0.01004 0.00000 0.10157 0.10205 1.56571 D7 3.12821 0.00296 0.00000 0.03045 0.03047 -3.12451 D8 -0.01432 0.00148 0.00000 0.01813 0.01815 0.00383 D9 0.09565 -0.00194 0.00000 -0.02197 -0.02199 0.07366 D10 -3.04687 -0.00342 0.00000 -0.03430 -0.03431 -3.08118 D11 -1.02966 -0.00874 0.00000 -0.08017 -0.08131 -1.11096 D12 3.13157 -0.00666 0.00000 -0.05750 -0.05779 3.07378 D13 1.08475 -0.00060 0.00000 -0.02784 -0.02812 1.05663 D14 3.13159 -0.00666 0.00000 -0.05751 -0.05779 3.07380 D15 1.00963 -0.00459 0.00000 -0.03483 -0.03427 0.97536 D16 -1.03719 0.00148 0.00000 -0.00517 -0.00460 -1.04179 D17 1.08477 -0.00060 0.00000 -0.02784 -0.02812 1.05665 D18 -1.03719 0.00148 0.00000 -0.00517 -0.00460 -1.04179 D19 -3.08402 0.00754 0.00000 0.02450 0.02507 -3.05895 D20 -1.57220 0.00528 0.00000 0.05068 0.05117 -1.52104 D21 0.52800 0.00329 0.00000 0.02807 0.02774 0.55575 D22 2.61752 -0.00494 0.00000 -0.00670 -0.00685 2.61068 D23 1.46364 0.01004 0.00000 0.10157 0.10205 1.56569 D24 -2.71934 0.00805 0.00000 0.07896 0.07863 -2.64071 D25 -0.62982 -0.00018 0.00000 0.04419 0.04404 -0.58578 D26 3.12829 0.00296 0.00000 0.03042 0.03043 -3.12447 D27 -0.01430 0.00148 0.00000 0.01813 0.01814 0.00384 D28 0.09581 -0.00195 0.00000 -0.02203 -0.02204 0.07377 D29 -3.04678 -0.00343 0.00000 -0.03432 -0.03433 -3.08111 Item Value Threshold Converged? Maximum Force 0.038545 0.000450 NO RMS Force 0.008934 0.000300 NO Maximum Displacement 0.803346 0.001800 NO RMS Displacement 0.217501 0.001200 NO Predicted change in Energy=-1.358769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572709 -0.015805 -0.299615 2 1 0 -2.012672 0.115119 -1.272873 3 6 0 -0.761981 1.147738 0.218890 4 1 0 -1.190420 2.066546 -0.165102 5 1 0 -0.811711 1.190162 1.300647 6 6 0 -1.716666 -1.165847 0.324321 7 1 0 -1.309557 -1.336894 1.300848 8 1 0 -2.259741 -1.983546 -0.111594 9 6 0 1.572718 -0.015809 0.299615 10 1 0 2.012641 0.115089 1.272881 11 6 0 0.761996 1.147740 -0.218882 12 1 0 1.190441 2.066549 0.165094 13 1 0 0.811702 1.190155 -1.300644 14 6 0 1.716651 -1.165856 -0.324326 15 1 0 1.309631 -1.336876 -1.300845 16 1 0 2.259671 -1.983572 0.111630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076075 0.000000 3 C 1.509954 2.203608 0.000000 4 H 2.121420 2.389838 1.084075 0.000000 5 H 2.143435 3.036615 1.083730 1.749255 0.000000 6 C 1.316289 2.068700 2.505038 3.311319 2.706092 7 H 2.091891 3.037557 2.764754 3.707642 2.575628 8 H 2.092694 2.411225 3.486752 4.189219 3.763461 9 C 3.201998 3.917254 2.609823 3.491002 2.853407 10 H 3.917221 4.762773 3.142577 4.016912 3.022171 11 C 2.609829 3.142608 1.585607 2.158477 2.187995 12 H 3.491010 4.016934 2.158485 2.403649 2.462955 13 H 2.853387 3.022178 2.187981 2.462927 3.066298 14 C 3.484698 4.055673 3.433863 4.350268 3.818896 15 H 3.324993 3.625847 3.574140 4.373037 4.201640 16 H 4.327629 4.957244 4.352814 5.327585 4.573809 6 7 8 9 10 6 C 0.000000 7 H 1.071728 0.000000 8 H 1.074050 1.820989 0.000000 9 C 3.484716 3.324942 4.327681 0.000000 10 H 4.055650 3.625746 4.957246 1.076064 0.000000 11 C 3.433878 3.574117 4.352856 1.509952 2.203596 12 H 4.350288 4.373025 5.327624 2.121425 2.389854 13 H 3.818887 4.201604 4.573836 2.143437 3.036618 14 C 3.494053 3.439241 4.065165 1.316292 2.068695 15 H 3.439315 3.691742 3.817449 2.091866 3.037514 16 H 4.065116 3.817305 4.524921 2.092686 2.411204 11 12 13 14 15 11 C 0.000000 12 H 1.084072 0.000000 13 H 1.083734 1.749256 0.000000 14 C 2.505037 3.311324 2.706089 0.000000 15 H 2.764754 3.707625 2.575620 1.071683 0.000000 16 H 3.486744 4.189223 3.763466 1.074052 1.820955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563117 -0.009187 -0.346201 2 1 0 -1.973974 0.121738 -1.332098 3 6 0 -0.768146 1.154354 0.196159 4 1 0 -1.184988 2.073163 -0.200389 5 1 0 -0.849987 1.196777 1.275962 6 6 0 -1.725545 -1.159230 0.273183 7 1 0 -1.347622 -1.330278 1.261372 8 1 0 -2.255432 -1.976928 -0.178672 9 6 0 1.563123 -0.009196 0.346197 10 1 0 1.973942 0.121700 1.332102 11 6 0 0.768162 1.154354 -0.196151 12 1 0 1.185014 2.073162 0.200383 13 1 0 0.849979 1.196770 -1.275959 14 6 0 1.725525 -1.159242 -0.273193 15 1 0 1.347691 -1.330261 -1.261372 16 1 0 2.255355 -1.976960 0.178700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9039771 2.7153764 1.9620209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9975682175 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) = -231.687133573 A.U. after 12 cycles Convg = 0.5163D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007566174 -0.002129443 -0.003189247 2 1 0.000889777 -0.000104913 -0.000693629 3 6 0.005985691 0.000556570 0.001541299 4 1 -0.000019238 0.001694967 0.001721355 5 1 0.000800159 -0.001081634 0.000432287 6 6 -0.003698333 0.000721994 0.000399452 7 1 0.002127611 -0.000464678 0.000682698 8 1 -0.000962842 0.000807774 0.000278087 9 6 -0.007573882 -0.002134272 0.003182557 10 1 -0.000886680 -0.000104292 0.000700963 11 6 -0.005985327 0.000554711 -0.001546904 12 1 0.000019415 0.001696326 -0.001720016 13 1 -0.000798746 -0.001081197 -0.000430418 14 6 0.003716214 0.000729851 -0.000366018 15 1 -0.002143659 -0.000470163 -0.000712470 16 1 0.000963667 0.000808400 -0.000279996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007573882 RMS 0.002423662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011872135 RMS 0.002250364 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= 4.48D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00689 0.00784 0.01733 0.01831 Eigenvalues --- 0.03176 0.03191 0.03191 0.03198 0.03858 Eigenvalues --- 0.04447 0.05443 0.05769 0.09612 0.09640 Eigenvalues --- 0.13052 0.13052 0.15983 0.15986 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.21914 0.22004 Eigenvalues --- 0.22036 0.24839 0.31600 0.31774 0.35469 Eigenvalues --- 0.35493 0.35554 0.35556 0.36477 0.36481 Eigenvalues --- 0.36746 0.36752 0.36893 0.36980 0.47311 Eigenvalues --- 0.62760 0.627681000.000001000.000001000.00000 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=-2.13865379D-03. Quartic linear search produced a step of -0.11484. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.03812750 RMS(Int)= 0.00069842 Iteration 2 RMS(Cart)= 0.00178709 RMS(Int)= 0.00004976 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00004975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03349 0.00025 -0.00001 0.00044 0.00043 2.03391 R2 2.85340 -0.00141 -0.00090 -0.00236 -0.00326 2.85014 R3 2.48743 -0.00001 0.00009 -0.00005 0.00004 2.48746 R4 2.04860 0.00083 0.00003 0.00146 0.00149 2.05009 R5 2.04795 0.00035 -0.00002 0.00063 0.00061 2.04857 R6 2.99636 -0.01187 -0.00268 -0.02759 -0.03027 2.96609 R7 2.02527 0.00150 0.00007 0.00252 0.00259 2.02786 R8 2.02966 -0.00024 -0.00005 -0.00039 -0.00044 2.02922 R9 2.03347 0.00026 -0.00001 0.00045 0.00044 2.03391 R10 2.85340 -0.00141 -0.00090 -0.00236 -0.00325 2.85014 R11 2.48743 -0.00001 0.00009 -0.00006 0.00003 2.48746 R12 2.04860 0.00084 0.00002 0.00147 0.00149 2.05009 R13 2.04796 0.00035 -0.00002 0.00063 0.00061 2.04857 R14 2.02519 0.00154 0.00006 0.00258 0.00264 2.02782 R15 2.02966 -0.00024 -0.00005 -0.00039 -0.00044 2.02923 A1 2.02234 -0.00044 0.00130 -0.00167 -0.00046 2.02187 A2 2.08324 0.00009 0.00100 0.00067 0.00158 2.08481 A3 2.17634 0.00041 -0.00271 0.00272 -0.00008 2.17626 A4 1.89576 0.00274 0.00446 0.00829 0.01263 1.90839 A5 1.92655 0.00237 0.00040 0.00493 0.00543 1.93198 A6 2.00562 -0.00743 -0.00982 -0.01800 -0.02779 1.97783 A7 1.87785 -0.00112 0.00077 0.00129 0.00204 1.87989 A8 1.85673 0.00157 0.00478 0.00119 0.00593 1.86267 A9 1.89620 0.00213 -0.00010 0.00321 0.00323 1.89943 A10 2.12917 -0.00020 -0.00021 -0.00068 -0.00091 2.12826 A11 2.12714 -0.00030 0.00025 -0.00127 -0.00102 2.12612 A12 2.02681 0.00051 -0.00003 0.00203 0.00199 2.02880 A13 2.02233 -0.00044 0.00130 -0.00167 -0.00046 2.02188 A14 2.08324 0.00009 0.00100 0.00067 0.00158 2.08481 A15 2.17633 0.00041 -0.00271 0.00272 -0.00008 2.17626 A16 2.00561 -0.00743 -0.00982 -0.01800 -0.02779 1.97783 A17 1.85674 0.00157 0.00478 0.00118 0.00593 1.86267 A18 1.89618 0.00213 -0.00010 0.00323 0.00324 1.89942 A19 1.89577 0.00274 0.00446 0.00829 0.01263 1.90840 A20 1.92655 0.00236 0.00040 0.00494 0.00543 1.93198 A21 1.87785 -0.00112 0.00077 0.00129 0.00204 1.87989 A22 2.12918 -0.00021 -0.00021 -0.00069 -0.00091 2.12827 A23 2.12712 -0.00030 0.00025 -0.00126 -0.00101 2.12610 A24 2.02682 0.00051 -0.00003 0.00203 0.00199 2.02881 D1 0.55569 -0.00059 -0.00319 0.02681 0.02361 0.57930 D2 2.61060 0.00105 0.00078 0.03616 0.03700 2.64760 D3 -1.52108 0.00021 -0.00588 0.03091 0.02502 -1.49606 D4 -2.64071 0.00062 -0.00903 0.06380 0.05475 -2.58596 D5 -0.58579 0.00226 -0.00506 0.07315 0.06813 -0.51766 D6 1.56571 0.00142 -0.01172 0.06790 0.05615 1.62187 D7 -3.12451 -0.00082 -0.00350 -0.00761 -0.01110 -3.13561 D8 0.00383 -0.00042 -0.00208 -0.00015 -0.00222 0.00161 D9 0.07366 -0.00206 0.00252 -0.04574 -0.04322 0.03044 D10 -3.08118 -0.00165 0.00394 -0.03827 -0.03434 -3.11552 D11 -1.11096 -0.00019 0.00934 -0.06941 -0.05998 -1.17094 D12 3.07378 -0.00022 0.00664 -0.06970 -0.06305 3.01073 D13 1.05663 -0.00076 0.00323 -0.07338 -0.07011 0.98651 D14 3.07380 -0.00022 0.00664 -0.06971 -0.06306 3.01074 D15 0.97536 -0.00025 0.00394 -0.07000 -0.06613 0.90923 D16 -1.04179 -0.00079 0.00053 -0.07367 -0.07320 -1.11499 D17 1.05665 -0.00076 0.00323 -0.07339 -0.07013 0.98652 D18 -1.04179 -0.00079 0.00053 -0.07367 -0.07320 -1.11499 D19 -3.05895 -0.00134 -0.00288 -0.07735 -0.08026 -3.13921 D20 -1.52104 0.00021 -0.00588 0.03089 0.02500 -1.49604 D21 0.55575 -0.00059 -0.00319 0.02678 0.02358 0.57933 D22 2.61068 0.00105 0.00079 0.03613 0.03696 2.64764 D23 1.56569 0.00142 -0.01172 0.06792 0.05618 1.62187 D24 -2.64071 0.00062 -0.00903 0.06381 0.05476 -2.58595 D25 -0.58578 0.00226 -0.00506 0.07316 0.06814 -0.51764 D26 -3.12447 -0.00082 -0.00349 -0.00764 -0.01113 -3.13559 D27 0.00384 -0.00042 -0.00208 -0.00015 -0.00222 0.00162 D28 0.07377 -0.00206 0.00253 -0.04581 -0.04329 0.03048 D29 -3.08111 -0.00166 0.00394 -0.03832 -0.03439 -3.11549 Item Value Threshold Converged? Maximum Force 0.011872 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.123811 0.001800 NO RMS Displacement 0.038657 0.001200 NO Predicted change in Energy=-1.627811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549555 -0.010214 -0.306956 2 1 0 -1.986470 0.140591 -1.278957 3 6 0 -0.747325 1.144120 0.239580 4 1 0 -1.183860 2.077571 -0.099584 5 1 0 -0.767284 1.145345 1.323450 6 6 0 -1.717646 -1.162667 0.306447 7 1 0 -1.304507 -1.354156 1.278139 8 1 0 -2.279880 -1.963100 -0.136593 9 6 0 1.549553 -0.010225 0.306962 10 1 0 1.986446 0.140565 1.278970 11 6 0 0.747337 1.144115 -0.239574 12 1 0 1.183879 2.077565 0.099580 13 1 0 0.767283 1.145335 -1.323447 14 6 0 1.717639 -1.162678 -0.306447 15 1 0 1.304543 -1.354154 -1.278139 16 1 0 2.279847 -1.963119 0.136617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076301 0.000000 3 C 1.508231 2.201932 0.000000 4 H 2.129690 2.405617 1.084862 0.000000 5 H 2.146040 3.044416 1.084055 1.751458 0.000000 6 C 1.316308 2.069844 2.503449 3.308916 2.695256 7 H 2.092548 3.039422 2.762325 3.699922 2.556984 8 H 2.091928 2.411764 3.484974 4.186843 3.752614 9 C 3.159331 3.878318 2.571518 3.463484 2.781425 10 H 3.878299 4.725152 3.092081 3.962732 2.931653 11 C 2.571523 3.092099 1.569587 2.149525 2.176493 12 H 3.463489 3.962744 2.149528 2.376101 2.484739 13 H 2.781419 2.931663 2.176486 2.484726 3.059568 14 C 3.464496 4.045332 3.419870 4.354389 3.762762 15 H 3.300795 3.614558 3.571415 4.399759 4.160316 16 H 4.321448 4.962953 4.339275 5.327310 4.511776 6 7 8 9 10 6 C 0.000000 7 H 1.073097 0.000000 8 H 1.073818 1.823084 0.000000 9 C 3.464494 3.300756 4.321461 0.000000 10 H 4.045308 3.614494 4.962940 1.076296 0.000000 11 C 3.419872 3.571397 4.339290 1.508230 2.201927 12 H 4.354394 4.399747 5.327324 2.129693 2.405627 13 H 3.762752 4.160291 4.511785 2.146043 3.044420 14 C 3.489530 3.417739 4.080402 1.316309 2.069843 15 H 3.417778 3.652629 3.810778 2.092540 3.039406 16 H 4.080382 3.810709 4.567905 2.091922 2.411751 11 12 13 14 15 11 C 0.000000 12 H 1.084861 0.000000 13 H 1.084057 1.751459 0.000000 14 C 2.503448 3.308917 2.695253 0.000000 15 H 2.762327 3.699915 2.556981 1.073079 0.000000 16 H 3.484969 4.186841 3.752615 1.073820 1.823072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541015 -0.004723 -0.347299 2 1 0 -1.952411 0.146082 -1.330373 3 6 0 -0.753329 1.149613 0.219990 4 1 0 -1.180866 2.083063 -0.130451 5 1 0 -0.801571 1.150838 1.302971 6 6 0 -1.725055 -1.157177 0.261506 7 1 0 -1.337418 -1.348666 1.243650 8 1 0 -2.275531 -1.957612 -0.196059 9 6 0 1.541013 -0.004723 0.347301 10 1 0 1.952386 0.146069 1.330382 11 6 0 0.753331 1.149615 -0.219987 12 1 0 1.180868 2.083066 0.130447 13 1 0 0.801561 1.150837 -1.302970 14 6 0 1.725057 -1.157174 -0.261513 15 1 0 1.337465 -1.348651 -1.243657 16 1 0 2.275512 -1.957613 0.196073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9249494 2.7498929 1.9851722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7813541694 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) = -231.688770628 A.U. after 10 cycles Convg = 0.9061D-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 0.001582660 -0.000540219 -0.000506884 2 1 0.001040655 -0.000190760 -0.000653290 3 6 0.003757425 0.000720331 0.000476248 4 1 -0.001423263 0.000287496 0.001485115 5 1 0.000120668 -0.001028558 0.000030266 6 6 -0.002208030 0.000557915 0.000238912 7 1 0.000563316 -0.000007264 0.000182630 8 1 -0.000081647 0.000201517 -0.000062147 9 6 -0.001585179 -0.000542200 0.000502679 10 1 -0.001039555 -0.000190496 0.000656223 11 6 -0.003758315 0.000719244 -0.000478398 12 1 0.001423489 0.000288076 -0.001484445 13 1 -0.000119734 -0.001028592 -0.000029202 14 6 0.002215627 0.000561446 -0.000224098 15 1 -0.000569741 -0.000009575 -0.000194389 16 1 0.000081623 0.000201641 0.000060780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758315 RMS 0.001127763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002828254 RMS 0.000716087 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.01D+00 RLast= 2.81D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00244 0.00622 0.00689 0.01730 0.02144 Eigenvalues --- 0.03177 0.03191 0.03191 0.03411 0.04020 Eigenvalues --- 0.04665 0.05477 0.05857 0.09357 0.10060 Eigenvalues --- 0.12885 0.13161 0.15948 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21517 0.22001 Eigenvalues --- 0.22005 0.25494 0.31561 0.31774 0.35462 Eigenvalues --- 0.35493 0.35556 0.35559 0.36476 0.36481 Eigenvalues --- 0.36744 0.36752 0.36896 0.36980 0.42698 Eigenvalues --- 0.62760 0.627841000.000001000.000001000.00000 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=-1.35522432D-03. Quartic linear search produced a step of 0.83079. Iteration 1 RMS(Cart)= 0.08164151 RMS(Int)= 0.00286146 Iteration 2 RMS(Cart)= 0.00629910 RMS(Int)= 0.00013104 Iteration 3 RMS(Cart)= 0.00001714 RMS(Int)= 0.00013083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 0.00014 0.00035 0.00031 0.00067 2.03458 R2 2.85014 -0.00020 -0.00271 -0.00048 -0.00319 2.84696 R3 2.48746 -0.00027 0.00003 -0.00062 -0.00059 2.48687 R4 2.05009 0.00036 0.00124 0.00061 0.00185 2.05194 R5 2.04857 0.00003 0.00051 -0.00042 0.00008 2.04865 R6 2.96609 -0.00283 -0.02515 -0.00046 -0.02561 2.94048 R7 2.02786 0.00038 0.00215 -0.00016 0.00199 2.02985 R8 2.02922 -0.00008 -0.00036 -0.00015 -0.00051 2.02871 R9 2.03391 0.00014 0.00036 0.00031 0.00068 2.03458 R10 2.85014 -0.00020 -0.00270 -0.00048 -0.00318 2.84696 R11 2.48746 -0.00027 0.00003 -0.00062 -0.00059 2.48687 R12 2.05009 0.00036 0.00124 0.00061 0.00185 2.05194 R13 2.04857 0.00003 0.00051 -0.00043 0.00008 2.04865 R14 2.02782 0.00040 0.00219 -0.00017 0.00203 2.02985 R15 2.02923 -0.00008 -0.00037 -0.00015 -0.00052 2.02871 A1 2.02187 -0.00069 -0.00038 -0.00250 -0.00300 2.01888 A2 2.08481 -0.00017 0.00131 0.00104 0.00224 2.08705 A3 2.17626 0.00086 -0.00006 0.00084 0.00066 2.17692 A4 1.90839 -0.00032 0.01049 -0.00953 0.00128 1.90967 A5 1.93198 0.00034 0.00451 -0.00512 -0.00075 1.93122 A6 1.97783 -0.00147 -0.02308 -0.01235 -0.03541 1.94242 A7 1.87989 -0.00047 0.00170 -0.00226 -0.00089 1.87901 A8 1.86267 0.00118 0.00493 0.02358 0.02850 1.89116 A9 1.89943 0.00080 0.00269 0.00706 0.00938 1.90882 A10 2.12826 -0.00017 -0.00075 -0.00168 -0.00249 2.12577 A11 2.12612 -0.00010 -0.00085 0.00046 -0.00045 2.12567 A12 2.02880 0.00027 0.00165 0.00126 0.00286 2.03166 A13 2.02188 -0.00069 -0.00038 -0.00250 -0.00300 2.01888 A14 2.08481 -0.00017 0.00131 0.00104 0.00223 2.08705 A15 2.17626 0.00086 -0.00006 0.00084 0.00066 2.17692 A16 1.97783 -0.00147 -0.02308 -0.01234 -0.03540 1.94242 A17 1.86267 0.00118 0.00492 0.02358 0.02849 1.89116 A18 1.89942 0.00080 0.00270 0.00707 0.00940 1.90882 A19 1.90840 -0.00032 0.01049 -0.00954 0.00127 1.90967 A20 1.93198 0.00034 0.00451 -0.00512 -0.00076 1.93122 A21 1.87989 -0.00047 0.00170 -0.00226 -0.00089 1.87901 A22 2.12827 -0.00017 -0.00076 -0.00169 -0.00250 2.12577 A23 2.12610 -0.00009 -0.00084 0.00047 -0.00043 2.12567 A24 2.02881 0.00027 0.00165 0.00125 0.00285 2.03166 D1 0.57930 0.00100 0.01962 0.11044 0.13008 0.70937 D2 2.64760 0.00043 0.03074 0.09866 0.12933 2.77693 D3 -1.49606 0.00067 0.02078 0.09510 0.11595 -1.38011 D4 -2.58596 0.00134 0.04548 0.07995 0.12544 -2.46052 D5 -0.51766 0.00077 0.05660 0.06817 0.12469 -0.39297 D6 1.62187 0.00101 0.04665 0.06461 0.11132 1.73318 D7 -3.13561 -0.00017 -0.00922 -0.01165 -0.02087 3.12670 D8 0.00161 0.00008 -0.00184 -0.00058 -0.00242 -0.00081 D9 0.03044 -0.00051 -0.03591 0.01991 -0.01600 0.01444 D10 -3.11552 -0.00027 -0.02853 0.03098 0.00245 -3.11307 D11 -1.17094 -0.00083 -0.04983 -0.07378 -0.12382 -1.29476 D12 3.01073 -0.00034 -0.05238 -0.07044 -0.12274 2.88799 D13 0.98651 -0.00082 -0.05825 -0.08373 -0.14216 0.84435 D14 3.01074 -0.00035 -0.05239 -0.07044 -0.12275 2.88799 D15 0.90923 0.00014 -0.05494 -0.06710 -0.12168 0.78755 D16 -1.11499 -0.00033 -0.06081 -0.08039 -0.14110 -1.25608 D17 0.98652 -0.00082 -0.05826 -0.08373 -0.14217 0.84435 D18 -1.11499 -0.00033 -0.06081 -0.08039 -0.14109 -1.25608 D19 -3.13921 -0.00081 -0.06668 -0.09368 -0.16051 2.98347 D20 -1.49604 0.00067 0.02077 0.09511 0.11594 -1.38009 D21 0.57933 0.00100 0.01959 0.11045 0.13006 0.70939 D22 2.64764 0.00043 0.03071 0.09866 0.12930 2.77694 D23 1.62187 0.00101 0.04667 0.06460 0.11133 1.73320 D24 -2.58595 0.00134 0.04549 0.07994 0.12545 -2.46051 D25 -0.51764 0.00077 0.05661 0.06815 0.12469 -0.39295 D26 -3.13559 -0.00017 -0.00924 -0.01165 -0.02089 3.12670 D27 0.00162 0.00007 -0.00185 -0.00059 -0.00243 -0.00081 D28 0.03048 -0.00051 -0.03596 0.01993 -0.01604 0.01444 D29 -3.11549 -0.00027 -0.02857 0.03099 0.00242 -3.11308 Item Value Threshold Converged? Maximum Force 0.002828 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.267814 0.001800 NO RMS Displacement 0.084229 0.001200 NO Predicted change in Energy=-1.326485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543054 0.007167 -0.302571 2 1 0 -1.930219 0.181843 -1.291902 3 6 0 -0.723982 1.126852 0.284884 4 1 0 -1.186963 2.078573 0.042137 5 1 0 -0.685197 1.046075 1.365274 6 6 0 -1.776492 -1.143082 0.292643 7 1 0 -1.396134 -1.360306 1.273426 8 1 0 -2.346607 -1.919621 -0.181126 9 6 0 1.543047 0.007152 0.302579 10 1 0 1.930199 0.181823 1.291917 11 6 0 0.723986 1.126842 -0.284882 12 1 0 1.186976 2.078559 -0.042135 13 1 0 0.685205 1.046062 -1.365272 14 6 0 1.776491 -1.143096 -0.292635 15 1 0 1.396141 -1.360314 -1.273426 16 1 0 2.346600 -1.919638 0.181135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076654 0.000000 3 C 1.506545 2.198705 0.000000 4 H 2.129870 2.435092 1.085841 0.000000 5 H 2.144052 3.059014 1.084100 1.751717 0.000000 6 C 1.315997 2.071194 2.502087 3.284716 2.670931 7 H 2.091731 3.040458 2.759522 3.658649 2.510884 8 H 2.091163 2.413163 3.482970 4.168954 3.734567 9 C 3.144873 3.825763 2.528529 3.436796 2.678386 10 H 3.825753 4.645315 2.991968 3.856982 2.755469 11 C 2.528528 2.991976 1.556035 2.159735 2.171482 12 H 3.436794 3.856987 2.159733 2.375434 2.559659 13 H 2.678390 2.755486 2.171485 2.559666 3.055140 14 C 3.513201 4.061244 3.426158 4.390134 3.687959 15 H 3.383996 3.666506 3.620669 4.497674 4.133451 16 H 4.367603 4.987710 4.326701 5.337703 4.403344 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.073546 1.825364 0.000000 9 C 3.513186 3.383972 4.367589 0.000000 10 H 4.061217 3.666469 4.987684 1.076655 0.000000 11 C 3.426147 3.620654 4.326690 1.506545 2.198705 12 H 4.390124 4.497660 5.337693 2.129869 2.435094 13 H 3.687952 4.133438 4.403335 2.144051 3.059014 14 C 3.600866 3.544754 4.197066 1.315997 2.071193 15 H 3.544765 3.779319 3.938795 2.091731 3.040459 16 H 4.197066 3.938783 4.707168 2.091164 2.413165 11 12 13 14 15 11 C 0.000000 12 H 1.085841 0.000000 13 H 1.084099 1.751717 0.000000 14 C 2.502088 3.284713 2.670930 0.000000 15 H 2.759521 3.658644 2.510879 1.074151 0.000000 16 H 3.482971 4.168952 3.734566 1.073546 1.825366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532318 0.008371 -0.352941 2 1 0 -1.886881 0.183045 -1.354419 3 6 0 -0.732931 1.128062 0.261022 4 1 0 -1.187722 2.079779 0.003245 5 1 0 -0.729544 1.047284 1.342103 6 6 0 -1.785112 -1.141881 0.234309 7 1 0 -1.437073 -1.359103 1.227021 8 1 0 -2.339401 -1.918424 -0.257876 9 6 0 1.532311 0.008380 0.352943 10 1 0 1.886858 0.183053 1.354427 11 6 0 0.732918 1.128064 -0.261023 12 1 0 1.187703 2.079784 -0.003245 13 1 0 0.729537 1.047286 -1.342103 14 6 0 1.785131 -1.141865 -0.234310 15 1 0 1.437103 -1.359086 -1.227029 16 1 0 2.339426 -1.918404 0.257874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0332100 2.6817680 1.9742267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9168297454 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) = -231.690198420 A.U. after 11 cycles Convg = 0.5750D-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 -0.001169962 -0.001123748 0.001016971 2 1 0.000503041 0.000116357 -0.000210912 3 6 -0.001099699 0.001415886 -0.000503829 4 1 -0.000401096 -0.000172161 0.000585093 5 1 0.000139339 -0.000423118 -0.000091738 6 6 -0.000368458 0.000033865 -0.000220513 7 1 -0.000594918 0.000218140 -0.000021415 8 1 -0.000109647 -0.000065596 0.000116667 9 6 0.001170268 -0.001123750 -0.001016062 10 1 -0.000503076 0.000116443 0.000210546 11 6 0.001099887 0.001416635 0.000504256 12 1 0.000401350 -0.000172238 -0.000585301 13 1 -0.000139689 -0.000423145 0.000091463 14 6 0.000367340 0.000033612 0.000218308 15 1 0.000595716 0.000218339 0.000022899 16 1 0.000109605 -0.000065521 -0.000116434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416635 RMS 0.000605624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003131458 RMS 0.000859137 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.08D+00 RLast= 5.95D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00315 0.00391 0.00689 0.01734 0.02122 Eigenvalues --- 0.03191 0.03191 0.03250 0.03426 0.04215 Eigenvalues --- 0.04819 0.05464 0.05883 0.09096 0.09756 Eigenvalues --- 0.12678 0.13017 0.15923 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.21390 0.21954 Eigenvalues --- 0.22001 0.25592 0.31556 0.31774 0.35457 Eigenvalues --- 0.35493 0.35556 0.35560 0.36475 0.36480 Eigenvalues --- 0.36745 0.36752 0.36902 0.36980 0.47751 Eigenvalues --- 0.62760 0.627791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.07088872D-04. Quartic linear search produced a step of 0.31650. Iteration 1 RMS(Cart)= 0.07740538 RMS(Int)= 0.00242674 Iteration 2 RMS(Cart)= 0.00342512 RMS(Int)= 0.00005742 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00005731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03458 0.00003 0.00021 0.00019 0.00040 2.03498 R2 2.84696 0.00129 -0.00101 0.00342 0.00241 2.84937 R3 2.48687 -0.00003 -0.00019 0.00007 -0.00012 2.48676 R4 2.05194 -0.00011 0.00059 -0.00004 0.00055 2.05249 R5 2.04865 -0.00005 0.00003 -0.00006 -0.00003 2.04862 R6 2.94048 0.00313 -0.00811 0.00515 -0.00296 2.93752 R7 2.02985 -0.00027 0.00063 -0.00025 0.00037 2.03022 R8 2.02871 0.00005 -0.00016 0.00003 -0.00013 2.02857 R9 2.03458 0.00003 0.00021 0.00019 0.00041 2.03499 R10 2.84696 0.00129 -0.00101 0.00342 0.00241 2.84937 R11 2.48687 -0.00003 -0.00019 0.00007 -0.00012 2.48676 R12 2.05194 -0.00011 0.00059 -0.00004 0.00055 2.05249 R13 2.04865 -0.00005 0.00003 -0.00006 -0.00003 2.04862 R14 2.02985 -0.00028 0.00064 -0.00026 0.00038 2.03023 R15 2.02871 0.00005 -0.00016 0.00003 -0.00013 2.02857 A1 2.01888 -0.00092 -0.00095 -0.00445 -0.00540 2.01348 A2 2.08705 -0.00025 0.00071 0.00107 0.00177 2.08882 A3 2.17692 0.00118 0.00021 0.00347 0.00368 2.18060 A4 1.90967 -0.00102 0.00041 0.00355 0.00410 1.91378 A5 1.93122 -0.00105 -0.00024 -0.00556 -0.00585 1.92538 A6 1.94242 0.00298 -0.01121 -0.00001 -0.01122 1.93120 A7 1.87901 0.00033 -0.00028 -0.00075 -0.00113 1.87787 A8 1.89116 -0.00080 0.00902 0.00404 0.01304 1.90421 A9 1.90882 -0.00052 0.00297 -0.00109 0.00169 1.91051 A10 2.12577 0.00000 -0.00079 -0.00039 -0.00122 2.12456 A11 2.12567 0.00012 -0.00014 0.00112 0.00095 2.12662 A12 2.03166 -0.00012 0.00090 -0.00052 0.00035 2.03201 A13 2.01888 -0.00092 -0.00095 -0.00445 -0.00540 2.01348 A14 2.08705 -0.00025 0.00071 0.00107 0.00177 2.08882 A15 2.17692 0.00118 0.00021 0.00347 0.00368 2.18060 A16 1.94242 0.00298 -0.01120 -0.00001 -0.01122 1.93120 A17 1.89116 -0.00080 0.00902 0.00405 0.01304 1.90420 A18 1.90882 -0.00053 0.00297 -0.00110 0.00169 1.91052 A19 1.90967 -0.00102 0.00040 0.00355 0.00410 1.91377 A20 1.93122 -0.00105 -0.00024 -0.00556 -0.00585 1.92538 A21 1.87901 0.00033 -0.00028 -0.00075 -0.00113 1.87787 A22 2.12577 0.00000 -0.00079 -0.00039 -0.00122 2.12455 A23 2.12567 0.00012 -0.00014 0.00112 0.00095 2.12662 A24 2.03166 -0.00012 0.00090 -0.00052 0.00035 2.03201 D1 0.70937 0.00086 0.04117 0.06453 0.10573 0.81510 D2 2.77693 -0.00001 0.04093 0.06245 0.10333 2.88025 D3 -1.38011 0.00064 0.03670 0.05720 0.09394 -1.28617 D4 -2.46052 0.00110 0.03970 0.06838 0.10811 -2.35242 D5 -0.39297 0.00024 0.03947 0.06630 0.10570 -0.28726 D6 1.73318 0.00089 0.03523 0.06105 0.09632 1.82950 D7 3.12670 0.00062 -0.00661 0.01384 0.00723 3.13394 D8 -0.00081 0.00003 -0.00077 -0.00462 -0.00539 -0.00619 D9 0.01444 0.00037 -0.00506 0.00993 0.00486 0.01931 D10 -3.11307 -0.00022 0.00077 -0.00853 -0.00776 -3.12083 D11 -1.29476 -0.00026 -0.03919 0.04694 0.00767 -1.28710 D12 2.88799 -0.00030 -0.03885 0.03994 0.00113 2.88912 D13 0.84435 0.00005 -0.04499 0.03915 -0.00592 0.83843 D14 2.88799 -0.00030 -0.03885 0.03994 0.00113 2.88912 D15 0.78755 -0.00035 -0.03851 0.03295 -0.00541 0.78215 D16 -1.25608 0.00000 -0.04466 0.03216 -0.01246 -1.26854 D17 0.84435 0.00005 -0.04500 0.03916 -0.00592 0.83843 D18 -1.25608 0.00000 -0.04466 0.03216 -0.01245 -1.26854 D19 2.98347 0.00036 -0.05080 0.03137 -0.01950 2.96396 D20 -1.38009 0.00064 0.03670 0.05720 0.09393 -1.28616 D21 0.70939 0.00086 0.04116 0.06453 0.10572 0.81511 D22 2.77694 -0.00001 0.04092 0.06245 0.10332 2.88026 D23 1.73320 0.00089 0.03524 0.06105 0.09632 1.82952 D24 -2.46051 0.00110 0.03970 0.06838 0.10811 -2.35240 D25 -0.39295 0.00024 0.03946 0.06630 0.10571 -0.28725 D26 3.12670 0.00062 -0.00661 0.01385 0.00724 3.13394 D27 -0.00081 0.00003 -0.00077 -0.00462 -0.00539 -0.00620 D28 0.01444 0.00037 -0.00508 0.00994 0.00486 0.01929 D29 -3.11308 -0.00022 0.00077 -0.00853 -0.00776 -3.12084 Item Value Threshold Converged? Maximum Force 0.003131 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.272408 0.001800 NO RMS Displacement 0.076927 0.001200 NO Predicted change in Energy=-3.856398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530804 -0.009078 -0.294692 2 1 0 -1.843080 0.128908 -1.316008 3 6 0 -0.720652 1.119639 0.291124 4 1 0 -1.196758 2.068474 0.061529 5 1 0 -0.674249 1.028979 1.370413 6 6 0 -1.840827 -1.121129 0.336907 7 1 0 -1.540286 -1.296163 1.353400 8 1 0 -2.405880 -1.902127 -0.135435 9 6 0 1.530794 -0.009095 0.294701 10 1 0 1.843064 0.128890 1.316021 11 6 0 0.720656 1.119628 -0.291122 12 1 0 1.196773 2.068459 -0.061527 13 1 0 0.674257 1.028965 -1.370410 14 6 0 1.840825 -1.121143 -0.336897 15 1 0 1.540288 -1.296173 -1.353398 16 1 0 2.405878 -1.902142 0.135441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076868 0.000000 3 C 1.507822 2.196421 0.000000 4 H 2.134176 2.465210 1.086130 0.000000 5 H 2.140987 3.064825 1.084083 1.751212 0.000000 6 C 1.315936 2.072372 2.505579 3.265613 2.655561 7 H 2.091144 3.041094 2.763390 3.620459 2.481248 8 H 2.091591 2.415698 3.486117 4.155291 3.722567 9 C 3.117815 3.741184 2.518544 3.436597 2.664015 10 H 3.741178 4.529375 2.933366 3.817885 2.673945 11 C 2.518544 2.933370 1.554471 2.168212 2.171331 12 H 3.436597 3.817890 2.168212 2.396692 2.575208 13 H 2.664019 2.673958 2.171334 2.575213 3.054600 14 C 3.550542 4.011539 3.460734 4.422590 3.723376 15 H 3.494149 3.671435 3.694922 4.562268 4.210660 16 H 4.389324 4.928034 4.350930 5.361925 4.427619 6 7 8 9 10 6 C 0.000000 7 H 1.074347 0.000000 8 H 1.073475 1.825671 0.000000 9 C 3.550525 3.494127 4.389304 0.000000 10 H 4.011516 3.671407 4.928009 1.076869 0.000000 11 C 3.460723 3.694909 4.350916 1.507822 2.196422 12 H 4.422582 4.562257 5.361914 2.134174 2.465209 13 H 3.723369 4.210648 4.427607 2.140985 3.064826 14 C 3.742802 3.784131 4.322617 1.315935 2.072372 15 H 3.784139 4.100816 4.174069 2.091146 3.041098 16 H 4.322623 4.174068 4.819376 2.091594 2.415703 11 12 13 14 15 11 C 0.000000 12 H 1.086131 0.000000 13 H 1.084083 1.751212 0.000000 14 C 2.505580 3.265607 2.655559 0.000000 15 H 2.763390 3.620453 2.481243 1.074352 0.000000 16 H 3.486119 4.155286 3.722565 1.073475 1.825674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510684 -0.007546 -0.384756 2 1 0 -1.761983 0.130440 -1.422760 3 6 0 -0.736623 1.121176 0.247972 4 1 0 -1.198316 2.070008 -0.009391 5 1 0 -0.754162 1.030515 1.328115 6 6 0 -1.857526 -1.119600 0.227390 7 1 0 -1.617657 -1.294633 1.259885 8 1 0 -2.393635 -1.900601 -0.277559 9 6 0 1.510676 -0.007540 0.384758 10 1 0 1.761966 0.130445 1.422766 11 6 0 0.736611 1.121178 -0.247972 12 1 0 1.198302 2.070011 0.009393 13 1 0 0.754156 1.030516 -1.328115 14 6 0 1.857543 -1.119585 -0.227390 15 1 0 1.617681 -1.294616 -1.259893 16 1 0 2.393664 -1.900581 0.277553 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1056280 2.5918638 1.9478700 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3774076740 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) = -231.690683136 A.U. after 12 cycles Convg = 0.3087D-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 -0.001764569 -0.000186466 0.000917801 2 1 0.000262525 -0.000092528 -0.000107866 3 6 -0.001380555 -0.000160532 -0.000568831 4 1 0.000086415 -0.000333053 -0.000268028 5 1 0.000267862 0.000008494 0.000152668 6 6 -0.000707405 0.001010335 0.000025878 7 1 -0.000186960 -0.000102450 -0.000168762 8 1 0.000220675 -0.000143887 0.000004111 9 6 0.001765629 -0.000185980 -0.000916250 10 1 -0.000262853 -0.000092637 0.000106909 11 6 0.001380882 -0.000160227 0.000569515 12 1 -0.000086615 -0.000333353 0.000267827 13 1 -0.000268267 0.000008486 -0.000153075 14 6 0.000705664 0.001009663 -0.000031054 15 1 0.000188326 -0.000101853 0.000172583 16 1 -0.000220753 -0.000144014 -0.000003427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765629 RMS 0.000587590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004649533 RMS 0.001072136 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.26D+00 RLast= 3.57D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00339 0.00689 0.01738 0.02159 Eigenvalues --- 0.03191 0.03191 0.03405 0.03462 0.04278 Eigenvalues --- 0.04896 0.05446 0.05902 0.09025 0.09808 Eigenvalues --- 0.12612 0.12953 0.15941 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16025 0.21746 0.21935 Eigenvalues --- 0.22001 0.26104 0.31774 0.31980 0.35444 Eigenvalues --- 0.35493 0.35556 0.35597 0.36471 0.36480 Eigenvalues --- 0.36752 0.36753 0.36911 0.36980 0.41860 Eigenvalues --- 0.62760 0.629381000.000001000.000001000.00000 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=-4.42214626D-04. Quartic linear search produced a step of 0.86379. Iteration 1 RMS(Cart)= 0.11411535 RMS(Int)= 0.00477855 Iteration 2 RMS(Cart)= 0.00657457 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00002142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03498 0.00001 0.00035 0.00020 0.00055 2.03554 R2 2.84937 0.00055 0.00209 -0.00046 0.00163 2.85100 R3 2.48676 -0.00055 -0.00010 -0.00151 -0.00161 2.48515 R4 2.05249 -0.00027 0.00047 -0.00069 -0.00022 2.05227 R5 2.04862 0.00016 -0.00003 0.00104 0.00102 2.04964 R6 2.93752 0.00296 -0.00255 0.00275 0.00019 2.93772 R7 2.03022 -0.00020 0.00032 0.00027 0.00059 2.03081 R8 2.02857 -0.00001 -0.00011 -0.00034 -0.00045 2.02812 R9 2.03499 0.00001 0.00035 0.00020 0.00055 2.03554 R10 2.84937 0.00055 0.00209 -0.00045 0.00163 2.85100 R11 2.48676 -0.00055 -0.00010 -0.00151 -0.00161 2.48515 R12 2.05249 -0.00027 0.00047 -0.00069 -0.00022 2.05227 R13 2.04862 0.00016 -0.00003 0.00105 0.00102 2.04964 R14 2.03023 -0.00020 0.00033 0.00025 0.00058 2.03081 R15 2.02857 -0.00001 -0.00012 -0.00034 -0.00045 2.02812 A1 2.01348 -0.00028 -0.00466 0.00046 -0.00421 2.00927 A2 2.08882 -0.00019 0.00153 0.00080 0.00233 2.09116 A3 2.18060 0.00047 0.00318 -0.00140 0.00177 2.18237 A4 1.91378 -0.00159 0.00354 -0.00536 -0.00178 1.91200 A5 1.92538 -0.00115 -0.00505 0.00173 -0.00335 1.92203 A6 1.93120 0.00465 -0.00969 0.01174 0.00204 1.93324 A7 1.87787 0.00076 -0.00098 0.00167 0.00066 1.87853 A8 1.90421 -0.00171 0.01127 -0.00843 0.00284 1.90704 A9 1.91051 -0.00108 0.00146 -0.00179 -0.00040 1.91011 A10 2.12456 0.00018 -0.00105 0.00126 0.00017 2.12473 A11 2.12662 0.00000 0.00082 -0.00018 0.00060 2.12721 A12 2.03201 -0.00018 0.00030 -0.00111 -0.00084 2.03117 A13 2.01348 -0.00028 -0.00466 0.00046 -0.00421 2.00927 A14 2.08882 -0.00019 0.00153 0.00080 0.00233 2.09116 A15 2.18060 0.00047 0.00318 -0.00140 0.00177 2.18237 A16 1.93120 0.00465 -0.00969 0.01174 0.00204 1.93324 A17 1.90420 -0.00171 0.01127 -0.00843 0.00284 1.90704 A18 1.91052 -0.00108 0.00146 -0.00180 -0.00040 1.91011 A19 1.91377 -0.00159 0.00354 -0.00536 -0.00178 1.91200 A20 1.92538 -0.00115 -0.00505 0.00173 -0.00335 1.92203 A21 1.87787 0.00076 -0.00098 0.00167 0.00066 1.87854 A22 2.12455 0.00018 -0.00105 0.00127 0.00018 2.12473 A23 2.12662 0.00000 0.00082 -0.00019 0.00060 2.12722 A24 2.03201 -0.00018 0.00030 -0.00111 -0.00084 2.03117 D1 0.81510 0.00050 0.09133 0.04426 0.13559 0.95069 D2 2.88025 -0.00024 0.08925 0.04407 0.13330 3.01355 D3 -1.28617 0.00071 0.08114 0.05075 0.13191 -1.15426 D4 -2.35242 0.00065 0.09338 0.03785 0.13123 -2.22118 D5 -0.28726 -0.00009 0.09131 0.03766 0.12894 -0.15832 D6 1.82950 0.00086 0.08320 0.04434 0.12756 1.95706 D7 3.13394 0.00013 0.00625 -0.01642 -0.01018 3.12376 D8 -0.00619 0.00029 -0.00465 0.00635 0.00169 -0.00450 D9 0.01931 -0.00002 0.00420 -0.00975 -0.00554 0.01377 D10 -3.12083 0.00013 -0.00670 0.01303 0.00633 -3.11450 D11 -1.28710 -0.00073 0.00662 0.01457 0.02117 -1.26592 D12 2.88912 -0.00057 0.00098 0.01928 0.02026 2.90938 D13 0.83843 0.00013 -0.00511 0.02317 0.01805 0.85648 D14 2.88912 -0.00057 0.00098 0.01928 0.02026 2.90938 D15 0.78215 -0.00040 -0.00467 0.02398 0.01935 0.80149 D16 -1.26854 0.00030 -0.01076 0.02788 0.01713 -1.25141 D17 0.83843 0.00013 -0.00511 0.02318 0.01805 0.85648 D18 -1.26854 0.00030 -0.01076 0.02788 0.01713 -1.25141 D19 2.96396 0.00100 -0.01685 0.03178 0.01492 2.97888 D20 -1.28616 0.00071 0.08114 0.05076 0.13192 -1.15424 D21 0.81511 0.00050 0.09132 0.04427 0.13559 0.95070 D22 2.88026 -0.00024 0.08925 0.04409 0.13331 3.01356 D23 1.82952 0.00086 0.08320 0.04433 0.12755 1.95707 D24 -2.35240 0.00065 0.09338 0.03785 0.13123 -2.22117 D25 -0.28725 -0.00009 0.09131 0.03766 0.12894 -0.15830 D26 3.13394 0.00013 0.00625 -0.01642 -0.01018 3.12376 D27 -0.00620 0.00029 -0.00465 0.00635 0.00170 -0.00450 D28 0.01929 -0.00002 0.00420 -0.00973 -0.00553 0.01376 D29 -3.12084 0.00013 -0.00671 0.01304 0.00634 -3.11450 Item Value Threshold Converged? Maximum Force 0.004650 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.394704 0.001800 NO RMS Displacement 0.113334 0.001200 NO Predicted change in Energy=-2.967012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530010 -0.036591 -0.278023 2 1 0 -1.736232 0.033407 -1.332938 3 6 0 -0.719901 1.100800 0.293113 4 1 0 -1.202584 2.044774 0.057825 5 1 0 -0.669845 1.017683 1.373386 6 6 0 -1.951396 -1.079858 0.402767 7 1 0 -1.749147 -1.189104 1.452553 8 1 0 -2.504963 -1.873608 -0.061301 9 6 0 1.530003 -0.036606 0.278030 10 1 0 1.736213 0.033387 1.332949 11 6 0 0.719905 1.100791 -0.293110 12 1 0 1.202599 2.044760 -0.057824 13 1 0 0.669850 1.017671 -1.373383 14 6 0 1.951395 -1.079872 -0.402758 15 1 0 1.749157 -1.189113 -1.452549 16 1 0 2.504954 -1.873626 0.061309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077160 0.000000 3 C 1.508685 2.194607 0.000000 4 H 2.133561 2.502919 1.086016 0.000000 5 H 2.139750 3.070859 1.084622 1.751978 0.000000 6 C 1.315085 2.073241 2.506766 3.231568 2.642755 7 H 2.090742 3.041983 2.765377 3.563982 2.457859 8 H 2.090964 2.417584 3.486998 4.130871 3.712889 9 C 3.110124 3.642583 2.521108 3.442044 2.674073 10 H 3.642573 4.377765 2.872826 3.782612 2.599922 11 C 2.521107 2.872832 1.554573 2.170305 2.171525 12 H 3.442043 3.782617 2.170305 2.407962 2.570856 13 H 2.674072 2.599931 2.171526 2.570857 3.056063 14 C 3.636505 3.962729 3.517867 4.463534 3.798069 15 H 3.668889 3.695510 3.793057 4.631633 4.325208 16 H 4.446434 4.854726 4.393249 5.394415 4.490052 6 7 8 9 10 6 C 0.000000 7 H 1.074658 0.000000 8 H 1.073235 1.825255 0.000000 9 C 3.636492 3.668866 4.446422 0.000000 10 H 3.962703 3.695474 4.854702 1.077160 0.000000 11 C 3.517858 3.793043 4.393239 1.508685 2.194607 12 H 4.463527 4.631622 5.394408 2.133560 2.502922 13 H 3.798061 4.325195 4.490043 2.139750 3.070859 14 C 3.985053 4.141029 4.539354 1.315085 2.073241 15 H 4.141041 4.547279 4.527873 2.090742 3.041984 16 H 4.539352 4.527859 5.011417 2.090966 2.417587 11 12 13 14 15 11 C 0.000000 12 H 1.086016 0.000000 13 H 1.084622 1.751978 0.000000 14 C 2.506767 3.231563 2.642755 0.000000 15 H 2.765378 3.563974 2.457858 1.074660 0.000000 16 H 3.487000 4.130868 3.712889 1.073234 1.825254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496570 -0.033952 -0.422496 2 1 0 -1.601374 0.036047 -1.492258 3 6 0 -0.744553 1.103443 0.223208 4 1 0 -1.202636 2.047414 -0.056984 5 1 0 -0.797622 1.020324 1.303337 6 6 0 -1.980880 -1.077224 0.215059 7 1 0 -1.879543 -1.186471 1.279336 8 1 0 -2.487722 -1.870975 -0.299628 9 6 0 1.496565 -0.033950 0.422497 10 1 0 1.601356 0.036042 1.492261 11 6 0 0.744544 1.103444 -0.223207 12 1 0 1.202627 2.047415 0.056988 13 1 0 0.797614 1.020326 -1.303336 14 6 0 1.980893 -1.077211 -0.215061 15 1 0 1.879568 -1.186451 -1.279341 16 1 0 2.487738 -1.870963 0.299622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2902435 2.4275825 1.8875922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3040506001 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) = -231.691139552 A.U. after 12 cycles Convg = 0.3971D-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 0.000122238 0.000451837 0.000167591 2 1 -0.000428804 -0.000031695 0.000228216 3 6 -0.000669023 -0.000841037 -0.000456574 4 1 0.000366307 0.000106368 -0.000504663 5 1 -0.000023367 0.000367325 -0.000010314 6 6 0.000054016 -0.000131176 0.000314160 7 1 -0.000423314 0.000041667 -0.000141146 8 1 -0.000294996 0.000036594 0.000067115 9 6 -0.000122311 0.000451898 -0.000166805 10 1 0.000428791 -0.000031678 -0.000228502 11 6 0.000669572 -0.000840909 0.000456698 12 1 -0.000366473 0.000106325 0.000504567 13 1 0.000023285 0.000367356 0.000010234 14 6 -0.000054534 -0.000131339 -0.000315964 15 1 0.000423464 0.000041815 0.000142007 16 1 0.000295150 0.000036648 -0.000066620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841037 RMS 0.000341380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003598611 RMS 0.000809436 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.54D+00 RLast= 4.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00441 0.00689 0.01743 0.02221 Eigenvalues --- 0.03191 0.03191 0.03404 0.03773 0.04268 Eigenvalues --- 0.04876 0.05436 0.05854 0.09051 0.09829 Eigenvalues --- 0.12625 0.13086 0.15974 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16073 0.21746 0.21939 Eigenvalues --- 0.22001 0.26141 0.31774 0.31856 0.33181 Eigenvalues --- 0.35493 0.35556 0.35580 0.35620 0.36480 Eigenvalues --- 0.36492 0.36752 0.36764 0.36980 0.37083 Eigenvalues --- 0.62760 0.633341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.89300537D-04. Quartic linear search produced a step of 1.09594. Iteration 1 RMS(Cart)= 0.20824911 RMS(Int)= 0.01711604 Iteration 2 RMS(Cart)= 0.02541148 RMS(Int)= 0.00019444 Iteration 3 RMS(Cart)= 0.00035644 RMS(Int)= 0.00003551 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03554 -0.00014 0.00061 -0.00050 0.00010 2.03564 R2 2.85100 0.00000 0.00179 -0.00113 0.00066 2.85166 R3 2.48515 0.00038 -0.00176 0.00116 -0.00061 2.48455 R4 2.05227 0.00004 -0.00024 0.00091 0.00067 2.05295 R5 2.04964 -0.00004 0.00112 -0.00018 0.00094 2.05057 R6 2.93772 0.00107 0.00021 -0.00363 -0.00342 2.93429 R7 2.03081 -0.00022 0.00065 -0.00033 0.00032 2.03113 R8 2.02812 0.00010 -0.00050 0.00030 -0.00020 2.02792 R9 2.03554 -0.00014 0.00060 -0.00050 0.00010 2.03564 R10 2.85100 0.00000 0.00179 -0.00113 0.00066 2.85166 R11 2.48515 0.00038 -0.00176 0.00116 -0.00060 2.48455 R12 2.05227 0.00004 -0.00024 0.00091 0.00067 2.05295 R13 2.04964 -0.00004 0.00112 -0.00018 0.00094 2.05058 R14 2.03081 -0.00022 0.00064 -0.00033 0.00031 2.03112 R15 2.02812 0.00010 -0.00050 0.00030 -0.00020 2.02792 A1 2.00927 0.00017 -0.00461 0.00186 -0.00285 2.00642 A2 2.09116 -0.00033 0.00256 -0.00137 0.00109 2.09224 A3 2.18237 0.00017 0.00194 0.00031 0.00215 2.18451 A4 1.91200 -0.00088 -0.00195 -0.00044 -0.00239 1.90961 A5 1.92203 -0.00100 -0.00367 -0.00273 -0.00643 1.91560 A6 1.93324 0.00360 0.00223 0.01154 0.01378 1.94702 A7 1.87853 0.00055 0.00073 -0.00141 -0.00071 1.87782 A8 1.90704 -0.00172 0.00311 -0.00908 -0.00596 1.90108 A9 1.91011 -0.00066 -0.00044 0.00166 0.00123 1.91134 A10 2.12473 0.00020 0.00019 0.00130 0.00144 2.12617 A11 2.12721 -0.00004 0.00066 -0.00010 0.00050 2.12772 A12 2.03117 -0.00015 -0.00092 -0.00090 -0.00188 2.02929 A13 2.00927 0.00017 -0.00461 0.00186 -0.00285 2.00642 A14 2.09116 -0.00033 0.00256 -0.00137 0.00109 2.09225 A15 2.18237 0.00017 0.00194 0.00031 0.00215 2.18451 A16 1.93324 0.00360 0.00223 0.01154 0.01378 1.94702 A17 1.90704 -0.00172 0.00311 -0.00908 -0.00596 1.90108 A18 1.91011 -0.00066 -0.00044 0.00166 0.00123 1.91134 A19 1.91200 -0.00088 -0.00195 -0.00044 -0.00239 1.90961 A20 1.92203 -0.00100 -0.00367 -0.00273 -0.00643 1.91560 A21 1.87854 0.00055 0.00073 -0.00141 -0.00071 1.87783 A22 2.12473 0.00020 0.00019 0.00130 0.00145 2.12618 A23 2.12722 -0.00004 0.00065 -0.00010 0.00050 2.12772 A24 2.03117 -0.00015 -0.00092 -0.00090 -0.00187 2.02929 D1 0.95069 -0.00004 0.14860 0.04127 0.18987 1.14055 D2 3.01355 -0.00049 0.14609 0.03764 0.18375 -3.08589 D3 -1.15426 0.00038 0.14457 0.04551 0.19007 -0.96419 D4 -2.22118 0.00043 0.14382 0.07231 0.21611 -2.00507 D5 -0.15832 -0.00003 0.14131 0.06867 0.21000 0.05168 D6 1.95706 0.00085 0.13980 0.07654 0.21632 2.17338 D7 3.12376 0.00055 -0.01115 0.02730 0.01616 3.13992 D8 -0.00450 0.00000 0.00186 -0.00055 0.00132 -0.00319 D9 0.01377 0.00005 -0.00607 -0.00514 -0.01122 0.00254 D10 -3.11450 -0.00049 0.00693 -0.03299 -0.02607 -3.14057 D11 -1.26592 -0.00028 0.02321 0.09164 0.11482 -1.15110 D12 2.90938 -0.00035 0.02220 0.09078 0.11298 3.02236 D13 0.85648 0.00037 0.01978 0.09681 0.11658 0.97306 D14 2.90938 -0.00035 0.02221 0.09078 0.11298 3.02236 D15 0.80149 -0.00041 0.02120 0.08993 0.11114 0.91263 D16 -1.25141 0.00030 0.01878 0.09595 0.11474 -1.13667 D17 0.85648 0.00037 0.01978 0.09681 0.11658 0.97306 D18 -1.25141 0.00030 0.01877 0.09595 0.11474 -1.13667 D19 2.97888 0.00102 0.01635 0.10197 0.11834 3.09722 D20 -1.15424 0.00038 0.14457 0.04550 0.19007 -0.96417 D21 0.95070 -0.00004 0.14860 0.04126 0.18987 1.14057 D22 3.01356 -0.00049 0.14609 0.03763 0.18375 -3.08587 D23 1.95707 0.00085 0.13979 0.07654 0.21632 2.17339 D24 -2.22117 0.00043 0.14382 0.07231 0.21611 -2.00505 D25 -0.15830 -0.00003 0.14131 0.06867 0.21000 0.05169 D26 3.12376 0.00055 -0.01115 0.02731 0.01616 3.13993 D27 -0.00450 0.00000 0.00186 -0.00056 0.00131 -0.00319 D28 0.01376 0.00005 -0.00606 -0.00514 -0.01122 0.00255 D29 -3.11450 -0.00049 0.00695 -0.03300 -0.02607 -3.14057 Item Value Threshold Converged? Maximum Force 0.003599 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.684953 0.001800 NO RMS Displacement 0.213871 0.001200 NO Predicted change in Energy=-3.737851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516766 -0.113565 -0.232527 2 1 0 -1.555484 -0.203094 -1.305315 3 6 0 -0.724125 1.063809 0.280012 4 1 0 -1.216050 1.986317 -0.015273 5 1 0 -0.693370 1.041121 1.364456 6 6 0 -2.131077 -0.998563 0.521135 7 1 0 -2.111605 -0.940186 1.594197 8 1 0 -2.680795 -1.818335 0.099961 9 6 0 1.516761 -0.113580 0.232533 10 1 0 1.555466 -0.203115 1.305320 11 6 0 0.724131 1.063801 -0.280008 12 1 0 1.216066 1.986304 0.015273 13 1 0 0.693374 1.041109 -1.364452 14 6 0 2.131074 -0.998578 -0.521127 15 1 0 2.111618 -0.940194 -1.594187 16 1 0 2.680782 -1.818355 -0.099950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077213 0.000000 3 C 1.509035 2.193048 0.000000 4 H 2.132401 2.563775 1.086372 0.000000 5 H 2.135799 3.069037 1.085118 1.752210 0.000000 6 C 1.314765 2.073644 2.508193 3.167730 2.634104 7 H 2.091424 3.042983 2.769147 3.457865 2.447396 8 H 2.090873 2.418704 3.488227 4.078496 3.704766 9 C 3.068968 3.436812 2.531811 3.455319 2.738478 10 H 3.436802 4.061210 2.802301 3.770793 2.570775 11 C 2.531811 2.802306 1.552761 2.164584 2.171194 12 H 3.455319 3.770797 2.164585 2.432308 2.521828 13 H 2.738476 2.570779 2.171193 2.521825 3.061046 14 C 3.764741 3.852072 3.612122 4.513173 3.961475 15 H 3.962652 3.751587 3.945895 4.704340 4.532895 16 H 4.532472 4.691261 4.477124 5.446834 4.658970 6 7 8 9 10 6 C 0.000000 7 H 1.074825 0.000000 8 H 1.073128 1.824244 0.000000 9 C 3.764732 3.962631 4.532465 0.000000 10 H 3.852049 3.751551 4.691240 1.077213 0.000000 11 C 3.612117 3.945884 4.477120 1.509035 2.193048 12 H 4.513170 4.704332 5.446832 2.132401 2.563781 13 H 3.961468 4.532885 4.658964 2.135799 3.069036 14 C 4.387738 4.741132 4.920553 1.314765 2.073643 15 H 4.741145 5.291635 5.158342 2.091424 3.042981 16 H 4.920549 5.158323 5.365303 2.090873 2.418703 11 12 13 14 15 11 C 0.000000 12 H 1.086372 0.000000 13 H 1.085118 1.752211 0.000000 14 C 2.508193 3.167726 2.634104 0.000000 15 H 2.769148 3.457856 2.447398 1.074823 0.000000 16 H 3.488227 4.078493 3.704766 1.073128 1.824242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462540 -0.103821 0.464356 2 1 0 1.334844 -0.193347 1.530220 3 6 0 0.758728 1.073554 -0.164628 4 1 0 1.199059 1.996061 0.203195 5 1 0 0.896093 1.050864 -1.240777 6 6 0 2.186034 -0.988824 -0.185207 7 1 0 2.332785 -0.930450 -1.248365 8 1 0 2.663981 -1.808597 0.315934 9 6 0 -1.462536 -0.103825 -0.464355 10 1 0 -1.334829 -0.193362 -1.530216 11 6 0 -0.758724 1.073554 0.164624 12 1 0 -1.199058 1.996060 -0.203200 13 1 0 -0.896087 1.050866 1.240773 14 6 0 -2.186041 -0.988818 0.185210 15 1 0 -2.332807 -0.930430 1.248363 16 1 0 -2.663986 -1.808593 -0.315928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7470997 2.1866377 1.7839274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656487988 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) = -231.691590907 A.U. after 13 cycles Convg = 0.2117D-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 0.000791929 0.001067706 -0.001409925 2 1 -0.000438448 -0.000433362 0.000259849 3 6 0.000727978 -0.001183950 0.000388572 4 1 0.000320537 0.000248548 -0.000460036 5 1 0.000060205 0.000731578 -0.000070963 6 6 -0.000687337 -0.000201211 0.000958331 7 1 0.000221118 -0.000205497 -0.000123222 8 1 -0.000043885 -0.000023784 -0.000141594 9 6 -0.000792262 0.001067767 0.001409660 10 1 0.000438469 -0.000433455 -0.000259545 11 6 -0.000727911 -0.001184172 -0.000388881 12 1 -0.000320577 0.000248628 0.000460134 13 1 -0.000060061 0.000731671 0.000071091 14 6 0.000687869 -0.000201312 -0.000956959 15 1 -0.000221479 -0.000205448 0.000121849 16 1 0.000043857 -0.000023708 0.000141640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409925 RMS 0.000604319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001146228 RMS 0.000418241 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.21D+00 RLast= 7.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00451 0.00689 0.01744 0.02230 Eigenvalues --- 0.03191 0.03191 0.03426 0.03842 0.04188 Eigenvalues --- 0.04832 0.05420 0.05738 0.09173 0.09899 Eigenvalues --- 0.12710 0.13063 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16132 0.21767 0.21956 Eigenvalues --- 0.22000 0.24922 0.31585 0.31774 0.32868 Eigenvalues --- 0.35493 0.35556 0.35588 0.35646 0.36480 Eigenvalues --- 0.36499 0.36752 0.36762 0.36979 0.37051 Eigenvalues --- 0.62760 0.634351000.000001000.000001000.00000 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=-1.25331754D-04. Quartic linear search produced a step of 0.00351. Iteration 1 RMS(Cart)= 0.02138077 RMS(Int)= 0.00020052 Iteration 2 RMS(Cart)= 0.00037422 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03564 -0.00021 0.00000 -0.00055 -0.00055 2.03509 R2 2.85166 0.00008 0.00000 0.00063 0.00063 2.85230 R3 2.48455 0.00093 0.00000 0.00144 0.00144 2.48599 R4 2.05295 0.00019 0.00000 0.00049 0.00049 2.05344 R5 2.05057 -0.00008 0.00000 -0.00026 -0.00026 2.05032 R6 2.93429 -0.00110 -0.00001 -0.00306 -0.00307 2.93122 R7 2.03113 -0.00013 0.00000 -0.00042 -0.00042 2.03071 R8 2.02792 0.00010 0.00000 0.00027 0.00027 2.02819 R9 2.03564 -0.00021 0.00000 -0.00055 -0.00055 2.03509 R10 2.85166 0.00008 0.00000 0.00063 0.00063 2.85230 R11 2.48455 0.00093 0.00000 0.00144 0.00144 2.48599 R12 2.05295 0.00019 0.00000 0.00049 0.00049 2.05344 R13 2.05058 -0.00008 0.00000 -0.00026 -0.00026 2.05032 R14 2.03112 -0.00013 0.00000 -0.00041 -0.00041 2.03071 R15 2.02792 0.00010 0.00000 0.00027 0.00027 2.02819 A1 2.00642 0.00091 -0.00001 0.00478 0.00477 2.01119 A2 2.09224 -0.00036 0.00000 -0.00274 -0.00274 2.08951 A3 2.18451 -0.00055 0.00001 -0.00203 -0.00202 2.18249 A4 1.90961 -0.00017 -0.00001 -0.00176 -0.00175 1.90786 A5 1.91560 -0.00001 -0.00002 0.00416 0.00412 1.91972 A6 1.94702 0.00115 0.00005 0.00690 0.00694 1.95396 A7 1.87782 0.00013 0.00000 -0.00190 -0.00192 1.87591 A8 1.90108 -0.00079 -0.00002 -0.00743 -0.00745 1.89363 A9 1.91134 -0.00034 0.00000 -0.00037 -0.00040 1.91094 A10 2.12617 0.00013 0.00001 0.00075 0.00075 2.12693 A11 2.12772 -0.00018 0.00000 -0.00105 -0.00105 2.12666 A12 2.02929 0.00005 -0.00001 0.00030 0.00029 2.02958 A13 2.00642 0.00091 -0.00001 0.00478 0.00477 2.01119 A14 2.09225 -0.00036 0.00000 -0.00274 -0.00274 2.08951 A15 2.18451 -0.00055 0.00001 -0.00203 -0.00202 2.18249 A16 1.94702 0.00115 0.00005 0.00690 0.00694 1.95396 A17 1.90108 -0.00079 -0.00002 -0.00743 -0.00745 1.89363 A18 1.91134 -0.00034 0.00000 -0.00036 -0.00040 1.91094 A19 1.90961 -0.00017 -0.00001 -0.00176 -0.00175 1.90786 A20 1.91560 -0.00001 -0.00002 0.00416 0.00412 1.91972 A21 1.87783 0.00013 0.00000 -0.00191 -0.00192 1.87591 A22 2.12618 0.00013 0.00001 0.00075 0.00075 2.12693 A23 2.12772 -0.00018 0.00000 -0.00105 -0.00105 2.12666 A24 2.02929 0.00005 -0.00001 0.00030 0.00029 2.02958 D1 1.14055 -0.00027 0.00067 -0.01129 -0.01063 1.12993 D2 -3.08589 -0.00022 0.00064 -0.01220 -0.01158 -3.09746 D3 -0.96419 0.00011 0.00067 -0.00524 -0.00457 -0.96875 D4 -2.00507 -0.00016 0.00076 -0.00783 -0.00706 -2.01213 D5 0.05168 -0.00011 0.00074 -0.00874 -0.00801 0.04367 D6 2.17338 0.00022 0.00076 -0.00177 -0.00100 2.17238 D7 3.13992 -0.00020 0.00006 -0.00541 -0.00536 3.13456 D8 -0.00319 0.00004 0.00000 0.00169 0.00169 -0.00150 D9 0.00254 -0.00031 -0.00004 -0.00905 -0.00909 -0.00655 D10 -3.14057 -0.00008 -0.00009 -0.00195 -0.00204 3.14058 D11 -1.15110 -0.00024 0.00040 0.02963 0.03002 -1.12109 D12 3.02236 -0.00022 0.00040 0.03239 0.03279 3.05514 D13 0.97306 0.00027 0.00041 0.03918 0.03958 1.01264 D14 3.02236 -0.00022 0.00040 0.03239 0.03278 3.05514 D15 0.91263 -0.00021 0.00039 0.03515 0.03555 0.94819 D16 -1.13667 0.00029 0.00040 0.04194 0.04235 -1.09432 D17 0.97306 0.00027 0.00041 0.03918 0.03958 1.01264 D18 -1.13667 0.00029 0.00040 0.04194 0.04235 -1.09432 D19 3.09722 0.00079 0.00042 0.04873 0.04914 -3.13682 D20 -0.96417 0.00011 0.00067 -0.00524 -0.00457 -0.96874 D21 1.14057 -0.00027 0.00067 -0.01130 -0.01063 1.12994 D22 -3.08587 -0.00022 0.00064 -0.01221 -0.01158 -3.09745 D23 2.17339 0.00022 0.00076 -0.00178 -0.00100 2.17239 D24 -2.00505 -0.00016 0.00076 -0.00783 -0.00707 -2.01212 D25 0.05169 -0.00011 0.00074 -0.00874 -0.00801 0.04368 D26 3.13993 -0.00020 0.00006 -0.00542 -0.00536 3.13456 D27 -0.00319 0.00004 0.00000 0.00169 0.00169 -0.00149 D28 0.00255 -0.00032 -0.00004 -0.00906 -0.00910 -0.00655 D29 -3.14057 -0.00008 -0.00009 -0.00195 -0.00204 3.14058 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.068339 0.001800 NO RMS Displacement 0.021443 0.001200 NO Predicted change in Energy=-6.365659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515060 -0.122330 -0.231789 2 1 0 -1.549613 -0.230803 -1.302678 3 6 0 -0.727144 1.063354 0.269748 4 1 0 -1.213981 1.980198 -0.051435 5 1 0 -0.710783 1.065795 1.354603 6 6 0 -2.135750 -0.994830 0.532475 7 1 0 -2.118577 -0.923297 1.604559 8 1 0 -2.683320 -1.820587 0.119918 9 6 0 1.515056 -0.122344 0.231795 10 1 0 1.549600 -0.230820 1.302684 11 6 0 0.727151 1.063347 -0.269744 12 1 0 1.213996 1.980186 0.051436 13 1 0 0.710789 1.065785 -1.354600 14 6 0 2.135746 -0.994845 -0.532467 15 1 0 2.118581 -0.923309 -1.604551 16 1 0 2.683308 -1.820607 -0.119908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076923 0.000000 3 C 1.509370 2.196320 0.000000 4 H 2.131619 2.562573 1.086632 0.000000 5 H 2.138959 3.073426 1.084982 1.751081 0.000000 6 C 1.315527 2.072458 2.507852 3.168817 2.636779 7 H 2.092356 3.042251 2.768499 3.462786 2.449663 8 H 2.091078 2.415881 3.488007 4.078515 3.707634 9 C 3.065373 3.429077 2.536687 3.456666 2.761654 10 H 3.429070 4.048831 2.815210 3.789408 2.606384 11 C 2.536687 2.815214 1.551137 2.157838 2.169370 12 H 3.456666 3.789411 2.157838 2.430155 2.497825 13 H 2.761653 2.606388 2.169369 2.497824 3.059518 14 C 3.765644 3.841726 3.616058 4.505878 3.988735 15 H 3.966030 3.745176 3.944361 4.684921 4.551751 16 H 4.530227 4.673761 4.483330 5.444231 4.693118 6 7 8 9 10 6 C 0.000000 7 H 1.074605 0.000000 8 H 1.073271 1.824342 0.000000 9 C 3.765637 3.966017 4.530221 0.000000 10 H 3.841710 3.745153 4.673746 1.076923 0.000000 11 C 3.616054 3.944354 4.483327 1.509370 2.196320 12 H 4.505876 4.684917 5.444230 2.131619 2.562577 13 H 3.988731 4.551745 4.693114 2.138959 3.073426 14 C 4.402247 4.761435 4.932631 1.315527 2.072458 15 H 4.761442 5.315251 5.180459 2.092356 3.042252 16 H 4.932629 5.180448 5.371983 2.091077 2.415881 11 12 13 14 15 11 C 0.000000 12 H 1.086632 0.000000 13 H 1.084982 1.751081 0.000000 14 C 2.507852 3.168814 2.636779 0.000000 15 H 2.768500 3.462781 2.449663 1.074605 0.000000 16 H 3.488006 4.078512 3.707634 1.073271 1.824342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459488 -0.111393 0.468005 2 1 0 1.324592 -0.219864 1.530926 3 6 0 0.760608 1.074293 -0.151603 4 1 0 1.190655 1.991135 0.242389 5 1 0 0.915672 1.076731 -1.225444 6 6 0 2.193016 -0.983898 -0.188717 7 1 0 2.345263 -0.912367 -1.250075 8 1 0 2.668607 -1.809656 0.305093 9 6 0 -1.459484 -0.111396 -0.468004 10 1 0 -1.324581 -0.219875 -1.530923 11 6 0 -0.760606 1.074293 0.151600 12 1 0 -1.190654 1.991133 -0.242394 13 1 0 -0.915670 1.076734 1.225441 14 6 0 -2.193021 -0.983893 0.188719 15 1 0 -2.345275 -0.912354 1.250075 16 1 0 -2.668610 -1.809653 -0.305088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7569452 2.1799934 1.7800913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6653316539 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) = -231.691661559 A.U. after 10 cycles Convg = 0.6454D-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 0.000377198 0.000500511 -0.000161996 2 1 -0.000125015 -0.000003706 0.000063953 3 6 0.000135499 -0.000671480 0.000125463 4 1 -0.000000176 0.000154736 -0.000150976 5 1 -0.000161911 0.000030163 -0.000009524 6 6 0.000163570 -0.000113420 0.000220311 7 1 -0.000055413 0.000047270 -0.000000725 8 1 -0.000064522 0.000055969 -0.000039850 9 6 -0.000377210 0.000500622 0.000161944 10 1 0.000125063 -0.000003679 -0.000063995 11 6 -0.000135540 -0.000671629 -0.000125503 12 1 0.000000139 0.000154735 0.000151025 13 1 0.000161976 0.000030187 0.000009548 14 6 -0.000163670 -0.000113624 -0.000220366 15 1 0.000055441 0.000047335 0.000000867 16 1 0.000064572 0.000056009 0.000039823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671629 RMS 0.000214116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000563870 RMS 0.000137779 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.11D+00 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00403 0.00689 0.01739 0.02226 Eigenvalues --- 0.03191 0.03191 0.03439 0.03913 0.04143 Eigenvalues --- 0.04779 0.05427 0.05668 0.09222 0.10182 Eigenvalues --- 0.12753 0.12896 0.15873 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21078 0.21962 Eigenvalues --- 0.22000 0.24221 0.31726 0.31774 0.33549 Eigenvalues --- 0.35493 0.35556 0.35609 0.35659 0.36472 Eigenvalues --- 0.36480 0.36752 0.36764 0.36980 0.37082 Eigenvalues --- 0.62760 0.633521000.000001000.000001000.00000 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=-1.02787044D-05. Quartic linear search produced a step of 0.14490. Iteration 1 RMS(Cart)= 0.00991177 RMS(Int)= 0.00003979 Iteration 2 RMS(Cart)= 0.00005637 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 -0.00006 -0.00008 -0.00014 -0.00022 2.03487 R2 2.85230 -0.00056 0.00009 -0.00205 -0.00196 2.85033 R3 2.48599 0.00009 0.00021 0.00003 0.00024 2.48622 R4 2.05344 0.00018 0.00007 0.00043 0.00050 2.05394 R5 2.05032 -0.00001 -0.00004 -0.00006 -0.00010 2.05022 R6 2.93122 -0.00024 -0.00044 0.00015 -0.00029 2.93093 R7 2.03071 0.00000 -0.00006 -0.00002 -0.00008 2.03063 R8 2.02819 0.00001 0.00004 0.00000 0.00004 2.02823 R9 2.03509 -0.00006 -0.00008 -0.00014 -0.00022 2.03487 R10 2.85230 -0.00056 0.00009 -0.00205 -0.00196 2.85033 R11 2.48599 0.00009 0.00021 0.00003 0.00024 2.48622 R12 2.05344 0.00018 0.00007 0.00043 0.00050 2.05394 R13 2.05032 -0.00001 -0.00004 -0.00006 -0.00010 2.05022 R14 2.03071 0.00000 -0.00006 -0.00002 -0.00008 2.03063 R15 2.02819 0.00001 0.00004 0.00000 0.00004 2.02823 A1 2.01119 0.00022 0.00069 0.00096 0.00165 2.01284 A2 2.08951 0.00005 -0.00040 0.00033 -0.00007 2.08944 A3 2.18249 -0.00027 -0.00029 -0.00129 -0.00159 2.18091 A4 1.90786 -0.00001 -0.00025 -0.00044 -0.00069 1.90717 A5 1.91972 -0.00013 0.00060 -0.00058 0.00002 1.91973 A6 1.95396 0.00016 0.00100 0.00027 0.00128 1.95523 A7 1.87591 0.00002 -0.00028 0.00012 -0.00016 1.87575 A8 1.89363 -0.00016 -0.00108 -0.00087 -0.00195 1.89167 A9 1.91094 0.00010 -0.00006 0.00148 0.00142 1.91236 A10 2.12693 0.00002 0.00011 0.00000 0.00011 2.12704 A11 2.12666 -0.00005 -0.00015 -0.00023 -0.00038 2.12628 A12 2.02958 0.00003 0.00004 0.00024 0.00028 2.02987 A13 2.01119 0.00022 0.00069 0.00096 0.00165 2.01284 A14 2.08951 0.00005 -0.00040 0.00033 -0.00007 2.08944 A15 2.18249 -0.00027 -0.00029 -0.00129 -0.00159 2.18091 A16 1.95396 0.00016 0.00100 0.00028 0.00128 1.95523 A17 1.89363 -0.00016 -0.00108 -0.00088 -0.00195 1.89167 A18 1.91094 0.00010 -0.00006 0.00148 0.00142 1.91236 A19 1.90786 -0.00001 -0.00025 -0.00044 -0.00069 1.90717 A20 1.91972 -0.00013 0.00060 -0.00058 0.00002 1.91973 A21 1.87591 0.00002 -0.00028 0.00012 -0.00016 1.87575 A22 2.12693 0.00002 0.00011 0.00000 0.00011 2.12704 A23 2.12666 -0.00005 -0.00015 -0.00023 -0.00038 2.12628 A24 2.02958 0.00003 0.00004 0.00024 0.00028 2.02987 D1 1.12993 -0.00006 -0.00154 -0.01517 -0.01671 1.11322 D2 -3.09746 -0.00012 -0.00168 -0.01563 -0.01731 -3.11477 D3 -0.96875 0.00003 -0.00066 -0.01395 -0.01461 -0.98337 D4 -2.01213 -0.00002 -0.00102 -0.01478 -0.01580 -2.02793 D5 0.04367 -0.00007 -0.00116 -0.01523 -0.01640 0.02727 D6 2.17238 0.00008 -0.00014 -0.01356 -0.01370 2.15867 D7 3.13456 0.00009 -0.00078 0.00335 0.00257 3.13714 D8 -0.00150 -0.00005 0.00024 -0.00129 -0.00105 -0.00254 D9 -0.00655 0.00004 -0.00132 0.00294 0.00162 -0.00492 D10 3.14058 -0.00010 -0.00030 -0.00170 -0.00200 3.13858 D11 -1.12109 -0.00001 0.00435 -0.00554 -0.00120 -1.12228 D12 3.05514 0.00000 0.00475 -0.00458 0.00017 3.05531 D13 1.01264 0.00001 0.00573 -0.00505 0.00068 1.01332 D14 3.05514 0.00000 0.00475 -0.00458 0.00017 3.05531 D15 0.94819 0.00002 0.00515 -0.00362 0.00153 0.94971 D16 -1.09432 0.00002 0.00614 -0.00409 0.00204 -1.09227 D17 1.01264 0.00001 0.00573 -0.00505 0.00068 1.01332 D18 -1.09432 0.00002 0.00614 -0.00409 0.00204 -1.09227 D19 -3.13682 0.00003 0.00712 -0.00456 0.00256 -3.13426 D20 -0.96874 0.00003 -0.00066 -0.01396 -0.01462 -0.98336 D21 1.12994 -0.00006 -0.00154 -0.01517 -0.01671 1.11322 D22 -3.09745 -0.00012 -0.00168 -0.01563 -0.01731 -3.11476 D23 2.17239 0.00008 -0.00015 -0.01356 -0.01371 2.15868 D24 -2.01212 -0.00002 -0.00102 -0.01478 -0.01580 -2.02792 D25 0.04368 -0.00007 -0.00116 -0.01524 -0.01640 0.02728 D26 3.13456 0.00009 -0.00078 0.00335 0.00257 3.13714 D27 -0.00149 -0.00005 0.00025 -0.00129 -0.00105 -0.00254 D28 -0.00655 0.00004 -0.00132 0.00294 0.00163 -0.00492 D29 3.14058 -0.00010 -0.00030 -0.00170 -0.00200 3.13858 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.034434 0.001800 NO RMS Displacement 0.009927 0.001200 NO Predicted change in Energy=-6.307857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515569 -0.119693 -0.235471 2 1 0 -1.560699 -0.221390 -1.306514 3 6 0 -0.727837 1.064120 0.267649 4 1 0 -1.212333 1.981425 -0.056639 5 1 0 -0.716107 1.067868 1.352510 6 6 0 -2.126177 -0.998919 0.529423 7 1 0 -2.100358 -0.933044 1.601654 8 1 0 -2.676357 -1.822869 0.116667 9 6 0 1.515565 -0.119706 0.235477 10 1 0 1.560689 -0.221406 1.306520 11 6 0 0.727843 1.064113 -0.267645 12 1 0 1.212347 1.981414 0.056641 13 1 0 0.716114 1.067859 -1.352506 14 6 0 2.126172 -0.998934 -0.529415 15 1 0 2.100360 -0.933056 -1.601647 16 1 0 2.676345 -1.822889 -0.116658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076807 0.000000 3 C 1.508332 2.196403 0.000000 4 H 2.130406 2.556549 1.086898 0.000000 5 H 2.138019 3.073424 1.084931 1.751151 0.000000 6 C 1.315653 2.072433 2.505995 3.171913 2.633890 7 H 2.092498 3.042224 2.766233 3.468812 2.445786 8 H 2.090990 2.415547 3.486292 4.079958 3.704895 9 C 3.067502 3.442598 2.536796 3.455649 2.763776 10 H 3.442593 4.070751 2.822974 3.794775 2.616896 11 C 2.536796 2.822976 1.550982 2.156448 2.170233 12 H 3.455649 3.794777 2.156448 2.427325 2.496554 13 H 2.763776 2.616898 2.170233 2.496554 3.060779 14 C 3.757891 3.847269 3.610661 4.500186 3.986460 15 H 3.950055 3.741246 3.934676 4.674953 4.545682 16 H 4.526272 4.683278 4.480063 5.440425 4.692937 6 7 8 9 10 6 C 0.000000 7 H 1.074563 0.000000 8 H 1.073294 1.824487 0.000000 9 C 3.757886 3.950045 4.526267 0.000000 10 H 3.847257 3.741229 4.683267 1.076807 0.000000 11 C 3.610658 3.934671 4.480060 1.508332 2.196403 12 H 4.500184 4.674949 5.440423 2.130406 2.556552 13 H 3.986458 4.545678 4.692934 2.138019 3.073423 14 C 4.382192 4.733852 4.915340 1.315653 2.072433 15 H 4.733857 5.282723 5.153774 2.092497 3.042223 16 H 4.915339 5.153766 5.357784 2.090990 2.415547 11 12 13 14 15 11 C 0.000000 12 H 1.086898 0.000000 13 H 1.084931 1.751151 0.000000 14 C 2.505995 3.171911 2.633890 0.000000 15 H 2.766233 3.468807 2.445786 1.074563 0.000000 16 H 3.486292 4.079956 3.704896 1.073294 1.824487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460489 -0.108607 0.468367 2 1 0 1.338460 -0.210303 1.533392 3 6 0 0.760616 1.075208 -0.151168 4 1 0 1.188772 1.992512 0.244538 5 1 0 0.917788 1.078954 -1.224648 6 6 0 2.182645 -0.987837 -0.192230 7 1 0 2.323935 -0.921964 -1.255425 8 1 0 2.661916 -1.811789 0.301088 9 6 0 -1.460487 -0.108609 -0.468366 10 1 0 -1.338452 -0.210311 -1.533390 11 6 0 -0.760614 1.075208 0.151167 12 1 0 -1.188770 1.992511 -0.244542 13 1 0 -0.917786 1.078956 1.224646 14 6 0 -2.182649 -0.987833 0.192231 15 1 0 -2.323945 -0.921954 1.255425 16 1 0 -2.661920 -1.811786 -0.301085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7337006 2.1908178 1.7859826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7627252354 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) = -231.691666567 A.U. after 9 cycles Convg = 0.8902D-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 0.000036477 0.000005593 0.000141497 2 1 0.000009227 -0.000003738 -0.000005596 3 6 -0.000002724 -0.000027915 -0.000180640 4 1 -0.000008272 0.000055298 0.000022832 5 1 0.000034348 -0.000008322 -0.000012678 6 6 -0.000116978 0.000015286 -0.000086872 7 1 0.000029647 -0.000008112 0.000009173 8 1 0.000023985 -0.000028120 0.000021933 9 6 -0.000036514 0.000005555 -0.000141550 10 1 -0.000009222 -0.000003734 0.000005666 11 6 0.000002742 -0.000027911 0.000180607 12 1 0.000008283 0.000055323 -0.000022818 13 1 -0.000034333 -0.000008309 0.000012688 14 6 0.000117059 0.000015364 0.000087137 15 1 -0.000029708 -0.000008131 -0.000009458 16 1 -0.000024016 -0.000028128 -0.000021919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180640 RMS 0.000059291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082584 RMS 0.000029387 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 7.94D-01 RLast= 5.55D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00397 0.00689 0.01738 0.02222 Eigenvalues --- 0.03191 0.03191 0.03437 0.04120 0.04135 Eigenvalues --- 0.04930 0.05426 0.05604 0.09233 0.10165 Eigenvalues --- 0.12742 0.12762 0.15771 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.21229 0.21963 Eigenvalues --- 0.22000 0.23538 0.31404 0.31774 0.33694 Eigenvalues --- 0.35493 0.35500 0.35556 0.35619 0.36477 Eigenvalues --- 0.36481 0.36752 0.36764 0.36980 0.37076 Eigenvalues --- 0.62760 0.632761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.14416936D-07. Quartic linear search produced a step of -0.16963. Iteration 1 RMS(Cart)= 0.00536902 RMS(Int)= 0.00001135 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03487 0.00001 0.00004 -0.00003 0.00001 2.03488 R2 2.85033 0.00000 0.00033 -0.00041 -0.00008 2.85025 R3 2.48622 0.00001 -0.00004 0.00006 0.00002 2.48624 R4 2.05394 0.00004 -0.00009 0.00024 0.00016 2.05410 R5 2.05022 -0.00001 0.00002 -0.00003 -0.00001 2.05021 R6 2.93093 -0.00004 0.00005 -0.00047 -0.00042 2.93051 R7 2.03063 0.00001 0.00001 0.00003 0.00004 2.03067 R8 2.02823 0.00000 -0.00001 0.00000 0.00000 2.02823 R9 2.03487 0.00001 0.00004 -0.00003 0.00001 2.03488 R10 2.85033 0.00000 0.00033 -0.00041 -0.00008 2.85025 R11 2.48622 0.00001 -0.00004 0.00006 0.00002 2.48624 R12 2.05394 0.00004 -0.00009 0.00024 0.00016 2.05410 R13 2.05022 -0.00001 0.00002 -0.00003 -0.00001 2.05021 R14 2.03063 0.00001 0.00001 0.00003 0.00004 2.03067 R15 2.02823 0.00000 -0.00001 0.00000 0.00000 2.02823 A1 2.01284 -0.00004 -0.00028 0.00011 -0.00017 2.01267 A2 2.08944 -0.00004 0.00001 -0.00013 -0.00012 2.08932 A3 2.18091 0.00008 0.00027 0.00002 0.00029 2.18120 A4 1.90717 0.00001 0.00012 0.00021 0.00032 1.90749 A5 1.91973 -0.00002 0.00000 -0.00031 -0.00031 1.91942 A6 1.95523 0.00007 -0.00022 0.00064 0.00042 1.95566 A7 1.87575 0.00001 0.00003 -0.00016 -0.00014 1.87561 A8 1.89167 -0.00002 0.00033 -0.00033 0.00000 1.89167 A9 1.91236 -0.00005 -0.00024 -0.00007 -0.00031 1.91205 A10 2.12704 -0.00003 -0.00002 -0.00011 -0.00013 2.12691 A11 2.12628 0.00004 0.00007 0.00012 0.00018 2.12647 A12 2.02987 -0.00001 -0.00005 -0.00001 -0.00006 2.02981 A13 2.01284 -0.00004 -0.00028 0.00011 -0.00017 2.01267 A14 2.08944 -0.00004 0.00001 -0.00013 -0.00012 2.08932 A15 2.18091 0.00008 0.00027 0.00002 0.00029 2.18120 A16 1.95523 0.00007 -0.00022 0.00064 0.00042 1.95566 A17 1.89167 -0.00002 0.00033 -0.00033 0.00000 1.89167 A18 1.91236 -0.00005 -0.00024 -0.00007 -0.00031 1.91205 A19 1.90717 0.00001 0.00012 0.00021 0.00032 1.90749 A20 1.91973 -0.00002 0.00000 -0.00031 -0.00031 1.91942 A21 1.87575 0.00001 0.00003 -0.00016 -0.00014 1.87561 A22 2.12704 -0.00003 -0.00002 -0.00011 -0.00013 2.12691 A23 2.12628 0.00004 0.00007 0.00012 0.00018 2.12647 A24 2.02987 -0.00001 -0.00005 -0.00001 -0.00006 2.02981 D1 1.11322 0.00002 0.00283 0.00263 0.00546 1.11868 D2 -3.11477 0.00002 0.00294 0.00237 0.00531 -3.10946 D3 -0.98337 -0.00001 0.00248 0.00250 0.00498 -0.97839 D4 -2.02793 0.00002 0.00268 0.00331 0.00599 -2.02193 D5 0.02727 0.00002 0.00278 0.00306 0.00584 0.03311 D6 2.15867 -0.00001 0.00232 0.00318 0.00551 2.16418 D7 3.13714 -0.00002 -0.00044 -0.00005 -0.00048 3.13665 D8 -0.00254 0.00003 0.00018 0.00056 0.00074 -0.00180 D9 -0.00492 -0.00003 -0.00028 -0.00076 -0.00104 -0.00596 D10 3.13858 0.00003 0.00034 -0.00015 0.00019 3.13877 D11 -1.12228 0.00003 0.00020 0.00352 0.00373 -1.11856 D12 3.05531 -0.00001 -0.00003 0.00309 0.00306 3.05837 D13 1.01332 0.00002 -0.00012 0.00351 0.00340 1.01672 D14 3.05531 -0.00001 -0.00003 0.00309 0.00306 3.05837 D15 0.94971 -0.00004 -0.00026 0.00265 0.00239 0.95211 D16 -1.09227 -0.00001 -0.00035 0.00308 0.00273 -1.08954 D17 1.01332 0.00002 -0.00012 0.00351 0.00340 1.01672 D18 -1.09227 -0.00001 -0.00035 0.00308 0.00273 -1.08954 D19 -3.13426 0.00001 -0.00043 0.00350 0.00307 -3.13119 D20 -0.98336 -0.00001 0.00248 0.00250 0.00498 -0.97839 D21 1.11322 0.00002 0.00284 0.00263 0.00546 1.11869 D22 -3.11476 0.00002 0.00294 0.00237 0.00531 -3.10946 D23 2.15868 -0.00001 0.00233 0.00318 0.00550 2.16419 D24 -2.02792 0.00002 0.00268 0.00331 0.00599 -2.02193 D25 0.02728 0.00002 0.00278 0.00305 0.00584 0.03312 D26 3.13714 -0.00002 -0.00044 -0.00005 -0.00049 3.13665 D27 -0.00254 0.00003 0.00018 0.00056 0.00074 -0.00180 D28 -0.00492 -0.00003 -0.00028 -0.00076 -0.00104 -0.00596 D29 3.13858 0.00003 0.00034 -0.00015 0.00019 3.13877 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.016377 0.001800 NO RMS Displacement 0.005366 0.001200 NO Predicted change in Energy=-5.264529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515071 -0.121727 -0.233890 2 1 0 -1.555739 -0.228008 -1.304671 3 6 0 -0.727871 1.063235 0.267231 4 1 0 -1.212613 1.980046 -0.058365 5 1 0 -0.716369 1.068550 1.352082 6 6 0 -2.130678 -0.996576 0.532031 7 1 0 -2.109024 -0.926319 1.604097 8 1 0 -2.680043 -1.821705 0.120549 9 6 0 1.515068 -0.121739 0.233896 10 1 0 1.555731 -0.228021 1.304677 11 6 0 0.727878 1.063228 -0.267227 12 1 0 1.212628 1.980036 0.058368 13 1 0 0.716376 1.068542 -1.352078 14 6 0 2.130673 -0.996591 -0.532023 15 1 0 2.109022 -0.926333 -1.604090 16 1 0 2.680031 -1.821724 -0.120540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076811 0.000000 3 C 1.508290 2.196257 0.000000 4 H 2.130666 2.558616 1.086982 0.000000 5 H 2.137754 3.073099 1.084925 1.751126 0.000000 6 C 1.315662 2.072372 2.506154 3.170440 2.633914 7 H 2.092449 3.042153 2.766427 3.466163 2.445916 8 H 2.091103 2.415612 3.486455 4.079053 3.704897 9 C 3.066035 3.436326 2.536938 3.455888 2.765220 10 H 3.436322 4.060780 2.821077 3.794361 2.616445 11 C 2.536937 2.821079 1.550758 2.156313 2.169802 12 H 3.455888 3.794362 2.156313 2.428049 2.495102 13 H 2.765220 2.616447 2.169802 2.495102 3.060268 14 C 3.761080 3.844130 3.612889 4.501365 3.990027 15 H 3.957132 3.742698 3.938044 4.676491 4.549874 16 H 4.527883 4.678017 4.481869 5.441507 4.696577 6 7 8 9 10 6 C 0.000000 7 H 1.074584 0.000000 8 H 1.073292 1.824471 0.000000 9 C 3.761076 3.957126 4.527879 0.000000 10 H 3.844122 3.742687 4.678009 1.076811 0.000000 11 C 3.612887 3.938041 4.481867 1.508290 2.196257 12 H 4.501363 4.676489 5.441506 2.130666 2.558617 13 H 3.990025 4.549871 4.696576 2.137754 3.073099 14 C 4.392189 4.747945 4.924394 1.315662 2.072372 15 H 4.747948 5.299469 5.168290 2.092449 3.042153 16 H 4.924393 5.168285 5.365493 2.091103 2.415612 11 12 13 14 15 11 C 0.000000 12 H 1.086982 0.000000 13 H 1.084925 1.751126 0.000000 14 C 2.506154 3.170438 2.633914 0.000000 15 H 2.766427 3.466161 2.445916 1.074584 0.000000 16 H 3.486454 4.079051 3.704897 1.073292 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459617 -0.110516 0.468682 2 1 0 1.331796 -0.216795 1.532584 3 6 0 0.760786 1.074448 -0.149731 4 1 0 1.188449 1.991258 0.247879 5 1 0 0.919618 1.079762 -1.222954 6 6 0 2.187756 -0.985369 -0.191178 7 1 0 2.334556 -0.915113 -1.253366 8 1 0 2.665762 -1.810499 0.301394 9 6 0 -1.459616 -0.110517 -0.468681 10 1 0 -1.331791 -0.216801 -1.532582 11 6 0 -0.760784 1.074448 0.149730 12 1 0 -1.188449 1.991257 -0.247881 13 1 0 -0.919617 1.079764 1.222952 14 6 0 -2.187759 -0.985366 0.191178 15 1 0 -2.334562 -0.915107 1.253367 16 1 0 -2.665764 -1.810497 -0.301392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477441 2.1855270 1.7833976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7328741845 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) = -231.691666983 A.U. after 9 cycles Convg = 0.4439D-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 -0.000012736 0.000006507 -0.000006372 2 1 -0.000000648 -0.000010042 -0.000009374 3 6 -0.000018138 0.000007047 0.000003104 4 1 0.000002825 -0.000010465 0.000014573 5 1 0.000005206 0.000011900 0.000014821 6 6 0.000012215 -0.000014097 -0.000015517 7 1 -0.000002235 0.000002643 0.000004666 8 1 -0.000000921 0.000006501 0.000003079 9 6 0.000012743 0.000006523 0.000006375 10 1 0.000000667 -0.000010027 0.000009366 11 6 0.000018137 0.000007047 -0.000003106 12 1 -0.000002835 -0.000010467 -0.000014566 13 1 -0.000005200 0.000011906 -0.000014824 14 6 -0.000012261 -0.000014133 0.000015491 15 1 0.000002257 0.000002654 -0.000004633 16 1 0.000000926 0.000006502 -0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018138 RMS 0.000009610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026298 RMS 0.000009057 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 7.90D-01 RLast= 2.14D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00413 0.00689 0.01738 0.02255 Eigenvalues --- 0.03191 0.03191 0.03438 0.04120 0.04132 Eigenvalues --- 0.04884 0.05426 0.05574 0.09237 0.10070 Eigenvalues --- 0.12764 0.12914 0.15656 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21284 0.21963 Eigenvalues --- 0.22000 0.24282 0.31408 0.31774 0.33420 Eigenvalues --- 0.35461 0.35493 0.35556 0.35781 0.36480 Eigenvalues --- 0.36495 0.36752 0.36779 0.36979 0.37064 Eigenvalues --- 0.62760 0.632951000.000001000.000001000.00000 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=-4.35091055D-08. Quartic linear search produced a step of -0.17385. Iteration 1 RMS(Cart)= 0.00143930 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03488 0.00001 0.00000 0.00003 0.00003 2.03490 R2 2.85025 0.00002 0.00001 0.00005 0.00006 2.85032 R3 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 2.05410 -0.00001 -0.00003 -0.00002 -0.00004 2.05406 R5 2.05021 0.00001 0.00000 0.00003 0.00003 2.05024 R6 2.93051 0.00002 0.00007 0.00003 0.00011 2.93062 R7 2.03067 0.00000 -0.00001 0.00001 0.00001 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02822 R9 2.03488 0.00001 0.00000 0.00003 0.00003 2.03490 R10 2.85025 0.00002 0.00001 0.00005 0.00006 2.85032 R11 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R12 2.05410 -0.00001 -0.00003 -0.00002 -0.00004 2.05406 R13 2.05021 0.00001 0.00000 0.00003 0.00003 2.05024 R14 2.03067 0.00000 -0.00001 0.00001 0.00001 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02822 A1 2.01267 0.00001 0.00003 -0.00002 0.00001 2.01268 A2 2.08932 -0.00001 0.00002 -0.00007 -0.00004 2.08927 A3 2.18120 0.00000 -0.00005 0.00008 0.00003 2.18123 A4 1.90749 0.00000 -0.00006 0.00009 0.00003 1.90752 A5 1.91942 0.00002 0.00005 0.00008 0.00014 1.91956 A6 1.95566 -0.00003 -0.00007 -0.00008 -0.00015 1.95551 A7 1.87561 -0.00001 0.00002 -0.00008 -0.00005 1.87556 A8 1.89167 0.00001 0.00000 0.00010 0.00010 1.89177 A9 1.91205 0.00000 0.00005 -0.00011 -0.00006 1.91199 A10 2.12691 0.00000 0.00002 -0.00004 -0.00002 2.12689 A11 2.12647 0.00000 -0.00003 0.00006 0.00002 2.12649 A12 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02980 A13 2.01267 0.00001 0.00003 -0.00002 0.00001 2.01268 A14 2.08932 -0.00001 0.00002 -0.00007 -0.00004 2.08927 A15 2.18120 0.00000 -0.00005 0.00008 0.00003 2.18123 A16 1.95566 -0.00003 -0.00007 -0.00008 -0.00015 1.95551 A17 1.89167 0.00001 0.00000 0.00010 0.00010 1.89177 A18 1.91205 0.00000 0.00005 -0.00011 -0.00006 1.91199 A19 1.90749 0.00000 -0.00006 0.00009 0.00003 1.90752 A20 1.91942 0.00002 0.00005 0.00008 0.00014 1.91956 A21 1.87561 -0.00001 0.00002 -0.00008 -0.00005 1.87556 A22 2.12691 0.00000 0.00002 -0.00004 -0.00002 2.12689 A23 2.12647 0.00000 -0.00003 0.00006 0.00002 2.12649 A24 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02980 D1 1.11868 0.00000 -0.00095 0.00008 -0.00087 1.11781 D2 -3.10946 0.00000 -0.00092 0.00009 -0.00084 -3.11030 D3 -0.97839 0.00000 -0.00087 -0.00005 -0.00092 -0.97931 D4 -2.02193 0.00000 -0.00104 -0.00010 -0.00115 -2.02308 D5 0.03311 0.00000 -0.00101 -0.00010 -0.00111 0.03200 D6 2.16418 -0.00001 -0.00096 -0.00024 -0.00119 2.16299 D7 3.13665 0.00000 0.00008 -0.00012 -0.00004 3.13661 D8 -0.00180 -0.00001 -0.00013 -0.00003 -0.00015 -0.00196 D9 -0.00596 0.00001 0.00018 0.00007 0.00025 -0.00571 D10 3.13877 0.00000 -0.00003 0.00016 0.00013 3.13890 D11 -1.11856 -0.00001 -0.00065 -0.00070 -0.00135 -1.11991 D12 3.05837 -0.00001 -0.00053 -0.00083 -0.00136 3.05701 D13 1.01672 0.00000 -0.00059 -0.00073 -0.00132 1.01540 D14 3.05837 -0.00001 -0.00053 -0.00083 -0.00136 3.05701 D15 0.95211 0.00000 -0.00042 -0.00095 -0.00137 0.95074 D16 -1.08954 0.00000 -0.00047 -0.00086 -0.00133 -1.09087 D17 1.01672 0.00000 -0.00059 -0.00073 -0.00132 1.01540 D18 -1.08954 0.00000 -0.00047 -0.00086 -0.00133 -1.09087 D19 -3.13119 0.00000 -0.00053 -0.00076 -0.00129 -3.13248 D20 -0.97839 0.00000 -0.00086 -0.00006 -0.00092 -0.97931 D21 1.11869 0.00000 -0.00095 0.00008 -0.00087 1.11781 D22 -3.10946 0.00000 -0.00092 0.00008 -0.00084 -3.11029 D23 2.16419 -0.00001 -0.00096 -0.00024 -0.00120 2.16299 D24 -2.02193 0.00000 -0.00104 -0.00011 -0.00115 -2.02308 D25 0.03312 0.00000 -0.00101 -0.00010 -0.00111 0.03200 D26 3.13665 0.00000 0.00008 -0.00012 -0.00004 3.13661 D27 -0.00180 -0.00001 -0.00013 -0.00003 -0.00015 -0.00196 D28 -0.00596 0.00001 0.00018 0.00007 0.00025 -0.00571 D29 3.13877 0.00000 -0.00003 0.00016 0.00013 3.13890 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003784 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-4.127764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515285 -0.121115 -0.234251 2 1 0 -1.556986 -0.226174 -1.305126 3 6 0 -0.727808 1.063445 0.267485 4 1 0 -1.212523 1.980531 -0.057302 5 1 0 -0.715877 1.068102 1.352349 6 6 0 -2.129740 -0.997155 0.531225 7 1 0 -2.107022 -0.928172 1.603356 8 1 0 -2.679256 -1.821965 0.119321 9 6 0 1.515282 -0.121127 0.234257 10 1 0 1.556979 -0.226187 1.305132 11 6 0 0.727815 1.063439 -0.267480 12 1 0 1.212538 1.980521 0.057306 13 1 0 0.715884 1.068094 -1.352344 14 6 0 2.129734 -0.997171 -0.531218 15 1 0 2.107020 -0.928187 -1.603349 16 1 0 2.679243 -1.821984 -0.119312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508323 2.196305 0.000000 4 H 2.130701 2.558371 1.086960 0.000000 5 H 2.137893 3.073237 1.084940 1.751085 0.000000 6 C 1.315658 2.072352 2.506201 3.170846 2.634111 7 H 2.092437 3.042139 2.766464 3.466766 2.446099 8 H 2.091108 2.415593 3.486501 4.079396 3.705091 9 C 3.066568 3.437959 2.536882 3.455849 2.764501 10 H 3.437957 4.063277 2.821368 3.794203 2.615968 11 C 2.536882 2.821369 1.550815 2.156420 2.169819 12 H 3.455849 3.794203 2.156420 2.427767 2.495682 13 H 2.764501 2.615969 2.169819 2.495682 3.060278 14 C 3.760562 3.845162 3.612425 4.501332 3.988819 15 H 3.955615 3.742552 3.937368 4.676565 4.548633 16 H 4.527719 4.679573 4.481441 5.441398 4.695234 6 7 8 9 10 6 C 0.000000 7 H 1.074588 0.000000 8 H 1.073286 1.824467 0.000000 9 C 3.760559 3.955610 4.527716 0.000000 10 H 3.845156 3.742543 4.679567 1.076824 0.000000 11 C 3.612423 3.937365 4.481440 1.508323 2.196305 12 H 4.501331 4.676563 5.441397 2.130701 2.558372 13 H 3.988817 4.548631 4.695233 2.137893 3.073237 14 C 4.389978 4.744605 4.922385 1.315658 2.072352 15 H 4.744607 5.295386 5.164772 2.092437 3.042139 16 H 4.922384 5.164768 5.363810 2.091108 2.415593 11 12 13 14 15 11 C 0.000000 12 H 1.086960 0.000000 13 H 1.084940 1.751085 0.000000 14 C 2.506201 3.170845 2.634111 0.000000 15 H 2.766464 3.466764 2.446099 1.074588 0.000000 16 H 3.486501 4.079395 3.705091 1.073286 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459946 -0.109957 0.468527 2 1 0 1.333527 -0.215015 1.532732 3 6 0 0.760707 1.074605 -0.150275 4 1 0 1.188619 1.991690 0.246373 5 1 0 0.918717 1.079261 -1.223637 6 6 0 2.186632 -0.986000 -0.191344 7 1 0 2.331996 -0.917018 -1.253818 8 1 0 2.664904 -1.810812 0.301490 9 6 0 -1.459945 -0.109957 -0.468527 10 1 0 -1.333523 -0.215019 -1.532731 11 6 0 -0.760706 1.074605 0.150274 12 1 0 -1.188618 1.991689 -0.246375 13 1 0 -0.918716 1.079262 1.223636 14 6 0 -2.186634 -0.985998 0.191345 15 1 0 -2.332001 -0.917013 1.253818 16 1 0 -2.664906 -1.810810 -0.301489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443840 2.1866350 1.7839032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7371794100 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) = -231.691667022 A.U. after 8 cycles Convg = 0.8061D-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 0.000005350 0.000005663 0.000004618 2 1 -0.000000484 0.000000924 -0.000001274 3 6 -0.000004405 -0.000006955 0.000000335 4 1 0.000000414 -0.000001509 -0.000000462 5 1 -0.000003366 -0.000000690 0.000003245 6 6 0.000001023 0.000000884 -0.000000683 7 1 -0.000000808 -0.000000124 0.000001313 8 1 0.000000181 0.000001803 -0.000000458 9 6 -0.000005347 0.000005670 -0.000004623 10 1 0.000000495 0.000000931 0.000001277 11 6 0.000004405 -0.000006955 -0.000000342 12 1 -0.000000423 -0.000001512 0.000000469 13 1 0.000003372 -0.000000685 -0.000003245 14 6 -0.000001033 0.000000875 0.000000694 15 1 0.000000810 -0.000000122 -0.000001320 16 1 -0.000000185 0.000001800 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006955 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011105 RMS 0.000002414 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 9.55D-01 RLast= 5.39D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00391 0.00689 0.01738 0.02285 Eigenvalues --- 0.03191 0.03191 0.03443 0.04133 0.04140 Eigenvalues --- 0.04907 0.05426 0.05454 0.09235 0.10135 Eigenvalues --- 0.12763 0.13232 0.15608 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.21267 0.21963 Eigenvalues --- 0.22000 0.24092 0.31774 0.32420 0.33728 Eigenvalues --- 0.35411 0.35473 0.35493 0.35556 0.36409 Eigenvalues --- 0.36480 0.36737 0.36752 0.36979 0.37019 Eigenvalues --- 0.62760 0.632731000.000001000.000001000.00000 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 -0.03978. Iteration 1 RMS(Cart)= 0.00009652 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 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85032 -0.00001 0.00000 -0.00003 -0.00003 2.85029 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05405 R5 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R6 2.93062 0.00000 0.00000 0.00001 0.00001 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85032 -0.00001 0.00000 -0.00003 -0.00003 2.85029 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05405 R13 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A2 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A3 2.18123 0.00000 0.00000 0.00000 0.00000 2.18123 A4 1.90752 0.00000 0.00000 -0.00001 -0.00002 1.90751 A5 1.91956 0.00000 -0.00001 0.00000 0.00000 1.91956 A6 1.95551 0.00000 0.00001 -0.00001 0.00000 1.95550 A7 1.87556 0.00000 0.00000 -0.00001 0.00000 1.87555 A8 1.89177 0.00000 0.00000 0.00000 -0.00001 1.89177 A9 1.91199 0.00000 0.00000 0.00003 0.00003 1.91202 A10 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A11 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A12 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A14 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A15 2.18123 0.00000 0.00000 0.00000 0.00000 2.18123 A16 1.95551 0.00000 0.00001 -0.00001 0.00000 1.95550 A17 1.89177 0.00000 0.00000 0.00000 -0.00001 1.89177 A18 1.91199 0.00000 0.00000 0.00003 0.00003 1.91202 A19 1.90752 0.00000 0.00000 -0.00001 -0.00002 1.90751 A20 1.91956 0.00000 -0.00001 0.00000 0.00000 1.91956 A21 1.87556 0.00000 0.00000 -0.00001 0.00000 1.87555 A22 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11781 0.00000 0.00003 0.00004 0.00007 1.11788 D2 -3.11030 0.00000 0.00003 0.00003 0.00006 -3.11024 D3 -0.97931 0.00000 0.00004 0.00006 0.00010 -0.97921 D4 -2.02308 0.00000 0.00005 0.00006 0.00011 -2.02297 D5 0.03200 0.00000 0.00004 0.00005 0.00009 0.03209 D6 2.16299 0.00000 0.00005 0.00008 0.00013 2.16312 D7 3.13661 0.00000 0.00000 0.00002 0.00002 3.13664 D8 -0.00196 0.00000 0.00001 -0.00001 0.00000 -0.00196 D9 -0.00571 0.00000 -0.00001 0.00000 -0.00001 -0.00572 D10 3.13890 0.00000 -0.00001 -0.00003 -0.00004 3.13887 D11 -1.11991 0.00000 0.00005 -0.00011 -0.00005 -1.11996 D12 3.05701 0.00000 0.00005 -0.00008 -0.00003 3.05698 D13 1.01540 0.00000 0.00005 -0.00009 -0.00004 1.01536 D14 3.05701 0.00000 0.00005 -0.00008 -0.00003 3.05698 D15 0.95074 0.00000 0.00005 -0.00005 0.00000 0.95074 D16 -1.09087 0.00000 0.00005 -0.00006 -0.00001 -1.09088 D17 1.01540 0.00000 0.00005 -0.00009 -0.00004 1.01536 D18 -1.09087 0.00000 0.00005 -0.00006 -0.00001 -1.09088 D19 -3.13248 0.00000 0.00005 -0.00007 -0.00002 -3.13250 D20 -0.97931 0.00000 0.00004 0.00006 0.00010 -0.97921 D21 1.11781 0.00000 0.00003 0.00004 0.00007 1.11788 D22 -3.11029 0.00000 0.00003 0.00002 0.00006 -3.11024 D23 2.16299 0.00000 0.00005 0.00008 0.00013 2.16312 D24 -2.02308 0.00000 0.00005 0.00006 0.00011 -2.02297 D25 0.03200 0.00000 0.00004 0.00005 0.00009 0.03209 D26 3.13661 0.00000 0.00000 0.00002 0.00002 3.13664 D27 -0.00196 0.00000 0.00001 -0.00001 0.00000 -0.00196 D28 -0.00571 0.00000 -0.00001 0.00000 -0.00001 -0.00572 D29 3.13890 0.00000 -0.00001 -0.00003 -0.00004 3.13887 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.060151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3183 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7064 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9753 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.293 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9825 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0422 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.3906 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5489 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8617 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8389 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2992 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3183 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7064 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9753 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0422 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.3906 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5489 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.293 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9825 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8617 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8389 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2992 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0457 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2069 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1103 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.914 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8334 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.93 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.7148 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1121 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3271 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.846 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.1659 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 175.1537 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 58.178 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 175.1537 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 54.4732 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5025 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 58.178 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5025 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -179.4781 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1101 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0459 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2067 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9302 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9138 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8336 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7148 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -0.1121 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -0.3272 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 179.846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515285 -0.121115 -0.234251 2 1 0 -1.556986 -0.226174 -1.305126 3 6 0 -0.727808 1.063445 0.267485 4 1 0 -1.212523 1.980531 -0.057302 5 1 0 -0.715877 1.068102 1.352349 6 6 0 -2.129740 -0.997155 0.531225 7 1 0 -2.107022 -0.928172 1.603356 8 1 0 -2.679256 -1.821965 0.119321 9 6 0 1.515282 -0.121127 0.234257 10 1 0 1.556979 -0.226187 1.305132 11 6 0 0.727815 1.063439 -0.267480 12 1 0 1.212538 1.980521 0.057306 13 1 0 0.715884 1.068094 -1.352344 14 6 0 2.129734 -0.997171 -0.531218 15 1 0 2.107020 -0.928187 -1.603349 16 1 0 2.679243 -1.821984 -0.119312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508323 2.196305 0.000000 4 H 2.130701 2.558371 1.086960 0.000000 5 H 2.137893 3.073237 1.084940 1.751085 0.000000 6 C 1.315658 2.072352 2.506201 3.170846 2.634111 7 H 2.092437 3.042139 2.766464 3.466766 2.446099 8 H 2.091108 2.415593 3.486501 4.079396 3.705091 9 C 3.066568 3.437959 2.536882 3.455849 2.764501 10 H 3.437957 4.063277 2.821368 3.794203 2.615968 11 C 2.536882 2.821369 1.550815 2.156420 2.169819 12 H 3.455849 3.794203 2.156420 2.427767 2.495682 13 H 2.764501 2.615969 2.169819 2.495682 3.060278 14 C 3.760562 3.845162 3.612425 4.501332 3.988819 15 H 3.955615 3.742552 3.937368 4.676565 4.548633 16 H 4.527719 4.679573 4.481441 5.441398 4.695234 6 7 8 9 10 6 C 0.000000 7 H 1.074588 0.000000 8 H 1.073286 1.824467 0.000000 9 C 3.760559 3.955610 4.527716 0.000000 10 H 3.845156 3.742543 4.679567 1.076824 0.000000 11 C 3.612423 3.937365 4.481440 1.508323 2.196305 12 H 4.501331 4.676563 5.441397 2.130701 2.558372 13 H 3.988817 4.548631 4.695233 2.137893 3.073237 14 C 4.389978 4.744605 4.922385 1.315658 2.072352 15 H 4.744607 5.295386 5.164772 2.092437 3.042139 16 H 4.922384 5.164768 5.363810 2.091108 2.415593 11 12 13 14 15 11 C 0.000000 12 H 1.086960 0.000000 13 H 1.084940 1.751085 0.000000 14 C 2.506201 3.170845 2.634111 0.000000 15 H 2.766464 3.466764 2.446099 1.074588 0.000000 16 H 3.486501 4.079395 3.705091 1.073286 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459946 -0.109957 0.468527 2 1 0 1.333527 -0.215015 1.532732 3 6 0 0.760707 1.074605 -0.150275 4 1 0 1.188619 1.991690 0.246373 5 1 0 0.918717 1.079261 -1.223637 6 6 0 2.186632 -0.986000 -0.191344 7 1 0 2.331996 -0.917018 -1.253818 8 1 0 2.664904 -1.810812 0.301490 9 6 0 -1.459945 -0.109957 -0.468527 10 1 0 -1.333523 -0.215019 -1.532731 11 6 0 -0.760706 1.074605 0.150274 12 1 0 -1.188618 1.991689 -0.246375 13 1 0 -0.918716 1.079262 1.223636 14 6 0 -2.186634 -0.985998 0.191345 15 1 0 -2.332001 -0.917013 1.253818 16 1 0 -2.664906 -1.810810 -0.301489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443840 2.1866350 1.7839032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44019 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01702 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48702 1.62136 1.62820 1.65840 Alpha virt. eigenvalues -- 1.72967 1.76960 1.97845 2.18688 2.25558 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266724 0.398150 0.267092 -0.048812 -0.050527 0.549009 2 H 0.398150 0.461022 -0.041261 -0.000154 0.002267 -0.040205 3 C 0.267092 -0.041261 5.458625 0.387700 0.391219 -0.078344 4 H -0.048812 -0.000154 0.387700 0.503810 -0.023224 0.000533 5 H -0.050527 0.002267 0.391219 -0.023224 0.501013 0.001954 6 C 0.549009 -0.040205 -0.078344 0.000533 0.001954 5.187654 7 H -0.055069 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051144 -0.002165 0.002630 -0.000064 0.000056 0.396372 9 C 0.001761 0.000186 -0.090295 0.003922 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001945 0.000060 11 C -0.090295 -0.000404 0.248414 -0.045024 -0.041203 0.000847 12 H 0.003922 -0.000024 -0.045024 -0.001408 -0.001294 -0.000049 13 H -0.001258 0.001945 -0.041203 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000847 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055069 -0.051144 0.001761 0.000186 -0.090295 0.003922 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002630 -0.090295 -0.000404 0.248414 -0.045024 4 H 0.000080 -0.000064 0.003922 -0.000024 -0.045024 -0.001408 5 H 0.002358 0.000056 -0.001258 0.001945 -0.041203 -0.001294 6 C 0.399978 0.396372 0.000696 0.000060 0.000847 -0.000049 7 H 0.472003 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467186 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266724 0.398150 0.267092 -0.048812 10 H 0.000028 0.000001 0.398150 0.461022 -0.041261 -0.000154 11 C 0.000001 -0.000071 0.267092 -0.041261 5.458625 0.387700 12 H 0.000000 0.000001 -0.048812 -0.000154 0.387700 0.503810 13 H 0.000004 0.000001 -0.050527 0.002267 0.391219 -0.023224 14 C 0.000000 0.000004 0.549009 -0.040205 -0.078344 0.000533 15 H 0.000000 0.000000 -0.055069 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051144 -0.002165 0.002630 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001945 0.000060 0.000028 0.000001 3 C -0.041203 0.000847 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050527 0.549009 -0.055069 -0.051144 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391219 -0.078344 -0.001964 0.002630 12 H -0.023224 0.000533 0.000080 -0.000064 13 H 0.501013 0.001954 0.002358 0.000056 14 C 0.001954 5.187654 0.399978 0.396372 15 H 0.002358 0.399978 0.472003 -0.021818 16 H 0.000056 0.396372 -0.021818 0.467186 Mulliken atomic charges: 1 1 C -0.190469 2 H 0.218207 3 C -0.457964 4 H 0.224007 5 H 0.213698 6 C -0.418527 7 H 0.202044 8 H 0.209005 9 C -0.190469 10 H 0.218207 11 C -0.457964 12 H 0.224007 13 H 0.213698 14 C -0.418527 15 H 0.202044 16 H 0.209005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027738 2 H 0.000000 3 C -0.020259 4 H 0.000000 5 H 0.000000 6 C -0.007479 7 H 0.000000 8 H 0.000000 9 C 0.027738 10 H 0.000000 11 C -0.020259 12 H 0.000000 13 H 0.000000 14 C -0.007479 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7350 YY= -38.3903 ZZ= -36.3679 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9039 YY= 0.4407 ZZ= 2.4632 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2382 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2170 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8674 YYZ= 0.0000 XYZ= -0.3094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1612 YYYY= -250.3062 ZZZZ= -92.9474 XXXY= 0.0000 XXXZ= -8.4499 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2495 ZZZY= 0.0000 XXYY= -136.6642 XXZZ= -121.0232 YYZZ= -59.6723 XXYZ= 0.0000 YYXZ= 3.8716 ZZXY= 0.0000 N-N= 2.187371794100D+02 E-N=-9.757253491512D+02 KE= 2.312792290565D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Dec-2010|0||# opt rhf/3-21 g geom=connectivity||Title Card Required||0,1|C,-1.5152849559,-0.12111 46261,-0.2342506496|H,-1.5569855093,-0.226174066,-1.3051257806|C,-0.72 78083713,1.0634448386,0.2674845875|H,-1.2125232211,1.98053063,-0.05730 23297|H,-0.7158766631,1.0681016734,1.3523486247|C,-2.1297403847,-0.997 1553544,0.531224989|H,-2.1070223732,-0.9281721263,1.6033562192|H,-2.67 92558604,-1.8219651322,0.1193207553|C,1.5152823366,-0.1211265671,0.234 2566546|H,1.5569791575,-0.2261869401,1.3051318358|C,0.7278151975,1.063 4385582,-0.2674801024|H,1.2125375391,1.9805208552,0.0573055594|H,0.715 8835251,1.0680940408,-1.3523441452|C,2.1297343549,-0.9971707514,-0.531 2177663|H,2.1070197664,-0.9281868051,-1.6033490131|H,2.6792434618,-1.8 219842275,-0.1193124388||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 1667|RMSD=8.061e-009|RMSF=2.783e-006|Thermal=0.|Dipole=0.0000005,0.149 6537,-0.0000002|PG=C01 [X(C6H10)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 18:32:12 2010.