Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815optpdt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99071 0.13932 0. C -1.68809 1.34729 -0.00068 H -1.54047 -0.813 0.00045 H -2.7877 1.34748 -0.00086 C -0.99049 2.5555 -0.00168 H -1.29889 3.08972 -0.87598 H -1.29967 3.0914 0.87132 C 0.40433 2.55558 -0.0012 H 0.71264 3.09143 0.87213 H 0.71339 3.08996 -0.87517 C 1.10199 1.34707 0. H 1.719 1.34726 0.87418 H 1.7205 1.3462 -0.87312 C 0.40445 0.13932 0. H 0.71352 -0.39557 0.87365 H 0.71336 -0.39566 -0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,14) 1.3952 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,5) 1.3951 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3948 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.3954 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.3947 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0043 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9985 estimate D2E/DX2 ! ! A3 A(3,1,14) 119.9972 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.008 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.992 estimate D2E/DX2 ! ! A7 A(2,5,6) 106.7884 estimate D2E/DX2 ! ! A8 A(2,5,7) 106.7781 estimate D2E/DX2 ! ! A9 A(2,5,8) 120.0047 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 106.7665 estimate D2E/DX2 ! ! A12 A(7,5,8) 106.7768 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.765 estimate D2E/DX2 ! ! A14 A(5,8,10) 106.7731 estimate D2E/DX2 ! ! A15 A(5,8,11) 119.994 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 106.7955 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.7873 estimate D2E/DX2 ! ! A19 A(8,11,12) 106.7888 estimate D2E/DX2 ! ! A20 A(8,11,13) 106.7981 estimate D2E/DX2 ! ! A21 A(8,11,14) 119.9942 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.7716 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.7622 estimate D2E/DX2 ! ! A25 A(1,14,11) 120.0086 estimate D2E/DX2 ! ! A26 A(1,14,15) 106.7891 estimate D2E/DX2 ! ! A27 A(1,14,16) 106.7803 estimate D2E/DX2 ! ! A28 A(11,14,15) 106.7637 estimate D2E/DX2 ! ! A29 A(11,14,16) 106.7725 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0056 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9798 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 179.9892 estimate D2E/DX2 ! ! D4 D(14,1,2,5) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 0.0323 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 121.5093 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -121.449 estimate D2E/DX2 ! ! D8 D(3,1,14,11) -179.9729 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -58.4959 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 58.5457 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 121.4398 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -121.52 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -0.0376 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -58.5345 estimate D2E/DX2 ! ! D15 D(4,2,5,7) 58.5057 estimate D2E/DX2 ! ! D16 D(4,2,5,8) 179.9881 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -121.4758 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 121.498 estimate D2E/DX2 ! ! D19 D(2,5,8,11) 0.0131 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 117.0361 estimate D2E/DX2 ! ! D21 D(6,5,8,10) 0.0098 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -121.475 estimate D2E/DX2 ! ! D23 D(7,5,8,9) 0.0073 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -117.0189 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 121.4962 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -121.443 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 121.5067 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 0.0341 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 0.0308 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -117.0195 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 121.508 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 117.0791 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 0.0288 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -121.4438 estimate D2E/DX2 ! ! D35 D(8,11,14,1) -0.0568 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -121.5464 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 121.4283 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 121.4288 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -0.0607 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -117.086 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -121.5471 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 116.9634 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -0.0619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 0.139319 0.000000 2 6 0 -1.688094 1.347295 -0.000682 3 1 0 -1.540471 -0.812998 0.000450 4 1 0 -2.787698 1.347478 -0.000862 5 6 0 -0.990493 2.555501 -0.001678 6 1 0 -1.298887 3.089716 -0.875982 7 1 0 -1.299672 3.091396 0.871320 8 6 0 0.404332 2.555579 -0.001199 9 1 0 0.712640 3.091431 0.872133 10 1 0 0.713386 3.089959 -0.875169 11 6 0 1.101986 1.347070 0.000000 12 1 0 1.719000 1.347264 0.874182 13 1 0 1.720501 1.346204 -0.873120 14 6 0 0.404448 0.139319 0.000000 15 1 0 0.713518 -0.395573 0.873651 16 1 0 0.713360 -0.395664 -0.873651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 H 1.099610 2.165331 0.000000 4 H 2.165365 1.099604 2.494641 0.000000 5 C 2.416183 1.395138 3.413102 2.165471 0.000000 6 H 3.093082 1.988382 4.007202 2.453117 1.070000 7 H 3.093447 1.988253 4.007579 2.452789 1.070000 8 C 2.790065 2.416236 3.889675 3.412999 1.394825 9 H 3.518094 3.093112 4.591395 4.006976 1.987820 10 H 3.517975 3.093334 4.591259 4.007274 1.987922 11 C 2.416205 2.790080 3.412986 3.889684 2.416356 12 H 3.092873 3.517624 4.006780 4.590864 3.093270 13 H 3.093475 3.518475 4.007395 4.591807 3.093751 14 C 1.395160 2.416183 2.165553 3.413128 2.789946 15 H 1.988410 3.093507 2.452996 4.007682 3.518336 16 H 1.988299 3.093051 2.453156 4.007207 3.517503 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.987839 1.987968 0.000000 9 H 2.664986 2.012312 1.070000 0.000000 10 H 2.012273 2.665075 1.070000 1.747303 0.000000 11 C 3.093275 3.093514 1.395427 1.988719 1.988616 12 H 3.899597 3.486314 1.988635 2.013674 2.666172 13 H 3.486624 3.900026 1.988752 2.665991 2.013695 14 C 3.517604 3.518236 2.416260 3.093633 3.093161 15 H 4.388420 4.026399 3.093583 3.487004 3.899655 16 H 4.024552 4.388258 3.092977 3.899692 3.485624 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.394712 1.987806 1.987689 0.000000 15 H 1.987707 2.012082 2.664397 1.070000 0.000000 16 H 1.987818 2.665339 2.012074 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696433 1.266335 -0.000058 2 6 0 -0.698396 1.265267 -0.000245 3 1 0 1.245581 2.219005 -0.000072 4 1 0 -1.249059 2.217054 -0.000313 5 6 0 -1.395040 0.056509 0.000198 6 1 0 -2.012424 0.055936 0.874118 7 1 0 -2.013184 0.055947 -0.873185 8 6 0 -0.696803 -1.150968 0.000034 9 1 0 -1.005771 -1.686039 -0.873544 10 1 0 -1.005211 -1.686121 0.873759 11 6 0 0.698624 -1.149869 -0.000297 12 1 0 1.007902 -1.684001 -0.874339 13 1 0 1.008483 -1.684943 0.872963 14 6 0 1.394905 0.058607 0.000257 15 1 0 2.013214 0.058933 -0.873010 16 1 0 2.012126 0.058943 0.874292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1686302 5.0655841 2.7282763 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 151.0517854397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.100788419614 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0047 ********************************************************************** 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) Virtual (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 -- -1.17896 -1.03307 -0.98234 -0.80856 -0.79306 Alpha occ. eigenvalues -- -0.65458 -0.63405 -0.58038 -0.55566 -0.54416 Alpha occ. eigenvalues -- -0.48968 -0.48446 -0.48033 -0.41542 -0.40864 Alpha occ. eigenvalues -- -0.39210 -0.32442 Alpha virt. eigenvalues -- 0.05005 0.16005 0.16136 0.18832 0.19133 Alpha virt. eigenvalues -- 0.19812 0.19898 0.21380 0.22442 0.22899 Alpha virt. eigenvalues -- 0.22923 0.23802 0.24262 0.24586 0.25776 Alpha virt. eigenvalues -- 0.26001 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157958 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157977 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865999 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.274194 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853202 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853219 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.262304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866554 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.866551 0.000000 0.000000 0.000000 14 C 0.000000 4.274202 0.000000 0.000000 15 H 0.000000 0.000000 0.853213 0.000000 16 H 0.000000 0.000000 0.000000 0.853202 Mulliken charges: 1 1 C -0.157958 2 C -0.157977 3 H 0.134001 4 H 0.134000 5 C -0.274194 6 H 0.146798 7 H 0.146781 8 C -0.262304 9 H 0.133451 10 H 0.133446 11 C -0.262334 12 H 0.133459 13 H 0.133449 14 C -0.274202 15 H 0.146787 16 H 0.146798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023957 2 C -0.023977 5 C 0.019385 8 C 0.004593 11 C 0.004575 14 C 0.019382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.5536 Z= 0.0007 Tot= 0.5536 N-N= 1.510517854397D+02 E-N=-2.587771937709D+02 KE=-2.160507460133D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.132253586 0.046393822 -0.000015510 2 6 -0.025960953 -0.137742763 0.000058169 3 1 0.003051092 0.004923256 0.000004071 4 1 0.005783583 0.000170370 0.000011398 5 6 -0.087049319 0.052494593 -0.000069100 6 1 -0.018823691 0.024235198 -0.024068304 7 1 -0.018821159 0.024297075 0.024004283 8 6 0.051941910 0.089162499 -0.000057882 9 1 0.015589949 0.027200293 0.022919621 10 1 0.015589864 0.027172252 -0.022953009 11 6 0.103234191 0.000507425 0.000100710 12 1 0.031323640 -0.000079700 0.022970198 13 1 0.031368010 -0.000086302 -0.022910938 14 6 0.001838818 -0.101752504 0.000010803 15 1 0.011591457 -0.028452044 0.024038432 16 1 0.011596193 -0.028443470 -0.024042941 ------------------------------------------------------------------- Cartesian Forces: Max 0.137742763 RMS 0.044128676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163132539 RMS 0.036891727 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03848 0.04015 0.04580 0.04870 0.06109 Eigenvalues --- 0.06299 0.06709 0.06786 0.09638 0.10169 Eigenvalues --- 0.10169 0.10962 0.10964 0.11551 0.13011 Eigenvalues --- 0.13401 0.16000 0.16000 0.22035 0.22183 Eigenvalues --- 0.22206 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42224 0.42339 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.91683170D-01 EMin= 2.15249336D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05601974 RMS(Int)= 0.00033429 Iteration 2 RMS(Cart)= 0.00035161 RMS(Int)= 0.00019822 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.03620 0.00000 -0.03457 -0.03500 2.60084 R2 2.07796 -0.00579 0.00000 -0.00596 -0.00596 2.07200 R3 2.63647 0.11110 0.00000 0.09000 0.08978 2.72625 R4 2.07795 -0.00578 0.00000 -0.00596 -0.00596 2.07199 R5 2.63643 0.11114 0.00000 0.09003 0.08980 2.72623 R6 2.02201 0.03719 0.00000 0.03593 0.03593 2.05793 R7 2.02201 0.03719 0.00000 0.03593 0.03593 2.05794 R8 2.63584 0.16298 0.00000 0.13750 0.13771 2.77355 R9 2.02201 0.03682 0.00000 0.03557 0.03557 2.05758 R10 2.02201 0.03682 0.00000 0.03557 0.03557 2.05758 R11 2.63697 0.15973 0.00000 0.13729 0.13772 2.77469 R12 2.02201 0.03683 0.00000 0.03558 0.03558 2.05758 R13 2.02201 0.03683 0.00000 0.03558 0.03558 2.05758 R14 2.63562 0.16313 0.00000 0.13759 0.13780 2.77343 R15 2.02201 0.03720 0.00000 0.03593 0.03593 2.05794 R16 2.02201 0.03720 0.00000 0.03594 0.03594 2.05794 A1 2.09447 -0.01558 0.00000 -0.01462 -0.01426 2.08021 A2 2.09437 0.03154 0.00000 0.02982 0.02910 2.12346 A3 2.09435 -0.01596 0.00000 -0.01520 -0.01484 2.07951 A4 2.09453 -0.01560 0.00000 -0.01463 -0.01427 2.08026 A5 2.09440 0.03155 0.00000 0.02982 0.02910 2.12349 A6 2.09426 -0.01595 0.00000 -0.01518 -0.01482 2.07943 A7 1.86381 0.00067 0.00000 0.00028 0.00034 1.86415 A8 1.86363 0.00070 0.00000 0.00033 0.00038 1.86401 A9 2.09448 -0.00879 0.00000 -0.01158 -0.01160 2.08288 A10 1.91063 -0.00794 0.00000 -0.01487 -0.01494 1.89570 A11 1.86343 0.00731 0.00000 0.01210 0.01211 1.87554 A12 1.86361 0.00728 0.00000 0.01206 0.01206 1.87567 A13 1.86340 0.00791 0.00000 0.00792 0.00775 1.87115 A14 1.86354 0.00789 0.00000 0.00789 0.00772 1.87127 A15 2.09429 -0.02273 0.00000 -0.01823 -0.01749 2.07680 A16 1.91063 -0.00945 0.00000 -0.01521 -0.01515 1.89548 A17 1.86393 0.00799 0.00000 0.00808 0.00791 1.87185 A18 1.86379 0.00802 0.00000 0.00812 0.00795 1.87174 A19 1.86382 0.00800 0.00000 0.00809 0.00793 1.87174 A20 1.86398 0.00799 0.00000 0.00807 0.00791 1.87188 A21 2.09429 -0.02274 0.00000 -0.01823 -0.01749 2.07680 A22 1.91063 -0.00945 0.00000 -0.01521 -0.01515 1.89548 A23 1.86352 0.00790 0.00000 0.00791 0.00774 1.87125 A24 1.86335 0.00792 0.00000 0.00794 0.00777 1.87112 A25 2.09455 -0.00882 0.00000 -0.01160 -0.01162 2.08293 A26 1.86382 0.00068 0.00000 0.00029 0.00034 1.86417 A27 1.86367 0.00068 0.00000 0.00030 0.00035 1.86402 A28 1.86338 0.00731 0.00000 0.01212 0.01212 1.87550 A29 1.86353 0.00731 0.00000 0.01210 0.01211 1.87564 A30 1.91063 -0.00794 0.00000 -0.01488 -0.01494 1.89569 D1 -0.00010 0.00001 0.00000 0.00002 0.00002 -0.00008 D2 -3.14124 0.00001 0.00000 0.00000 0.00000 -3.14124 D3 3.14140 0.00001 0.00000 0.00001 0.00001 3.14142 D4 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D5 0.00056 0.00001 0.00000 0.00001 0.00001 0.00058 D6 2.12074 0.00426 0.00000 0.00846 0.00846 2.12920 D7 -2.11968 -0.00424 0.00000 -0.00843 -0.00843 -2.12811 D8 -3.14112 0.00001 0.00000 0.00001 0.00001 -3.14111 D9 -1.02095 0.00426 0.00000 0.00846 0.00846 -1.01248 D10 1.02182 -0.00424 0.00000 -0.00843 -0.00843 1.01339 D11 2.11952 0.00425 0.00000 0.00845 0.00845 2.12797 D12 -2.12092 -0.00425 0.00000 -0.00842 -0.00842 -2.12935 D13 -0.00066 -0.00001 0.00000 0.00000 0.00000 -0.00066 D14 -1.02162 0.00424 0.00000 0.00843 0.00843 -1.01319 D15 1.02112 -0.00425 0.00000 -0.00844 -0.00844 1.01267 D16 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14137 D17 -2.12015 -0.00157 0.00000 -0.00490 -0.00493 -2.12508 D18 2.12054 0.00156 0.00000 0.00489 0.00492 2.12546 D19 0.00023 -0.00002 0.00000 -0.00002 -0.00002 0.00021 D20 2.04266 -0.00256 0.00000 -0.00752 -0.00753 2.03514 D21 0.00017 0.00058 0.00000 0.00226 0.00233 0.00250 D22 -2.12014 -0.00100 0.00000 -0.00264 -0.00261 -2.12275 D23 0.00013 -0.00057 0.00000 -0.00224 -0.00231 -0.00219 D24 -2.04237 0.00256 0.00000 0.00754 0.00754 -2.03482 D25 2.12051 0.00099 0.00000 0.00263 0.00260 2.12311 D26 -2.11958 -0.00151 0.00000 -0.00479 -0.00483 -2.12441 D27 2.12069 0.00152 0.00000 0.00481 0.00485 2.12554 D28 0.00060 -0.00001 0.00000 0.00000 0.00000 0.00059 D29 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D30 -2.04237 0.00303 0.00000 0.00960 0.00967 -2.03270 D31 2.12071 0.00151 0.00000 0.00479 0.00483 2.12554 D32 2.04342 -0.00303 0.00000 -0.00958 -0.00965 2.03376 D33 0.00050 0.00001 0.00000 0.00002 0.00002 0.00052 D34 -2.11959 -0.00152 0.00000 -0.00479 -0.00483 -2.12442 D35 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D36 -2.12138 -0.00098 0.00000 -0.00263 -0.00259 -2.12398 D37 2.11932 0.00099 0.00000 0.00263 0.00260 2.12193 D38 2.11933 0.00157 0.00000 0.00489 0.00492 2.12426 D39 -0.00106 0.00058 0.00000 0.00226 0.00233 0.00127 D40 -2.04354 0.00255 0.00000 0.00752 0.00752 -2.03601 D41 -2.12140 -0.00156 0.00000 -0.00488 -0.00492 -2.12632 D42 2.04140 -0.00255 0.00000 -0.00751 -0.00751 2.03388 D43 -0.00108 -0.00058 0.00000 -0.00225 -0.00232 -0.00340 Item Value Threshold Converged? Maximum Force 0.163133 0.000450 NO RMS Force 0.036892 0.000300 NO Maximum Displacement 0.158086 0.001800 NO RMS Displacement 0.056014 0.001200 NO Predicted change in Energy=-8.469714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030106 0.127263 0.000000 2 6 0 -1.718220 1.319204 -0.000680 3 1 0 -1.591777 -0.814406 0.000450 4 1 0 -2.814562 1.303745 -0.000837 5 6 0 -1.033503 2.589016 -0.001723 6 1 0 -1.369455 3.127207 -0.886841 7 1 0 -1.370218 3.128912 0.882066 8 6 0 0.433969 2.614774 -0.001230 9 1 0 0.746136 3.168670 0.882673 10 1 0 0.746878 3.167200 -0.885792 11 6 0 1.168066 1.343154 0.000043 12 1 0 1.802622 1.337689 0.884833 13 1 0 1.804157 1.336634 -0.883636 14 6 0 0.411951 0.085282 0.000022 15 1 0 0.710665 -0.475488 0.884478 16 1 0 0.710540 -0.475559 -0.884432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376308 0.000000 3 H 1.096455 2.137353 0.000000 4 H 2.137380 1.096452 2.445765 0.000000 5 C 2.461756 1.442658 3.448906 2.196382 0.000000 6 H 3.146634 2.043476 4.046359 2.489649 1.089012 7 H 3.147001 2.043378 4.046739 2.489355 1.089013 8 C 2.886387 2.512055 3.982828 3.503106 1.467698 9 H 3.631020 3.205291 4.702026 4.115473 2.070090 10 H 3.630911 3.205498 4.701905 4.115758 2.070177 11 C 2.512041 2.886385 3.503112 3.982823 2.529641 12 H 3.205060 3.630537 4.115286 4.701484 3.224191 13 H 3.205688 3.631398 4.115937 4.702444 3.224678 14 C 1.442668 2.461745 2.196443 3.448918 2.891025 15 H 2.043501 3.147048 2.489500 4.046812 3.635748 16 H 2.043395 3.146596 2.489678 4.046358 3.634898 6 7 8 9 10 6 H 0.000000 7 H 1.768909 0.000000 8 C 2.073459 2.073558 0.000000 9 H 2.758374 2.116728 1.088823 0.000000 10 H 2.116711 2.758421 1.088823 1.768466 0.000000 11 C 3.226208 3.226420 1.468305 2.071128 2.071049 12 H 4.050096 3.643543 2.071054 2.113920 2.756232 13 H 3.643895 4.050509 2.071159 2.756014 2.113957 14 C 3.635002 3.635631 2.529588 3.224599 3.224137 15 H 4.521492 4.161945 3.226571 3.644331 4.050227 16 H 4.160085 4.521314 3.225941 4.050226 3.642940 11 12 13 14 15 11 C 0.000000 12 H 1.088827 0.000000 13 H 1.088826 1.768470 0.000000 14 C 1.467635 2.070116 2.070017 0.000000 15 H 2.073379 2.116596 2.757850 1.089016 0.000000 16 H 2.073485 2.758769 2.116610 1.089017 1.768910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687406 1.305167 -0.000068 2 6 0 -0.688902 1.304377 -0.000255 3 1 0 1.221563 2.262710 -0.000096 4 1 0 -1.224202 2.261278 -0.000350 5 6 0 -1.445570 0.076080 0.000200 6 1 0 -2.080203 0.097506 0.884921 7 1 0 -2.080946 0.097471 -0.883988 8 6 0 -0.733448 -1.207283 0.000041 9 1 0 -1.056200 -1.754671 -0.884115 10 1 0 -1.055670 -1.754736 0.884351 11 6 0 0.734856 -1.206426 -0.000306 12 1 0 1.057720 -1.752982 -0.884942 13 1 0 1.058287 -1.753941 0.883528 14 6 0 1.445454 0.077709 0.000277 15 1 0 2.080998 0.099821 -0.883776 16 1 0 2.079881 0.099806 0.885134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8147396 4.7802631 2.5514397 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.0580424220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815optpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000003 0.000099 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.273224589738E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.069736449 0.040939098 -0.000013219 2 6 0.000576654 -0.080864162 0.000020117 3 1 0.004967512 0.002411174 0.000005395 4 1 0.004569184 0.003088593 0.000008637 5 6 -0.035515754 0.020921842 -0.000020968 6 1 -0.009652186 0.013187753 -0.011414548 7 1 -0.009645333 0.013222333 0.011380196 8 6 0.018263896 0.031141770 -0.000023960 9 1 0.007638962 0.013633043 0.009741891 10 1 0.007632193 0.013623944 -0.009758778 11 6 0.036120094 0.000284751 0.000042504 12 1 0.015612117 -0.000199263 0.009766069 13 1 0.015632441 -0.000194788 -0.009734996 14 6 0.000325592 -0.041268094 0.000005542 15 1 0.006602140 -0.014967843 0.011395798 16 1 0.006608936 -0.014960151 -0.011399679 ------------------------------------------------------------------- Cartesian Forces: Max 0.080864162 RMS 0.021455396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066709921 RMS 0.016096635 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.35D-02 DEPred=-8.47D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0595D-01 Trust test= 8.67D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03844 0.04038 0.04624 0.04895 0.06109 Eigenvalues --- 0.06320 0.06720 0.06774 0.09551 0.10053 Eigenvalues --- 0.10054 0.10918 0.10954 0.11478 0.12942 Eigenvalues --- 0.13340 0.15978 0.16000 0.22025 0.22072 Eigenvalues --- 0.22151 0.33703 0.33726 0.37205 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37580 0.42541 0.42598 0.45721 0.46437 Eigenvalues --- 0.46466 0.69441 RFO step: Lambda=-8.41915135D-03 EMin= 2.15261902D-02 Quartic linear search produced a step of 1.05947. Iteration 1 RMS(Cart)= 0.06584984 RMS(Int)= 0.00099134 Iteration 2 RMS(Cart)= 0.00124499 RMS(Int)= 0.00038412 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00038412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60084 -0.03394 -0.03708 -0.07988 -0.11773 2.48311 R2 2.07200 -0.00462 -0.00632 -0.01319 -0.01951 2.05249 R3 2.72625 0.04818 0.09512 0.00053 0.09521 2.82145 R4 2.07199 -0.00461 -0.00631 -0.01318 -0.01950 2.05250 R5 2.72623 0.04820 0.09514 0.00052 0.09522 2.82145 R6 2.05793 0.01877 0.03806 0.01699 0.05505 2.11299 R7 2.05794 0.01877 0.03807 0.01699 0.05506 2.11299 R8 2.77355 0.06665 0.14590 -0.01641 0.12986 2.90340 R9 2.05758 0.01703 0.03769 0.00843 0.04612 2.10369 R10 2.05758 0.01703 0.03769 0.00843 0.04612 2.10369 R11 2.77469 0.06622 0.14591 -0.01196 0.13471 2.90940 R12 2.05758 0.01704 0.03769 0.00842 0.04612 2.10370 R13 2.05758 0.01703 0.03769 0.00842 0.04611 2.10370 R14 2.77343 0.06671 0.14600 -0.01645 0.12992 2.90335 R15 2.05794 0.01877 0.03807 0.01698 0.05505 2.11299 R16 2.05794 0.01877 0.03807 0.01698 0.05505 2.11300 A1 2.08021 -0.00475 -0.01510 0.02619 0.01178 2.09199 A2 2.12346 0.01579 0.03083 0.02266 0.05210 2.17557 A3 2.07951 -0.01103 -0.01572 -0.04886 -0.06389 2.01562 A4 2.08026 -0.00476 -0.01512 0.02616 0.01173 2.09199 A5 2.12349 0.01579 0.03083 0.02263 0.05208 2.17557 A6 2.07943 -0.01103 -0.01571 -0.04879 -0.06381 2.01562 A7 1.86415 0.00192 0.00036 0.02053 0.02135 1.88550 A8 1.86401 0.00194 0.00041 0.02070 0.02157 1.88558 A9 2.08288 -0.00734 -0.01229 -0.03370 -0.04572 2.03716 A10 1.89570 -0.00498 -0.01583 -0.04532 -0.06138 1.83432 A11 1.87554 0.00408 0.01283 0.01668 0.02977 1.90531 A12 1.87567 0.00406 0.01278 0.01655 0.02960 1.90527 A13 1.87115 0.00324 0.00821 0.00662 0.01448 1.88563 A14 1.87127 0.00323 0.00818 0.00655 0.01438 1.88565 A15 2.07680 -0.00844 -0.01853 0.01106 -0.00636 2.07044 A16 1.89548 -0.00486 -0.01605 -0.04570 -0.06150 1.83398 A17 1.87185 0.00330 0.00838 0.00725 0.01529 1.88713 A18 1.87174 0.00332 0.00842 0.00738 0.01545 1.88719 A19 1.87174 0.00331 0.00840 0.00735 0.01539 1.88714 A20 1.87188 0.00330 0.00838 0.00723 0.01526 1.88715 A21 2.07680 -0.00844 -0.01853 0.01106 -0.00635 2.07045 A22 1.89548 -0.00486 -0.01605 -0.04570 -0.06151 1.83397 A23 1.87125 0.00323 0.00820 0.00656 0.01441 1.88566 A24 1.87112 0.00324 0.00823 0.00666 0.01454 1.88566 A25 2.08293 -0.00736 -0.01231 -0.03371 -0.04575 2.03717 A26 1.86417 0.00193 0.00036 0.02054 0.02137 1.88554 A27 1.86402 0.00193 0.00037 0.02063 0.02147 1.88549 A28 1.87550 0.00408 0.01284 0.01668 0.02978 1.90528 A29 1.87564 0.00407 0.01283 0.01661 0.02971 1.90535 A30 1.89569 -0.00498 -0.01583 -0.04532 -0.06139 1.83430 D1 -0.00008 0.00001 0.00002 0.00013 0.00015 0.00007 D2 -3.14124 0.00000 0.00000 -0.00020 -0.00021 -3.14145 D3 3.14142 0.00000 0.00002 0.00019 0.00021 -3.14156 D4 0.00026 0.00000 0.00000 -0.00014 -0.00015 0.00011 D5 0.00058 0.00001 0.00001 0.00011 0.00012 0.00070 D6 2.12920 0.00194 0.00897 0.01623 0.02515 2.15435 D7 -2.12811 -0.00193 -0.00893 -0.01601 -0.02489 -2.15301 D8 -3.14111 0.00001 0.00001 0.00017 0.00018 -3.14092 D9 -1.01248 0.00194 0.00897 0.01630 0.02521 -0.98727 D10 1.01339 -0.00193 -0.00893 -0.01595 -0.02483 0.98855 D11 2.12797 0.00194 0.00895 0.01626 0.02516 2.15313 D12 -2.12935 -0.00193 -0.00893 -0.01596 -0.02484 -2.15419 D13 -0.00066 0.00000 0.00000 0.00013 0.00013 -0.00052 D14 -1.01319 0.00193 0.00893 0.01591 0.02480 -0.98839 D15 1.01267 -0.00193 -0.00894 -0.01631 -0.02520 0.98748 D16 3.14137 -0.00001 -0.00002 -0.00021 -0.00023 3.14114 D17 -2.12508 -0.00121 -0.00522 -0.02324 -0.02856 -2.15365 D18 2.12546 0.00120 0.00522 0.02319 0.02850 2.15396 D19 0.00021 -0.00001 -0.00002 -0.00009 -0.00011 0.00011 D20 2.03514 -0.00203 -0.00797 -0.04113 -0.04903 1.98611 D21 0.00250 0.00038 0.00247 0.00531 0.00803 0.01053 D22 -2.12275 -0.00083 -0.00277 -0.01797 -0.02057 -2.14332 D23 -0.00219 -0.00037 -0.00245 -0.00525 -0.00796 -0.01014 D24 -2.03482 0.00203 0.00799 0.04118 0.04911 -1.98572 D25 2.12311 0.00082 0.00276 0.01790 0.02050 2.14361 D26 -2.12441 -0.00116 -0.00512 -0.02279 -0.02800 -2.15241 D27 2.12554 0.00117 0.00513 0.02295 0.02819 2.15372 D28 0.00059 0.00000 0.00000 0.00006 0.00006 0.00066 D29 0.00054 0.00000 0.00000 0.00006 0.00006 0.00060 D30 -2.03270 0.00233 0.01025 0.04580 0.05625 -1.97645 D31 2.12554 0.00116 0.00511 0.02291 0.02812 2.15366 D32 2.03376 -0.00233 -0.01023 -0.04566 -0.05608 1.97768 D33 0.00052 0.00001 0.00002 0.00009 0.00011 0.00063 D34 -2.12442 -0.00116 -0.00512 -0.02281 -0.02801 -2.15244 D35 -0.00099 0.00000 0.00000 -0.00006 -0.00005 -0.00104 D36 -2.12398 -0.00082 -0.00275 -0.01795 -0.02053 -2.14451 D37 2.12193 0.00083 0.00276 0.01790 0.02049 2.14242 D38 2.12426 0.00120 0.00522 0.02318 0.02850 2.15275 D39 0.00127 0.00038 0.00247 0.00529 0.00802 0.00929 D40 -2.03601 0.00203 0.00797 0.04114 0.04904 -1.98697 D41 -2.12632 -0.00120 -0.00521 -0.02323 -0.02853 -2.15485 D42 2.03388 -0.00202 -0.00796 -0.04112 -0.04901 1.98487 D43 -0.00340 -0.00037 -0.00246 -0.00527 -0.00798 -0.01138 Item Value Threshold Converged? Maximum Force 0.066710 0.000450 NO RMS Force 0.016097 0.000300 NO Maximum Displacement 0.221202 0.001800 NO RMS Displacement 0.065959 0.001200 NO Predicted change in Energy=-1.719157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070420 0.139960 -0.000034 2 6 0 -1.727387 1.277945 -0.000773 3 1 0 -1.615772 -0.799334 0.000562 4 1 0 -2.813519 1.275371 -0.000722 5 6 0 -1.088124 2.627216 -0.001806 6 1 0 -1.468473 3.189726 -0.890156 7 1 0 -1.469078 3.191465 0.885182 8 6 0 0.447851 2.663948 -0.001281 9 1 0 0.778221 3.255460 0.882033 10 1 0 0.778883 3.254080 -0.885269 11 6 0 1.217590 1.330591 0.000107 12 1 0 1.893789 1.321996 0.884394 13 1 0 1.895435 1.321097 -0.882905 14 6 0 0.417709 0.018849 0.000022 15 1 0 0.715208 -0.592543 0.887686 16 1 0 0.715229 -0.592530 -0.887648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314008 0.000000 3 H 1.086132 2.080276 0.000000 4 H 2.080277 1.086135 2.395621 0.000000 5 C 2.487320 1.493048 3.466939 2.191911 0.000000 6 H 3.201849 2.124369 4.089948 2.502997 1.118145 7 H 3.202221 2.124429 4.090299 2.502751 1.118146 8 C 2.945448 2.579276 4.031484 3.544669 1.536415 9 H 3.728520 3.311795 4.790569 4.195307 2.158496 10 H 3.728446 3.311923 4.790536 4.195600 2.158513 11 C 2.579262 2.945447 3.544647 4.031487 2.645290 12 H 3.311489 3.728053 4.195023 4.790026 3.373537 13 H 3.312227 3.728922 4.195870 4.791094 3.374005 14 C 1.493049 2.487320 2.191910 3.466941 3.011829 15 H 2.124400 3.202242 2.502643 4.090267 3.796058 16 H 2.124369 3.201811 2.503049 4.089957 3.795202 6 7 8 9 10 6 H 0.000000 7 H 1.775339 0.000000 8 C 2.176888 2.176858 0.000000 9 H 2.862273 2.248213 1.113227 0.000000 10 H 2.248283 2.862123 1.113226 1.767302 0.000000 11 C 3.385836 3.385911 1.539591 2.162397 2.162444 12 H 4.235829 3.847569 2.162403 2.232215 2.847397 13 H 3.848078 4.236079 2.162408 2.846917 2.232289 14 C 3.795334 3.795914 2.645271 3.373954 3.373560 15 H 4.715373 4.369191 3.386218 3.848524 4.236028 16 H 4.367381 4.715161 3.385525 4.235890 3.847137 11 12 13 14 15 11 C 0.000000 12 H 1.113231 0.000000 13 H 1.113228 1.767300 0.000000 14 C 1.536384 2.158499 2.158492 0.000000 15 H 2.176839 2.248227 2.861809 1.118147 0.000000 16 H 2.176894 2.862611 2.248305 1.118150 1.775334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656960 1.328972 -0.000089 2 6 0 -0.657047 1.328933 -0.000206 3 1 0 1.197739 2.270907 -0.000269 4 1 0 -1.197882 2.270839 -0.000547 5 6 0 -1.505923 0.100682 0.000191 6 1 0 -2.183824 0.148761 0.888102 7 1 0 -2.184475 0.148535 -0.887237 8 6 0 -0.769749 -1.247880 0.000055 9 1 0 -1.116255 -1.829685 -0.883523 10 1 0 -1.115880 -1.829686 0.883779 11 6 0 0.769842 -1.247818 -0.000328 12 1 0 1.115960 -1.829068 -0.884429 13 1 0 1.116409 -1.830163 0.882871 14 6 0 1.505907 0.100768 0.000327 15 1 0 2.184716 0.148880 -0.886891 16 1 0 2.183557 0.148736 0.888442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840463 4.4931425 2.4056886 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4280393896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815optpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000007 0.000271 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.367147585342E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014532919 -0.020763433 0.000017479 2 6 -0.010715818 0.022970607 -0.000015201 3 1 0.001210774 -0.005056318 0.000005444 4 1 -0.003771938 0.003577093 -0.000002630 5 6 -0.003126874 0.003832592 -0.000000629 6 1 0.001654292 -0.001385673 0.002381908 7 1 0.001653419 -0.001393471 -0.002380474 8 6 0.000656645 0.000979217 -0.000003559 9 1 -0.000559352 -0.001496602 -0.001676396 10 1 -0.000562755 -0.001498153 0.001677421 11 6 0.001185542 0.000095431 0.000005329 12 1 -0.001577404 0.000260213 -0.001677511 13 1 -0.001576753 0.000262417 0.001676166 14 6 0.001746488 -0.004640170 -0.000005361 15 1 -0.000374300 0.002126202 -0.002381980 16 1 -0.000374884 0.002130049 0.002379995 ------------------------------------------------------------------- Cartesian Forces: Max 0.022970607 RMS 0.005502903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030081778 RMS 0.003535153 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.37D-02 DEPred=-1.72D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 8.4853D-01 1.2547D+00 Trust test= 1.38D+00 RLast= 4.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03831 0.03948 0.04588 0.04983 0.06042 Eigenvalues --- 0.06180 0.06559 0.06754 0.09554 0.10127 Eigenvalues --- 0.10127 0.10695 0.10718 0.11315 0.12806 Eigenvalues --- 0.13336 0.15567 0.16000 0.21615 0.21989 Eigenvalues --- 0.21998 0.33726 0.33806 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37497 0.42726 0.43837 0.46373 0.46465 Eigenvalues --- 0.50172 0.52992 RFO step: Lambda=-1.93008825D-03 EMin= 2.15276378D-02 Quartic linear search produced a step of -0.09533. Iteration 1 RMS(Cart)= 0.01377623 RMS(Int)= 0.00008994 Iteration 2 RMS(Cart)= 0.00009757 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48311 0.03008 0.01122 0.04844 0.05969 2.54281 R2 2.05249 0.00376 0.00186 0.00814 0.01000 2.06249 R3 2.82145 -0.00068 -0.00908 0.01023 0.00118 2.82263 R4 2.05250 0.00376 0.00186 0.00813 0.00999 2.06249 R5 2.82145 -0.00068 -0.00908 0.01023 0.00117 2.82262 R6 2.11299 -0.00315 -0.00525 -0.00186 -0.00710 2.10588 R7 2.11299 -0.00315 -0.00525 -0.00186 -0.00711 2.10588 R8 2.90340 -0.00077 -0.01238 0.01232 -0.00007 2.90333 R9 2.10369 -0.00229 -0.00440 -0.00061 -0.00500 2.09869 R10 2.10369 -0.00229 -0.00440 -0.00061 -0.00501 2.09869 R11 2.90940 -0.00054 -0.01284 0.01229 -0.00059 2.90882 R12 2.10370 -0.00229 -0.00440 -0.00061 -0.00501 2.09870 R13 2.10370 -0.00229 -0.00440 -0.00061 -0.00500 2.09869 R14 2.90335 -0.00076 -0.01238 0.01235 -0.00005 2.90330 R15 2.11299 -0.00315 -0.00525 -0.00186 -0.00711 2.10589 R16 2.11300 -0.00315 -0.00525 -0.00186 -0.00711 2.10589 A1 2.09199 0.00512 -0.00112 0.02397 0.02282 2.11482 A2 2.17557 -0.00289 -0.00497 -0.00041 -0.00532 2.17025 A3 2.01562 -0.00224 0.00609 -0.02356 -0.01750 1.99812 A4 2.09199 0.00512 -0.00112 0.02397 0.02282 2.11481 A5 2.17557 -0.00289 -0.00496 -0.00041 -0.00532 2.17025 A6 2.01562 -0.00224 0.00608 -0.02356 -0.01750 1.99812 A7 1.88550 0.00055 -0.00204 0.00545 0.00337 1.88887 A8 1.88558 0.00054 -0.00206 0.00545 0.00335 1.88893 A9 2.03716 -0.00048 0.00436 -0.00626 -0.00193 2.03523 A10 1.83432 0.00013 0.00585 -0.00287 0.00298 1.83730 A11 1.90531 -0.00034 -0.00284 -0.00072 -0.00358 1.90173 A12 1.90527 -0.00033 -0.00282 -0.00071 -0.00356 1.90171 A13 1.88563 -0.00089 -0.00138 0.00025 -0.00110 1.88453 A14 1.88565 -0.00089 -0.00137 0.00025 -0.00110 1.88455 A15 2.07044 0.00337 0.00061 0.00668 0.00726 2.07770 A16 1.83398 0.00060 0.00586 -0.00332 0.00252 1.83650 A17 1.88713 -0.00121 -0.00146 -0.00251 -0.00395 1.88318 A18 1.88719 -0.00122 -0.00147 -0.00251 -0.00397 1.88322 A19 1.88714 -0.00121 -0.00147 -0.00249 -0.00394 1.88320 A20 1.88715 -0.00121 -0.00145 -0.00252 -0.00396 1.88318 A21 2.07045 0.00337 0.00061 0.00668 0.00726 2.07771 A22 1.83397 0.00060 0.00586 -0.00332 0.00252 1.83649 A23 1.88566 -0.00089 -0.00137 0.00025 -0.00110 1.88456 A24 1.88566 -0.00089 -0.00139 0.00024 -0.00112 1.88454 A25 2.03717 -0.00048 0.00436 -0.00627 -0.00194 2.03523 A26 1.88554 0.00055 -0.00204 0.00544 0.00336 1.88890 A27 1.88549 0.00055 -0.00205 0.00547 0.00338 1.88888 A28 1.90528 -0.00034 -0.00284 -0.00072 -0.00358 1.90170 A29 1.90535 -0.00034 -0.00283 -0.00073 -0.00358 1.90177 A30 1.83430 0.00013 0.00585 -0.00287 0.00299 1.83729 D1 0.00007 0.00000 -0.00001 -0.00001 -0.00003 0.00004 D2 -3.14145 0.00000 0.00002 -0.00001 0.00001 -3.14144 D3 -3.14156 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D4 0.00011 0.00000 0.00001 -0.00002 -0.00001 0.00010 D5 0.00070 0.00000 -0.00001 0.00006 0.00005 0.00075 D6 2.15435 -0.00035 -0.00240 -0.00098 -0.00338 2.15098 D7 -2.15301 0.00035 0.00237 0.00108 0.00346 -2.14955 D8 -3.14092 0.00000 -0.00002 0.00005 0.00003 -3.14089 D9 -0.98727 -0.00035 -0.00240 -0.00099 -0.00339 -0.99067 D10 0.98855 0.00035 0.00237 0.00107 0.00344 0.99200 D11 2.15313 -0.00035 -0.00240 -0.00104 -0.00344 2.14969 D12 -2.15419 0.00035 0.00237 0.00101 0.00338 -2.15081 D13 -0.00052 0.00000 -0.00001 -0.00001 -0.00002 -0.00055 D14 -0.98839 -0.00035 -0.00236 -0.00104 -0.00340 -0.99180 D15 0.98748 0.00035 0.00240 0.00101 0.00342 0.99089 D16 3.14114 0.00000 0.00002 -0.00001 0.00001 3.14115 D17 -2.15365 -0.00009 0.00272 -0.00181 0.00091 -2.15273 D18 2.15396 0.00010 -0.00272 0.00180 -0.00092 2.15304 D19 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D20 1.98611 -0.00020 0.00467 -0.00390 0.00077 1.98687 D21 0.01053 -0.00001 -0.00077 -0.00029 -0.00107 0.00946 D22 -2.14332 -0.00010 0.00196 -0.00209 -0.00014 -2.14346 D23 -0.01014 0.00001 0.00076 0.00028 0.00105 -0.00909 D24 -1.98572 0.00020 -0.00468 0.00389 -0.00078 -1.98650 D25 2.14361 0.00010 -0.00195 0.00209 0.00015 2.14376 D26 -2.15241 -0.00025 0.00267 -0.00314 -0.00046 -2.15287 D27 2.15372 0.00026 -0.00269 0.00321 0.00051 2.15424 D28 0.00066 0.00000 -0.00001 0.00005 0.00004 0.00070 D29 0.00060 0.00000 -0.00001 0.00004 0.00004 0.00064 D30 -1.97645 0.00051 -0.00536 0.00640 0.00101 -1.97544 D31 2.15366 0.00026 -0.00268 0.00324 0.00054 2.15421 D32 1.97768 -0.00051 0.00535 -0.00632 -0.00095 1.97673 D33 0.00063 0.00000 -0.00001 0.00004 0.00003 0.00066 D34 -2.15244 -0.00025 0.00267 -0.00312 -0.00044 -2.15288 D35 -0.00104 0.00000 0.00001 -0.00007 -0.00007 -0.00111 D36 -2.14451 -0.00010 0.00196 -0.00215 -0.00020 -2.14471 D37 2.14242 0.00010 -0.00195 0.00204 0.00009 2.14251 D38 2.15275 0.00009 -0.00272 0.00176 -0.00096 2.15179 D39 0.00929 -0.00001 -0.00076 -0.00032 -0.00110 0.00819 D40 -1.98697 0.00020 -0.00468 0.00387 -0.00080 -1.98777 D41 -2.15485 -0.00010 0.00272 -0.00186 0.00086 -2.15398 D42 1.98487 -0.00020 0.00467 -0.00393 0.00073 1.98561 D43 -0.01138 0.00001 0.00076 0.00025 0.00103 -0.01036 Item Value Threshold Converged? Maximum Force 0.030082 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.068290 0.001800 NO RMS Displacement 0.013769 0.001200 NO Predicted change in Energy=-1.217287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066752 0.123842 -0.000003 2 6 0 -1.739508 1.289185 -0.000757 3 1 0 -1.593082 -0.832283 0.000613 4 1 0 -2.830702 1.311508 -0.000738 5 6 0 -1.092805 2.635594 -0.001813 6 1 0 -1.464033 3.199833 -0.888199 7 1 0 -1.464658 3.201589 0.883188 8 6 0 0.443357 2.661177 -0.001279 9 1 0 0.776056 3.248275 0.880772 10 1 0 0.776717 3.246851 -0.884024 11 6 0 1.212945 1.328092 0.000123 12 1 0 1.886453 1.323713 0.883163 13 1 0 1.888127 1.322837 -0.881630 14 6 0 0.422620 0.010599 0.000009 15 1 0 0.726205 -0.593793 0.885676 16 1 0 0.726201 -0.593725 -0.885709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345595 0.000000 3 H 1.091421 2.126516 0.000000 4 H 2.126516 1.091422 2.475388 0.000000 5 C 2.511888 1.493668 3.503778 2.184833 0.000000 6 H 3.226212 2.124621 4.130932 2.494222 1.114386 7 H 3.226590 2.124663 4.131290 2.493954 1.114384 8 C 2.952711 2.578229 4.043681 3.541338 1.536375 9 H 3.732798 3.308050 4.799838 4.187700 2.155684 10 H 3.732700 3.308172 4.799777 4.187985 2.155700 11 C 2.578224 2.952710 3.541329 4.043682 2.650669 12 H 3.307732 3.732306 4.187407 4.799269 3.373454 13 H 3.308499 3.733204 4.188283 4.800359 3.373924 14 C 1.493671 2.511889 2.184835 3.503780 3.031026 15 H 2.124646 3.226626 2.493854 4.131282 3.811217 16 H 2.124631 3.226176 2.494304 4.130938 3.810322 6 7 8 9 10 6 H 0.000000 7 H 1.771388 0.000000 8 C 2.171385 2.171371 0.000000 9 H 2.854751 2.241202 1.110580 0.000000 10 H 2.241247 2.854619 1.110576 1.764797 0.000000 11 C 3.385077 3.385167 1.539280 2.157201 2.157231 12 H 4.228866 3.841402 2.157215 2.221919 2.837768 13 H 3.841893 4.229121 2.157205 2.837265 2.221952 14 C 3.810458 3.811069 2.650660 3.373901 3.373459 15 H 4.726031 4.382330 3.385487 3.842394 4.229058 16 H 4.380436 4.725809 3.384761 4.228936 3.840909 11 12 13 14 15 11 C 0.000000 12 H 1.110582 0.000000 13 H 1.110580 1.764795 0.000000 14 C 1.536360 2.155699 2.155683 0.000000 15 H 2.171350 2.241207 2.854278 1.114387 0.000000 16 H 2.171405 2.855111 2.241272 1.114389 1.771384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672772 1.331666 -0.000099 2 6 0 -0.672823 1.331642 -0.000218 3 1 0 1.237652 2.265534 -0.000281 4 1 0 -1.237736 2.265491 -0.000537 5 6 0 -1.515517 0.098389 0.000201 6 1 0 -2.190351 0.137711 0.886152 7 1 0 -2.191035 0.137502 -0.885235 8 6 0 -0.769614 -1.244770 0.000055 9 1 0 -1.111143 -1.826375 -0.882261 10 1 0 -1.110726 -1.826363 0.882536 11 6 0 0.769666 -1.244737 -0.000349 12 1 0 1.110776 -1.825764 -0.883210 13 1 0 1.111226 -1.826903 0.881584 14 6 0 1.515509 0.098439 0.000347 15 1 0 2.191295 0.137775 -0.884879 16 1 0 2.190085 0.137617 0.886505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906855 4.4364915 2.3906343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2076265682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815optpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.300975446191E-02 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007271583 0.013417829 -0.000006890 2 6 0.007982008 -0.013007364 0.000004549 3 1 0.000335811 0.001246928 0.000001663 4 1 0.001247987 -0.000332849 0.000001509 5 6 -0.001006567 -0.000756920 0.000003088 6 1 0.000586272 -0.000685367 0.000971344 7 1 0.000586013 -0.000688269 -0.000970670 8 6 0.000374963 0.000210820 -0.000002318 9 1 -0.000192212 -0.000497083 -0.000598740 10 1 -0.000195048 -0.000498124 0.000597511 11 6 0.000375342 0.000226931 0.000004016 12 1 -0.000530532 0.000079782 -0.000597881 13 1 -0.000526202 0.000080601 0.000599189 14 6 -0.001163739 -0.000501537 -0.000004171 15 1 -0.000300033 0.000850238 -0.000972585 16 1 -0.000302479 0.000854385 0.000970386 ------------------------------------------------------------------- Cartesian Forces: Max 0.013417829 RMS 0.003169960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016561243 RMS 0.001873263 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.62D-04 DEPred=-1.22D-03 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 1.4270D+00 2.3608D-01 Trust test= 5.44D-01 RLast= 7.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03841 0.03930 0.04574 0.04999 0.06039 Eigenvalues --- 0.06194 0.06584 0.06769 0.09575 0.10168 Eigenvalues --- 0.10182 0.10635 0.10664 0.11305 0.12812 Eigenvalues --- 0.13359 0.15253 0.16000 0.21719 0.21996 Eigenvalues --- 0.22004 0.33726 0.33774 0.36404 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37275 0.42780 0.44306 0.46387 0.46465 Eigenvalues --- 0.53151 0.77956 RFO step: Lambda=-8.86509998D-05 EMin= 2.15271910D-02 Quartic linear search produced a step of -0.31376. Iteration 1 RMS(Cart)= 0.00402215 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54281 -0.01656 -0.01873 -0.00292 -0.02165 2.52116 R2 2.06249 -0.00125 -0.00314 0.00104 -0.00210 2.06039 R3 2.82263 -0.00132 -0.00037 -0.00185 -0.00222 2.82041 R4 2.06249 -0.00125 -0.00314 0.00104 -0.00210 2.06039 R5 2.82262 -0.00131 -0.00037 -0.00185 -0.00222 2.82041 R6 2.10588 -0.00131 0.00223 -0.00488 -0.00265 2.10324 R7 2.10588 -0.00132 0.00223 -0.00488 -0.00265 2.10323 R8 2.90333 -0.00110 0.00002 -0.00102 -0.00099 2.90233 R9 2.09869 -0.00080 0.00157 -0.00315 -0.00158 2.09711 R10 2.09869 -0.00080 0.00157 -0.00315 -0.00158 2.09711 R11 2.90882 -0.00221 0.00018 -0.00246 -0.00228 2.90654 R12 2.09870 -0.00080 0.00157 -0.00315 -0.00158 2.09712 R13 2.09869 -0.00080 0.00157 -0.00315 -0.00158 2.09711 R14 2.90330 -0.00109 0.00001 -0.00100 -0.00098 2.90232 R15 2.10589 -0.00132 0.00223 -0.00488 -0.00265 2.10324 R16 2.10589 -0.00132 0.00223 -0.00488 -0.00265 2.10324 A1 2.11482 -0.00097 -0.00716 0.00491 -0.00225 2.11257 A2 2.17025 0.00130 0.00167 -0.00026 0.00141 2.17165 A3 1.99812 -0.00033 0.00549 -0.00465 0.00084 1.99896 A4 2.11481 -0.00097 -0.00716 0.00491 -0.00225 2.11257 A5 2.17025 0.00130 0.00167 -0.00026 0.00140 2.17166 A6 1.99812 -0.00033 0.00549 -0.00465 0.00084 1.99896 A7 1.88887 -0.00007 -0.00106 0.00100 -0.00006 1.88881 A8 1.88893 -0.00007 -0.00105 0.00099 -0.00006 1.88887 A9 2.03523 0.00042 0.00061 0.00082 0.00143 2.03665 A10 1.83730 0.00014 -0.00094 0.00095 0.00001 1.83731 A11 1.90173 -0.00022 0.00112 -0.00184 -0.00072 1.90101 A12 1.90171 -0.00022 0.00112 -0.00183 -0.00072 1.90099 A13 1.88453 0.00057 0.00035 0.00074 0.00109 1.88561 A14 1.88455 0.00057 0.00035 0.00074 0.00109 1.88564 A15 2.07770 -0.00172 -0.00228 -0.00055 -0.00283 2.07488 A16 1.83650 -0.00021 -0.00079 0.00072 -0.00007 1.83643 A17 1.88318 0.00046 0.00124 -0.00074 0.00050 1.88368 A18 1.88322 0.00047 0.00125 -0.00075 0.00050 1.88372 A19 1.88320 0.00047 0.00124 -0.00073 0.00051 1.88370 A20 1.88318 0.00047 0.00124 -0.00074 0.00050 1.88369 A21 2.07771 -0.00172 -0.00228 -0.00055 -0.00283 2.07488 A22 1.83649 -0.00021 -0.00079 0.00072 -0.00007 1.83642 A23 1.88456 0.00057 0.00035 0.00074 0.00108 1.88564 A24 1.88454 0.00057 0.00035 0.00074 0.00108 1.88562 A25 2.03523 0.00042 0.00061 0.00081 0.00142 2.03665 A26 1.88890 -0.00007 -0.00105 0.00099 -0.00006 1.88884 A27 1.88888 -0.00006 -0.00106 0.00101 -0.00005 1.88882 A28 1.90170 -0.00022 0.00112 -0.00185 -0.00072 1.90097 A29 1.90177 -0.00022 0.00112 -0.00184 -0.00072 1.90104 A30 1.83729 0.00014 -0.00094 0.00095 0.00002 1.83730 D1 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D2 -3.14144 0.00000 0.00000 -0.00002 -0.00003 -3.14147 D3 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D4 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D5 0.00075 0.00000 -0.00002 0.00005 0.00003 0.00078 D6 2.15098 -0.00005 0.00106 -0.00102 0.00005 2.15102 D7 -2.14955 0.00005 -0.00109 0.00110 0.00001 -2.14954 D8 -3.14089 0.00000 -0.00001 0.00005 0.00004 -3.14085 D9 -0.99067 -0.00005 0.00106 -0.00101 0.00006 -0.99061 D10 0.99200 0.00005 -0.00108 0.00110 0.00002 0.99201 D11 2.14969 -0.00005 0.00108 -0.00106 0.00002 2.14971 D12 -2.15081 0.00005 -0.00106 0.00104 -0.00002 -2.15083 D13 -0.00055 0.00000 0.00001 0.00000 0.00000 -0.00054 D14 -0.99180 -0.00005 0.00107 -0.00108 -0.00001 -0.99181 D15 0.99089 0.00005 -0.00107 0.00102 -0.00006 0.99083 D16 3.14115 0.00000 0.00000 -0.00003 -0.00003 3.14112 D17 -2.15273 0.00016 -0.00029 0.00077 0.00049 -2.15225 D18 2.15304 -0.00016 0.00029 -0.00079 -0.00050 2.15254 D19 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D20 1.98687 0.00012 -0.00024 0.00035 0.00011 1.98699 D21 0.00946 -0.00020 0.00034 -0.00121 -0.00088 0.00859 D22 -2.14346 -0.00004 0.00004 -0.00043 -0.00038 -2.14385 D23 -0.00909 0.00020 -0.00033 0.00119 0.00086 -0.00823 D24 -1.98650 -0.00012 0.00025 -0.00037 -0.00013 -1.98663 D25 2.14376 0.00004 -0.00005 0.00041 0.00037 2.14412 D26 -2.15287 0.00011 0.00015 0.00008 0.00023 -2.15265 D27 2.15424 -0.00011 -0.00016 -0.00003 -0.00018 2.15405 D28 0.00070 0.00000 -0.00001 0.00003 0.00002 0.00072 D29 0.00064 0.00000 -0.00001 0.00003 0.00002 0.00066 D30 -1.97544 -0.00022 -0.00032 -0.00007 -0.00039 -1.97583 D31 2.15421 -0.00011 -0.00017 -0.00001 -0.00018 2.15403 D32 1.97673 0.00022 0.00030 0.00013 0.00043 1.97716 D33 0.00066 0.00000 -0.00001 0.00003 0.00002 0.00067 D34 -2.15288 0.00011 0.00014 0.00009 0.00022 -2.15266 D35 -0.00111 0.00000 0.00002 -0.00005 -0.00003 -0.00114 D36 -2.14471 -0.00004 0.00006 -0.00047 -0.00040 -2.14511 D37 2.14251 0.00004 -0.00003 0.00038 0.00035 2.14286 D38 2.15179 -0.00016 0.00030 -0.00082 -0.00052 2.15127 D39 0.00819 -0.00020 0.00034 -0.00124 -0.00089 0.00730 D40 -1.98777 -0.00012 0.00025 -0.00039 -0.00014 -1.98791 D41 -2.15398 0.00016 -0.00027 0.00073 0.00046 -2.15352 D42 1.98561 0.00012 -0.00023 0.00032 0.00009 1.98570 D43 -0.01036 0.00019 -0.00032 0.00116 0.00084 -0.00951 Item Value Threshold Converged? Maximum Force 0.016561 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.014823 0.001800 NO RMS Displacement 0.004023 0.001200 NO Predicted change in Energy=-2.035297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068355 0.129530 -0.000007 2 6 0 -1.735384 1.284953 -0.000761 3 1 0 -1.596294 -0.824439 0.000631 4 1 0 -2.825515 1.304805 -0.000708 5 6 0 -1.091078 2.631211 -0.001816 6 1 0 -1.462683 3.194175 -0.887092 7 1 0 -1.463314 3.195928 0.882075 8 6 0 0.444480 2.661131 -0.001283 9 1 0 0.776426 3.248115 0.880077 10 1 0 0.777089 3.246679 -0.883344 11 6 0 1.213467 1.329090 0.000132 12 1 0 1.886478 1.324112 0.882497 13 1 0 1.888185 1.323244 -0.880921 14 6 0 0.419687 0.014283 -0.000005 15 1 0 0.721981 -0.589811 0.884542 16 1 0 0.721973 -0.589712 -0.884624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334140 0.000000 3 H 1.090310 2.113973 0.000000 4 H 2.113973 1.090311 2.458591 0.000000 5 C 2.501786 1.492496 3.492388 2.183490 0.000000 6 H 3.214726 2.122517 4.117665 2.492530 1.112984 7 H 3.215099 2.122557 4.118007 2.492237 1.112981 8 C 2.949182 2.577920 4.039054 3.540125 1.535849 9 H 3.728718 3.307427 4.794677 4.186432 2.155429 10 H 3.728615 3.307544 4.794618 4.186726 2.155444 11 C 2.577917 2.949181 3.540119 4.039054 2.646970 12 H 3.307095 3.728212 4.186127 4.794090 3.369919 13 H 3.307884 3.729129 4.187036 4.795215 3.370403 14 C 1.492498 2.501786 2.183492 3.492389 3.021709 15 H 2.122541 3.215143 2.492137 4.118005 3.801025 16 H 2.122529 3.214683 2.492616 4.117666 3.800112 6 7 8 9 10 6 H 0.000000 7 H 1.769168 0.000000 8 C 2.169347 2.169333 0.000000 9 H 2.852964 2.240348 1.109745 0.000000 10 H 2.240390 2.852838 1.109742 1.763421 0.000000 11 C 3.380456 3.380542 1.538075 2.155914 2.155946 12 H 4.224389 3.837291 2.155932 2.221264 2.836406 13 H 3.837804 4.224648 2.155920 2.835887 2.221293 14 C 3.800257 3.800871 2.646964 3.370382 3.369927 15 H 4.714869 4.371194 3.380874 3.838315 4.224584 16 H 4.369270 4.714634 3.380128 4.224459 3.836787 11 12 13 14 15 11 C 0.000000 12 H 1.109746 0.000000 13 H 1.109745 1.763419 0.000000 14 C 1.535840 2.155443 2.155430 0.000000 15 H 2.169313 2.240347 2.852485 1.112984 0.000000 16 H 2.169369 2.853333 2.240416 1.112986 1.769166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667055 1.330577 -0.000101 2 6 0 -0.667085 1.330562 -0.000214 3 1 0 1.229270 2.264756 -0.000307 4 1 0 -1.229320 2.264731 -0.000565 5 6 0 -1.510857 0.099468 0.000204 6 1 0 -2.184775 0.139759 0.885046 7 1 0 -2.185459 0.139556 -0.884123 8 6 0 -0.769022 -1.245342 0.000057 9 1 0 -1.110834 -1.826236 -0.881568 10 1 0 -1.110405 -1.826219 0.881854 11 6 0 0.769053 -1.245322 -0.000359 12 1 0 1.110429 -1.825622 -0.882543 13 1 0 1.110888 -1.826793 0.880875 14 6 0 1.510852 0.099497 0.000357 15 1 0 2.185736 0.139797 -0.883748 16 1 0 2.184496 0.139627 0.885417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927200 4.4639477 2.3988475 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619084106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815optpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.278438534812E-02 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812154 0.001412267 0.000001258 2 6 0.000815736 -0.001410038 -0.000000055 3 1 0.000267800 -0.000275858 0.000002066 4 1 -0.000104835 0.000369806 -0.000000110 5 6 -0.000759359 0.000602858 0.000000835 6 1 0.000297593 -0.000239876 0.000343246 7 1 0.000296943 -0.000241324 -0.000343256 8 6 0.000312032 0.000264261 -0.000002049 9 1 -0.000117196 -0.000210492 -0.000237767 10 1 -0.000119719 -0.000212244 0.000235977 11 6 0.000388607 0.000142859 0.000003628 12 1 -0.000245294 0.000002398 -0.000235963 13 1 -0.000240508 0.000002414 0.000238455 14 6 0.000139201 -0.000964541 -0.000003600 15 1 -0.000058061 0.000376683 -0.000344959 16 1 -0.000060785 0.000380827 0.000342294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412267 RMS 0.000441358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002751 RMS 0.000191400 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.25D-04 DEPred=-2.04D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.4270D+00 7.2302D-02 Trust test= 1.11D+00 RLast= 2.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03839 0.03938 0.04581 0.04993 0.06041 Eigenvalues --- 0.06209 0.06597 0.06768 0.09564 0.10144 Eigenvalues --- 0.10158 0.10572 0.10674 0.11309 0.12812 Eigenvalues --- 0.13349 0.14754 0.16000 0.21773 0.21996 Eigenvalues --- 0.22002 0.33554 0.33726 0.34889 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.42757 0.44393 0.46410 0.46465 Eigenvalues --- 0.53514 0.71994 RFO step: Lambda=-1.03921282D-05 EMin= 2.15273220D-02 Quartic linear search produced a step of 0.06828. Iteration 1 RMS(Cart)= 0.00087743 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52116 -0.00100 -0.00148 -0.00043 -0.00191 2.51925 R2 2.06039 0.00011 -0.00014 0.00063 0.00048 2.06087 R3 2.82041 0.00006 -0.00015 0.00052 0.00037 2.82078 R4 2.06039 0.00011 -0.00014 0.00063 0.00048 2.06087 R5 2.82041 0.00006 -0.00015 0.00052 0.00037 2.82078 R6 2.10324 -0.00049 -0.00018 -0.00135 -0.00154 2.10170 R7 2.10323 -0.00049 -0.00018 -0.00136 -0.00154 2.10169 R8 2.90233 -0.00004 -0.00007 0.00041 0.00034 2.90267 R9 2.09711 -0.00034 -0.00011 -0.00089 -0.00100 2.09611 R10 2.09711 -0.00034 -0.00011 -0.00090 -0.00100 2.09610 R11 2.90654 -0.00024 -0.00016 0.00002 -0.00013 2.90641 R12 2.09712 -0.00034 -0.00011 -0.00090 -0.00101 2.09611 R13 2.09711 -0.00034 -0.00011 -0.00090 -0.00100 2.09611 R14 2.90232 -0.00004 -0.00007 0.00042 0.00035 2.90267 R15 2.10324 -0.00049 -0.00018 -0.00136 -0.00154 2.10170 R16 2.10324 -0.00050 -0.00018 -0.00136 -0.00154 2.10170 A1 2.11257 0.00033 -0.00015 0.00286 0.00270 2.11527 A2 2.17165 0.00009 0.00010 0.00026 0.00035 2.17201 A3 1.99896 -0.00042 0.00006 -0.00311 -0.00305 1.99591 A4 2.11257 0.00033 -0.00015 0.00286 0.00270 2.11527 A5 2.17166 0.00009 0.00010 0.00026 0.00035 2.17201 A6 1.99896 -0.00042 0.00006 -0.00311 -0.00305 1.99591 A7 1.88881 0.00009 0.00000 0.00082 0.00081 1.88962 A8 1.88887 0.00009 0.00000 0.00081 0.00081 1.88967 A9 2.03665 -0.00005 0.00010 -0.00044 -0.00034 2.03631 A10 1.83731 0.00006 0.00000 0.00078 0.00078 1.83809 A11 1.90101 -0.00009 -0.00005 -0.00091 -0.00096 1.90004 A12 1.90099 -0.00009 -0.00005 -0.00091 -0.00096 1.90003 A13 1.88561 0.00001 0.00007 -0.00012 -0.00005 1.88556 A14 1.88564 0.00001 0.00007 -0.00013 -0.00005 1.88558 A15 2.07488 -0.00004 -0.00019 0.00018 -0.00001 2.07487 A16 1.83643 0.00002 0.00000 0.00037 0.00037 1.83679 A17 1.88368 0.00001 0.00003 -0.00013 -0.00010 1.88358 A18 1.88372 0.00001 0.00003 -0.00014 -0.00010 1.88362 A19 1.88370 0.00001 0.00003 -0.00012 -0.00009 1.88361 A20 1.88369 0.00001 0.00003 -0.00014 -0.00010 1.88358 A21 2.07488 -0.00004 -0.00019 0.00018 -0.00001 2.07487 A22 1.83642 0.00002 0.00000 0.00038 0.00037 1.83679 A23 1.88564 0.00001 0.00007 -0.00013 -0.00005 1.88559 A24 1.88562 0.00001 0.00007 -0.00013 -0.00006 1.88557 A25 2.03665 -0.00005 0.00010 -0.00044 -0.00034 2.03631 A26 1.88884 0.00009 0.00000 0.00081 0.00081 1.88965 A27 1.88882 0.00009 0.00000 0.00082 0.00082 1.88964 A28 1.90097 -0.00009 -0.00005 -0.00092 -0.00097 1.90001 A29 1.90104 -0.00009 -0.00005 -0.00091 -0.00096 1.90008 A30 1.83730 0.00006 0.00000 0.00078 0.00078 1.83809 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D5 0.00078 0.00000 0.00000 0.00006 0.00006 0.00085 D6 2.15102 -0.00008 0.00000 -0.00081 -0.00081 2.15021 D7 -2.14954 0.00008 0.00000 0.00093 0.00093 -2.14861 D8 -3.14085 0.00000 0.00000 0.00005 0.00006 -3.14079 D9 -0.99061 -0.00008 0.00000 -0.00082 -0.00082 -0.99143 D10 0.99201 0.00008 0.00000 0.00092 0.00092 0.99294 D11 2.14971 -0.00008 0.00000 -0.00089 -0.00089 2.14883 D12 -2.15083 0.00008 0.00000 0.00084 0.00084 -2.14999 D13 -0.00054 0.00000 0.00000 -0.00002 -0.00002 -0.00057 D14 -0.99181 -0.00008 0.00000 -0.00088 -0.00088 -0.99269 D15 0.99083 0.00008 0.00000 0.00085 0.00085 0.99168 D16 3.14112 0.00000 0.00000 -0.00001 -0.00001 3.14110 D17 -2.15225 0.00002 0.00003 0.00015 0.00018 -2.15206 D18 2.15254 -0.00002 -0.00003 -0.00016 -0.00020 2.15234 D19 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D20 1.98699 0.00000 0.00001 0.00012 0.00013 1.98712 D21 0.00859 -0.00003 -0.00006 -0.00019 -0.00025 0.00834 D22 -2.14385 -0.00001 -0.00003 -0.00003 -0.00005 -2.14390 D23 -0.00823 0.00003 0.00006 0.00017 0.00023 -0.00800 D24 -1.98663 0.00000 -0.00001 -0.00014 -0.00015 -1.98678 D25 2.14412 0.00001 0.00002 0.00002 0.00004 2.14416 D26 -2.15265 0.00002 0.00002 0.00020 0.00022 -2.15243 D27 2.15405 -0.00001 -0.00001 -0.00011 -0.00012 2.15393 D28 0.00072 0.00000 0.00000 0.00006 0.00006 0.00078 D29 0.00066 0.00000 0.00000 0.00005 0.00006 0.00071 D30 -1.97583 -0.00003 -0.00003 -0.00025 -0.00028 -1.97611 D31 2.15403 -0.00001 -0.00001 -0.00009 -0.00010 2.15392 D32 1.97716 0.00003 0.00003 0.00035 0.00038 1.97754 D33 0.00067 0.00000 0.00000 0.00005 0.00005 0.00072 D34 -2.15266 0.00002 0.00002 0.00021 0.00023 -2.15243 D35 -0.00114 0.00000 0.00000 -0.00008 -0.00009 -0.00123 D36 -2.14511 -0.00001 -0.00003 -0.00010 -0.00013 -2.14524 D37 2.14286 0.00001 0.00002 -0.00006 -0.00003 2.14283 D38 2.15127 -0.00002 -0.00004 -0.00023 -0.00026 2.15101 D39 0.00730 -0.00003 -0.00006 -0.00024 -0.00030 0.00700 D40 -1.98791 0.00000 -0.00001 -0.00020 -0.00021 -1.98812 D41 -2.15352 0.00001 0.00003 0.00008 0.00011 -2.15340 D42 1.98570 0.00000 0.00001 0.00007 0.00007 1.98577 D43 -0.00951 0.00003 0.00006 0.00011 0.00017 -0.00935 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.004489 0.001800 NO RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-6.173850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068849 0.129827 0.000008 2 6 0 -1.735373 1.284377 -0.000742 3 1 0 -1.594332 -0.825789 0.000668 4 1 0 -2.825702 1.307181 -0.000678 5 6 0 -1.091454 2.631039 -0.001822 6 1 0 -1.461785 3.193821 -0.886727 7 1 0 -1.462422 3.195603 0.881675 8 6 0 0.444284 2.660977 -0.001289 9 1 0 0.776015 3.247550 0.879758 10 1 0 0.776678 3.246067 -0.883068 11 6 0 1.213236 1.329000 0.000157 12 1 0 1.885726 1.324040 0.882250 13 1 0 1.887504 1.323187 -0.880573 14 6 0 0.419348 0.014041 -0.000029 15 1 0 0.722153 -0.588904 0.884103 16 1 0 0.722114 -0.588723 -0.884298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333131 0.000000 3 H 1.090566 2.114874 0.000000 4 H 2.114874 1.090567 2.462891 0.000000 5 C 2.501315 1.492694 3.493215 2.181792 0.000000 6 H 3.213838 2.122687 4.118532 2.490936 1.112171 7 H 3.214221 2.122722 4.118880 2.490626 1.112167 8 C 2.948948 2.577971 4.038997 3.539148 1.536029 9 H 3.727959 3.307023 4.794104 4.184802 2.155159 10 H 3.727833 3.307133 4.794026 4.185096 2.155172 11 C 2.577970 2.948947 3.539145 4.038997 2.647056 12 H 3.306661 3.727413 4.184466 4.793474 3.369485 13 H 3.307499 3.728384 4.185434 4.794661 3.369996 14 C 1.492695 2.501315 2.181793 3.493216 3.021788 15 H 2.122708 3.214275 2.490517 4.118889 3.800272 16 H 2.122701 3.213785 2.491041 4.118523 3.799297 6 7 8 9 10 6 H 0.000000 7 H 1.768402 0.000000 8 C 2.168184 2.168174 0.000000 9 H 2.851509 2.239041 1.109215 0.000000 10 H 2.239076 2.851391 1.109211 1.762826 0.000000 11 C 3.379329 3.379412 1.538003 2.155388 2.155416 12 H 4.222700 3.835733 2.155412 2.220666 2.835582 13 H 3.836281 4.222969 2.155390 2.835021 2.220678 14 C 3.799460 3.800105 2.647054 3.369988 3.369485 15 H 4.713219 4.369768 3.379772 3.836835 4.222898 16 H 4.367729 4.712959 3.378971 4.222770 3.835178 11 12 13 14 15 11 C 0.000000 12 H 1.109214 0.000000 13 H 1.109214 1.762824 0.000000 14 C 1.536025 2.155174 2.155157 0.000000 15 H 2.168151 2.239031 2.851002 1.112171 0.000000 16 H 2.168207 2.851902 2.239094 1.112170 1.768401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666555 1.330650 -0.000110 2 6 0 -0.666576 1.330640 -0.000226 3 1 0 1.231429 2.263523 -0.000333 4 1 0 -1.231462 2.263505 -0.000586 5 6 0 -1.510895 0.099681 0.000214 6 1 0 -2.184018 0.138960 0.884684 7 1 0 -2.184731 0.138753 -0.883718 8 6 0 -0.768992 -1.245296 0.000062 9 1 0 -1.110557 -1.825795 -0.881251 10 1 0 -1.110086 -1.825759 0.881575 11 6 0 0.769012 -1.245283 -0.000386 12 1 0 1.110108 -1.825140 -0.882300 13 1 0 1.110591 -1.826385 0.880523 14 6 0 1.510893 0.099702 0.000383 15 1 0 2.185037 0.138985 -0.883308 16 1 0 2.183711 0.138796 0.885092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935754 4.4649167 2.3992504 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3777990052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815optpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.277702664440E-02 A.U. after 8 cycles NFock= 7 Conv=0.39D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138794 0.000118045 0.000001516 2 6 0.000032229 -0.000179689 -0.000001682 3 1 0.000060585 -0.000072282 0.000001909 4 1 -0.000032217 0.000088629 0.000000603 5 6 -0.000231908 0.000291382 0.000001255 6 1 0.000066680 -0.000085508 0.000050473 7 1 0.000066128 -0.000085788 -0.000050532 8 6 0.000191232 0.000049519 -0.000001982 9 1 -0.000036623 -0.000052888 -0.000032335 10 1 -0.000039083 -0.000054532 0.000030138 11 6 0.000140442 0.000142865 0.000002804 12 1 -0.000068881 -0.000005869 -0.000029618 13 1 -0.000062819 -0.000006399 0.000033158 14 6 0.000134939 -0.000349093 -0.000002406 15 1 -0.000039140 0.000098775 -0.000052315 16 1 -0.000042770 0.000102834 0.000049013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349093 RMS 0.000104185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106345 RMS 0.000040505 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.36D-06 DEPred=-6.17D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-03 DXNew= 1.4270D+00 2.4491D-02 Trust test= 1.19D+00 RLast= 8.16D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.03841 0.03938 0.04582 0.04996 0.06042 Eigenvalues --- 0.06147 0.06408 0.06772 0.09561 0.10158 Eigenvalues --- 0.10167 0.10281 0.10667 0.11304 0.12810 Eigenvalues --- 0.13025 0.13348 0.16000 0.21786 0.21997 Eigenvalues --- 0.22003 0.31855 0.33726 0.34177 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.42758 0.44276 0.46453 0.46465 Eigenvalues --- 0.53796 0.74531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.51712365D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24674 -0.24674 Iteration 1 RMS(Cart)= 0.00029026 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51925 0.00001 -0.00047 0.00029 -0.00018 2.51907 R2 2.06087 0.00003 0.00012 0.00003 0.00015 2.06102 R3 2.82078 0.00009 0.00009 0.00019 0.00028 2.82107 R4 2.06087 0.00003 0.00012 0.00003 0.00015 2.06102 R5 2.82078 0.00009 0.00009 0.00019 0.00028 2.82107 R6 2.10170 -0.00011 -0.00038 -0.00008 -0.00046 2.10124 R7 2.10169 -0.00011 -0.00038 -0.00008 -0.00046 2.10123 R8 2.90267 0.00009 0.00008 0.00024 0.00033 2.90300 R9 2.09611 -0.00006 -0.00025 -0.00003 -0.00028 2.09583 R10 2.09610 -0.00006 -0.00025 -0.00003 -0.00028 2.09583 R11 2.90641 -0.00005 -0.00003 -0.00005 -0.00008 2.90632 R12 2.09611 -0.00007 -0.00025 -0.00003 -0.00028 2.09583 R13 2.09611 -0.00006 -0.00025 -0.00003 -0.00028 2.09583 R14 2.90267 0.00009 0.00009 0.00025 0.00033 2.90300 R15 2.10170 -0.00011 -0.00038 -0.00008 -0.00046 2.10124 R16 2.10170 -0.00011 -0.00038 -0.00008 -0.00046 2.10123 A1 2.11527 0.00009 0.00067 0.00018 0.00085 2.11612 A2 2.17201 0.00000 0.00009 0.00002 0.00010 2.17211 A3 1.99591 -0.00009 -0.00075 -0.00020 -0.00095 1.99496 A4 2.11527 0.00009 0.00067 0.00018 0.00085 2.11612 A5 2.17201 0.00000 0.00009 0.00002 0.00010 2.17211 A6 1.99591 -0.00009 -0.00075 -0.00020 -0.00095 1.99496 A7 1.88962 0.00001 0.00020 -0.00016 0.00004 1.88966 A8 1.88967 0.00001 0.00020 -0.00016 0.00004 1.88971 A9 2.03631 -0.00002 -0.00008 -0.00010 -0.00018 2.03613 A10 1.83809 0.00003 0.00019 0.00046 0.00065 1.83874 A11 1.90004 -0.00001 -0.00024 0.00001 -0.00023 1.89981 A12 1.90003 -0.00001 -0.00024 0.00001 -0.00023 1.89980 A13 1.88556 -0.00001 -0.00001 -0.00012 -0.00014 1.88543 A14 1.88558 -0.00001 -0.00001 -0.00012 -0.00014 1.88545 A15 2.07487 0.00002 0.00000 0.00008 0.00008 2.07494 A16 1.83679 0.00002 0.00009 0.00026 0.00035 1.83715 A17 1.88358 0.00000 -0.00002 -0.00003 -0.00006 1.88352 A18 1.88362 0.00000 -0.00003 -0.00003 -0.00005 1.88357 A19 1.88361 0.00000 -0.00002 -0.00003 -0.00005 1.88356 A20 1.88358 0.00000 -0.00003 -0.00003 -0.00006 1.88353 A21 2.07487 0.00002 0.00000 0.00008 0.00008 2.07494 A22 1.83679 0.00002 0.00009 0.00026 0.00035 1.83714 A23 1.88559 -0.00001 -0.00001 -0.00012 -0.00014 1.88545 A24 1.88557 -0.00001 -0.00001 -0.00013 -0.00014 1.88542 A25 2.03631 -0.00002 -0.00008 -0.00010 -0.00018 2.03613 A26 1.88965 0.00001 0.00020 -0.00016 0.00004 1.88969 A27 1.88964 0.00001 0.00020 -0.00016 0.00004 1.88968 A28 1.90001 -0.00001 -0.00024 0.00000 -0.00023 1.89977 A29 1.90008 -0.00001 -0.00024 0.00001 -0.00023 1.89985 A30 1.83809 0.00003 0.00019 0.00046 0.00065 1.83874 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D5 0.00085 0.00000 0.00002 0.00005 0.00007 0.00092 D6 2.15021 -0.00002 -0.00020 -0.00014 -0.00034 2.14987 D7 -2.14861 0.00002 0.00023 0.00024 0.00047 -2.14814 D8 -3.14079 0.00000 0.00001 0.00005 0.00007 -3.14072 D9 -0.99143 -0.00002 -0.00020 -0.00014 -0.00034 -0.99176 D10 0.99294 0.00002 0.00023 0.00024 0.00047 0.99341 D11 2.14883 -0.00002 -0.00022 -0.00021 -0.00043 2.14840 D12 -2.14999 0.00002 0.00021 0.00017 0.00038 -2.14961 D13 -0.00057 0.00000 -0.00001 -0.00002 -0.00003 -0.00059 D14 -0.99269 -0.00002 -0.00022 -0.00021 -0.00043 -0.99312 D15 0.99168 0.00002 0.00021 0.00017 0.00037 0.99206 D16 3.14110 0.00000 0.00000 -0.00002 -0.00003 3.14108 D17 -2.15206 0.00000 0.00004 0.00008 0.00013 -2.15194 D18 2.15234 -0.00001 -0.00005 -0.00010 -0.00015 2.15220 D19 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D20 1.98712 0.00002 0.00003 0.00036 0.00039 1.98751 D21 0.00834 0.00001 -0.00006 0.00018 0.00012 0.00846 D22 -2.14390 0.00001 -0.00001 0.00026 0.00025 -2.14365 D23 -0.00800 -0.00001 0.00006 -0.00019 -0.00014 -0.00814 D24 -1.98678 -0.00002 -0.00004 -0.00037 -0.00041 -1.98719 D25 2.14416 -0.00001 0.00001 -0.00028 -0.00027 2.14389 D26 -2.15243 0.00001 0.00005 0.00019 0.00025 -2.15218 D27 2.15393 -0.00001 -0.00003 -0.00008 -0.00011 2.15382 D28 0.00078 0.00000 0.00001 0.00006 0.00008 0.00085 D29 0.00071 0.00000 0.00001 0.00006 0.00007 0.00078 D30 -1.97611 -0.00002 -0.00007 -0.00022 -0.00029 -1.97640 D31 2.15392 -0.00001 -0.00003 -0.00008 -0.00010 2.15382 D32 1.97754 0.00002 0.00009 0.00033 0.00042 1.97797 D33 0.00072 0.00000 0.00001 0.00005 0.00006 0.00079 D34 -2.15243 0.00001 0.00006 0.00019 0.00025 -2.15218 D35 -0.00123 0.00000 -0.00002 -0.00008 -0.00010 -0.00133 D36 -2.14524 0.00001 -0.00003 0.00020 0.00016 -2.14507 D37 2.14283 -0.00002 -0.00001 -0.00035 -0.00036 2.14247 D38 2.15101 -0.00001 -0.00006 -0.00017 -0.00023 2.15077 D39 0.00700 0.00001 -0.00007 0.00011 0.00003 0.00703 D40 -1.98812 -0.00002 -0.00005 -0.00044 -0.00049 -1.98861 D41 -2.15340 0.00000 0.00003 0.00002 0.00004 -2.15336 D42 1.98577 0.00002 0.00002 0.00029 0.00031 1.98608 D43 -0.00935 -0.00001 0.00004 -0.00026 -0.00022 -0.00956 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-4.758287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4927 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4927 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.1122 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.1122 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.536 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1092 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.1092 -DE/DX = -0.0001 ! ! R11 R(8,11) 1.538 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1092 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.1092 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.536 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1122 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.1122 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.1962 -DE/DX = 0.0001 ! ! A2 A(2,1,14) 124.4468 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.3571 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 121.1961 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 124.4468 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.3571 -DE/DX = -0.0001 ! ! A7 A(2,5,6) 108.2673 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.2703 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.672 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.315 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.8645 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.8639 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0348 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.036 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.8811 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.2405 -DE/DX = 0.0 ! ! A17 A(9,8,11) 107.9211 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.9235 -DE/DX = 0.0 ! ! A19 A(8,11,12) 107.923 -DE/DX = 0.0 ! ! A20 A(8,11,13) 107.9214 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.8812 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.2402 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0363 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0349 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.6721 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.2689 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.2684 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.8623 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.8666 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.3147 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0024 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9928 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.9996 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 0.0485 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 123.1981 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -123.1063 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -179.9541 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -56.8045 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 56.891 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 123.1187 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -123.1852 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -0.0324 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -56.8768 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 56.8192 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 179.9721 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -123.3042 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 123.3202 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0058 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 113.8535 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.4779 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -122.8364 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -0.4585 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -113.8341 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 122.8516 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.3252 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.4112 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 0.0447 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 0.0409 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -113.2227 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 123.4108 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 113.3049 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 0.0414 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.3252 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.0704 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.9131 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.775 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.2436 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.4009 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.911 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -123.381 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.7764 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.5355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068849 0.129827 0.000008 2 6 0 -1.735373 1.284377 -0.000742 3 1 0 -1.594332 -0.825789 0.000668 4 1 0 -2.825702 1.307181 -0.000678 5 6 0 -1.091454 2.631039 -0.001822 6 1 0 -1.461785 3.193821 -0.886727 7 1 0 -1.462422 3.195603 0.881675 8 6 0 0.444284 2.660977 -0.001289 9 1 0 0.776015 3.247550 0.879758 10 1 0 0.776678 3.246067 -0.883068 11 6 0 1.213236 1.329000 0.000157 12 1 0 1.885726 1.324040 0.882250 13 1 0 1.887504 1.323187 -0.880573 14 6 0 0.419348 0.014041 -0.000029 15 1 0 0.722153 -0.588904 0.884103 16 1 0 0.722114 -0.588723 -0.884298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333131 0.000000 3 H 1.090566 2.114874 0.000000 4 H 2.114874 1.090567 2.462891 0.000000 5 C 2.501315 1.492694 3.493215 2.181792 0.000000 6 H 3.213838 2.122687 4.118532 2.490936 1.112171 7 H 3.214221 2.122722 4.118880 2.490626 1.112167 8 C 2.948948 2.577971 4.038997 3.539148 1.536029 9 H 3.727959 3.307023 4.794104 4.184802 2.155159 10 H 3.727833 3.307133 4.794026 4.185096 2.155172 11 C 2.577970 2.948947 3.539145 4.038997 2.647056 12 H 3.306661 3.727413 4.184466 4.793474 3.369485 13 H 3.307499 3.728384 4.185434 4.794661 3.369996 14 C 1.492695 2.501315 2.181793 3.493216 3.021788 15 H 2.122708 3.214275 2.490517 4.118889 3.800272 16 H 2.122701 3.213785 2.491041 4.118523 3.799297 6 7 8 9 10 6 H 0.000000 7 H 1.768402 0.000000 8 C 2.168184 2.168174 0.000000 9 H 2.851509 2.239041 1.109215 0.000000 10 H 2.239076 2.851391 1.109211 1.762826 0.000000 11 C 3.379329 3.379412 1.538003 2.155388 2.155416 12 H 4.222700 3.835733 2.155412 2.220666 2.835582 13 H 3.836281 4.222969 2.155390 2.835021 2.220678 14 C 3.799460 3.800105 2.647054 3.369988 3.369485 15 H 4.713219 4.369768 3.379772 3.836835 4.222898 16 H 4.367729 4.712959 3.378971 4.222770 3.835178 11 12 13 14 15 11 C 0.000000 12 H 1.109214 0.000000 13 H 1.109214 1.762824 0.000000 14 C 1.536025 2.155174 2.155157 0.000000 15 H 2.168151 2.239031 2.851002 1.112171 0.000000 16 H 2.168207 2.851902 2.239094 1.112170 1.768401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666555 1.330650 -0.000110 2 6 0 -0.666576 1.330640 -0.000226 3 1 0 1.231429 2.263523 -0.000333 4 1 0 -1.231462 2.263505 -0.000586 5 6 0 -1.510895 0.099681 0.000214 6 1 0 -2.184018 0.138960 0.884684 7 1 0 -2.184731 0.138753 -0.883718 8 6 0 -0.768992 -1.245296 0.000062 9 1 0 -1.110557 -1.825795 -0.881251 10 1 0 -1.110086 -1.825759 0.881575 11 6 0 0.769012 -1.245283 -0.000386 12 1 0 1.110108 -1.825140 -0.882300 13 1 0 1.110591 -1.826385 0.880523 14 6 0 1.510893 0.099702 0.000383 15 1 0 2.185037 0.138985 -0.883308 16 1 0 2.183711 0.138796 0.885092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935754 4.4649167 2.3992504 ********************************************************************** 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) Virtual (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 -- -1.06304 -0.95789 -0.95141 -0.79781 -0.76837 Alpha occ. eigenvalues -- -0.60934 -0.59932 -0.59513 -0.52397 -0.52041 Alpha occ. eigenvalues -- -0.48187 -0.47443 -0.46801 -0.41897 -0.40549 Alpha occ. eigenvalues -- -0.40070 -0.34293 Alpha virt. eigenvalues -- 0.05766 0.14963 0.15518 0.17286 0.17300 Alpha virt. eigenvalues -- 0.18917 0.19565 0.20807 0.22100 0.22307 Alpha virt. eigenvalues -- 0.22938 0.23374 0.23846 0.23860 0.24169 Alpha virt. eigenvalues -- 0.24272 0.24712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154611 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154612 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.868295 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.868295 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251573 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864980 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864992 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.241435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877056 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877057 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.241435 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877051 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877062 0.000000 0.000000 0.000000 14 C 0.000000 4.251573 0.000000 0.000000 15 H 0.000000 0.000000 0.864995 0.000000 16 H 0.000000 0.000000 0.000000 0.864978 Mulliken charges: 1 1 C -0.154611 2 C -0.154612 3 H 0.131705 4 H 0.131705 5 C -0.251573 6 H 0.135020 7 H 0.135008 8 C -0.241435 9 H 0.122944 10 H 0.122943 11 C -0.241435 12 H 0.122949 13 H 0.122938 14 C -0.251573 15 H 0.135005 16 H 0.135022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022907 2 C -0.022907 5 C 0.018455 8 C 0.004452 11 C 0.004452 14 C 0.018455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4586 Z= 0.0003 Tot= 0.4586 N-N= 1.453777990052D+02 E-N=-2.488515267680D+02 KE=-2.114031558719D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C6H10|AT3815|31-Oct-2017| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-1.0688491016,0.1298274168,0.0000081009|C,-1.7353732796,1 .2843765829,-0.0007415875|H,-1.5943315817,-0.8257889562,0.0006679903|H ,-2.825701526,1.3071808468,-0.000678225|C,-1.0914536569,2.6310392752,- 0.0018219965|H,-1.4617851521,3.1938211412,-0.8867266038|H,-1.462421683 6,3.1956034395,0.8816746985|C,0.4442839077,2.6609772896,-0.001289392|H ,0.7760154333,3.2475503945,0.8797575025|H,0.776677734,3.2460671277,-0. 8830676289|C,1.2132361476,1.3289995868,0.0001571306|H,1.8857262485,1.3 240398378,0.8822496766|H,1.8875037937,1.3231865195,-0.8805731816|C,0.4 193481147,0.0140414392,-0.000028858|H,0.7221530919,-0.588904356,0.8841 0279|H,0.7221139404,-0.5887225653,-0.8842977762||Version=EM64W-G09RevD .01|State=1-A|HF=0.002777|RMSD=3.948e-009|RMSF=1.042e-004|Dipole=0.156 2735,0.0902147,-0.0001484|PG=C01 [X(C6H10)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:04:06 2017.