Entering Link 1 = C:\G03W\l1.exe PID= 2428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_frozen_coordinate s.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- Cope Rearrangement Tutorial Chair TS via frozen geometry -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10252 -0.48932 -0.46806 H 0.10253 -1.56489 -0.46806 C -1.06923 0.12625 -0.73316 H -2.04685 -0.38853 -0.46795 H -1.18643 1.23159 -0.46813 C 1.30041 0.18067 -0.34389 H 1.39156 1.23158 -0.468 H 2.2519 -0.38853 -0.46804 C 0.59848 1.05897 -2.63674 H 0.54625 2.13105 -2.5677 C 1.83223 0.4541 -2.46106 H 2.73183 1.04371 -2.35653 H 1.95845 -0.60526 -2.57545 C -0.58366 0.36474 -2.85125 H -0.59449 -0.70746 -2.91904 H -1.52512 0.87329 -2.92978 The following ModRedundant input section has been read: B 3 14 2.2000 F B 6 11 2.2000 F Iteration 1 RMS(Cart)= 0.00190290 RMS(Int)= 0.00262291 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00262290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00262290 Iteration 1 RMS(Cart)= 0.00119303 RMS(Int)= 0.00164421 Iteration 2 RMS(Cart)= 0.00074853 RMS(Int)= 0.00182656 Iteration 3 RMS(Cart)= 0.00047000 RMS(Int)= 0.00209235 Iteration 4 RMS(Cart)= 0.00029528 RMS(Int)= 0.00229891 Iteration 5 RMS(Cart)= 0.00018559 RMS(Int)= 0.00244008 Iteration 6 RMS(Cart)= 0.00011668 RMS(Int)= 0.00253244 Iteration 7 RMS(Cart)= 0.00007338 RMS(Int)= 0.00259172 Iteration 8 RMS(Cart)= 0.00004616 RMS(Int)= 0.00262941 Iteration 9 RMS(Cart)= 0.00002905 RMS(Int)= 0.00265326 Iteration 10 RMS(Cart)= 0.00001828 RMS(Int)= 0.00266831 Iteration 11 RMS(Cart)= 0.00001151 RMS(Int)= 0.00267778 Iteration 12 RMS(Cart)= 0.00000725 RMS(Int)= 0.00268374 Iteration 13 RMS(Cart)= 0.00000456 RMS(Int)= 0.00268749 Iteration 14 RMS(Cart)= 0.00000288 RMS(Int)= 0.00268985 Iteration 15 RMS(Cart)= 0.00000181 RMS(Int)= 0.00269133 Iteration 16 RMS(Cart)= 0.00000114 RMS(Int)= 0.00269226 Iteration 17 RMS(Cart)= 0.00000072 RMS(Int)= 0.00269284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3476 estimate D2E/DX2 ! ! R3 R(1,6) 1.378 estimate D2E/DX2 ! ! R4 R(1,9) 2.7123 estimate D2E/DX2 ! ! R5 R(1,14) 2.6276 estimate D2E/DX2 ! ! R6 R(1,15) 2.5575 estimate D2E/DX2 ! ! R7 R(3,4) 1.1363 estimate D2E/DX2 ! ! R8 R(3,5) 1.1403 estimate D2E/DX2 ! ! R9 R(3,9) 2.705 estimate D2E/DX2 ! ! R10 R(3,14) 2.2 Frozen ! ! R11 R(3,15) 2.3931 estimate D2E/DX2 ! ! R12 R(3,16) 2.3692 estimate D2E/DX2 ! ! R13 R(5,14) 2.6108 estimate D2E/DX2 ! ! R14 R(6,7) 1.0624 estimate D2E/DX2 ! ! R15 R(6,8) 1.1158 estimate D2E/DX2 ! ! R16 R(6,9) 2.5529 estimate D2E/DX2 ! ! R17 R(6,11) 2.2 Frozen ! ! R18 R(6,12) 2.6156 estimate D2E/DX2 ! ! R19 R(6,13) 2.4566 estimate D2E/DX2 ! ! R20 R(7,9) 2.3156 estimate D2E/DX2 ! ! R21 R(7,11) 2.1832 estimate D2E/DX2 ! ! R22 R(8,11) 2.2035 estimate D2E/DX2 ! ! R23 R(9,10) 1.0756 estimate D2E/DX2 ! ! R24 R(9,11) 1.3851 estimate D2E/DX2 ! ! R25 R(9,14) 1.3824 estimate D2E/DX2 ! ! R26 R(11,12) 1.081 estimate D2E/DX2 ! ! R27 R(11,13) 1.0726 estimate D2E/DX2 ! ! R28 R(14,15) 1.072 estimate D2E/DX2 ! ! R29 R(14,16) 1.0711 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.0208 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.0043 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.6135 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.6685 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.1306 estimate D2E/DX2 ! ! A6 A(4,3,5) 107.2581 estimate D2E/DX2 ! ! A7 A(1,6,7) 123.0475 estimate D2E/DX2 ! ! A8 A(1,6,8) 118.9066 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.7675 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.0309 estimate D2E/DX2 ! ! A11 A(10,9,14) 117.8297 estimate D2E/DX2 ! ! A12 A(11,9,14) 124.105 estimate D2E/DX2 ! ! A13 A(9,11,12) 121.0261 estimate D2E/DX2 ! ! A14 A(9,11,13) 121.4901 estimate D2E/DX2 ! ! A15 A(12,11,13) 116.8177 estimate D2E/DX2 ! ! A16 A(9,14,15) 121.2053 estimate D2E/DX2 ! ! A17 A(9,14,16) 121.4487 estimate D2E/DX2 ! ! A18 A(15,14,16) 117.2985 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 28.6384 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 163.7389 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -158.3475 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -23.247 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 171.5984 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 13.1374 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -1.2852 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -159.7461 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -6.009 estimate D2E/DX2 ! ! D10 D(10,9,11,13) -176.3566 estimate D2E/DX2 ! ! D11 D(14,9,11,12) 176.1718 estimate D2E/DX2 ! ! D12 D(14,9,11,13) 5.8243 estimate D2E/DX2 ! ! D13 D(10,9,14,15) -178.9223 estimate D2E/DX2 ! ! D14 D(10,9,14,16) -1.4966 estimate D2E/DX2 ! ! D15 D(11,9,14,15) -1.0991 estimate D2E/DX2 ! ! D16 D(11,9,14,16) 176.3266 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099606 -0.487829 -0.466586 2 1 0 0.098832 -1.563399 -0.464007 3 6 0 -1.072164 0.124618 -0.727073 4 1 0 -2.048262 -0.390444 -0.456831 5 1 0 -1.190219 1.229372 -0.470338 6 6 0 1.299056 0.179748 -0.346197 7 1 0 1.392114 1.230751 -0.470110 8 1 0 2.249297 -0.391656 -0.471267 9 6 0 0.598603 1.058131 -2.638605 10 1 0 0.545192 2.130029 -2.567619 11 6 0 1.832926 0.454826 -2.462636 12 1 0 2.731786 1.045779 -2.355848 13 1 0 1.960717 -0.603783 -2.578495 14 6 0 -0.578155 0.366387 -2.857212 15 1 0 -0.589938 -0.703705 -2.919900 16 1 0 -1.519002 0.873132 -2.930104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075573 0.000000 3 C 1.347587 2.071193 0.000000 4 H 2.150096 2.446607 1.136260 0.000000 5 H 2.147660 3.075917 1.140321 1.833091 0.000000 6 C 1.377982 2.119665 2.402247 3.397337 2.704369 7 H 2.150374 3.078943 2.713343 3.803240 2.582333 8 H 2.151847 2.448987 3.371066 4.297584 3.802368 9 C 2.712315 3.442537 2.704970 3.723493 2.816130 10 H 3.386158 4.273854 3.166247 4.187387 2.867302 11 C 2.806637 3.327887 3.400112 4.449871 3.702510 12 H 3.584639 4.161648 4.239278 5.340211 4.355569 13 H 2.817328 2.976330 3.627216 4.540802 4.211078 14 C 2.627572 3.147986 2.199997 2.914761 2.610849 15 H 2.557503 2.691633 2.393147 2.879505 3.177654 16 H 3.246694 3.825664 2.369236 2.827334 2.507081 6 7 8 9 10 6 C 0.000000 7 H 1.062366 0.000000 8 H 1.115842 1.834930 0.000000 9 C 2.552905 2.315562 3.086102 0.000000 10 H 3.050676 2.434240 3.695614 1.075573 0.000000 11 C 2.199999 2.183239 2.203508 1.385097 2.115558 12 H 2.615611 2.320548 2.418813 2.151877 2.449824 13 H 2.456597 2.852036 2.137448 2.149633 3.078564 14 C 3.140693 3.213618 3.776486 1.382411 2.110973 15 H 3.312512 3.697583 3.762238 2.143787 3.072893 16 H 3.885718 3.828062 4.673932 2.145564 2.443784 11 12 13 14 15 11 C 0.000000 12 H 1.081008 0.000000 13 H 1.072570 1.834441 0.000000 14 C 2.444754 3.415941 2.732176 0.000000 15 H 2.724253 3.796406 2.575341 1.071991 0.000000 16 H 3.410121 4.292875 3.796492 1.071119 1.830213 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 -1.078122 -0.801003 -0.315596 2 1 0 -1.372546 -1.048221 -1.320113 3 6 0 -1.634129 0.297327 0.232598 4 1 0 -2.669434 0.628494 -0.098395 5 1 0 -1.577176 0.443507 1.362076 6 6 0 -0.069089 -1.524482 0.282120 7 1 0 0.361013 -1.256638 1.215873 8 1 0 0.564102 -2.191093 -0.350179 9 6 0 1.025021 0.781362 0.339815 10 1 0 1.233464 1.010665 1.369781 11 6 0 1.681374 -0.295459 -0.233029 12 1 0 2.452196 -0.828783 0.305468 13 1 0 1.559397 -0.538521 -1.270549 14 6 0 0.085622 1.554805 -0.316214 15 1 0 -0.176254 1.362891 -1.337857 16 1 0 -0.438827 2.342403 0.185721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7193652 3.8024323 2.4461967 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 230.8124288643 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) = -231.555802128 A.U. after 14 cycles Convg = 0.9535D-08 -V/T = 2.0019 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 -- -11.18552 -11.18049 -11.17047 -11.16312 -11.16040 Alpha occ. eigenvalues -- -11.14848 -1.10472 -1.03915 -0.95127 -0.87325 Alpha occ. eigenvalues -- -0.76486 -0.74807 -0.65620 -0.63155 -0.61509 Alpha occ. eigenvalues -- -0.58532 -0.53559 -0.51589 -0.50383 -0.48742 Alpha occ. eigenvalues -- -0.47154 -0.30856 -0.28161 Alpha virt. eigenvalues -- 0.12681 0.18795 0.26871 0.27277 0.28359 Alpha virt. eigenvalues -- 0.30235 0.32251 0.32873 0.36439 0.37203 Alpha virt. eigenvalues -- 0.37463 0.39123 0.42531 0.53844 0.55858 Alpha virt. eigenvalues -- 0.58570 0.61638 0.87705 0.88589 0.91590 Alpha virt. eigenvalues -- 0.96015 0.96710 1.00919 1.05069 1.06503 Alpha virt. eigenvalues -- 1.08509 1.11733 1.12126 1.14498 1.18779 Alpha virt. eigenvalues -- 1.21542 1.28367 1.30334 1.30766 1.32810 Alpha virt. eigenvalues -- 1.35317 1.36922 1.37313 1.40838 1.42675 Alpha virt. eigenvalues -- 1.47228 1.51457 1.58833 1.60250 1.66017 Alpha virt. eigenvalues -- 1.75376 1.85260 2.09826 2.15905 2.23505 Alpha virt. eigenvalues -- 2.71886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.322184 0.406389 0.397359 -0.045890 -0.056695 0.482367 2 H 0.406389 0.457681 -0.045543 -0.003317 0.002456 -0.036033 3 C 0.397359 -0.045543 5.367668 0.386884 0.394740 -0.107640 4 H -0.045890 -0.003317 0.386884 0.494136 -0.030263 0.003149 5 H -0.056695 0.002456 0.394740 -0.030263 0.506451 0.000116 6 C 0.482367 -0.036033 -0.107640 0.003149 0.000116 5.380034 7 H -0.049682 0.001914 0.001668 -0.000038 0.001726 0.407635 8 H -0.051202 -0.002107 0.003439 -0.000066 0.000052 0.385516 9 C -0.065245 0.000317 -0.040267 0.000433 -0.003816 -0.068371 10 H 0.000632 0.000004 0.000095 -0.000004 0.000464 0.000223 11 C -0.032012 0.000129 -0.009142 0.000026 0.000200 0.022873 12 H 0.000784 -0.000003 0.000018 0.000000 -0.000002 -0.005722 13 H -0.001388 0.000402 0.000184 0.000000 0.000005 -0.011742 14 C -0.059148 0.000355 0.088251 -0.002562 -0.012634 -0.025394 15 H -0.004929 0.000532 -0.015082 -0.000152 0.000715 0.000766 16 H 0.000486 -0.000011 -0.008337 -0.000242 -0.000689 0.000261 7 8 9 10 11 12 1 C -0.049682 -0.051202 -0.065245 0.000632 -0.032012 0.000784 2 H 0.001914 -0.002107 0.000317 0.000004 0.000129 -0.000003 3 C 0.001668 0.003439 -0.040267 0.000095 -0.009142 0.000018 4 H -0.000038 -0.000066 0.000433 -0.000004 0.000026 0.000000 5 H 0.001726 0.000052 -0.003816 0.000464 0.000200 -0.000002 6 C 0.407635 0.385516 -0.068371 0.000223 0.022873 -0.005722 7 H 0.467969 -0.025517 -0.013510 0.000795 -0.024134 -0.000658 8 H -0.025517 0.494515 0.000435 -0.000004 -0.007264 -0.001125 9 C -0.013510 0.000435 5.337516 0.404485 0.455146 -0.046040 10 H 0.000795 -0.000004 0.404485 0.447516 -0.039940 -0.001275 11 C -0.024134 -0.007264 0.455146 -0.039940 5.371170 0.390131 12 H -0.000658 -0.001125 -0.046040 -0.001275 0.390131 0.453432 13 H 0.001486 -0.003209 -0.048282 0.001768 0.396418 -0.020325 14 C 0.000593 0.000280 0.442645 -0.036590 -0.095684 0.002343 15 H 0.000041 -0.000009 -0.052576 0.001858 0.001634 0.000003 16 H -0.000008 -0.000001 -0.046722 -0.001357 0.002458 -0.000046 13 14 15 16 1 C -0.001388 -0.059148 -0.004929 0.000486 2 H 0.000402 0.000355 0.000532 -0.000011 3 C 0.000184 0.088251 -0.015082 -0.008337 4 H 0.000000 -0.002562 -0.000152 -0.000242 5 H 0.000005 -0.012634 0.000715 -0.000689 6 C -0.011742 -0.025394 0.000766 0.000261 7 H 0.001486 0.000593 0.000041 -0.000008 8 H -0.003209 0.000280 -0.000009 -0.000001 9 C -0.048282 0.442645 -0.052576 -0.046722 10 H 0.001768 -0.036590 0.001858 -0.001357 11 C 0.396418 -0.095684 0.001634 0.002458 12 H -0.020325 0.002343 0.000003 -0.000046 13 H 0.445644 0.001688 0.001378 0.000006 14 C 0.001688 5.328874 0.400733 0.391670 15 H 0.001378 0.400733 0.454609 -0.019047 16 H 0.000006 0.391670 -0.019047 0.444880 Mulliken atomic charges: 1 1 C -0.244009 2 H 0.216835 3 C -0.414293 4 H 0.197907 5 H 0.197172 6 C -0.428037 7 H 0.229719 8 H 0.206266 9 C -0.256147 10 H 0.221330 11 C -0.432008 12 H 0.228487 13 H 0.235969 14 C -0.425419 15 H 0.229526 16 H 0.236700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027174 2 H 0.000000 3 C -0.019213 4 H 0.000000 5 H 0.000000 6 C 0.007948 7 H 0.000000 8 H 0.000000 9 C -0.034816 10 H 0.000000 11 C 0.032448 12 H 0.000000 13 H 0.000000 14 C 0.040807 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 575.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3513 Y= 0.1530 Z= -0.1154 Tot= 0.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2789 YY= -42.4070 ZZ= -36.8396 XY= -5.2461 XZ= 1.4611 YZ= 2.3110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2296 YY= -2.8985 ZZ= 2.6689 XY= -5.2461 XZ= 1.4611 YZ= 2.3110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0992 YYY= 4.5720 ZZZ= -0.5949 XYY= 1.4433 XXY= -2.0593 XXZ= 0.7191 XZZ= 0.8063 YZZ= 0.2270 YYZ= -0.9831 XYZ= -0.3639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.7442 YYYY= -334.7651 ZZZZ= -90.6375 XXXY= -24.3196 XXXZ= 8.7605 YYYX= -20.5573 YYYZ= 12.3367 ZZZX= 2.9761 ZZZY= 4.7614 XXYY= -122.8076 XXZZ= -77.6382 YYZZ= -68.8424 XXYZ= 3.3362 YYXZ= 2.3953 ZZXY= -2.2680 N-N= 2.308124288643D+02 E-N=-9.996964250975D+02 KE= 2.311247332794D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039932199 -0.016037031 0.041683175 2 1 0.004016379 -0.000727072 0.000866285 3 6 -0.060391673 0.048893993 0.024060096 4 1 0.029844422 0.008438567 -0.027054838 5 1 0.009086373 -0.035514070 -0.013487085 6 6 0.026047531 -0.034141598 -0.040580704 7 1 -0.003349692 0.006567409 0.031622255 8 1 -0.019989843 0.012971292 0.031047698 9 6 0.015614597 0.000534993 -0.055926388 10 1 0.000524641 -0.000049096 0.001033018 11 6 -0.027588713 0.006522102 0.003959289 12 1 -0.005374076 -0.003542283 -0.000234195 13 1 0.000375742 0.002911038 -0.011576575 14 6 -0.011341704 -0.000719235 0.048529815 15 1 0.001285954 0.002478473 -0.017401182 16 1 0.001307861 0.001412518 -0.016540664 ------------------------------------------------------------------- Cartesian Forces: Max 0.060391673 RMS 0.023703381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037169645 RMS 0.012363026 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02006 0.02084 0.02192 0.02257 0.02305 Eigenvalues --- 0.02401 0.02454 0.02496 0.02616 0.02676 Eigenvalues --- 0.02813 0.02973 0.03094 0.04053 0.11590 Eigenvalues --- 0.13535 0.15339 0.15844 0.15935 0.15950 Eigenvalues --- 0.15967 0.15987 0.15995 0.16000 0.16110 Eigenvalues --- 0.17019 0.27306 0.29971 0.31434 0.32181 Eigenvalues --- 0.34806 0.34942 0.36026 0.36535 0.36535 Eigenvalues --- 0.37867 0.43811 0.44680 0.46432 0.51610 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=-4.98949871D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04395072 RMS(Int)= 0.00165675 Iteration 2 RMS(Cart)= 0.00167785 RMS(Int)= 0.00039813 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00039812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039812 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00002635 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00002916 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00003352 Iteration 4 RMS(Cart)= 0.00000477 RMS(Int)= 0.00003713 Iteration 5 RMS(Cart)= 0.00000314 RMS(Int)= 0.00003974 Iteration 6 RMS(Cart)= 0.00000207 RMS(Int)= 0.00004154 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00004276 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00004358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 0.00073 0.00000 0.00079 0.00079 2.03333 R2 2.54657 0.03717 0.00000 0.02725 0.02716 2.57373 R3 2.60401 -0.01804 0.00000 -0.01511 -0.01520 2.58881 R4 5.12553 0.00715 0.00000 0.05556 0.05562 5.18116 R5 4.96539 0.00872 0.00000 0.05041 0.05056 5.01595 R6 4.83298 0.00596 0.00000 0.05478 0.05476 4.88774 R7 2.14722 -0.03590 0.00000 -0.04642 -0.04642 2.10080 R8 2.15489 -0.03414 0.00000 -0.04826 -0.04826 2.10663 R9 5.11165 -0.00530 0.00000 0.00903 0.00905 5.12070 R10 4.15739 -0.01053 0.00000 0.00000 0.00000 4.15739 R11 4.52239 -0.00004 0.00000 0.01465 0.01448 4.53687 R12 4.47721 0.00653 0.00000 0.07769 0.07745 4.55466 R13 4.93379 -0.00772 0.00000 -0.01778 -0.01778 4.91601 R14 2.00758 -0.00115 0.00000 -0.00059 -0.00048 2.00710 R15 2.10864 -0.03099 0.00000 -0.03858 -0.03847 2.07017 R16 4.82429 0.01452 0.00000 0.07150 0.07134 4.89563 R17 4.15740 -0.00399 0.00000 0.00000 0.00001 4.15741 R18 4.94279 -0.00742 0.00000 -0.01758 -0.01786 4.92493 R19 4.64230 -0.00196 0.00000 0.02566 0.02578 4.66808 R20 4.37578 0.01435 0.00000 0.09601 0.09637 4.47215 R21 4.12572 0.01647 0.00000 0.07662 0.07619 4.20192 R22 4.16403 0.01500 0.00000 0.09574 0.09537 4.25940 R23 2.03254 -0.00001 0.00000 -0.00001 -0.00001 2.03253 R24 2.61745 -0.02695 0.00000 -0.02353 -0.02358 2.59387 R25 2.61238 -0.00182 0.00000 -0.00552 -0.00546 2.60692 R26 2.04281 -0.00227 0.00000 -0.00548 -0.00532 2.03749 R27 2.02686 -0.00071 0.00000 -0.00366 -0.00372 2.02315 R28 2.02577 -0.00231 0.00000 -0.00390 -0.00383 2.02194 R29 2.02412 -0.00183 0.00000 -0.00452 -0.00442 2.01970 A1 2.04240 0.00985 0.00000 0.01797 0.01790 2.06030 A2 2.07702 -0.00028 0.00000 -0.00295 -0.00301 2.07401 A3 2.15746 -0.01010 0.00000 -0.01760 -0.01774 2.13972 A4 2.08861 0.00693 0.00000 0.02569 0.02463 2.11324 A5 2.07922 -0.00374 0.00000 0.00518 0.00411 2.08333 A6 1.87201 0.00621 0.00000 0.02749 0.02618 1.89819 A7 2.14758 -0.00867 0.00000 -0.01728 -0.01842 2.12916 A8 2.07531 0.01365 0.00000 0.03632 0.03552 2.11083 A9 2.00307 -0.00013 0.00000 0.00628 0.00550 2.00857 A10 2.06003 0.00297 0.00000 0.00547 0.00534 2.06537 A11 2.05652 0.00425 0.00000 0.00834 0.00822 2.06473 A12 2.16604 -0.00737 0.00000 -0.01477 -0.01490 2.15114 A13 2.11230 -0.00002 0.00000 0.00019 -0.00025 2.11206 A14 2.12040 -0.00297 0.00000 -0.00816 -0.00855 2.11185 A15 2.03885 0.00065 0.00000 0.00058 0.00018 2.03904 A16 2.11543 -0.00180 0.00000 -0.00647 -0.00708 2.10836 A17 2.11968 0.00218 0.00000 0.00721 0.00657 2.12625 A18 2.04725 0.00035 0.00000 0.00173 0.00113 2.04837 D1 0.49983 -0.01449 0.00000 -0.07584 -0.07615 0.42368 D2 2.85778 0.00090 0.00000 0.01520 0.01554 2.87333 D3 -2.76369 -0.01954 0.00000 -0.10072 -0.10107 -2.86475 D4 -0.40574 -0.00415 0.00000 -0.00968 -0.00937 -0.41511 D5 2.99496 0.00103 0.00000 0.00964 0.00994 3.00490 D6 0.22929 -0.01447 0.00000 -0.07223 -0.07250 0.15679 D7 -0.02243 0.00553 0.00000 0.03364 0.03368 0.01125 D8 -2.78810 -0.00998 0.00000 -0.04823 -0.04876 -2.83686 D9 -0.10488 -0.00751 0.00000 -0.02494 -0.02501 -0.12989 D10 -3.07800 0.00922 0.00000 0.02816 0.02813 -3.04988 D11 3.07478 -0.00262 0.00000 0.00535 0.00509 3.07987 D12 0.10165 0.01411 0.00000 0.05845 0.05823 0.15988 D13 -3.12278 -0.00808 0.00000 -0.02635 -0.02658 3.13383 D14 -0.02612 0.01160 0.00000 0.04061 0.04072 0.01460 D15 -0.01918 -0.01299 0.00000 -0.05664 -0.05672 -0.07591 D16 3.07748 0.00669 0.00000 0.01032 0.01058 3.08806 Item Value Threshold Converged? Maximum Force 0.036018 0.000450 NO RMS Force 0.012336 0.000300 NO Maximum Displacement 0.173070 0.001800 NO RMS Displacement 0.044236 0.001200 NO Predicted change in Energy=-1.978970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127492 -0.498206 -0.449130 2 1 0 0.142953 -1.573906 -0.468861 3 6 0 -1.051955 0.130210 -0.711664 4 1 0 -2.024462 -0.383058 -0.548416 5 1 0 -1.167127 1.207880 -0.450697 6 6 0 1.313266 0.177477 -0.330281 7 1 0 1.371366 1.233522 -0.427644 8 1 0 2.271239 -0.348965 -0.402629 9 6 0 0.590040 1.063022 -2.654988 10 1 0 0.554083 2.136199 -2.592966 11 6 0 1.797149 0.439246 -2.460388 12 1 0 2.708220 1.008509 -2.368801 13 1 0 1.899403 -0.618017 -2.594288 14 6 0 -0.592266 0.379119 -2.848652 15 1 0 -0.601901 -0.688192 -2.923350 16 1 0 -1.527114 0.887120 -2.950073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.361957 2.095416 0.000000 4 H 2.157318 2.474294 1.111694 0.000000 5 H 2.141674 3.074893 1.114782 1.809878 0.000000 6 C 1.369939 2.110967 2.396239 3.391491 2.688602 7 H 2.132268 3.064694 2.677770 3.762920 2.538727 8 H 2.149438 2.456515 3.371755 4.298309 3.774710 9 C 2.741750 3.454334 2.709759 3.655737 2.822679 10 H 3.423172 4.294849 3.184753 4.144362 2.900631 11 C 2.777000 3.279531 3.357221 4.351612 3.662866 12 H 3.551828 4.105999 4.201955 5.258187 4.328646 13 H 2.784910 2.918266 3.579753 4.431423 4.163230 14 C 2.654328 3.165163 2.199998 2.814816 2.601441 15 H 2.586479 2.713634 2.400810 2.785157 3.166793 16 H 3.303266 3.873265 2.410221 2.762004 2.545458 6 7 8 9 10 6 C 0.000000 7 H 1.062114 0.000000 8 H 1.095485 1.820621 0.000000 9 C 2.590657 2.366559 3.145354 0.000000 10 H 3.087506 2.484230 3.731252 1.075569 0.000000 11 C 2.200004 2.223558 2.253976 1.372617 2.107710 12 H 2.606160 2.367677 2.428892 2.138120 2.441770 13 H 2.470242 2.898510 2.239200 2.131668 3.065224 14 C 3.164476 3.232203 3.835726 1.379520 2.113485 15 H 3.337852 3.716896 3.837191 2.135297 3.069632 16 H 3.928697 3.857957 4.737601 2.144845 2.453386 11 12 13 14 15 11 C 0.000000 12 H 1.078192 0.000000 13 H 1.070603 1.830468 0.000000 14 C 2.421501 3.394052 2.695811 0.000000 15 H 2.690890 3.760746 2.523832 1.069966 0.000000 16 H 3.389854 4.276758 3.759394 1.068781 1.827114 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 -1.130125 -0.742848 -0.323502 2 1 0 -1.415757 -0.962862 -1.337290 3 6 0 -1.597133 0.406594 0.238293 4 1 0 -2.528789 0.888243 -0.130349 5 1 0 -1.539094 0.537589 1.343829 6 6 0 -0.189072 -1.531771 0.283749 7 1 0 0.219160 -1.290427 1.234110 8 1 0 0.373613 -2.278280 -0.287387 9 6 0 1.092662 0.718906 0.339586 10 1 0 1.335472 0.924883 1.366945 11 6 0 1.624965 -0.404095 -0.243164 12 1 0 2.362241 -1.000086 0.270369 13 1 0 1.480168 -0.606343 -1.284471 14 6 0 0.200904 1.553529 -0.301701 15 1 0 -0.063594 1.389865 -1.325460 16 1 0 -0.236617 2.395524 0.190145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6712819 3.8371429 2.4484297 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 231.0226380813 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) = -231.575382875 A.U. after 14 cycles Convg = 0.5811D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022053362 -0.012783389 0.036349249 2 1 0.001549788 -0.000071097 0.000713004 3 6 -0.038987974 0.032164783 0.008976389 4 1 0.021855858 0.003648041 -0.017042477 5 1 0.007784718 -0.023042933 -0.009641053 6 6 0.021182627 -0.020802505 -0.038407656 7 1 -0.002332651 0.006812889 0.028298165 8 1 -0.012492467 0.005494736 0.025520202 9 6 0.009601456 0.004543434 -0.048675365 10 1 -0.000128246 -0.000022205 0.000790989 11 6 -0.015788275 0.004349244 0.004154484 12 1 -0.003290182 -0.002593406 0.000220613 13 1 0.001359846 0.000934398 -0.008761379 14 6 -0.012853364 -0.001351881 0.048021514 15 1 0.000664583 0.000756360 -0.016077550 16 1 -0.000179080 0.001963531 -0.014439127 ------------------------------------------------------------------- Cartesian Forces: Max 0.048675365 RMS 0.018218676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023306356 RMS 0.008395852 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.89D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41445. Iteration 1 RMS(Cart)= 0.06165000 RMS(Int)= 0.00341482 Iteration 2 RMS(Cart)= 0.00324436 RMS(Int)= 0.00139245 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00139242 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139242 Iteration 1 RMS(Cart)= 0.00007620 RMS(Int)= 0.00012513 Iteration 2 RMS(Cart)= 0.00005044 RMS(Int)= 0.00013843 Iteration 3 RMS(Cart)= 0.00003339 RMS(Int)= 0.00015917 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00017638 Iteration 5 RMS(Cart)= 0.00001463 RMS(Int)= 0.00018886 Iteration 6 RMS(Cart)= 0.00000968 RMS(Int)= 0.00019751 Iteration 7 RMS(Cart)= 0.00000641 RMS(Int)= 0.00020339 Iteration 8 RMS(Cart)= 0.00000424 RMS(Int)= 0.00020733 Iteration 9 RMS(Cart)= 0.00000281 RMS(Int)= 0.00020996 Iteration 10 RMS(Cart)= 0.00000186 RMS(Int)= 0.00021172 Iteration 11 RMS(Cart)= 0.00000123 RMS(Int)= 0.00021288 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00021365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00008 0.00112 0.00000 0.00112 2.03445 R2 2.57373 0.02178 0.03841 0.00000 0.03809 2.61182 R3 2.58881 -0.00925 -0.02150 0.00000 -0.02164 2.56717 R4 5.18116 0.00709 0.07868 0.00000 0.07875 5.25990 R5 5.01595 0.00517 0.07152 0.00000 0.07216 5.08811 R6 4.88774 0.00579 0.07745 0.00000 0.07747 4.96521 R7 2.10080 -0.02331 -0.06566 0.00000 -0.06566 2.03514 R8 2.10663 -0.02119 -0.06826 0.00000 -0.06832 2.03831 R9 5.12070 -0.00408 0.01280 0.00000 0.01284 5.13355 R10 4.15739 -0.01079 0.00000 0.00000 0.00000 4.15739 R11 4.53687 -0.00045 0.02048 0.00000 0.01974 4.55661 R12 4.55466 0.00566 0.10955 0.00000 0.10873 4.66338 R13 4.91601 -0.00758 -0.02515 0.00000 -0.02504 4.89097 R14 2.00710 0.00103 -0.00068 0.00000 -0.00014 2.00696 R15 2.07017 -0.01898 -0.05441 0.00000 -0.05378 2.01638 R16 4.89563 0.00995 0.10091 0.00000 0.10031 4.99594 R17 4.15741 -0.00388 0.00001 0.00000 0.00000 4.15740 R18 4.92493 -0.00444 -0.02526 0.00000 -0.02636 4.89857 R19 4.66808 -0.00171 0.03647 0.00000 0.03688 4.70496 R20 4.47215 0.01290 0.13631 0.00000 0.13768 4.60983 R21 4.20192 0.01142 0.10777 0.00000 0.10594 4.30786 R22 4.25940 0.01278 0.13490 0.00000 0.13306 4.39246 R23 2.03253 0.00003 -0.00001 0.00000 -0.00001 2.03252 R24 2.59387 -0.01233 -0.03336 0.00000 -0.03366 2.56021 R25 2.60692 0.00299 -0.00773 0.00000 -0.00763 2.59929 R26 2.03749 -0.00167 -0.00753 0.00000 -0.00693 2.03056 R27 2.02315 0.00108 -0.00526 0.00000 -0.00545 2.01770 R28 2.02194 -0.00028 -0.00541 0.00000 -0.00511 2.01683 R29 2.01970 0.00014 -0.00625 0.00000 -0.00588 2.01383 A1 2.06030 0.00557 0.02532 0.00000 0.02508 2.08539 A2 2.07401 0.00065 -0.00426 0.00000 -0.00448 2.06952 A3 2.13972 -0.00679 -0.02510 0.00000 -0.02552 2.11420 A4 2.11324 0.00095 0.03484 0.00000 0.03107 2.14431 A5 2.08333 -0.00371 0.00581 0.00000 0.00203 2.08536 A6 1.89819 0.00702 0.03703 0.00000 0.03269 1.93088 A7 2.12916 -0.00563 -0.02606 0.00000 -0.03004 2.09912 A8 2.11083 0.00800 0.05024 0.00000 0.04738 2.15821 A9 2.00857 0.00146 0.00777 0.00000 0.00515 2.01372 A10 2.06537 0.00197 0.00756 0.00000 0.00717 2.07254 A11 2.06473 0.00181 0.01162 0.00000 0.01129 2.07602 A12 2.15114 -0.00406 -0.02108 0.00000 -0.02167 2.12947 A13 2.11206 0.00000 -0.00035 0.00000 -0.00196 2.11009 A14 2.11185 -0.00183 -0.01209 0.00000 -0.01335 2.09850 A15 2.03904 -0.00032 0.00026 0.00000 -0.00112 2.03792 A16 2.10836 -0.00173 -0.01001 0.00000 -0.01219 2.09616 A17 2.12625 0.00108 0.00929 0.00000 0.00706 2.13330 A18 2.04837 0.00032 0.00160 0.00000 -0.00045 2.04793 D1 0.42368 -0.00974 -0.10771 0.00000 -0.10863 0.31505 D2 2.87333 -0.00027 0.02198 0.00000 0.02294 2.89627 D3 -2.86475 -0.01420 -0.14295 0.00000 -0.14384 -3.00859 D4 -0.41511 -0.00473 -0.01326 0.00000 -0.01226 -0.42737 D5 3.00490 0.00329 0.01406 0.00000 0.01522 3.02012 D6 0.15679 -0.01280 -0.10255 0.00000 -0.10363 0.05316 D7 0.01125 0.00740 0.04764 0.00000 0.04771 0.05897 D8 -2.83686 -0.00870 -0.06897 0.00000 -0.07114 -2.90800 D9 -0.12989 -0.00513 -0.03537 0.00000 -0.03566 -0.16555 D10 -3.04988 0.00658 0.03978 0.00000 0.03964 -3.01023 D11 3.07987 -0.00032 0.00720 0.00000 0.00624 3.08611 D12 0.15988 0.01140 0.08236 0.00000 0.08154 0.24142 D13 3.13383 -0.00733 -0.03759 0.00000 -0.03831 3.09551 D14 0.01460 0.01032 0.05760 0.00000 0.05787 0.07247 D15 -0.07591 -0.01213 -0.08023 0.00000 -0.08045 -0.15635 D16 3.08806 0.00551 0.01496 0.00000 0.01573 3.10379 Item Value Threshold Converged? Maximum Force 0.023306 0.000450 NO RMS Force 0.008179 0.000300 NO Maximum Displacement 0.235410 0.001800 NO RMS Displacement 0.062366 0.001200 NO Predicted change in Energy=-1.740538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167004 -0.514593 -0.426111 2 1 0 0.206307 -1.589231 -0.477494 3 6 0 -1.023154 0.136048 -0.691506 4 1 0 -1.977985 -0.361718 -0.672990 5 1 0 -1.131113 1.175371 -0.423935 6 6 0 1.332470 0.173341 -0.308094 7 1 0 1.336393 1.233800 -0.365902 8 1 0 2.294455 -0.288309 -0.309966 9 6 0 0.577641 1.068428 -2.678412 10 1 0 0.566415 2.142875 -2.630712 11 6 0 1.745173 0.418430 -2.455098 12 1 0 2.672017 0.957448 -2.384233 13 1 0 1.812681 -0.635332 -2.613378 14 6 0 -0.612092 0.396603 -2.836995 15 1 0 -0.618260 -0.666677 -2.928880 16 1 0 -1.537566 0.905476 -2.979121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076584 0.000000 3 C 1.382115 2.129310 0.000000 4 H 2.164554 2.513192 1.076947 0.000000 5 H 2.130983 3.071576 1.078630 1.772530 0.000000 6 C 1.358489 2.098476 2.386914 3.373210 2.662090 7 H 2.104275 3.042869 2.622697 3.691217 2.468880 8 H 2.142602 2.465933 3.366330 4.288463 3.726911 9 C 2.783421 3.470602 2.716555 3.549402 2.830891 10 H 3.475907 4.323729 3.211636 4.071809 2.947461 11 C 2.734581 3.210876 3.294485 4.200767 3.601611 12 H 3.503746 4.025041 4.146603 5.127482 4.284164 13 H 2.739884 2.837668 3.511492 4.267214 4.091238 14 C 2.692514 3.190699 2.199997 2.669014 2.588189 15 H 2.627474 2.745962 2.411255 2.651583 3.151334 16 H 3.382308 3.939897 2.467757 2.667956 2.601350 6 7 8 9 10 6 C 0.000000 7 H 1.062040 0.000000 8 H 1.067024 1.799396 0.000000 9 C 2.643739 2.439417 3.224550 0.000000 10 H 3.140136 2.559033 3.779238 1.075564 0.000000 11 C 2.200004 2.279620 2.324388 1.354806 2.096192 12 H 2.592212 2.435965 2.448887 2.117846 2.428899 13 H 2.489757 2.961697 2.378705 2.105315 3.044981 14 C 3.197891 3.256347 3.911904 1.375485 2.116812 15 H 3.373351 3.741836 3.935198 2.122145 3.063648 16 H 3.988422 3.898250 4.820155 2.142680 2.465620 11 12 13 14 15 11 C 0.000000 12 H 1.074524 0.000000 13 H 1.067719 1.824256 0.000000 14 C 2.388100 3.362278 2.644696 0.000000 15 H 2.643434 3.709494 2.451530 1.067261 0.000000 16 H 3.359790 4.251727 3.705673 1.065670 1.821898 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 1.252295 -0.544843 0.336126 2 1 0 1.536450 -0.706939 1.361803 3 6 0 1.476607 0.688918 -0.245045 4 1 0 2.164635 1.410340 0.162367 5 1 0 1.409215 0.791043 -1.316712 6 6 0 0.496252 -1.487004 -0.285343 7 1 0 0.108305 -1.306451 -1.257364 8 1 0 0.125661 -2.362207 0.199655 9 6 0 -1.232600 0.512399 -0.338390 10 1 0 -1.534667 0.652766 -1.361077 11 6 0 -1.477741 -0.680318 0.255607 12 1 0 -2.094313 -1.418772 -0.223064 13 1 0 -1.298776 -0.807434 1.300516 14 6 0 -0.500294 1.498439 0.280813 15 1 0 -0.226893 1.397337 1.307495 16 1 0 -0.276740 2.424779 -0.196230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6484651 3.8590911 2.4522883 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 231.4482056471 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) = -231.592395348 A.U. after 14 cycles Convg = 0.3727D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002208475 -0.009996479 0.028345108 2 1 -0.001822818 0.000641382 0.000624356 3 6 -0.005989691 0.008667639 -0.010101096 4 1 0.004812044 -0.006573390 -0.005386863 5 1 0.005341801 -0.001341767 -0.002856365 6 6 0.010866179 -0.000778429 -0.034719388 7 1 -0.000628979 0.007294314 0.023559885 8 1 0.002166921 -0.005426950 0.019288946 9 6 -0.000688709 0.012203417 -0.039105008 10 1 -0.001031081 0.000034497 0.000512623 11 6 0.003719635 -0.000174018 0.004095575 12 1 -0.000263226 -0.001578377 0.000738501 13 1 0.002774824 -0.002070369 -0.005219521 14 6 -0.014268501 -0.002009518 0.045716260 15 1 -0.000299091 -0.001702067 -0.014066442 16 1 -0.002480832 0.002810116 -0.011426571 ------------------------------------------------------------------- Cartesian Forces: Max 0.045716260 RMS 0.012905314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011179702 RMS 0.005086926 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01920 0.02038 0.02188 0.02231 0.02314 Eigenvalues --- 0.02331 0.02441 0.02485 0.02614 0.02698 Eigenvalues --- 0.02779 0.02901 0.03097 0.04151 0.12224 Eigenvalues --- 0.13490 0.15009 0.15495 0.15801 0.15824 Eigenvalues --- 0.15859 0.15930 0.15953 0.16177 0.16411 Eigenvalues --- 0.16769 0.27726 0.30115 0.31036 0.32486 Eigenvalues --- 0.34426 0.34727 0.36013 0.36535 0.36539 Eigenvalues --- 0.37810 0.43563 0.45470 0.48310 0.52010 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=-2.02834533D-02. Quartic linear search produced a step of 0.73718. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.05137499 RMS(Int)= 0.00667871 Iteration 2 RMS(Cart)= 0.00679708 RMS(Int)= 0.00379318 Iteration 3 RMS(Cart)= 0.00003725 RMS(Int)= 0.00379302 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00379302 Iteration 1 RMS(Cart)= 0.00018974 RMS(Int)= 0.00030096 Iteration 2 RMS(Cart)= 0.00012510 RMS(Int)= 0.00033300 Iteration 3 RMS(Cart)= 0.00008248 RMS(Int)= 0.00038284 Iteration 4 RMS(Cart)= 0.00005438 RMS(Int)= 0.00042404 Iteration 5 RMS(Cart)= 0.00003585 RMS(Int)= 0.00045385 Iteration 6 RMS(Cart)= 0.00002364 RMS(Int)= 0.00047444 Iteration 7 RMS(Cart)= 0.00001559 RMS(Int)= 0.00048837 Iteration 8 RMS(Cart)= 0.00001028 RMS(Int)= 0.00049770 Iteration 9 RMS(Cart)= 0.00000678 RMS(Int)= 0.00050392 Iteration 10 RMS(Cart)= 0.00000447 RMS(Int)= 0.00050804 Iteration 11 RMS(Cart)= 0.00000295 RMS(Int)= 0.00051078 Iteration 12 RMS(Cart)= 0.00000194 RMS(Int)= 0.00051258 Iteration 13 RMS(Cart)= 0.00000128 RMS(Int)= 0.00051378 Iteration 14 RMS(Cart)= 0.00000085 RMS(Int)= 0.00051457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03445 -0.00074 0.00082 -0.00210 -0.00127 2.03317 R2 2.61182 0.00259 0.02808 -0.01010 0.01791 2.62973 R3 2.56717 0.00513 -0.01595 0.01462 -0.00023 2.56694 R4 5.25990 0.00697 0.05805 0.13783 0.19468 5.45458 R5 5.08811 0.00047 0.05319 0.02691 0.08093 5.16905 R6 4.96521 0.00599 0.05711 0.08381 0.14170 5.10691 R7 2.03514 -0.00132 -0.04840 0.01914 -0.02926 2.00587 R8 2.03831 0.00135 -0.05036 0.02235 -0.02752 2.01079 R9 5.13355 -0.00099 0.00947 0.09555 0.10386 5.23741 R10 4.15739 -0.01073 0.00000 0.00000 0.00000 4.15739 R11 4.55661 -0.00076 0.01455 0.06463 0.07828 4.63490 R12 4.66338 0.00379 0.08015 0.06963 0.14857 4.81196 R13 4.89097 -0.00717 -0.01846 -0.07356 -0.09300 4.79797 R14 2.00696 0.00433 -0.00010 0.00945 0.01011 2.01707 R15 2.01638 0.00089 -0.03965 0.01877 -0.01837 1.99801 R16 4.99594 0.00385 0.07395 0.01082 0.08582 5.08177 R17 4.15740 -0.00401 0.00000 0.00000 0.00000 4.15741 R18 4.89857 0.00006 -0.01943 0.03209 0.01179 4.91036 R19 4.70496 -0.00101 0.02719 -0.00722 0.01931 4.72427 R20 4.60983 0.01037 0.10150 0.11337 0.21624 4.82607 R21 4.30786 0.00488 0.07810 0.04952 0.12519 4.43305 R22 4.39246 0.00986 0.09809 0.14930 0.24171 4.63417 R23 2.03252 0.00007 -0.00001 0.00016 0.00016 2.03268 R24 2.56021 0.01118 -0.02481 0.03245 0.00602 2.56624 R25 2.59929 0.00941 -0.00562 0.01347 0.00792 2.60721 R26 2.03056 -0.00101 -0.00511 -0.00097 -0.00560 2.02495 R27 2.01770 0.00347 -0.00402 0.00815 0.00445 2.02214 R28 2.01683 0.00237 -0.00377 0.00317 -0.00033 2.01650 R29 2.01383 0.00330 -0.00433 0.00722 0.00350 2.01733 A1 2.08539 -0.00096 0.01849 -0.01900 -0.00116 2.08423 A2 2.06952 0.00163 -0.00331 0.00721 0.00277 2.07230 A3 2.11420 -0.00116 -0.01881 0.00735 -0.01114 2.10306 A4 2.14431 -0.00608 0.02290 -0.03930 -0.01846 2.12585 A5 2.08536 -0.00295 0.00150 -0.00836 -0.00926 2.07611 A6 1.93088 0.00830 0.02410 0.03481 0.05661 1.98749 A7 2.09912 -0.00074 -0.02215 0.01780 -0.01953 2.07959 A8 2.15821 0.00033 0.03493 -0.00535 0.01353 2.17175 A9 2.01372 0.00273 0.00380 0.01946 0.00959 2.02331 A10 2.07254 0.00025 0.00529 -0.00507 -0.00007 2.07247 A11 2.07602 -0.00192 0.00832 -0.01796 -0.00996 2.06606 A12 2.12947 0.00127 -0.01597 0.01889 0.00055 2.13002 A13 2.11009 0.00077 -0.00145 0.00396 0.00105 2.11115 A14 2.09850 0.00025 -0.00984 0.00503 -0.00612 2.09238 A15 2.03792 -0.00205 -0.00083 -0.01166 -0.01372 2.02420 A16 2.09616 -0.00151 -0.00899 -0.00319 -0.01921 2.07695 A17 2.13330 -0.00017 0.00520 -0.00598 -0.00757 2.12573 A18 2.04793 0.00027 -0.00033 -0.00395 -0.01087 2.03706 D1 0.31505 -0.00291 -0.08008 0.00744 -0.07364 0.24141 D2 2.89627 -0.00192 0.01691 -0.00867 0.00737 2.90364 D3 -3.00859 -0.00585 -0.10603 -0.02032 -0.12621 -3.13480 D4 -0.42737 -0.00485 -0.00904 -0.03644 -0.04520 -0.47257 D5 3.02012 0.00674 0.01122 0.13123 0.14325 -3.11981 D6 0.05316 -0.01010 -0.07640 -0.09850 -0.17741 -0.12425 D7 0.05897 0.00991 0.03517 0.16141 0.19585 0.25482 D8 -2.90800 -0.00694 -0.05244 -0.06832 -0.12481 -3.03281 D9 -0.16555 -0.00135 -0.02629 0.01317 -0.01339 -0.17894 D10 -3.01023 0.00304 0.02922 0.02567 0.05538 -2.95485 D11 3.08611 0.00299 0.00460 0.05855 0.06255 -3.13452 D12 0.24142 0.00738 0.06011 0.07106 0.13133 0.37275 D13 3.09551 -0.00576 -0.02824 -0.04130 -0.06905 3.02646 D14 0.07247 0.00856 0.04266 0.09277 0.13510 0.20757 D15 -0.15635 -0.00997 -0.05931 -0.08598 -0.14413 -0.30048 D16 3.10379 0.00435 0.01160 0.04809 0.06002 -3.11938 Item Value Threshold Converged? Maximum Force 0.010841 0.000450 NO RMS Force 0.004562 0.000300 NO Maximum Displacement 0.183060 0.001800 NO RMS Displacement 0.054684 0.001200 NO Predicted change in Energy=-1.592707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166829 -0.533658 -0.372191 2 1 0 0.184453 -1.609278 -0.389857 3 6 0 -1.017859 0.135420 -0.664384 4 1 0 -1.952009 -0.367802 -0.693288 5 1 0 -1.093903 1.171879 -0.435895 6 6 0 1.346778 0.138258 -0.334600 7 1 0 1.336727 1.204922 -0.296604 8 1 0 2.291945 -0.319760 -0.213095 9 6 0 0.569418 1.082842 -2.729391 10 1 0 0.550895 2.157788 -2.695256 11 6 0 1.739725 0.441540 -2.477875 12 1 0 2.661753 0.983335 -2.410326 13 1 0 1.825493 -0.607215 -2.672331 14 6 0 -0.631425 0.408661 -2.812871 15 1 0 -0.622200 -0.648965 -2.954327 16 1 0 -1.546232 0.913992 -3.030538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075910 0.000000 3 C 1.391592 2.136560 0.000000 4 H 2.149439 2.489538 1.061463 0.000000 5 H 2.121876 3.061233 1.064066 1.781353 0.000000 6 C 1.358368 2.099508 2.387525 3.356598 2.652462 7 H 2.096911 3.042393 2.612121 3.666962 2.434842 8 H 2.141771 2.477019 3.371299 4.271304 3.706560 9 C 2.886442 3.587357 2.771518 3.550729 2.834552 10 H 3.576034 4.431695 3.267323 4.080565 2.963458 11 C 2.803376 3.314294 3.314623 4.179556 3.568266 12 H 3.560886 4.115938 4.160146 5.104957 4.247219 13 H 2.836763 2.984432 3.559215 4.271236 4.085302 14 C 2.735342 3.257105 2.199998 2.615238 2.538976 15 H 2.702460 2.854714 2.452681 2.638132 3.143322 16 H 3.478085 4.041702 2.546377 2.696366 2.646371 6 7 8 9 10 6 C 0.000000 7 H 1.067388 0.000000 8 H 1.057301 1.801130 0.000000 9 C 2.689155 2.553845 3.356507 0.000000 10 H 3.206965 2.697965 3.915433 1.075647 0.000000 11 C 2.200004 2.345869 2.452296 1.357994 2.099065 12 H 2.598452 2.504518 2.581208 2.118861 2.432333 13 H 2.499978 3.027675 2.519534 2.106484 3.044727 14 C 3.182489 3.292303 3.979388 1.379678 2.114511 15 H 3.370395 3.786526 4.014345 2.114168 3.053053 16 H 4.029808 3.983778 4.918509 2.143635 2.461175 11 12 13 14 15 11 C 0.000000 12 H 1.071560 0.000000 13 H 1.070073 1.815992 0.000000 14 C 2.394923 3.367093 2.662368 0.000000 15 H 2.644786 3.707383 2.464237 1.067084 0.000000 16 H 3.365435 4.254011 3.716303 1.067525 1.817272 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 1.370032 -0.393114 0.317325 2 1 0 1.722001 -0.517975 1.326339 3 6 0 1.383395 0.873250 -0.259450 4 1 0 1.921871 1.679265 0.173087 5 1 0 1.246528 0.961806 -1.310955 6 6 0 0.678157 -1.407736 -0.263205 7 1 0 0.343250 -1.298932 -1.270834 8 1 0 0.547305 -2.364813 0.166639 9 6 0 -1.340975 0.367562 -0.317783 10 1 0 -1.678491 0.486514 -1.332154 11 6 0 -1.392226 -0.866314 0.247081 12 1 0 -1.906599 -1.672766 -0.235925 13 1 0 -1.226509 -0.978775 1.298246 14 6 0 -0.678217 1.419455 0.280369 15 1 0 -0.433087 1.354163 1.316862 16 1 0 -0.657265 2.392894 -0.157336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6596714 3.7344334 2.3913024 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 229.9726694224 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) = -231.607398206 A.U. after 14 cycles Convg = 0.4901D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008193796 -0.006194800 0.009423872 2 1 -0.001901387 0.000222701 0.000032481 3 6 0.014233016 -0.000079240 -0.018187664 4 1 -0.006899863 -0.007846711 -0.000918632 5 1 0.000457773 0.007292492 0.001251440 6 6 0.005328061 0.013263265 -0.018980530 7 1 0.001538814 0.002365256 0.014352202 8 1 0.007820074 -0.008044937 0.011008676 9 6 -0.006658661 0.010461723 -0.020267996 10 1 -0.000263993 0.000377656 0.000487608 11 6 0.003019608 -0.007043470 0.006381118 12 1 0.001480969 0.000465887 0.000683161 13 1 0.001770218 -0.001287528 -0.001889618 14 6 -0.007966580 -0.003280501 0.030467735 15 1 -0.001628175 -0.002832240 -0.008576880 16 1 -0.002136078 0.002160446 -0.005266974 ------------------------------------------------------------------- Cartesian Forces: Max 0.030467735 RMS 0.008805008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012498437 RMS 0.004348460 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 9.42D-01 RLast= 6.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01678 0.02089 0.02127 0.02310 0.02340 Eigenvalues --- 0.02374 0.02459 0.02531 0.02653 0.02686 Eigenvalues --- 0.02778 0.03089 0.03579 0.04066 0.12285 Eigenvalues --- 0.13075 0.14780 0.15344 0.15457 0.15550 Eigenvalues --- 0.15818 0.15849 0.15875 0.16160 0.16422 Eigenvalues --- 0.16867 0.28048 0.30063 0.31175 0.32633 Eigenvalues --- 0.33983 0.34638 0.36000 0.36536 0.36539 Eigenvalues --- 0.37843 0.43360 0.45872 0.48484 0.52448 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.98312923D-03. Quartic linear search produced a step of 0.66358. Iteration 1 RMS(Cart)= 0.08422000 RMS(Int)= 0.01968513 Iteration 2 RMS(Cart)= 0.01962172 RMS(Int)= 0.00415723 Iteration 3 RMS(Cart)= 0.00023087 RMS(Int)= 0.00415193 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00415193 Iteration 1 RMS(Cart)= 0.00024756 RMS(Int)= 0.00036295 Iteration 2 RMS(Cart)= 0.00016060 RMS(Int)= 0.00040200 Iteration 3 RMS(Cart)= 0.00010428 RMS(Int)= 0.00046174 Iteration 4 RMS(Cart)= 0.00006776 RMS(Int)= 0.00051038 Iteration 5 RMS(Cart)= 0.00004406 RMS(Int)= 0.00054510 Iteration 6 RMS(Cart)= 0.00002868 RMS(Int)= 0.00056878 Iteration 7 RMS(Cart)= 0.00001868 RMS(Int)= 0.00058462 Iteration 8 RMS(Cart)= 0.00001217 RMS(Int)= 0.00059512 Iteration 9 RMS(Cart)= 0.00000794 RMS(Int)= 0.00060204 Iteration 10 RMS(Cart)= 0.00000518 RMS(Int)= 0.00060658 Iteration 11 RMS(Cart)= 0.00000338 RMS(Int)= 0.00060956 Iteration 12 RMS(Cart)= 0.00000221 RMS(Int)= 0.00061152 Iteration 13 RMS(Cart)= 0.00000144 RMS(Int)= 0.00061280 Iteration 14 RMS(Cart)= 0.00000094 RMS(Int)= 0.00061364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00025 -0.00085 -0.00013 -0.00097 2.03220 R2 2.62973 -0.00225 0.01188 -0.01172 0.00193 2.63165 R3 2.56694 0.01065 -0.00015 0.02865 0.02983 2.59678 R4 5.45458 0.00021 0.12919 -0.05219 0.07437 5.52896 R5 5.16905 -0.00158 0.05371 0.06990 0.12298 5.29202 R6 5.10691 0.00504 0.09403 0.15581 0.24873 5.35564 R7 2.00587 0.00982 -0.01942 0.04953 0.03012 2.03599 R8 2.01079 0.00914 -0.01826 0.03767 0.02034 2.03113 R9 5.23741 -0.00330 0.06892 -0.02655 0.03922 5.27663 R10 4.15739 -0.00999 0.00000 0.00000 0.00000 4.15740 R11 4.63490 -0.00332 0.05195 -0.00694 0.04426 4.67915 R12 4.81196 0.00165 0.09859 0.09794 0.19677 5.00873 R13 4.79797 -0.00355 -0.06171 0.03746 -0.02612 4.77185 R14 2.01707 0.00081 0.00671 -0.00350 0.00365 2.02073 R15 1.99801 0.00910 -0.01219 0.04036 0.02977 2.02778 R16 5.08177 0.00240 0.05695 0.09647 0.15460 5.23637 R17 4.15741 -0.00554 0.00000 0.00000 0.00000 4.15740 R18 4.91036 -0.00274 0.00782 -0.08423 -0.07728 4.83309 R19 4.72427 -0.00005 0.01282 0.04958 0.06079 4.78506 R20 4.82607 0.00824 0.14349 0.18782 0.33007 5.15614 R21 4.43305 0.00390 0.08308 0.15724 0.23975 4.67281 R22 4.63417 0.00598 0.16039 0.13003 0.28751 4.92168 R23 2.03268 0.00040 0.00010 0.00160 0.00170 2.03438 R24 2.56624 0.01250 0.00400 0.02557 0.02953 2.59576 R25 2.60721 0.00839 0.00526 0.01063 0.01738 2.62459 R26 2.02495 0.00306 -0.00372 0.01060 0.00734 2.03230 R27 2.02214 0.00177 0.00295 0.00190 0.00566 2.02781 R28 2.01650 0.00456 -0.00022 0.01059 0.01096 2.02746 R29 2.01733 0.00308 0.00233 0.00555 0.00774 2.02507 A1 2.08423 -0.00186 -0.00077 -0.01702 -0.01796 2.06627 A2 2.07230 0.00134 0.00184 0.00571 0.00713 2.07943 A3 2.10306 0.00036 -0.00739 0.01887 0.01114 2.11420 A4 2.12585 -0.00410 -0.01225 -0.02101 -0.03352 2.09233 A5 2.07611 -0.00005 -0.00614 0.01233 0.00512 2.08122 A6 1.98749 0.00300 0.03756 0.00375 0.04102 2.02851 A7 2.07959 0.00140 -0.01296 0.02389 -0.00460 2.07498 A8 2.17175 -0.00403 0.00898 -0.03641 -0.04467 2.12707 A9 2.02331 0.00187 0.00636 0.01027 -0.00051 2.02280 A10 2.07247 0.00038 -0.00005 -0.00042 -0.00113 2.07135 A11 2.06606 0.00026 -0.00661 0.00342 -0.00363 2.06243 A12 2.13002 -0.00097 0.00037 -0.00759 -0.01076 2.11926 A13 2.11115 -0.00102 0.00070 -0.00834 -0.00878 2.10237 A14 2.09238 0.00115 -0.00406 0.00940 0.00392 2.09629 A15 2.02420 -0.00103 -0.00910 -0.00575 -0.01567 2.00853 A16 2.07695 -0.00076 -0.01275 0.00525 -0.01521 2.06174 A17 2.12573 -0.00153 -0.00502 -0.01097 -0.02383 2.10190 A18 2.03706 0.00000 -0.00721 -0.00430 -0.02049 2.01657 D1 0.24141 -0.00037 -0.04887 -0.01280 -0.06152 0.17988 D2 2.90364 -0.00230 0.00489 -0.02337 -0.01962 2.88402 D3 -3.13480 -0.00101 -0.08375 0.02487 -0.05914 3.08925 D4 -0.47257 -0.00293 -0.02999 0.01430 -0.01723 -0.48980 D5 -3.11981 0.00209 0.09506 -0.01044 0.08332 -3.03649 D6 -0.12425 -0.00421 -0.11773 -0.02841 -0.14576 -0.27002 D7 0.25482 0.00314 0.12996 -0.04482 0.08423 0.33904 D8 -3.03281 -0.00316 -0.08282 -0.06279 -0.14485 3.10552 D9 -0.17894 -0.00240 -0.00889 -0.04617 -0.05617 -0.23511 D10 -2.95485 0.00064 0.03675 -0.03015 0.00703 -2.94783 D11 -3.13452 -0.00030 0.04151 -0.01766 0.02397 -3.11055 D12 0.37275 0.00273 0.08715 -0.00164 0.08717 0.45992 D13 3.02646 -0.00453 -0.04582 -0.04201 -0.08712 2.93934 D14 0.20757 0.00372 0.08965 -0.00518 0.08296 0.29053 D15 -0.30048 -0.00660 -0.09564 -0.07080 -0.16661 -0.46709 D16 -3.11938 0.00165 0.03983 -0.03398 0.00347 -3.11591 Item Value Threshold Converged? Maximum Force 0.011559 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.328442 0.001800 NO RMS Displacement 0.096930 0.001200 NO Predicted change in Energy=-7.858904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224322 -0.524424 -0.364632 2 1 0 0.264788 -1.598776 -0.389243 3 6 0 -0.982578 0.099858 -0.669636 4 1 0 -1.882447 -0.485899 -0.758611 5 1 0 -1.113894 1.137774 -0.423175 6 6 0 1.397714 0.188242 -0.304979 7 1 0 1.351872 1.249544 -0.182567 8 1 0 2.328746 -0.274403 -0.039291 9 6 0 0.549527 1.086394 -2.785334 10 1 0 0.577685 2.162281 -2.760197 11 6 0 1.692154 0.389644 -2.475868 12 1 0 2.641057 0.893292 -2.425854 13 1 0 1.746569 -0.665551 -2.663176 14 6 0 -0.691422 0.463633 -2.819727 15 1 0 -0.724318 -0.587019 -3.034498 16 1 0 -1.569386 1.017368 -3.086040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075395 0.000000 3 C 1.392611 2.126006 0.000000 4 H 2.143637 2.446538 1.077401 0.000000 5 H 2.134749 3.064412 1.074828 1.827431 0.000000 6 C 1.374155 2.117559 2.409684 3.379306 2.687705 7 H 2.109853 3.055715 2.647389 3.715429 2.479997 8 H 2.144051 2.477166 3.391500 4.277417 3.740772 9 C 2.925798 3.610051 2.792271 3.534715 2.889534 10 H 3.616903 4.457003 3.325425 4.131762 3.061491 11 C 2.728987 3.216394 3.240469 4.061197 3.556284 12 H 3.478386 4.000605 4.104214 5.014375 4.262647 13 H 2.760518 2.870079 3.465299 4.102366 4.056086 14 C 2.800418 3.327930 2.199999 2.562879 2.525156 15 H 2.834083 2.999893 2.476100 2.555612 3.153679 16 H 3.605632 4.181043 2.650505 2.788324 2.704224 6 7 8 9 10 6 C 0.000000 7 H 1.069322 0.000000 8 H 1.073056 1.815826 0.000000 9 C 2.770968 2.728511 3.543747 0.000000 10 H 3.255361 2.841942 4.050552 1.076548 0.000000 11 C 2.200004 2.472742 2.604442 1.373619 2.113085 12 H 2.557559 2.611753 2.675208 2.130965 2.445326 13 H 2.532144 3.158607 2.716008 2.125357 3.061427 14 C 3.280898 3.427437 4.170964 1.388873 2.121222 15 H 3.543209 3.977065 4.288379 2.117800 3.054358 16 H 4.150354 4.125265 5.113393 2.141257 2.454977 11 12 13 14 15 11 C 0.000000 12 H 1.075444 0.000000 13 H 1.073070 1.812849 0.000000 14 C 2.409388 3.383070 2.691350 0.000000 15 H 2.665572 3.726596 2.499867 1.072883 0.000000 16 H 3.376980 4.263692 3.742538 1.071619 1.814071 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 1.421481 0.081136 0.319966 2 1 0 1.779466 0.080419 1.334028 3 6 0 0.980485 1.284124 -0.225660 4 1 0 1.155695 2.208138 0.299974 5 1 0 0.847375 1.360706 -1.289461 6 6 0 1.158681 -1.117881 -0.297768 7 1 0 0.896857 -1.118387 -1.334541 8 1 0 1.520473 -2.048750 0.094708 9 6 0 -1.428444 -0.125450 -0.308956 10 1 0 -1.790245 -0.193229 -1.320620 11 6 0 -0.953922 -1.262141 0.298985 12 1 0 -1.138871 -2.229333 -0.133349 13 1 0 -0.755270 -1.265721 1.353501 14 6 0 -1.170450 1.135919 0.211960 15 1 0 -0.994249 1.221187 1.266835 16 1 0 -1.568218 2.010728 -0.262230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5750988 3.6866450 2.3516002 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 228.1717847929 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) = -231.613428041 A.U. after 14 cycles Convg = 0.8145D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010085065 0.002977016 0.006013088 2 1 0.000701514 0.000088040 -0.000040955 3 6 0.005925900 -0.001466076 -0.017012813 4 1 0.001437647 0.002483762 0.003549970 5 1 -0.001379871 -0.002106239 -0.000295532 6 6 -0.000432793 -0.000774987 -0.014244464 7 1 0.001490997 0.001888323 0.004863511 8 1 -0.000265041 -0.001103179 -0.000661777 9 6 -0.005990138 0.000804718 -0.002980909 10 1 0.000533500 -0.000518271 -0.000306386 11 6 0.005520100 0.001291919 0.008819063 12 1 -0.000691748 -0.000251075 -0.001990183 13 1 -0.000017508 0.000491443 0.000389017 14 6 0.007268486 -0.005014594 0.014142444 15 1 -0.002010368 0.000294056 -0.002481611 16 1 -0.002005611 0.000915144 0.002237538 ------------------------------------------------------------------- Cartesian Forces: Max 0.017012813 RMS 0.004989720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006533657 RMS 0.002307102 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 7.67D-01 RLast= 7.33D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01585 0.02090 0.02114 0.02332 0.02361 Eigenvalues --- 0.02425 0.02492 0.02636 0.02730 0.02863 Eigenvalues --- 0.03051 0.03114 0.03499 0.05150 0.12438 Eigenvalues --- 0.12856 0.14638 0.15010 0.15306 0.15448 Eigenvalues --- 0.15677 0.15719 0.15828 0.16219 0.16428 Eigenvalues --- 0.16844 0.28276 0.29275 0.31116 0.33007 Eigenvalues --- 0.33280 0.34488 0.36080 0.36539 0.36543 Eigenvalues --- 0.37915 0.43069 0.45968 0.47791 0.51220 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=-3.41728051D-03. Quartic linear search produced a step of -0.09027. Iteration 1 RMS(Cart)= 0.07785027 RMS(Int)= 0.00331570 Iteration 2 RMS(Cart)= 0.00279308 RMS(Int)= 0.00102993 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00102993 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00102993 Iteration 1 RMS(Cart)= 0.00012544 RMS(Int)= 0.00017868 Iteration 2 RMS(Cart)= 0.00007827 RMS(Int)= 0.00019854 Iteration 3 RMS(Cart)= 0.00004884 RMS(Int)= 0.00022733 Iteration 4 RMS(Cart)= 0.00003047 RMS(Int)= 0.00024956 Iteration 5 RMS(Cart)= 0.00001901 RMS(Int)= 0.00026466 Iteration 6 RMS(Cart)= 0.00001186 RMS(Int)= 0.00027447 Iteration 7 RMS(Cart)= 0.00000740 RMS(Int)= 0.00028072 Iteration 8 RMS(Cart)= 0.00000462 RMS(Int)= 0.00028467 Iteration 9 RMS(Cart)= 0.00000288 RMS(Int)= 0.00028716 Iteration 10 RMS(Cart)= 0.00000180 RMS(Int)= 0.00028871 Iteration 11 RMS(Cart)= 0.00000112 RMS(Int)= 0.00028969 Iteration 12 RMS(Cart)= 0.00000070 RMS(Int)= 0.00029029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03220 -0.00006 0.00009 0.00007 0.00015 2.03236 R2 2.63165 -0.00498 -0.00017 -0.00885 -0.00790 2.62375 R3 2.59678 0.00219 -0.00269 0.01060 0.00820 2.60498 R4 5.52896 0.00127 -0.00671 0.07515 0.06629 5.59525 R5 5.29202 -0.00528 -0.01110 -0.01706 -0.02897 5.26306 R6 5.35564 -0.00021 -0.02245 0.05503 0.03231 5.38795 R7 2.03599 -0.00284 -0.00272 -0.00076 -0.00348 2.03252 R8 2.03113 -0.00063 -0.00184 -0.00226 -0.00414 2.02700 R9 5.27663 -0.00142 -0.00354 0.02039 0.01586 5.29248 R10 4.15740 -0.00278 0.00000 0.00000 0.00000 4.15740 R11 4.67915 0.00176 -0.00399 0.10821 0.10218 4.78134 R12 5.00873 -0.00401 -0.01776 -0.06534 -0.08278 4.92595 R13 4.77185 -0.00263 0.00236 -0.01238 -0.00994 4.76191 R14 2.02073 0.00356 -0.00033 0.00564 0.00550 2.02622 R15 2.02778 0.00051 -0.00269 0.00754 0.00323 2.03102 R16 5.23637 -0.00282 -0.01396 0.00736 -0.00840 5.22797 R17 4.15740 -0.00164 0.00000 0.00000 -0.00001 4.15740 R18 4.83309 0.00309 0.00698 0.07214 0.07966 4.91274 R19 4.78506 -0.00215 -0.00549 -0.01977 -0.02520 4.75986 R20 5.15614 0.00145 -0.02979 0.13303 0.10316 5.25930 R21 4.67281 -0.00310 -0.02164 0.02937 0.00735 4.68016 R22 4.92168 -0.00077 -0.02595 0.05931 0.03620 4.95789 R23 2.03438 -0.00051 -0.00015 -0.00059 -0.00074 2.03364 R24 2.59576 0.00435 -0.00267 0.01015 0.00887 2.60464 R25 2.62459 -0.00097 -0.00157 -0.00194 -0.00241 2.62218 R26 2.03230 -0.00243 -0.00066 -0.00242 -0.00338 2.02892 R27 2.02781 0.00053 -0.00051 0.00019 -0.00035 2.02746 R28 2.02746 -0.00049 -0.00099 0.00046 0.00055 2.02801 R29 2.02507 0.00391 -0.00070 0.00999 0.00911 2.03418 A1 2.06627 -0.00056 0.00162 -0.01014 -0.00810 2.05816 A2 2.07943 -0.00119 -0.00064 -0.01003 -0.00991 2.06952 A3 2.11420 0.00126 -0.00101 0.01163 0.00837 2.12256 A4 2.09233 -0.00037 0.00303 -0.01058 -0.00790 2.08443 A5 2.08122 0.00024 -0.00046 0.00432 0.00355 2.08477 A6 2.02851 -0.00171 -0.00370 -0.01204 -0.01613 2.01239 A7 2.07498 0.00117 0.00042 -0.00149 -0.00310 2.07189 A8 2.12707 -0.00260 0.00403 -0.03395 -0.03012 2.09695 A9 2.02280 -0.00021 0.00005 -0.01173 -0.01380 2.00899 A10 2.07135 -0.00135 0.00010 -0.00835 -0.00750 2.06385 A11 2.06243 -0.00051 0.00033 -0.00121 0.00010 2.06253 A12 2.11926 0.00168 0.00097 0.00560 0.00472 2.12398 A13 2.10237 0.00027 0.00079 -0.00530 -0.00437 2.09800 A14 2.09629 -0.00060 -0.00035 -0.00264 -0.00308 2.09321 A15 2.00853 0.00005 0.00141 -0.00488 -0.00359 2.00494 A16 2.06174 0.00322 0.00137 0.01895 0.01990 2.08163 A17 2.10190 -0.00214 0.00215 -0.01703 -0.01436 2.08754 A18 2.01657 -0.00137 0.00185 -0.01258 -0.01033 2.00624 D1 0.17988 0.00410 0.00555 0.05724 0.06330 0.24319 D2 2.88402 -0.00105 0.00177 0.00757 0.01007 2.89409 D3 3.08925 0.00151 0.00534 0.01394 0.01862 3.10787 D4 -0.48980 -0.00364 0.00156 -0.03573 -0.03462 -0.52442 D5 -3.03649 0.00401 -0.00752 0.11150 0.10331 -2.93318 D6 -0.27002 -0.00106 0.01316 -0.03656 -0.02164 -0.29166 D7 0.33904 0.00653 -0.00760 0.15511 0.14802 0.48706 D8 3.10552 0.00146 0.01308 0.00704 0.02307 3.12859 D9 -0.23511 0.00015 0.00507 -0.01178 -0.00691 -0.24202 D10 -2.94783 0.00092 -0.00063 0.02376 0.02246 -2.92537 D11 -3.11055 0.00103 -0.00216 0.00561 0.00446 -3.10609 D12 0.45992 0.00180 -0.00787 0.04115 0.03382 0.49374 D13 2.93934 -0.00039 0.00786 -0.01675 -0.01006 2.92928 D14 0.29053 0.00058 -0.00749 0.01025 0.00327 0.29379 D15 -0.46709 -0.00139 0.01504 -0.03512 -0.02254 -0.48963 D16 -3.11591 -0.00042 -0.00031 -0.00811 -0.00921 -3.12512 Item Value Threshold Converged? Maximum Force 0.006174 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.211293 0.001800 NO RMS Displacement 0.078074 0.001200 NO Predicted change in Energy=-1.968273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181489 -0.518181 -0.335381 2 1 0 0.178725 -1.593635 -0.328854 3 6 0 -0.999906 0.133079 -0.663866 4 1 0 -1.921930 -0.420522 -0.679128 5 1 0 -1.098123 1.181698 -0.460624 6 6 0 1.393768 0.138024 -0.340083 7 1 0 1.408868 1.193508 -0.151919 8 1 0 2.292354 -0.386214 -0.070190 9 6 0 0.544894 1.088926 -2.795451 10 1 0 0.524408 2.164314 -2.760335 11 6 0 1.727266 0.448710 -2.492349 12 1 0 2.645703 1.003004 -2.447918 13 1 0 1.840742 -0.596201 -2.707682 14 6 0 -0.665595 0.411050 -2.820476 15 1 0 -0.675472 -0.636776 -3.052138 16 1 0 -1.566804 0.941176 -3.076435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075477 0.000000 3 C 1.388430 2.117296 0.000000 4 H 2.133558 2.431385 1.075562 0.000000 5 H 2.131357 3.057806 1.072640 1.814803 0.000000 6 C 1.378495 2.115443 2.415478 3.379464 2.704312 7 H 2.114237 3.051675 2.681193 3.738616 2.525953 8 H 2.131547 2.447897 3.385424 4.258188 3.755811 9 C 2.960879 3.662556 2.800662 3.583640 2.856489 10 H 3.632324 4.489296 3.293119 4.122786 2.981075 11 C 2.824326 3.354082 3.298552 4.166529 3.556402 12 H 3.584574 4.161604 4.150913 5.100814 4.242346 13 H 2.896035 3.068550 3.574677 4.278269 4.104524 14 C 2.785089 3.307540 2.200000 2.618255 2.519897 15 H 2.851179 3.010234 2.530174 2.689164 3.193967 16 H 3.563655 4.125693 2.606700 2.779824 2.668329 6 7 8 9 10 6 C 0.000000 7 H 1.072231 0.000000 8 H 1.074767 1.811836 0.000000 9 C 2.766521 2.783101 3.557626 0.000000 10 H 3.274028 2.920371 4.107031 1.076156 0.000000 11 C 2.199999 2.476633 2.623600 1.378314 2.112340 12 H 2.599712 2.614893 2.776396 2.131093 2.438470 13 H 2.518809 3.149840 2.684104 2.127575 3.058749 14 C 3.235409 3.469414 4.116937 1.387597 2.119825 15 H 3.498187 4.013189 4.214593 2.129138 3.061203 16 H 4.110677 4.179843 5.068785 2.135428 2.443185 11 12 13 14 15 11 C 0.000000 12 H 1.073658 0.000000 13 H 1.072886 1.809114 0.000000 14 C 2.415548 3.384361 2.703516 0.000000 15 H 2.695329 3.752887 2.540005 1.073175 0.000000 16 H 3.381505 4.259586 3.756444 1.076441 1.812456 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 -1.450833 -0.131086 -0.299102 2 1 0 -1.842186 -0.161044 -1.300399 3 6 0 -1.185764 1.112537 0.258462 4 1 0 -1.577365 1.996934 -0.211989 5 1 0 -1.016836 1.191715 1.314753 6 6 0 -0.939151 -1.290274 0.243772 7 1 0 -0.728619 -1.317662 1.294775 8 1 0 -1.169265 -2.241637 -0.200167 9 6 0 1.435525 0.127611 0.308205 10 1 0 1.783884 0.170609 1.325510 11 6 0 1.197632 -1.110806 -0.248105 12 1 0 1.562239 -1.998401 0.233536 13 1 0 1.044421 -1.201940 -1.306077 14 6 0 0.943433 1.291266 -0.265536 15 1 0 0.776239 1.323796 -1.325108 16 1 0 1.162435 2.242146 0.188987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5726616 3.6392347 2.3219829 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 227.4723630577 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) = -231.614682363 A.U. after 14 cycles Convg = 0.2495D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002795147 0.000897663 -0.004444769 2 1 0.000414302 -0.000317285 -0.000074380 3 6 0.005586872 -0.001234600 -0.012415368 4 1 0.000285361 0.001261700 -0.000543345 5 1 -0.000483199 0.000201901 -0.000821176 6 6 0.001831378 0.003390580 -0.004160246 7 1 0.001545564 0.000344780 0.001173460 8 1 0.000250127 0.000173547 -0.002029581 9 6 -0.003680447 -0.002316241 0.000305224 10 1 -0.000144594 -0.000210216 -0.000321207 11 6 -0.001890119 -0.003210997 0.010019646 12 1 0.000244904 0.000452484 0.000362246 13 1 -0.000442181 -0.000139321 0.000418716 14 6 -0.001124727 0.001765688 0.010448329 15 1 -0.000407288 -0.000078492 0.000683262 16 1 0.000809193 -0.000981190 0.001399189 ------------------------------------------------------------------- Cartesian Forces: Max 0.012415368 RMS 0.003261842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004740243 RMS 0.001654169 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 6.37D-01 RLast= 2.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01677 0.02103 0.02131 0.02324 0.02363 Eigenvalues --- 0.02458 0.02498 0.02649 0.02750 0.02876 Eigenvalues --- 0.02960 0.03120 0.03589 0.07574 0.11932 Eigenvalues --- 0.12580 0.14790 0.14923 0.15145 0.15579 Eigenvalues --- 0.15652 0.15769 0.15868 0.16185 0.16373 Eigenvalues --- 0.17016 0.28247 0.29398 0.30946 0.33000 Eigenvalues --- 0.33525 0.34424 0.35999 0.36533 0.36540 Eigenvalues --- 0.38044 0.43071 0.46431 0.47570 0.50799 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=-4.85227149D-04. Quartic linear search produced a step of -0.22607. Iteration 1 RMS(Cart)= 0.02141206 RMS(Int)= 0.00033912 Iteration 2 RMS(Cart)= 0.00023904 RMS(Int)= 0.00023733 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023733 Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00003562 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00003957 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00004532 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00004977 Iteration 5 RMS(Cart)= 0.00000364 RMS(Int)= 0.00005280 Iteration 6 RMS(Cart)= 0.00000227 RMS(Int)= 0.00005478 Iteration 7 RMS(Cart)= 0.00000142 RMS(Int)= 0.00005605 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00005685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00032 -0.00003 0.00056 0.00053 2.03289 R2 2.62375 -0.00158 0.00179 -0.00884 -0.00723 2.61652 R3 2.60498 0.00184 -0.00185 0.00346 0.00161 2.60659 R4 5.59525 -0.00309 -0.01499 -0.00978 -0.02432 5.57093 R5 5.26306 -0.00089 0.00655 0.00583 0.01248 5.27554 R6 5.38795 0.00014 -0.00730 0.01606 0.00885 5.39680 R7 2.03252 -0.00089 0.00079 -0.00543 -0.00464 2.02787 R8 2.02700 0.00106 0.00093 -0.00142 -0.00041 2.02658 R9 5.29248 -0.00469 -0.00359 -0.01505 -0.01853 5.27395 R10 4.15740 -0.00474 0.00000 0.00000 -0.00001 4.15738 R11 4.78134 -0.00417 -0.02310 -0.00343 -0.02606 4.75528 R12 4.92595 -0.00082 0.01871 -0.02982 -0.01113 4.91482 R13 4.76191 -0.00197 0.00225 -0.01197 -0.00987 4.75204 R14 2.02622 -0.00037 -0.00124 0.00164 0.00033 2.02656 R15 2.03102 0.00098 -0.00073 0.00090 0.00059 2.03161 R16 5.22797 0.00065 0.00190 0.01704 0.01940 5.24736 R17 4.15740 -0.00353 0.00000 0.00000 0.00000 4.15740 R18 4.91274 -0.00306 -0.01801 0.00496 -0.01311 4.89964 R19 4.75986 -0.00098 0.00570 -0.01312 -0.00751 4.75234 R20 5.25930 0.00238 -0.02332 0.06159 0.03827 5.29756 R21 4.68016 0.00097 -0.00166 0.02409 0.02256 4.70272 R22 4.95789 -0.00240 -0.00818 -0.03047 -0.03943 4.91846 R23 2.03364 -0.00022 0.00017 -0.00096 -0.00079 2.03285 R24 2.60464 0.00039 -0.00201 0.00278 0.00040 2.60504 R25 2.62218 -0.00041 0.00055 -0.00604 -0.00572 2.61646 R26 2.02892 0.00214 0.00076 -0.00005 0.00074 2.02966 R27 2.02746 0.00049 0.00008 0.00010 0.00022 2.02768 R28 2.02801 0.00198 -0.00012 0.00011 -0.00027 2.02773 R29 2.03418 -0.00104 -0.00206 -0.00020 -0.00224 2.03194 A1 2.05816 0.00102 0.00183 -0.00071 0.00104 2.05920 A2 2.06952 -0.00020 0.00224 -0.00560 -0.00356 2.06596 A3 2.12256 -0.00083 -0.00189 0.00493 0.00356 2.12613 A4 2.08443 0.00121 0.00178 0.00419 0.00603 2.09046 A5 2.08477 -0.00018 -0.00080 0.00487 0.00406 2.08883 A6 2.01239 -0.00103 0.00365 -0.00850 -0.00480 2.00759 A7 2.07189 0.00192 0.00070 0.01606 0.01701 2.08890 A8 2.09695 -0.00060 0.00681 -0.00446 0.00216 2.09911 A9 2.00899 -0.00041 0.00312 -0.00284 0.00050 2.00949 A10 2.06385 0.00035 0.00170 -0.00318 -0.00157 2.06227 A11 2.06253 0.00061 -0.00002 -0.00192 -0.00210 2.06043 A12 2.12398 -0.00107 -0.00107 0.00537 0.00462 2.12859 A13 2.09800 -0.00122 0.00099 -0.00200 -0.00101 2.09699 A14 2.09321 -0.00036 0.00070 -0.00110 -0.00041 2.09281 A15 2.00494 0.00060 0.00081 0.00163 0.00248 2.00742 A16 2.08163 -0.00115 -0.00450 0.00978 0.00531 2.08694 A17 2.08754 0.00051 0.00325 0.00389 0.00699 2.09453 A18 2.00624 -0.00024 0.00233 -0.00149 0.00070 2.00694 D1 0.24319 -0.00043 -0.01431 0.01752 0.00308 0.24627 D2 2.89409 -0.00071 -0.00228 0.01646 0.01392 2.90801 D3 3.10787 -0.00049 -0.00421 0.01090 0.00684 3.11470 D4 -0.52442 -0.00076 0.00783 0.00984 0.01768 -0.50674 D5 -2.93318 -0.00168 -0.02336 0.00729 -0.01599 -2.94917 D6 -0.29166 0.00021 0.00489 0.02592 0.03037 -0.26129 D7 0.48706 -0.00180 -0.03346 0.01319 -0.02047 0.46660 D8 3.12859 0.00009 -0.00521 0.03182 0.02589 -3.12871 D9 -0.24202 -0.00210 0.00156 -0.00715 -0.00552 -0.24754 D10 -2.92537 0.00017 -0.00508 -0.00392 -0.00881 -2.93418 D11 -3.10609 -0.00175 -0.00101 -0.00791 -0.00907 -3.11517 D12 0.49374 0.00052 -0.00765 -0.00468 -0.01236 0.48138 D13 2.92928 -0.00217 0.00227 -0.00687 -0.00424 2.92504 D14 0.29379 -0.00018 -0.00074 -0.03304 -0.03390 0.25989 D15 -0.48963 -0.00256 0.00510 -0.00630 -0.00062 -0.49025 D16 -3.12512 -0.00057 0.00208 -0.03247 -0.03028 3.12779 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.053235 0.001800 NO RMS Displacement 0.021378 0.001200 NO Predicted change in Energy=-3.581945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190699 -0.514754 -0.343503 2 1 0 0.202704 -1.590404 -0.352714 3 6 0 -0.992868 0.124591 -0.671417 4 1 0 -1.909173 -0.433106 -0.701596 5 1 0 -1.105363 1.171295 -0.466857 6 6 0 1.396892 0.154020 -0.322506 7 1 0 1.415624 1.209724 -0.134893 8 1 0 2.302741 -0.369777 -0.075784 9 6 0 0.542410 1.083196 -2.795769 10 1 0 0.532206 2.158556 -2.769119 11 6 0 1.717930 0.435747 -2.480647 12 1 0 2.641242 0.983003 -2.440730 13 1 0 1.820677 -0.613650 -2.679511 14 6 0 -0.673150 0.421057 -2.827769 15 1 0 -0.699287 -0.627351 -3.054814 16 1 0 -1.572896 0.959812 -3.065200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075757 0.000000 3 C 1.384601 2.114751 0.000000 4 H 2.131751 2.433327 1.073104 0.000000 5 H 2.130200 3.057949 1.072422 1.809784 0.000000 6 C 1.379347 2.114240 2.415276 3.379126 2.704988 7 H 2.125507 3.059303 2.695590 3.751576 2.543040 8 H 2.133872 2.444744 3.385294 4.258623 3.760719 9 C 2.948008 3.637590 2.790857 3.563004 2.854252 10 H 3.625855 4.472391 3.295940 4.117244 2.992779 11 C 2.793433 3.305948 3.273921 4.132288 3.545048 12 H 3.556233 4.114450 4.132081 5.073089 4.238947 13 H 2.850182 2.997644 3.534612 4.225699 4.079654 14 C 2.791694 3.307415 2.199993 2.603452 2.514671 15 H 2.855864 3.007059 2.516384 2.653148 3.177664 16 H 3.562618 4.124796 2.600812 2.764042 2.648528 6 7 8 9 10 6 C 0.000000 7 H 1.072408 0.000000 8 H 1.075080 1.812537 0.000000 9 C 2.776785 2.803351 3.550805 0.000000 10 H 3.278987 2.935959 4.096500 1.075738 0.000000 11 C 2.200001 2.488571 2.602736 1.378528 2.111216 12 H 2.592777 2.621149 2.745463 2.131005 2.436759 13 H 2.514832 3.156555 2.659183 2.127621 3.058319 14 C 3.260785 3.498078 4.129742 1.384572 2.115473 15 H 3.531291 4.046435 4.237114 2.129528 3.059326 16 H 4.122051 4.192900 5.071979 2.135963 2.440513 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.073004 1.810978 0.000000 14 C 2.416190 3.383899 2.704029 0.000000 15 H 2.702367 3.758919 2.547796 1.073030 0.000000 16 H 3.383177 4.260218 3.760436 1.075255 1.811736 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 1.445167 -0.035777 0.302892 2 1 0 1.818858 -0.046046 1.311605 3 6 0 1.100158 1.185989 -0.249719 4 1 0 1.414893 2.094408 0.227008 5 1 0 0.932424 1.262596 -1.306168 6 6 0 1.036949 -1.228449 -0.257011 7 1 0 0.829858 -1.278374 -1.308048 8 1 0 1.309400 -2.162820 0.199627 9 6 0 -1.438664 0.028342 -0.305514 10 1 0 -1.796473 0.033914 -1.319987 11 6 0 -1.101280 -1.183346 0.258688 12 1 0 -1.404417 -2.100304 -0.211294 13 1 0 -0.925814 -1.251299 1.315064 14 6 0 -1.041481 1.232093 0.251503 15 1 0 -0.872148 1.295925 1.309163 16 1 0 -1.311671 2.158891 -0.222012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637932 3.6603611 2.3288809 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 227.6921399741 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) = -231.615104995 A.U. after 13 cycles Convg = 0.8857D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300737 0.000846409 -0.001138661 2 1 0.000385068 -0.000098056 0.000126704 3 6 0.003790161 0.001100972 -0.011983373 4 1 -0.000941044 -0.000237468 -0.000171736 5 1 -0.000030423 0.000392254 -0.000223989 6 6 0.002307286 0.001410478 -0.009491652 7 1 0.000174562 -0.000066785 0.001493544 8 1 -0.000532040 0.000279526 -0.000500826 9 6 -0.002445896 -0.000558918 -0.000600142 10 1 0.000005044 0.000198611 -0.000119941 11 6 -0.000873117 -0.002319477 0.010183703 12 1 0.000086883 0.000122297 -0.000087174 13 1 -0.000104606 0.000124200 -0.000009069 14 6 -0.001053967 -0.000883006 0.012170823 15 1 -0.000117660 0.000013019 0.000023774 16 1 0.000650486 -0.000324056 0.000328014 ------------------------------------------------------------------- Cartesian Forces: Max 0.012170823 RMS 0.003328542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004477050 RMS 0.001257292 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01462 0.02088 0.02148 0.02196 0.02368 Eigenvalues --- 0.02474 0.02495 0.02637 0.02710 0.02780 Eigenvalues --- 0.02920 0.03148 0.03613 0.06988 0.12049 Eigenvalues --- 0.12628 0.14898 0.14957 0.15258 0.15599 Eigenvalues --- 0.15663 0.15771 0.15958 0.16036 0.16427 Eigenvalues --- 0.16880 0.28278 0.29873 0.31480 0.33028 Eigenvalues --- 0.33433 0.34436 0.36036 0.36530 0.36576 Eigenvalues --- 0.38030 0.41334 0.46470 0.47548 0.50747 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=-9.57895231D-05. Quartic linear search produced a step of 0.22751. Iteration 1 RMS(Cart)= 0.00864580 RMS(Int)= 0.00006450 Iteration 2 RMS(Cart)= 0.00005887 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 0.00010 0.00012 0.00027 0.00039 2.03327 R2 2.61652 0.00028 -0.00165 -0.00262 -0.00424 2.61227 R3 2.60659 0.00059 0.00037 0.00115 0.00155 2.60814 R4 5.57093 -0.00156 -0.00553 -0.00279 -0.00836 5.56257 R5 5.27554 -0.00166 0.00284 -0.00537 -0.00255 5.27299 R6 5.39680 -0.00032 0.00201 0.00145 0.00347 5.40028 R7 2.02787 0.00093 -0.00106 0.00403 0.00297 2.03085 R8 2.02658 0.00113 -0.00009 0.00126 0.00118 2.02776 R9 5.27395 -0.00343 -0.00422 -0.00609 -0.01034 5.26362 R10 4.15738 -0.00448 0.00000 0.00000 0.00001 4.15739 R11 4.75528 -0.00229 -0.00593 0.01007 0.00415 4.75942 R12 4.91482 -0.00115 -0.00253 -0.00461 -0.00712 4.90771 R13 4.75204 -0.00161 -0.00225 -0.00164 -0.00391 4.74813 R14 2.02656 -0.00001 0.00008 -0.00037 -0.00028 2.02628 R15 2.03161 0.00016 0.00013 -0.00181 -0.00162 2.02999 R16 5.24736 -0.00037 0.00441 0.00788 0.01234 5.25970 R17 4.15740 -0.00355 0.00000 0.00000 0.00001 4.15741 R18 4.89964 -0.00178 -0.00298 0.00876 0.00578 4.90542 R19 4.75234 -0.00138 -0.00171 -0.00139 -0.00312 4.74922 R20 5.29756 0.00101 0.00871 0.04623 0.05492 5.35249 R21 4.70272 -0.00001 0.00513 0.02915 0.03426 4.73698 R22 4.91846 -0.00156 -0.00897 -0.00056 -0.00962 4.90884 R23 2.03285 0.00020 -0.00018 0.00069 0.00051 2.03336 R24 2.60504 0.00132 0.00009 0.00314 0.00321 2.60825 R25 2.61646 0.00054 -0.00130 -0.00336 -0.00466 2.61180 R26 2.02966 0.00110 0.00017 0.00006 0.00023 2.02989 R27 2.02768 0.00055 0.00005 -0.00031 -0.00024 2.02744 R28 2.02773 0.00119 -0.00006 0.00003 -0.00003 2.02770 R29 2.03194 -0.00014 -0.00051 -0.00154 -0.00207 2.02987 A1 2.05920 0.00078 0.00024 0.00192 0.00215 2.06135 A2 2.06596 -0.00021 -0.00081 -0.00361 -0.00443 2.06153 A3 2.12613 -0.00066 0.00081 0.00142 0.00224 2.12837 A4 2.09046 0.00047 0.00137 0.00273 0.00408 2.09454 A5 2.08883 -0.00063 0.00092 0.00098 0.00187 2.09070 A6 2.00759 -0.00018 -0.00109 -0.00018 -0.00130 2.00628 A7 2.08890 -0.00019 0.00387 -0.00164 0.00215 2.09105 A8 2.09911 -0.00058 0.00049 -0.00376 -0.00340 2.09572 A9 2.00949 0.00021 0.00011 -0.00116 -0.00114 2.00835 A10 2.06227 0.00037 -0.00036 -0.00020 -0.00054 2.06174 A11 2.06043 0.00058 -0.00048 0.00036 -0.00011 2.06032 A12 2.12859 -0.00107 0.00105 0.00009 0.00110 2.12969 A13 2.09699 -0.00076 -0.00023 -0.00137 -0.00161 2.09538 A14 2.09281 -0.00051 -0.00009 -0.00147 -0.00158 2.09123 A15 2.00742 0.00027 0.00056 -0.00039 0.00016 2.00759 A16 2.08694 -0.00054 0.00121 0.00306 0.00423 2.09117 A17 2.09453 -0.00062 0.00159 -0.00255 -0.00098 2.09355 A18 2.00694 0.00004 0.00016 -0.00106 -0.00094 2.00600 D1 0.24627 0.00011 0.00070 0.00165 0.00234 0.24861 D2 2.90801 -0.00072 0.00317 0.00983 0.01298 2.92099 D3 3.11470 -0.00029 0.00156 -0.00005 0.00151 3.11621 D4 -0.50674 -0.00112 0.00402 0.00813 0.01215 -0.49460 D5 -2.94917 0.00039 -0.00364 0.01923 0.01561 -2.93356 D6 -0.26129 -0.00095 0.00691 0.00253 0.00940 -0.25189 D7 0.46660 0.00065 -0.00466 0.02010 0.01546 0.48205 D8 -3.12871 -0.00069 0.00589 0.00341 0.00925 -3.11946 D9 -0.24754 -0.00159 -0.00126 -0.00307 -0.00433 -0.25187 D10 -2.93418 0.00086 -0.00200 0.00510 0.00310 -2.93108 D11 -3.11517 -0.00115 -0.00206 -0.00417 -0.00622 -3.12139 D12 0.48138 0.00130 -0.00281 0.00400 0.00121 0.48259 D13 2.92504 -0.00174 -0.00097 -0.00544 -0.00638 2.91865 D14 0.25989 0.00090 -0.00771 -0.00390 -0.01163 0.24826 D15 -0.49025 -0.00221 -0.00014 -0.00443 -0.00456 -0.49481 D16 3.12779 0.00044 -0.00689 -0.00289 -0.00980 3.11798 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.047698 0.001800 NO RMS Displacement 0.008653 0.001200 NO Predicted change in Energy=-6.359421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192016 -0.511928 -0.345960 2 1 0 0.207514 -1.587666 -0.361508 3 6 0 -0.989532 0.127150 -0.672194 4 1 0 -1.908968 -0.428124 -0.707395 5 1 0 -1.101233 1.175554 -0.472696 6 6 0 1.399669 0.155631 -0.317637 7 1 0 1.422635 1.207277 -0.109652 8 1 0 2.302775 -0.375221 -0.079836 9 6 0 0.537973 1.080420 -2.797373 10 1 0 0.526307 2.156158 -2.776361 11 6 0 1.715674 0.436049 -2.476694 12 1 0 2.637806 0.985929 -2.442723 13 1 0 1.820090 -0.613532 -2.672996 14 6 0 -0.674534 0.417869 -2.830028 15 1 0 -0.703718 -0.630443 -3.057063 16 1 0 -1.574087 0.956837 -3.062710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075961 0.000000 3 C 1.382355 2.114247 0.000000 4 H 2.133493 2.437964 1.074677 0.000000 5 H 2.129824 3.059503 1.073045 1.810884 0.000000 6 C 1.380168 2.112402 2.415534 3.382272 2.705328 7 H 2.127424 3.058048 2.702162 3.759177 2.550043 8 H 2.131857 2.437105 3.382684 4.258569 3.761185 9 C 2.943584 3.627854 2.785386 3.554045 2.846080 10 H 3.624539 4.466470 3.292743 4.109708 2.986192 11 C 2.785718 3.293020 3.266463 4.124954 3.535229 12 H 3.552728 4.106234 4.126724 5.067944 4.230529 13 H 2.841838 2.981998 3.527859 4.219459 4.071397 14 C 2.790346 3.300571 2.199997 2.597134 2.512603 15 H 2.857703 3.002105 2.518578 2.648490 3.177829 16 H 3.557685 4.116441 2.597046 2.752775 2.641893 6 7 8 9 10 6 C 0.000000 7 H 1.072262 0.000000 8 H 1.074222 1.811032 0.000000 9 C 2.783316 2.832413 3.552242 0.000000 10 H 3.287886 2.969025 4.103043 1.076006 0.000000 11 C 2.200005 2.506702 2.597648 1.380228 2.112621 12 H 2.595836 2.639859 2.747400 2.131667 2.437042 13 H 2.513181 3.169234 2.648443 2.128091 3.058716 14 C 3.268516 3.524447 4.130002 1.382104 2.113421 15 H 3.542119 4.072570 4.238870 2.129856 3.058905 16 H 4.125601 4.214690 5.069711 2.132246 2.435574 11 12 13 14 15 11 C 0.000000 12 H 1.074173 0.000000 13 H 1.072874 1.811066 0.000000 14 C 2.416251 3.382941 2.703996 0.000000 15 H 2.706971 3.762426 2.552920 1.073012 0.000000 16 H 3.381887 4.257378 3.760103 1.074162 1.810257 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 1.441387 0.003368 0.304421 2 1 0 1.806813 0.002225 1.316427 3 6 0 1.065466 1.212181 -0.250879 4 1 0 1.349003 2.133360 0.224482 5 1 0 0.892513 1.282599 -1.307551 6 6 0 1.074313 -1.203331 -0.255934 7 1 0 0.890631 -1.267442 -1.310399 8 1 0 1.365989 -2.125157 0.212163 9 6 0 -1.438312 -0.007039 -0.305425 10 1 0 -1.799175 -0.010469 -1.319108 11 6 0 -1.065158 -1.211195 0.256533 12 1 0 -1.348267 -2.134805 -0.213191 13 1 0 -0.887884 -1.274845 1.312744 14 6 0 -1.076398 1.205025 0.251470 15 1 0 -0.910733 1.277970 1.309103 16 1 0 -1.366676 2.122514 -0.225789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616319 3.6649943 2.3305829 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 227.7360434760 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) = -231.615174663 A.U. after 11 cycles Convg = 0.6607D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795386 0.000011700 -0.000256859 2 1 -0.000036203 0.000000103 0.000003483 3 6 0.001512968 0.001142079 -0.011590028 4 1 0.000259683 0.000135504 0.000163320 5 1 0.000112962 -0.000085742 -0.000052866 6 6 0.001946162 0.001230039 -0.010813436 7 1 0.000044453 0.000340357 0.000454152 8 1 0.000033144 0.000046099 -0.000002780 9 6 -0.000489353 -0.000006991 -0.000548226 10 1 0.000055344 -0.000001577 0.000070167 11 6 -0.001299627 -0.001495649 0.010673486 12 1 0.000056742 0.000013470 0.000013679 13 1 -0.000003265 0.000000439 -0.000052779 14 6 -0.001444084 -0.001328401 0.011618745 15 1 0.000129388 -0.000050117 0.000383112 16 1 -0.000082928 0.000048687 -0.000063171 ------------------------------------------------------------------- Cartesian Forces: Max 0.011618745 RMS 0.003287426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004236103 RMS 0.001198326 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.10D+00 RLast= 7.91D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01225 0.02015 0.02127 0.02149 0.02371 Eigenvalues --- 0.02481 0.02518 0.02658 0.02767 0.02894 Eigenvalues --- 0.02942 0.03170 0.03592 0.07241 0.12285 Eigenvalues --- 0.12630 0.14901 0.14969 0.15315 0.15568 Eigenvalues --- 0.15675 0.15789 0.15927 0.16145 0.16469 Eigenvalues --- 0.17017 0.28272 0.29940 0.31854 0.33198 Eigenvalues --- 0.33523 0.34403 0.36035 0.36523 0.36587 Eigenvalues --- 0.38430 0.40539 0.46400 0.47636 0.50728 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=-1.22494881D-05. Quartic linear search produced a step of 0.11482. Iteration 1 RMS(Cart)= 0.00251837 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 0.00000 0.00004 0.00003 0.00007 2.03335 R2 2.61227 0.00085 -0.00049 -0.00085 -0.00133 2.61094 R3 2.60814 0.00092 0.00018 0.00135 0.00153 2.60967 R4 5.56257 -0.00111 -0.00096 0.00242 0.00145 5.56402 R5 5.27299 -0.00152 -0.00029 -0.00236 -0.00265 5.27034 R6 5.40028 -0.00055 0.00040 -0.01008 -0.00968 5.39059 R7 2.03085 -0.00030 0.00034 -0.00141 -0.00107 2.02978 R8 2.02776 0.00064 0.00014 -0.00053 -0.00040 2.02736 R9 5.26362 -0.00265 -0.00119 0.00427 0.00308 5.26670 R10 4.15739 -0.00424 0.00000 0.00000 0.00000 4.15739 R11 4.75942 -0.00203 0.00048 -0.00718 -0.00671 4.75271 R12 4.90771 -0.00098 -0.00082 0.00070 -0.00011 4.90759 R13 4.74813 -0.00154 -0.00045 -0.00253 -0.00298 4.74515 R14 2.02628 0.00070 -0.00003 0.00100 0.00098 2.02726 R15 2.02999 0.00071 -0.00019 0.00010 -0.00008 2.02990 R16 5.25970 -0.00080 0.00142 0.00261 0.00403 5.26374 R17 4.15741 -0.00372 0.00000 0.00000 0.00000 4.15740 R18 4.90542 -0.00176 0.00066 0.00078 0.00144 4.90686 R19 4.74922 -0.00155 -0.00036 -0.00055 -0.00091 4.74831 R20 5.35249 0.00028 0.00631 0.00992 0.01622 5.36871 R21 4.73698 -0.00070 0.00393 0.00621 0.01014 4.74712 R22 4.90884 -0.00129 -0.00110 -0.00058 -0.00170 4.90715 R23 2.03336 0.00000 0.00006 -0.00004 0.00002 2.03338 R24 2.60825 0.00101 0.00037 0.00069 0.00106 2.60931 R25 2.61180 0.00149 -0.00054 -0.00076 -0.00129 2.61051 R26 2.02989 0.00102 0.00003 0.00016 0.00019 2.03008 R27 2.02744 0.00076 -0.00003 0.00004 0.00001 2.02745 R28 2.02770 0.00110 0.00000 0.00032 0.00032 2.02802 R29 2.02987 0.00065 -0.00024 0.00031 0.00007 2.02994 A1 2.06135 0.00032 0.00025 -0.00041 -0.00016 2.06119 A2 2.06153 0.00021 -0.00051 0.00017 -0.00034 2.06119 A3 2.12837 -0.00062 0.00026 0.00054 0.00080 2.12917 A4 2.09454 0.00001 0.00047 -0.00039 0.00008 2.09462 A5 2.09070 -0.00069 0.00021 -0.00082 -0.00061 2.09009 A6 2.00628 0.00014 -0.00015 -0.00003 -0.00019 2.00610 A7 2.09105 -0.00032 0.00025 -0.00025 -0.00001 2.09104 A8 2.09572 -0.00043 -0.00039 -0.00017 -0.00057 2.09515 A9 2.00835 0.00010 -0.00013 -0.00088 -0.00101 2.00734 A10 2.06174 0.00024 -0.00006 -0.00064 -0.00070 2.06104 A11 2.06032 0.00051 -0.00001 0.00021 0.00020 2.06053 A12 2.12969 -0.00089 0.00013 -0.00011 0.00001 2.12970 A13 2.09538 -0.00067 -0.00019 0.00012 -0.00007 2.09531 A14 2.09123 -0.00053 -0.00018 -0.00055 -0.00074 2.09049 A15 2.00759 0.00016 0.00002 -0.00010 -0.00009 2.00750 A16 2.09117 -0.00070 0.00049 -0.00033 0.00015 2.09132 A17 2.09355 -0.00040 -0.00011 0.00055 0.00044 2.09399 A18 2.00600 0.00009 -0.00011 0.00036 0.00026 2.00626 D1 0.24861 0.00034 0.00027 0.00391 0.00418 0.25279 D2 2.92099 -0.00093 0.00149 0.00092 0.00241 2.92340 D3 3.11621 -0.00003 0.00017 0.00520 0.00538 3.12159 D4 -0.49460 -0.00130 0.00139 0.00221 0.00361 -0.49099 D5 -2.93356 0.00047 0.00179 0.00462 0.00642 -2.92715 D6 -0.25189 -0.00111 0.00108 0.00118 0.00226 -0.24963 D7 0.48205 0.00083 0.00177 0.00341 0.00519 0.48724 D8 -3.11946 -0.00075 0.00106 -0.00002 0.00103 -3.11843 D9 -0.25187 -0.00152 -0.00050 -0.00021 -0.00071 -0.25258 D10 -2.93108 0.00097 0.00036 0.00114 0.00150 -2.92958 D11 -3.12139 -0.00101 -0.00071 0.00204 0.00133 -3.12006 D12 0.48259 0.00148 0.00014 0.00340 0.00354 0.48613 D13 2.91865 -0.00136 -0.00073 0.00339 0.00265 2.92130 D14 0.24826 0.00102 -0.00134 0.00189 0.00056 0.24882 D15 -0.49481 -0.00191 -0.00052 0.00101 0.00048 -0.49433 D16 3.11798 0.00047 -0.00113 -0.00049 -0.00161 3.11637 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.012337 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-7.066952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191135 -0.511928 -0.347387 2 1 0 0.206590 -1.587697 -0.363493 3 6 0 -0.990031 0.126835 -0.672635 4 1 0 -1.909583 -0.427385 -0.703935 5 1 0 -1.100327 1.175415 -0.474425 6 6 0 1.399734 0.155532 -0.317625 7 1 0 1.423442 1.206380 -0.103124 8 1 0 2.302348 -0.376722 -0.081295 9 6 0 0.537739 1.080478 -2.799594 10 1 0 0.526165 2.156255 -2.780013 11 6 0 1.715931 0.437003 -2.476516 12 1 0 2.637862 0.987442 -2.443016 13 1 0 1.820932 -0.612551 -2.672681 14 6 0 -0.674107 0.418051 -2.830267 15 1 0 -0.703294 -0.631252 -3.053485 16 1 0 -1.574150 0.956105 -3.063337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381651 2.113549 0.000000 4 H 2.132438 2.437296 1.074111 0.000000 5 H 2.128648 3.058615 1.072834 1.810121 0.000000 6 C 1.380978 2.112947 2.416161 3.382397 2.704636 7 H 2.128574 3.058658 2.704554 3.760214 2.551124 8 H 2.132206 2.436862 3.382752 4.258005 3.760569 9 C 2.944352 3.628141 2.787019 3.557362 2.845819 10 H 3.626171 4.467536 3.295214 4.113169 2.987183 11 C 2.785437 3.292778 3.266867 4.127173 3.533402 12 H 3.553342 4.106926 4.127530 5.070049 4.229036 13 H 2.841365 2.981503 3.528228 4.222202 4.069756 14 C 2.788942 3.299034 2.199998 2.600471 2.511027 15 H 2.852579 2.996454 2.515027 2.648978 3.173836 16 H 3.556366 4.114744 2.596987 2.755601 2.641036 6 7 8 9 10 6 C 0.000000 7 H 1.072778 0.000000 8 H 1.074178 1.810847 0.000000 9 C 2.785449 2.840998 3.553368 0.000000 10 H 3.290800 2.978775 4.105347 1.076017 0.000000 11 C 2.200003 2.512067 2.596751 1.380788 2.112695 12 H 2.596597 2.645344 2.747951 2.132210 2.436997 13 H 2.512698 3.173190 2.646253 2.128154 3.058468 14 C 3.268501 3.529657 4.128897 1.381420 2.112944 15 H 3.539306 4.074865 4.234688 2.129471 3.058848 16 H 4.125995 4.220314 5.069145 2.131925 2.435560 11 12 13 14 15 11 C 0.000000 12 H 1.074273 0.000000 13 H 1.072879 1.811104 0.000000 14 C 2.416149 3.382796 2.704106 0.000000 15 H 2.706790 3.762468 2.552857 1.073180 0.000000 16 H 3.382079 4.257561 3.760303 1.074198 1.810577 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 1.440673 0.002232 0.304536 2 1 0 1.805780 0.000883 1.316698 3 6 0 1.067404 1.210968 -0.250971 4 1 0 1.355630 2.131366 0.221793 5 1 0 0.892926 1.280218 -1.307255 6 6 0 1.072970 -1.205182 -0.255862 7 1 0 0.895223 -1.270901 -1.311770 8 1 0 1.362577 -2.126626 0.214166 9 6 0 -1.439987 -0.004595 -0.304529 10 1 0 -1.802388 -0.007586 -1.317677 11 6 0 -1.066663 -1.210023 0.255960 12 1 0 -1.351822 -2.133053 -0.213895 13 1 0 -0.889253 -1.274318 1.312114 14 6 0 -1.074489 1.206109 0.251284 15 1 0 -0.904642 1.278490 1.308464 16 1 0 -1.363475 2.124477 -0.225149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615420 3.6639070 2.3298151 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 227.7204907676 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) = -231.615181889 A.U. after 10 cycles Convg = 0.5957D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177607 -0.000038580 -0.000028478 2 1 0.000000511 0.000008250 -0.000037457 3 6 0.001786072 0.001622002 -0.011017143 4 1 -0.000077639 -0.000108150 -0.000181317 5 1 0.000050675 0.000085573 0.000020130 6 6 0.001634406 0.001342278 -0.011057486 7 1 -0.000022332 0.000064717 0.000045390 8 1 0.000038681 -0.000022960 0.000063309 9 6 -0.000115769 0.000240844 -0.000045563 10 1 0.000026916 0.000003120 0.000021114 11 6 -0.001413240 -0.001496940 0.010924992 12 1 -0.000015591 -0.000019326 -0.000016127 13 1 0.000039975 -0.000010405 -0.000026912 14 6 -0.001810640 -0.001822048 0.011171161 15 1 0.000110173 0.000135246 0.000233442 16 1 -0.000054590 0.000016380 -0.000069053 ------------------------------------------------------------------- Cartesian Forces: Max 0.011171161 RMS 0.003257063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004269384 RMS 0.001207181 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.02D+00 RLast= 2.71D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00837 0.01848 0.02112 0.02228 0.02368 Eigenvalues --- 0.02479 0.02562 0.02660 0.02770 0.02864 Eigenvalues --- 0.02956 0.03236 0.05034 0.07185 0.12281 Eigenvalues --- 0.12880 0.14943 0.14967 0.15328 0.15580 Eigenvalues --- 0.15649 0.15788 0.15947 0.16152 0.16465 Eigenvalues --- 0.17060 0.28260 0.29995 0.32282 0.33349 Eigenvalues --- 0.33577 0.34483 0.36035 0.36524 0.36588 Eigenvalues --- 0.38132 0.41678 0.46704 0.47607 0.50453 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=-6.58899310D-06. Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.00477624 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 0.00002 0.00002 2.03337 R2 2.61094 0.00108 -0.00005 -0.00093 -0.00098 2.60997 R3 2.60967 0.00049 0.00006 0.00087 0.00093 2.61061 R4 5.56402 -0.00115 0.00006 -0.00006 0.00000 5.56401 R5 5.27034 -0.00141 -0.00010 -0.00321 -0.00331 5.26702 R6 5.39059 -0.00045 -0.00038 -0.01080 -0.01119 5.37941 R7 2.02978 0.00013 -0.00004 0.00020 0.00016 2.02994 R8 2.02736 0.00072 -0.00002 0.00023 0.00021 2.02758 R9 5.26670 -0.00287 0.00012 -0.00291 -0.00280 5.26390 R10 4.15739 -0.00427 0.00000 0.00000 0.00000 4.15740 R11 4.75271 -0.00187 -0.00026 -0.00150 -0.00176 4.75095 R12 4.90759 -0.00098 0.00000 -0.00020 -0.00020 4.90739 R13 4.74515 -0.00131 -0.00012 0.00327 0.00315 4.74830 R14 2.02726 0.00047 0.00004 0.00064 0.00068 2.02793 R15 2.02990 0.00077 0.00000 0.00032 0.00031 2.03021 R16 5.26374 -0.00081 0.00016 0.00332 0.00348 5.26721 R17 4.15740 -0.00378 0.00000 0.00000 0.00000 4.15740 R18 4.90686 -0.00179 0.00006 0.00197 0.00203 4.90889 R19 4.74831 -0.00160 -0.00004 -0.00156 -0.00160 4.74671 R20 5.36871 0.00017 0.00064 0.01136 0.01199 5.38070 R21 4.74712 -0.00090 0.00040 0.00289 0.00329 4.75041 R22 4.90715 -0.00131 -0.00007 -0.00035 -0.00041 4.90673 R23 2.03338 0.00000 0.00000 0.00001 0.00001 2.03339 R24 2.60931 0.00096 0.00004 0.00116 0.00120 2.61051 R25 2.61051 0.00191 -0.00005 -0.00015 -0.00020 2.61030 R26 2.03008 0.00095 0.00001 0.00002 0.00003 2.03011 R27 2.02745 0.00080 0.00000 0.00012 0.00012 2.02756 R28 2.02802 0.00084 0.00001 -0.00028 -0.00027 2.02775 R29 2.02994 0.00061 0.00000 0.00017 0.00017 2.03011 A1 2.06119 0.00042 -0.00001 -0.00002 -0.00002 2.06117 A2 2.06119 0.00021 -0.00001 -0.00013 -0.00014 2.06105 A3 2.12917 -0.00075 0.00003 -0.00040 -0.00037 2.12880 A4 2.09462 0.00009 0.00000 0.00096 0.00096 2.09557 A5 2.09009 -0.00056 -0.00002 0.00036 0.00033 2.09042 A6 2.00610 0.00011 -0.00001 0.00092 0.00091 2.00700 A7 2.09104 -0.00034 0.00000 -0.00021 -0.00021 2.09083 A8 2.09515 -0.00050 -0.00002 -0.00038 -0.00040 2.09474 A9 2.00734 0.00017 -0.00004 -0.00033 -0.00037 2.00697 A10 2.06104 0.00034 -0.00003 -0.00019 -0.00022 2.06082 A11 2.06053 0.00053 0.00001 0.00034 0.00035 2.06088 A12 2.12970 -0.00100 0.00000 -0.00010 -0.00011 2.12959 A13 2.09531 -0.00073 0.00000 -0.00018 -0.00019 2.09512 A14 2.09049 -0.00047 -0.00003 -0.00024 -0.00027 2.09023 A15 2.00750 0.00014 0.00000 -0.00029 -0.00029 2.00721 A16 2.09132 -0.00067 0.00001 -0.00006 -0.00005 2.09127 A17 2.09399 -0.00039 0.00002 0.00068 0.00070 2.09469 A18 2.00626 0.00008 0.00001 0.00043 0.00044 2.00669 D1 0.25279 0.00008 0.00016 -0.00125 -0.00109 0.25170 D2 2.92340 -0.00076 0.00009 0.00434 0.00443 2.92783 D3 3.12159 -0.00036 0.00021 -0.00356 -0.00335 3.11823 D4 -0.49099 -0.00121 0.00014 0.00203 0.00217 -0.48882 D5 -2.92715 0.00038 0.00025 0.00161 0.00186 -2.92529 D6 -0.24963 -0.00120 0.00009 -0.00071 -0.00062 -0.25025 D7 0.48724 0.00080 0.00020 0.00390 0.00410 0.49135 D8 -3.11843 -0.00079 0.00004 0.00158 0.00163 -3.11680 D9 -0.25258 -0.00152 -0.00003 0.00069 0.00066 -0.25192 D10 -2.92958 0.00103 0.00006 0.00249 0.00255 -2.92703 D11 -3.12006 -0.00107 0.00005 0.00045 0.00050 -3.11956 D12 0.48613 0.00148 0.00014 0.00224 0.00239 0.48852 D13 2.92130 -0.00136 0.00010 0.00388 0.00398 2.92529 D14 0.24882 0.00100 0.00002 0.00122 0.00124 0.25006 D15 -0.49433 -0.00184 0.00002 0.00405 0.00406 -0.49027 D16 3.11637 0.00052 -0.00006 0.00139 0.00132 3.11769 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.012370 0.001800 NO RMS Displacement 0.004776 0.001200 NO Predicted change in Energy=-3.371031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189690 -0.511773 -0.347522 2 1 0 0.202738 -1.587534 -0.366791 3 6 0 -0.989384 0.130334 -0.671579 4 1 0 -1.910564 -0.421131 -0.706385 5 1 0 -1.096322 1.179538 -0.474220 6 6 0 1.400338 0.152988 -0.317643 7 1 0 1.426787 1.203142 -0.098329 8 1 0 2.301884 -0.382412 -0.083607 9 6 0 0.535973 1.080361 -2.799948 10 1 0 0.522028 2.156135 -2.781470 11 6 0 1.716214 0.439782 -2.475879 12 1 0 2.636630 0.992777 -2.442315 13 1 0 1.824370 -0.609303 -2.673170 14 6 0 -0.674079 0.414864 -2.830194 15 1 0 -0.700152 -0.635367 -3.048703 16 1 0 -1.575762 0.949559 -3.065074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076012 0.000000 3 C 1.381134 2.113084 0.000000 4 H 2.132620 2.437594 1.074197 0.000000 5 H 2.128477 3.058723 1.072947 1.810810 0.000000 6 C 1.381473 2.113310 2.415896 3.382722 2.704003 7 H 2.129187 3.059124 2.705072 3.761105 2.551065 8 H 2.132545 2.436992 3.382465 4.258412 3.760328 9 C 2.944350 3.626150 2.785538 3.552890 2.843103 10 H 3.626608 4.466282 3.292396 4.106797 2.982650 11 C 2.786688 3.293762 3.266729 4.126233 3.530472 12 H 3.555185 4.109700 4.126414 5.068487 4.224122 13 H 2.844350 2.984294 3.531380 4.225327 4.070107 14 C 2.787188 3.293442 2.199999 2.595833 2.512694 15 H 2.846660 2.985713 2.514094 2.645269 3.174711 16 H 3.554912 4.108605 2.596880 2.748508 2.644859 6 7 8 9 10 6 C 0.000000 7 H 1.073136 0.000000 8 H 1.074342 1.811074 0.000000 9 C 2.787290 2.847345 3.554807 0.000000 10 H 3.294612 2.987647 4.109814 1.076023 0.000000 11 C 2.200002 2.513807 2.596531 1.381424 2.113134 12 H 2.597671 2.646175 2.750764 2.132682 2.437205 13 H 2.511851 3.173773 2.642978 2.128616 3.058672 14 C 3.268746 3.535266 4.127438 1.381313 2.113071 15 H 3.534438 4.075376 4.227056 2.129227 3.059022 16 H 4.127962 4.228615 5.069460 2.132329 2.436591 11 12 13 14 15 11 C 0.000000 12 H 1.074288 0.000000 13 H 1.072940 1.811000 0.000000 14 C 2.416539 3.383080 2.704778 0.000000 15 H 2.706085 3.762004 2.552434 1.073038 0.000000 16 H 3.382917 4.258397 3.760923 1.074290 1.810787 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 -1.440467 -0.005314 0.304859 2 1 0 -1.802680 -0.007277 1.318072 3 6 0 -1.065497 -1.211293 -0.254197 4 1 0 -1.348443 -2.134142 0.217173 5 1 0 -0.889775 -1.277090 -1.310609 6 6 0 -1.075211 1.204583 -0.252998 7 1 0 -0.902179 1.273944 -1.309818 8 1 0 -1.364961 2.124236 0.220811 9 6 0 1.440082 0.004743 -0.304676 10 1 0 1.802916 0.005705 -1.317679 11 6 0 1.065795 1.211895 0.253018 12 1 0 1.350334 2.133828 -0.219394 13 1 0 0.890210 1.278909 1.309370 14 6 0 1.074982 -1.204626 0.254033 15 1 0 0.901226 -1.273500 1.310668 16 1 0 1.365246 -2.124542 -0.218830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607758 3.6642503 2.3299823 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 227.7143479952 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) = -231.615184141 A.U. after 13 cycles Convg = 0.5415D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158315 -0.000020333 -0.000107652 2 1 -0.000000881 0.000013313 0.000018123 3 6 0.001466966 0.001520999 -0.011086820 4 1 -0.000016641 -0.000050871 0.000096049 5 1 0.000006668 -0.000021732 -0.000005030 6 6 0.001636830 0.001512355 -0.011080409 7 1 -0.000043814 -0.000150013 -0.000105974 8 1 -0.000063420 0.000043540 0.000066449 9 6 0.000094901 0.000037585 -0.000004972 10 1 -0.000009472 -0.000010880 -0.000003148 11 6 -0.001751225 -0.001536702 0.011085704 12 1 -0.000037588 -0.000006519 -0.000004112 13 1 0.000017989 0.000025171 -0.000037606 14 6 -0.001568927 -0.001429838 0.011086074 15 1 0.000082846 0.000071251 0.000119781 16 1 0.000027455 0.000002675 -0.000036459 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086820 RMS 0.003262770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004109168 RMS 0.001192607 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 6.68D-01 RLast= 2.11D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00863 0.01600 0.02111 0.02212 0.02360 Eigenvalues --- 0.02492 0.02568 0.02624 0.02770 0.02863 Eigenvalues --- 0.02958 0.03267 0.05670 0.07347 0.11815 Eigenvalues --- 0.12909 0.14947 0.15077 0.15329 0.15579 Eigenvalues --- 0.15638 0.15821 0.15950 0.16375 0.16698 Eigenvalues --- 0.17139 0.28279 0.30075 0.32387 0.33357 Eigenvalues --- 0.33580 0.34501 0.35989 0.36537 0.36614 Eigenvalues --- 0.38764 0.40920 0.46921 0.47870 0.51975 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=-1.47340440D-06. Quartic linear search produced a step of -0.24505. Iteration 1 RMS(Cart)= 0.00120219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 -0.00001 -0.00003 -0.00004 2.03333 R2 2.60997 0.00126 0.00024 0.00016 0.00040 2.61036 R3 2.61061 0.00035 -0.00023 -0.00007 -0.00030 2.61031 R4 5.56401 -0.00122 0.00000 0.00032 0.00032 5.56434 R5 5.26702 -0.00134 0.00081 -0.00148 -0.00067 5.26635 R6 5.37941 -0.00035 0.00274 -0.00552 -0.00278 5.37663 R7 2.02994 0.00004 -0.00004 0.00018 0.00014 2.03008 R8 2.02758 0.00067 -0.00005 0.00003 -0.00002 2.02755 R9 5.26390 -0.00257 0.00069 0.00119 0.00188 5.26578 R10 4.15740 -0.00411 0.00000 0.00000 0.00000 4.15739 R11 4.75095 -0.00196 0.00043 -0.00251 -0.00207 4.74888 R12 4.90739 -0.00093 0.00005 0.00124 0.00128 4.90868 R13 4.74830 -0.00142 -0.00077 0.00040 -0.00038 4.74793 R14 2.02793 0.00026 -0.00017 -0.00016 -0.00033 2.02761 R15 2.03021 0.00065 -0.00008 -0.00014 -0.00021 2.03000 R16 5.26721 -0.00089 -0.00085 -0.00023 -0.00108 5.26614 R17 4.15740 -0.00385 0.00000 0.00000 0.00000 4.15740 R18 4.90889 -0.00192 -0.00050 0.00027 -0.00023 4.90866 R19 4.74671 -0.00157 0.00039 0.00077 0.00117 4.74788 R20 5.38070 0.00003 -0.00294 -0.00150 -0.00444 5.37627 R21 4.75041 -0.00089 -0.00081 -0.00074 -0.00155 4.74886 R22 4.90673 -0.00130 0.00010 0.00121 0.00131 4.90804 R23 2.03339 -0.00001 0.00000 -0.00002 -0.00002 2.03337 R24 2.61051 0.00065 -0.00029 0.00001 -0.00028 2.61023 R25 2.61030 0.00151 0.00005 -0.00004 0.00001 2.61031 R26 2.03011 0.00102 -0.00001 -0.00008 -0.00009 2.03002 R27 2.02756 0.00075 -0.00003 -0.00003 -0.00006 2.02750 R28 2.02775 0.00095 0.00007 -0.00024 -0.00018 2.02757 R29 2.03011 0.00050 -0.00004 0.00000 -0.00004 2.03007 A1 2.06117 0.00036 0.00001 0.00011 0.00011 2.06128 A2 2.06105 0.00015 0.00004 0.00018 0.00022 2.06126 A3 2.12880 -0.00059 0.00009 -0.00011 -0.00002 2.12878 A4 2.09557 -0.00005 -0.00023 -0.00026 -0.00049 2.09508 A5 2.09042 -0.00052 -0.00008 -0.00009 -0.00017 2.09024 A6 2.00700 0.00008 -0.00022 0.00035 0.00012 2.00713 A7 2.09083 -0.00031 0.00005 -0.00046 -0.00041 2.09042 A8 2.09474 -0.00051 0.00010 0.00020 0.00030 2.09505 A9 2.00697 0.00014 0.00009 -0.00002 0.00007 2.00704 A10 2.06082 0.00039 0.00005 0.00033 0.00039 2.06120 A11 2.06088 0.00054 -0.00009 0.00033 0.00024 2.06112 A12 2.12959 -0.00106 0.00003 -0.00062 -0.00060 2.12900 A13 2.09512 -0.00081 0.00005 -0.00015 -0.00010 2.09502 A14 2.09023 -0.00048 0.00007 0.00006 0.00013 2.09035 A15 2.00721 0.00018 0.00007 -0.00013 -0.00006 2.00715 A16 2.09127 -0.00070 0.00001 -0.00078 -0.00077 2.09050 A17 2.09469 -0.00040 -0.00017 0.00033 0.00016 2.09485 A18 2.00669 0.00010 -0.00011 0.00043 0.00032 2.00702 D1 0.25170 0.00025 0.00027 -0.00030 -0.00004 0.25166 D2 2.92783 -0.00092 -0.00109 -0.00023 -0.00132 2.92651 D3 3.11823 -0.00007 0.00082 0.00047 0.00129 3.11952 D4 -0.48882 -0.00123 -0.00053 0.00054 0.00001 -0.48881 D5 -2.92529 0.00046 -0.00046 -0.00016 -0.00061 -2.92590 D6 -0.25025 -0.00116 0.00015 -0.00085 -0.00069 -0.25094 D7 0.49135 0.00074 -0.00101 -0.00092 -0.00192 0.48942 D8 -3.11680 -0.00087 -0.00040 -0.00161 -0.00201 -3.11881 D9 -0.25192 -0.00161 -0.00016 0.00052 0.00035 -0.25156 D10 -2.92703 0.00102 -0.00062 0.00109 0.00047 -2.92656 D11 -3.11956 -0.00116 -0.00012 0.00030 0.00018 -3.11938 D12 0.48852 0.00148 -0.00058 0.00087 0.00029 0.48880 D13 2.92529 -0.00144 -0.00098 0.00154 0.00057 2.92586 D14 0.25006 0.00095 -0.00030 0.00148 0.00118 0.25124 D15 -0.49027 -0.00192 -0.00100 0.00176 0.00077 -0.48950 D16 3.11769 0.00047 -0.00032 0.00170 0.00138 3.11907 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003317 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.041543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189790 -0.512084 -0.347901 2 1 0 0.203122 -1.587835 -0.366328 3 6 0 -0.989844 0.129671 -0.671518 4 1 0 -1.910756 -0.422468 -0.705042 5 1 0 -1.097071 1.178743 -0.473683 6 6 0 1.399968 0.153201 -0.318041 7 1 0 1.425330 1.203487 -0.100084 8 1 0 2.301663 -0.381126 -0.082643 9 6 0 0.536546 1.080909 -2.799908 10 1 0 0.523202 2.156679 -2.781440 11 6 0 1.716173 0.439280 -2.476322 12 1 0 2.636965 0.991556 -2.442721 13 1 0 1.823574 -0.609762 -2.674084 14 6 0 -0.673726 0.415787 -2.829804 15 1 0 -0.699316 -0.634460 -3.047828 16 1 0 -1.575233 0.950382 -3.065483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381345 2.113323 0.000000 4 H 2.132574 2.437476 1.074272 0.000000 5 H 2.128551 3.058755 1.072935 1.810936 0.000000 6 C 1.381314 2.113287 2.415927 3.382612 2.703917 7 H 2.128652 3.058784 2.704198 3.760210 2.550039 8 H 2.132492 2.437314 3.382559 4.258353 3.759987 9 C 2.944522 3.627076 2.786533 3.554981 2.844222 10 H 3.627061 4.467282 3.293910 4.109450 2.984524 11 C 2.786596 3.294024 3.267370 4.127306 3.531531 12 H 3.554979 4.109533 4.127197 5.069592 4.225539 13 H 2.844279 2.984666 3.531622 4.225805 4.070710 14 C 2.786834 3.294249 2.199998 2.597600 2.512495 15 H 2.845188 2.985593 2.512997 2.645973 3.173664 16 H 3.555188 4.109809 2.597559 2.751176 2.645414 6 7 8 9 10 6 C 0.000000 7 H 1.072963 0.000000 8 H 1.074231 1.810874 0.000000 9 C 2.786720 2.844998 3.554816 0.000000 10 H 3.294082 2.985310 4.109366 1.076011 0.000000 11 C 2.200001 2.512988 2.597223 1.381273 2.113229 12 H 2.597550 2.645925 2.750755 2.132447 2.437260 13 H 2.512468 3.173633 2.645073 2.128530 3.058707 14 C 3.267738 3.532404 4.127336 1.381318 2.113216 15 H 3.532583 4.072023 4.226391 2.128688 3.058753 16 H 4.127439 4.226231 5.069573 2.132411 2.437060 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.072909 1.810899 0.000000 14 C 2.416013 3.382605 2.704164 0.000000 15 H 2.704463 3.760433 2.550542 1.072944 0.000000 16 H 3.382556 4.258185 3.760203 1.074267 1.810874 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 -1.440390 0.000915 -0.304887 2 1 0 -1.803623 0.001162 -1.317715 3 6 0 -1.069470 1.208628 0.253648 4 1 0 -1.356684 2.130076 -0.218052 5 1 0 -0.894182 1.275410 1.310059 6 6 0 -1.071235 -1.207298 0.253659 7 1 0 -0.896549 -1.274628 1.310163 8 1 0 -1.359231 -2.128276 -0.218390 9 6 0 1.440323 -0.000953 0.304781 10 1 0 1.803523 -0.001194 1.317642 11 6 0 1.069477 -1.208656 -0.253647 12 1 0 1.356652 -2.129998 0.218216 13 1 0 0.894155 -1.275620 -1.310014 14 6 0 1.071246 1.207356 -0.253619 15 1 0 0.896607 1.274921 -1.310096 16 1 0 1.359623 2.128186 0.218571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617096 3.6638793 2.3300805 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 227.7202645290 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) = -231.615185305 A.U. after 13 cycles Convg = 0.6953D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009673 0.000020034 -0.000023712 2 1 -0.000001325 0.000002776 -0.000004490 3 6 0.001630797 0.001472900 -0.011065498 4 1 0.000014945 0.000004187 -0.000003523 5 1 -0.000005631 -0.000019733 -0.000000858 6 6 0.001606271 0.001492047 -0.011063741 7 1 -0.000008053 -0.000033037 -0.000038967 8 1 0.000008705 -0.000014293 0.000022240 9 6 -0.000010013 0.000035812 0.000011540 10 1 0.000005016 -0.000012119 -0.000000505 11 6 -0.001625816 -0.001481925 0.011061706 12 1 0.000007630 0.000003499 0.000003928 13 1 0.000002554 0.000000784 -0.000002568 14 6 -0.001631061 -0.001482955 0.011065830 15 1 0.000013855 0.000018109 0.000035649 16 1 0.000001798 -0.000006082 0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.011065830 RMS 0.003256431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004158329 RMS 0.001195994 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 1.12D+00 RLast= 7.96D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00982 0.01354 0.02114 0.02221 0.02375 Eigenvalues --- 0.02501 0.02562 0.02640 0.02766 0.02824 Eigenvalues --- 0.02962 0.03308 0.05873 0.07475 0.11878 Eigenvalues --- 0.13090 0.14949 0.15094 0.15331 0.15593 Eigenvalues --- 0.15633 0.15850 0.15960 0.16371 0.16808 Eigenvalues --- 0.17211 0.28311 0.30180 0.32603 0.33388 Eigenvalues --- 0.33817 0.34553 0.36034 0.36527 0.36623 Eigenvalues --- 0.38657 0.41527 0.47010 0.47859 0.52777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.81076611D-08. Quartic linear search produced a step of 0.16083. Iteration 1 RMS(Cart)= 0.00025636 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 -0.00001 -0.00001 -0.00001 2.03332 R2 2.61036 0.00112 0.00006 -0.00009 -0.00002 2.61034 R3 2.61031 0.00044 -0.00005 -0.00002 -0.00006 2.61024 R4 5.56434 -0.00124 0.00005 -0.00007 -0.00002 5.56432 R5 5.26635 -0.00135 -0.00011 -0.00026 -0.00036 5.26599 R6 5.37663 -0.00029 -0.00045 -0.00102 -0.00147 5.37515 R7 2.03008 -0.00001 0.00002 -0.00006 -0.00004 2.03004 R8 2.02755 0.00066 0.00000 -0.00006 -0.00007 2.02749 R9 5.26578 -0.00270 0.00030 -0.00003 0.00027 5.26605 R10 4.15739 -0.00416 0.00000 0.00000 0.00000 4.15739 R11 4.74888 -0.00192 -0.00033 -0.00048 -0.00081 4.74806 R12 4.90868 -0.00095 0.00021 -0.00010 0.00010 4.90878 R13 4.74793 -0.00139 -0.00006 0.00031 0.00025 4.74818 R14 2.02761 0.00037 -0.00005 -0.00005 -0.00010 2.02750 R15 2.03000 0.00075 -0.00003 0.00007 0.00004 2.03004 R16 5.26614 -0.00087 -0.00017 -0.00001 -0.00018 5.26596 R17 4.15740 -0.00383 0.00000 0.00000 0.00000 4.15740 R18 4.90866 -0.00188 -0.00004 -0.00008 -0.00012 4.90854 R19 4.74788 -0.00160 0.00019 -0.00005 0.00014 4.74801 R20 5.37627 0.00011 -0.00071 -0.00041 -0.00112 5.37514 R21 4.74886 -0.00089 -0.00025 -0.00050 -0.00075 4.74811 R22 4.90804 -0.00133 0.00021 0.00029 0.00050 4.90854 R23 2.03337 -0.00001 0.00000 -0.00003 -0.00004 2.03333 R24 2.61023 0.00076 -0.00005 0.00007 0.00003 2.61025 R25 2.61031 0.00167 0.00000 0.00002 0.00002 2.61034 R26 2.03002 0.00104 -0.00001 0.00005 0.00003 2.03006 R27 2.02750 0.00078 -0.00001 0.00001 0.00000 2.02750 R28 2.02757 0.00098 -0.00003 -0.00003 -0.00006 2.02751 R29 2.03007 0.00052 -0.00001 -0.00001 -0.00002 2.03005 A1 2.06128 0.00038 0.00002 -0.00004 -0.00002 2.06126 A2 2.06126 0.00017 0.00004 -0.00001 0.00003 2.06129 A3 2.12878 -0.00064 0.00000 0.00002 0.00002 2.12880 A4 2.09508 0.00003 -0.00008 0.00002 -0.00006 2.09502 A5 2.09024 -0.00052 -0.00003 0.00009 0.00006 2.09030 A6 2.00713 0.00004 0.00002 0.00001 0.00003 2.00716 A7 2.09042 -0.00028 -0.00007 -0.00001 -0.00008 2.09034 A8 2.09505 -0.00053 0.00005 -0.00003 0.00002 2.09507 A9 2.00704 0.00016 0.00001 0.00007 0.00008 2.00712 A10 2.06120 0.00034 0.00006 0.00000 0.00006 2.06126 A11 2.06112 0.00051 0.00004 0.00008 0.00012 2.06124 A12 2.12900 -0.00099 -0.00010 -0.00006 -0.00015 2.12884 A13 2.09502 -0.00076 -0.00002 0.00005 0.00004 2.09505 A14 2.09035 -0.00050 0.00002 0.00000 0.00002 2.09038 A15 2.00715 0.00017 -0.00001 0.00000 -0.00001 2.00713 A16 2.09050 -0.00063 -0.00012 -0.00004 -0.00016 2.09033 A17 2.09485 -0.00040 0.00003 0.00012 0.00015 2.09501 A18 2.00702 0.00006 0.00005 0.00006 0.00012 2.00713 D1 0.25166 0.00019 -0.00001 -0.00025 -0.00026 0.25141 D2 2.92651 -0.00086 -0.00021 0.00002 -0.00019 2.92632 D3 3.11952 -0.00018 0.00021 -0.00035 -0.00015 3.11938 D4 -0.48881 -0.00124 0.00000 -0.00008 -0.00008 -0.48889 D5 -2.92590 0.00040 -0.00010 -0.00038 -0.00048 -2.92638 D6 -0.25094 -0.00115 -0.00011 -0.00030 -0.00041 -0.25136 D7 0.48942 0.00075 -0.00031 -0.00027 -0.00058 0.48884 D8 -3.11881 -0.00081 -0.00032 -0.00019 -0.00052 -3.11933 D9 -0.25156 -0.00158 0.00006 0.00022 0.00028 -0.25129 D10 -2.92656 0.00100 0.00007 0.00010 0.00017 -2.92639 D11 -3.11938 -0.00111 0.00003 0.00013 0.00016 -3.11923 D12 0.48880 0.00146 0.00005 0.00000 0.00005 0.48885 D13 2.92586 -0.00141 0.00009 0.00041 0.00050 2.92635 D14 0.25124 0.00093 0.00019 0.00003 0.00022 0.25146 D15 -0.48950 -0.00191 0.00012 0.00049 0.00061 -0.48889 D16 3.11907 0.00043 0.00022 0.00011 0.00033 3.11940 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-7.627780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0011 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.9445 -DE/DX = -0.0012 ! ! R5 R(1,14) 2.7868 -DE/DX = -0.0014 ! ! R6 R(1,15) 2.8452 -DE/DX = -0.0003 ! ! R7 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0729 -DE/DX = 0.0007 ! ! R9 R(3,9) 2.7865 -DE/DX = -0.0027 ! ! R10 R(3,14) 2.2 -DE/DX = -0.0042 ! ! R11 R(3,15) 2.513 -DE/DX = -0.0019 ! ! R12 R(3,16) 2.5976 -DE/DX = -0.001 ! ! R13 R(5,14) 2.5125 -DE/DX = -0.0014 ! ! R14 R(6,7) 1.073 -DE/DX = 0.0004 ! ! R15 R(6,8) 1.0742 -DE/DX = 0.0007 ! ! R16 R(6,9) 2.7867 -DE/DX = -0.0009 ! ! R17 R(6,11) 2.2 -DE/DX = -0.0038 ! ! R18 R(6,12) 2.5976 -DE/DX = -0.0019 ! ! R19 R(6,13) 2.5125 -DE/DX = -0.0016 ! ! R20 R(7,9) 2.845 -DE/DX = 0.0001 ! ! R21 R(7,11) 2.513 -DE/DX = -0.0009 ! ! R22 R(8,11) 2.5972 -DE/DX = -0.0013 ! ! R23 R(9,10) 1.076 -DE/DX = 0.0 ! ! R24 R(9,11) 1.3813 -DE/DX = 0.0008 ! ! R25 R(9,14) 1.3813 -DE/DX = 0.0017 ! ! R26 R(11,12) 1.0742 -DE/DX = 0.001 ! ! R27 R(11,13) 1.0729 -DE/DX = 0.0008 ! ! R28 R(14,15) 1.0729 -DE/DX = 0.001 ! ! R29 R(14,16) 1.0743 -DE/DX = 0.0005 ! ! A1 A(2,1,3) 118.1026 -DE/DX = 0.0004 ! ! A2 A(2,1,6) 118.1018 -DE/DX = 0.0002 ! ! A3 A(3,1,6) 121.9702 -DE/DX = -0.0006 ! ! A4 A(1,3,4) 120.0393 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7622 -DE/DX = -0.0005 ! ! A6 A(4,3,5) 115.0 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.7722 -DE/DX = -0.0003 ! ! A8 A(1,6,8) 120.0373 -DE/DX = -0.0005 ! ! A9 A(7,6,8) 114.9949 -DE/DX = 0.0002 ! ! A10 A(10,9,11) 118.0983 -DE/DX = 0.0003 ! ! A11 A(10,9,14) 118.0934 -DE/DX = 0.0005 ! ! A12 A(11,9,14) 121.9825 -DE/DX = -0.001 ! ! A13 A(9,11,12) 120.0355 -DE/DX = -0.0008 ! ! A14 A(9,11,13) 119.7684 -DE/DX = -0.0005 ! ! A15 A(12,11,13) 115.0009 -DE/DX = 0.0002 ! ! A16 A(9,14,15) 119.7768 -DE/DX = -0.0006 ! ! A17 A(9,14,16) 120.0263 -DE/DX = -0.0004 ! ! A18 A(15,14,16) 114.9935 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 14.4192 -DE/DX = 0.0002 ! ! D2 D(2,1,3,5) 167.6768 -DE/DX = -0.0009 ! ! D3 D(6,1,3,4) 178.7356 -DE/DX = -0.0002 ! ! D4 D(6,1,3,5) -28.0067 -DE/DX = -0.0012 ! ! D5 D(2,1,6,7) -167.6416 -DE/DX = 0.0004 ! ! D6 D(2,1,6,8) -14.378 -DE/DX = -0.0011 ! ! D7 D(3,1,6,7) 28.0419 -DE/DX = 0.0007 ! ! D8 D(3,1,6,8) -178.6945 -DE/DX = -0.0008 ! ! D9 D(10,9,11,12) -14.4135 -DE/DX = -0.0016 ! ! D10 D(10,9,11,13) -167.6798 -DE/DX = 0.001 ! ! D11 D(14,9,11,12) -178.7274 -DE/DX = -0.0011 ! ! D12 D(14,9,11,13) 28.0063 -DE/DX = 0.0015 ! ! D13 D(10,9,14,15) 167.6392 -DE/DX = -0.0014 ! ! D14 D(10,9,14,16) 14.3949 -DE/DX = 0.0009 ! ! D15 D(11,9,14,15) -28.0461 -DE/DX = -0.0019 ! ! D16 D(11,9,14,16) 178.7096 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189790 -0.512084 -0.347901 2 1 0 0.203122 -1.587835 -0.366328 3 6 0 -0.989844 0.129671 -0.671518 4 1 0 -1.910756 -0.422468 -0.705042 5 1 0 -1.097071 1.178743 -0.473683 6 6 0 1.399968 0.153201 -0.318041 7 1 0 1.425330 1.203487 -0.100084 8 1 0 2.301663 -0.381126 -0.082643 9 6 0 0.536546 1.080909 -2.799908 10 1 0 0.523202 2.156679 -2.781440 11 6 0 1.716173 0.439280 -2.476322 12 1 0 2.636965 0.991556 -2.442721 13 1 0 1.823574 -0.609762 -2.674084 14 6 0 -0.673726 0.415787 -2.829804 15 1 0 -0.699316 -0.634460 -3.047828 16 1 0 -1.575233 0.950382 -3.065483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381345 2.113323 0.000000 4 H 2.132574 2.437476 1.074272 0.000000 5 H 2.128551 3.058755 1.072935 1.810936 0.000000 6 C 1.381314 2.113287 2.415927 3.382612 2.703917 7 H 2.128652 3.058784 2.704198 3.760210 2.550039 8 H 2.132492 2.437314 3.382559 4.258353 3.759987 9 C 2.944522 3.627076 2.786533 3.554981 2.844222 10 H 3.627061 4.467282 3.293910 4.109450 2.984524 11 C 2.786596 3.294024 3.267370 4.127306 3.531531 12 H 3.554979 4.109533 4.127197 5.069592 4.225539 13 H 2.844279 2.984666 3.531622 4.225805 4.070710 14 C 2.786834 3.294249 2.199998 2.597600 2.512495 15 H 2.845188 2.985593 2.512997 2.645973 3.173664 16 H 3.555188 4.109809 2.597559 2.751176 2.645414 6 7 8 9 10 6 C 0.000000 7 H 1.072963 0.000000 8 H 1.074231 1.810874 0.000000 9 C 2.786720 2.844998 3.554816 0.000000 10 H 3.294082 2.985310 4.109366 1.076011 0.000000 11 C 2.200001 2.512988 2.597223 1.381273 2.113229 12 H 2.597550 2.645925 2.750755 2.132447 2.437260 13 H 2.512468 3.173633 2.645073 2.128530 3.058707 14 C 3.267738 3.532404 4.127336 1.381318 2.113216 15 H 3.532583 4.072023 4.226391 2.128688 3.058753 16 H 4.127439 4.226231 5.069573 2.132411 2.437060 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.072909 1.810899 0.000000 14 C 2.416013 3.382605 2.704164 0.000000 15 H 2.704463 3.760433 2.550542 1.072944 0.000000 16 H 3.382556 4.258185 3.760203 1.074267 1.810874 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 -1.440390 0.000915 -0.304887 2 1 0 -1.803623 0.001162 -1.317715 3 6 0 -1.069470 1.208628 0.253648 4 1 0 -1.356684 2.130076 -0.218052 5 1 0 -0.894182 1.275410 1.310059 6 6 0 -1.071235 -1.207298 0.253659 7 1 0 -0.896549 -1.274628 1.310163 8 1 0 -1.359231 -2.128276 -0.218390 9 6 0 1.440323 -0.000953 0.304781 10 1 0 1.803523 -0.001194 1.317642 11 6 0 1.069477 -1.208656 -0.253647 12 1 0 1.356652 -2.129998 0.218216 13 1 0 0.894155 -1.275620 -1.310014 14 6 0 1.071246 1.207356 -0.253619 15 1 0 0.896607 1.274921 -1.310096 16 1 0 1.359623 2.128186 0.218571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617096 3.6638793 2.3300805 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31971 0.32722 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41749 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88083 0.88578 Alpha virt. eigenvalues -- 0.93209 0.98205 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07224 1.08352 1.11643 1.13239 1.18320 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30328 1.31630 1.33879 Alpha virt. eigenvalues -- 1.34738 1.38111 1.40392 1.41090 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51039 1.60783 1.64797 1.65630 Alpha virt. eigenvalues -- 1.75795 1.86356 1.97260 2.23372 2.26206 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272769 0.405888 0.441276 -0.046095 -0.051675 0.441326 2 H 0.405888 0.464205 -0.040894 -0.002138 0.002195 -0.040898 3 C 0.441276 -0.040894 5.304090 0.389704 0.397101 -0.106026 4 H -0.046095 -0.002138 0.389704 0.470940 -0.023618 0.003064 5 H -0.051675 0.002195 0.397101 -0.023618 0.469734 0.000590 6 C 0.441326 -0.040898 -0.106026 0.003064 0.000590 5.304127 7 H -0.051650 0.002195 0.000585 -0.000016 0.001813 0.397097 8 H -0.046109 -0.002139 0.003065 -0.000058 -0.000016 0.389702 9 C -0.038472 0.000026 -0.036309 0.000512 -0.003746 -0.036280 10 H 0.000026 0.000003 0.000133 -0.000007 0.000266 0.000131 11 C -0.036305 0.000133 -0.016860 0.000124 0.000323 0.096373 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006577 13 H -0.003745 0.000265 0.000323 -0.000005 0.000002 -0.011862 14 C -0.036273 0.000130 0.096443 -0.006581 -0.011865 -0.016855 15 H -0.003739 0.000265 -0.011841 -0.000245 0.000523 0.000321 16 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051650 -0.046109 -0.038472 0.000026 -0.036305 0.000512 2 H 0.002195 -0.002139 0.000026 0.000003 0.000133 -0.000007 3 C 0.000585 0.003065 -0.036309 0.000133 -0.016860 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001813 -0.000016 -0.003746 0.000266 0.000323 -0.000005 6 C 0.397097 0.389702 -0.036280 0.000131 0.096373 -0.006577 7 H 0.469713 -0.023627 -0.003742 0.000265 -0.011841 -0.000245 8 H -0.023627 0.470953 0.000513 -0.000007 -0.006582 -0.000047 9 C -0.003742 0.000513 5.272740 0.405895 0.441310 -0.046110 10 H 0.000265 -0.000007 0.405895 0.464246 -0.040910 -0.002140 11 C -0.011841 -0.006582 0.441310 -0.040910 5.304143 0.389712 12 H -0.000245 -0.000047 -0.046110 -0.002140 0.389712 0.470940 13 H 0.000523 -0.000246 -0.051668 0.002196 0.397106 -0.023619 14 C 0.000321 0.000124 0.441283 -0.040913 -0.105992 0.003064 15 H 0.000002 -0.000005 -0.051643 0.002195 0.000586 -0.000016 16 H -0.000005 0.000000 -0.046126 -0.002142 0.003066 -0.000058 13 14 15 16 1 C -0.003745 -0.036273 -0.003739 0.000512 2 H 0.000265 0.000130 0.000265 -0.000007 3 C 0.000323 0.096443 -0.011841 -0.006576 4 H -0.000005 -0.006581 -0.000245 -0.000047 5 H 0.000002 -0.011865 0.000523 -0.000245 6 C -0.011862 -0.016855 0.000321 0.000124 7 H 0.000523 0.000321 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051668 0.441283 -0.051643 -0.046126 10 H 0.002196 -0.040913 0.002195 -0.002142 11 C 0.397106 -0.105992 0.000586 0.003066 12 H -0.023619 0.003064 -0.000016 -0.000058 13 H 0.469715 0.000589 0.001811 -0.000016 14 C 0.000589 5.304109 0.397091 0.389705 15 H 0.001811 0.397091 0.469716 -0.023629 16 H -0.000016 0.389705 -0.023629 0.470994 Mulliken atomic charges: 1 1 C -0.248247 2 H 0.210777 3 C -0.414336 4 H 0.214467 5 H 0.218623 6 C -0.414356 7 H 0.218613 8 H 0.214481 9 C -0.248184 10 H 0.210764 11 C -0.414384 12 H 0.214473 13 H 0.218630 14 C -0.414381 15 H 0.218608 16 H 0.214453 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 2 H 0.000000 3 C 0.018754 4 H 0.000000 5 H 0.000000 6 C 0.018737 7 H 0.000000 8 H 0.000000 9 C -0.037420 10 H 0.000000 11 C 0.018719 12 H 0.000000 13 H 0.000000 14 C 0.018680 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9764 YY= -35.6213 ZZ= -36.6086 XY= 0.0059 XZ= 1.9051 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2410 YY= 3.1141 ZZ= 2.1268 XY= 0.0059 XZ= 1.9051 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0023 ZZZ= -0.0001 XYY= 0.0003 XXY= 0.0020 XXZ= -0.0002 XZZ= -0.0004 YZZ= -0.0003 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9094 YYYY= -307.7660 ZZZZ= -87.0892 XXXY= 0.0408 XXXZ= 13.5669 YYYX= 0.0072 YYYZ= -0.0082 ZZZX= 2.5934 ZZZY= -0.0048 XXYY= -116.4153 XXZZ= -78.7488 YYZZ= -68.7592 XXYZ= -0.0067 YYXZ= 4.1290 ZZXY= 0.0069 N-N= 2.277202645290D+02 E-N=-9.937131764375D+02 KE= 2.311156782858D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt=modredun dant hf/3-21g geom=connectivity||Cope Rearrangement Tutorial Chair TS via frozen geometry||0,1|C,0.1897896042,-0.5120841701,-0.3479005876|H, 0.2031217502,-1.5878353711,-0.3663276819|C,-0.9898440996,0.1296707597, -0.6715180258|H,-1.9107561029,-0.4224679751,-0.7050422888|H,-1.0970711 596,1.1787431815,-0.4736827642|C,1.3999683344,0.1532010724,-0.31804063 34|H,1.4253302557,1.2034872029,-0.1000841611|H,2.3016633331,-0.3811260 843,-0.082642802|C,0.5365457133,1.0809092231,-2.7999077965|H,0.5232020 166,2.1566793074,-2.781439598|C,1.716172792,0.4392799804,-2.4763222782 |H,2.6369652272,0.9915559313,-2.4427209351|H,1.8235736522,-0.609761823 9,-2.6740843249|C,-0.6737259125,0.4157868213,-2.8298035988|H,-0.699315 7745,-0.6344602269,-3.0478283389|H,-1.5752325697,0.9503817414,-3.06548 25949||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6151853|RMSD=6.953e- 009|RMSF=3.256e-003|Thermal=0.|Dipole=0.0000875,0.0000324,0.0000145|PG =C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 16:08:19 2011.