Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38213/Gau-3425.inp -scrdir=/home/scan-user-1/run/38213/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 3426. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5149438.cx1/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 6 B8 1 A7 3 D6 0 C 6 B9 1 A8 3 D7 0 H 10 B10 6 A9 1 D8 0 C 10 B11 6 A10 1 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07585 B2 1.3893 B3 1.07601 B4 1.07422 B5 1.38939 B6 1.07421 B7 1.07601 B8 2.4563 B9 2.01982 B10 1.07423 B11 1.38936 B12 1.07585 B13 1.38926 B14 1.076 B15 1.07422 A1 118.19169 A2 119.01124 A3 118.87129 A4 120.50186 A5 118.88032 A6 118.99064 A7 127.34312 A8 101.85559 A9 96.45742 A10 101.85746 A11 118.18653 A12 120.5041 A13 119.00062 A14 118.87103 D1 -18.08679 D2 -164.50202 D3 35.8255 D4 -35.85631 D5 177.77642 D6 67.27377 D7 68.43619 D8 66.40655 D9 -54.95909 D10 -91.21369 D11 68.46166 D12 -177.77951 D13 35.83022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4568 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4565 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3917 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4563 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.0198 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.392 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.3919 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.457 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1917 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1851 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5019 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0112 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8713 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8623 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 127.3414 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 90.51 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.817 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 87.0683 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 85.5376 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 82.2545 calculate D2E/DX2 analytically ! ! A13 A(5,3,16) 122.6624 calculate D2E/DX2 analytically ! ! A14 A(15,3,16) 43.592 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8803 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.9906 calculate D2E/DX2 analytically ! ! A17 A(1,6,9) 127.3431 calculate D2E/DX2 analytically ! ! A18 A(1,6,10) 101.8556 calculate D2E/DX2 analytically ! ! A19 A(1,6,11) 90.5191 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8045 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 82.251 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 122.6754 calculate D2E/DX2 analytically ! ! A23 A(8,6,9) 87.1095 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 85.5513 calculate D2E/DX2 analytically ! ! A25 A(9,6,11) 43.5962 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 101.8575 calculate D2E/DX2 analytically ! ! A27 A(7,10,8) 43.5895 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 85.5093 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 122.6846 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 90.5171 calculate D2E/DX2 analytically ! ! A31 A(8,10,9) 87.0722 calculate D2E/DX2 analytically ! ! A32 A(8,10,11) 82.2623 calculate D2E/DX2 analytically ! ! A33 A(8,10,12) 127.333 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 113.8057 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 119.0054 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 118.8848 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 118.1865 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 120.5041 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1887 calculate D2E/DX2 analytically ! ! A40 A(3,14,12) 101.8415 calculate D2E/DX2 analytically ! ! A41 A(4,14,5) 43.5994 calculate D2E/DX2 analytically ! ! A42 A(4,14,12) 127.3264 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 87.0844 calculate D2E/DX2 analytically ! ! A44 A(4,14,16) 82.279 calculate D2E/DX2 analytically ! ! A45 A(5,14,12) 90.4873 calculate D2E/DX2 analytically ! ! A46 A(5,14,15) 85.5498 calculate D2E/DX2 analytically ! ! A47 A(5,14,16) 122.6946 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0006 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.871 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8146 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0868 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.502 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2227 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 92.3723 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,16) 67.0926 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.7593 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 35.8255 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,14) -68.4498 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,15) -67.3002 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,16) -92.5799 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 164.4699 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 18.1026 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,9) -92.4 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,10) -91.2376 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,11) -67.0983 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -35.8563 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 177.7764 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,9) 67.2738 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,10) 68.4362 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,11) 92.5755 calculate D2E/DX2 analytically ! ! D21 D(1,3,14,12) 54.9812 calculate D2E/DX2 analytically ! ! D22 D(1,6,10,12) -54.9591 calculate D2E/DX2 analytically ! ! D23 D(6,10,12,13) -91.2137 calculate D2E/DX2 analytically ! ! D24 D(6,10,12,14) 68.4617 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) -67.0745 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) 92.6009 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,13) -92.375 calculate D2E/DX2 analytically ! ! D28 D(8,10,12,14) 67.3003 calculate D2E/DX2 analytically ! ! D29 D(9,10,12,13) 18.0767 calculate D2E/DX2 analytically ! ! D30 D(9,10,12,14) 177.7521 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,13) 164.4818 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) -35.8428 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,3) -68.4633 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,4) -67.3198 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,5) -92.5984 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -177.7795 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 35.8302 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,3) 91.2117 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,4) 92.3552 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,5) 67.0766 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.1046 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075851 3 6 0 1.224487 0.000000 -0.656336 4 1 0 2.107009 0.292139 -0.114480 5 1 0 1.253387 0.251359 -1.700331 6 6 0 -1.151877 -0.415863 -0.656240 7 1 0 -1.264914 -0.188918 -1.700102 8 1 0 -2.080968 -0.440372 -0.114038 9 1 0 -1.688255 -2.683859 -1.432059 10 6 0 -0.805839 -2.392055 -0.889868 11 1 0 -0.835153 -2.644071 0.153966 12 6 0 0.418783 -2.391825 -1.546095 13 1 0 0.418809 -2.391445 -2.621949 14 6 0 1.570513 -1.976300 -0.889666 15 1 0 2.499737 -1.951599 -1.431614 16 1 0 1.683115 -2.203369 0.154228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389297 2.121283 0.000000 4 H 2.130244 2.437564 1.076010 0.000000 5 H 2.127272 3.056361 1.074217 1.801459 0.000000 6 C 1.389394 2.121297 2.412478 3.378626 2.705662 7 H 2.127450 3.056405 2.705967 3.757057 2.556499 8 H 2.130108 2.437251 3.378469 4.251556 3.756693 9 H 3.479094 4.042637 4.035953 4.999661 4.164221 10 C 2.676410 3.199274 3.146218 4.036188 3.447448 11 H 2.777102 2.922065 3.448161 4.165298 4.022925 12 C 2.878648 3.573626 2.676127 3.478979 2.776107 13 H 3.573378 4.423589 3.198713 4.042159 2.920670 14 C 2.676524 3.199301 2.019886 2.456534 2.391696 15 H 3.479503 4.042871 2.456839 2.631243 2.545313 16 H 2.776958 2.921831 2.392110 2.545477 3.106404 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.076008 1.801325 0.000000 9 H 2.456299 2.544759 2.631470 0.000000 10 C 2.019817 2.391869 2.457017 1.076001 0.000000 11 H 2.391999 3.106450 2.545617 1.801344 1.074225 12 C 2.676423 2.776932 3.479613 2.130234 1.389364 13 H 3.199062 2.921618 4.042919 2.437430 2.121289 14 C 3.146564 3.448360 4.036581 3.378520 2.412447 15 H 4.036580 4.165540 5.000267 4.251527 3.378509 16 H 3.448075 4.023360 4.165146 3.756769 2.705667 11 12 13 14 15 11 H 0.000000 12 C 2.127484 0.000000 13 H 3.056459 1.075854 0.000000 14 C 2.705977 1.389259 2.121219 0.000000 15 H 3.757003 2.130088 2.437339 1.076000 0.000000 16 H 2.556539 2.127240 3.056306 1.074223 1.801432 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 1.412375 -0.003361 0.277543 2 1 0 1.804338 -0.004344 1.279450 3 6 0 0.973800 -1.208449 -0.256837 4 1 0 1.295329 -2.128911 0.198318 5 1 0 0.819210 -1.279827 -1.317473 6 6 0 0.979603 1.204022 -0.256637 7 1 0 0.825795 1.276663 -1.317295 8 1 0 1.306006 2.122631 0.198788 9 1 0 -1.295241 2.128766 -0.198849 10 6 0 -0.973880 1.208467 0.256732 11 1 0 -0.819883 1.280367 1.317427 12 6 0 -1.412225 0.003206 -0.277621 13 1 0 -1.803846 0.004097 -1.279667 14 6 0 -0.979671 -1.203973 0.256847 15 1 0 -1.305827 -2.122747 -0.198403 16 1 0 -0.825894 -1.276165 1.317552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903726 4.0352345 2.4720953 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7713071573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554471947 A.U. after 13 cycles Convg = 0.5174D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.87D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.20D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.10D-05. 12 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 192 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18064 -10.18063 -10.18063 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80949 -0.75408 -0.69872 -0.63356 Alpha occ. eigenvalues -- -0.55683 -0.54560 -0.47458 -0.45423 -0.43564 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36280 -0.35923 -0.35143 Alpha occ. eigenvalues -- -0.33793 -0.25154 -0.19856 Alpha virt. eigenvalues -- 0.00309 0.05055 0.11105 0.11486 0.13348 Alpha virt. eigenvalues -- 0.14420 0.15288 0.15852 0.19326 0.19531 Alpha virt. eigenvalues -- 0.20365 0.20555 0.22949 0.31505 0.32009 Alpha virt. eigenvalues -- 0.36208 0.36525 0.50415 0.50722 0.51347 Alpha virt. eigenvalues -- 0.52543 0.57459 0.57526 0.60771 0.63208 Alpha virt. eigenvalues -- 0.63411 0.65701 0.67288 0.73349 0.75335 Alpha virt. eigenvalues -- 0.80034 0.81744 0.82563 0.85333 0.87109 Alpha virt. eigenvalues -- 0.87618 0.88493 0.91307 0.95036 0.95382 Alpha virt. eigenvalues -- 0.96021 0.97167 0.99107 1.07660 1.17200 Alpha virt. eigenvalues -- 1.18936 1.22747 1.23600 1.38005 1.39782 Alpha virt. eigenvalues -- 1.41929 1.54304 1.56254 1.56316 1.73329 Alpha virt. eigenvalues -- 1.74439 1.74756 1.79728 1.81798 1.90167 Alpha virt. eigenvalues -- 1.99357 2.02579 2.04842 2.07427 2.08765 Alpha virt. eigenvalues -- 2.10249 2.24528 2.27056 2.27311 2.27783 Alpha virt. eigenvalues -- 2.30180 2.31000 2.33055 2.50888 2.54246 Alpha virt. eigenvalues -- 2.60308 2.60522 2.77893 2.81341 2.86787 Alpha virt. eigenvalues -- 2.89745 4.17398 4.27029 4.28239 4.41865 Alpha virt. eigenvalues -- 4.42278 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786612 0.379951 0.566728 -0.028267 -0.033454 0.566589 2 H 0.379951 0.617818 -0.054907 -0.007557 0.005998 -0.054909 3 C 0.566728 -0.054907 5.088296 0.362194 0.377056 -0.046247 4 H -0.028267 -0.007557 0.362194 0.574622 -0.042441 0.005824 5 H -0.033454 0.005998 0.377056 -0.042441 0.571823 -0.009270 6 C 0.566589 -0.054909 -0.046247 0.005824 -0.009270 5.088329 7 H -0.033438 0.005996 -0.009266 -0.000097 0.005317 0.377053 8 H -0.028271 -0.007560 0.005824 -0.000231 -0.000096 0.362189 9 H 0.001942 -0.000045 0.000596 -0.000002 -0.000045 -0.008724 10 C -0.038378 -0.001119 -0.023407 0.000596 -0.000205 0.137473 11 H -0.006985 0.001550 -0.000205 -0.000044 0.000080 -0.020647 12 C -0.052545 -0.000376 -0.038396 0.001942 -0.007000 -0.038371 13 H -0.000375 0.000027 -0.001126 -0.000045 0.001555 -0.001120 14 C -0.038358 -0.001123 0.137365 -0.008710 -0.020668 -0.023384 15 H 0.001941 -0.000045 -0.008707 -0.000776 -0.002030 0.000595 16 H -0.006988 0.001552 -0.020647 -0.002029 0.002263 -0.000204 7 8 9 10 11 12 1 C -0.033438 -0.028271 0.001942 -0.038378 -0.006985 -0.052545 2 H 0.005996 -0.007560 -0.000045 -0.001119 0.001550 -0.000376 3 C -0.009266 0.005824 0.000596 -0.023407 -0.000205 -0.038396 4 H -0.000097 -0.000231 -0.000002 0.000596 -0.000044 0.001942 5 H 0.005317 -0.000096 -0.000045 -0.000205 0.000080 -0.007000 6 C 0.377053 0.362189 -0.008724 0.137473 -0.020647 -0.038371 7 H 0.571809 -0.042452 -0.002033 -0.020664 0.002262 -0.006994 8 H -0.042452 0.574657 -0.000774 -0.008701 -0.002029 0.001943 9 H -0.002033 -0.000774 0.574648 0.362195 -0.042451 -0.028268 10 C -0.020664 -0.008701 0.362195 5.088284 0.377048 0.566636 11 H 0.002262 -0.002029 -0.042451 0.377048 0.571789 -0.033435 12 C -0.006994 0.001943 -0.028268 0.566636 -0.033435 4.786612 13 H 0.001551 -0.000045 -0.007558 -0.054905 0.005996 0.379954 14 C -0.000204 0.000595 0.005825 -0.046251 -0.009267 0.566706 15 H -0.000044 -0.000002 -0.000231 0.005825 -0.000096 -0.028272 16 H 0.000080 -0.000044 -0.000096 -0.009271 0.005317 -0.033452 13 14 15 16 1 C -0.000375 -0.038358 0.001941 -0.006988 2 H 0.000027 -0.001123 -0.000045 0.001552 3 C -0.001126 0.137365 -0.008707 -0.020647 4 H -0.000045 -0.008710 -0.000776 -0.002029 5 H 0.001555 -0.020668 -0.002030 0.002263 6 C -0.001120 -0.023384 0.000595 -0.000204 7 H 0.001551 -0.000204 -0.000044 0.000080 8 H -0.000045 0.000595 -0.000002 -0.000044 9 H -0.007558 0.005825 -0.000231 -0.000096 10 C -0.054905 -0.046251 0.005825 -0.009271 11 H 0.005996 -0.009267 -0.000096 0.005317 12 C 0.379954 0.566706 -0.028272 -0.033452 13 H 0.617820 -0.054917 -0.007560 0.005999 14 C -0.054917 5.088300 0.362197 0.377047 15 H -0.007560 0.362197 0.574630 -0.042441 16 H 0.005999 0.377047 -0.042441 0.571796 Mulliken atomic charges: 1 1 C -0.036705 2 H 0.114749 3 C -0.335151 4 H 0.145020 5 H 0.151116 6 C -0.335178 7 H 0.151124 8 H 0.144998 9 H 0.145022 10 C -0.335155 11 H 0.151117 12 C -0.036687 13 H 0.114748 14 C -0.335153 15 H 0.145017 16 H 0.151118 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078044 3 C -0.039015 6 C -0.039056 10 C -0.039016 12 C 0.078061 14 C -0.039018 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409507 2 H 0.421649 3 C -0.870117 4 H 0.496857 5 H 0.367130 6 C -0.870310 7 H 0.367341 8 H 0.496916 9 H 0.496776 10 C -0.870252 11 H 0.367370 12 C -0.409491 13 H 0.421587 14 C -0.870116 15 H 0.496916 16 H 0.367250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012143 2 H 0.000000 3 C -0.006130 4 H 0.000000 5 H 0.000000 6 C -0.006052 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.006107 11 H 0.000000 12 C 0.012096 13 H 0.000000 14 C -0.005949 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -35.4631 ZZ= -36.1379 XY= 0.0178 XZ= 1.7053 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2681 YY= 2.4715 ZZ= 1.7967 XY= 0.0178 XZ= 1.7053 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0027 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0025 XZZ= -0.0018 YZZ= 0.0015 YYZ= -0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5934 YYYY= -312.4538 ZZZZ= -90.7504 XXXY= 0.1159 XXXZ= 10.3566 YYYX= 0.0356 YYYZ= -0.0275 ZZZX= 1.5150 ZZZY= -0.0044 XXYY= -110.9161 XXZZ= -72.9539 YYZZ= -69.1459 XXYZ= -0.0079 YYXZ= 3.5233 ZZXY= 0.0041 N-N= 2.317713071573D+02 E-N=-1.005937881859D+03 KE= 2.325128036411D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.002 0.003 120.936 11.627 -0.028 77.538 Calling FoFJK, ICntrl= 100147 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 -0.001734040 0.009767749 -0.000592221 2 1 0.000206218 -0.001155399 0.010094512 3 6 0.003305626 -0.006464499 0.001809532 4 1 0.007454136 0.003840681 0.003918726 5 1 0.000563063 0.002867718 -0.008878516 6 6 -0.000865000 -0.007205336 0.001842964 7 1 -0.001482304 0.002502167 -0.008890627 8 1 -0.008323379 0.001044689 0.003920644 9 1 -0.007456993 -0.003847688 -0.003931105 10 6 -0.003310850 0.006510602 -0.001821883 11 1 -0.000539040 -0.002854468 0.008878860 12 6 0.001650822 -0.009819106 0.000568466 13 1 -0.000204222 0.001159466 -0.010092996 14 6 0.000912146 0.007194921 -0.001791619 15 1 0.008326433 -0.001052497 -0.003917770 16 1 0.001497383 -0.002489001 0.008883033 ------------------------------------------------------------------- Cartesian Forces: Max 0.010094512 RMS 0.005247706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012669877 RMS 0.003462869 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01880 0.00442 0.00598 0.00601 0.00681 Eigenvalues --- 0.01414 0.01468 0.01659 0.01742 0.01867 Eigenvalues --- 0.02006 0.02195 0.02231 0.02263 0.02428 Eigenvalues --- 0.04114 0.05687 0.06677 0.07346 0.07743 Eigenvalues --- 0.08720 0.08821 0.09132 0.09298 0.11266 Eigenvalues --- 0.11503 0.11996 0.13910 0.28114 0.28270 Eigenvalues --- 0.30282 0.31161 0.31404 0.32048 0.32922 Eigenvalues --- 0.35684 0.37413 0.37707 0.38085 0.42263 Eigenvalues --- 0.49313 0.52003 Eigenvectors required to have negative eigenvalues: R14 R6 R17 R7 R9 1 0.35930 -0.35926 0.22691 -0.22681 -0.22672 R13 R8 R15 R16 R10 1 0.22668 -0.13755 0.13754 0.13750 -0.13743 RFO step: Lambda0=1.239674433D-09 Lambda=-4.42014716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402831 RMS(Int)= 0.00039099 Iteration 2 RMS(Cart)= 0.00022312 RMS(Int)= 0.00021652 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01010 0.00000 0.02602 0.02602 2.05908 R2 2.62539 0.01262 0.00000 0.02797 0.02797 2.65337 R3 2.62557 0.01260 0.00000 0.02783 0.02783 2.65340 R4 2.03336 0.00665 0.00000 0.02387 0.02394 2.05730 R5 2.02998 0.00794 0.00000 0.02479 0.02480 2.05477 R6 3.81703 -0.00204 0.00000 -0.04072 -0.04089 3.77614 R7 4.64275 0.00272 0.00000 0.01605 0.01602 4.65877 R8 4.52043 0.00097 0.00000 -0.00395 -0.00388 4.51655 R9 4.64218 0.00274 0.00000 0.01652 0.01649 4.65867 R10 4.51965 0.00098 0.00000 -0.00344 -0.00338 4.51628 R11 2.02996 0.00795 0.00000 0.02481 0.02482 2.05478 R12 2.03336 0.00667 0.00000 0.02388 0.02395 2.05731 R13 4.64173 0.00274 0.00000 0.01689 0.01686 4.65859 R14 3.81690 -0.00205 0.00000 -0.04056 -0.04072 3.77618 R15 4.52022 0.00097 0.00000 -0.00386 -0.00379 4.51643 R16 4.51998 0.00097 0.00000 -0.00362 -0.00355 4.51642 R17 4.64309 0.00271 0.00000 0.01585 0.01582 4.65890 R18 2.03335 0.00666 0.00000 0.02388 0.02395 2.05730 R19 2.02999 0.00794 0.00000 0.02477 0.02478 2.05477 R20 2.62552 0.01259 0.00000 0.02786 0.02786 2.65337 R21 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R22 2.62532 0.01267 0.00000 0.02806 0.02806 2.65338 R23 2.03335 0.00667 0.00000 0.02389 0.02396 2.05730 R24 2.02999 0.00794 0.00000 0.02478 0.02479 2.05478 A1 2.06283 -0.00005 0.00000 -0.00569 -0.00598 2.05686 A2 2.06272 -0.00005 0.00000 -0.00556 -0.00584 2.05687 A3 2.10315 -0.00008 0.00000 -0.00412 -0.00468 2.09847 A4 2.07714 0.00101 0.00000 -0.00607 -0.00663 2.07050 A5 2.07470 -0.00018 0.00000 -0.00958 -0.01002 2.06467 A6 1.77783 0.00062 0.00000 0.01930 0.01933 1.79717 A7 2.22253 0.00189 0.00000 0.02111 0.02100 2.24353 A8 1.57970 -0.00022 0.00000 0.01888 0.01898 1.59868 A9 1.98648 -0.00098 0.00000 -0.01524 -0.01578 1.97070 A10 1.51963 -0.00122 0.00000 0.01851 0.01843 1.53806 A11 1.49291 -0.00021 0.00000 0.01860 0.01862 1.51153 A12 1.43561 -0.00102 0.00000 0.00952 0.00964 1.44525 A13 2.14086 0.00100 0.00000 0.01667 0.01659 2.15745 A14 0.76082 0.00229 0.00000 0.00442 0.00420 0.76503 A15 2.07485 -0.00020 0.00000 -0.00979 -0.01022 2.06463 A16 2.07678 0.00103 0.00000 -0.00577 -0.00633 2.07045 A17 2.22256 0.00191 0.00000 0.02113 0.02102 2.24358 A18 1.77772 0.00064 0.00000 0.01943 0.01947 1.79719 A19 1.57986 -0.00021 0.00000 0.01882 0.01892 1.59878 A20 1.98626 -0.00097 0.00000 -0.01506 -0.01560 1.97067 A21 1.43555 -0.00102 0.00000 0.00956 0.00968 1.44523 A22 2.14109 0.00099 0.00000 0.01650 0.01643 2.15752 A23 1.52035 -0.00124 0.00000 0.01796 0.01788 1.53823 A24 1.49315 -0.00021 0.00000 0.01839 0.01840 1.51155 A25 0.76090 0.00229 0.00000 0.00438 0.00416 0.76506 A26 1.77775 0.00064 0.00000 0.01937 0.01941 1.79716 A27 0.76078 0.00229 0.00000 0.00445 0.00424 0.76502 A28 1.49242 -0.00020 0.00000 0.01894 0.01896 1.51138 A29 2.14125 0.00100 0.00000 0.01635 0.01627 2.15752 A30 1.57982 -0.00022 0.00000 0.01881 0.01891 1.59873 A31 1.51970 -0.00122 0.00000 0.01847 0.01838 1.53808 A32 1.43575 -0.00102 0.00000 0.00940 0.00952 1.44526 A33 2.22238 0.00191 0.00000 0.02122 0.02112 2.24350 A34 1.98628 -0.00096 0.00000 -0.01503 -0.01557 1.97071 A35 2.07704 0.00101 0.00000 -0.00598 -0.00655 2.07049 A36 2.07493 -0.00020 0.00000 -0.00981 -0.01025 2.06468 A37 2.06274 -0.00004 0.00000 -0.00560 -0.00589 2.05685 A38 2.10319 -0.00009 0.00000 -0.00418 -0.00474 2.09846 A39 2.06278 -0.00004 0.00000 -0.00561 -0.00590 2.05688 A40 1.77747 0.00064 0.00000 0.01961 0.01965 1.79712 A41 0.76095 0.00228 0.00000 0.00433 0.00411 0.76506 A42 2.22226 0.00190 0.00000 0.02135 0.02124 2.24350 A43 1.51991 -0.00123 0.00000 0.01828 0.01820 1.53811 A44 1.43604 -0.00103 0.00000 0.00925 0.00937 1.44541 A45 1.57930 -0.00021 0.00000 0.01922 0.01932 1.59862 A46 1.49312 -0.00022 0.00000 0.01841 0.01843 1.51155 A47 2.14142 0.00099 0.00000 0.01630 0.01622 2.15765 A48 2.07695 0.00103 0.00000 -0.00592 -0.00648 2.07047 A49 2.07469 -0.00018 0.00000 -0.00963 -0.01007 2.06462 A50 1.98644 -0.00099 0.00000 -0.01522 -0.01576 1.97068 D1 -0.31567 -0.00068 0.00000 -0.05241 -0.05224 -0.36792 D2 -2.87110 -0.00009 0.00000 0.00917 0.00895 -2.86215 D3 1.59214 0.00064 0.00000 -0.01313 -0.01306 1.57908 D4 1.61220 0.00015 0.00000 -0.01172 -0.01166 1.60054 D5 1.17099 -0.00108 0.00000 -0.02040 -0.02042 1.15057 D6 -3.10248 -0.00012 0.00000 -0.00305 -0.00292 -3.10541 D7 0.62527 0.00047 0.00000 0.05852 0.05827 0.68355 D8 -1.19467 0.00121 0.00000 0.03622 0.03626 -1.15841 D9 -1.17461 0.00072 0.00000 0.03764 0.03766 -1.13695 D10 -1.61582 -0.00052 0.00000 0.02895 0.02891 -1.58692 D11 2.87054 0.00010 0.00000 -0.00877 -0.00855 2.86200 D12 0.31595 0.00068 0.00000 0.05218 0.05203 0.36798 D13 -1.61268 -0.00015 0.00000 0.01201 0.01195 -1.60073 D14 -1.59240 -0.00064 0.00000 0.01331 0.01324 -1.57916 D15 -1.17109 0.00108 0.00000 0.02048 0.02050 -1.15059 D16 -0.62581 -0.00047 0.00000 -0.05814 -0.05790 -0.68371 D17 3.10278 0.00011 0.00000 0.00280 0.00268 3.10546 D18 1.17415 -0.00072 0.00000 -0.03737 -0.03740 1.13675 D19 1.19444 -0.00121 0.00000 -0.03607 -0.03611 1.15833 D20 1.61575 0.00051 0.00000 -0.02890 -0.02885 1.58689 D21 0.95960 -0.00042 0.00000 -0.01123 -0.01147 0.94814 D22 -0.95922 0.00041 0.00000 0.01101 0.01126 -0.94796 D23 -1.59198 -0.00065 0.00000 0.01304 0.01296 -1.57902 D24 1.19488 -0.00122 0.00000 -0.03640 -0.03645 1.15844 D25 -1.17067 0.00108 0.00000 0.02020 0.02022 -1.15046 D26 1.61619 0.00051 0.00000 -0.02924 -0.02919 1.58700 D27 -1.61225 -0.00015 0.00000 0.01175 0.01169 -1.60056 D28 1.17461 -0.00072 0.00000 -0.03769 -0.03772 1.13689 D29 0.31550 0.00069 0.00000 0.05255 0.05239 0.36789 D30 3.10236 0.00012 0.00000 0.00311 0.00298 3.10534 D31 2.87075 0.00010 0.00000 -0.00884 -0.00862 2.86213 D32 -0.62558 -0.00047 0.00000 -0.05828 -0.05803 -0.68360 D33 -1.19491 0.00121 0.00000 0.03636 0.03640 -1.15851 D34 -1.17495 0.00072 0.00000 0.03786 0.03789 -1.13706 D35 -1.61615 -0.00051 0.00000 0.02914 0.02909 -1.58705 D36 -3.10284 -0.00011 0.00000 -0.00283 -0.00270 -3.10554 D37 0.62536 0.00047 0.00000 0.05848 0.05823 0.68359 D38 1.59194 0.00064 0.00000 -0.01308 -0.01301 1.57893 D39 1.61190 0.00015 0.00000 -0.01158 -0.01152 1.60038 D40 1.17071 -0.00109 0.00000 -0.02030 -0.02032 1.15039 D41 -0.31598 -0.00068 0.00000 -0.05227 -0.05211 -0.36810 D42 -2.87098 -0.00010 0.00000 0.00904 0.00882 -2.86215 Item Value Threshold Converged? Maximum Force 0.012670 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.041306 0.001800 NO RMS Displacement 0.013926 0.001200 NO Predicted change in Energy=-2.357223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002766 0.015939 0.003880 2 1 0 -0.001361 0.008061 1.093469 3 6 0 1.237508 -0.009037 -0.653839 4 1 0 2.123942 0.309595 -0.108014 5 1 0 1.268310 0.261956 -1.706416 6 6 0 -1.160897 -0.428731 -0.653810 7 1 0 -1.281959 -0.184155 -1.706349 8 1 0 -2.102826 -0.429972 -0.107923 9 1 0 -1.705305 -2.701521 -1.438255 10 6 0 -0.818895 -2.383013 -0.892320 11 1 0 -0.849761 -2.654180 0.160210 12 6 0 0.421410 -2.407914 -1.549991 13 1 0 0.420046 -2.399874 -2.639578 14 6 0 1.579490 -1.963323 -0.892185 15 1 0 2.521473 -1.962075 -1.437973 16 1 0 1.700424 -2.207935 0.160363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089618 0.000000 3 C 1.404101 2.142002 0.000000 4 H 2.149800 2.459958 1.088676 0.000000 5 H 2.145058 3.084783 1.087338 1.813633 0.000000 6 C 1.404120 2.142030 2.434849 3.410745 2.736070 7 H 2.145054 3.084778 2.736084 3.794551 2.588993 8 H 2.149788 2.459954 3.410725 4.290982 3.794537 9 H 3.516103 4.081039 4.065086 5.049701 4.206719 10 C 2.687790 3.213869 3.149830 4.065165 3.466272 11 H 2.805597 2.945892 3.466432 4.206995 4.058863 12 C 2.910242 3.606044 2.687697 3.516073 2.805337 13 H 3.605939 4.462216 3.213644 4.080846 2.945451 14 C 2.687740 3.213761 1.998248 2.465260 2.389910 15 H 3.516143 4.080971 2.465317 2.662199 2.566864 16 H 2.805523 2.945742 2.390056 2.566973 3.126011 6 7 8 9 10 6 C 0.000000 7 H 1.087342 0.000000 8 H 1.088680 1.813619 0.000000 9 H 2.465220 2.566754 2.662281 0.000000 10 C 1.998267 2.389989 2.465386 1.088675 0.000000 11 H 2.389991 3.125998 2.566938 1.813640 1.087338 12 C 2.687751 2.805534 3.516189 2.149792 1.404104 13 H 3.213731 2.945700 4.081014 2.459935 2.142001 14 C 3.149844 3.466437 4.065179 3.410719 2.434829 15 H 4.065207 4.207032 5.049804 4.290971 3.410717 16 H 3.466353 4.058929 4.206881 3.794495 2.736013 11 12 13 14 15 11 H 0.000000 12 C 2.145066 0.000000 13 H 3.084785 1.089618 0.000000 14 C 2.736069 1.404108 2.142025 0.000000 15 H 3.794525 2.149787 2.459984 1.088678 0.000000 16 H 2.588934 2.145036 3.084782 1.087344 1.813628 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 -1.430314 -0.000397 -0.267611 2 1 0 -1.825275 -0.000557 -1.283127 3 6 0 -0.965548 -1.217664 0.255604 4 1 0 -1.316560 -2.145858 -0.192125 5 1 0 -0.819929 -1.294648 1.330394 6 6 0 -0.966213 1.217185 0.255512 7 1 0 -0.820794 1.294345 1.330320 8 1 0 -1.317812 2.145124 -0.192298 9 1 0 1.316539 2.145816 0.192327 10 6 0 0.965597 1.217667 -0.255548 11 1 0 0.820144 1.294744 -1.330353 12 6 0 1.430281 0.000357 0.267647 13 1 0 1.825101 0.000448 1.283218 14 6 0 0.966202 -1.217161 -0.255609 15 1 0 1.317765 -2.145154 0.192109 16 1 0 0.820792 -1.294190 -1.330430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166871 4.0186509 2.4441260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1981785174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556887067 A.U. after 13 cycles Convg = 0.9118D-08 -V/T = 2.0101 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 -0.000387081 0.002157081 -0.000354830 2 1 0.000075404 -0.000435812 0.000508586 3 6 0.000524798 -0.001583616 0.000262363 4 1 0.000363266 0.000343110 0.000232525 5 1 0.000012602 0.000330697 -0.000409451 6 6 0.000056567 -0.001648329 0.000268183 7 1 -0.000122326 0.000299675 -0.000410180 8 1 -0.000456778 0.000191012 0.000231261 9 1 -0.000363948 -0.000345705 -0.000230988 10 6 -0.000523473 0.001586315 -0.000267016 11 1 -0.000012281 -0.000327146 0.000410442 12 6 0.000375332 -0.002163551 0.000356282 13 1 -0.000074103 0.000434085 -0.000508436 14 6 -0.000049205 0.001652361 -0.000266423 15 1 0.000457842 -0.000192130 -0.000231711 16 1 0.000123385 -0.000298045 0.000409392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163551 RMS 0.000712963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000818151 RMS 0.000226392 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01468 0.01659 0.01741 0.01965 Eigenvalues --- 0.02004 0.02194 0.02231 0.02262 0.02436 Eigenvalues --- 0.04113 0.05689 0.06672 0.07340 0.07736 Eigenvalues --- 0.08713 0.08818 0.09129 0.09294 0.11260 Eigenvalues --- 0.11482 0.11975 0.13901 0.28112 0.28268 Eigenvalues --- 0.30280 0.30956 0.31400 0.32043 0.32918 Eigenvalues --- 0.35663 0.37406 0.37707 0.38026 0.42258 Eigenvalues --- 0.49312 0.51666 Eigenvectors required to have negative eigenvalues: R14 R6 R17 R7 R9 1 0.36175 -0.36173 0.22712 -0.22703 -0.22694 R13 R8 R15 R16 R10 1 0.22689 -0.13781 0.13780 0.13777 -0.13772 RFO step: Lambda0=4.839441868D-11 Lambda=-1.61573836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513860 RMS(Int)= 0.00008196 Iteration 2 RMS(Cart)= 0.00005251 RMS(Int)= 0.00005438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65337 0.00082 0.00000 0.00527 0.00527 2.65863 R3 2.65340 0.00081 0.00000 0.00523 0.00523 2.65863 R4 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R5 2.05477 0.00042 0.00000 0.00225 0.00224 2.05702 R6 3.77614 -0.00030 0.00000 -0.04684 -0.04686 3.72929 R7 4.65877 0.00011 0.00000 -0.02967 -0.02966 4.62911 R8 4.51655 0.00002 0.00000 -0.02447 -0.02446 4.49209 R9 4.65867 0.00012 0.00000 -0.02952 -0.02952 4.62915 R10 4.51628 0.00002 0.00000 -0.02417 -0.02417 4.49211 R11 2.05478 0.00042 0.00000 0.00225 0.00224 2.05702 R12 2.05731 0.00040 0.00000 0.00221 0.00220 2.05951 R13 4.65859 0.00012 0.00000 -0.02945 -0.02945 4.62914 R14 3.77618 -0.00030 0.00000 -0.04688 -0.04689 3.72929 R15 4.51643 0.00002 0.00000 -0.02433 -0.02432 4.49211 R16 4.51642 0.00002 0.00000 -0.02436 -0.02435 4.49207 R17 4.65890 0.00011 0.00000 -0.02979 -0.02978 4.62912 R18 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R19 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R20 2.65337 0.00081 0.00000 0.00526 0.00526 2.65863 R21 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R22 2.65338 0.00081 0.00000 0.00526 0.00526 2.65863 R23 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R24 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 A1 2.05686 -0.00005 0.00000 -0.00300 -0.00310 2.05376 A2 2.05687 -0.00005 0.00000 -0.00302 -0.00312 2.05375 A3 2.09847 0.00002 0.00000 -0.00401 -0.00418 2.09430 A4 2.07050 0.00002 0.00000 -0.00544 -0.00554 2.06496 A5 2.06467 -0.00007 0.00000 -0.00479 -0.00493 2.05974 A6 1.79717 0.00008 0.00000 0.00969 0.00971 1.80688 A7 2.24353 0.00016 0.00000 0.01248 0.01250 2.25603 A8 1.59868 0.00006 0.00000 0.00977 0.00981 1.60848 A9 1.97070 -0.00008 0.00000 -0.00596 -0.00610 1.96460 A10 1.53806 0.00002 0.00000 0.00586 0.00586 1.54392 A11 1.51153 0.00004 0.00000 0.00325 0.00325 1.51478 A12 1.44525 0.00000 0.00000 0.00577 0.00577 1.45102 A13 2.15745 0.00013 0.00000 0.01175 0.01174 2.16919 A14 0.76503 0.00013 0.00000 0.00408 0.00406 0.76908 A15 2.06463 -0.00007 0.00000 -0.00475 -0.00489 2.05974 A16 2.07045 0.00002 0.00000 -0.00539 -0.00548 2.06497 A17 2.24358 0.00016 0.00000 0.01246 0.01248 2.25605 A18 1.79719 0.00009 0.00000 0.00970 0.00972 1.80690 A19 1.59878 0.00006 0.00000 0.00971 0.00975 1.60852 A20 1.97067 -0.00008 0.00000 -0.00593 -0.00607 1.96460 A21 1.44523 0.00000 0.00000 0.00575 0.00575 1.45098 A22 2.15752 0.00013 0.00000 0.01166 0.01165 2.16916 A23 1.53823 0.00001 0.00000 0.00570 0.00569 1.54392 A24 1.51155 0.00004 0.00000 0.00320 0.00320 1.51475 A25 0.76506 0.00013 0.00000 0.00404 0.00402 0.76908 A26 1.79716 0.00009 0.00000 0.00971 0.00973 1.80688 A27 0.76502 0.00013 0.00000 0.00408 0.00406 0.76908 A28 1.51138 0.00004 0.00000 0.00338 0.00338 1.51476 A29 2.15752 0.00013 0.00000 0.01168 0.01167 2.16919 A30 1.59873 0.00006 0.00000 0.00973 0.00977 1.60850 A31 1.53808 0.00002 0.00000 0.00586 0.00585 1.54393 A32 1.44526 0.00000 0.00000 0.00574 0.00574 1.45101 A33 2.24350 0.00016 0.00000 0.01252 0.01254 2.25604 A34 1.97071 -0.00008 0.00000 -0.00597 -0.00611 1.96460 A35 2.07049 0.00002 0.00000 -0.00543 -0.00553 2.06496 A36 2.06468 -0.00007 0.00000 -0.00480 -0.00494 2.05974 A37 2.05685 -0.00005 0.00000 -0.00299 -0.00309 2.05376 A38 2.09846 0.00002 0.00000 -0.00400 -0.00417 2.09429 A39 2.05688 -0.00005 0.00000 -0.00303 -0.00313 2.05375 A40 1.79712 0.00009 0.00000 0.00975 0.00977 1.80689 A41 0.76506 0.00013 0.00000 0.00404 0.00402 0.76908 A42 2.24350 0.00016 0.00000 0.01252 0.01254 2.25604 A43 1.53811 0.00001 0.00000 0.00579 0.00579 1.54390 A44 1.44541 0.00000 0.00000 0.00560 0.00561 1.45101 A45 1.59862 0.00006 0.00000 0.00983 0.00987 1.60850 A46 1.51155 0.00004 0.00000 0.00321 0.00321 1.51476 A47 2.15765 0.00013 0.00000 0.01154 0.01153 2.16918 A48 2.07047 0.00002 0.00000 -0.00541 -0.00550 2.06497 A49 2.06462 -0.00007 0.00000 -0.00474 -0.00488 2.05974 A50 1.97068 -0.00008 0.00000 -0.00594 -0.00608 1.96460 D1 -0.36792 -0.00022 0.00000 -0.02312 -0.02307 -0.39099 D2 -2.86215 0.00003 0.00000 0.00521 0.00517 -2.85698 D3 1.57908 -0.00004 0.00000 -0.01049 -0.01049 1.56858 D4 1.60054 -0.00003 0.00000 -0.00824 -0.00821 1.59233 D5 1.15057 -0.00014 0.00000 -0.01408 -0.01411 1.13646 D6 -3.10541 0.00000 0.00000 0.00477 0.00479 -3.10062 D7 0.68355 0.00025 0.00000 0.03309 0.03304 0.71658 D8 -1.15841 0.00018 0.00000 0.01739 0.01737 -1.14104 D9 -1.13695 0.00019 0.00000 0.01964 0.01966 -1.11729 D10 -1.58692 0.00008 0.00000 0.01380 0.01376 -1.57316 D11 2.86200 -0.00002 0.00000 -0.00505 -0.00502 2.85697 D12 0.36798 0.00021 0.00000 0.02304 0.02300 0.39098 D13 -1.60073 0.00003 0.00000 0.00839 0.00836 -1.59237 D14 -1.57916 0.00004 0.00000 0.01056 0.01056 -1.56859 D15 -1.15059 0.00014 0.00000 0.01410 0.01412 -1.13647 D16 -0.68371 -0.00025 0.00000 -0.03293 -0.03288 -0.71659 D17 3.10546 -0.00001 0.00000 -0.00484 -0.00486 3.10061 D18 1.13675 -0.00019 0.00000 -0.01949 -0.01950 1.11725 D19 1.15833 -0.00018 0.00000 -0.01732 -0.01729 1.14103 D20 1.58689 -0.00008 0.00000 -0.01378 -0.01373 1.57316 D21 0.94814 -0.00010 0.00000 -0.00431 -0.00433 0.94381 D22 -0.94796 0.00010 0.00000 0.00417 0.00419 -0.94377 D23 -1.57902 0.00004 0.00000 0.01043 0.01044 -1.56858 D24 1.15844 -0.00018 0.00000 -0.01742 -0.01740 1.14103 D25 -1.15046 0.00014 0.00000 0.01398 0.01401 -1.13645 D26 1.58700 -0.00008 0.00000 -0.01387 -0.01383 1.57317 D27 -1.60056 0.00003 0.00000 0.00824 0.00821 -1.59235 D28 1.13689 -0.00019 0.00000 -0.01961 -0.01963 1.11726 D29 0.36789 0.00022 0.00000 0.02315 0.02311 0.39099 D30 3.10534 0.00000 0.00000 -0.00471 -0.00473 3.10061 D31 2.86213 -0.00002 0.00000 -0.00519 -0.00515 2.85698 D32 -0.68360 -0.00025 0.00000 -0.03305 -0.03299 -0.71660 D33 -1.15851 0.00018 0.00000 0.01747 0.01745 -1.14106 D34 -1.13706 0.00019 0.00000 0.01974 0.01975 -1.11731 D35 -1.58705 0.00008 0.00000 0.01392 0.01387 -1.57318 D36 -3.10554 0.00001 0.00000 0.00489 0.00491 -3.10062 D37 0.68359 0.00025 0.00000 0.03302 0.03297 0.71656 D38 1.57893 -0.00004 0.00000 -0.01038 -0.01038 1.56855 D39 1.60038 -0.00003 0.00000 -0.00811 -0.00808 1.59230 D40 1.15039 -0.00014 0.00000 -0.01393 -0.01396 1.13643 D41 -0.36810 -0.00021 0.00000 -0.02296 -0.02291 -0.39101 D42 -2.86215 0.00002 0.00000 0.00517 0.00514 -2.85701 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.023155 0.001800 NO RMS Displacement 0.005136 0.001200 NO Predicted change in Energy=-8.280852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003115 0.017966 0.000977 2 1 0 -0.000799 0.004633 1.091499 3 6 0 1.240584 -0.020971 -0.655553 4 1 0 2.124643 0.304974 -0.107867 5 1 0 1.272965 0.260617 -1.706529 6 6 0 -1.159682 -0.440958 -0.655586 7 1 0 -1.285732 -0.187091 -1.706563 8 1 0 -2.101907 -0.434579 -0.107922 9 1 0 -1.706030 -2.696981 -1.438265 10 6 0 -0.821977 -2.371053 -0.890556 11 1 0 -0.854374 -2.652666 0.160410 12 6 0 0.421727 -2.409984 -1.547073 13 1 0 0.419425 -2.396627 -2.637595 14 6 0 1.578284 -1.951070 -0.890483 15 1 0 2.520522 -1.957457 -1.438123 16 1 0 1.704300 -2.204933 0.160497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090606 0.000000 3 C 1.406888 2.143334 0.000000 4 H 2.149785 2.458900 1.089845 0.000000 5 H 2.145422 3.084957 1.088526 1.811917 0.000000 6 C 1.406888 2.143331 2.436732 3.412214 2.741251 7 H 2.145425 3.084957 2.741256 3.798502 2.597570 8 H 2.149787 2.458896 3.412215 4.290765 3.798499 9 H 3.513158 4.075075 4.056624 5.045369 4.206395 10 C 2.678204 3.201056 3.135645 4.056636 3.461254 11 H 2.807550 2.942237 3.461281 4.206442 4.061803 12 C 2.910652 3.601523 2.678193 3.513152 2.807515 13 H 3.601508 4.455197 3.201020 4.075039 2.942169 14 C 2.678176 3.201020 1.973453 2.449639 2.377122 15 H 3.513126 4.075028 2.449620 2.654223 2.558964 16 H 2.807489 2.942161 2.377112 2.558973 3.122623 6 7 8 9 10 6 C 0.000000 7 H 1.088526 0.000000 8 H 1.089846 1.811917 0.000000 9 H 2.449637 2.558941 2.654241 0.000000 10 C 1.973454 2.377104 2.449625 1.089845 0.000000 11 H 2.377123 3.122614 2.558955 1.811917 1.088525 12 C 2.678184 2.807509 3.513134 2.149780 1.406887 13 H 3.201028 2.942180 4.075045 2.458895 2.143333 14 C 3.135613 3.461241 4.056593 3.412208 2.436727 15 H 4.056604 4.206403 5.045339 4.290762 3.412213 16 H 3.461213 4.061759 4.206354 3.798487 2.741239 11 12 13 14 15 11 H 0.000000 12 C 2.145420 0.000000 13 H 3.084956 1.090606 0.000000 14 C 2.741247 1.406889 2.143333 0.000000 15 H 3.798493 2.149789 2.458905 1.089846 0.000000 16 H 2.597553 2.145423 3.084959 1.088525 1.811919 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 -1.431636 0.000436 -0.261521 2 1 0 -1.823676 0.000554 -1.279227 3 6 0 -0.953746 -1.218076 0.254410 4 1 0 -1.313887 -2.144982 -0.191578 5 1 0 -0.816230 -1.298527 1.331214 6 6 0 -0.952986 1.218657 0.254393 7 1 0 -0.815420 1.299043 1.331195 8 1 0 -1.312539 2.145783 -0.191614 9 1 0 1.313889 2.144972 0.191620 10 6 0 0.953754 1.218075 -0.254394 11 1 0 0.816261 1.298546 -1.331197 12 6 0 1.431634 -0.000443 0.261527 13 1 0 1.823654 -0.000578 1.279241 14 6 0 0.952982 -1.218652 -0.254415 15 1 0 1.312536 -2.145790 0.191566 16 1 0 0.815405 -1.299006 -1.331217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152712 4.0594403 2.4559016 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5248570689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980357 A.U. after 11 cycles Convg = 0.1740D-08 -V/T = 2.0102 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 -0.000043902 0.000241129 0.000084900 2 1 0.000010346 -0.000057789 -0.000066518 3 6 0.000212930 -0.000189171 -0.000006088 4 1 -0.000020664 -0.000009770 -0.000020463 5 1 0.000006547 0.000007330 0.000027263 6 6 -0.000137789 -0.000248427 -0.000006409 7 1 -0.000008372 0.000005329 0.000027634 8 1 0.000023230 -0.000001090 -0.000020547 9 1 0.000020355 0.000009755 0.000020931 10 6 -0.000213984 0.000188741 0.000005071 11 1 -0.000006463 -0.000007352 -0.000026387 12 6 0.000044510 -0.000240666 -0.000083723 13 1 -0.000010028 0.000057304 0.000066551 14 6 0.000137927 0.000249051 0.000004155 15 1 -0.000023424 0.000001129 0.000020795 16 1 0.000008781 -0.000005502 -0.000027166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249051 RMS 0.000100152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163648 RMS 0.000035644 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01879 0.00403 0.00598 0.00601 0.00683 Eigenvalues --- 0.01413 0.01468 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02231 0.02261 0.02435 Eigenvalues --- 0.04112 0.05686 0.06668 0.07334 0.07729 Eigenvalues --- 0.08704 0.08812 0.09123 0.09289 0.11251 Eigenvalues --- 0.11453 0.11946 0.13887 0.28108 0.28264 Eigenvalues --- 0.30277 0.30957 0.31394 0.32038 0.32913 Eigenvalues --- 0.35655 0.37397 0.37706 0.38023 0.42254 Eigenvalues --- 0.49311 0.51580 Eigenvectors required to have negative eigenvalues: R6 R14 R17 R7 R9 1 -0.36237 0.36237 0.22700 -0.22693 -0.22683 R13 R8 R15 R16 R10 1 0.22678 -0.13816 0.13814 0.13812 -0.13807 RFO step: Lambda0=6.476312542D-13 Lambda=-5.51031383D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137643 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R3 2.65863 0.00016 0.00000 0.00114 0.00114 2.65978 R4 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R5 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 R6 3.72929 -0.00004 0.00000 -0.01122 -0.01122 3.71806 R7 4.62911 -0.00003 0.00000 -0.00834 -0.00834 4.62077 R8 4.49209 -0.00002 0.00000 -0.00671 -0.00671 4.48538 R9 4.62915 -0.00003 0.00000 -0.00837 -0.00837 4.62078 R10 4.49211 -0.00002 0.00000 -0.00671 -0.00671 4.48540 R11 2.05702 -0.00001 0.00000 0.00012 0.00011 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 4.62914 -0.00003 0.00000 -0.00837 -0.00837 4.62078 R14 3.72929 -0.00004 0.00000 -0.01122 -0.01122 3.71806 R15 4.49211 -0.00002 0.00000 -0.00671 -0.00671 4.48540 R16 4.49207 -0.00002 0.00000 -0.00669 -0.00669 4.48538 R17 4.62912 -0.00003 0.00000 -0.00835 -0.00835 4.62077 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R21 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R22 2.65863 0.00016 0.00000 0.00114 0.00114 2.65978 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05313 A2 2.05375 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A3 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A4 2.06496 0.00001 0.00000 -0.00105 -0.00105 2.06391 A5 2.05974 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A6 1.80688 0.00000 0.00000 0.00190 0.00190 1.80878 A7 2.25603 0.00000 0.00000 0.00265 0.00265 2.25869 A8 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A9 1.96460 -0.00002 0.00000 -0.00120 -0.00120 1.96340 A10 1.54392 0.00001 0.00000 0.00083 0.00083 1.54475 A11 1.51478 0.00000 0.00000 0.00014 0.00014 1.51492 A12 1.45102 0.00001 0.00000 0.00090 0.00090 1.45192 A13 2.16919 0.00001 0.00000 0.00241 0.00241 2.17161 A14 0.76908 0.00000 0.00000 0.00106 0.00106 0.77014 A15 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A16 2.06497 0.00001 0.00000 -0.00105 -0.00105 2.06391 A17 2.25605 0.00000 0.00000 0.00263 0.00263 2.25868 A18 1.80690 0.00000 0.00000 0.00187 0.00187 1.80877 A19 1.60852 0.00001 0.00000 0.00191 0.00191 1.61044 A20 1.96460 -0.00002 0.00000 -0.00119 -0.00120 1.96340 A21 1.45098 0.00001 0.00000 0.00093 0.00093 1.45192 A22 2.16916 0.00001 0.00000 0.00243 0.00243 2.17160 A23 1.54392 0.00001 0.00000 0.00083 0.00083 1.54474 A24 1.51475 0.00000 0.00000 0.00016 0.00016 1.51491 A25 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A26 1.80688 0.00000 0.00000 0.00189 0.00189 1.80878 A27 0.76908 0.00000 0.00000 0.00106 0.00106 0.77014 A28 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A29 2.16919 0.00001 0.00000 0.00241 0.00241 2.17160 A30 1.60850 0.00001 0.00000 0.00194 0.00194 1.61044 A31 1.54393 0.00001 0.00000 0.00082 0.00082 1.54475 A32 1.45101 0.00001 0.00000 0.00092 0.00092 1.45192 A33 2.25604 0.00000 0.00000 0.00265 0.00265 2.25869 A34 1.96460 -0.00002 0.00000 -0.00120 -0.00120 1.96340 A35 2.06496 0.00001 0.00000 -0.00105 -0.00105 2.06391 A36 2.05974 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A37 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05313 A38 2.09429 0.00004 0.00000 -0.00074 -0.00075 2.09354 A39 2.05375 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A40 1.80689 0.00000 0.00000 0.00188 0.00188 1.80877 A41 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A42 2.25604 0.00000 0.00000 0.00264 0.00264 2.25868 A43 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A44 1.45101 0.00001 0.00000 0.00090 0.00090 1.45192 A45 1.60850 0.00001 0.00000 0.00194 0.00194 1.61044 A46 1.51476 0.00000 0.00000 0.00015 0.00015 1.51491 A47 2.16918 0.00001 0.00000 0.00242 0.00242 2.17159 A48 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A49 2.05974 -0.00001 0.00000 -0.00086 -0.00087 2.05887 A50 1.96460 -0.00002 0.00000 -0.00120 -0.00120 1.96340 D1 -0.39099 -0.00003 0.00000 -0.00385 -0.00385 -0.39484 D2 -2.85698 0.00000 0.00000 0.00135 0.00135 -2.85563 D3 1.56858 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D4 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D5 1.13646 -0.00002 0.00000 -0.00266 -0.00266 1.13380 D6 -3.10062 0.00000 0.00000 0.00133 0.00133 -3.09929 D7 0.71658 0.00003 0.00000 0.00653 0.00653 0.72311 D8 -1.14104 0.00001 0.00000 0.00340 0.00340 -1.13764 D9 -1.11729 0.00003 0.00000 0.00398 0.00399 -1.11331 D10 -1.57316 0.00001 0.00000 0.00252 0.00252 -1.57064 D11 2.85697 0.00000 0.00000 -0.00134 -0.00134 2.85564 D12 0.39098 0.00003 0.00000 0.00385 0.00385 0.39483 D13 -1.59237 0.00000 0.00000 0.00123 0.00123 -1.59114 D14 -1.56859 0.00001 0.00000 0.00178 0.00178 -1.56681 D15 -1.13647 0.00002 0.00000 0.00266 0.00266 -1.13381 D16 -0.71659 -0.00003 0.00000 -0.00652 -0.00652 -0.72310 D17 3.10061 0.00000 0.00000 -0.00133 -0.00133 3.09928 D18 1.11725 -0.00003 0.00000 -0.00395 -0.00395 1.11331 D19 1.14103 -0.00001 0.00000 -0.00340 -0.00339 1.13764 D20 1.57316 -0.00001 0.00000 -0.00252 -0.00252 1.57064 D21 0.94381 -0.00004 0.00000 -0.00096 -0.00096 0.94285 D22 -0.94377 0.00004 0.00000 0.00091 0.00091 -0.94285 D23 -1.56858 0.00001 0.00000 0.00177 0.00177 -1.56681 D24 1.14103 -0.00001 0.00000 -0.00340 -0.00340 1.13764 D25 -1.13645 0.00002 0.00000 0.00264 0.00264 -1.13380 D26 1.57317 -0.00001 0.00000 -0.00253 -0.00253 1.57064 D27 -1.59235 0.00000 0.00000 0.00121 0.00121 -1.59114 D28 1.11726 -0.00003 0.00000 -0.00396 -0.00396 1.11331 D29 0.39099 0.00003 0.00000 0.00385 0.00385 0.39484 D30 3.10061 0.00000 0.00000 -0.00132 -0.00132 3.09929 D31 2.85698 0.00000 0.00000 -0.00135 -0.00135 2.85563 D32 -0.71660 -0.00003 0.00000 -0.00652 -0.00651 -0.72311 D33 -1.14106 0.00001 0.00000 0.00343 0.00343 -1.13764 D34 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11330 D35 -1.57318 0.00001 0.00000 0.00255 0.00254 -1.57064 D36 -3.10062 0.00000 0.00000 0.00135 0.00135 -3.09928 D37 0.71656 0.00003 0.00000 0.00654 0.00654 0.72310 D38 1.56855 -0.00001 0.00000 -0.00174 -0.00174 1.56681 D39 1.59230 0.00000 0.00000 -0.00116 -0.00116 1.59114 D40 1.13643 -0.00002 0.00000 -0.00262 -0.00262 1.13381 D41 -0.39101 -0.00003 0.00000 -0.00382 -0.00382 -0.39483 D42 -2.85701 0.00000 0.00000 0.00138 0.00137 -2.85564 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-2.755104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003109 0.017867 0.000245 2 1 0 -0.000669 0.003763 1.090690 3 6 0 1.241339 -0.023826 -0.655996 4 1 0 2.124821 0.303174 -0.107931 5 1 0 1.274232 0.259801 -1.706470 6 6 0 -1.159439 -0.443888 -0.656049 7 1 0 -1.286639 -0.188281 -1.706529 8 1 0 -2.101488 -0.436311 -0.108026 9 1 0 -1.706217 -2.695197 -1.438159 10 6 0 -0.822735 -2.368197 -0.890096 11 1 0 -0.855627 -2.651823 0.160379 12 6 0 0.421713 -2.409889 -1.546337 13 1 0 0.419273 -2.395786 -2.636782 14 6 0 1.578044 -1.948135 -0.890043 15 1 0 2.520092 -1.955712 -1.438067 16 1 0 1.705243 -2.203741 0.160437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143422 0.000000 4 H 2.149696 2.458465 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143417 2.437251 3.412463 2.742502 7 H 2.145465 3.084645 2.742506 3.799355 2.599777 8 H 2.149696 2.458460 3.412464 4.290516 3.799353 9 H 3.511452 4.072880 4.054145 5.043470 4.205602 10 C 2.675405 3.197733 3.132297 4.054145 3.459785 11 H 2.807075 2.940845 3.459784 4.205600 4.061893 12 C 2.909706 3.599727 2.675405 3.511452 2.807077 13 H 3.599727 4.452890 3.197734 4.072882 2.940847 14 C 2.675410 3.197740 1.967515 2.445211 2.373571 15 H 3.511453 4.072885 2.445205 2.651050 2.555916 16 H 2.807075 2.940847 2.373562 2.555913 3.120921 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811273 0.000000 9 H 2.445210 2.555913 2.651048 0.000000 10 C 1.967515 2.373563 2.445205 1.089882 0.000000 11 H 2.373570 3.120922 2.555915 1.811272 1.088587 12 C 2.675410 2.807075 3.511452 2.149696 1.407495 13 H 3.197740 2.940847 4.072884 2.458465 2.143422 14 C 3.132304 3.459789 4.054148 3.412463 2.437250 15 H 4.054148 4.205601 5.043470 4.290516 3.412464 16 H 3.459789 4.061896 4.205601 3.799355 2.742506 11 12 13 14 15 11 H 0.000000 12 C 2.145462 0.000000 13 H 3.084644 1.090539 0.000000 14 C 2.742501 1.407494 2.143418 0.000000 15 H 3.799352 2.149696 2.458460 1.089882 0.000000 16 H 2.599776 2.145465 3.084645 1.088587 1.811273 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 1.431400 0.000076 -0.260172 2 1 0 1.823190 0.000094 -1.277903 3 6 0 0.950280 1.218676 0.254201 4 1 0 1.311500 2.145327 -0.191534 5 1 0 0.814172 1.299930 1.331185 6 6 0 0.950415 -1.218575 0.254202 7 1 0 0.814306 -1.299847 1.331185 8 1 0 1.311727 -2.145189 -0.191537 9 1 0 -1.311500 -2.145328 0.191533 10 6 0 -0.950280 -1.218675 -0.254202 11 1 0 -0.814171 -1.299928 -1.331186 12 6 0 -1.431400 -0.000076 0.260172 13 1 0 -1.823190 -0.000095 1.277903 14 6 0 -0.950415 1.218575 -0.254202 15 1 0 -1.311727 2.145188 0.191537 16 1 0 -0.814306 1.299847 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148348 4.0709487 2.4592828 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6287840480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 12 cycles Convg = 0.2911D-08 -V/T = 2.0102 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 0.000001139 -0.000002201 0.000038931 2 1 0.000000441 -0.000001027 -0.000008979 3 6 0.000026903 0.000009569 -0.000010810 4 1 -0.000004637 -0.000002376 -0.000000012 5 1 -0.000000359 0.000002166 0.000005142 6 6 -0.000029390 -0.000002728 -0.000011233 7 1 -0.000000352 0.000002961 0.000005041 8 1 0.000005059 -0.000000082 -0.000000033 9 1 0.000004611 0.000002348 -0.000000010 10 6 -0.000027056 -0.000009523 0.000010764 11 1 0.000000332 -0.000002226 -0.000005041 12 6 -0.000000910 0.000002240 -0.000038935 13 1 -0.000000440 0.000001018 0.000008980 14 6 0.000029464 0.000002779 0.000011060 15 1 -0.000005153 0.000000119 0.000000080 16 1 0.000000347 -0.000003034 -0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038935 RMS 0.000012340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027190 RMS 0.000005317 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02231 0.02261 0.02434 Eigenvalues --- 0.04112 0.05684 0.06667 0.07332 0.07727 Eigenvalues --- 0.08701 0.08810 0.09121 0.09287 0.11249 Eigenvalues --- 0.11446 0.11939 0.13885 0.28106 0.28263 Eigenvalues --- 0.30277 0.30953 0.31392 0.32037 0.32912 Eigenvalues --- 0.35652 0.37395 0.37706 0.38018 0.42253 Eigenvalues --- 0.49311 0.51595 Eigenvectors required to have negative eigenvalues: R14 R6 R17 R7 R9 1 -0.36248 0.36248 -0.22696 0.22689 0.22679 R13 R8 R15 R16 R10 1 -0.22674 0.13823 -0.13821 -0.13819 0.13814 RFO step: Lambda0=9.058725992D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R7 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62078 0.00000 0.00000 0.00016 0.00016 4.62094 R10 4.48540 0.00000 0.00000 0.00013 0.00013 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 4.62078 0.00000 0.00000 0.00016 0.00016 4.62094 R14 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R15 4.48540 0.00000 0.00000 0.00013 0.00013 4.48553 R16 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 2.25868 0.00000 0.00000 -0.00005 -0.00005 2.25863 A18 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A22 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A23 1.54474 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A25 0.77014 0.00000 0.00000 -0.00002 -0.00002 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A29 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A41 0.77014 0.00000 0.00000 -0.00002 -0.00002 0.77012 A42 2.25868 0.00000 0.00000 -0.00005 -0.00005 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17159 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39476 D2 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D3 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D4 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D5 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D6 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D7 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D8 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D9 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D10 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D11 2.85564 0.00000 0.00000 -0.00004 -0.00004 2.85560 D12 0.39483 0.00000 0.00000 -0.00007 -0.00007 0.39476 D13 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D14 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D15 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D16 -0.72310 0.00000 0.00000 0.00009 0.00009 -0.72302 D17 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D18 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D19 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D20 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D21 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D24 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D26 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D27 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D28 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D29 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39476 D30 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D31 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72310 0.00000 0.00000 -0.00009 -0.00009 0.72302 D38 1.56681 0.00000 0.00000 0.00006 0.00006 1.56687 D39 1.59114 0.00000 0.00000 0.00006 0.00006 1.59121 D40 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D41 -0.39483 0.00000 0.00000 0.00007 0.00007 -0.39476 D42 -2.85564 0.00000 0.00000 0.00004 0.00004 -2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.708574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R14 R(6,10) 1.9675 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,10) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6353 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9511 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2533 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9643 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,15) 129.4133 -DE/DX = 0.0 ! ! A8 A(1,3,16) 92.2716 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,15) 88.5077 -DE/DX = 0.0 ! ! A11 A(4,3,16) 86.7984 -DE/DX = 0.0 ! ! A12 A(5,3,15) 83.1891 -DE/DX = 0.0 ! ! A13 A(5,3,16) 124.4238 -DE/DX = 0.0 ! ! A14 A(15,3,16) 44.126 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9647 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2535 -DE/DX = 0.0 ! ! A17 A(1,6,9) 129.4129 -DE/DX = 0.0 ! ! A18 A(1,6,10) 103.6351 -DE/DX = 0.0 ! ! A19 A(1,6,11) 92.2713 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,6,9) 83.1887 -DE/DX = 0.0 ! ! A22 A(7,6,11) 124.4233 -DE/DX = 0.0 ! ! A23 A(8,6,9) 88.5074 -DE/DX = 0.0 ! ! A24 A(8,6,11) 86.7982 -DE/DX = 0.0 ! ! A25 A(9,6,11) 44.1259 -DE/DX = 0.0 ! ! A26 A(6,10,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,10,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,10,9) 86.7984 -DE/DX = 0.0 ! ! A29 A(7,10,11) 124.4238 -DE/DX = 0.0 ! ! A30 A(7,10,12) 92.2715 -DE/DX = 0.0 ! ! A31 A(8,10,9) 88.5077 -DE/DX = 0.0 ! ! A32 A(8,10,11) 83.1891 -DE/DX = 0.0 ! ! A33 A(8,10,12) 129.4133 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9643 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6355 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.9511 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6353 -DE/DX = 0.0 ! ! A40 A(3,14,12) 103.6351 -DE/DX = 0.0 ! ! A41 A(4,14,5) 44.1259 -DE/DX = 0.0 ! ! A42 A(4,14,12) 129.413 -DE/DX = 0.0 ! ! A43 A(4,14,15) 88.5074 -DE/DX = 0.0 ! ! A44 A(4,14,16) 83.1887 -DE/DX = 0.0 ! ! A45 A(5,14,12) 92.2713 -DE/DX = 0.0 ! ! A46 A(5,14,15) 86.7982 -DE/DX = 0.0 ! ! A47 A(5,14,16) 124.4232 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2535 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9647 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6229 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6155 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 91.1656 -DE/DX = 0.0 ! ! D5 D(2,1,3,16) 64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.5762 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 41.4312 -DE/DX = 0.0 ! ! D8 D(6,1,3,14) -65.1818 -DE/DX = 0.0 ! ! D9 D(6,1,3,15) -63.7877 -DE/DX = 0.0 ! ! D10 D(6,1,3,16) -89.9911 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 163.6159 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 22.6222 -DE/DX = 0.0 ! ! D13 D(2,1,6,9) -91.1657 -DE/DX = 0.0 ! ! D14 D(2,1,6,10) -89.7716 -DE/DX = 0.0 ! ! D15 D(2,1,6,11) -64.9625 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -41.4308 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.5755 -DE/DX = 0.0 ! ! D18 D(3,1,6,9) 63.7877 -DE/DX = 0.0 ! ! D19 D(3,1,6,10) 65.1817 -DE/DX = 0.0 ! ! D20 D(3,1,6,11) 89.9909 -DE/DX = 0.0 ! ! D21 D(1,3,14,12) 54.0215 -DE/DX = 0.0 ! ! D22 D(1,6,10,12) -54.0215 -DE/DX = 0.0 ! ! D23 D(6,10,12,13) -89.7715 -DE/DX = 0.0 ! ! D24 D(6,10,12,14) 65.1819 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) -64.9622 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) 89.9911 -DE/DX = 0.0 ! ! D27 D(8,10,12,13) -91.1656 -DE/DX = 0.0 ! ! D28 D(8,10,12,14) 63.7878 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) 22.6229 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) 177.5762 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) 163.6155 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -41.4311 -DE/DX = 0.0 ! ! D33 D(10,12,14,3) -65.1817 -DE/DX = 0.0 ! ! D34 D(10,12,14,4) -63.7877 -DE/DX = 0.0 ! ! D35 D(10,12,14,5) -89.9909 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -177.5756 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 41.4307 -DE/DX = 0.0 ! ! D38 D(13,12,14,3) 89.7717 -DE/DX = 0.0 ! ! D39 D(13,12,14,4) 91.1657 -DE/DX = 0.0 ! ! D40 D(13,12,14,5) 64.9625 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6222 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003109 0.017867 0.000245 2 1 0 -0.000669 0.003763 1.090690 3 6 0 1.241339 -0.023826 -0.655996 4 1 0 2.124821 0.303174 -0.107931 5 1 0 1.274232 0.259801 -1.706470 6 6 0 -1.159439 -0.443888 -0.656049 7 1 0 -1.286639 -0.188281 -1.706529 8 1 0 -2.101488 -0.436311 -0.108026 9 1 0 -1.706217 -2.695197 -1.438159 10 6 0 -0.822735 -2.368197 -0.890096 11 1 0 -0.855627 -2.651823 0.160379 12 6 0 0.421713 -2.409889 -1.546337 13 1 0 0.419273 -2.395786 -2.636782 14 6 0 1.578044 -1.948135 -0.890043 15 1 0 2.520092 -1.955712 -1.438067 16 1 0 1.705243 -2.203741 0.160437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143422 0.000000 4 H 2.149696 2.458465 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143417 2.437251 3.412463 2.742502 7 H 2.145465 3.084645 2.742506 3.799355 2.599777 8 H 2.149696 2.458460 3.412464 4.290516 3.799353 9 H 3.511452 4.072880 4.054145 5.043470 4.205602 10 C 2.675405 3.197733 3.132297 4.054145 3.459785 11 H 2.807075 2.940845 3.459784 4.205600 4.061893 12 C 2.909706 3.599727 2.675405 3.511452 2.807077 13 H 3.599727 4.452890 3.197734 4.072882 2.940847 14 C 2.675410 3.197740 1.967515 2.445211 2.373571 15 H 3.511453 4.072885 2.445205 2.651050 2.555916 16 H 2.807075 2.940847 2.373562 2.555913 3.120921 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811273 0.000000 9 H 2.445210 2.555913 2.651048 0.000000 10 C 1.967515 2.373563 2.445205 1.089882 0.000000 11 H 2.373570 3.120922 2.555915 1.811272 1.088587 12 C 2.675410 2.807075 3.511452 2.149696 1.407495 13 H 3.197740 2.940847 4.072884 2.458465 2.143422 14 C 3.132304 3.459789 4.054148 3.412463 2.437250 15 H 4.054148 4.205601 5.043470 4.290516 3.412464 16 H 3.459789 4.061896 4.205601 3.799355 2.742506 11 12 13 14 15 11 H 0.000000 12 C 2.145462 0.000000 13 H 3.084644 1.090539 0.000000 14 C 2.742501 1.407494 2.143418 0.000000 15 H 3.799352 2.149696 2.458460 1.089882 0.000000 16 H 2.599776 2.145465 3.084645 1.088587 1.811273 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 1.431400 0.000076 -0.260172 2 1 0 1.823190 0.000094 -1.277903 3 6 0 0.950280 1.218676 0.254201 4 1 0 1.311500 2.145327 -0.191534 5 1 0 0.814172 1.299930 1.331185 6 6 0 0.950415 -1.218575 0.254202 7 1 0 0.814306 -1.299847 1.331185 8 1 0 1.311727 -2.145189 -0.191537 9 1 0 -1.311500 -2.145328 0.191533 10 6 0 -0.950280 -1.218675 -0.254202 11 1 0 -0.814171 -1.299928 -1.331186 12 6 0 -1.431400 -0.000076 0.260172 13 1 0 -1.823190 -0.000095 1.277903 14 6 0 -0.950415 1.218575 -0.254202 15 1 0 -1.311727 2.145188 0.191537 16 1 0 -0.814306 1.299847 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148348 4.0709487 2.4592828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831598 0.377857 0.552864 -0.028095 -0.033089 0.552865 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092116 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047611 0.005478 -0.008052 5.092113 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 10 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148788 11 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 12 C -0.055274 -0.000547 -0.040064 0.002173 -0.007663 -0.040063 13 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 14 C -0.040063 -0.001121 0.148788 -0.009393 -0.023418 -0.021659 15 H 0.002173 -0.000048 -0.009393 -0.000788 -0.002091 0.000565 16 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C -0.033089 -0.028095 0.002173 -0.040064 -0.007663 -0.055274 2 H 0.005619 -0.007270 -0.000048 -0.001121 0.001524 -0.000547 3 C -0.008052 0.005478 0.000565 -0.021659 -0.000150 -0.040064 4 H -0.000122 -0.000204 -0.000002 0.000565 -0.000044 0.002173 5 H 0.004809 -0.000122 -0.000044 -0.000150 0.000066 -0.007663 6 C 0.375396 0.359563 -0.009393 0.148788 -0.023418 -0.040063 7 H 0.575623 -0.041723 -0.002091 -0.023418 0.002412 -0.007663 8 H -0.041723 0.577365 -0.000788 -0.009393 -0.002091 0.002173 9 H -0.002091 -0.000788 0.577365 0.359563 -0.041723 -0.028095 10 C -0.023418 -0.009393 0.359563 5.092116 0.375396 0.552864 11 H 0.002412 -0.002091 -0.041723 0.375396 0.575623 -0.033089 12 C -0.007663 0.002173 -0.028095 0.552864 -0.033089 4.831598 13 H 0.001524 -0.000048 -0.007270 -0.053272 0.005619 0.377857 14 C -0.000150 0.000565 0.005478 -0.047611 -0.008052 0.552865 15 H -0.000044 -0.000002 -0.000204 0.005478 -0.000122 -0.028095 16 H 0.000066 -0.000044 -0.000122 -0.008052 0.004809 -0.033089 13 14 15 16 1 C -0.000547 -0.040063 0.002173 -0.007663 2 H 0.000027 -0.001121 -0.000048 0.001524 3 C -0.001121 0.148788 -0.009393 -0.023418 4 H -0.000048 -0.009393 -0.000788 -0.002091 5 H 0.001524 -0.023418 -0.002091 0.002412 6 C -0.001121 -0.021659 0.000565 -0.000150 7 H 0.001524 -0.000150 -0.000044 0.000066 8 H -0.000048 0.000565 -0.000002 -0.000044 9 H -0.007270 0.005478 -0.000204 -0.000122 10 C -0.053272 -0.047611 0.005478 -0.008052 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377857 0.552865 -0.028095 -0.033089 13 H 0.616933 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092113 0.359563 0.375396 15 H -0.007270 0.359563 0.577365 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330028 7 H 0.150902 8 H 0.144637 9 H 0.144637 10 C -0.330029 11 H 0.150901 12 C -0.045886 13 H 0.114867 14 C -0.330028 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034491 6 C -0.034489 10 C -0.034491 12 C 0.068981 14 C -0.034489 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= -0.0004 XZ= -1.6705 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= -0.0004 XZ= -1.6705 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0119 YYYY= -319.8152 ZZZZ= -91.2951 XXXY= -0.0025 XXXZ= -10.2052 YYYX= -0.0005 YYYZ= -0.0005 ZZZX= -1.4145 ZZZY= -0.0001 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6276 XXYZ= -0.0001 YYXZ= -3.3161 ZZXY= -0.0001 N-N= 2.306287840480D+02 E-N=-1.003392759732D+03 KE= 2.321957675502D+02 B after Tr= 0.395576 -2.260129 -1.460830 Rot= 0.145163 0.631586 0.751761 0.121991 Ang= 163.31 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,6,B8,1,A7,3,D6,0 C,6,B9,1,A8,3,D7,0 H,10,B10,6,A9,1,D8,0 C,10,B11,6,A10,1,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.09053903 B2=1.40749518 B3=1.08988223 B4=1.08858732 B5=1.40749357 B6=1.0885868 B7=1.08988204 B8=2.44521036 B9=1.96751454 B10=1.08858716 B11=1.40749494 B12=1.09053901 B13=1.40749364 B14=1.08988218 B15=1.08858662 A1=117.63551325 A2=118.25333138 A3=117.96428542 A4=119.95108042 A5=117.96470448 A6=118.25347911 A7=129.41294956 A8=103.63510189 A9=97.75066115 A10=103.63533722 A11=117.63552742 A12=119.95105896 A13=118.25347298 A14=117.96471638 D1=-22.62288428 D2=-163.61548137 D3=41.43120126 D4=-41.43076638 D5=177.57553931 D6=63.7877189 D7=65.18174784 D8=67.30974595 D9=-54.02153393 D10=-89.77145105 D11=65.18187598 D12=-177.57557035 D13=41.43074528 1\1\GINC-CX1-14-33-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\15-Feb-2011 \0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\T itle Card Required\\0,1\C,-0.0031094479,0.0178666738,0.0002448827\H,-0 .0006690834,0.0037629843,1.0906899738\C,1.2413393949,-0.0238255769,-0. 6559955483\H,2.124821265,0.303174116,-0.1079314519\H,1.2742323244,0.25 98014464,-1.7064697884\C,-1.1594394006,-0.443887521,-0.6560494503\H,-1 .2866387993,-0.1882813073,-1.7065288658\H,-2.1014878671,-0.4363108269, -0.1080256086\H,-1.7062172368,-2.695196662,-1.438158672\C,-0.822734877 3,-2.3681967303,-0.8900955957\H,-0.8556268336,-2.6518226939,0.16037878 78\C,0.4217133459,-2.4098891616,-1.5463366832\H,0.4192725732,-2.395785 6848,-2.6367817644\C,1.578043538,-1.9481349531,-0.8900426205\H,2.52009 20224,-1.9557121567,-1.4380667166\H,1.7052432296,-2.203740741,0.160436 6766\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.556983\RMSD=2.911e-09 \RMSF=1.234e-05\Dipole=0.0000001,0.,0.\Quadrupole=1.7631286,-3.2770068 ,1.5138782,0.9097415,0.1107644,-0.6330006\PG=C01 [X(C6H10)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 8 minutes 27.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 20:39:41 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0031094479,0.0178666738,0.0002448827 H,0,-0.0006690834,0.0037629843,1.0906899738 C,0,1.2413393949,-0.0238255769,-0.6559955483 H,0,2.124821265,0.303174116,-0.1079314519 H,0,1.2742323244,0.2598014464,-1.7064697884 C,0,-1.1594394006,-0.443887521,-0.6560494503 H,0,-1.2866387993,-0.1882813073,-1.7065288658 H,0,-2.1014878671,-0.4363108269,-0.1080256086 H,0,-1.7062172368,-2.695196662,-1.438158672 C,0,-0.8227348773,-2.3681967303,-0.8900955957 H,0,-0.8556268336,-2.6518226939,0.1603787878 C,0,0.4217133459,-2.4098891616,-1.5463366832 H,0,0.4192725732,-2.3957856848,-2.6367817644 C,0,1.578043538,-1.9481349531,-0.8900426205 H,0,2.5200920224,-1.9557121567,-1.4380667166 H,0,1.7052432296,-2.203740741,0.1604366766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4452 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.9675 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6355 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6353 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9511 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2533 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9643 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6353 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 129.4133 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 92.2716 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4944 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 88.5077 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 86.7984 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 83.1891 calculate D2E/DX2 analytically ! ! A13 A(5,3,16) 124.4238 calculate D2E/DX2 analytically ! ! A14 A(15,3,16) 44.126 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 117.9647 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.2535 calculate D2E/DX2 analytically ! ! A17 A(1,6,9) 129.4129 calculate D2E/DX2 analytically ! ! A18 A(1,6,10) 103.6351 calculate D2E/DX2 analytically ! ! A19 A(1,6,11) 92.2713 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 83.1887 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 124.4233 calculate D2E/DX2 analytically ! ! A23 A(8,6,9) 88.5074 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 86.7982 calculate D2E/DX2 analytically ! ! A25 A(9,6,11) 44.1259 calculate D2E/DX2 analytically ! ! A26 A(6,10,12) 103.6353 calculate D2E/DX2 analytically ! ! A27 A(7,10,8) 44.1261 calculate D2E/DX2 analytically ! ! A28 A(7,10,9) 86.7984 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 124.4238 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 92.2715 calculate D2E/DX2 analytically ! ! A31 A(8,10,9) 88.5077 calculate D2E/DX2 analytically ! ! A32 A(8,10,11) 83.1891 calculate D2E/DX2 analytically ! ! A33 A(8,10,12) 129.4133 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(9,10,12) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 117.9643 calculate D2E/DX2 analytically ! ! A37 A(10,12,13) 117.6355 calculate D2E/DX2 analytically ! ! A38 A(10,12,14) 119.9511 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6353 calculate D2E/DX2 analytically ! ! A40 A(3,14,12) 103.6351 calculate D2E/DX2 analytically ! ! A41 A(4,14,5) 44.1259 calculate D2E/DX2 analytically ! ! A42 A(4,14,12) 129.413 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 88.5074 calculate D2E/DX2 analytically ! ! A44 A(4,14,16) 83.1887 calculate D2E/DX2 analytically ! ! A45 A(5,14,12) 92.2713 calculate D2E/DX2 analytically ! ! A46 A(5,14,15) 86.7982 calculate D2E/DX2 analytically ! ! A47 A(5,14,16) 124.4232 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 118.2535 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 117.9647 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6229 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6155 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7715 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 91.1656 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,16) 64.9622 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.5762 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 41.4312 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,14) -65.1818 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,15) -63.7877 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,16) -89.9911 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 163.6159 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 22.6222 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,9) -91.1657 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,10) -89.7716 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,11) -64.9625 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -41.4308 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 177.5755 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,9) 63.7877 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,10) 65.1817 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,11) 89.9909 calculate D2E/DX2 analytically ! ! D21 D(1,3,14,12) 54.0215 calculate D2E/DX2 analytically ! ! D22 D(1,6,10,12) -54.0215 calculate D2E/DX2 analytically ! ! D23 D(6,10,12,13) -89.7715 calculate D2E/DX2 analytically ! ! D24 D(6,10,12,14) 65.1819 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) -64.9622 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) 89.9911 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,13) -91.1656 calculate D2E/DX2 analytically ! ! D28 D(8,10,12,14) 63.7878 calculate D2E/DX2 analytically ! ! D29 D(9,10,12,13) 22.6229 calculate D2E/DX2 analytically ! ! D30 D(9,10,12,14) 177.5762 calculate D2E/DX2 analytically ! ! D31 D(11,10,12,13) 163.6155 calculate D2E/DX2 analytically ! ! D32 D(11,10,12,14) -41.4311 calculate D2E/DX2 analytically ! ! D33 D(10,12,14,3) -65.1817 calculate D2E/DX2 analytically ! ! D34 D(10,12,14,4) -63.7877 calculate D2E/DX2 analytically ! ! D35 D(10,12,14,5) -89.9909 calculate D2E/DX2 analytically ! ! D36 D(10,12,14,15) -177.5756 calculate D2E/DX2 analytically ! ! D37 D(10,12,14,16) 41.4307 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,3) 89.7717 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,4) 91.1657 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,5) 64.9625 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6222 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6159 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003109 0.017867 0.000245 2 1 0 -0.000669 0.003763 1.090690 3 6 0 1.241339 -0.023826 -0.655996 4 1 0 2.124821 0.303174 -0.107931 5 1 0 1.274232 0.259801 -1.706470 6 6 0 -1.159439 -0.443888 -0.656049 7 1 0 -1.286639 -0.188281 -1.706529 8 1 0 -2.101488 -0.436311 -0.108026 9 1 0 -1.706217 -2.695197 -1.438159 10 6 0 -0.822735 -2.368197 -0.890096 11 1 0 -0.855627 -2.651823 0.160379 12 6 0 0.421713 -2.409889 -1.546337 13 1 0 0.419273 -2.395786 -2.636782 14 6 0 1.578044 -1.948135 -0.890043 15 1 0 2.520092 -1.955712 -1.438067 16 1 0 1.705243 -2.203741 0.160437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143422 0.000000 4 H 2.149696 2.458465 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143417 2.437251 3.412463 2.742502 7 H 2.145465 3.084645 2.742506 3.799355 2.599777 8 H 2.149696 2.458460 3.412464 4.290516 3.799353 9 H 3.511452 4.072880 4.054145 5.043470 4.205602 10 C 2.675405 3.197733 3.132297 4.054145 3.459785 11 H 2.807075 2.940845 3.459784 4.205600 4.061893 12 C 2.909706 3.599727 2.675405 3.511452 2.807077 13 H 3.599727 4.452890 3.197734 4.072882 2.940847 14 C 2.675410 3.197740 1.967515 2.445211 2.373571 15 H 3.511453 4.072885 2.445205 2.651050 2.555916 16 H 2.807075 2.940847 2.373562 2.555913 3.120921 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811273 0.000000 9 H 2.445210 2.555913 2.651048 0.000000 10 C 1.967515 2.373563 2.445205 1.089882 0.000000 11 H 2.373570 3.120922 2.555915 1.811272 1.088587 12 C 2.675410 2.807075 3.511452 2.149696 1.407495 13 H 3.197740 2.940847 4.072884 2.458465 2.143422 14 C 3.132304 3.459789 4.054148 3.412463 2.437250 15 H 4.054148 4.205601 5.043470 4.290516 3.412464 16 H 3.459789 4.061896 4.205601 3.799355 2.742506 11 12 13 14 15 11 H 0.000000 12 C 2.145462 0.000000 13 H 3.084644 1.090539 0.000000 14 C 2.742501 1.407494 2.143418 0.000000 15 H 3.799352 2.149696 2.458460 1.089882 0.000000 16 H 2.599776 2.145465 3.084645 1.088587 1.811273 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 1.431400 0.000076 -0.260172 2 1 0 1.823190 0.000094 -1.277903 3 6 0 0.950280 1.218676 0.254201 4 1 0 1.311500 2.145327 -0.191534 5 1 0 0.814172 1.299930 1.331185 6 6 0 0.950415 -1.218575 0.254202 7 1 0 0.814306 -1.299847 1.331185 8 1 0 1.311727 -2.145189 -0.191537 9 1 0 -1.311500 -2.145328 0.191533 10 6 0 -0.950280 -1.218675 -0.254202 11 1 0 -0.814171 -1.299928 -1.331186 12 6 0 -1.431400 -0.000076 0.260172 13 1 0 -1.823190 -0.000095 1.277903 14 6 0 -0.950415 1.218575 -0.254202 15 1 0 -1.311727 2.145188 0.191537 16 1 0 -0.814306 1.299847 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148348 4.0709487 2.4592828 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6287840480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.2537D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.02D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831598 0.377857 0.552864 -0.028095 -0.033089 0.552865 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092117 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047611 0.005478 -0.008052 5.092113 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 10 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148788 11 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 12 C -0.055274 -0.000547 -0.040064 0.002173 -0.007663 -0.040063 13 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 14 C -0.040063 -0.001121 0.148788 -0.009393 -0.023418 -0.021659 15 H 0.002173 -0.000048 -0.009393 -0.000788 -0.002091 0.000565 16 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C -0.033089 -0.028095 0.002173 -0.040064 -0.007663 -0.055274 2 H 0.005619 -0.007270 -0.000048 -0.001121 0.001524 -0.000547 3 C -0.008052 0.005478 0.000565 -0.021659 -0.000150 -0.040064 4 H -0.000122 -0.000204 -0.000002 0.000565 -0.000044 0.002173 5 H 0.004809 -0.000122 -0.000044 -0.000150 0.000066 -0.007663 6 C 0.375396 0.359563 -0.009393 0.148788 -0.023418 -0.040063 7 H 0.575623 -0.041723 -0.002091 -0.023418 0.002412 -0.007663 8 H -0.041723 0.577365 -0.000788 -0.009393 -0.002091 0.002173 9 H -0.002091 -0.000788 0.577365 0.359563 -0.041723 -0.028095 10 C -0.023418 -0.009393 0.359563 5.092116 0.375396 0.552864 11 H 0.002412 -0.002091 -0.041723 0.375396 0.575623 -0.033089 12 C -0.007663 0.002173 -0.028095 0.552864 -0.033089 4.831598 13 H 0.001524 -0.000048 -0.007270 -0.053272 0.005619 0.377857 14 C -0.000150 0.000565 0.005478 -0.047611 -0.008052 0.552865 15 H -0.000044 -0.000002 -0.000204 0.005478 -0.000122 -0.028095 16 H 0.000066 -0.000044 -0.000122 -0.008052 0.004809 -0.033089 13 14 15 16 1 C -0.000547 -0.040063 0.002173 -0.007663 2 H 0.000027 -0.001121 -0.000048 0.001524 3 C -0.001121 0.148788 -0.009393 -0.023418 4 H -0.000048 -0.009393 -0.000788 -0.002091 5 H 0.001524 -0.023418 -0.002091 0.002412 6 C -0.001121 -0.021659 0.000565 -0.000150 7 H 0.001524 -0.000150 -0.000044 0.000066 8 H -0.000048 0.000565 -0.000002 -0.000044 9 H -0.007270 0.005478 -0.000204 -0.000122 10 C -0.053272 -0.047611 0.005478 -0.008052 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377857 0.552865 -0.028095 -0.033089 13 H 0.616933 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092113 0.359563 0.375396 15 H -0.007270 0.359563 0.577365 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330030 4 H 0.144637 5 H 0.150901 6 C -0.330028 7 H 0.150902 8 H 0.144637 9 H 0.144637 10 C -0.330029 11 H 0.150901 12 C -0.045886 13 H 0.114867 14 C -0.330028 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034492 6 C -0.034489 10 C -0.034491 12 C 0.068981 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199727 2 H 0.009252 3 C 0.126313 4 H -0.001759 5 H -0.029317 6 C 0.126314 7 H -0.029317 8 H -0.001759 9 H -0.001760 10 C 0.126314 11 H -0.029317 12 C -0.199727 13 H 0.009252 14 C 0.126314 15 H -0.001759 16 H -0.029316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190475 2 H 0.000000 3 C 0.095237 4 H 0.000000 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.095237 11 H 0.000000 12 C -0.190475 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= -0.0004 XZ= -1.6705 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= -0.0004 XZ= -1.6705 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0119 YYYY= -319.8152 ZZZZ= -91.2951 XXXY= -0.0025 XXXZ= -10.2052 YYYX= -0.0005 YYYZ= -0.0005 ZZZX= -1.4145 ZZZY= -0.0001 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6276 XXYZ= -0.0001 YYXZ= -3.3161 ZZXY= -0.0001 N-N= 2.306287840480D+02 E-N=-1.003392760046D+03 KE= 2.321957676318D+02 Exact polarizability: 72.864 0.000 75.898 -6.017 0.000 53.231 Approx polarizability: 136.614 0.001 119.564 -14.515 -0.001 78.977 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 --- -565.5351 -0.0008 -0.0007 0.0008 21.8465 27.2503 Low frequencies --- 39.6947 194.4982 267.9686 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5351 194.4982 267.9355 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 5 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 9 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 10 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 11 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 14 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 16 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.6133 387.7317 439.3665 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 4 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 5 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 7 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 8 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 9 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 10 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 11 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9908 518.3551 780.3194 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2471 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 5 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 8 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 9 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 10 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 11 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 14 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.4983 828.5249 882.7227 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4188 0.0000 30.2613 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 4 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 5 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 7 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 8 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 9 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 10 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 11 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 12 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 14 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 15 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 16 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.5637 988.7923 990.0065 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1093 0.0000 18.9019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 4 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 5 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 6 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 7 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 8 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 9 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 10 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 11 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.1484 1036.7494 1053.4054 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 3 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 4 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 5 1 0.24 -0.23 0.03 -0.07 -0.04 0.01 0.19 0.01 0.02 6 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 7 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 8 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 9 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 10 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 11 1 -0.24 0.23 -0.03 -0.07 -0.04 0.01 -0.19 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 15 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 16 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0551 1127.1778 1127.5248 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 3 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 4 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 5 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 6 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 7 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 8 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 9 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 10 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 11 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 15 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 16 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8352 1260.0161 1271.6601 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 5 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 8 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 9 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 10 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 11 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 16 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1185 1301.6554 1439.5470 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 5 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 6 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 8 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 9 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 10 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 11 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 16 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5580 1549.5185 1550.5100 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 2 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 3 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 4 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 5 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 6 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 8 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 9 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 10 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 11 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 12 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0670 1609.5401 3127.8840 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 4 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 5 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 6 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 7 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 8 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 9 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 10 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 11 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 15 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 16 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3128.9186 3132.0886 3132.6201 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2924 52.7862 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 4 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 5 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 6 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 7 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 8 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 9 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 10 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 11 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 14 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 16 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.6728 3144.9535 3196.4107 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3289 6.7111 IR Inten -- 21.8233 0.0000 11.1855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 5 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 8 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 9 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 10 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3199.7266 3200.5418 3202.7678 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 5 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 8 1 0.11 -0.30 -0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 9 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.11 0.30 0.14 -0.11 0.30 0.14 -0.11 0.28 0.13 16 1 -0.05 -0.03 0.34 -0.05 -0.03 0.36 -0.05 -0.03 0.35 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 399.73583 443.32202 733.84859 X 0.99990 -0.00004 -0.01409 Y 0.00004 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11803 Rotational constants (GHZ): 4.51483 4.07095 2.45928 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.3 (Joules/Mol) 89.14036 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.70 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.61 1519.43 1621.76 1622.25 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.14 4523.04 4524.88 4598.92 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882945D-52 -52.054067 -119.858918 Total V=0 0.193283D+14 13.286194 30.592592 Vib (Bot) 0.234013D-64 -64.630760 -148.817824 Vib (Bot) 1 0.102731D+01 0.011701 0.026942 Vib (Bot) 2 0.722055D+00 -0.141430 -0.325653 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463780D+00 -0.333688 -0.768346 Vib (Bot) 5 0.393654D+00 -0.404886 -0.932284 Vib (Bot) 6 0.341363D+00 -0.466783 -1.074808 Vib (Bot) 7 0.311866D+00 -0.506032 -1.165182 Vib (V=0) 0.512272D+01 0.709501 1.633686 Vib (V=0) 1 0.164252D+01 0.215512 0.496234 Vib (V=0) 2 0.137827D+01 0.139335 0.320831 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118198D+01 0.072609 0.167188 Vib (V=0) 5 0.113637D+01 0.055519 0.127837 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110896 11.768273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001077 -0.000002214 0.000038940 2 1 0.000000451 -0.000001025 -0.000008986 3 6 0.000026907 0.000009570 -0.000010804 4 1 -0.000004622 -0.000002371 -0.000000005 5 1 -0.000000354 0.000002168 0.000005127 6 6 -0.000029380 -0.000002722 -0.000011230 7 1 -0.000000349 0.000002960 0.000005048 8 1 0.000005075 -0.000000083 -0.000000040 9 1 0.000004625 0.000002353 -0.000000003 10 6 -0.000027049 -0.000009522 0.000010766 11 1 0.000000334 -0.000002226 -0.000005047 12 6 -0.000000967 0.000002229 -0.000038945 13 1 -0.000000432 0.000001019 0.000008985 14 6 0.000029470 0.000002779 0.000011054 15 1 -0.000005137 0.000000119 0.000000073 16 1 0.000000351 -0.000003034 -0.000004933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038945 RMS 0.000012341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027163 RMS 0.000005318 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27648 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34981 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R14 R6 R9 R13 R7 1 -0.36277 0.36277 0.23093 -0.23093 0.23093 R17 R15 R10 R16 R8 1 -0.23093 -0.13743 0.13743 -0.13742 0.13742 Angle between quadratic step and forces= 75.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R7 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62078 0.00000 0.00000 0.00016 0.00016 4.62094 R10 4.48540 0.00000 0.00000 0.00013 0.00013 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 4.62078 0.00000 0.00000 0.00016 0.00016 4.62094 R14 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R15 4.48540 0.00000 0.00000 0.00013 0.00013 4.48553 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R22 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00004 -0.00004 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A18 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A22 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A23 1.54474 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A25 0.77014 0.00000 0.00000 -0.00002 -0.00002 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A29 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A30 1.61044 0.00000 0.00000 -0.00004 -0.00004 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80877 0.00000 0.00000 -0.00003 -0.00003 1.80874 A41 0.77014 0.00000 0.00000 -0.00002 -0.00002 0.77012 A42 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17159 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D2 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85559 D3 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D4 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D5 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D6 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D7 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D8 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D9 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D10 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D11 2.85564 0.00000 0.00000 -0.00004 -0.00004 2.85559 D12 0.39483 0.00000 0.00000 -0.00008 -0.00008 0.39475 D13 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D14 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D15 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D16 -0.72310 0.00000 0.00000 0.00009 0.00009 -0.72301 D17 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D18 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D19 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D20 1.57064 0.00000 0.00000 0.00005 0.00005 1.57068 D21 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D24 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D26 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D27 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D28 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D29 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D30 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D31 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D32 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00005 -0.00005 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72310 0.00000 0.00000 -0.00009 -0.00009 0.72301 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D41 -0.39483 0.00000 0.00000 0.00008 0.00008 -0.39475 D42 -2.85564 0.00000 0.00000 0.00004 0.00004 -2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.153660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R14 R(6,10) 1.9675 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,10) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,10) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(10,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6353 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9511 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2533 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9643 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,15) 129.4133 -DE/DX = 0.0 ! ! A8 A(1,3,16) 92.2716 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,15) 88.5077 -DE/DX = 0.0 ! ! A11 A(4,3,16) 86.7984 -DE/DX = 0.0 ! ! A12 A(5,3,15) 83.1891 -DE/DX = 0.0 ! ! A13 A(5,3,16) 124.4238 -DE/DX = 0.0 ! ! A14 A(15,3,16) 44.126 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9647 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2535 -DE/DX = 0.0 ! ! A17 A(1,6,9) 129.4129 -DE/DX = 0.0 ! ! A18 A(1,6,10) 103.6351 -DE/DX = 0.0 ! ! A19 A(1,6,11) 92.2713 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,6,9) 83.1887 -DE/DX = 0.0 ! ! A22 A(7,6,11) 124.4233 -DE/DX = 0.0 ! ! A23 A(8,6,9) 88.5074 -DE/DX = 0.0 ! ! A24 A(8,6,11) 86.7982 -DE/DX = 0.0 ! ! A25 A(9,6,11) 44.1259 -DE/DX = 0.0 ! ! A26 A(6,10,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,10,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,10,9) 86.7984 -DE/DX = 0.0 ! ! A29 A(7,10,11) 124.4238 -DE/DX = 0.0 ! ! A30 A(7,10,12) 92.2715 -DE/DX = 0.0 ! ! A31 A(8,10,9) 88.5077 -DE/DX = 0.0 ! ! A32 A(8,10,11) 83.1891 -DE/DX = 0.0 ! ! A33 A(8,10,12) 129.4133 -DE/DX = 0.0 ! ! A34 A(9,10,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(9,10,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,10,12) 117.9643 -DE/DX = 0.0 ! ! A37 A(10,12,13) 117.6355 -DE/DX = 0.0 ! ! A38 A(10,12,14) 119.9511 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6353 -DE/DX = 0.0 ! ! A40 A(3,14,12) 103.6351 -DE/DX = 0.0 ! ! A41 A(4,14,5) 44.1259 -DE/DX = 0.0 ! ! A42 A(4,14,12) 129.413 -DE/DX = 0.0 ! ! A43 A(4,14,15) 88.5074 -DE/DX = 0.0 ! ! A44 A(4,14,16) 83.1887 -DE/DX = 0.0 ! ! A45 A(5,14,12) 92.2713 -DE/DX = 0.0 ! ! A46 A(5,14,15) 86.7982 -DE/DX = 0.0 ! ! A47 A(5,14,16) 124.4232 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2535 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9647 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6229 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6155 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 91.1656 -DE/DX = 0.0 ! ! D5 D(2,1,3,16) 64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.5762 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 41.4312 -DE/DX = 0.0 ! ! D8 D(6,1,3,14) -65.1818 -DE/DX = 0.0 ! ! D9 D(6,1,3,15) -63.7877 -DE/DX = 0.0 ! ! D10 D(6,1,3,16) -89.9911 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 163.6159 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 22.6222 -DE/DX = 0.0 ! ! D13 D(2,1,6,9) -91.1657 -DE/DX = 0.0 ! ! D14 D(2,1,6,10) -89.7716 -DE/DX = 0.0 ! ! D15 D(2,1,6,11) -64.9625 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -41.4308 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.5755 -DE/DX = 0.0 ! ! D18 D(3,1,6,9) 63.7877 -DE/DX = 0.0 ! ! D19 D(3,1,6,10) 65.1817 -DE/DX = 0.0 ! ! D20 D(3,1,6,11) 89.9909 -DE/DX = 0.0 ! ! D21 D(1,3,14,12) 54.0215 -DE/DX = 0.0 ! ! D22 D(1,6,10,12) -54.0215 -DE/DX = 0.0 ! ! D23 D(6,10,12,13) -89.7715 -DE/DX = 0.0 ! ! D24 D(6,10,12,14) 65.1819 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) -64.9622 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) 89.9911 -DE/DX = 0.0 ! ! D27 D(8,10,12,13) -91.1656 -DE/DX = 0.0 ! ! D28 D(8,10,12,14) 63.7878 -DE/DX = 0.0 ! ! D29 D(9,10,12,13) 22.6229 -DE/DX = 0.0 ! ! D30 D(9,10,12,14) 177.5762 -DE/DX = 0.0 ! ! D31 D(11,10,12,13) 163.6155 -DE/DX = 0.0 ! ! D32 D(11,10,12,14) -41.4311 -DE/DX = 0.0 ! ! D33 D(10,12,14,3) -65.1817 -DE/DX = 0.0 ! ! D34 D(10,12,14,4) -63.7877 -DE/DX = 0.0 ! ! D35 D(10,12,14,5) -89.9909 -DE/DX = 0.0 ! ! D36 D(10,12,14,15) -177.5756 -DE/DX = 0.0 ! ! D37 D(10,12,14,16) 41.4307 -DE/DX = 0.0 ! ! D38 D(13,12,14,3) 89.7717 -DE/DX = 0.0 ! ! D39 D(13,12,14,4) 91.1657 -DE/DX = 0.0 ! ! D40 D(13,12,14,5) 64.9625 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6222 -DE/DX = 0.0 ! ! 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