Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9520. 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 28-Feb-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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 1.25477 -0.67623 -0.25669 H 2.0614 -1.27846 -0.65928 C 0.0821 -1.40892 0.32701 H 0.08932 -2.47504 0.03221 H 0.1689 -1.39612 1.43479 C 1.26247 0.66159 -0.25704 H 2.07598 1.25429 -0.65994 C 0.09834 1.40805 0.32633 H 0.18514 1.3949 1.43411 H 0.11781 2.47384 0.0309 C -1.25211 -0.76328 -0.09236 H -2.05556 -1.1316 0.57192 H -1.51088 -1.11802 -1.10928 C -1.2433 0.7776 -0.09246 H -1.4984 1.13514 -1.10932 H -2.04224 1.15517 0.57208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 estimate D2E/DX2 ! ! R2 R(1,3) 1.5009 estimate D2E/DX2 ! ! R3 R(1,6) 1.3378 estimate D2E/DX2 ! ! R4 R(3,4) 1.1061 estimate D2E/DX2 ! ! R5 R(3,5) 1.1112 estimate D2E/DX2 ! ! R6 R(3,11) 1.5404 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 estimate D2E/DX2 ! ! R11 R(8,14) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.036 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.4423 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.5217 estimate D2E/DX2 ! ! A4 A(1,3,4) 111.2078 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.7252 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.4839 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.038 estimate D2E/DX2 ! ! A8 A(4,3,11) 109.6983 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.5256 estimate D2E/DX2 ! ! A10 A(1,6,7) 123.4417 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.5229 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0353 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7233 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.207 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.4887 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0376 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5245 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.6975 estimate D2E/DX2 ! ! A19 A(3,11,12) 109.0393 estimate D2E/DX2 ! ! A20 A(3,11,13) 108.5458 estimate D2E/DX2 ! ! A21 A(3,11,14) 114.4688 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9693 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7131 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7555 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.4707 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.5463 estimate D2E/DX2 ! ! A27 A(8,14,16) 109.0379 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7548 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7129 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9691 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.5855 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 101.802 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -137.356 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 165.5101 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -78.1024 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 42.7396 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0002 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -179.8951 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.8981 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.0028 estimate D2E/DX2 ! ! D11 D(1,3,11,12) -163.7705 estimate D2E/DX2 ! ! D12 D(1,3,11,13) 81.2205 estimate D2E/DX2 ! ! D13 D(1,3,11,14) -40.4663 estimate D2E/DX2 ! ! D14 D(4,3,11,12) 72.5987 estimate D2E/DX2 ! ! D15 D(4,3,11,13) -42.4103 estimate D2E/DX2 ! ! D16 D(4,3,11,14) -164.0971 estimate D2E/DX2 ! ! D17 D(5,3,11,12) -43.3976 estimate D2E/DX2 ! ! D18 D(5,3,11,13) -158.4066 estimate D2E/DX2 ! ! D19 D(5,3,11,14) 79.9066 estimate D2E/DX2 ! ! D20 D(1,6,8,9) 78.1084 estimate D2E/DX2 ! ! D21 D(1,6,8,10) -165.5062 estimate D2E/DX2 ! ! D22 D(1,6,8,14) -42.7341 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -101.7935 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 14.5919 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 137.364 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 40.4355 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -81.2521 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 163.7396 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -79.9374 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 158.375 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 43.3668 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 164.0679 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 42.3803 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -72.628 estimate D2E/DX2 ! ! D35 D(3,11,14,8) 0.0211 estimate D2E/DX2 ! ! D36 D(3,11,14,15) 121.5945 estimate D2E/DX2 ! ! D37 D(3,11,14,16) -122.9192 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 122.9621 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4645 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0218 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -121.5508 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0226 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.5089 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 1.254773 -0.676227 -0.256691 2 1 0 2.061404 -1.278461 -0.659284 3 6 0 0.082099 -1.408919 0.327010 4 1 0 0.089321 -2.475036 0.032206 5 1 0 0.168904 -1.396117 1.434786 6 6 0 1.262467 0.661588 -0.257036 7 1 0 2.075975 1.254289 -0.659943 8 6 0 0.098344 1.408047 0.326334 9 1 0 0.185143 1.394901 1.434109 10 1 0 0.117808 2.473839 0.030904 11 6 0 -1.252105 -0.763277 -0.092360 12 1 0 -2.055564 -1.131597 0.571921 13 1 0 -1.510884 -1.118016 -1.109277 14 6 0 -1.243295 0.777604 -0.092457 15 1 0 -1.498403 1.135140 -1.109320 16 1 0 -2.042239 1.155166 0.572083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084168 0.000000 3 C 1.500903 2.215275 0.000000 4 H 2.162742 2.408124 1.106150 0.000000 5 H 2.135052 2.824983 1.111246 1.771336 0.000000 6 C 1.337837 2.136327 2.453850 3.361301 2.879634 7 H 2.136323 2.532792 3.470201 4.281790 3.879364 8 C 2.453863 3.470212 2.817013 3.894217 3.016120 9 H 2.879667 3.879370 3.016238 4.117150 2.791065 10 H 3.361297 4.281785 3.894196 4.948957 4.117044 11 C 2.513766 3.400906 1.540398 2.178316 2.179892 12 H 3.442716 4.299635 2.169445 2.587789 2.400576 13 H 2.927617 3.604092 2.164518 2.388544 3.061255 14 C 2.894986 3.933158 2.591043 3.517254 3.008628 15 H 3.404116 4.324376 3.321636 4.105767 3.957228 16 H 3.861496 4.927341 3.338773 4.244217 3.484603 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500901 2.215267 0.000000 9 H 2.135028 2.824902 1.111248 0.000000 10 H 2.162731 2.408109 1.106151 1.771334 0.000000 11 C 2.894897 3.933045 2.591074 3.008907 3.517211 12 H 3.861607 4.927429 3.339075 3.485302 4.244457 13 H 3.403642 4.323805 3.321383 3.957281 4.105371 14 C 2.513840 3.401003 1.540402 2.179884 2.178310 15 H 2.927976 3.604485 2.164528 3.061182 2.388381 16 H 3.442694 4.299698 2.169432 2.400373 2.587968 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107667 1.767283 0.000000 14 C 1.540906 2.178584 2.167695 0.000000 15 H 2.167685 2.876647 2.253191 1.107665 0.000000 16 H 2.178582 2.286802 2.876920 1.105657 1.767279 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 0.669480 1.299218 -0.174744 2 1 0 1.267324 2.134545 -0.521489 3 6 0 1.408530 0.093528 0.328072 4 1 0 2.474541 0.126459 0.034642 5 1 0 1.395458 0.104798 1.439184 6 6 0 -0.668357 1.299770 -0.174818 7 1 0 -1.265467 2.135594 -0.521635 8 6 0 -1.408483 0.094729 0.327970 9 1 0 -1.395607 0.106132 1.439085 10 1 0 -2.474415 0.128525 0.034344 11 6 0 0.769953 -1.212531 -0.181099 12 1 0 1.142678 -2.057286 0.427128 13 1 0 1.125892 -1.399721 -1.213181 14 6 0 -0.770953 -1.211968 -0.180888 15 1 0 -1.127298 -1.399306 -1.212801 16 1 0 -1.144124 -2.056222 0.427763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174049 4.6014090 2.5921569 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 146.5307036410 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) = -0.175975103156E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156311 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156306 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.871626 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.871631 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.156311 2 H 0.134608 3 C -0.254887 4 H 0.128597 5 H 0.140913 6 C -0.156306 7 H 0.134607 8 C -0.254887 9 H 0.140911 10 H 0.128597 11 C -0.243536 12 H 0.122245 13 H 0.128374 14 C -0.243539 15 H 0.128369 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021703 3 C 0.014623 6 C -0.021699 8 C 0.014621 11 C 0.007082 14 C 0.007076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307036410D+02 E-N=-2.511305042734D+02 KE=-2.116452766336D+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 0.000010020 -0.000093157 0.000175532 2 1 -0.000054766 0.000036721 0.000071996 3 6 0.000015398 -0.000210752 -0.000189230 4 1 -0.000000500 0.000219435 -0.000015094 5 1 -0.000016269 -0.000075008 -0.000233992 6 6 0.000011713 0.000092729 0.000175015 7 1 -0.000055256 -0.000035911 0.000072106 8 6 0.000017752 0.000210651 -0.000189108 9 1 -0.000015468 0.000075180 -0.000233964 10 1 -0.000003047 -0.000219388 -0.000014906 11 6 0.000000893 -0.000068248 0.000115349 12 1 0.000052275 0.000013119 -0.000005208 13 1 -0.000008093 0.000016911 0.000080827 14 6 0.000001672 0.000068024 0.000115284 15 1 -0.000008365 -0.000016618 0.000080529 16 1 0.000052043 -0.000013688 -0.000005135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233992 RMS 0.000105318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235397 RMS 0.000076750 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73121877D-05 EMin= 2.82119046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00571552 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R2 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R3 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R4 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R5 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R6 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R8 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R10 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R12 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R13 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R16 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 A1 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A2 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A3 2.08605 0.00003 0.00000 0.00217 0.00215 2.08820 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A6 1.94576 0.00007 0.00000 0.00220 0.00218 1.94794 A7 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85031 A8 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A9 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A10 2.15446 0.00000 0.00000 -0.00099 -0.00098 2.15348 A11 2.08607 0.00003 0.00000 0.00217 0.00215 2.08822 A12 2.04265 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A13 1.89758 -0.00006 0.00000 -0.00040 -0.00040 1.89718 A14 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A15 1.94584 0.00007 0.00000 0.00219 0.00218 1.94803 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91156 -0.00006 0.00000 -0.00062 -0.00062 1.91094 A18 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A19 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A20 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A21 1.99786 0.00002 0.00000 0.00198 0.00197 1.99982 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A24 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A25 1.99789 0.00002 0.00000 0.00198 0.00196 1.99985 A26 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A27 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A28 1.89813 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A29 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -0.25457 -0.00001 0.00000 -0.00575 -0.00575 -0.26032 D2 1.77678 -0.00003 0.00000 -0.00683 -0.00682 1.76996 D3 -2.39731 -0.00010 0.00000 -0.00649 -0.00649 -2.40380 D4 2.88870 -0.00007 0.00000 -0.00790 -0.00791 2.88079 D5 -1.36314 -0.00009 0.00000 -0.00898 -0.00898 -1.37212 D6 0.74595 -0.00015 0.00000 -0.00864 -0.00864 0.73731 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13976 -0.00006 0.00000 -0.00229 -0.00230 3.14113 D9 3.13981 0.00006 0.00000 0.00230 0.00230 -3.14107 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D11 -2.85833 0.00008 0.00000 0.00769 0.00769 -2.85065 D12 1.41757 0.00008 0.00000 0.00865 0.00865 1.42622 D13 -0.70627 0.00015 0.00000 0.00825 0.00825 -0.69802 D14 1.26709 0.00000 0.00000 0.00715 0.00716 1.27424 D15 -0.74020 0.00001 0.00000 0.00812 0.00812 -0.73208 D16 -2.86403 0.00007 0.00000 0.00771 0.00772 -2.85632 D17 -0.75743 0.00001 0.00000 0.00818 0.00818 -0.74925 D18 -2.76472 0.00002 0.00000 0.00914 0.00914 -2.75558 D19 1.39463 0.00008 0.00000 0.00874 0.00874 1.40337 D20 1.36325 0.00009 0.00000 0.00898 0.00898 1.37223 D21 -2.88863 0.00007 0.00000 0.00790 0.00791 -2.88072 D22 -0.74585 0.00015 0.00000 0.00864 0.00864 -0.73721 D23 -1.77663 0.00003 0.00000 0.00683 0.00683 -1.76980 D24 0.25468 0.00001 0.00000 0.00575 0.00576 0.26043 D25 2.39745 0.00010 0.00000 0.00649 0.00649 2.40394 D26 0.70573 -0.00015 0.00000 -0.00825 -0.00825 0.69748 D27 -1.41812 -0.00008 0.00000 -0.00866 -0.00866 -1.42678 D28 2.85780 -0.00008 0.00000 -0.00769 -0.00770 2.85010 D29 -1.39517 -0.00008 0.00000 -0.00874 -0.00874 -1.40391 D30 2.76417 -0.00002 0.00000 -0.00915 -0.00915 2.75502 D31 0.75689 -0.00001 0.00000 -0.00818 -0.00818 0.74871 D32 2.86352 -0.00007 0.00000 -0.00772 -0.00772 2.85580 D33 0.73968 -0.00001 0.00000 -0.00813 -0.00813 0.73155 D34 -1.26760 0.00000 0.00000 -0.00716 -0.00716 -1.27476 D35 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D36 2.12222 -0.00002 0.00000 0.00057 0.00056 2.12279 D37 -2.14534 -0.00002 0.00000 -0.00035 -0.00035 -2.14569 D38 2.14609 0.00002 0.00000 0.00036 0.00036 2.14645 D39 -2.01524 0.00000 0.00000 0.00092 0.00092 -2.01432 D40 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D41 -2.12146 0.00002 0.00000 -0.00056 -0.00056 -2.12202 D42 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D43 2.01601 0.00000 0.00000 -0.00091 -0.00091 2.01510 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021690 0.001800 NO RMS Displacement 0.005713 0.001200 NO Predicted change in Energy=-8.727682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256213 -0.676276 -0.252826 2 1 0 2.064586 -1.277558 -0.652987 3 6 0 0.081877 -1.411679 0.323598 4 1 0 0.088956 -2.475262 0.020989 5 1 0 0.167746 -1.407581 1.431129 6 6 0 1.263908 0.661621 -0.253172 7 1 0 2.079146 1.253351 -0.653648 8 6 0 0.098154 1.410808 0.322920 9 1 0 0.184119 1.406379 1.430444 10 1 0 0.117445 2.474062 0.019684 11 6 0 -1.252410 -0.763341 -0.090791 12 1 0 -2.053850 -1.131388 0.575955 13 1 0 -1.515244 -1.117433 -1.106756 14 6 0 -1.243599 0.777672 -0.090885 15 1 0 -1.502774 1.134612 -1.106793 16 1 0 -2.040524 1.154936 0.576124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084037 0.000000 3 C 1.500715 2.214236 0.000000 4 H 2.161900 2.406627 1.105817 0.000000 5 H 2.134307 2.821072 1.110862 1.770493 0.000000 6 C 1.337919 2.135733 2.455287 3.360909 2.884447 7 H 2.135729 2.530951 3.470804 4.280018 3.883336 8 C 2.455300 3.470815 2.822533 3.897792 3.029238 9 H 2.884482 3.883344 3.029358 4.130709 2.814007 10 H 3.360906 4.280012 3.897770 4.949407 4.130600 11 C 2.515358 3.403373 1.540254 2.177712 2.179020 12 H 3.442459 4.300370 2.168774 2.589518 2.396476 13 H 2.933392 3.612026 2.164091 2.385156 3.059004 14 C 2.896420 3.934974 2.592671 3.517073 3.013927 15 H 3.408898 4.330192 3.322760 4.103253 3.961619 16 H 3.861213 4.927440 3.340040 4.245138 3.489123 6 7 8 9 10 6 C 0.000000 7 H 1.084039 0.000000 8 C 1.500714 2.214228 0.000000 9 H 2.134285 2.820990 1.110865 0.000000 10 H 2.161891 2.406613 1.105819 1.770491 0.000000 11 C 2.896332 3.934860 2.592702 3.014209 3.517029 12 H 3.861327 4.927531 3.340345 3.489831 4.245377 13 H 3.408420 4.329615 3.322503 3.961672 4.102850 14 C 2.515432 3.403470 1.540259 2.179012 2.177706 15 H 2.933755 3.612422 2.164102 3.058928 2.384993 16 H 3.442435 4.300431 2.168762 2.396273 2.589700 11 12 13 14 15 11 C 0.000000 12 H 1.105583 0.000000 13 H 1.107542 1.766864 0.000000 14 C 1.541039 2.178461 2.167305 0.000000 15 H 2.167295 2.875774 2.252079 1.107541 0.000000 16 H 2.178459 2.286362 2.876050 1.105585 1.766861 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 0.669497 1.300089 -0.172334 2 1 0 1.266365 2.136705 -0.517237 3 6 0 1.411288 0.093680 0.324122 4 1 0 2.474765 0.126753 0.022866 5 1 0 1.406925 0.105012 1.434918 6 6 0 -0.668422 1.300616 -0.172409 7 1 0 -1.264587 2.137706 -0.517384 8 6 0 -1.411245 0.094831 0.324019 9 1 0 -1.407082 0.106304 1.434817 10 1 0 -2.474641 0.128725 0.022566 11 6 0 0.770042 -1.213249 -0.178988 12 1 0 1.142499 -2.055640 0.432541 13 1 0 1.125359 -1.405412 -1.210236 14 6 0 -0.770997 -1.212716 -0.178775 15 1 0 -1.126720 -1.405044 -1.209850 16 1 0 -1.143863 -2.054615 0.433184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127989 4.6016608 2.5870687 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 146.5042048700 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000009 Ang= 0.02 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) = -0.177226769765E-02 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 0.9999 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 -0.000184656 0.000175853 -0.000031928 2 1 0.000098202 -0.000025259 0.000100631 3 6 0.000044395 0.000104356 -0.000046854 4 1 -0.000004678 0.000014857 -0.000086035 5 1 0.000035112 -0.000047961 0.000007146 6 6 -0.000186462 -0.000173784 -0.000031809 7 1 0.000098407 0.000024223 0.000100684 8 6 0.000043197 -0.000104849 -0.000046865 9 1 0.000035671 0.000047618 0.000007063 10 1 -0.000004824 -0.000014897 -0.000086028 11 6 0.000046031 0.000075242 0.000031573 12 1 -0.000012994 0.000024280 0.000039526 13 1 -0.000019612 0.000005656 -0.000014173 14 6 0.000045193 -0.000075809 0.000031683 15 1 -0.000019754 -0.000005391 -0.000014177 16 1 -0.000013229 -0.000024133 0.000039563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186462 RMS 0.000072005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200139 RMS 0.000042559 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-8.73D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3221D-01 Trust test= 1.43D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27260 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34017 0.35495 Eigenvalues --- 0.36081 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.90704685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81820 -0.81820 Iteration 1 RMS(Cart)= 0.00789572 RMS(Int)= 0.00003150 Iteration 2 RMS(Cart)= 0.00003819 RMS(Int)= 0.00001069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R2 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R3 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R4 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R5 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R6 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R7 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04869 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R10 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R11 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R12 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A2 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A3 2.08820 0.00001 0.00176 0.00073 0.00245 2.09065 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00139 1.93896 A5 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A6 1.94794 0.00005 0.00178 0.00101 0.00277 1.95071 A7 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A8 1.91429 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A9 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A10 2.15348 -0.00001 -0.00080 -0.00044 -0.00123 2.15225 A11 2.08822 0.00001 0.00176 0.00073 0.00245 2.09068 A12 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A13 1.89718 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A14 1.94034 -0.00002 -0.00048 -0.00092 -0.00139 1.93894 A15 1.94803 0.00005 0.00178 0.00101 0.00277 1.95079 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A18 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A19 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A20 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A21 1.99982 -0.00002 0.00161 0.00062 0.00219 2.00202 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A24 1.89759 -0.00002 -0.00045 -0.00022 -0.00067 1.89692 A25 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00205 A26 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A27 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A28 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89690 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A30 1.84912 0.00000 -0.00032 0.00014 -0.00018 1.84894 D1 -0.26032 -0.00006 -0.00471 -0.00986 -0.01457 -0.27489 D2 1.76996 -0.00007 -0.00558 -0.01026 -0.01584 1.75412 D3 -2.40380 -0.00007 -0.00531 -0.00911 -0.01442 -2.41822 D4 2.88079 -0.00002 -0.00647 -0.00398 -0.01046 2.87033 D5 -1.37212 -0.00004 -0.00734 -0.00437 -0.01172 -1.38384 D6 0.73731 -0.00004 -0.00707 -0.00322 -0.01030 0.72701 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14113 0.00004 -0.00188 0.00628 0.00440 -3.13766 D9 -3.14107 -0.00004 0.00188 -0.00628 -0.00439 3.13772 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D11 -2.85065 0.00004 0.00629 0.00367 0.00997 -2.84067 D12 1.42622 0.00002 0.00708 0.00343 0.01051 1.43673 D13 -0.69802 0.00004 0.00675 0.00308 0.00983 -0.68819 D14 1.27424 0.00003 0.00585 0.00460 0.01046 1.28470 D15 -0.73208 0.00001 0.00664 0.00436 0.01100 -0.72108 D16 -2.85632 0.00004 0.00631 0.00401 0.01032 -2.84600 D17 -0.74925 0.00002 0.00669 0.00449 0.01118 -0.73808 D18 -2.75558 0.00000 0.00748 0.00424 0.01172 -2.74386 D19 1.40337 0.00003 0.00715 0.00389 0.01104 1.41441 D20 1.37223 0.00004 0.00735 0.00438 0.01172 1.38395 D21 -2.88072 0.00002 0.00647 0.00398 0.01046 -2.87026 D22 -0.73721 0.00004 0.00707 0.00323 0.01031 -0.72690 D23 -1.76980 0.00007 0.00559 0.01026 0.01584 -1.75396 D24 0.26043 0.00006 0.00471 0.00987 0.01458 0.27501 D25 2.40394 0.00007 0.00531 0.00911 0.01443 2.41837 D26 0.69748 -0.00004 -0.00675 -0.00309 -0.00985 0.68762 D27 -1.42678 -0.00002 -0.00709 -0.00344 -0.01053 -1.43731 D28 2.85010 -0.00004 -0.00630 -0.00369 -0.00999 2.84011 D29 -1.40391 -0.00003 -0.00715 -0.00391 -0.01106 -1.41498 D30 2.75502 0.00000 -0.00748 -0.00426 -0.01174 2.74328 D31 0.74871 -0.00002 -0.00670 -0.00450 -0.01120 0.73751 D32 2.85580 -0.00004 -0.00632 -0.00402 -0.01034 2.84546 D33 0.73155 -0.00001 -0.00665 -0.00437 -0.01102 0.72053 D34 -1.27476 -0.00003 -0.00586 -0.00462 -0.01048 -1.28524 D35 0.00037 0.00000 0.00000 0.00001 0.00002 0.00039 D36 2.12279 0.00000 0.00046 0.00064 0.00110 2.12389 D37 -2.14569 0.00000 -0.00029 0.00031 0.00002 -2.14567 D38 2.14645 0.00000 0.00029 -0.00029 0.00000 2.14646 D39 -2.01432 0.00000 0.00075 0.00034 0.00109 -2.01323 D40 0.00038 0.00000 0.00000 0.00001 0.00001 0.00040 D41 -2.12202 0.00000 -0.00045 -0.00062 -0.00107 -2.12309 D42 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D43 2.01510 0.00000 -0.00074 -0.00032 -0.00106 2.01404 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029302 0.001800 NO RMS Displacement 0.007891 0.001200 NO Predicted change in Energy=-6.933449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257286 -0.676129 -0.249755 2 1 0 2.070507 -1.276369 -0.641792 3 6 0 0.081478 -1.414500 0.318661 4 1 0 0.088232 -2.474903 0.005495 5 1 0 0.167460 -1.421657 1.426030 6 6 0 1.264980 0.661461 -0.250104 7 1 0 2.085054 1.252096 -0.642457 8 6 0 0.097789 1.413632 0.317978 9 1 0 0.184001 1.420466 1.425333 10 1 0 0.116716 2.473702 0.004178 11 6 0 -1.253266 -0.763159 -0.088839 12 1 0 -2.051768 -1.130310 0.581982 13 1 0 -1.522131 -1.116505 -1.103477 14 6 0 -1.244458 0.777500 -0.088925 15 1 0 -1.509687 1.133773 -1.103496 16 1 0 -2.038444 1.153828 0.582173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084116 0.000000 3 C 1.500271 2.213094 0.000000 4 H 2.160423 2.405177 1.105701 0.000000 5 H 2.133493 2.813998 1.110725 1.770177 0.000000 6 C 1.337612 2.134824 2.456376 3.359590 2.890218 7 H 2.134822 2.528506 3.471137 4.277576 3.886484 8 C 2.456390 3.471149 2.828179 3.901082 3.044914 9 H 2.890255 3.886493 3.045040 4.147169 2.842171 10 H 3.359586 4.277570 3.901058 4.948687 4.147055 11 C 2.517208 3.408314 1.540079 2.176829 2.178741 12 H 3.442079 4.302570 2.168142 2.592271 2.392127 13 H 2.940737 3.625708 2.163988 2.380827 3.057163 14 C 2.897866 3.938659 2.594051 3.516121 3.020745 15 H 3.414785 4.340477 3.323859 4.099482 3.967562 16 H 3.860400 4.928227 3.340632 4.245351 3.494457 6 7 8 9 10 6 C 0.000000 7 H 1.084118 0.000000 8 C 1.500271 2.213085 0.000000 9 H 2.133470 2.813913 1.110728 0.000000 10 H 2.160413 2.405163 1.105702 1.770174 0.000000 11 C 2.897776 3.938543 2.594083 3.021038 3.516073 12 H 3.860521 4.928326 3.340948 3.495191 4.245596 13 H 3.414292 4.339884 3.323592 3.967618 4.099061 14 C 2.517284 3.408414 1.540085 2.178734 2.176824 15 H 2.941110 3.626116 2.163998 3.057082 2.380659 16 H 3.442052 4.302628 2.168131 2.391919 2.592463 11 12 13 14 15 11 C 0.000000 12 H 1.105625 0.000000 13 H 1.107534 1.766771 0.000000 14 C 1.540685 2.177523 2.166489 0.000000 15 H 2.166479 2.874154 2.250312 1.107533 0.000000 16 H 2.177522 2.284177 2.874440 1.105627 1.766768 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 0.669338 1.300855 -0.170279 2 1 0 1.265133 2.141485 -0.507439 3 6 0 1.414110 0.093935 0.319077 4 1 0 2.474406 0.127125 0.007236 5 1 0 1.421002 0.106358 1.429711 6 6 0 -0.668274 1.301375 -0.170357 7 1 0 -1.263372 2.142471 -0.507590 8 6 0 -1.414068 0.095074 0.318970 9 1 0 -1.421169 0.107653 1.429604 10 1 0 -2.474280 0.129070 0.006926 11 6 0 0.769871 -1.214338 -0.176122 12 1 0 1.141422 -2.053569 0.440358 13 1 0 1.124475 -1.413453 -1.206288 14 6 0 -0.770814 -1.213814 -0.175900 15 1 0 -1.125838 -1.413114 -1.205884 16 1 0 -1.142755 -2.052549 0.441024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100457 4.6013646 2.5814616 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 146.4775611804 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 -0.000003 Ang= 0.04 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) = -0.177978164922E-02 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9999 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 -0.000029017 0.000033700 0.000037056 2 1 0.000092866 -0.000069725 -0.000041130 3 6 -0.000088441 0.000154927 -0.000018157 4 1 -0.000030101 -0.000153049 -0.000080432 5 1 0.000049982 -0.000002859 0.000103209 6 6 -0.000029615 -0.000033242 0.000037424 7 1 0.000093694 0.000068604 -0.000041160 8 6 -0.000090234 -0.000154019 -0.000018344 9 1 0.000050048 0.000002359 0.000103198 10 1 -0.000028325 0.000153309 -0.000080617 11 6 0.000054399 -0.000017736 0.000005492 12 1 -0.000053794 -0.000024347 0.000041313 13 1 0.000003493 -0.000033212 -0.000047539 14 6 0.000054658 0.000017249 0.000005679 15 1 0.000003750 0.000033116 -0.000047382 16 1 -0.000053365 0.000024925 0.000041390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154927 RMS 0.000066629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169376 RMS 0.000041935 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.51D-06 DEPred=-6.93D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9456D-01 Trust test= 1.08D+00 RLast= 6.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27300 0.28578 0.30489 Eigenvalues --- 0.32018 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34503 0.35495 Eigenvalues --- 0.37242 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95252809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06477 -0.00647 -0.05830 Iteration 1 RMS(Cart)= 0.00132342 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R2 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R3 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R4 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R5 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R6 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91023 R7 2.04869 0.00012 0.00000 0.00037 0.00036 2.04905 R8 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.91034 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R13 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A2 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A3 2.09065 -0.00002 0.00028 0.00008 0.00036 2.09101 A4 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A6 1.95071 0.00002 0.00031 0.00020 0.00050 1.95121 A7 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85024 A8 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91287 A9 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A10 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A11 2.09068 -0.00002 0.00028 0.00008 0.00036 2.09103 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A13 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A14 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A15 1.95079 0.00002 0.00031 0.00020 0.00051 1.95130 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85023 A17 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A18 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91285 A19 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A21 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A24 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A25 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A26 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A27 1.90172 0.00001 -0.00008 0.00005 -0.00003 1.90170 A28 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -0.27489 -0.00002 -0.00128 -0.00090 -0.00218 -0.27707 D2 1.75412 -0.00002 -0.00142 -0.00089 -0.00231 1.75181 D3 -2.41822 0.00001 -0.00131 -0.00038 -0.00169 -2.41991 D4 2.87033 -0.00003 -0.00114 -0.00107 -0.00221 2.86812 D5 -1.38384 -0.00003 -0.00128 -0.00106 -0.00234 -1.38618 D6 0.72701 0.00000 -0.00117 -0.00055 -0.00172 0.72528 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13766 -0.00001 0.00015 -0.00019 -0.00004 -3.13770 D9 3.13772 0.00001 -0.00015 0.00019 0.00004 3.13775 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D11 -2.84067 0.00000 0.00109 0.00031 0.00141 -2.83927 D12 1.43673 0.00000 0.00118 0.00043 0.00162 1.43834 D13 -0.68819 0.00000 0.00112 0.00050 0.00162 -0.68657 D14 1.28470 0.00000 0.00109 0.00060 0.00170 1.28640 D15 -0.72108 0.00001 0.00119 0.00072 0.00191 -0.71917 D16 -2.84600 0.00000 0.00112 0.00079 0.00191 -2.84409 D17 -0.73808 -0.00001 0.00120 0.00046 0.00166 -0.73641 D18 -2.74386 0.00000 0.00129 0.00058 0.00187 -2.74199 D19 1.41441 -0.00001 0.00122 0.00065 0.00187 1.41628 D20 1.38395 0.00003 0.00128 0.00107 0.00235 1.38630 D21 -2.87026 0.00003 0.00114 0.00107 0.00221 -2.86805 D22 -0.72690 0.00000 0.00117 0.00056 0.00173 -0.72517 D23 -1.75396 0.00002 0.00142 0.00089 0.00231 -1.75165 D24 0.27501 0.00002 0.00128 0.00090 0.00218 0.27719 D25 2.41837 -0.00001 0.00131 0.00038 0.00170 2.42007 D26 0.68762 0.00000 -0.00112 -0.00052 -0.00164 0.68599 D27 -1.43731 0.00000 -0.00119 -0.00045 -0.00164 -1.43894 D28 2.84011 0.00000 -0.00110 -0.00033 -0.00143 2.83868 D29 -1.41498 0.00001 -0.00123 -0.00067 -0.00189 -1.41687 D30 2.74328 0.00000 -0.00129 -0.00060 -0.00189 2.74139 D31 0.73751 0.00001 -0.00120 -0.00048 -0.00168 0.73583 D32 2.84546 0.00000 -0.00112 -0.00081 -0.00193 2.84353 D33 0.72053 -0.00001 -0.00119 -0.00074 -0.00193 0.71860 D34 -1.28524 0.00000 -0.00110 -0.00062 -0.00172 -1.28696 D35 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D36 2.12389 -0.00001 0.00010 -0.00023 -0.00013 2.12376 D37 -2.14567 0.00000 -0.00002 -0.00018 -0.00020 -2.14587 D38 2.14646 0.00000 0.00002 0.00020 0.00022 2.14668 D39 -2.01323 -0.00001 0.00012 -0.00004 0.00008 -2.01314 D40 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D41 -2.12309 0.00001 -0.00010 0.00025 0.00015 -2.12293 D42 0.00041 0.00000 0.00000 0.00001 0.00001 0.00043 D43 2.01404 0.00001 -0.00012 0.00006 -0.00006 2.01398 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-4.261281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257594 -0.676154 -0.249024 2 1 0 2.071463 -1.276356 -0.640302 3 6 0 0.081345 -1.415023 0.318015 4 1 0 0.087740 -2.475053 0.002671 5 1 0 0.167638 -1.424280 1.425497 6 6 0 1.265288 0.661480 -0.249376 7 1 0 2.086010 1.252069 -0.640972 8 6 0 0.097664 1.414157 0.317328 9 1 0 0.184217 1.423094 1.424794 10 1 0 0.116226 2.473854 0.001343 11 6 0 -1.253424 -0.763195 -0.088433 12 1 0 -2.051675 -1.130369 0.582873 13 1 0 -1.522903 -1.116534 -1.103001 14 6 0 -1.244617 0.777539 -0.088511 15 1 0 -1.510475 1.133820 -1.103004 16 1 0 -2.038344 1.153877 0.583087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084308 0.000000 3 C 1.500341 2.213181 0.000000 4 H 2.160543 2.405295 1.105960 0.000000 5 H 2.133476 2.813176 1.110877 1.770577 0.000000 6 C 1.337656 2.134936 2.456729 3.359760 2.891440 7 H 2.134933 2.528467 3.471558 4.277709 3.887581 8 C 2.456744 3.471570 2.829227 3.901930 3.047894 9 H 2.891479 3.887590 3.048024 4.150578 2.847422 10 H 3.359755 4.277702 3.901905 4.948990 4.150458 11 C 2.517653 3.409218 1.540029 2.176575 2.179090 12 H 3.442328 4.303224 2.168168 2.592664 2.392018 13 H 2.941832 3.627548 2.163792 2.379550 3.057114 14 C 2.898284 3.939460 2.594373 3.516084 3.022365 15 H 3.415772 4.342042 3.324123 4.098875 3.969038 16 H 3.860651 4.928816 3.341047 4.245733 3.496127 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213172 0.000000 9 H 2.133452 2.813087 1.110880 0.000000 10 H 2.160533 2.405281 1.105961 1.770574 0.000000 11 C 2.898191 3.939341 2.594406 3.022669 3.516033 12 H 3.860777 4.928919 3.341374 3.496886 4.245986 13 H 3.415262 4.341428 3.323848 3.969095 4.098439 14 C 2.517731 3.409321 1.540034 2.179083 2.176569 15 H 2.942218 3.627969 2.163803 3.057029 2.379376 16 H 3.442300 4.303284 2.168156 2.391803 2.592863 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540759 2.177662 2.166597 0.000000 15 H 2.166587 2.874306 2.250388 1.107616 0.000000 16 H 2.177660 2.284285 2.874602 1.105747 1.766905 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 0.669374 1.301085 -0.169826 2 1 0 1.265139 2.142256 -0.506309 3 6 0 1.414635 0.093882 0.318303 4 1 0 2.474560 0.126799 0.004261 5 1 0 1.423624 0.106782 1.429069 6 6 0 -0.668281 1.301619 -0.169906 7 1 0 -1.263328 2.143269 -0.506465 8 6 0 -1.414592 0.095053 0.318192 9 1 0 -1.423797 0.108116 1.428957 10 1 0 -2.474430 0.128798 0.003939 11 6 0 0.769895 -1.214553 -0.175657 12 1 0 1.141459 -2.053480 0.441446 13 1 0 1.124493 -1.414439 -1.205765 14 6 0 -0.770864 -1.214015 -0.175426 15 1 0 -1.125896 -1.414095 -1.205346 16 1 0 -1.142826 -2.052430 0.442135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008561 2.5802374 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 146.4656832722 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000000 0.000005 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) = -0.178023381403E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9999 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 -0.000049915 0.000060969 0.000012936 2 1 0.000024613 -0.000017152 -0.000001859 3 6 -0.000016804 0.000094946 -0.000000543 4 1 -0.000002728 -0.000051196 -0.000024074 5 1 0.000019051 0.000004850 0.000014366 6 6 -0.000050777 -0.000060314 0.000013260 7 1 0.000024862 0.000016879 -0.000001868 8 6 -0.000017844 -0.000094891 -0.000000777 9 1 0.000019022 -0.000005026 0.000014422 10 1 -0.000002123 0.000051207 -0.000024210 11 6 0.000037836 0.000024701 0.000007909 12 1 -0.000009025 0.000004347 0.000006874 13 1 -0.000002336 -0.000003540 -0.000015789 14 6 0.000037590 -0.000025070 0.000008054 15 1 -0.000002458 0.000003561 -0.000015703 16 1 -0.000008966 -0.000004271 0.000007003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094946 RMS 0.000030905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067574 RMS 0.000016140 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.52D-07 DEPred=-4.26D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03036 0.03608 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27426 0.28299 0.30493 Eigenvalues --- 0.31273 0.32468 0.32761 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34536 0.35495 Eigenvalues --- 0.35961 0.58157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.31312659D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14567 -0.08973 -0.14306 0.08712 Iteration 1 RMS(Cart)= 0.00016653 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R2 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R3 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R4 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R5 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R6 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R7 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91010 R12 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R16 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 A1 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A2 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A3 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A6 1.95121 0.00001 0.00004 0.00004 0.00008 1.95129 A7 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A8 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A9 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A10 2.15209 0.00000 -0.00001 0.00002 0.00002 2.15211 A11 2.09103 0.00000 0.00000 0.00000 0.00000 2.09104 A12 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A13 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A14 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A15 1.95130 0.00001 0.00004 0.00004 0.00008 1.95138 A16 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.91129 0.00001 0.00011 0.00007 0.00018 1.91147 A18 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A19 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A20 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A21 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.89689 0.00001 0.00001 0.00000 0.00000 1.89690 A25 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00243 A26 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A28 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A29 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -0.27707 0.00000 -0.00063 0.00014 -0.00049 -0.27756 D2 1.75181 -0.00001 -0.00063 0.00011 -0.00052 1.75129 D3 -2.41991 0.00000 -0.00049 0.00013 -0.00035 -2.42026 D4 2.86812 0.00000 -0.00022 -0.00004 -0.00026 2.86786 D5 -1.38618 0.00000 -0.00021 -0.00008 -0.00029 -1.38648 D6 0.72528 0.00001 -0.00007 -0.00005 -0.00012 0.72516 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13770 0.00001 0.00044 -0.00020 0.00025 -3.13745 D9 3.13775 -0.00001 -0.00044 0.00020 -0.00024 3.13751 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D11 -2.83927 0.00000 0.00009 0.00005 0.00015 -2.83912 D12 1.43834 0.00000 0.00007 0.00003 0.00010 1.43845 D13 -0.68657 -0.00001 0.00007 0.00004 0.00010 -0.68647 D14 1.28640 0.00001 0.00021 0.00003 0.00024 1.28664 D15 -0.71917 0.00000 0.00019 0.00001 0.00020 -0.71897 D16 -2.84409 0.00000 0.00018 0.00002 0.00020 -2.84389 D17 -0.73641 0.00000 0.00016 -0.00004 0.00011 -0.73630 D18 -2.74199 -0.00001 0.00013 -0.00006 0.00007 -2.74192 D19 1.41628 -0.00001 0.00013 -0.00006 0.00007 1.41635 D20 1.38630 0.00000 0.00022 0.00008 0.00030 1.38660 D21 -2.86805 0.00000 0.00022 0.00004 0.00026 -2.86779 D22 -0.72517 -0.00001 0.00008 0.00005 0.00013 -0.72504 D23 -1.75165 0.00001 0.00063 -0.00010 0.00053 -1.75112 D24 0.27719 0.00000 0.00063 -0.00014 0.00049 0.27768 D25 2.42007 0.00000 0.00049 -0.00013 0.00036 2.42042 D26 0.68599 0.00001 -0.00007 -0.00006 -0.00013 0.68586 D27 -1.43894 0.00000 -0.00007 -0.00005 -0.00013 -1.43907 D28 2.83868 0.00000 -0.00010 -0.00007 -0.00017 2.83851 D29 -1.41687 0.00001 -0.00013 0.00004 -0.00009 -1.41696 D30 2.74139 0.00001 -0.00014 0.00004 -0.00009 2.74129 D31 0.73583 0.00000 -0.00016 0.00002 -0.00014 0.73569 D32 2.84353 0.00000 -0.00019 -0.00003 -0.00022 2.84331 D33 0.71860 0.00000 -0.00019 -0.00003 -0.00022 0.71838 D34 -1.28696 -0.00001 -0.00021 -0.00005 -0.00027 -1.28722 D35 0.00040 0.00000 0.00000 0.00001 0.00002 0.00042 D36 2.12376 0.00000 -0.00001 0.00001 0.00000 2.12377 D37 -2.14587 0.00000 0.00000 0.00000 0.00001 -2.14586 D38 2.14668 0.00000 0.00000 0.00002 0.00003 2.14671 D39 -2.01314 0.00000 -0.00001 0.00002 0.00001 -2.01313 D40 0.00041 0.00000 0.00000 0.00001 0.00002 0.00043 D41 -2.12293 0.00000 0.00001 0.00002 0.00003 -2.12291 D42 0.00043 0.00000 0.00000 0.00001 0.00002 0.00044 D43 2.01398 0.00000 0.00001 0.00001 0.00002 2.01400 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.665416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3377 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.106 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.1109 -DE/DX = 0.0 ! ! R6 R(3,11) 1.54 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.8872 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.3062 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.8062 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.083 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6622 -DE/DX = 0.0 ! ! A6 A(1,3,11) 111.7963 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0112 -DE/DX = 0.0 ! ! A8 A(4,3,11) 109.5992 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5099 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.8075 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8863 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6603 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0821 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8013 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5088 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5983 -DE/DX = 0.0 ! ! A19 A(3,11,12) 108.9606 -DE/DX = 0.0 ! ! A20 A(3,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(3,11,14) 114.7279 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6462 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6839 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7299 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.5182 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9592 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6832 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -15.8748 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 100.3714 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -138.6507 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 164.3314 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -79.4224 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 41.5556 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.7768 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.7801 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0031 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -162.678 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 82.4111 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -39.3377 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 73.7054 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -41.2056 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -162.9543 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -42.1934 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -157.1043 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 81.1469 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 79.429 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -164.3271 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -41.5494 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.362 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8819 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6596 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.3041 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -82.4455 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 162.6445 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -81.1806 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 157.0699 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 42.1598 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 162.9224 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 41.1729 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -73.7372 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0231 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 121.6828 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -122.9491 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 122.9958 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3446 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0236 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -121.6352 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0245 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257594 -0.676154 -0.249024 2 1 0 2.071463 -1.276356 -0.640302 3 6 0 0.081345 -1.415023 0.318015 4 1 0 0.087740 -2.475053 0.002671 5 1 0 0.167638 -1.424280 1.425497 6 6 0 1.265288 0.661480 -0.249376 7 1 0 2.086010 1.252069 -0.640972 8 6 0 0.097664 1.414157 0.317328 9 1 0 0.184217 1.423094 1.424794 10 1 0 0.116226 2.473854 0.001343 11 6 0 -1.253424 -0.763195 -0.088433 12 1 0 -2.051675 -1.130369 0.582873 13 1 0 -1.522903 -1.116534 -1.103001 14 6 0 -1.244617 0.777539 -0.088511 15 1 0 -1.510475 1.133820 -1.103004 16 1 0 -2.038344 1.153877 0.583087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084308 0.000000 3 C 1.500341 2.213181 0.000000 4 H 2.160543 2.405295 1.105960 0.000000 5 H 2.133476 2.813176 1.110877 1.770577 0.000000 6 C 1.337656 2.134936 2.456729 3.359760 2.891440 7 H 2.134933 2.528467 3.471558 4.277709 3.887581 8 C 2.456744 3.471570 2.829227 3.901930 3.047894 9 H 2.891479 3.887590 3.048024 4.150578 2.847422 10 H 3.359755 4.277702 3.901905 4.948990 4.150458 11 C 2.517653 3.409218 1.540029 2.176575 2.179090 12 H 3.442328 4.303224 2.168168 2.592664 2.392018 13 H 2.941832 3.627548 2.163792 2.379550 3.057114 14 C 2.898284 3.939460 2.594373 3.516084 3.022365 15 H 3.415772 4.342042 3.324123 4.098875 3.969038 16 H 3.860651 4.928816 3.341047 4.245733 3.496127 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213172 0.000000 9 H 2.133452 2.813087 1.110880 0.000000 10 H 2.160533 2.405281 1.105961 1.770574 0.000000 11 C 2.898191 3.939341 2.594406 3.022669 3.516033 12 H 3.860777 4.928919 3.341374 3.496886 4.245986 13 H 3.415262 4.341428 3.323848 3.969095 4.098439 14 C 2.517731 3.409321 1.540034 2.179083 2.176569 15 H 2.942218 3.627969 2.163803 3.057029 2.379376 16 H 3.442300 4.303284 2.168156 2.391803 2.592863 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540759 2.177662 2.166597 0.000000 15 H 2.166587 2.874306 2.250388 1.107616 0.000000 16 H 2.177660 2.284285 2.874602 1.105747 1.766905 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 0.669374 1.301085 -0.169826 2 1 0 1.265139 2.142256 -0.506309 3 6 0 1.414635 0.093882 0.318303 4 1 0 2.474560 0.126799 0.004261 5 1 0 1.423624 0.106782 1.429069 6 6 0 -0.668281 1.301619 -0.169906 7 1 0 -1.263328 2.143269 -0.506465 8 6 0 -1.414592 0.095053 0.318192 9 1 0 -1.423797 0.108116 1.428957 10 1 0 -2.474430 0.128798 0.003939 11 6 0 0.769895 -1.214553 -0.175657 12 1 0 1.141459 -2.053480 0.441446 13 1 0 1.124493 -1.414439 -1.205765 14 6 0 -0.770864 -1.214015 -0.175426 15 1 0 -1.125896 -1.414095 -1.205346 16 1 0 -1.142826 -2.052430 0.442135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008561 2.5802374 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156155 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.871822 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.871828 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.156161 2 H 0.134428 3 C -0.254794 4 H 0.128690 5 H 0.140849 6 C -0.156155 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.122203 13 H 0.128178 14 C -0.243393 15 H 0.128172 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 3 C 0.014745 6 C -0.021728 8 C 0.014742 11 C 0.006990 14 C 0.006983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656832722D+02 E-N=-2.509985989837D+02 KE=-2.116451076686D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C6H10|APS315|28-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.2575941281,-0.6761538002,-0.249024166|H,2.07146311 53,-1.2763563361,-0.640302416|C,0.0813453774,-1.4150234043,0.318015345 1|H,0.0877402764,-2.4750533299,0.00267096|H,0.1676384213,-1.4242796543 ,1.4254972849|C,1.2652879155,0.6614795411,-0.2493757464|H,2.0860096219 ,1.2520688824,-0.6409718206|C,0.0976636981,1.4141566095,0.3173276214|H ,0.1842165595,1.4230939403,1.4247944645|H,0.116226201,2.4738540925,0.0 013431118|C,-1.2534236708,-0.7631954902,-0.0884329483|H,-2.0516745304, -1.1303692203,0.5828732872|H,-1.522902958,-1.1165335597,-1.1030014849| C,-1.2446172408,0.7775386366,-0.0885110917|H,-1.5104752728,1.133820236 6,-1.1030044652|H,-2.0383436416,1.1538768561,0.5830870641||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.135e-009|RMSF=3.091e-005| Dipole=-0.1779293,0.0010798,0.09791|PG=C01 [X(C6H10)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 12:39:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2575941281,-0.6761538002,-0.249024166 H,0,2.0714631153,-1.2763563361,-0.640302416 C,0,0.0813453774,-1.4150234043,0.3180153451 H,0,0.0877402764,-2.4750533299,0.00267096 H,0,0.1676384213,-1.4242796543,1.4254972849 C,0,1.2652879155,0.6614795411,-0.2493757464 H,0,2.0860096219,1.2520688824,-0.6409718206 C,0,0.0976636981,1.4141566095,0.3173276214 H,0,0.1842165595,1.4230939403,1.4247944645 H,0,0.116226201,2.4738540925,0.0013431118 C,0,-1.2534236708,-0.7631954902,-0.0884329483 H,0,-2.0516745304,-1.1303692203,0.5828732872 H,0,-1.522902958,-1.1165335597,-1.1030014849 C,0,-1.2446172408,0.7775386366,-0.0885110917 H,0,-1.5104752728,1.1338202366,-1.1030044652 H,0,-2.0383436416,1.1538768561,0.5830870641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5003 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3377 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.106 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1109 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.54 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.8872 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.3062 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.8062 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 111.083 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.6622 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 111.7963 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.0112 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 109.5992 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 109.5099 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 123.3058 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.8075 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8863 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6603 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0821 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.8013 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0107 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5088 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.5983 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 108.9606 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 108.5177 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 114.7279 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9344 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6462 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6839 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.7299 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.5182 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 108.9592 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6832 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.646 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9341 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -15.8748 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 100.3714 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -138.6507 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 164.3314 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -79.4224 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 41.5556 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.7768 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 179.7801 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0031 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) -162.678 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) 82.4111 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) -39.3377 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 73.7054 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) -41.2056 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -162.9543 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -42.1934 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -157.1043 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 81.1469 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 79.429 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -164.3271 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -41.5494 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -100.362 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 15.8819 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 138.6596 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 39.3041 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -82.4455 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 162.6445 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -81.1806 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 157.0699 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 42.1598 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 162.9224 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 41.1729 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -73.7372 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0231 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 121.6828 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -122.9491 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 122.9958 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3446 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0236 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -121.6352 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0245 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3927 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257594 -0.676154 -0.249024 2 1 0 2.071463 -1.276356 -0.640302 3 6 0 0.081345 -1.415023 0.318015 4 1 0 0.087740 -2.475053 0.002671 5 1 0 0.167638 -1.424280 1.425497 6 6 0 1.265288 0.661480 -0.249376 7 1 0 2.086010 1.252069 -0.640972 8 6 0 0.097664 1.414157 0.317328 9 1 0 0.184217 1.423094 1.424794 10 1 0 0.116226 2.473854 0.001343 11 6 0 -1.253424 -0.763195 -0.088433 12 1 0 -2.051675 -1.130369 0.582873 13 1 0 -1.522903 -1.116534 -1.103001 14 6 0 -1.244617 0.777539 -0.088511 15 1 0 -1.510475 1.133820 -1.103004 16 1 0 -2.038344 1.153877 0.583087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084308 0.000000 3 C 1.500341 2.213181 0.000000 4 H 2.160543 2.405295 1.105960 0.000000 5 H 2.133476 2.813176 1.110877 1.770577 0.000000 6 C 1.337656 2.134936 2.456729 3.359760 2.891440 7 H 2.134933 2.528467 3.471558 4.277709 3.887581 8 C 2.456744 3.471570 2.829227 3.901930 3.047894 9 H 2.891479 3.887590 3.048024 4.150578 2.847422 10 H 3.359755 4.277702 3.901905 4.948990 4.150458 11 C 2.517653 3.409218 1.540029 2.176575 2.179090 12 H 3.442328 4.303224 2.168168 2.592664 2.392018 13 H 2.941832 3.627548 2.163792 2.379550 3.057114 14 C 2.898284 3.939460 2.594373 3.516084 3.022365 15 H 3.415772 4.342042 3.324123 4.098875 3.969038 16 H 3.860651 4.928816 3.341047 4.245733 3.496127 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213172 0.000000 9 H 2.133452 2.813087 1.110880 0.000000 10 H 2.160533 2.405281 1.105961 1.770574 0.000000 11 C 2.898191 3.939341 2.594406 3.022669 3.516033 12 H 3.860777 4.928919 3.341374 3.496886 4.245986 13 H 3.415262 4.341428 3.323848 3.969095 4.098439 14 C 2.517731 3.409321 1.540034 2.179083 2.176569 15 H 2.942218 3.627969 2.163803 3.057029 2.379376 16 H 3.442300 4.303284 2.168156 2.391803 2.592863 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540759 2.177662 2.166597 0.000000 15 H 2.166587 2.874306 2.250388 1.107616 0.000000 16 H 2.177660 2.284285 2.874602 1.105747 1.766905 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 0.669374 1.301085 -0.169826 2 1 0 1.265139 2.142256 -0.506309 3 6 0 1.414635 0.093882 0.318303 4 1 0 2.474560 0.126799 0.004261 5 1 0 1.423624 0.106782 1.429069 6 6 0 -0.668281 1.301619 -0.169906 7 1 0 -1.263328 2.143269 -0.506465 8 6 0 -1.414592 0.095053 0.318192 9 1 0 -1.423797 0.108116 1.428957 10 1 0 -2.474430 0.128798 0.003939 11 6 0 0.769895 -1.214553 -0.175657 12 1 0 1.141459 -2.053480 0.441446 13 1 0 1.124493 -1.414439 -1.205765 14 6 0 -0.770864 -1.214015 -0.175426 15 1 0 -1.125896 -1.414095 -1.205346 16 1 0 -1.142826 -2.052430 0.442135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008561 2.5802374 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 146.4656832722 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 1\Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -0.178023381451E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156155 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.871822 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.871828 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.156161 2 H 0.134428 3 C -0.254794 4 H 0.128690 5 H 0.140849 6 C -0.156155 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.122203 13 H 0.128178 14 C -0.243393 15 H 0.128172 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 3 C 0.014745 6 C -0.021728 8 C 0.014742 11 C 0.006990 14 C 0.006983 APT charges: 1 1 C -0.143345 2 H 0.146465 3 C -0.271747 4 H 0.129018 5 H 0.129669 6 C -0.143328 7 H 0.146463 8 C -0.271756 9 H 0.129667 10 H 0.129019 11 C -0.218682 12 H 0.111873 13 H 0.116736 14 C -0.218683 15 H 0.116735 16 H 0.111869 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003120 3 C -0.013060 6 C 0.003135 8 C -0.013070 11 C 0.009927 14 C 0.009921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656832722D+02 E-N=-2.509985989824D+02 KE=-2.116451076708D+01 Exact polarizability: 57.668 -0.008 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.006 25.545 0.000 -2.189 20.649 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -43.2585 -2.4485 -0.8576 -0.0043 0.2554 0.6445 Low frequencies --- 3.2132 170.1313 366.9301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6163892 2.1082861 5.5104601 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -43.2577 170.1313 366.9301 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 2 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 3 6 0.02 0.02 -0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 4 1 -0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 5 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 6 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 8 6 0.02 -0.02 0.06 0.08 0.00 0.13 0.04 -0.01 0.03 9 1 0.15 -0.11 0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.01 0.00 0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 12 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 13 1 0.16 -0.33 0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 15 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 16 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 4 5 6 A A A Frequencies -- 451.6906 507.7570 680.6429 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 2 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 3 6 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 4 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 5 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 6 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 7 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 8 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 9 1 -0.38 0.02 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 13 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 16 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 7 8 9 A A A Frequencies -- 746.6216 776.8244 910.6716 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3557 43.5992 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 2 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 4 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 5 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 7 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 8 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 9 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 10 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 12 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 13 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 15 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 16 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 10 11 12 A A A Frequencies -- 913.0247 939.2886 987.4067 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 2 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 3 6 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 4 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 5 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 6 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 7 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 8 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 9 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 10 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 12 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 13 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 14 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 15 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 16 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 13 14 15 A A A Frequencies -- 989.4739 1048.8271 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 2 1 0.30 -0.16 0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 3 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 0.01 0.03 0.14 4 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 5 1 0.10 -0.03 -0.01 0.08 0.09 0.02 0.27 -0.23 0.09 6 6 0.05 0.08 0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 7 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 8 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 9 1 0.10 0.03 0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 10 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 12 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 13 1 0.14 -0.08 0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 15 1 0.14 0.08 -0.04 -0.10 0.00 0.03 0.04 0.30 0.01 16 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 16 17 18 A A A Frequencies -- 1117.7043 1143.1413 1157.8394 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 2 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 3 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 4 1 0.00 -0.31 0.01 -0.01 0.50 -0.01 -0.01 0.18 -0.01 5 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 6 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 7 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 8 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 9 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 10 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 13 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 14 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 15 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 16 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.2747 1173.3470 1177.0889 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 2 1 -0.03 0.06 0.04 0.47 -0.32 0.06 0.29 -0.21 0.05 3 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 4 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 5 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 6 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 7 1 0.03 0.06 0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 8 6 -0.02 0.02 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 9 1 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 13 1 -0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 14 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 15 1 0.26 -0.24 -0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 16 1 -0.42 0.29 0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 22 23 24 A A A Frequencies -- 1240.6960 1258.4832 1272.6710 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 2 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 3 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 4 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 5 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 6 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 7 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 9 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 10 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 13 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 16 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 25 26 27 A A A Frequencies -- 1277.9467 1281.1608 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4140 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 -0.01 -0.01 4 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 5 1 0.28 -0.03 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.03 0.01 0.02 -0.04 -0.01 0.03 0.00 -0.01 -0.01 9 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 10 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 11 6 0.03 -0.05 -0.01 0.04 0.02 0.01 -0.02 0.05 0.02 12 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 13 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 0.29 -0.36 0.19 14 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 15 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 -0.29 -0.36 0.19 16 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 28 29 30 A A A Frequencies -- 1300.5486 1322.9229 1339.9970 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3785 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 2 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 3 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 4 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 5 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 6 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 7 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 13 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.4531 1786.2616 2655.9741 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 2 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 3 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 4 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 5 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 6 6 0.06 0.10 -0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 7 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 8 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 9 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 10 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 13 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 14 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.32 0.18 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 16 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.33 0.22 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5777 7.1259 94.2636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.03 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 3 6 0.03 0.00 -0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 4 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 5 1 0.03 0.00 0.49 0.03 0.00 0.46 0.02 0.00 0.23 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 8 6 -0.03 0.00 -0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 9 1 -0.03 0.00 0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 10 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 13 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 16 1 0.07 0.16 -0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 37 38 39 A A A Frequencies -- 2739.9557 2741.0027 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6632 43.8171 35.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 3 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 4 1 -0.11 -0.01 0.03 0.50 0.01 -0.16 -0.12 0.00 0.04 5 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.16 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 8 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 9 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 10 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 0.12 0.00 0.04 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 13 1 -0.15 0.08 0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 14 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 15 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 16 1 -0.16 -0.38 0.29 -0.02 -0.05 0.04 -0.15 -0.35 0.27 40 41 42 A A A Frequencies -- 2742.4808 2755.2091 2768.3256 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2213 73.0366 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 2 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 3 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 4 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 5 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 7 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 8 6 0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 13 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58131 392.26204 699.44772 X 0.00530 0.99999 0.00000 Y 0.99998 -0.00530 -0.00316 Z 0.00316 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91719 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.43 1420.66 1423.63 1509.03 1546.96 1608.13 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631263D-49 -49.199789 -113.286702 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184073D-61 -61.735010 -142.150114 Vib (Bot) 1 0.118448D+01 0.073528 0.169305 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049914 0.000060970 0.000012937 2 1 0.000024613 -0.000017152 -0.000001859 3 6 -0.000016805 0.000094946 -0.000000543 4 1 -0.000002728 -0.000051196 -0.000024074 5 1 0.000019051 0.000004850 0.000014366 6 6 -0.000050777 -0.000060314 0.000013259 7 1 0.000024862 0.000016879 -0.000001868 8 6 -0.000017844 -0.000094891 -0.000000777 9 1 0.000019022 -0.000005027 0.000014422 10 1 -0.000002123 0.000051207 -0.000024210 11 6 0.000037836 0.000024701 0.000007909 12 1 -0.000009025 0.000004347 0.000006874 13 1 -0.000002336 -0.000003540 -0.000015789 14 6 0.000037590 -0.000025070 0.000008054 15 1 -0.000002458 0.000003561 -0.000015703 16 1 -0.000008966 -0.000004271 0.000007003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094946 RMS 0.000030905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067574 RMS 0.000016140 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D42 D39 D43 D36 D41 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D40 D37 D38 D35 D30 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16988 Angle between quadratic step and forces= 72.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019933 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R2 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R3 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R4 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R5 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R6 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R7 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R13 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R16 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 A1 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A2 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A3 2.09101 0.00000 0.00000 -0.00005 -0.00005 2.09096 A4 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A5 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A6 1.95121 0.00001 0.00000 0.00001 0.00001 1.95122 A7 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A8 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A9 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A10 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A12 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A13 1.89648 -0.00001 0.00000 -0.00018 -0.00018 1.89630 A14 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A15 1.95130 0.00001 0.00000 0.00010 0.00010 1.95140 A16 1.85023 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91129 0.00001 0.00000 0.00018 0.00018 1.91147 A18 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A19 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A20 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A21 2.00238 -0.00001 0.00000 -0.00005 -0.00005 2.00233 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A23 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A24 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A25 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A26 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A27 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A28 1.89688 0.00000 0.00000 0.00001 0.00001 1.89688 A29 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -0.27707 0.00000 0.00000 -0.00029 -0.00029 -0.27735 D2 1.75181 -0.00001 0.00000 -0.00033 -0.00033 1.75148 D3 -2.41991 0.00000 0.00000 -0.00016 -0.00016 -2.42007 D4 2.86812 0.00000 0.00000 -0.00004 -0.00004 2.86809 D5 -1.38618 0.00000 0.00000 -0.00008 -0.00008 -1.38626 D6 0.72528 0.00001 0.00000 0.00009 0.00009 0.72537 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.13770 0.00001 0.00000 0.00032 0.00032 -3.13738 D9 3.13775 -0.00001 0.00000 -0.00026 -0.00026 3.13749 D10 0.00005 0.00000 0.00000 0.00005 0.00005 0.00011 D11 -2.83927 0.00000 0.00000 -0.00029 -0.00029 -2.83956 D12 1.43834 0.00000 0.00000 -0.00033 -0.00033 1.43801 D13 -0.68657 -0.00001 0.00000 -0.00033 -0.00033 -0.68690 D14 1.28640 0.00001 0.00000 -0.00020 -0.00020 1.28621 D15 -0.71917 0.00000 0.00000 -0.00024 -0.00024 -0.71941 D16 -2.84409 0.00000 0.00000 -0.00023 -0.00023 -2.84432 D17 -0.73641 0.00000 0.00000 -0.00032 -0.00032 -0.73674 D18 -2.74199 -0.00001 0.00000 -0.00037 -0.00037 -2.74236 D19 1.41628 -0.00001 0.00000 -0.00036 -0.00036 1.41592 D20 1.38630 0.00000 0.00000 0.00020 0.00020 1.38649 D21 -2.86805 0.00000 0.00000 0.00011 0.00011 -2.86793 D22 -0.72517 -0.00001 0.00000 0.00002 0.00002 -0.72515 D23 -1.75165 0.00001 0.00000 0.00049 0.00049 -1.75116 D24 0.27719 0.00000 0.00000 0.00041 0.00041 0.27760 D25 2.42007 0.00000 0.00000 0.00032 0.00032 2.42038 D26 0.68599 0.00001 0.00000 -0.00025 -0.00025 0.68573 D27 -1.43894 0.00000 0.00000 -0.00026 -0.00026 -1.43920 D28 2.83868 0.00000 0.00000 -0.00029 -0.00029 2.83839 D29 -1.41687 0.00001 0.00000 -0.00022 -0.00022 -1.41709 D30 2.74139 0.00001 0.00000 -0.00023 -0.00023 2.74116 D31 0.73583 0.00000 0.00000 -0.00025 -0.00025 0.73557 D32 2.84353 0.00000 0.00000 -0.00032 -0.00032 2.84322 D33 0.71860 0.00000 0.00000 -0.00032 -0.00032 0.71828 D34 -1.28696 -0.00001 0.00000 -0.00035 -0.00035 -1.28731 D35 0.00040 0.00000 0.00000 0.00040 0.00040 0.00080 D36 2.12376 0.00000 0.00000 0.00041 0.00041 2.12417 D37 -2.14587 0.00000 0.00000 0.00038 0.00038 -2.14549 D38 2.14668 0.00000 0.00000 0.00043 0.00043 2.14711 D39 -2.01314 0.00000 0.00000 0.00044 0.00044 -2.01270 D40 0.00041 0.00000 0.00000 0.00041 0.00041 0.00082 D41 -2.12293 0.00000 0.00000 0.00041 0.00041 -2.12252 D42 0.00043 0.00000 0.00000 0.00042 0.00042 0.00085 D43 2.01398 0.00000 0.00000 0.00039 0.00039 2.01437 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-4.868596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3377 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.106 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.1109 -DE/DX = 0.0 ! ! R6 R(3,11) 1.54 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.8872 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.3062 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.8062 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.083 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6622 -DE/DX = 0.0 ! ! A6 A(1,3,11) 111.7963 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0112 -DE/DX = 0.0 ! ! A8 A(4,3,11) 109.5992 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5099 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.8075 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8863 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6603 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0821 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8013 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5088 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5983 -DE/DX = 0.0 ! ! A19 A(3,11,12) 108.9606 -DE/DX = 0.0 ! ! A20 A(3,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(3,11,14) 114.7279 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6462 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6839 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7299 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.5182 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9592 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6832 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -15.8748 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 100.3714 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -138.6507 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 164.3314 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -79.4224 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 41.5556 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.7768 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.7801 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0031 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) -162.678 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) 82.4111 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) -39.3377 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 73.7054 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) -41.2056 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -162.9543 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -42.1934 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -157.1043 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 81.1469 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 79.429 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -164.3271 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -41.5494 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.362 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8819 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6596 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.3041 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -82.4455 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 162.6445 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -81.1806 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 157.0699 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 42.1598 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 162.9224 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 41.1729 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -73.7372 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0231 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 121.6828 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -122.9491 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 122.9958 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3446 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0236 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -121.6352 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0245 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|APS315|28-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2575941281,-0.6761538002,-0.249024166|H,2.071 4631153,-1.2763563361,-0.640302416|C,0.0813453774,-1.4150234043,0.3180 153451|H,0.0877402764,-2.4750533299,0.00267096|H,0.1676384213,-1.42427 96543,1.4254972849|C,1.2652879155,0.6614795411,-0.2493757464|H,2.08600 96219,1.2520688824,-0.6409718206|C,0.0976636981,1.4141566095,0.3173276 214|H,0.1842165595,1.4230939403,1.4247944645|H,0.116226201,2.473854092 5,0.0013431118|C,-1.2534236708,-0.7631954902,-0.0884329483|H,-2.051674 5304,-1.1303692203,0.5828732872|H,-1.522902958,-1.1165335597,-1.103001 4849|C,-1.2446172408,0.7775386366,-0.0885110917|H,-1.5104752728,1.1338 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Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 12:39:54 2018.