Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38446/Gau-11416.inp -scrdir=/home/scan-user-1/run/38446/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 11417. 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 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156138.cx1/rwf --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 H 8 B10 6 A9 4 D8 0 C 8 B11 6 A10 4 D9 0 C 12 B12 8 A11 6 D10 0 H 12 B13 8 A12 6 D11 0 H 13 B14 12 A13 8 D12 0 H 13 B15 12 A14 8 D13 0 Variables: B1 1.08755 B2 1.08825 B3 1.42177 B4 1.08892 B5 1.37532 B6 1.08892 B7 1.42182 B8 1.08826 B9 1.08756 B10 2.49723 B11 2.1187 B12 1.43572 B13 1.08628 B14 1.08627 B15 1.08795 A1 112.94691 A2 118.32412 A3 118.76673 A4 121.06452 A5 119.03905 A6 121.06101 A7 118.27281 A8 118.31604 A9 129.57431 A10 104.29708 A11 109.39403 A12 97.52234 A13 117.66512 A14 117.40581 D1 -144.35934 D2 147.96282 D3 -44.30744 D4 -167.69877 D5 -0.01149 D6 -173.25192 D7 44.33041 D8 -51.66367 D9 -56.41824 D10 49.16832 D11 -73.70814 D12 -109.93375 D13 109.14217 The following ModRedundant input section has been read: B 8 12 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.0882 estimate D2E/DX2 ! ! R3 R(1,4) 1.4218 estimate D2E/DX2 ! ! R4 R(1,13) 2.1198 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.505 estimate D2E/DX2 ! ! R6 R(1,16) 2.4981 estimate D2E/DX2 ! ! R7 R(2,13) 2.4224 estimate D2E/DX2 ! ! R8 R(3,13) 2.6298 estimate D2E/DX2 ! ! R9 R(4,5) 1.0889 estimate D2E/DX2 ! ! R10 R(4,6) 1.3753 estimate D2E/DX2 ! ! R11 R(6,7) 1.0889 estimate D2E/DX2 ! ! R12 R(6,8) 1.4218 estimate D2E/DX2 ! ! R13 R(8,9) 1.0883 estimate D2E/DX2 ! ! R14 R(8,10) 1.0876 estimate D2E/DX2 ! ! R15 R(8,11) 2.4972 estimate D2E/DX2 ! ! R16 R(8,12) 2.1187 calc D2E/DXDY, step= 0.0026 ! ! R17 R(8,14) 2.5043 estimate D2E/DX2 ! ! R18 R(9,12) 2.6287 estimate D2E/DX2 ! ! R19 R(10,12) 2.4218 estimate D2E/DX2 ! ! R20 R(11,12) 1.088 estimate D2E/DX2 ! ! R21 R(12,13) 1.4357 estimate D2E/DX2 ! ! R22 R(12,14) 1.0863 estimate D2E/DX2 ! ! R23 R(13,15) 1.0863 estimate D2E/DX2 ! ! R24 R(13,16) 1.088 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.9469 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.3241 estimate D2E/DX2 ! ! A3 A(2,1,15) 117.0453 estimate D2E/DX2 ! ! A4 A(2,1,16) 76.5973 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.2811 estimate D2E/DX2 ! ! A6 A(3,1,15) 89.1435 estimate D2E/DX2 ! ! A7 A(3,1,16) 93.1055 estimate D2E/DX2 ! ! A8 A(4,1,13) 104.2776 estimate D2E/DX2 ! ! A9 A(4,1,15) 96.0829 estimate D2E/DX2 ! ! A10 A(4,1,16) 129.543 estimate D2E/DX2 ! ! A11 A(15,1,16) 42.5885 estimate D2E/DX2 ! ! A12 A(1,4,5) 118.7667 estimate D2E/DX2 ! ! A13 A(1,4,6) 121.0645 estimate D2E/DX2 ! ! A14 A(5,4,6) 119.0384 estimate D2E/DX2 ! ! A15 A(4,6,7) 119.0391 estimate D2E/DX2 ! ! A16 A(4,6,8) 121.061 estimate D2E/DX2 ! ! A17 A(7,6,8) 118.7677 estimate D2E/DX2 ! ! A18 A(6,8,9) 118.2728 estimate D2E/DX2 ! ! A19 A(6,8,10) 118.316 estimate D2E/DX2 ! ! A20 A(6,8,11) 129.5743 estimate D2E/DX2 ! ! A21 A(6,8,12) 104.2971 estimate D2E/DX2 ! ! A22 A(6,8,14) 96.0875 estimate D2E/DX2 ! ! A23 A(9,8,10) 112.9387 estimate D2E/DX2 ! ! A24 A(9,8,11) 93.0852 estimate D2E/DX2 ! ! A25 A(9,8,14) 89.1422 estimate D2E/DX2 ! ! A26 A(10,8,11) 76.6247 estimate D2E/DX2 ! ! A27 A(10,8,14) 117.0796 estimate D2E/DX2 ! ! A28 A(11,8,14) 42.6008 estimate D2E/DX2 ! ! A29 A(8,12,13) 109.394 estimate D2E/DX2 ! ! A30 A(9,12,10) 41.8412 estimate D2E/DX2 ! ! A31 A(9,12,11) 86.1814 estimate D2E/DX2 ! ! A32 A(9,12,13) 132.7627 estimate D2E/DX2 ! ! A33 A(9,12,14) 82.7971 estimate D2E/DX2 ! ! A34 A(10,12,11) 80.3173 estimate D2E/DX2 ! ! A35 A(10,12,13) 99.0962 estimate D2E/DX2 ! ! A36 A(10,12,14) 123.3029 estimate D2E/DX2 ! ! A37 A(11,12,13) 117.3958 estimate D2E/DX2 ! ! A38 A(11,12,14) 113.3623 estimate D2E/DX2 ! ! A39 A(13,12,14) 117.6552 estimate D2E/DX2 ! ! A40 A(1,13,12) 109.3761 estimate D2E/DX2 ! ! A41 A(2,13,3) 41.8273 estimate D2E/DX2 ! ! A42 A(2,13,12) 99.0943 estimate D2E/DX2 ! ! A43 A(2,13,15) 123.2752 estimate D2E/DX2 ! ! A44 A(2,13,16) 80.3056 estimate D2E/DX2 ! ! A45 A(3,13,12) 132.7324 estimate D2E/DX2 ! ! A46 A(3,13,15) 82.7785 estimate D2E/DX2 ! ! A47 A(3,13,16) 86.1904 estimate D2E/DX2 ! ! A48 A(12,13,15) 117.6651 estimate D2E/DX2 ! ! A49 A(12,13,16) 117.4058 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.3709 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 147.9628 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -44.3074 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 5.5033 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 173.233 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -111.3274 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 56.4023 estimate D2E/DX2 ! ! D7 D(15,1,4,5) -86.8044 estimate D2E/DX2 ! ! D8 D(15,1,4,6) 80.9253 estimate D2E/DX2 ! ! D9 D(16,1,4,5) -116.0952 estimate D2E/DX2 ! ! D10 D(16,1,4,6) 51.6346 estimate D2E/DX2 ! ! D11 D(4,1,13,12) -49.1364 estimate D2E/DX2 ! ! D12 D(1,4,6,7) -167.6988 estimate D2E/DX2 ! ! D13 D(1,4,6,8) -0.0115 estimate D2E/DX2 ! ! D14 D(5,4,6,7) -0.0017 estimate D2E/DX2 ! ! D15 D(5,4,6,8) 167.6856 estimate D2E/DX2 ! ! D16 D(4,6,8,9) -173.2519 estimate D2E/DX2 ! ! D17 D(4,6,8,10) 44.3304 estimate D2E/DX2 ! ! D18 D(4,6,8,11) -51.6637 estimate D2E/DX2 ! ! D19 D(4,6,8,12) -56.4182 estimate D2E/DX2 ! ! D20 D(4,6,8,14) -80.9443 estimate D2E/DX2 ! ! D21 D(7,6,8,9) -5.532 estimate D2E/DX2 ! ! D22 D(7,6,8,10) -147.9497 estimate D2E/DX2 ! ! D23 D(7,6,8,11) 116.0563 estimate D2E/DX2 ! ! D24 D(7,6,8,12) 111.3017 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 86.7756 estimate D2E/DX2 ! ! D26 D(6,8,12,13) 49.1683 estimate D2E/DX2 ! ! D27 D(8,12,13,1) -0.0164 estimate D2E/DX2 ! ! D28 D(8,12,13,2) 25.4057 estimate D2E/DX2 ! ! D29 D(8,12,13,3) -3.0116 estimate D2E/DX2 ! ! D30 D(8,12,13,15) -109.9337 estimate D2E/DX2 ! ! D31 D(8,12,13,16) 109.1422 estimate D2E/DX2 ! ! D32 D(9,12,13,1) 2.9655 estimate D2E/DX2 ! ! D33 D(9,12,13,2) 28.3876 estimate D2E/DX2 ! ! D34 D(9,12,13,3) -0.0297 estimate D2E/DX2 ! ! D35 D(9,12,13,15) -106.9519 estimate D2E/DX2 ! ! D36 D(9,12,13,16) 112.1241 estimate D2E/DX2 ! ! D37 D(10,12,13,1) -25.4401 estimate D2E/DX2 ! ! D38 D(10,12,13,2) -0.0179 estimate D2E/DX2 ! ! D39 D(10,12,13,3) -28.4353 estimate D2E/DX2 ! ! D40 D(10,12,13,15) -135.3574 estimate D2E/DX2 ! ! D41 D(10,12,13,16) 83.7185 estimate D2E/DX2 ! ! D42 D(11,12,13,1) -109.1897 estimate D2E/DX2 ! ! D43 D(11,12,13,2) -83.7676 estimate D2E/DX2 ! ! D44 D(11,12,13,3) -112.1849 estimate D2E/DX2 ! ! D45 D(11,12,13,15) 140.893 estimate D2E/DX2 ! ! D46 D(11,12,13,16) -0.0311 estimate D2E/DX2 ! ! D47 D(14,12,13,1) 109.9313 estimate D2E/DX2 ! ! D48 D(14,12,13,2) 135.3534 estimate D2E/DX2 ! ! D49 D(14,12,13,3) 106.9361 estimate D2E/DX2 ! ! D50 D(14,12,13,15) 0.0139 estimate D2E/DX2 ! ! D51 D(14,12,13,16) -140.9101 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.087551 3 1 0 1.002131 0.000000 -0.424284 4 6 0 -1.017120 0.729279 -0.674571 5 1 0 -0.784959 1.185875 -1.635491 6 6 0 -2.329381 0.657607 -0.269172 7 1 0 -3.105867 1.059135 -0.918468 8 6 0 -2.712224 -0.148381 0.837806 9 1 0 -3.773451 -0.260749 1.051057 10 1 0 -2.100538 -0.114773 1.736418 11 1 0 -2.227352 -2.554688 1.296899 12 6 0 -2.024996 -2.088426 0.334964 13 6 0 -0.655007 -2.014151 -0.088018 14 1 0 -2.773943 -2.313627 -0.418939 15 1 0 -0.441573 -2.186928 -1.139007 16 1 0 0.098193 -2.428097 0.579049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087551 0.000000 3 H 1.088248 1.813812 0.000000 4 C 1.421769 2.161355 2.161450 0.000000 5 H 2.167324 3.072039 2.463131 1.088920 0.000000 6 C 2.435347 2.774736 3.399335 1.375323 2.128646 7 H 3.407603 3.846074 4.271022 2.128650 2.432446 8 C 2.842551 2.727737 3.925726 2.435354 3.407608 9 H 3.925766 3.782625 5.005078 3.399310 4.270989 10 H 2.727742 2.201467 3.782639 2.774722 3.846063 11 H 3.628977 3.395784 4.463010 4.016938 4.967013 12 C 2.928196 3.004749 3.755194 3.158233 4.017640 13 C 2.119808 2.422355 2.629826 2.828706 3.556927 14 H 3.636364 3.913712 4.428503 3.522932 4.205065 15 H 2.504991 3.152016 2.716204 3.008524 3.426399 16 H 2.498118 2.482715 2.778388 3.575543 4.329543 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421825 2.167382 0.000000 9 H 2.161416 2.463086 1.088258 0.000000 10 H 2.161326 3.071997 1.087563 1.813744 0.000000 11 H 3.575167 4.328897 2.497234 2.777232 2.482427 12 C 2.828131 3.556193 2.118704 2.628742 2.421794 13 C 3.158264 4.017642 2.927523 3.754545 3.004291 14 H 3.008038 3.425671 2.504297 2.715550 3.151825 15 H 3.523040 4.205237 3.635838 4.428088 3.913318 16 H 4.016735 4.966824 3.628017 4.462041 3.394906 11 12 13 14 15 11 H 0.000000 12 C 1.087964 0.000000 13 C 2.163896 1.435723 0.000000 14 H 1.816858 1.086282 2.165430 0.000000 15 H 3.042679 2.165531 1.086271 2.444280 0.000000 16 H 2.437107 2.163997 1.087952 3.042737 1.816928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371634 -1.421122 0.476799 2 1 0 0.159705 -1.100879 1.494295 3 1 0 0.341818 -2.502390 0.357407 4 6 0 1.327862 -0.686353 -0.276307 5 1 0 1.933954 -1.214169 -1.011025 6 6 0 1.326336 0.688969 -0.276178 7 1 0 1.931271 1.218276 -1.010772 8 6 0 0.368256 1.421427 0.476931 9 1 0 0.336340 2.502685 0.357906 10 1 0 0.157227 1.100587 1.494439 11 1 0 -2.120304 1.216747 0.513724 12 6 0 -1.501251 0.716582 -0.228081 13 6 0 -1.500243 -0.719141 -0.228102 14 1 0 -1.489698 1.220802 -1.190181 15 1 0 -1.487749 -1.223477 -1.190117 16 1 0 -2.118127 -1.220359 0.513949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961952 3.6198407 2.3273079 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 225.3502548078 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551054553 A.U. after 12 cycles Convg = 0.8754D-08 -V/T = 2.0111 ********************************************************************** 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 -- -10.18934 -10.18932 -10.18845 -10.18804 -10.17339 Alpha occ. eigenvalues -- -10.17275 -0.79930 -0.73494 -0.70494 -0.61821 Alpha occ. eigenvalues -- -0.57725 -0.51069 -0.48190 -0.45557 -0.41268 Alpha occ. eigenvalues -- -0.39521 -0.39319 -0.36044 -0.35544 -0.33555 Alpha occ. eigenvalues -- -0.33363 -0.23048 -0.21697 Alpha virt. eigenvalues -- 0.00803 0.01476 0.09769 0.11367 0.13419 Alpha virt. eigenvalues -- 0.14150 0.14860 0.15125 0.17576 0.20334 Alpha virt. eigenvalues -- 0.20674 0.23980 0.25029 0.27626 0.30406 Alpha virt. eigenvalues -- 0.37000 0.41152 0.47942 0.49826 0.52277 Alpha virt. eigenvalues -- 0.55801 0.58012 0.58560 0.61593 0.62167 Alpha virt. eigenvalues -- 0.64041 0.66217 0.68054 0.69455 0.74191 Alpha virt. eigenvalues -- 0.74875 0.81406 0.83202 0.85781 0.86208 Alpha virt. eigenvalues -- 0.86682 0.88025 0.89249 0.93790 0.94885 Alpha virt. eigenvalues -- 0.96076 0.98052 0.98816 1.03561 1.08117 Alpha virt. eigenvalues -- 1.13870 1.15094 1.24353 1.30841 1.39610 Alpha virt. eigenvalues -- 1.40266 1.49079 1.53452 1.60883 1.62259 Alpha virt. eigenvalues -- 1.74859 1.77903 1.83588 1.91358 1.92001 Alpha virt. eigenvalues -- 1.97930 2.01672 2.02966 2.04314 2.06474 Alpha virt. eigenvalues -- 2.09197 2.16105 2.18528 2.19205 2.24434 Alpha virt. eigenvalues -- 2.25676 2.28632 2.39724 2.48862 2.57986 Alpha virt. eigenvalues -- 2.58228 2.60539 2.61293 2.66748 2.85622 Alpha virt. eigenvalues -- 3.02168 4.11259 4.22545 4.27825 4.28757 Alpha virt. eigenvalues -- 4.44690 4.55299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091032 0.369772 0.361814 0.496545 -0.059342 -0.045279 2 H 0.369772 0.570085 -0.041473 -0.030611 0.004982 -0.012419 3 H 0.361814 -0.041473 0.578803 -0.028453 -0.006706 0.005673 4 C 0.496545 -0.030611 -0.028453 4.808700 0.370298 0.609514 5 H -0.059342 0.004982 -0.006706 0.370298 0.615428 -0.044767 6 C -0.045279 -0.012419 0.005673 0.609514 -0.044767 4.808893 7 H 0.006601 -0.000046 -0.000151 -0.044759 -0.008677 0.370300 8 C -0.031442 0.005094 0.000491 -0.045274 0.006601 0.496493 9 H 0.000492 -0.000079 -0.000011 0.005674 -0.000151 -0.028458 10 H 0.005093 0.005605 -0.000079 -0.012419 -0.000046 -0.030607 11 H 0.001296 0.000514 -0.000040 0.000680 0.000007 0.000675 12 C -0.018239 -0.006362 0.001284 -0.026039 -0.000121 -0.017120 13 C 0.181631 -0.019890 -0.009739 -0.017053 0.001419 -0.026069 14 H 0.001173 0.000004 -0.000041 0.000932 0.000006 -0.002879 15 H -0.013445 0.001405 -0.000820 -0.002873 0.000308 0.000933 16 H -0.013284 -0.002306 0.000538 0.000672 -0.000056 0.000680 7 8 9 10 11 12 1 C 0.006601 -0.031442 0.000492 0.005093 0.001296 -0.018239 2 H -0.000046 0.005094 -0.000079 0.005605 0.000514 -0.006362 3 H -0.000151 0.000491 -0.000011 -0.000079 -0.000040 0.001284 4 C -0.044759 -0.045274 0.005674 -0.012419 0.000680 -0.026039 5 H -0.008677 0.006601 -0.000151 -0.000046 0.000007 -0.000121 6 C 0.370300 0.496493 -0.028458 -0.030607 0.000675 -0.017120 7 H 0.615419 -0.059339 -0.006708 0.004982 -0.000056 0.001419 8 C -0.059339 5.091010 0.361800 0.369775 -0.013319 0.181780 9 H -0.006708 0.361800 0.578845 -0.041471 0.000538 -0.009766 10 H 0.004982 0.369775 -0.041471 0.570127 -0.002312 -0.019937 11 H -0.000056 -0.013319 0.000538 -0.002312 0.575420 0.372259 12 C 0.001419 0.181780 -0.009766 -0.019937 0.372259 5.046137 13 C -0.000121 -0.018279 0.001288 -0.006373 -0.037243 0.481022 14 H 0.000309 -0.013485 -0.000823 0.001410 -0.040780 0.380079 15 H 0.000006 0.001174 -0.000041 0.000003 0.004654 -0.035075 16 H 0.000007 0.001296 -0.000041 0.000516 -0.008177 -0.037249 13 14 15 16 1 C 0.181631 0.001173 -0.013445 -0.013284 2 H -0.019890 0.000004 0.001405 -0.002306 3 H -0.009739 -0.000041 -0.000820 0.000538 4 C -0.017053 0.000932 -0.002873 0.000672 5 H 0.001419 0.000006 0.000308 -0.000056 6 C -0.026069 -0.002879 0.000933 0.000680 7 H -0.000121 0.000309 0.000006 0.000007 8 C -0.018279 -0.013485 0.001174 0.001296 9 H 0.001288 -0.000823 -0.000041 -0.000041 10 H -0.006373 0.001410 0.000003 0.000516 11 H -0.037243 -0.040780 0.004654 -0.008177 12 C 0.481022 0.380079 -0.035075 -0.037249 13 C 5.046224 -0.035075 0.380081 0.372269 14 H -0.035075 0.560016 -0.008197 0.004655 15 H 0.380081 -0.008197 0.559970 -0.040782 16 H 0.372269 0.004655 -0.040782 0.575393 Mulliken atomic charges: 1 1 C -0.334417 2 H 0.155727 3 H 0.138912 4 C -0.085535 5 H 0.120815 6 C -0.085564 7 H 0.120812 8 C -0.334378 9 H 0.138911 10 H 0.155732 11 H 0.145885 12 C -0.294073 13 C -0.294091 14 H 0.152696 15 H 0.152698 16 H 0.145870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039778 4 C 0.035280 6 C 0.035247 8 C -0.039735 12 C 0.004508 13 C 0.004478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 602.7111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5110 Y= -0.0001 Z= -0.0130 Tot= 0.5112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5313 YY= -36.1047 ZZ= -36.9960 XY= -0.0040 XZ= -1.9759 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9873 YY= 1.4393 ZZ= 0.5480 XY= -0.0040 XZ= -1.9759 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7036 YYY= -0.0009 ZZZ= 0.4947 XYY= -0.0746 XXY= -0.0015 XXZ= -2.2995 XZZ= -1.1513 YZZ= -0.0016 YYZ= -1.2436 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0055 YYYY= -315.1158 ZZZZ= -101.3869 XXXY= -0.0199 XXXZ= -14.8932 YYYX= -0.0170 YYYZ= -0.0082 ZZZX= -1.0594 ZZZY= -0.0019 XXYY= -118.7787 XXZZ= -80.1327 YYZZ= -71.7396 XXYZ= -0.0059 YYXZ= -3.4539 ZZXY= 0.0015 N-N= 2.253502548078D+02 E-N=-9.926933578890D+02 KE= 2.319703056102D+02 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 -0.008156641 -0.025010219 -0.001128426 2 1 -0.000015294 0.000011447 0.000002565 3 1 0.000003418 0.000015183 -0.000007030 4 6 0.000076929 -0.000006548 0.000023540 5 1 -0.000001190 0.000002736 -0.000010287 6 6 -0.000049204 -0.000013386 0.000062119 7 1 -0.000005073 0.000002185 -0.000009129 8 6 0.008534315 -0.024094128 -0.006286939 9 1 -0.000008270 0.000014164 -0.000003750 10 1 0.000012289 0.000013233 -0.000006653 11 1 -0.000004219 -0.000039357 -0.000003727 12 6 -0.008456191 0.024087550 0.006251697 13 6 0.008072936 0.024996862 0.001141144 14 1 -0.000021267 0.000029370 -0.000004361 15 1 0.000011937 0.000030468 -0.000014212 16 1 0.000005524 -0.000039562 -0.000006552 ------------------------------------------------------------------- Cartesian Forces: Max 0.025010219 RMS 0.007594325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009146719 RMS 0.001962352 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018008 RMS(Int)= 0.00036877 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000160 -0.000446 0.000071 2 1 0 -0.000050 -0.000149 1.087696 3 1 0 1.002189 -0.000084 -0.424333 4 6 0 -1.017278 0.728952 -0.674474 5 1 0 -0.785005 1.185532 -1.635375 6 6 0 -2.329516 0.657516 -0.269169 7 1 0 -3.105946 1.059059 -0.918523 8 6 0 -2.712276 -0.148283 0.837831 9 1 0 -3.773478 -0.260667 1.051145 10 1 0 -2.100535 -0.114626 1.736438 11 1 0 -2.227223 -2.554537 1.296809 12 6 0 -2.024885 -2.088163 0.334884 13 6 0 -0.654835 -2.013807 -0.088098 14 1 0 -2.773853 -2.313375 -0.419052 15 1 0 -0.441540 -2.186758 -1.139229 16 1 0 0.098303 -2.428087 0.579172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087625 0.000000 3 H 1.088495 1.814032 0.000000 4 C 1.421816 2.161385 2.161552 0.000000 5 H 2.167305 3.071988 2.463001 1.088920 0.000000 6 C 2.435427 2.774891 3.399525 1.375261 2.128575 7 H 3.407679 3.846223 4.271157 2.128630 2.432414 8 C 2.842407 2.727737 3.925847 2.435083 3.407372 9 H 3.925608 3.782587 5.005190 3.399080 4.270814 10 H 2.727560 2.201365 3.782716 2.774449 3.845797 11 H 3.628322 3.395427 4.462808 4.016368 4.966468 12 C 2.927486 3.004411 3.754951 3.157564 4.017002 13 C 2.118961 2.421994 2.629422 2.828061 3.556232 14 H 3.635750 3.913475 4.428299 3.522293 4.204439 15 H 2.504552 3.152042 2.716058 3.008128 3.425853 16 H 2.497698 2.482570 2.778350 3.575338 4.329284 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421713 2.167356 0.000000 9 H 2.161323 2.463101 1.088247 0.000000 10 H 2.161272 3.072004 1.087592 1.813751 0.000000 11 H 3.574917 4.328732 2.497197 2.777245 2.482436 12 C 2.827797 3.555943 2.118631 2.628754 2.421761 13 C 3.158055 4.017469 2.927557 3.754638 3.004308 14 H 3.007672 3.425356 2.504230 2.715573 3.151823 15 H 3.522975 4.205127 3.635985 4.428247 3.913497 16 H 4.016832 4.966940 3.628191 4.462192 3.395034 11 12 13 14 15 11 H 0.000000 12 C 1.088000 0.000000 13 C 2.163969 1.435785 0.000000 14 H 1.816904 1.086321 2.165527 0.000000 15 H 3.042730 2.165574 1.086408 2.444253 0.000000 16 H 2.437019 2.164059 1.088161 3.042842 1.817299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369386 1.421406 0.476796 2 1 0 -0.158080 1.100958 1.494436 3 1 0 -0.338549 2.502901 0.357466 4 6 0 -1.326695 0.687882 -0.276240 5 1 0 -1.932116 1.216595 -1.010866 6 6 0 -1.327167 -0.687379 -0.276188 7 1 0 -1.932829 -1.215819 -1.010806 8 6 0 -0.370156 -1.421000 0.476937 9 1 0 -0.339592 -2.502289 0.357936 10 1 0 -0.158713 -1.100407 1.494468 11 1 0 2.118611 -1.219283 0.513575 12 6 0 1.500052 -0.718318 -0.228155 13 6 0 1.500801 0.717467 -0.228092 14 1 0 1.487814 -1.222501 -1.190310 15 1 0 1.489031 1.221752 -1.190299 16 1 0 2.119716 1.217736 0.514047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963432 3.6208608 2.3277930 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 225.3616979532 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551100213 A.U. after 14 cycles Convg = 0.4615D-08 -V/T = 2.0111 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 -0.008027167 -0.025061265 -0.001136181 2 1 -0.000005056 0.000017790 -0.000039341 3 1 -0.000145105 0.000002741 0.000061756 4 6 0.000080658 0.000053324 -0.000032757 5 1 -0.000000700 0.000006305 -0.000011522 6 6 -0.000000527 0.000035682 -0.000008972 7 1 -0.000004122 0.000007079 -0.000005066 8 6 0.008525893 -0.024207019 -0.006199710 9 1 -0.000015236 0.000007602 0.000001262 10 1 -0.000001366 0.000024400 -0.000017731 11 1 0.000001809 -0.000040436 -0.000029589 12 6 -0.008540340 0.024099451 0.006287975 13 6 0.008197654 0.024997613 0.001147222 14 1 0.000000607 0.000025989 0.000013227 15 1 0.000012128 0.000029031 0.000081926 16 1 -0.000079131 0.000001712 -0.000112497 ------------------------------------------------------------------- Cartesian Forces: Max 0.025061265 RMS 0.007607053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009159776 RMS 0.001960353 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018010 RMS(Int)= 0.00036876 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000047 0.000103 -0.000005 2 1 0 -0.000005 0.000146 1.087574 3 1 0 1.002195 0.000087 -0.424224 4 6 0 -1.016999 0.729202 -0.674647 5 1 0 -0.784917 1.185806 -1.635584 6 6 0 -2.329164 0.657300 -0.269191 7 1 0 -3.105729 1.058802 -0.918408 8 6 0 -2.712009 -0.148807 0.837761 9 1 0 -3.773517 -0.260840 1.051047 10 1 0 -2.100400 -0.114912 1.736505 11 1 0 -2.227374 -2.554685 1.297063 12 6 0 -2.025216 -2.088103 0.335006 13 6 0 -0.655170 -2.013903 -0.088014 14 1 0 -2.774112 -2.313468 -0.419099 15 1 0 -0.441736 -2.186689 -1.139042 16 1 0 0.098021 -2.427963 0.579051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087579 0.000000 3 H 1.088237 1.813819 0.000000 4 C 1.421657 2.161301 2.161357 0.000000 5 H 2.167297 3.072046 2.463147 1.088920 0.000000 6 C 2.435076 2.774463 3.399105 1.375261 2.128626 7 H 3.407368 3.845808 4.270847 2.128580 2.432414 8 C 2.842407 2.727555 3.925568 2.435434 3.407684 9 H 3.925887 3.782703 5.005190 3.399499 4.271123 10 H 2.727742 2.201365 3.782601 2.774877 3.846212 11 H 3.629151 3.395912 4.463160 4.017034 4.967129 12 C 2.928230 3.004767 3.755287 3.158023 4.017468 13 C 2.119735 2.422322 2.629838 2.828372 3.556677 14 H 3.636511 3.913891 4.428663 3.522867 4.204955 15 H 2.504923 3.152014 2.716227 3.008158 3.426084 16 H 2.498081 2.482724 2.778401 3.575293 4.329378 6 7 8 9 10 6 C 0.000000 7 H 1.088917 0.000000 8 C 1.421872 2.167364 0.000000 9 H 2.161519 2.462955 1.088504 0.000000 10 H 2.161356 3.071946 1.087637 1.813965 0.000000 11 H 3.574963 4.328638 2.496814 2.777194 2.482282 12 C 2.827485 3.555497 2.117857 2.628338 2.421433 13 C 3.157596 4.017003 2.926813 3.754302 3.003952 14 H 3.007642 3.425125 2.503859 2.715404 3.151851 15 H 3.522400 4.204611 3.635225 4.427883 3.913081 16 H 4.016166 4.966279 3.627362 4.461839 3.394549 11 12 13 14 15 11 H 0.000000 12 C 1.088173 0.000000 13 C 2.163957 1.435785 0.000000 14 H 1.817229 1.086420 2.165473 0.000000 15 H 3.042784 2.165629 1.086310 2.444253 0.000000 16 H 2.437019 2.164071 1.087988 3.042789 1.816974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373538 -1.420689 0.476805 2 1 0 0.161195 -1.100696 1.494324 3 1 0 0.345078 -2.501986 0.357437 4 6 0 1.328692 -0.684756 -0.276317 5 1 0 1.935511 -1.211702 -1.011060 6 6 0 1.325163 0.690500 -0.276111 7 1 0 1.929424 1.220705 -1.010613 8 6 0 0.366003 1.421708 0.476928 9 1 0 0.333062 2.503190 0.357966 10 1 0 0.155599 1.100663 1.494580 11 1 0 -2.121892 1.214115 0.513822 12 6 0 -1.501809 0.714903 -0.228071 13 6 0 -1.499039 -0.720879 -0.228176 14 1 0 -1.490981 1.219070 -1.190363 15 1 0 -1.485858 -1.225177 -1.190246 16 1 0 -2.116426 -1.222898 0.513800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963458 3.6208587 2.3277928 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 225.3616976704 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551100215 A.U. after 14 cycles Convg = 0.4617D-08 -V/T = 2.0111 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 -0.008089268 -0.025119055 -0.001064573 2 1 -0.000011411 0.000023592 -0.000013917 3 1 0.000012601 0.000009500 -0.000007017 4 6 -0.000007919 0.000035172 -0.000006355 5 1 -0.000000162 0.000007633 -0.000006242 6 6 -0.000089901 0.000044044 0.000019466 7 1 -0.000006520 0.000005643 -0.000009755 8 6 0.008428657 -0.024158099 -0.006221963 9 1 0.000153563 0.000018636 -0.000030845 10 1 -0.000020393 0.000017224 -0.000035355 11 1 0.000001630 0.000006871 -0.000137625 12 6 -0.008555281 0.024076186 0.006326845 13 6 0.008161283 0.025018308 0.001124151 14 1 0.000032795 0.000030887 0.000075210 15 1 0.000004182 0.000025483 0.000012532 16 1 -0.000013857 -0.000042025 -0.000024557 ------------------------------------------------------------------- Cartesian Forces: Max 0.025119055 RMS 0.007607077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009160915 RMS 0.001960362 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 -- first step. ITU= 0 Eigenvalues --- -0.01995 0.00427 0.01865 0.01944 0.02058 Eigenvalues --- 0.02527 0.03599 0.03731 0.03927 0.04306 Eigenvalues --- 0.04785 0.05175 0.05506 0.06012 0.06068 Eigenvalues --- 0.09230 0.09407 0.12555 0.12765 0.12903 Eigenvalues --- 0.13753 0.14258 0.14539 0.14821 0.15711 Eigenvalues --- 0.16028 0.17053 0.19286 0.27071 0.27175 Eigenvalues --- 0.29272 0.29571 0.29705 0.30369 0.31309 Eigenvalues --- 0.31470 0.34938 0.34939 0.37413 0.39092 Eigenvalues --- 0.42600 0.48151 Eigenvectors required to have negative eigenvalues: R4 R16 R8 R18 R5 1 -0.39349 -0.39109 -0.24909 -0.24595 -0.22825 R17 R6 R15 R7 R19 1 -0.22303 -0.21958 -0.21669 -0.15870 -0.15301 RFO step: Lambda0=1.294160201D-02 Lambda=-4.62725790D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01471845 RMS(Int)= 0.00036910 Iteration 2 RMS(Cart)= 0.00027349 RMS(Int)= 0.00022958 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00102 0.00000 -0.00275 -0.00252 2.05265 R2 2.05649 0.00235 0.00000 -0.00101 -0.00098 2.05551 R3 2.68675 -0.00067 0.00000 -0.02330 -0.02333 2.66343 R4 4.00586 -0.00915 0.00000 0.13433 0.13435 4.14020 R5 4.73375 -0.00505 0.00000 0.07253 0.07267 4.80642 R6 4.72076 -0.00454 0.00000 0.07277 0.07274 4.79350 R7 4.57759 -0.00392 0.00000 0.04813 0.04790 4.62549 R8 4.96965 -0.00389 0.00000 0.09594 0.09592 5.06557 R9 2.05776 0.00001 0.00000 -0.00030 -0.00030 2.05746 R10 2.59898 -0.00119 0.00000 0.01261 0.01257 2.61156 R11 2.05776 0.00001 0.00000 -0.00031 -0.00031 2.05745 R12 2.68686 -0.00067 0.00000 -0.02279 -0.02281 2.66404 R13 2.05651 0.00235 0.00000 -0.00086 -0.00083 2.05568 R14 2.05520 0.00102 0.00000 -0.00276 -0.00253 2.05266 R15 4.71909 -0.00454 0.00000 0.06548 0.06544 4.78453 R16 4.00377 -0.00915 0.00000 0.12426 0.12428 4.12805 R17 4.73244 -0.00505 0.00000 0.06429 0.06442 4.79686 R18 4.96760 -0.00389 0.00000 0.08776 0.08773 5.05533 R19 4.57653 -0.00392 0.00000 0.04045 0.04023 4.61675 R20 2.05595 0.00244 0.00000 0.00005 0.00013 2.05609 R21 2.71312 0.00118 0.00000 -0.03074 -0.03070 2.68242 R22 2.05277 0.00178 0.00000 -0.00018 -0.00019 2.05258 R23 2.05275 0.00177 0.00000 -0.00019 -0.00022 2.05254 R24 2.05593 0.00244 0.00000 0.00006 0.00014 2.05607 A1 1.97130 -0.00046 0.00000 0.01635 0.01563 1.98693 A2 2.06515 -0.00043 0.00000 0.00587 0.00535 2.07050 A3 2.04283 0.00298 0.00000 -0.04389 -0.04389 1.99893 A4 1.33687 0.00128 0.00000 -0.03031 -0.03021 1.30666 A5 2.06440 -0.00106 0.00000 0.01221 0.01187 2.07627 A6 1.55585 0.00131 0.00000 -0.01113 -0.01112 1.54473 A7 1.62500 0.00158 0.00000 -0.01524 -0.01503 1.60997 A8 1.81999 -0.00067 0.00000 -0.00116 -0.00117 1.81881 A9 1.67696 -0.00125 0.00000 0.00180 0.00174 1.67871 A10 2.26095 0.00024 0.00000 -0.00659 -0.00669 2.25426 A11 0.74331 0.00174 0.00000 -0.01037 -0.01045 0.73286 A12 2.07287 0.00010 0.00000 -0.00311 -0.00305 2.06982 A13 2.11297 -0.00022 0.00000 0.00445 0.00431 2.11729 A14 2.07761 0.00016 0.00000 -0.00272 -0.00267 2.07494 A15 2.07762 0.00016 0.00000 -0.00303 -0.00298 2.07464 A16 2.11291 -0.00022 0.00000 0.00567 0.00554 2.11845 A17 2.07289 0.00010 0.00000 -0.00349 -0.00342 2.06946 A18 2.06425 -0.00106 0.00000 0.01141 0.01110 2.07535 A19 2.06500 -0.00043 0.00000 0.00585 0.00538 2.07039 A20 2.26150 0.00024 0.00000 -0.00448 -0.00459 2.25691 A21 1.82033 -0.00067 0.00000 0.00028 0.00027 1.82060 A22 1.67704 -0.00125 0.00000 0.00281 0.00277 1.67981 A23 1.97115 -0.00046 0.00000 0.01550 0.01483 1.98598 A24 1.62464 0.00158 0.00000 -0.01510 -0.01490 1.60974 A25 1.55583 0.00131 0.00000 -0.01102 -0.01101 1.54481 A26 1.33735 0.00128 0.00000 -0.03014 -0.03003 1.30732 A27 2.04342 0.00298 0.00000 -0.04244 -0.04245 2.00097 A28 0.74352 0.00174 0.00000 -0.00918 -0.00928 0.73424 A29 1.90929 0.00026 0.00000 -0.00547 -0.00540 1.90388 A30 0.73027 0.00114 0.00000 -0.00806 -0.00814 0.72213 A31 1.50415 0.00132 0.00000 -0.02513 -0.02490 1.47925 A32 2.31715 0.00086 0.00000 -0.01119 -0.01108 2.30607 A33 1.44508 0.00093 0.00000 -0.02173 -0.02160 1.42348 A34 1.40180 0.00078 0.00000 -0.01944 -0.01922 1.38258 A35 1.72955 -0.00023 0.00000 -0.00466 -0.00456 1.72500 A36 2.15204 0.00200 0.00000 -0.03116 -0.03113 2.12092 A37 2.04894 -0.00143 0.00000 0.01789 0.01734 2.06628 A38 1.97855 0.00056 0.00000 0.00605 0.00512 1.98366 A39 2.05347 -0.00093 0.00000 0.01425 0.01374 2.06721 A40 1.90897 0.00026 0.00000 -0.00592 -0.00585 1.90312 A41 0.73002 0.00114 0.00000 -0.00914 -0.00921 0.72081 A42 1.72952 -0.00023 0.00000 -0.00481 -0.00470 1.72482 A43 2.15156 0.00200 0.00000 -0.03238 -0.03235 2.11921 A44 1.40160 0.00078 0.00000 -0.01979 -0.01957 1.38203 A45 2.31662 0.00086 0.00000 -0.01231 -0.01219 2.30443 A46 1.44476 0.00093 0.00000 -0.02184 -0.02171 1.42305 A47 1.50431 0.00132 0.00000 -0.02571 -0.02547 1.47883 A48 2.05364 -0.00093 0.00000 0.01445 0.01391 2.06756 A49 2.04912 -0.00143 0.00000 0.01856 0.01798 2.06710 A50 1.97869 0.00056 0.00000 0.00638 0.00540 1.98409 D1 2.58244 -0.00182 0.00000 0.05589 0.05599 2.63843 D2 -0.77331 -0.00155 0.00000 0.04817 0.04822 -0.72510 D3 0.09605 0.00143 0.00000 -0.00464 -0.00481 0.09124 D4 3.02349 0.00170 0.00000 -0.01236 -0.01259 3.01090 D5 -1.94303 0.00013 0.00000 0.01049 0.01059 -1.93244 D6 0.98441 0.00040 0.00000 0.00277 0.00281 0.98722 D7 -1.51502 0.00075 0.00000 0.00554 0.00547 -1.50955 D8 1.41241 0.00102 0.00000 -0.00218 -0.00230 1.41011 D9 -2.02624 -0.00020 0.00000 0.01329 0.01331 -2.01293 D10 0.90119 0.00007 0.00000 0.00557 0.00554 0.90673 D11 -0.85759 -0.00056 0.00000 0.00242 0.00229 -0.85530 D12 -2.92690 -0.00026 0.00000 0.00594 0.00600 -2.92089 D13 -0.00020 0.00000 0.00000 0.00091 0.00092 0.00072 D14 -0.00003 0.00000 0.00000 -0.00184 -0.00184 -0.00187 D15 2.92667 0.00026 0.00000 -0.00687 -0.00692 2.91975 D16 -3.02382 -0.00170 0.00000 0.00735 0.00756 -3.01625 D17 0.77371 0.00155 0.00000 -0.05007 -0.05011 0.72360 D18 -0.90170 -0.00007 0.00000 -0.00900 -0.00896 -0.91066 D19 -0.98468 -0.00040 0.00000 -0.00639 -0.00643 -0.99111 D20 -1.41274 -0.00102 0.00000 -0.00226 -0.00212 -1.41486 D21 -0.09655 -0.00143 0.00000 0.00238 0.00255 -0.09401 D22 -2.58221 0.00181 0.00000 -0.05504 -0.05513 -2.63734 D23 2.02556 0.00020 0.00000 -0.01396 -0.01398 2.01159 D24 1.94258 -0.00013 0.00000 -0.01136 -0.01145 1.93114 D25 1.51452 -0.00075 0.00000 -0.00722 -0.00714 1.50738 D26 0.85815 0.00056 0.00000 -0.00221 -0.00208 0.85607 D27 -0.00029 0.00000 0.00000 0.00001 0.00000 -0.00028 D28 0.44341 0.00050 0.00000 -0.00589 -0.00613 0.43728 D29 -0.05256 -0.00014 0.00000 0.00280 0.00262 -0.04995 D30 -1.91871 -0.00130 0.00000 0.03155 0.03157 -1.88713 D31 1.90489 0.00112 0.00000 -0.02877 -0.02908 1.87582 D32 0.05176 0.00014 0.00000 -0.00284 -0.00266 0.04910 D33 0.49546 0.00064 0.00000 -0.00874 -0.00879 0.48666 D34 -0.00052 0.00000 0.00000 -0.00004 -0.00004 -0.00056 D35 -1.86666 -0.00116 0.00000 0.02871 0.02891 -1.83775 D36 1.95693 0.00126 0.00000 -0.03161 -0.03174 1.92520 D37 -0.44401 -0.00050 0.00000 0.00507 0.00531 -0.43870 D38 -0.00031 0.00000 0.00000 -0.00083 -0.00083 -0.00114 D39 -0.49629 -0.00064 0.00000 0.00786 0.00792 -0.48837 D40 -2.36243 -0.00181 0.00000 0.03661 0.03688 -2.32555 D41 1.46116 0.00062 0.00000 -0.02371 -0.02377 1.43739 D42 -1.90572 -0.00112 0.00000 0.02754 0.02784 -1.87788 D43 -1.46202 -0.00061 0.00000 0.02164 0.02170 -1.44032 D44 -1.95800 -0.00126 0.00000 0.03033 0.03045 -1.92755 D45 2.45905 -0.00242 0.00000 0.05908 0.05941 2.51845 D46 -0.00054 0.00000 0.00000 -0.00124 -0.00124 -0.00179 D47 1.91866 0.00130 0.00000 -0.03073 -0.03075 1.88791 D48 2.36236 0.00181 0.00000 -0.03663 -0.03689 2.32547 D49 1.86639 0.00116 0.00000 -0.02794 -0.02814 1.83825 D50 0.00024 0.00000 0.00000 0.00081 0.00082 0.00106 D51 -2.45935 0.00242 0.00000 -0.05951 -0.05983 -2.51918 Item Value Threshold Converged? Maximum Force 0.009147 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.076625 0.001800 NO RMS Displacement 0.014738 0.001200 NO Predicted change in Energy= 5.699968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001942 0.031351 -0.000987 2 1 0 -0.016421 -0.004975 1.084466 3 1 0 1.003759 0.018130 -0.424477 4 6 0 -1.012473 0.745332 -0.670071 5 1 0 -0.784768 1.191534 -1.636744 6 6 0 -2.331067 0.671055 -0.263069 7 1 0 -3.106609 1.062402 -0.919400 8 6 0 -2.715920 -0.120711 0.838019 9 1 0 -3.775278 -0.244616 1.051933 10 1 0 -2.087110 -0.121156 1.723727 11 1 0 -2.235000 -2.562408 1.304026 12 6 0 -2.016639 -2.127172 0.331039 13 6 0 -0.662133 -2.054700 -0.087260 14 1 0 -2.778978 -2.326494 -0.416554 15 1 0 -0.436928 -2.200151 -1.139810 16 1 0 0.107536 -2.435345 0.580957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086215 0.000000 3 H 1.087730 1.821595 0.000000 4 C 1.409426 2.152552 2.157390 0.000000 5 H 2.154214 3.070337 2.458718 1.088761 0.000000 6 C 2.433277 2.762327 3.401974 1.381975 2.132820 7 H 3.401417 3.834584 4.269728 2.132628 2.433558 8 C 2.848478 2.713195 3.930546 2.434358 3.402321 9 H 3.930928 3.766630 5.008795 3.402703 4.270207 10 H 2.713307 2.170232 3.766650 2.763316 3.835624 11 H 3.665318 3.392752 4.487367 4.041383 4.984314 12 C 2.973909 3.012017 3.780996 3.203412 4.050121 13 C 2.190901 2.447705 2.680585 2.881420 3.599163 14 H 3.669557 3.908227 4.450441 3.552594 4.224010 15 H 2.543448 3.153257 2.740083 3.037725 3.445499 16 H 2.536612 2.485072 2.798866 3.596693 4.343807 6 7 8 9 10 6 C 0.000000 7 H 1.088756 0.000000 8 C 1.409752 2.154279 0.000000 9 H 2.157181 2.457961 1.087820 0.000000 10 H 2.152782 3.070229 1.086223 1.821115 0.000000 11 H 3.594482 4.340803 2.531863 2.794310 2.481478 12 C 2.877829 3.595137 2.184469 2.675167 2.443081 13 C 3.200935 4.047745 2.968921 3.777015 3.008127 14 H 3.034713 3.441629 2.538387 2.735560 3.150079 15 H 3.549684 4.221377 3.664653 4.446621 3.904505 16 H 4.038426 4.981570 3.659989 4.483008 3.387900 11 12 13 14 15 11 H 0.000000 12 C 1.088034 0.000000 13 C 2.160407 1.419477 0.000000 14 H 1.819880 1.086179 2.159477 0.000000 15 H 3.055590 2.159678 1.086155 2.454436 0.000000 16 H 2.454883 2.160915 1.088024 3.055952 1.820109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414772 -1.422520 0.477589 2 1 0 0.177850 -1.085446 1.482633 3 1 0 0.377304 -2.502767 0.355854 4 6 0 1.342729 -0.681912 -0.281934 5 1 0 1.936061 -1.202676 -1.031710 6 6 0 1.330666 0.700011 -0.281910 7 1 0 1.916313 1.230801 -1.030687 8 6 0 0.390901 1.425858 0.477950 9 1 0 0.339651 2.505886 0.358509 10 1 0 0.159336 1.084707 1.482875 11 1 0 -2.131336 1.213447 0.537372 12 6 0 -1.546564 0.700254 -0.223215 13 6 0 -1.537872 -0.719196 -0.224240 14 1 0 -1.522161 1.218420 -1.177517 15 1 0 -1.506125 -1.235963 -1.179058 16 1 0 -2.114683 -1.241380 0.536292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3921010 3.5072311 2.2802140 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 224.2952662784 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545602106 A.U. after 12 cycles Convg = 0.4656D-08 -V/T = 2.0109 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 -0.005588182 -0.014762443 -0.001365840 2 1 0.000327289 -0.001559464 -0.000004113 3 1 0.000123263 0.000480325 0.000354444 4 6 0.004726730 -0.001612747 -0.000493107 5 1 -0.000393825 -0.000271383 -0.000456430 6 6 -0.004177344 -0.001665723 0.002317069 7 1 0.000071639 -0.000279420 -0.000614617 8 6 0.005314398 -0.014064088 -0.004774788 9 1 0.000083963 0.000415534 0.000320269 10 1 -0.000095854 -0.001484332 0.000139457 11 1 0.000339912 0.001238804 0.000160527 12 6 -0.003434009 0.014905725 0.002954115 13 6 0.003097276 0.015202646 0.000976217 14 1 0.000161585 0.001102755 0.000001632 15 1 -0.000212362 0.001156872 0.000127645 16 1 -0.000344479 0.001196938 0.000357520 ------------------------------------------------------------------- Cartesian Forces: Max 0.015202646 RMS 0.004671119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005948973 RMS 0.001379778 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 --- -0.02351 0.00421 0.01872 0.01915 0.02059 Eigenvalues --- 0.02528 0.03643 0.03717 0.03870 0.04172 Eigenvalues --- 0.04680 0.05152 0.05454 0.05850 0.05968 Eigenvalues --- 0.09340 0.09523 0.12567 0.12819 0.12964 Eigenvalues --- 0.13863 0.14380 0.14628 0.14807 0.15699 Eigenvalues --- 0.15999 0.16978 0.19296 0.27486 0.27605 Eigenvalues --- 0.29494 0.29821 0.29886 0.30671 0.31528 Eigenvalues --- 0.31747 0.34938 0.34939 0.37461 0.39135 Eigenvalues --- 0.42572 0.48163 Eigenvectors required to have negative eigenvalues: R4 R16 R8 R18 R5 1 -0.38090 -0.37868 -0.25768 -0.25320 -0.20062 R17 R6 R15 D51 D45 1 -0.19597 -0.19560 -0.19200 0.17102 -0.17061 RFO step: Lambda0=4.944448363D-03 Lambda=-1.01840408D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.01690922 RMS(Int)= 0.00066439 Iteration 2 RMS(Cart)= 0.00051197 RMS(Int)= 0.00038144 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00038144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 0.00071 0.00000 -0.00161 -0.00126 2.05139 R2 2.05551 0.00119 0.00000 -0.00075 -0.00065 2.05486 R3 2.66343 -0.00205 0.00000 -0.03119 -0.03120 2.63223 R4 4.14020 -0.00595 0.00000 0.13482 0.13474 4.27494 R5 4.80642 -0.00393 0.00000 0.04992 0.05011 4.85653 R6 4.79350 -0.00348 0.00000 0.05591 0.05580 4.84930 R7 4.62549 -0.00294 0.00000 0.02359 0.02334 4.64883 R8 5.06557 -0.00219 0.00000 0.11119 0.11113 5.17670 R9 2.05746 0.00021 0.00000 0.00085 0.00085 2.05831 R10 2.61156 0.00281 0.00000 0.02689 0.02687 2.63843 R11 2.05745 0.00022 0.00000 0.00096 0.00096 2.05841 R12 2.66404 -0.00219 0.00000 -0.03096 -0.03097 2.63308 R13 2.05568 0.00114 0.00000 -0.00084 -0.00073 2.05495 R14 2.05266 0.00074 0.00000 -0.00142 -0.00109 2.05157 R15 4.78453 -0.00345 0.00000 0.04186 0.04173 4.82626 R16 4.12805 -0.00587 0.00000 0.11584 0.11581 4.24386 R17 4.79686 -0.00389 0.00000 0.03726 0.03744 4.83429 R18 5.05533 -0.00219 0.00000 0.09481 0.09473 5.15007 R19 4.61675 -0.00289 0.00000 0.01231 0.01210 4.62886 R20 2.05609 0.00144 0.00000 -0.00094 -0.00076 2.05533 R21 2.68242 -0.00101 0.00000 -0.03956 -0.03954 2.64288 R22 2.05258 0.00105 0.00000 -0.00072 -0.00069 2.05189 R23 2.05254 0.00104 0.00000 -0.00085 -0.00082 2.05172 R24 2.05607 0.00143 0.00000 -0.00109 -0.00091 2.05516 A1 1.98693 -0.00074 0.00000 0.01307 0.01180 1.99873 A2 2.07050 0.00056 0.00000 0.01524 0.01416 2.08466 A3 1.99893 0.00171 0.00000 -0.05415 -0.05418 1.94475 A4 1.30666 0.00036 0.00000 -0.04428 -0.04411 1.26255 A5 2.07627 -0.00054 0.00000 0.01338 0.01280 2.08907 A6 1.54473 0.00119 0.00000 -0.00123 -0.00114 1.54359 A7 1.60997 0.00138 0.00000 -0.00858 -0.00824 1.60173 A8 1.81881 -0.00126 0.00000 -0.01480 -0.01471 1.80411 A9 1.67871 -0.00167 0.00000 -0.01559 -0.01555 1.66316 A10 2.25426 -0.00065 0.00000 -0.01833 -0.01851 2.23576 A11 0.73286 0.00126 0.00000 -0.00531 -0.00563 0.72723 A12 2.06982 0.00030 0.00000 0.00028 0.00036 2.07018 A13 2.11729 0.00000 0.00000 0.00445 0.00417 2.12146 A14 2.07494 -0.00026 0.00000 -0.00778 -0.00769 2.06725 A15 2.07464 -0.00015 0.00000 -0.00685 -0.00678 2.06786 A16 2.11845 -0.00021 0.00000 0.00378 0.00351 2.12196 A17 2.06946 0.00038 0.00000 -0.00019 -0.00012 2.06934 A18 2.07535 -0.00058 0.00000 0.01022 0.00976 2.08511 A19 2.07039 0.00052 0.00000 0.01437 0.01354 2.08392 A20 2.25691 -0.00059 0.00000 -0.01265 -0.01284 2.24407 A21 1.82060 -0.00122 0.00000 -0.01049 -0.01042 1.81018 A22 1.67981 -0.00167 0.00000 -0.01260 -0.01254 1.66727 A23 1.98598 -0.00067 0.00000 0.01285 0.01182 1.99780 A24 1.60974 0.00134 0.00000 -0.00848 -0.00818 1.60156 A25 1.54481 0.00119 0.00000 -0.00123 -0.00116 1.54365 A26 1.30732 0.00038 0.00000 -0.04206 -0.04188 1.26545 A27 2.00097 0.00170 0.00000 -0.04991 -0.04996 1.95101 A28 0.73424 0.00126 0.00000 -0.00315 -0.00344 0.73081 A29 1.90388 0.00068 0.00000 -0.00269 -0.00275 1.90113 A30 0.72213 0.00056 0.00000 -0.00764 -0.00791 0.71422 A31 1.47925 0.00070 0.00000 -0.03300 -0.03262 1.44663 A32 2.30607 0.00093 0.00000 -0.00960 -0.00954 2.29653 A33 1.42348 0.00044 0.00000 -0.02794 -0.02767 1.39581 A34 1.38258 0.00000 0.00000 -0.02928 -0.02908 1.35350 A35 1.72500 0.00044 0.00000 -0.00496 -0.00465 1.72035 A36 2.12092 0.00099 0.00000 -0.03820 -0.03826 2.08266 A37 2.06628 -0.00114 0.00000 0.01563 0.01472 2.08099 A38 1.98366 0.00083 0.00000 0.01397 0.01262 1.99628 A39 2.06721 -0.00067 0.00000 0.01502 0.01416 2.08137 A40 1.90312 0.00060 0.00000 -0.00475 -0.00483 1.89829 A41 0.72081 0.00055 0.00000 -0.00987 -0.01017 0.71065 A42 1.72482 0.00041 0.00000 -0.00573 -0.00537 1.71945 A43 2.11921 0.00100 0.00000 -0.04204 -0.04208 2.07714 A44 1.38203 -0.00001 0.00000 -0.03025 -0.03003 1.35200 A45 2.30443 0.00086 0.00000 -0.01294 -0.01284 2.29159 A46 1.42305 0.00044 0.00000 -0.02965 -0.02935 1.39369 A47 1.47883 0.00075 0.00000 -0.03415 -0.03373 1.44510 A48 2.06756 -0.00065 0.00000 0.01623 0.01520 2.08275 A49 2.06710 -0.00113 0.00000 0.01786 0.01680 2.08390 A50 1.98409 0.00081 0.00000 0.01400 0.01241 1.99651 D1 2.63843 -0.00059 0.00000 0.09523 0.09546 2.73389 D2 -0.72510 -0.00044 0.00000 0.07846 0.07863 -0.64646 D3 0.09124 0.00096 0.00000 0.01606 0.01574 0.10698 D4 3.01090 0.00110 0.00000 -0.00070 -0.00108 3.00981 D5 -1.93244 0.00020 0.00000 0.02925 0.02948 -1.90296 D6 0.98722 0.00034 0.00000 0.01249 0.01266 0.99988 D7 -1.50955 0.00059 0.00000 0.02449 0.02436 -1.48519 D8 1.41011 0.00073 0.00000 0.00772 0.00753 1.41765 D9 -2.01293 0.00001 0.00000 0.03430 0.03429 -1.97864 D10 0.90673 0.00016 0.00000 0.01754 0.01747 0.92420 D11 -0.85530 -0.00052 0.00000 -0.00494 -0.00515 -0.86046 D12 -2.92089 -0.00018 0.00000 0.01519 0.01517 -2.90572 D13 0.00072 -0.00003 0.00000 -0.00199 -0.00201 -0.00129 D14 -0.00187 0.00004 0.00000 -0.00062 -0.00063 -0.00250 D15 2.91975 0.00019 0.00000 -0.01780 -0.01781 2.90194 D16 -3.01625 -0.00103 0.00000 -0.00370 -0.00340 -3.01966 D17 0.72360 0.00049 0.00000 -0.07464 -0.07480 0.64880 D18 -0.91066 -0.00014 0.00000 -0.01944 -0.01937 -0.93003 D19 -0.99111 -0.00029 0.00000 -0.01453 -0.01469 -1.00581 D20 -1.41486 -0.00066 0.00000 -0.01083 -0.01063 -1.42550 D21 -0.09401 -0.00094 0.00000 -0.02166 -0.02141 -0.11542 D22 -2.63734 0.00058 0.00000 -0.09260 -0.09281 -2.73015 D23 2.01159 -0.00005 0.00000 -0.03739 -0.03738 1.97420 D24 1.93114 -0.00019 0.00000 -0.03249 -0.03271 1.89843 D25 1.50738 -0.00057 0.00000 -0.02878 -0.02864 1.47874 D26 0.85607 0.00061 0.00000 0.00679 0.00693 0.86300 D27 -0.00028 0.00001 0.00000 -0.00059 -0.00057 -0.00085 D28 0.43728 0.00053 0.00000 -0.00479 -0.00516 0.43212 D29 -0.04995 -0.00003 0.00000 0.00579 0.00545 -0.04450 D30 -1.88713 -0.00071 0.00000 0.04523 0.04525 -1.84188 D31 1.87582 0.00064 0.00000 -0.04078 -0.04122 1.83459 D32 0.04910 0.00003 0.00000 -0.00705 -0.00671 0.04239 D33 0.48666 0.00055 0.00000 -0.01125 -0.01130 0.47537 D34 -0.00056 -0.00002 0.00000 -0.00068 -0.00069 -0.00125 D35 -1.83775 -0.00070 0.00000 0.03876 0.03912 -1.79863 D36 1.92520 0.00066 0.00000 -0.04725 -0.04736 1.87784 D37 -0.43870 -0.00050 0.00000 0.00258 0.00298 -0.43572 D38 -0.00114 0.00002 0.00000 -0.00161 -0.00161 -0.00275 D39 -0.48837 -0.00054 0.00000 0.00896 0.00900 -0.47937 D40 -2.32555 -0.00122 0.00000 0.04840 0.04880 -2.27675 D41 1.43739 0.00014 0.00000 -0.03761 -0.03767 1.39972 D42 -1.87788 -0.00063 0.00000 0.03723 0.03765 -1.84023 D43 -1.44032 -0.00011 0.00000 0.03303 0.03306 -1.40726 D44 -1.92755 -0.00068 0.00000 0.04361 0.04367 -1.88388 D45 2.51845 -0.00136 0.00000 0.08305 0.08348 2.60193 D46 -0.00179 0.00000 0.00000 -0.00296 -0.00300 -0.00479 D47 1.88791 0.00073 0.00000 -0.04247 -0.04244 1.84547 D48 2.32547 0.00126 0.00000 -0.04666 -0.04703 2.27844 D49 1.83825 0.00069 0.00000 -0.03609 -0.03643 1.80182 D50 0.00106 0.00001 0.00000 0.00335 0.00338 0.00444 D51 -2.51918 0.00137 0.00000 -0.08266 -0.08309 -2.60227 Item Value Threshold Converged? Maximum Force 0.005949 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.066506 0.001800 NO RMS Displacement 0.016854 0.001200 NO Predicted change in Energy= 2.273439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006543 0.065592 0.003904 2 1 0 -0.035958 -0.024521 1.084869 3 1 0 1.011303 0.045896 -0.411397 4 6 0 -1.003758 0.751478 -0.666218 5 1 0 -0.787167 1.170665 -1.647929 6 6 0 -2.335825 0.674740 -0.255031 7 1 0 -3.109507 1.038930 -0.929774 8 6 0 -2.717256 -0.092528 0.843730 9 1 0 -3.774033 -0.220440 1.065934 10 1 0 -2.066239 -0.141858 1.711122 11 1 0 -2.240591 -2.558513 1.306701 12 6 0 -2.008436 -2.158690 0.322228 13 6 0 -0.673673 -2.089893 -0.089622 14 1 0 -2.785303 -2.315797 -0.419924 15 1 0 -0.436640 -2.190463 -1.144371 16 1 0 0.110453 -2.432522 0.581571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085546 0.000000 3 H 1.087385 1.827711 0.000000 4 C 1.392915 2.145954 2.150175 0.000000 5 H 2.140027 3.075869 2.455323 1.089213 0.000000 6 C 2.434091 2.752033 3.409276 1.396197 2.141132 7 H 3.395425 3.825757 4.270352 2.141557 2.434412 8 C 2.854714 2.692979 3.936580 2.434823 3.395477 9 H 3.937319 3.743254 5.015265 3.408724 4.268676 10 H 2.693335 2.127911 3.743208 2.752937 3.826482 11 H 3.692264 3.366115 4.506620 4.046999 4.974841 12 C 3.018095 3.004491 3.810148 3.233493 4.056799 13 C 2.262202 2.460055 2.739394 2.918014 3.615583 14 H 3.693920 3.882428 4.471229 3.555663 4.201900 15 H 2.569967 3.133905 2.763167 3.034018 3.416668 16 H 2.566139 2.464389 2.817814 3.596707 4.331207 6 7 8 9 10 6 C 0.000000 7 H 1.089264 0.000000 8 C 1.393365 2.139947 0.000000 9 H 2.148195 2.451624 1.087434 0.000000 10 H 2.145989 3.075224 1.085645 1.827294 0.000000 11 H 3.591936 4.324168 2.553945 2.806421 2.456456 12 C 2.910109 3.606194 2.245755 2.725297 2.449485 13 C 3.230063 4.053230 3.006135 3.800315 2.996124 14 H 3.028619 3.408701 2.558198 2.752431 3.128006 15 H 3.550664 4.197528 3.681724 4.461460 3.873786 16 H 4.042185 4.970240 3.679707 4.496348 3.355744 11 12 13 14 15 11 H 0.000000 12 C 1.087631 0.000000 13 C 2.150478 1.398551 0.000000 14 H 1.826706 1.085815 2.149213 0.000000 15 H 3.065527 2.149991 1.085723 2.461047 0.000000 16 H 2.463553 2.152192 1.087542 3.066272 1.826686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461182 -1.424228 0.483540 2 1 0 0.182206 -1.065798 1.469498 3 1 0 0.421934 -2.504790 0.368425 4 6 0 1.348778 -0.679704 -0.289809 5 1 0 1.915645 -1.188409 -1.068440 6 6 0 1.325227 0.716294 -0.288722 7 1 0 1.876360 1.245684 -1.064927 8 6 0 0.412017 1.430063 0.484613 9 1 0 0.346438 2.509904 0.374359 10 1 0 0.146025 1.061804 1.470645 11 1 0 -2.130814 1.204190 0.559653 12 6 0 -1.583877 0.680550 -0.221118 13 6 0 -1.568236 -0.717911 -0.223664 14 1 0 -1.530701 1.213510 -1.165639 15 1 0 -1.499033 -1.247331 -1.169032 16 1 0 -2.098605 -1.259150 0.556411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772221 3.4284844 2.2490937 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 223.6625958765 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543494332 A.U. after 13 cycles Convg = 0.4584D-08 -V/T = 2.0106 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 -0.001812891 -0.004364287 -0.000558679 2 1 0.000524000 -0.001984038 -0.000595157 3 1 0.000076562 0.000356692 0.000385702 4 6 0.003896645 -0.002015454 -0.000878541 5 1 -0.000399052 -0.000185762 -0.000119020 6 6 -0.003535082 -0.001960511 0.001487337 7 1 0.000377020 -0.000180806 -0.000362019 8 6 0.001482617 -0.003703521 -0.001458685 9 1 0.000123292 0.000081767 0.000446819 10 1 -0.000617658 -0.001908088 -0.000249880 11 1 0.000081741 0.001810745 0.000206046 12 6 -0.000274910 0.004491806 0.000402997 13 6 0.000247502 0.004621883 0.000226303 14 1 0.000134390 0.001530061 0.000336191 15 1 -0.000075247 0.001635127 0.000365064 16 1 -0.000228929 0.001774385 0.000365524 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621883 RMS 0.001724582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002935099 RMS 0.000715781 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02071 0.00431 0.01836 0.01880 0.02061 Eigenvalues --- 0.02541 0.03517 0.03697 0.03873 0.04023 Eigenvalues --- 0.04587 0.05155 0.05400 0.05674 0.05890 Eigenvalues --- 0.09462 0.09678 0.12576 0.12875 0.13048 Eigenvalues --- 0.14008 0.14555 0.14738 0.14760 0.15654 Eigenvalues --- 0.15964 0.16777 0.19240 0.27943 0.28091 Eigenvalues --- 0.29713 0.29945 0.30083 0.30990 0.31730 Eigenvalues --- 0.32064 0.34938 0.34939 0.37451 0.39181 Eigenvalues --- 0.42537 0.48125 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 D51 1 -0.36882 -0.35874 -0.25748 -0.25638 0.19088 D45 D22 D1 R17 R5 1 -0.19074 0.17519 -0.17101 -0.16889 -0.16550 RFO step: Lambda0=4.044228995D-04 Lambda=-6.15627920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105106 RMS(Int)= 0.00018488 Iteration 2 RMS(Cart)= 0.00015027 RMS(Int)= 0.00009705 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 -0.00008 0.00000 -0.00121 -0.00117 2.05021 R2 2.05486 0.00017 0.00000 -0.00021 -0.00014 2.05472 R3 2.63223 -0.00155 0.00000 -0.01221 -0.01221 2.62002 R4 4.27494 -0.00223 0.00000 0.02829 0.02825 4.30319 R5 4.85653 -0.00208 0.00000 -0.01281 -0.01279 4.84375 R6 4.84930 -0.00188 0.00000 -0.00795 -0.00798 4.84132 R7 4.64883 -0.00155 0.00000 -0.01970 -0.01967 4.62916 R8 5.17670 -0.00057 0.00000 0.03449 0.03443 5.21114 R9 2.05831 -0.00005 0.00000 -0.00003 -0.00003 2.05828 R10 2.63843 0.00294 0.00000 0.01460 0.01462 2.65305 R11 2.05841 -0.00010 0.00000 -0.00032 -0.00032 2.05809 R12 2.63308 -0.00145 0.00000 -0.01208 -0.01207 2.62101 R13 2.05495 0.00020 0.00000 -0.00018 -0.00012 2.05484 R14 2.05157 -0.00010 0.00000 -0.00157 -0.00152 2.05005 R15 4.82626 -0.00184 0.00000 -0.00502 -0.00506 4.82120 R16 4.24386 -0.00206 0.00000 0.03417 0.03413 4.27799 R17 4.83429 -0.00199 0.00000 -0.00870 -0.00868 4.82562 R18 5.15007 -0.00057 0.00000 0.03559 0.03554 5.18561 R19 4.62886 -0.00143 0.00000 -0.01617 -0.01615 4.61271 R20 2.05533 0.00051 0.00000 -0.00105 -0.00101 2.05432 R21 2.64288 -0.00058 0.00000 -0.01245 -0.01247 2.63041 R22 2.05189 0.00017 0.00000 -0.00123 -0.00120 2.05069 R23 2.05172 0.00021 0.00000 -0.00086 -0.00084 2.05088 R24 2.05516 0.00053 0.00000 -0.00089 -0.00085 2.05430 A1 1.99873 -0.00075 0.00000 0.00132 0.00110 1.99982 A2 2.08466 0.00088 0.00000 0.01036 0.01012 2.09478 A3 1.94475 0.00043 0.00000 -0.02148 -0.02147 1.92327 A4 1.26255 -0.00030 0.00000 -0.02287 -0.02285 1.23970 A5 2.08907 -0.00002 0.00000 0.00368 0.00360 2.09266 A6 1.54359 0.00064 0.00000 0.00677 0.00680 1.55039 A7 1.60173 0.00077 0.00000 0.00278 0.00286 1.60458 A8 1.80411 -0.00123 0.00000 -0.01277 -0.01271 1.79139 A9 1.66316 -0.00131 0.00000 -0.01565 -0.01562 1.64754 A10 2.23576 -0.00094 0.00000 -0.01142 -0.01145 2.22431 A11 0.72723 0.00055 0.00000 0.00344 0.00337 0.73059 A12 2.07018 0.00014 0.00000 0.00124 0.00127 2.07146 A13 2.12146 0.00036 0.00000 0.00303 0.00293 2.12439 A14 2.06725 -0.00046 0.00000 -0.00560 -0.00556 2.06169 A15 2.06786 -0.00048 0.00000 -0.00637 -0.00633 2.06153 A16 2.12196 0.00020 0.00000 0.00199 0.00190 2.12386 A17 2.06934 0.00030 0.00000 0.00241 0.00243 2.07177 A18 2.08511 0.00014 0.00000 0.00635 0.00622 2.09133 A19 2.08392 0.00083 0.00000 0.01031 0.01003 2.09395 A20 2.24407 -0.00097 0.00000 -0.01266 -0.01269 2.23138 A21 1.81018 -0.00127 0.00000 -0.01382 -0.01375 1.79643 A22 1.66727 -0.00134 0.00000 -0.01630 -0.01628 1.65099 A23 1.99780 -0.00080 0.00000 0.00123 0.00093 1.99874 A24 1.60156 0.00060 0.00000 -0.00025 -0.00016 1.60140 A25 1.54365 0.00059 0.00000 0.00485 0.00490 1.54855 A26 1.26545 -0.00026 0.00000 -0.02306 -0.02303 1.24242 A27 1.95101 0.00041 0.00000 -0.02274 -0.02274 1.92827 A28 0.73081 0.00052 0.00000 0.00262 0.00254 0.73335 A29 1.90113 0.00061 0.00000 0.00103 0.00098 1.90211 A30 0.71422 -0.00005 0.00000 -0.00303 -0.00315 0.71107 A31 1.44663 -0.00006 0.00000 -0.01906 -0.01892 1.42771 A32 2.29653 0.00062 0.00000 -0.00188 -0.00190 2.29462 A33 1.39581 -0.00008 0.00000 -0.01566 -0.01556 1.38025 A34 1.35350 -0.00052 0.00000 -0.01841 -0.01840 1.33509 A35 1.72035 0.00077 0.00000 -0.00016 -0.00004 1.72031 A36 2.08266 -0.00005 0.00000 -0.02026 -0.02028 2.06238 A37 2.08099 -0.00031 0.00000 0.00700 0.00677 2.08776 A38 1.99628 0.00036 0.00000 0.00795 0.00756 2.00384 A39 2.08137 -0.00022 0.00000 0.00578 0.00552 2.08689 A40 1.89829 0.00053 0.00000 0.00032 0.00026 1.89855 A41 0.71065 -0.00004 0.00000 -0.00266 -0.00277 0.70787 A42 1.71945 0.00071 0.00000 -0.00084 -0.00072 1.71873 A43 2.07714 -0.00001 0.00000 -0.01927 -0.01928 2.05785 A44 1.35200 -0.00052 0.00000 -0.01794 -0.01795 1.33405 A45 2.29159 0.00052 0.00000 -0.00278 -0.00281 2.28877 A46 1.39369 -0.00007 0.00000 -0.01525 -0.01516 1.37853 A47 1.44510 0.00008 0.00000 -0.01707 -0.01695 1.42815 A48 2.08275 -0.00020 0.00000 0.00553 0.00528 2.08804 A49 2.08390 -0.00040 0.00000 0.00561 0.00540 2.08929 A50 1.99651 0.00042 0.00000 0.00872 0.00835 2.00486 D1 2.73389 0.00024 0.00000 0.05035 0.05045 2.78433 D2 -0.64646 0.00035 0.00000 0.04312 0.04321 -0.60325 D3 0.10698 0.00021 0.00000 0.01685 0.01680 0.12378 D4 3.00981 0.00032 0.00000 0.00962 0.00957 3.01938 D5 -1.90296 0.00007 0.00000 0.01781 0.01785 -1.88511 D6 0.99988 0.00018 0.00000 0.01058 0.01062 1.01049 D7 -1.48519 0.00022 0.00000 0.01760 0.01756 -1.46763 D8 1.41765 0.00033 0.00000 0.01037 0.01033 1.42797 D9 -1.97864 -0.00002 0.00000 0.02022 0.02019 -1.95845 D10 0.92420 0.00009 0.00000 0.01299 0.01296 0.93716 D11 -0.86046 -0.00014 0.00000 -0.00541 -0.00542 -0.86588 D12 -2.90572 -0.00014 0.00000 0.00836 0.00833 -2.89739 D13 -0.00129 0.00000 0.00000 -0.00090 -0.00090 -0.00219 D14 -0.00250 0.00005 0.00000 0.00205 0.00203 -0.00046 D15 2.90194 0.00019 0.00000 -0.00722 -0.00720 2.89474 D16 -3.01966 -0.00017 0.00000 -0.00405 -0.00397 -3.02362 D17 0.64880 -0.00032 0.00000 -0.04183 -0.04193 0.60687 D18 -0.93003 -0.00006 0.00000 -0.01060 -0.01057 -0.94060 D19 -1.00581 -0.00010 0.00000 -0.00764 -0.00768 -1.01349 D20 -1.42550 -0.00024 0.00000 -0.00701 -0.00697 -1.43247 D21 -0.11542 -0.00013 0.00000 -0.01448 -0.01440 -0.12982 D22 -2.73015 -0.00028 0.00000 -0.05226 -0.05237 -2.78252 D23 1.97420 -0.00002 0.00000 -0.02102 -0.02100 1.95320 D24 1.89843 -0.00006 0.00000 -0.01806 -0.01812 1.88031 D25 1.47874 -0.00020 0.00000 -0.01744 -0.01741 1.46133 D26 0.86300 0.00012 0.00000 0.00508 0.00513 0.86812 D27 -0.00085 0.00001 0.00000 -0.00001 -0.00001 -0.00086 D28 0.43212 0.00033 0.00000 0.00082 0.00077 0.43289 D29 -0.04450 -0.00004 0.00000 0.00346 0.00338 -0.04112 D30 -1.84188 -0.00014 0.00000 0.02345 0.02346 -1.81842 D31 1.83459 0.00009 0.00000 -0.01994 -0.02002 1.81457 D32 0.04239 0.00003 0.00000 -0.00392 -0.00384 0.03856 D33 0.47537 0.00034 0.00000 -0.00308 -0.00306 0.47230 D34 -0.00125 -0.00003 0.00000 -0.00045 -0.00045 -0.00171 D35 -1.79863 -0.00012 0.00000 0.01954 0.01963 -1.77901 D36 1.87784 0.00010 0.00000 -0.02385 -0.02385 1.85399 D37 -0.43572 -0.00028 0.00000 -0.00043 -0.00036 -0.43608 D38 -0.00275 0.00003 0.00000 0.00041 0.00042 -0.00234 D39 -0.47937 -0.00034 0.00000 0.00304 0.00302 -0.47635 D40 -2.27675 -0.00043 0.00000 0.02303 0.02311 -2.25365 D41 1.39972 -0.00020 0.00000 -0.02036 -0.02037 1.37935 D42 -1.84023 -0.00008 0.00000 0.02038 0.02046 -1.81977 D43 -1.40726 0.00023 0.00000 0.02121 0.02123 -1.38602 D44 -1.88388 -0.00014 0.00000 0.02384 0.02384 -1.86004 D45 2.60193 -0.00023 0.00000 0.04383 0.04392 2.64585 D46 -0.00479 0.00000 0.00000 0.00044 0.00045 -0.00434 D47 1.84547 0.00016 0.00000 -0.02364 -0.02365 1.82182 D48 2.27844 0.00047 0.00000 -0.02281 -0.02288 2.25556 D49 1.80182 0.00010 0.00000 -0.02017 -0.02027 1.78155 D50 0.00444 0.00001 0.00000 -0.00018 -0.00019 0.00426 D51 -2.60227 0.00024 0.00000 -0.04357 -0.04366 -2.64593 Item Value Threshold Converged? Maximum Force 0.002935 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.046239 0.001800 NO RMS Displacement 0.011039 0.001200 NO Predicted change in Energy=-1.082469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010236 0.073763 0.007984 2 1 0 -0.040976 -0.043551 1.085331 3 1 0 1.017474 0.058680 -0.401265 4 6 0 -0.999515 0.743769 -0.665625 5 1 0 -0.789814 1.146196 -1.655790 6 6 0 -2.338988 0.668417 -0.251906 7 1 0 -3.108831 1.016140 -0.939332 8 6 0 -2.719945 -0.082377 0.850315 9 1 0 -3.775266 -0.209532 1.079465 10 1 0 -2.060572 -0.158481 1.708402 11 1 0 -2.243616 -2.547025 1.305940 12 6 0 -2.005629 -2.163303 0.317051 13 6 0 -0.677196 -2.094799 -0.092954 14 1 0 -2.788370 -2.294836 -0.422968 15 1 0 -0.436854 -2.169522 -1.148644 16 1 0 0.111775 -2.421463 0.579788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084925 0.000000 3 H 1.087308 1.827768 0.000000 4 C 1.386455 2.145814 2.146504 0.000000 5 H 2.135026 3.080585 2.454142 1.089197 0.000000 6 C 2.437213 2.752446 3.414663 1.403933 2.144552 7 H 3.393238 3.825433 4.269969 2.144368 2.430651 8 C 2.861432 2.689538 3.943938 2.437308 3.393429 9 H 3.944408 3.737982 5.023431 3.414515 4.269959 10 H 2.689536 2.116647 3.737943 2.752435 3.825545 11 H 3.692298 3.341807 4.509873 4.032888 4.952299 12 C 3.027160 2.990563 3.819992 3.229394 4.040185 13 C 2.277150 2.449643 2.757614 2.913643 3.599888 14 H 3.691635 3.858940 4.474813 3.534403 4.165907 15 H 2.563201 3.109199 2.763789 3.006187 3.372798 16 H 2.561918 2.435852 2.816712 3.578368 4.305679 6 7 8 9 10 6 C 0.000000 7 H 1.089094 0.000000 8 C 1.386979 2.135605 0.000000 9 H 2.146215 2.453966 1.087373 0.000000 10 H 2.145712 3.080435 1.084840 1.827114 0.000000 11 H 3.574220 4.299534 2.551268 2.803768 2.429120 12 C 2.907487 3.592271 2.263817 2.744105 2.440940 13 C 3.228340 4.038211 3.018679 3.811409 2.984618 14 H 3.002011 3.366287 2.553606 2.753136 3.104262 15 H 3.532159 4.163138 3.683003 4.466657 3.852721 16 H 4.030547 4.949459 3.682818 4.500156 3.333760 11 12 13 14 15 11 H 0.000000 12 C 1.087098 0.000000 13 C 2.148275 1.391953 0.000000 14 H 1.830158 1.085178 2.146154 0.000000 15 H 3.071137 2.146941 1.085278 2.464129 0.000000 16 H 2.467981 2.149204 1.087091 3.071220 1.830832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465714 -1.428107 0.489068 2 1 0 0.165023 -1.059980 1.464327 3 1 0 0.426181 -2.509395 0.381864 4 6 0 1.338667 -0.687485 -0.293036 5 1 0 1.887885 -1.193438 -1.085955 6 6 0 1.320896 0.716335 -0.291982 7 1 0 1.857477 1.237022 -1.083873 8 6 0 0.427157 1.433065 0.489836 9 1 0 0.363898 2.513647 0.386298 10 1 0 0.137066 1.056483 1.464983 11 1 0 -2.113503 1.212922 0.564377 12 6 0 -1.585562 0.681087 -0.223158 13 6 0 -1.574091 -0.710817 -0.225146 14 1 0 -1.507838 1.218607 -1.162648 15 1 0 -1.483580 -1.245401 -1.165282 16 1 0 -2.089292 -1.254939 0.562423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3573458 3.4313340 2.2500157 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 223.7077197881 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543692107 A.U. after 13 cycles Convg = 0.3683D-08 -V/T = 2.0104 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 -0.000464547 -0.001307374 -0.000165941 2 1 0.000447352 -0.001149361 -0.000496397 3 1 0.000007726 -0.000093765 0.000147790 4 6 0.000986835 -0.001440049 -0.000384656 5 1 -0.000108246 0.000170502 0.000109555 6 6 -0.000858885 -0.001508031 0.000262773 7 1 0.000074214 0.000188785 0.000030212 8 6 0.000335099 -0.000883149 -0.000456104 9 1 0.000088686 -0.000155713 0.000107143 10 1 -0.000498504 -0.001080231 -0.000099922 11 1 -0.000003169 0.001308650 0.000150726 12 6 0.001022315 0.001211208 -0.000430344 13 6 -0.001061388 0.001308458 0.000242992 14 1 0.000021835 0.001017780 0.000373957 15 1 0.000090735 0.001087280 0.000468349 16 1 -0.000080059 0.001325009 0.000139869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508031 RMS 0.000712818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001053521 RMS 0.000351765 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01259 0.00444 0.01686 0.01883 0.02062 Eigenvalues --- 0.02547 0.02992 0.03718 0.03881 0.03958 Eigenvalues --- 0.04562 0.05170 0.05381 0.05605 0.05828 Eigenvalues --- 0.09482 0.09744 0.12579 0.12866 0.13083 Eigenvalues --- 0.14072 0.14654 0.14724 0.14811 0.15626 Eigenvalues --- 0.15948 0.16529 0.19196 0.28118 0.28265 Eigenvalues --- 0.29768 0.29921 0.30126 0.31101 0.31796 Eigenvalues --- 0.32194 0.34938 0.34939 0.37395 0.39206 Eigenvalues --- 0.42485 0.48080 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 D45 1 0.35585 0.33527 0.25524 0.24834 0.21074 D51 D17 D2 D22 D1 1 -0.21028 -0.18142 0.17726 -0.17280 0.16831 RFO step: Lambda0=9.152062936D-06 Lambda=-2.22935337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675416 RMS(Int)= 0.00003268 Iteration 2 RMS(Cart)= 0.00002543 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 -0.00022 0.00000 -0.00084 -0.00085 2.04936 R2 2.05472 0.00002 0.00000 0.00026 0.00027 2.05499 R3 2.62002 -0.00065 0.00000 -0.00178 -0.00178 2.61824 R4 4.30319 -0.00082 0.00000 -0.00859 -0.00860 4.29459 R5 4.84375 -0.00105 0.00000 -0.02534 -0.02533 4.81841 R6 4.84132 -0.00101 0.00000 -0.02310 -0.02309 4.81823 R7 4.62916 -0.00072 0.00000 -0.02284 -0.02282 4.60634 R8 5.21114 -0.00021 0.00000 0.00129 0.00127 5.21240 R9 2.05828 -0.00006 0.00000 -0.00019 -0.00019 2.05809 R10 2.65305 0.00082 0.00000 0.00268 0.00268 2.65573 R11 2.05809 -0.00001 0.00000 -0.00006 -0.00006 2.05803 R12 2.62101 -0.00077 0.00000 -0.00230 -0.00230 2.61871 R13 2.05484 0.00000 0.00000 0.00018 0.00020 2.05503 R14 2.05005 -0.00016 0.00000 -0.00069 -0.00070 2.04935 R15 4.82120 -0.00095 0.00000 -0.02000 -0.02000 4.80119 R16 4.27799 -0.00072 0.00000 -0.00377 -0.00378 4.27422 R17 4.82562 -0.00097 0.00000 -0.02124 -0.02125 4.80437 R18 5.18561 -0.00018 0.00000 0.00347 0.00346 5.18906 R19 4.61271 -0.00062 0.00000 -0.01869 -0.01867 4.59404 R20 2.05432 0.00018 0.00000 -0.00067 -0.00067 2.05365 R21 2.63041 -0.00102 0.00000 -0.00286 -0.00287 2.62754 R22 2.05069 -0.00002 0.00000 -0.00080 -0.00080 2.04989 R23 2.05088 -0.00010 0.00000 -0.00101 -0.00101 2.04987 R24 2.05430 0.00017 0.00000 -0.00075 -0.00076 2.05355 A1 1.99982 -0.00049 0.00000 -0.00126 -0.00128 1.99854 A2 2.09478 0.00056 0.00000 0.00504 0.00501 2.09979 A3 1.92327 0.00007 0.00000 -0.00531 -0.00530 1.91798 A4 1.23970 -0.00027 0.00000 -0.00915 -0.00915 1.23055 A5 2.09266 0.00010 0.00000 0.00072 0.00072 2.09338 A6 1.55039 0.00021 0.00000 0.00508 0.00509 1.55548 A7 1.60458 0.00030 0.00000 0.00352 0.00353 1.60811 A8 1.79139 -0.00071 0.00000 -0.00726 -0.00725 1.78414 A9 1.64754 -0.00065 0.00000 -0.00922 -0.00923 1.63831 A10 2.22431 -0.00058 0.00000 -0.00496 -0.00495 2.21935 A11 0.73059 0.00019 0.00000 0.00451 0.00451 0.73511 A12 2.07146 0.00003 0.00000 0.00090 0.00091 2.07237 A13 2.12439 0.00026 0.00000 0.00136 0.00133 2.12572 A14 2.06169 -0.00026 0.00000 -0.00227 -0.00226 2.05943 A15 2.06153 -0.00021 0.00000 -0.00208 -0.00207 2.05946 A16 2.12386 0.00022 0.00000 0.00089 0.00087 2.12473 A17 2.07177 0.00001 0.00000 0.00092 0.00093 2.07270 A18 2.09133 0.00012 0.00000 0.00166 0.00165 2.09298 A19 2.09395 0.00054 0.00000 0.00512 0.00509 2.09904 A20 2.23138 -0.00058 0.00000 -0.00609 -0.00609 2.22529 A21 1.79643 -0.00071 0.00000 -0.00818 -0.00816 1.78826 A22 1.65099 -0.00067 0.00000 -0.00998 -0.00999 1.64100 A23 1.99874 -0.00047 0.00000 -0.00110 -0.00114 1.99760 A24 1.60140 0.00026 0.00000 0.00227 0.00229 1.60368 A25 1.54855 0.00019 0.00000 0.00403 0.00405 1.55260 A26 1.24242 -0.00025 0.00000 -0.00900 -0.00900 1.23341 A27 1.92827 0.00008 0.00000 -0.00573 -0.00572 1.92254 A28 0.73335 0.00020 0.00000 0.00400 0.00400 0.73735 A29 1.90211 0.00034 0.00000 0.00155 0.00154 1.90365 A30 0.71107 -0.00010 0.00000 0.00008 0.00006 0.71113 A31 1.42771 -0.00014 0.00000 -0.00862 -0.00859 1.41912 A32 2.29462 0.00032 0.00000 0.00097 0.00096 2.29558 A33 1.38025 -0.00018 0.00000 -0.00737 -0.00735 1.37290 A34 1.33509 -0.00043 0.00000 -0.00976 -0.00976 1.32533 A35 1.72031 0.00052 0.00000 0.00084 0.00087 1.72118 A36 2.06238 -0.00020 0.00000 -0.00789 -0.00789 2.05449 A37 2.08776 -0.00006 0.00000 0.00216 0.00212 2.08988 A38 2.00384 0.00007 0.00000 0.00405 0.00397 2.00781 A39 2.08689 0.00000 0.00000 0.00190 0.00185 2.08874 A40 1.89855 0.00031 0.00000 0.00151 0.00150 1.90005 A41 0.70787 -0.00010 0.00000 0.00042 0.00040 0.70827 A42 1.71873 0.00051 0.00000 0.00074 0.00076 1.71949 A43 2.05785 -0.00019 0.00000 -0.00731 -0.00730 2.05055 A44 1.33405 -0.00043 0.00000 -0.00943 -0.00944 1.32461 A45 2.28877 0.00029 0.00000 0.00097 0.00095 2.28973 A46 1.37853 -0.00017 0.00000 -0.00722 -0.00720 1.37133 A47 1.42815 -0.00010 0.00000 -0.00785 -0.00783 1.42033 A48 2.08804 0.00001 0.00000 0.00170 0.00166 2.08970 A49 2.08929 -0.00007 0.00000 0.00172 0.00169 2.09098 A50 2.00486 0.00007 0.00000 0.00414 0.00407 2.00893 D1 2.78433 0.00014 0.00000 0.01722 0.01724 2.80157 D2 -0.60325 0.00025 0.00000 0.01682 0.01685 -0.58640 D3 0.12378 -0.00013 0.00000 0.00697 0.00697 0.13075 D4 3.01938 -0.00002 0.00000 0.00658 0.00658 3.02597 D5 -1.88511 -0.00007 0.00000 0.00499 0.00499 -1.88012 D6 1.01049 0.00003 0.00000 0.00460 0.00460 1.01509 D7 -1.46763 -0.00001 0.00000 0.00635 0.00635 -1.46128 D8 1.42797 0.00010 0.00000 0.00596 0.00596 1.43393 D9 -1.95845 -0.00012 0.00000 0.00565 0.00564 -1.95281 D10 0.93716 -0.00002 0.00000 0.00526 0.00525 0.94240 D11 -0.86588 0.00004 0.00000 -0.00262 -0.00262 -0.86850 D12 -2.89739 -0.00011 0.00000 0.00105 0.00105 -2.89634 D13 -0.00219 0.00001 0.00000 -0.00009 -0.00009 -0.00228 D14 -0.00046 0.00002 0.00000 0.00109 0.00109 0.00063 D15 2.89474 0.00015 0.00000 -0.00005 -0.00005 2.89469 D16 -3.02362 0.00008 0.00000 -0.00333 -0.00333 -3.02695 D17 0.60687 -0.00023 0.00000 -0.01613 -0.01616 0.59071 D18 -0.94060 0.00002 0.00000 -0.00418 -0.00417 -0.94477 D19 -1.01349 -0.00001 0.00000 -0.00325 -0.00325 -1.01674 D20 -1.43247 -0.00008 0.00000 -0.00426 -0.00425 -1.43673 D21 -0.12982 0.00017 0.00000 -0.00489 -0.00488 -0.13470 D22 -2.78252 -0.00014 0.00000 -0.01768 -0.01771 -2.80023 D23 1.95320 0.00012 0.00000 -0.00573 -0.00572 1.94748 D24 1.88031 0.00009 0.00000 -0.00481 -0.00481 1.87550 D25 1.46133 0.00002 0.00000 -0.00581 -0.00581 1.45552 D26 0.86812 -0.00001 0.00000 0.00276 0.00277 0.87090 D27 -0.00086 0.00001 0.00000 -0.00009 -0.00009 -0.00095 D28 0.43289 0.00017 0.00000 0.00188 0.00189 0.43477 D29 -0.04112 -0.00006 0.00000 0.00120 0.00119 -0.03993 D30 -1.81842 -0.00003 0.00000 0.00981 0.00982 -1.80861 D31 1.81457 -0.00005 0.00000 -0.00851 -0.00851 1.80606 D32 0.03856 0.00006 0.00000 -0.00148 -0.00147 0.03708 D33 0.47230 0.00022 0.00000 0.00049 0.00050 0.47281 D34 -0.00171 -0.00001 0.00000 -0.00019 -0.00019 -0.00190 D35 -1.77901 0.00002 0.00000 0.00842 0.00843 -1.77057 D36 1.85399 0.00000 0.00000 -0.00990 -0.00989 1.84410 D37 -0.43608 -0.00015 0.00000 -0.00167 -0.00167 -0.43775 D38 -0.00234 0.00001 0.00000 0.00030 0.00031 -0.00203 D39 -0.47635 -0.00022 0.00000 -0.00038 -0.00039 -0.47673 D40 -2.25365 -0.00018 0.00000 0.00823 0.00824 -2.24541 D41 1.37935 -0.00021 0.00000 -0.01008 -0.01009 1.36926 D42 -1.81977 0.00007 0.00000 0.00900 0.00901 -1.81076 D43 -1.38602 0.00022 0.00000 0.01097 0.01098 -1.37504 D44 -1.86004 0.00000 0.00000 0.01029 0.01029 -1.84974 D45 2.64585 0.00003 0.00000 0.01890 0.01891 2.66476 D46 -0.00434 0.00001 0.00000 0.00059 0.00059 -0.00375 D47 1.82182 0.00003 0.00000 -0.01015 -0.01016 1.81166 D48 2.25556 0.00019 0.00000 -0.00818 -0.00818 2.24738 D49 1.78155 -0.00004 0.00000 -0.00886 -0.00888 1.77268 D50 0.00426 0.00000 0.00000 -0.00025 -0.00025 0.00400 D51 -2.64593 -0.00003 0.00000 -0.01857 -0.01858 -2.66451 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.030038 0.001800 NO RMS Displacement 0.006751 0.001200 NO Predicted change in Energy=-1.078755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012100 0.072039 0.009948 2 1 0 -0.040949 -0.055271 1.085619 3 1 0 1.020731 0.061241 -0.396379 4 6 0 -0.998809 0.735653 -0.666307 5 1 0 -0.791762 1.132600 -1.659128 6 6 0 -2.339647 0.661217 -0.252026 7 1 0 -3.108183 1.003433 -0.943619 8 6 0 -2.720838 -0.082381 0.853456 9 1 0 -3.775886 -0.207186 1.085632 10 1 0 -2.059717 -0.168298 1.708801 11 1 0 -2.244935 -2.536838 1.305371 12 6 0 -2.005202 -2.159315 0.314906 13 6 0 -0.678201 -2.090660 -0.094565 14 1 0 -2.789873 -2.279159 -0.424436 15 1 0 -0.437037 -2.153626 -1.150286 16 1 0 0.112121 -2.411375 0.578807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084477 0.000000 3 H 1.087453 1.826761 0.000000 4 C 1.385511 2.147627 2.146214 0.000000 5 H 2.134666 3.083568 2.455092 1.089096 0.000000 6 C 2.438539 2.754389 3.416569 1.405352 2.144314 7 H 3.393074 3.827086 4.270261 2.144310 2.427848 8 C 2.864316 2.690064 3.947411 2.438082 3.392727 9 H 3.947645 3.738025 5.027518 3.416195 4.270097 10 H 2.690035 2.115787 3.738131 2.753868 3.826616 11 H 3.684911 3.326262 4.506721 4.018649 4.936065 12 C 3.023483 2.979814 3.820087 3.218143 4.025661 13 C 2.272599 2.437568 2.758285 2.901331 3.584712 14 H 3.683460 3.844805 4.472019 3.515039 4.142102 15 H 2.549795 3.091804 2.756646 2.982911 3.344253 16 H 2.549697 2.414854 2.808983 3.562059 4.287787 6 7 8 9 10 6 C 0.000000 7 H 1.089064 0.000000 8 C 1.385762 2.135066 0.000000 9 H 2.146215 2.455460 1.087477 0.000000 10 H 2.147394 3.083434 1.084472 1.826223 0.000000 11 H 3.558372 4.282134 2.540683 2.796315 2.409780 12 C 2.896320 3.578188 2.261819 2.745933 2.431062 13 C 3.218389 4.024813 3.017333 3.812610 2.975936 14 H 2.979638 3.338605 2.542363 2.746925 3.088618 15 H 3.514276 4.140623 3.677062 4.464960 3.840442 16 H 4.017745 4.934477 3.677677 4.497991 3.320416 11 12 13 14 15 11 H 0.000000 12 C 1.086746 0.000000 13 C 2.147918 1.390436 0.000000 14 H 1.831827 1.084757 2.145578 0.000000 15 H 3.073369 2.146150 1.084744 2.465452 0.000000 16 H 2.469686 2.148543 1.086691 3.073361 1.832422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460634 -1.430251 0.491923 2 1 0 0.150707 -1.059481 1.462781 3 1 0 0.422142 -2.512129 0.388914 4 6 0 1.330328 -0.691286 -0.293701 5 1 0 1.874357 -1.196734 -1.090371 6 6 0 1.316849 0.714001 -0.292650 7 1 0 1.850546 1.230996 -1.088856 8 6 0 0.430672 1.433908 0.492692 9 1 0 0.371824 2.515136 0.392241 10 1 0 0.129576 1.056200 1.463648 11 1 0 -2.099890 1.218739 0.563590 12 6 0 -1.578535 0.683605 -0.225610 13 6 0 -1.570199 -0.706806 -0.227142 14 1 0 -1.487230 1.222254 -1.162742 15 1 0 -1.468752 -1.243128 -1.164552 16 1 0 -2.081772 -1.250880 0.562271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3484915 3.4544343 2.2599201 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 223.9592204841 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543839157 A.U. after 11 cycles Convg = 0.9033D-08 -V/T = 2.0104 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 -0.000490611 -0.000883902 -0.000361706 2 1 0.000344476 -0.000372372 -0.000232988 3 1 -0.000134699 -0.000343200 -0.000005448 4 6 0.000182389 -0.000892852 0.000038559 5 1 0.000139404 0.000324338 0.000171804 6 6 0.000026685 -0.000977863 0.000004989 7 1 -0.000060656 0.000326170 0.000243102 8 6 0.000210452 -0.000687491 -0.000447141 9 1 0.000120439 -0.000299673 -0.000096994 10 1 -0.000370124 -0.000326351 0.000033261 11 1 -0.000065136 0.000679899 0.000040521 12 6 0.000840972 0.000885759 -0.000337293 13 6 -0.000941098 0.001050659 0.000261201 14 1 -0.000025875 0.000387365 0.000352631 15 1 0.000202460 0.000419530 0.000330837 16 1 0.000020923 0.000709982 0.000004665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050659 RMS 0.000457013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827547 RMS 0.000196751 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00774 0.00449 0.01593 0.01883 0.02062 Eigenvalues --- 0.02397 0.02552 0.03722 0.03881 0.03933 Eigenvalues --- 0.04574 0.05182 0.05373 0.05587 0.05731 Eigenvalues --- 0.09449 0.09758 0.12581 0.12816 0.13093 Eigenvalues --- 0.14060 0.14670 0.14726 0.14834 0.15627 Eigenvalues --- 0.15943 0.16309 0.19175 0.28150 0.28293 Eigenvalues --- 0.29758 0.29869 0.30105 0.31119 0.31806 Eigenvalues --- 0.32228 0.34938 0.34939 0.37327 0.39213 Eigenvalues --- 0.42365 0.48060 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 D51 1 0.37219 0.36042 0.25280 0.25001 -0.18215 D45 R17 R5 R15 D17 1 0.18203 0.17833 0.17401 0.15570 -0.15429 RFO step: Lambda0=3.067253529D-05 Lambda=-8.38109695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451417 RMS(Int)= 0.00004643 Iteration 2 RMS(Cart)= 0.00003610 RMS(Int)= 0.00003075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04936 -0.00014 0.00000 -0.00140 -0.00139 2.04797 R2 2.05499 0.00000 0.00000 -0.00077 -0.00075 2.05424 R3 2.61824 -0.00055 0.00000 -0.00650 -0.00650 2.61174 R4 4.29459 -0.00047 0.00000 0.00873 0.00872 4.30331 R5 4.81841 -0.00056 0.00000 -0.01177 -0.01176 4.80665 R6 4.81823 -0.00059 0.00000 -0.01453 -0.01454 4.80369 R7 4.60634 -0.00035 0.00000 -0.01209 -0.01208 4.59425 R8 5.21240 -0.00026 0.00000 0.00805 0.00803 5.22043 R9 2.05809 -0.00001 0.00000 -0.00005 -0.00005 2.05804 R10 2.65573 0.00012 0.00000 0.00489 0.00490 2.66063 R11 2.05803 -0.00001 0.00000 -0.00011 -0.00011 2.05793 R12 2.61871 -0.00049 0.00000 -0.00680 -0.00679 2.61192 R13 2.05503 0.00000 0.00000 -0.00072 -0.00070 2.05434 R14 2.04935 -0.00014 0.00000 -0.00151 -0.00149 2.04786 R15 4.80119 -0.00055 0.00000 -0.00595 -0.00596 4.79524 R16 4.27422 -0.00042 0.00000 0.02149 0.02147 4.29569 R17 4.80437 -0.00050 0.00000 -0.00318 -0.00317 4.80120 R18 5.18906 -0.00022 0.00000 0.01684 0.01682 5.20588 R19 4.59404 -0.00027 0.00000 -0.00371 -0.00369 4.59035 R20 2.05365 0.00009 0.00000 -0.00111 -0.00109 2.05256 R21 2.62754 -0.00083 0.00000 -0.00978 -0.00979 2.61775 R22 2.04989 -0.00006 0.00000 -0.00168 -0.00167 2.04822 R23 2.04987 -0.00007 0.00000 -0.00160 -0.00159 2.04828 R24 2.05355 0.00009 0.00000 -0.00109 -0.00108 2.05247 A1 1.99854 -0.00025 0.00000 -0.00009 -0.00014 1.99840 A2 2.09979 0.00027 0.00000 0.00531 0.00526 2.10505 A3 1.91798 0.00006 0.00000 -0.00959 -0.00959 1.90839 A4 1.23055 -0.00011 0.00000 -0.01200 -0.01199 1.21856 A5 2.09338 0.00004 0.00000 0.00149 0.00146 2.09485 A6 1.55548 0.00000 0.00000 -0.00068 -0.00068 1.55481 A7 1.60811 0.00009 0.00000 0.00036 0.00038 1.60850 A8 1.78414 -0.00027 0.00000 -0.00488 -0.00486 1.77929 A9 1.63831 -0.00019 0.00000 -0.00460 -0.00458 1.63373 A10 2.21935 -0.00019 0.00000 -0.00366 -0.00366 2.21569 A11 0.73511 0.00007 0.00000 0.00216 0.00214 0.73725 A12 2.07237 -0.00009 0.00000 -0.00103 -0.00103 2.07133 A13 2.12572 0.00012 0.00000 0.00370 0.00369 2.12941 A14 2.05943 -0.00002 0.00000 -0.00148 -0.00148 2.05795 A15 2.05946 -0.00002 0.00000 -0.00177 -0.00178 2.05768 A16 2.12473 0.00014 0.00000 0.00367 0.00366 2.12839 A17 2.07270 -0.00011 0.00000 -0.00051 -0.00052 2.07217 A18 2.09298 0.00004 0.00000 0.00392 0.00385 2.09683 A19 2.09904 0.00026 0.00000 0.00575 0.00566 2.10470 A20 2.22529 -0.00022 0.00000 -0.00750 -0.00751 2.21778 A21 1.78826 -0.00029 0.00000 -0.00794 -0.00791 1.78035 A22 1.64100 -0.00021 0.00000 -0.00695 -0.00694 1.63406 A23 1.99760 -0.00024 0.00000 0.00000 -0.00010 1.99750 A24 1.60368 0.00010 0.00000 -0.00114 -0.00110 1.60258 A25 1.55260 0.00000 0.00000 -0.00188 -0.00185 1.55074 A26 1.23341 -0.00009 0.00000 -0.01295 -0.01294 1.22048 A27 1.92254 0.00008 0.00000 -0.01200 -0.01200 1.91055 A28 0.73735 0.00007 0.00000 0.00070 0.00067 0.73802 A29 1.90365 0.00015 0.00000 0.00129 0.00128 1.90493 A30 0.71113 -0.00005 0.00000 -0.00211 -0.00213 0.70900 A31 1.41912 -0.00006 0.00000 -0.01163 -0.01158 1.40754 A32 2.29558 0.00015 0.00000 -0.00009 -0.00009 2.29549 A33 1.37290 -0.00012 0.00000 -0.01093 -0.01089 1.36201 A34 1.32533 -0.00023 0.00000 -0.01412 -0.01411 1.31122 A35 1.72118 0.00028 0.00000 0.00327 0.00330 1.72448 A36 2.05449 -0.00010 0.00000 -0.01276 -0.01275 2.04174 A37 2.08988 0.00001 0.00000 0.00521 0.00512 2.09500 A38 2.00781 -0.00010 0.00000 0.00200 0.00186 2.00967 A39 2.08874 0.00008 0.00000 0.00370 0.00361 2.09235 A40 1.90005 0.00017 0.00000 0.00223 0.00222 1.90227 A41 0.70827 -0.00005 0.00000 -0.00081 -0.00083 0.70745 A42 1.71949 0.00029 0.00000 0.00350 0.00352 1.72302 A43 2.05055 -0.00010 0.00000 -0.01018 -0.01018 2.04037 A44 1.32461 -0.00023 0.00000 -0.01326 -0.01326 1.31135 A45 2.28973 0.00017 0.00000 0.00135 0.00135 2.29107 A46 1.37133 -0.00013 0.00000 -0.00971 -0.00968 1.36165 A47 1.42033 -0.00007 0.00000 -0.01015 -0.01011 1.41022 A48 2.08970 0.00009 0.00000 0.00298 0.00292 2.09262 A49 2.09098 0.00001 0.00000 0.00364 0.00358 2.09456 A50 2.00893 -0.00011 0.00000 0.00230 0.00220 2.01113 D1 2.80157 -0.00011 0.00000 0.00962 0.00965 2.81122 D2 -0.58640 -0.00004 0.00000 0.01501 0.01504 -0.57136 D3 0.13075 -0.00017 0.00000 -0.00657 -0.00658 0.12418 D4 3.02597 -0.00011 0.00000 -0.00118 -0.00118 3.02478 D5 -1.88012 -0.00013 0.00000 -0.00406 -0.00405 -1.88417 D6 1.01509 -0.00006 0.00000 0.00133 0.00134 1.01643 D7 -1.46128 -0.00007 0.00000 -0.00324 -0.00326 -1.46454 D8 1.43393 0.00000 0.00000 0.00215 0.00213 1.43607 D9 -1.95281 -0.00016 0.00000 -0.00496 -0.00497 -1.95778 D10 0.94240 -0.00010 0.00000 0.00043 0.00042 0.94282 D11 -0.86850 0.00007 0.00000 0.00110 0.00111 -0.86739 D12 -2.89634 -0.00005 0.00000 -0.00460 -0.00460 -2.90094 D13 -0.00228 0.00002 0.00000 0.00170 0.00170 -0.00058 D14 0.00063 0.00000 0.00000 0.00081 0.00081 0.00143 D15 2.89469 0.00007 0.00000 0.00711 0.00710 2.90179 D16 -3.02695 0.00011 0.00000 0.00553 0.00556 -3.02139 D17 0.59071 0.00004 0.00000 -0.01756 -0.01760 0.57311 D18 -0.94477 0.00009 0.00000 0.00016 0.00017 -0.94460 D19 -1.01674 0.00005 0.00000 -0.00032 -0.00033 -1.01707 D20 -1.43673 0.00000 0.00000 -0.00033 -0.00032 -1.43704 D21 -0.13470 0.00019 0.00000 0.01171 0.01174 -0.12296 D22 -2.80023 0.00012 0.00000 -0.01138 -0.01142 -2.81165 D23 1.94748 0.00017 0.00000 0.00635 0.00635 1.95383 D24 1.87550 0.00013 0.00000 0.00587 0.00585 1.88136 D25 1.45552 0.00008 0.00000 0.00585 0.00587 1.46138 D26 0.87090 -0.00008 0.00000 -0.00167 -0.00166 0.86924 D27 -0.00095 -0.00001 0.00000 0.00019 0.00019 -0.00076 D28 0.43477 0.00008 0.00000 0.00168 0.00167 0.43644 D29 -0.03993 -0.00007 0.00000 -0.00061 -0.00062 -0.04055 D30 -1.80861 -0.00009 0.00000 0.01023 0.01024 -1.79837 D31 1.80606 -0.00003 0.00000 -0.01154 -0.01156 1.79451 D32 0.03708 0.00006 0.00000 0.00098 0.00099 0.03808 D33 0.47281 0.00015 0.00000 0.00247 0.00246 0.47527 D34 -0.00190 0.00000 0.00000 0.00018 0.00018 -0.00172 D35 -1.77057 -0.00002 0.00000 0.01101 0.01103 -1.75954 D36 1.84410 0.00004 0.00000 -0.01075 -0.01076 1.83334 D37 -0.43775 -0.00008 0.00000 -0.00045 -0.00043 -0.43818 D38 -0.00203 0.00000 0.00000 0.00103 0.00104 -0.00099 D39 -0.47673 -0.00014 0.00000 -0.00125 -0.00124 -0.47798 D40 -2.24541 -0.00016 0.00000 0.00958 0.00961 -2.23580 D41 1.36926 -0.00011 0.00000 -0.01218 -0.01218 1.35708 D42 -1.81076 0.00003 0.00000 0.01381 0.01383 -1.79693 D43 -1.37504 0.00011 0.00000 0.01529 0.01530 -1.35974 D44 -1.84974 -0.00003 0.00000 0.01301 0.01302 -1.83673 D45 2.66476 -0.00005 0.00000 0.02384 0.02387 2.68864 D46 -0.00375 0.00001 0.00000 0.00207 0.00208 -0.00167 D47 1.81166 0.00007 0.00000 -0.01213 -0.01214 1.79952 D48 2.24738 0.00016 0.00000 -0.01064 -0.01067 2.23671 D49 1.77268 0.00001 0.00000 -0.01293 -0.01295 1.75972 D50 0.00400 -0.00001 0.00000 -0.00210 -0.00210 0.00190 D51 -2.66451 0.00005 0.00000 -0.02386 -0.02389 -2.68841 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.019258 0.001800 NO RMS Displacement 0.004518 0.001200 NO Predicted change in Energy=-2.648796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014559 0.073126 0.008795 2 1 0 -0.037016 -0.065462 1.082399 3 1 0 1.022023 0.061588 -0.399346 4 6 0 -0.997243 0.730308 -0.665367 5 1 0 -0.791244 1.128399 -1.657919 6 6 0 -2.340656 0.656977 -0.250436 7 1 0 -3.107380 1.000739 -0.943186 8 6 0 -2.725523 -0.077490 0.855381 9 1 0 -3.780264 -0.206067 1.085151 10 1 0 -2.065281 -0.175995 1.709046 11 1 0 -2.245348 -2.527945 1.306775 12 6 0 -2.001598 -2.162995 0.313217 13 6 0 -0.679644 -2.093218 -0.094820 14 1 0 -2.789113 -2.271920 -0.423486 15 1 0 -0.436325 -2.145941 -1.149741 16 1 0 0.113966 -2.402026 0.579330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083739 0.000000 3 H 1.087058 1.825725 0.000000 4 C 1.382073 2.147084 2.143685 0.000000 5 H 2.130929 3.082776 2.451536 1.089069 0.000000 6 C 2.440312 2.757739 3.418226 1.407943 2.145676 7 H 3.393116 3.829740 4.269629 2.145459 2.427267 8 C 2.871836 2.698102 3.954463 2.439706 3.392975 9 H 3.954386 3.745889 5.033620 3.418525 4.270769 10 H 2.697896 2.125738 3.746092 2.756796 3.828977 11 H 3.682051 3.315253 4.504691 4.007908 4.926732 12 C 3.026186 2.975041 3.820837 3.215207 4.022886 13 C 2.277213 2.431175 2.762534 2.898050 3.582534 14 H 3.680582 3.835386 4.468847 3.504665 4.132490 15 H 2.543572 3.077383 2.750100 2.970194 3.332494 16 H 2.542001 2.394871 2.802101 3.549024 4.276517 6 7 8 9 10 6 C 0.000000 7 H 1.089008 0.000000 8 C 1.382171 2.131487 0.000000 9 H 2.145019 2.454242 1.087108 0.000000 10 H 2.146915 3.083019 1.083681 1.825189 0.000000 11 H 3.546508 4.272825 2.537529 2.792168 2.392888 12 C 2.895670 3.579178 2.273179 2.754833 2.429108 13 C 3.216637 4.023207 3.025172 3.816742 2.974839 14 H 2.968080 3.328915 2.540683 2.743377 3.076447 15 H 3.505934 4.132649 3.679597 4.465398 3.834950 16 H 4.008888 4.926859 3.679996 4.499236 3.313697 11 12 13 14 15 11 H 0.000000 12 C 1.086168 0.000000 13 C 2.145900 1.385253 0.000000 14 H 1.831675 1.083871 2.142386 0.000000 15 H 3.074568 2.142572 1.083901 2.465549 0.000000 16 H 2.472124 2.145592 1.086120 3.074156 1.832508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454599 -1.435383 0.492505 2 1 0 0.136542 -1.063619 1.459521 3 1 0 0.409428 -2.516469 0.388059 4 6 0 1.321613 -0.700264 -0.293632 5 1 0 1.863424 -1.208397 -1.090072 6 6 0 1.317606 0.707673 -0.293401 7 1 0 1.855419 1.218857 -1.090513 8 6 0 0.445353 1.436437 0.493030 9 1 0 0.389483 2.517111 0.388971 10 1 0 0.130636 1.062111 1.460087 11 1 0 -2.082825 1.231720 0.566925 12 6 0 -1.577230 0.688892 -0.226468 13 6 0 -1.575666 -0.696360 -0.226917 14 1 0 -1.472751 1.229329 -1.160164 15 1 0 -1.468207 -1.236216 -1.160646 16 1 0 -2.078814 -1.240401 0.567135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3385833 3.4583937 2.2587449 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 224.0219946676 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=19757727. SCF Done: E(RB3LYP) = -234.543878313 A.U. after 10 cycles Convg = 0.7014D-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 0.000232585 0.000268304 0.000028318 2 1 0.000099661 -0.000210718 0.000184747 3 1 0.000107111 -0.000326333 -0.000169298 4 6 -0.000523968 0.000208107 -0.000180524 5 1 0.000025135 0.000172436 0.000054281 6 6 0.000341500 0.000105844 -0.000471596 7 1 -0.000075133 0.000181570 0.000091948 8 6 -0.000234377 0.000062498 0.000180385 9 1 -0.000152896 -0.000114690 -0.000171229 10 1 0.000100752 -0.000162382 0.000241988 11 1 -0.000015005 0.000257467 0.000232717 12 6 -0.000025449 -0.000600959 -0.000028497 13 6 -0.000054554 -0.000406934 0.000034525 14 1 -0.000349594 0.000127689 -0.000013295 15 1 0.000313473 0.000131610 -0.000133446 16 1 0.000210759 0.000306491 0.000118976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600959 RMS 0.000226981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000546370 RMS 0.000119563 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01137 0.00466 0.01624 0.01883 0.02061 Eigenvalues --- 0.02192 0.02545 0.03724 0.03879 0.03897 Eigenvalues --- 0.04530 0.05184 0.05328 0.05550 0.05676 Eigenvalues --- 0.09470 0.09792 0.12586 0.12796 0.13119 Eigenvalues --- 0.14035 0.14705 0.14765 0.14872 0.15647 Eigenvalues --- 0.15939 0.16285 0.19180 0.28226 0.28371 Eigenvalues --- 0.29776 0.29875 0.30136 0.31182 0.31858 Eigenvalues --- 0.32304 0.34938 0.34939 0.37286 0.39237 Eigenvalues --- 0.42342 0.48059 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 D51 1 0.36332 0.36011 0.24480 0.24014 -0.19631 D45 R17 R5 D17 D2 1 0.19547 0.16440 0.16376 -0.15216 0.14674 RFO step: Lambda0=7.770619958D-06 Lambda=-1.21212442D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140081 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04797 0.00016 0.00000 0.00073 0.00073 2.04870 R2 2.05424 0.00013 0.00000 0.00054 0.00054 2.05478 R3 2.61174 0.00055 0.00000 0.00357 0.00357 2.61531 R4 4.30331 0.00014 0.00000 -0.01078 -0.01078 4.29253 R5 4.80665 0.00003 0.00000 -0.00741 -0.00741 4.79924 R6 4.80369 -0.00001 0.00000 -0.00812 -0.00812 4.79557 R7 4.59425 -0.00003 0.00000 -0.00495 -0.00495 4.58930 R8 5.22043 0.00000 0.00000 -0.00909 -0.00909 5.21134 R9 2.05804 0.00002 0.00000 0.00005 0.00005 2.05809 R10 2.66063 -0.00011 0.00000 -0.00252 -0.00252 2.65811 R11 2.05793 0.00005 0.00000 0.00014 0.00014 2.05806 R12 2.61192 0.00048 0.00000 0.00347 0.00347 2.61539 R13 2.05434 0.00007 0.00000 0.00048 0.00048 2.05482 R14 2.04786 0.00019 0.00000 0.00088 0.00088 2.04874 R15 4.79524 0.00001 0.00000 -0.00787 -0.00787 4.78737 R16 4.29569 0.00010 0.00000 -0.01107 -0.01107 4.28461 R17 4.80120 0.00005 0.00000 -0.00731 -0.00731 4.79389 R18 5.20588 0.00005 0.00000 -0.00797 -0.00797 5.19791 R19 4.59035 0.00000 0.00000 -0.00436 -0.00436 4.58599 R20 2.05256 0.00008 0.00000 0.00032 0.00032 2.05288 R21 2.61775 0.00052 0.00000 0.00459 0.00459 2.62234 R22 2.04822 0.00022 0.00000 0.00086 0.00086 2.04908 R23 2.04828 0.00019 0.00000 0.00071 0.00071 2.04899 R24 2.05247 0.00009 0.00000 0.00029 0.00029 2.05276 A1 1.99840 -0.00007 0.00000 -0.00028 -0.00028 1.99812 A2 2.10505 0.00007 0.00000 -0.00077 -0.00077 2.10428 A3 1.90839 -0.00010 0.00000 0.00310 0.00310 1.91149 A4 1.21856 -0.00014 0.00000 0.00161 0.00160 1.22016 A5 2.09485 0.00005 0.00000 -0.00068 -0.00068 2.09417 A6 1.55481 -0.00020 0.00000 -0.00055 -0.00055 1.55426 A7 1.60850 -0.00013 0.00000 0.00007 0.00007 1.60856 A8 1.77929 0.00008 0.00000 0.00132 0.00132 1.78061 A9 1.63373 0.00014 0.00000 0.00128 0.00128 1.63501 A10 2.21569 0.00010 0.00000 0.00212 0.00212 2.21781 A11 0.73725 0.00001 0.00000 0.00133 0.00133 0.73858 A12 2.07133 0.00004 0.00000 0.00029 0.00029 2.07163 A13 2.12941 -0.00002 0.00000 -0.00070 -0.00071 2.12871 A14 2.05795 -0.00003 0.00000 0.00048 0.00049 2.05843 A15 2.05768 0.00001 0.00000 0.00080 0.00080 2.05849 A16 2.12839 0.00004 0.00000 -0.00042 -0.00042 2.12797 A17 2.07217 -0.00005 0.00000 -0.00019 -0.00019 2.07199 A18 2.09683 -0.00007 0.00000 -0.00161 -0.00161 2.09522 A19 2.10470 0.00007 0.00000 -0.00070 -0.00071 2.10399 A20 2.21778 0.00011 0.00000 0.00213 0.00213 2.21991 A21 1.78035 0.00009 0.00000 0.00137 0.00137 1.78171 A22 1.63406 0.00014 0.00000 0.00123 0.00123 1.63529 A23 1.99750 0.00001 0.00000 0.00009 0.00009 1.99758 A24 1.60258 -0.00001 0.00000 0.00123 0.00123 1.60382 A25 1.55074 -0.00016 0.00000 0.00011 0.00011 1.55085 A26 1.22048 -0.00014 0.00000 0.00184 0.00184 1.22231 A27 1.91055 -0.00007 0.00000 0.00355 0.00355 1.91410 A28 0.73802 0.00002 0.00000 0.00146 0.00146 0.73948 A29 1.90493 -0.00003 0.00000 -0.00004 -0.00004 1.90489 A30 0.70900 0.00005 0.00000 0.00134 0.00134 0.71033 A31 1.40754 -0.00003 0.00000 0.00127 0.00127 1.40881 A32 2.29549 -0.00002 0.00000 0.00052 0.00052 2.29601 A33 1.36201 -0.00016 0.00000 0.00043 0.00043 1.36244 A34 1.31122 -0.00013 0.00000 0.00028 0.00028 1.31150 A35 1.72448 -0.00001 0.00000 -0.00038 -0.00038 1.72410 A36 2.04174 -0.00006 0.00000 0.00198 0.00197 2.04372 A37 2.09500 0.00002 0.00000 -0.00105 -0.00105 2.09395 A38 2.00967 -0.00011 0.00000 0.00006 0.00006 2.00973 A39 2.09235 0.00016 0.00000 0.00003 0.00003 2.09238 A40 1.90227 0.00001 0.00000 0.00036 0.00035 1.90262 A41 0.70745 0.00004 0.00000 0.00138 0.00138 0.70883 A42 1.72302 0.00004 0.00000 -0.00003 -0.00003 1.72299 A43 2.04037 -0.00009 0.00000 0.00181 0.00181 2.04218 A44 1.31135 -0.00014 0.00000 0.00019 0.00019 1.31154 A45 2.29107 0.00004 0.00000 0.00113 0.00113 2.29220 A46 1.36165 -0.00017 0.00000 0.00030 0.00030 1.36195 A47 1.41022 -0.00011 0.00000 0.00060 0.00060 1.41082 A48 2.09262 0.00017 0.00000 0.00008 0.00007 2.09269 A49 2.09456 0.00008 0.00000 -0.00062 -0.00062 2.09394 A50 2.01113 -0.00018 0.00000 -0.00045 -0.00045 2.01068 D1 2.81122 -0.00001 0.00000 -0.00502 -0.00502 2.80620 D2 -0.57136 -0.00001 0.00000 -0.00461 -0.00461 -0.57597 D3 0.12418 -0.00015 0.00000 -0.00060 -0.00060 0.12357 D4 3.02478 -0.00015 0.00000 -0.00019 -0.00019 3.02459 D5 -1.88417 -0.00008 0.00000 -0.00166 -0.00166 -1.88583 D6 1.01643 -0.00008 0.00000 -0.00124 -0.00124 1.01519 D7 -1.46454 0.00000 0.00000 -0.00066 -0.00065 -1.46519 D8 1.43607 -0.00001 0.00000 -0.00024 -0.00024 1.43583 D9 -1.95778 -0.00010 0.00000 -0.00221 -0.00222 -1.96000 D10 0.94282 -0.00010 0.00000 -0.00180 -0.00180 0.94102 D11 -0.86739 0.00007 0.00000 0.00033 0.00033 -0.86707 D12 -2.90094 -0.00002 0.00000 -0.00073 -0.00073 -2.90166 D13 -0.00058 0.00000 0.00000 0.00018 0.00018 -0.00040 D14 0.00143 -0.00001 0.00000 -0.00034 -0.00034 0.00110 D15 2.90179 0.00001 0.00000 0.00056 0.00057 2.90235 D16 -3.02139 0.00008 0.00000 -0.00093 -0.00093 -3.02232 D17 0.57311 0.00002 0.00000 0.00469 0.00469 0.57780 D18 -0.94460 0.00009 0.00000 0.00151 0.00151 -0.94309 D19 -1.01707 0.00005 0.00000 0.00079 0.00079 -1.01629 D20 -1.43704 -0.00002 0.00000 -0.00021 -0.00021 -1.43725 D21 -0.12296 0.00010 0.00000 0.00011 0.00011 -0.12285 D22 -2.81165 0.00005 0.00000 0.00573 0.00573 -2.80592 D23 1.95383 0.00012 0.00000 0.00255 0.00255 1.95638 D24 1.88136 0.00008 0.00000 0.00183 0.00182 1.88318 D25 1.46138 0.00000 0.00000 0.00083 0.00083 1.46221 D26 0.86924 -0.00005 0.00000 -0.00020 -0.00020 0.86904 D27 -0.00076 -0.00001 0.00000 -0.00008 -0.00008 -0.00083 D28 0.43644 0.00005 0.00000 0.00069 0.00069 0.43713 D29 -0.04055 -0.00003 0.00000 -0.00035 -0.00035 -0.04090 D30 -1.79837 0.00003 0.00000 -0.00173 -0.00173 -1.80010 D31 1.79451 -0.00009 0.00000 0.00088 0.00088 1.79538 D32 0.03808 0.00004 0.00000 0.00042 0.00042 0.03849 D33 0.47527 0.00010 0.00000 0.00119 0.00119 0.47646 D34 -0.00172 0.00002 0.00000 0.00015 0.00015 -0.00157 D35 -1.75954 0.00008 0.00000 -0.00124 -0.00123 -1.76077 D36 1.83334 -0.00003 0.00000 0.00137 0.00137 1.83471 D37 -0.43818 -0.00007 0.00000 -0.00082 -0.00082 -0.43900 D38 -0.00099 -0.00001 0.00000 -0.00005 -0.00005 -0.00103 D39 -0.47798 -0.00009 0.00000 -0.00109 -0.00109 -0.47906 D40 -2.23580 -0.00003 0.00000 -0.00247 -0.00247 -2.23827 D41 1.35708 -0.00015 0.00000 0.00014 0.00014 1.35722 D42 -1.79693 0.00008 0.00000 -0.00089 -0.00089 -1.79783 D43 -1.35974 0.00014 0.00000 -0.00012 -0.00012 -1.35986 D44 -1.83673 0.00006 0.00000 -0.00116 -0.00116 -1.83789 D45 2.68864 0.00012 0.00000 -0.00254 -0.00254 2.68609 D46 -0.00167 0.00001 0.00000 0.00006 0.00006 -0.00161 D47 1.79952 -0.00005 0.00000 0.00150 0.00150 1.80101 D48 2.23671 0.00001 0.00000 0.00227 0.00227 2.23898 D49 1.75972 -0.00008 0.00000 0.00122 0.00122 1.76095 D50 0.00190 -0.00002 0.00000 -0.00016 -0.00016 0.00174 D51 -2.68841 -0.00013 0.00000 0.00245 0.00245 -2.68596 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.005993 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-2.174254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014333 0.070181 0.008451 2 1 0 -0.036527 -0.065947 1.082793 3 1 0 1.021972 0.058812 -0.400027 4 6 0 -0.998082 0.730020 -0.666067 5 1 0 -0.791532 1.129963 -1.657788 6 6 0 -2.340198 0.656476 -0.251493 7 1 0 -3.107521 1.002071 -0.942779 8 6 0 -2.725083 -0.080661 0.854835 9 1 0 -3.780372 -0.207935 1.084017 10 1 0 -2.065419 -0.176496 1.709840 11 1 0 -2.245569 -2.526675 1.307625 12 6 0 -2.002828 -2.160706 0.314007 13 6 0 -0.678539 -2.090619 -0.094662 14 1 0 -2.790525 -2.271198 -0.422937 15 1 0 -0.434869 -2.144874 -1.149812 16 1 0 0.114673 -2.400336 0.579789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084125 0.000000 3 H 1.087345 1.826127 0.000000 4 C 1.383960 2.148642 2.145207 0.000000 5 H 2.132817 3.083994 2.453186 1.089095 0.000000 6 C 2.440313 2.758462 3.418106 1.406611 2.144812 7 H 3.393999 3.830745 4.270484 2.144835 2.427221 8 C 2.871153 2.698243 3.954055 2.439853 3.393745 9 H 3.953982 3.746537 5.033493 3.418142 4.270905 10 H 2.698322 2.126455 3.746850 2.757882 3.830214 11 H 3.679493 3.314452 4.503070 4.007212 4.927362 12 C 3.023104 2.974119 3.819099 3.213465 4.022899 13 C 2.271510 2.428554 2.757723 2.895620 3.581659 14 H 3.679046 3.835995 4.468177 3.504180 4.133851 15 H 2.539650 3.076546 2.746051 2.969214 3.333138 16 H 2.537705 2.392748 2.798328 3.548169 4.276794 6 7 8 9 10 6 C 0.000000 7 H 1.089081 0.000000 8 C 1.384005 2.133069 0.000000 9 H 2.145903 2.454535 1.087363 0.000000 10 H 2.148528 3.084053 1.084147 1.825845 0.000000 11 H 3.545738 4.273093 2.533365 2.789655 2.391145 12 C 2.893117 3.578130 2.267319 2.750617 2.426800 13 C 3.214380 4.022933 3.021559 3.815122 2.973807 14 H 2.967063 3.329417 2.536817 2.740030 3.076084 15 H 3.504971 4.133909 3.677590 4.464764 3.835468 16 H 4.007682 4.927182 3.677058 4.498026 3.312896 11 12 13 14 15 11 H 0.000000 12 C 1.086339 0.000000 13 C 2.147588 1.387683 0.000000 14 H 1.832236 1.084325 2.144961 0.000000 15 H 3.076264 2.145114 1.084279 2.468486 0.000000 16 H 2.473145 2.147527 1.086275 3.076087 1.832696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451869 -1.434983 0.492235 2 1 0 0.134698 -1.063969 1.460264 3 1 0 0.407406 -2.516353 0.387439 4 6 0 1.322323 -0.699169 -0.292771 5 1 0 1.866895 -1.207441 -1.087270 6 6 0 1.317549 0.707434 -0.292479 7 1 0 1.857764 1.219763 -1.087327 8 6 0 0.441376 1.436151 0.492864 9 1 0 0.386697 2.517098 0.388352 10 1 0 0.128038 1.062475 1.461141 11 1 0 -2.082650 1.231380 0.565650 12 6 0 -1.574779 0.689669 -0.227287 13 6 0 -1.572566 -0.698012 -0.227694 14 1 0 -1.470812 1.230374 -1.161412 15 1 0 -1.465269 -1.238105 -1.161743 16 1 0 -2.077402 -1.241760 0.565699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3389755 3.4650495 2.2613743 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 224.0508482367 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=19757727. SCF Done: E(RB3LYP) = -234.543885048 A.U. after 9 cycles Convg = 0.6642D-08 -V/T = 2.0103 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 -0.000425948 -0.000196687 -0.000203525 2 1 0.000145116 -0.000009863 -0.000038940 3 1 -0.000067230 -0.000301041 -0.000078924 4 6 0.000039136 -0.000070445 0.000153823 5 1 0.000076622 0.000139461 0.000086160 6 6 0.000083983 -0.000132210 0.000102907 7 1 -0.000038693 0.000142767 0.000129881 8 6 0.000229583 -0.000293090 -0.000347246 9 1 0.000030424 -0.000141517 -0.000138522 10 1 -0.000128040 0.000006488 0.000050134 11 1 0.000033003 0.000117169 0.000042336 12 6 0.000402543 0.000281671 -0.000199739 13 6 -0.000556896 0.000396680 0.000127613 14 1 -0.000020191 -0.000038346 0.000158646 15 1 0.000145735 -0.000047660 0.000121868 16 1 0.000050854 0.000146622 0.000033528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556896 RMS 0.000188907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000507784 RMS 0.000081279 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01600 0.00468 0.01250 0.01883 0.01913 Eigenvalues --- 0.02060 0.02542 0.03721 0.03856 0.03901 Eigenvalues --- 0.04283 0.05182 0.05221 0.05541 0.05604 Eigenvalues --- 0.09456 0.09776 0.12580 0.12720 0.13102 Eigenvalues --- 0.13934 0.14622 0.14765 0.14861 0.15648 Eigenvalues --- 0.15938 0.16233 0.19180 0.28196 0.28339 Eigenvalues --- 0.29758 0.29853 0.30175 0.31164 0.31845 Eigenvalues --- 0.32287 0.34938 0.34939 0.37289 0.39233 Eigenvalues --- 0.42474 0.48048 Eigenvectors required to have negative eigenvalues: R16 R4 R8 R18 R6 1 0.36685 0.36497 0.28436 0.26631 0.19154 R5 R15 R17 D17 D2 1 0.18706 0.18489 0.18378 -0.17733 0.17281 RFO step: Lambda0=4.919413011D-06 Lambda=-1.19236274D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196844 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 -0.00005 0.00000 -0.00030 -0.00030 2.04840 R2 2.05478 0.00005 0.00000 -0.00022 -0.00022 2.05457 R3 2.61531 -0.00024 0.00000 -0.00176 -0.00176 2.61355 R4 4.29253 -0.00007 0.00000 0.00427 0.00427 4.29681 R5 4.79924 -0.00008 0.00000 -0.00116 -0.00116 4.79808 R6 4.79557 -0.00011 0.00000 -0.00416 -0.00416 4.79141 R7 4.58930 -0.00008 0.00000 -0.00184 -0.00184 4.58747 R8 5.21134 -0.00016 0.00000 0.00031 0.00031 5.21165 R9 2.05809 -0.00001 0.00000 -0.00001 -0.00001 2.05808 R10 2.65811 -0.00011 0.00000 0.00111 0.00112 2.65923 R11 2.05806 -0.00001 0.00000 0.00000 0.00000 2.05806 R12 2.61539 -0.00022 0.00000 -0.00192 -0.00192 2.61347 R13 2.05482 0.00002 0.00000 -0.00023 -0.00022 2.05459 R14 2.04874 -0.00006 0.00000 -0.00029 -0.00029 2.04845 R15 4.78737 -0.00009 0.00000 -0.00074 -0.00074 4.78663 R16 4.28461 -0.00009 0.00000 0.00873 0.00873 4.29334 R17 4.79389 -0.00007 0.00000 0.00169 0.00169 4.79558 R18 5.19791 -0.00011 0.00000 0.00506 0.00506 5.20297 R19 4.58599 -0.00006 0.00000 0.00131 0.00131 4.58730 R20 2.05288 0.00001 0.00000 -0.00029 -0.00029 2.05259 R21 2.62234 -0.00051 0.00000 -0.00331 -0.00331 2.61903 R22 2.04908 -0.00005 0.00000 -0.00038 -0.00038 2.04870 R23 2.04899 -0.00003 0.00000 -0.00038 -0.00038 2.04861 R24 2.05276 0.00003 0.00000 -0.00026 -0.00026 2.05250 A1 1.99812 -0.00006 0.00000 0.00027 0.00027 1.99839 A2 2.10428 0.00007 0.00000 0.00125 0.00125 2.10552 A3 1.91149 -0.00002 0.00000 -0.00314 -0.00314 1.90835 A4 1.22016 -0.00005 0.00000 -0.00396 -0.00395 1.21621 A5 2.09417 -0.00002 0.00000 0.00048 0.00047 2.09464 A6 1.55426 -0.00011 0.00000 -0.00286 -0.00286 1.55140 A7 1.60856 -0.00005 0.00000 -0.00131 -0.00131 1.60725 A8 1.78061 0.00007 0.00000 0.00042 0.00042 1.78103 A9 1.63501 0.00012 0.00000 0.00125 0.00125 1.63626 A10 2.21781 0.00009 0.00000 0.00065 0.00064 2.21846 A11 0.73858 -0.00001 0.00000 0.00035 0.00034 0.73893 A12 2.07163 -0.00001 0.00000 -0.00039 -0.00039 2.07123 A13 2.12871 -0.00004 0.00000 0.00118 0.00118 2.12989 A14 2.05843 0.00004 0.00000 -0.00026 -0.00026 2.05817 A15 2.05849 0.00004 0.00000 -0.00021 -0.00021 2.05827 A16 2.12797 -0.00001 0.00000 0.00143 0.00143 2.12941 A17 2.07199 -0.00004 0.00000 -0.00045 -0.00046 2.07153 A18 2.09522 -0.00007 0.00000 0.00058 0.00057 2.09579 A19 2.10399 0.00007 0.00000 0.00142 0.00142 2.10540 A20 2.21991 0.00008 0.00000 -0.00078 -0.00079 2.21912 A21 1.78171 0.00007 0.00000 -0.00066 -0.00066 1.78105 A22 1.63529 0.00012 0.00000 0.00037 0.00037 1.63566 A23 1.99758 -0.00002 0.00000 0.00053 0.00052 1.99810 A24 1.60382 0.00002 0.00000 -0.00060 -0.00060 1.60322 A25 1.55085 -0.00008 0.00000 -0.00240 -0.00240 1.54845 A26 1.22231 -0.00004 0.00000 -0.00429 -0.00429 1.21802 A27 1.91410 0.00000 0.00000 -0.00386 -0.00386 1.91024 A28 0.73948 -0.00001 0.00000 -0.00011 -0.00011 0.73937 A29 1.90489 -0.00001 0.00000 0.00012 0.00012 1.90500 A30 0.71033 0.00000 0.00000 -0.00058 -0.00058 0.70975 A31 1.40881 0.00003 0.00000 -0.00326 -0.00325 1.40556 A32 2.29601 0.00000 0.00000 -0.00023 -0.00023 2.29578 A33 1.36244 -0.00005 0.00000 -0.00383 -0.00382 1.35862 A34 1.31150 -0.00006 0.00000 -0.00525 -0.00524 1.30625 A35 1.72410 0.00004 0.00000 0.00133 0.00133 1.72543 A36 2.04372 -0.00001 0.00000 -0.00396 -0.00396 2.03976 A37 2.09395 -0.00004 0.00000 0.00133 0.00132 2.09527 A38 2.00973 -0.00005 0.00000 0.00041 0.00039 2.01012 A39 2.09238 0.00008 0.00000 0.00159 0.00159 2.09396 A40 1.90262 0.00003 0.00000 0.00088 0.00087 1.90349 A41 0.70883 0.00001 0.00000 0.00001 0.00001 0.70883 A42 1.72299 0.00007 0.00000 0.00175 0.00175 1.72474 A43 2.04218 -0.00003 0.00000 -0.00297 -0.00297 2.03922 A44 1.31154 -0.00007 0.00000 -0.00505 -0.00504 1.30649 A45 2.29220 0.00006 0.00000 0.00097 0.00096 2.29317 A46 1.36195 -0.00006 0.00000 -0.00338 -0.00338 1.35857 A47 1.41082 -0.00002 0.00000 -0.00330 -0.00330 1.40752 A48 2.09269 0.00009 0.00000 0.00135 0.00135 2.09404 A49 2.09394 -0.00001 0.00000 0.00103 0.00103 2.09496 A50 2.01068 -0.00008 0.00000 0.00016 0.00015 2.01083 D1 2.80620 -0.00011 0.00000 -0.00109 -0.00109 2.80511 D2 -0.57597 -0.00014 0.00000 0.00144 0.00144 -0.57452 D3 0.12357 -0.00009 0.00000 -0.00615 -0.00615 0.11742 D4 3.02459 -0.00011 0.00000 -0.00362 -0.00362 3.02097 D5 -1.88583 -0.00005 0.00000 -0.00400 -0.00400 -1.88983 D6 1.01519 -0.00007 0.00000 -0.00147 -0.00147 1.01372 D7 -1.46519 -0.00003 0.00000 -0.00360 -0.00360 -1.46880 D8 1.43583 -0.00005 0.00000 -0.00107 -0.00107 1.43475 D9 -1.96000 -0.00008 0.00000 -0.00524 -0.00524 -1.96524 D10 0.94102 -0.00010 0.00000 -0.00271 -0.00271 0.93831 D11 -0.86707 0.00002 0.00000 0.00167 0.00167 -0.86540 D12 -2.90166 0.00002 0.00000 -0.00275 -0.00275 -2.90441 D13 -0.00040 0.00000 0.00000 0.00088 0.00088 0.00048 D14 0.00110 -0.00001 0.00000 -0.00025 -0.00026 0.00084 D15 2.90235 -0.00003 0.00000 0.00337 0.00337 2.90573 D16 -3.02232 0.00007 0.00000 0.00372 0.00373 -3.01859 D17 0.57780 0.00014 0.00000 -0.00272 -0.00273 0.57507 D18 -0.94309 0.00010 0.00000 0.00256 0.00256 -0.94053 D19 -1.01629 0.00006 0.00000 0.00132 0.00132 -1.01497 D20 -1.43725 0.00004 0.00000 0.00120 0.00120 -1.43605 D21 -0.12285 0.00006 0.00000 0.00741 0.00742 -0.11544 D22 -2.80592 0.00013 0.00000 0.00097 0.00096 -2.80496 D23 1.95638 0.00009 0.00000 0.00625 0.00625 1.96262 D24 1.88318 0.00004 0.00000 0.00501 0.00501 1.88819 D25 1.46221 0.00003 0.00000 0.00489 0.00489 1.46711 D26 0.86904 -0.00002 0.00000 -0.00190 -0.00190 0.86714 D27 -0.00083 -0.00001 0.00000 0.00009 0.00009 -0.00074 D28 0.43713 0.00001 0.00000 0.00061 0.00061 0.43774 D29 -0.04090 -0.00003 0.00000 -0.00092 -0.00092 -0.04182 D30 -1.80010 -0.00007 0.00000 0.00217 0.00217 -1.79793 D31 1.79538 -0.00003 0.00000 -0.00421 -0.00421 1.79117 D32 0.03849 0.00004 0.00000 0.00126 0.00126 0.03975 D33 0.47646 0.00005 0.00000 0.00178 0.00178 0.47824 D34 -0.00157 0.00001 0.00000 0.00025 0.00025 -0.00132 D35 -1.76077 -0.00003 0.00000 0.00333 0.00333 -1.75744 D36 1.83471 0.00002 0.00000 -0.00304 -0.00304 1.83167 D37 -0.43900 -0.00002 0.00000 -0.00011 -0.00011 -0.43911 D38 -0.00103 0.00000 0.00000 0.00041 0.00041 -0.00063 D39 -0.47906 -0.00005 0.00000 -0.00112 -0.00112 -0.48019 D40 -2.23827 -0.00009 0.00000 0.00196 0.00197 -2.23630 D41 1.35722 -0.00004 0.00000 -0.00441 -0.00441 1.35281 D42 -1.79783 0.00002 0.00000 0.00516 0.00516 -1.79266 D43 -1.35986 0.00004 0.00000 0.00568 0.00568 -1.35418 D44 -1.83789 0.00000 0.00000 0.00415 0.00415 -1.83374 D45 2.68609 -0.00004 0.00000 0.00723 0.00724 2.69333 D46 -0.00161 0.00000 0.00000 0.00086 0.00086 -0.00075 D47 1.80101 0.00005 0.00000 -0.00317 -0.00318 1.79784 D48 2.23898 0.00007 0.00000 -0.00266 -0.00266 2.23632 D49 1.76095 0.00003 0.00000 -0.00419 -0.00419 1.75676 D50 0.00174 -0.00001 0.00000 -0.00110 -0.00110 0.00064 D51 -2.68596 0.00003 0.00000 -0.00747 -0.00748 -2.69344 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.006818 0.001800 NO RMS Displacement 0.001969 0.001200 NO Predicted change in Energy=-3.506619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014908 0.070388 0.007050 2 1 0 -0.034354 -0.068512 1.080952 3 1 0 1.021494 0.056617 -0.403635 4 6 0 -0.997694 0.730010 -0.665487 5 1 0 -0.791112 1.132852 -1.656019 6 6 0 -2.340405 0.656558 -0.250819 7 1 0 -3.107261 1.005384 -0.940997 8 6 0 -2.727007 -0.079360 0.854454 9 1 0 -3.782493 -0.208858 1.080906 10 1 0 -2.068581 -0.178461 1.709847 11 1 0 -2.244927 -2.524108 1.309168 12 6 0 -2.001369 -2.163365 0.314008 13 6 0 -0.678791 -2.092614 -0.094151 14 1 0 -2.790209 -2.271944 -0.421701 15 1 0 -0.433819 -2.145282 -1.148873 16 1 0 0.115534 -2.397228 0.581091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083967 0.000000 3 H 1.087230 1.826053 0.000000 4 C 1.383029 2.148420 2.144562 0.000000 5 H 2.131736 3.083337 2.451997 1.089088 0.000000 6 C 2.440817 2.759929 3.418428 1.407202 2.145170 7 H 3.394253 3.832008 4.270309 2.145230 2.427355 8 C 2.873781 2.702184 3.956329 2.440456 3.394057 9 H 3.956185 3.750765 5.035140 3.418547 4.270750 10 H 2.702290 2.132059 3.751085 2.759408 3.831518 11 H 3.678828 3.311898 4.501483 4.005513 4.927400 12 C 3.024772 2.974182 3.818512 3.215336 4.026260 13 C 2.273772 2.427582 2.757888 2.897470 3.585482 14 H 3.679541 3.835076 4.466722 3.504891 4.136734 15 H 2.539037 3.073217 2.742568 2.969667 3.336318 16 H 2.535503 2.386471 2.794960 3.545821 4.276462 6 7 8 9 10 6 C 0.000000 7 H 1.089080 0.000000 8 C 1.382991 2.131879 0.000000 9 H 2.145239 2.453246 1.087244 0.000000 10 H 2.148338 3.083395 1.083994 1.825920 0.000000 11 H 3.543911 4.273661 2.532974 2.788655 2.386147 12 C 2.895848 3.583155 2.271939 2.753295 2.427494 13 C 3.216124 4.026439 3.024605 3.816054 2.974880 14 H 2.967768 3.333327 2.537713 2.738390 3.073583 15 H 3.505978 4.137295 3.679683 4.464894 3.835768 16 H 4.006160 4.927569 3.677945 4.498155 3.311703 11 12 13 14 15 11 H 0.000000 12 C 1.086186 0.000000 13 C 2.146689 1.385933 0.000000 14 H 1.832164 1.084124 2.144185 0.000000 15 H 3.076620 2.144192 1.084077 2.469291 0.000000 16 H 2.473454 2.146464 1.086137 3.076464 1.832495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449830 -1.436751 0.491422 2 1 0 0.130650 -1.066453 1.458887 3 1 0 0.401404 -2.517575 0.383988 4 6 0 1.321112 -0.702006 -0.292024 5 1 0 1.867259 -1.211314 -1.084767 6 6 0 1.319210 0.705195 -0.292054 7 1 0 1.863278 1.216038 -1.085228 8 6 0 0.446079 1.437027 0.491991 9 1 0 0.391818 2.517555 0.384218 10 1 0 0.128956 1.065605 1.459732 11 1 0 -2.077706 1.235234 0.567785 12 6 0 -1.575882 0.691418 -0.227349 13 6 0 -1.575626 -0.694515 -0.227362 14 1 0 -1.469159 1.233102 -1.160361 15 1 0 -1.468113 -1.236188 -1.160236 16 1 0 -2.076721 -1.238220 0.568240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374826 3.4615925 2.2583865 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 224.0192059161 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=19757727. SCF Done: E(RB3LYP) = -234.543891209 A.U. after 9 cycles Convg = 0.7167D-08 -V/T = 2.0103 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 -0.000204967 0.000180153 -0.000096188 2 1 0.000055211 -0.000071919 0.000035719 3 1 0.000023012 -0.000174272 -0.000069442 4 6 0.000081532 0.000179338 0.000065681 5 1 0.000005023 0.000008722 0.000004813 6 6 -0.000032201 0.000180624 0.000101498 7 1 -0.000007448 0.000008814 0.000010102 8 6 0.000076316 0.000001647 -0.000157907 9 1 -0.000043797 -0.000025552 -0.000071123 10 1 -0.000007884 -0.000067755 0.000047913 11 1 0.000036984 0.000012321 0.000093127 12 6 0.000048739 -0.000106929 -0.000078320 13 6 -0.000169141 -0.000022855 0.000009324 14 1 -0.000075918 -0.000069863 0.000046020 15 1 0.000129699 -0.000073537 -0.000015955 16 1 0.000084839 0.000041064 0.000074737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204967 RMS 0.000087891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141127 RMS 0.000045192 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01640 0.00501 0.01075 0.01797 0.01883 Eigenvalues --- 0.02060 0.02537 0.03720 0.03838 0.03890 Eigenvalues --- 0.04162 0.05167 0.05183 0.05524 0.05588 Eigenvalues --- 0.09470 0.09784 0.12575 0.12691 0.13106 Eigenvalues --- 0.13901 0.14602 0.14782 0.14871 0.15655 Eigenvalues --- 0.15937 0.16175 0.19189 0.28218 0.28364 Eigenvalues --- 0.29765 0.29857 0.30178 0.31189 0.31866 Eigenvalues --- 0.32313 0.34938 0.34939 0.37285 0.39241 Eigenvalues --- 0.42463 0.48045 Eigenvectors required to have negative eigenvalues: R16 R4 R8 R18 R17 1 0.37295 0.36153 0.26960 0.26644 0.18311 R5 D45 R15 D51 R6 1 0.18007 0.17830 0.17723 -0.17720 0.17507 RFO step: Lambda0=2.630076739D-07 Lambda=-5.39665609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171622 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04840 0.00003 0.00000 0.00006 0.00006 2.04846 R2 2.05457 0.00006 0.00000 0.00009 0.00009 2.05465 R3 2.61355 -0.00001 0.00000 0.00022 0.00022 2.61377 R4 4.29681 0.00007 0.00000 -0.00213 -0.00213 4.29468 R5 4.79808 0.00005 0.00000 -0.00165 -0.00165 4.79643 R6 4.79141 0.00004 0.00000 -0.00458 -0.00459 4.78682 R7 4.58747 -0.00002 0.00000 -0.00209 -0.00209 4.58538 R8 5.21165 -0.00004 0.00000 -0.00514 -0.00514 5.20651 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.65923 0.00001 0.00000 -0.00043 -0.00043 2.65880 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 R12 2.61347 0.00002 0.00000 0.00027 0.00027 2.61375 R13 2.05459 0.00003 0.00000 0.00008 0.00008 2.05467 R14 2.04845 0.00002 0.00000 0.00005 0.00005 2.04850 R15 4.78663 0.00005 0.00000 -0.00229 -0.00229 4.78433 R16 4.29334 0.00004 0.00000 0.00024 0.00024 4.29358 R17 4.79558 0.00006 0.00000 -0.00015 -0.00015 4.79543 R18 5.20297 0.00000 0.00000 -0.00102 -0.00102 5.20196 R19 4.58730 -0.00003 0.00000 -0.00034 -0.00034 4.58696 R20 2.05259 0.00002 0.00000 0.00004 0.00004 2.05263 R21 2.61903 0.00000 0.00000 -0.00003 -0.00003 2.61900 R22 2.04870 0.00002 0.00000 0.00003 0.00003 2.04873 R23 2.04861 0.00004 0.00000 0.00007 0.00007 2.04867 R24 2.05250 0.00004 0.00000 0.00010 0.00010 2.05260 A1 1.99839 -0.00003 0.00000 0.00002 0.00002 1.99841 A2 2.10552 0.00004 0.00000 0.00010 0.00010 2.10562 A3 1.90835 -0.00006 0.00000 -0.00022 -0.00022 1.90813 A4 1.21621 -0.00007 0.00000 -0.00122 -0.00122 1.21499 A5 2.09464 0.00000 0.00000 -0.00012 -0.00012 2.09452 A6 1.55140 -0.00011 0.00000 -0.00286 -0.00286 1.54854 A7 1.60725 -0.00007 0.00000 -0.00121 -0.00121 1.60605 A8 1.78103 0.00011 0.00000 0.00197 0.00197 1.78300 A9 1.63626 0.00013 0.00000 0.00279 0.00279 1.63905 A10 2.21846 0.00011 0.00000 0.00228 0.00228 2.22074 A11 0.73893 -0.00001 0.00000 0.00045 0.00045 0.73938 A12 2.07123 0.00002 0.00000 -0.00023 -0.00023 2.07101 A13 2.12989 -0.00005 0.00000 0.00017 0.00017 2.13006 A14 2.05817 0.00001 0.00000 0.00012 0.00012 2.05829 A15 2.05827 0.00001 0.00000 0.00009 0.00009 2.05837 A16 2.12941 -0.00002 0.00000 0.00053 0.00052 2.12993 A17 2.07153 0.00000 0.00000 -0.00040 -0.00040 2.07113 A18 2.09579 -0.00006 0.00000 -0.00063 -0.00063 2.09516 A19 2.10540 0.00004 0.00000 0.00017 0.00017 2.10558 A20 2.21912 0.00011 0.00000 0.00152 0.00152 2.22064 A21 1.78105 0.00011 0.00000 0.00148 0.00148 1.78253 A22 1.63566 0.00014 0.00000 0.00242 0.00241 1.63808 A23 1.99810 0.00001 0.00000 0.00029 0.00029 1.99839 A24 1.60322 0.00000 0.00000 0.00028 0.00028 1.60350 A25 1.54845 -0.00007 0.00000 -0.00175 -0.00175 1.54670 A26 1.21802 -0.00007 0.00000 -0.00144 -0.00144 1.21659 A27 1.91024 -0.00005 0.00000 -0.00056 -0.00056 1.90968 A28 0.73937 -0.00001 0.00000 0.00023 0.00023 0.73960 A29 1.90500 -0.00004 0.00000 -0.00014 -0.00014 1.90487 A30 0.70975 0.00001 0.00000 0.00022 0.00022 0.70997 A31 1.40556 0.00003 0.00000 -0.00031 -0.00031 1.40525 A32 2.29578 -0.00003 0.00000 -0.00004 -0.00004 2.29574 A33 1.35862 -0.00004 0.00000 -0.00125 -0.00125 1.35737 A34 1.30625 -0.00004 0.00000 -0.00234 -0.00234 1.30392 A35 1.72543 -0.00002 0.00000 0.00064 0.00064 1.72608 A36 2.03976 0.00000 0.00000 -0.00049 -0.00049 2.03927 A37 2.09527 -0.00003 0.00000 -0.00028 -0.00028 2.09499 A38 2.01012 -0.00004 0.00000 0.00009 0.00009 2.01021 A39 2.09396 0.00008 0.00000 0.00092 0.00092 2.09488 A40 1.90349 0.00000 0.00000 0.00064 0.00064 1.90413 A41 0.70883 0.00001 0.00000 0.00069 0.00069 0.70952 A42 1.72474 0.00001 0.00000 0.00114 0.00114 1.72588 A43 2.03922 -0.00002 0.00000 0.00005 0.00005 2.03926 A44 1.30649 -0.00004 0.00000 -0.00237 -0.00237 1.30412 A45 2.29317 0.00002 0.00000 0.00121 0.00121 2.29437 A46 1.35857 -0.00006 0.00000 -0.00109 -0.00109 1.35749 A47 1.40752 -0.00003 0.00000 -0.00086 -0.00086 1.40666 A48 2.09404 0.00008 0.00000 0.00082 0.00082 2.09486 A49 2.09496 0.00000 0.00000 -0.00025 -0.00025 2.09472 A50 2.01083 -0.00007 0.00000 -0.00032 -0.00032 2.01051 D1 2.80511 -0.00002 0.00000 -0.00349 -0.00349 2.80162 D2 -0.57452 -0.00006 0.00000 -0.00316 -0.00316 -0.57768 D3 0.11742 -0.00004 0.00000 -0.00351 -0.00351 0.11392 D4 3.02097 -0.00008 0.00000 -0.00317 -0.00317 3.01780 D5 -1.88983 -0.00001 0.00000 -0.00242 -0.00242 -1.89225 D6 1.01372 -0.00005 0.00000 -0.00209 -0.00209 1.01163 D7 -1.46880 0.00001 0.00000 -0.00180 -0.00180 -1.47060 D8 1.43475 -0.00003 0.00000 -0.00147 -0.00147 1.43328 D9 -1.96524 -0.00003 0.00000 -0.00383 -0.00384 -1.96908 D10 0.93831 -0.00007 0.00000 -0.00350 -0.00350 0.93481 D11 -0.86540 0.00002 0.00000 0.00153 0.00153 -0.86387 D12 -2.90441 0.00003 0.00000 -0.00066 -0.00066 -2.90507 D13 0.00048 -0.00001 0.00000 0.00035 0.00035 0.00083 D14 0.00084 -0.00001 0.00000 -0.00037 -0.00037 0.00047 D15 2.90573 -0.00005 0.00000 0.00064 0.00064 2.90636 D16 -3.01859 0.00003 0.00000 0.00225 0.00225 -3.01634 D17 0.57507 0.00007 0.00000 0.00261 0.00261 0.57768 D18 -0.94053 0.00008 0.00000 0.00362 0.00362 -0.93691 D19 -1.01497 0.00004 0.00000 0.00204 0.00204 -1.01293 D20 -1.43605 0.00002 0.00000 0.00157 0.00157 -1.43448 D21 -0.11544 -0.00001 0.00000 0.00333 0.00333 -0.11210 D22 -2.80496 0.00003 0.00000 0.00370 0.00370 -2.80126 D23 1.96262 0.00004 0.00000 0.00470 0.00470 1.96733 D24 1.88819 0.00000 0.00000 0.00312 0.00312 1.89132 D25 1.46711 -0.00002 0.00000 0.00266 0.00266 1.46977 D26 0.86714 -0.00002 0.00000 -0.00180 -0.00180 0.86534 D27 -0.00074 -0.00001 0.00000 0.00007 0.00007 -0.00067 D28 0.43774 0.00001 0.00000 0.00064 0.00064 0.43838 D29 -0.04182 -0.00001 0.00000 -0.00086 -0.00086 -0.04268 D30 -1.79793 -0.00003 0.00000 -0.00093 -0.00093 -1.79886 D31 1.79117 -0.00004 0.00000 -0.00147 -0.00147 1.78970 D32 0.03975 0.00002 0.00000 0.00118 0.00119 0.04094 D33 0.47824 0.00003 0.00000 0.00176 0.00176 0.48000 D34 -0.00132 0.00001 0.00000 0.00026 0.00026 -0.00107 D35 -1.75744 0.00000 0.00000 0.00019 0.00019 -1.75725 D36 1.83167 -0.00001 0.00000 -0.00035 -0.00035 1.83132 D37 -0.43911 -0.00002 0.00000 -0.00034 -0.00034 -0.43944 D38 -0.00063 -0.00001 0.00000 0.00024 0.00024 -0.00039 D39 -0.48019 -0.00003 0.00000 -0.00126 -0.00126 -0.48145 D40 -2.23630 -0.00004 0.00000 -0.00133 -0.00133 -2.23763 D41 1.35281 -0.00005 0.00000 -0.00187 -0.00187 1.35093 D42 -1.79266 0.00003 0.00000 0.00201 0.00201 -1.79065 D43 -1.35418 0.00005 0.00000 0.00259 0.00259 -1.35159 D44 -1.83374 0.00002 0.00000 0.00109 0.00109 -1.83265 D45 2.69333 0.00001 0.00000 0.00102 0.00102 2.69435 D46 -0.00075 0.00000 0.00000 0.00048 0.00048 -0.00027 D47 1.79784 0.00001 0.00000 0.00016 0.00016 1.79800 D48 2.23632 0.00003 0.00000 0.00074 0.00074 2.23706 D49 1.75676 0.00000 0.00000 -0.00076 -0.00076 1.75599 D50 0.00064 -0.00001 0.00000 -0.00083 -0.00083 -0.00019 D51 -2.69344 -0.00002 0.00000 -0.00137 -0.00137 -2.69481 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006838 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-2.568163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014757 0.069322 0.005810 2 1 0 -0.032782 -0.069445 1.079836 3 1 0 1.020577 0.053471 -0.406797 4 6 0 -0.997747 0.731063 -0.665032 5 1 0 -0.790888 1.136187 -1.654575 6 6 0 -2.340233 0.657590 -0.250405 7 1 0 -3.106984 1.009002 -0.939392 8 6 0 -2.727837 -0.080058 0.853543 9 1 0 -3.783742 -0.210439 1.077720 10 1 0 -2.070850 -0.179374 1.710050 11 1 0 -2.243949 -2.522768 1.310529 12 6 0 -2.001000 -2.164129 0.314438 13 6 0 -0.678471 -2.092727 -0.093709 14 1 0 -2.790420 -2.273789 -0.420511 15 1 0 -0.432487 -2.146662 -1.148167 16 1 0 0.115970 -2.395168 0.582456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083997 0.000000 3 H 1.087276 1.826130 0.000000 4 C 1.383146 2.148611 2.144632 0.000000 5 H 2.131700 3.083063 2.451659 1.089088 0.000000 6 C 2.440837 2.760878 3.418254 1.406976 2.145045 7 H 3.394359 3.832890 4.270065 2.145088 2.427336 8 C 2.874507 2.704560 3.956880 2.440738 3.394360 9 H 3.956748 3.753609 5.035366 3.418388 4.270364 10 H 2.704818 2.136112 3.753955 2.760699 3.832715 11 H 3.677360 3.310781 4.499261 4.005406 4.928609 12 C 3.024373 2.974460 3.816786 3.216833 4.029078 13 C 2.272647 2.426477 2.755168 2.898643 3.588151 14 H 3.679802 3.835980 4.465426 3.507507 4.141133 15 H 2.538164 3.072229 2.738907 2.972244 3.340957 16 H 2.533076 2.382961 2.791553 3.545407 4.277519 6 7 8 9 10 6 C 0.000000 7 H 1.089083 0.000000 8 C 1.383136 2.131765 0.000000 9 H 2.145019 2.452301 1.087285 0.000000 10 H 2.148595 3.083076 1.084020 1.826145 0.000000 11 H 3.544074 4.275556 2.531761 2.787835 2.383500 12 C 2.897624 3.586649 2.272065 2.752757 2.427316 13 C 3.217180 4.029091 3.024570 3.815490 2.975430 14 H 2.970621 3.338588 2.537634 2.736567 3.073052 15 H 3.508461 4.141827 3.680534 4.464800 3.837168 16 H 4.005736 4.928674 3.677018 4.497341 3.311101 11 12 13 14 15 11 H 0.000000 12 C 1.086207 0.000000 13 C 2.146519 1.385917 0.000000 14 H 1.832245 1.084141 2.144741 0.000000 15 H 3.077018 2.144703 1.084112 2.470930 0.000000 16 H 2.472973 2.146340 1.086189 3.076976 1.832380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447732 1.437244 0.490353 2 1 0 -0.128454 1.068205 1.458299 3 1 0 -0.396843 2.517766 0.380575 4 6 0 -1.321641 0.702991 -0.290830 5 1 0 -1.869668 1.212912 -1.081880 6 6 0 -1.320852 -0.703985 -0.290979 7 1 0 -1.867913 -1.214423 -1.082357 8 6 0 -0.446702 -1.437263 0.490833 9 1 0 -0.392940 -2.517599 0.380506 10 1 0 -0.128700 -1.067907 1.459104 11 1 0 2.075870 -1.236377 0.568845 12 6 0 1.576054 -0.692489 -0.227531 13 6 0 1.576290 0.693428 -0.227282 14 1 0 1.469705 -1.234828 -1.160225 15 1 0 1.470301 1.236101 -1.159789 16 1 0 2.076143 1.236595 0.569538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3385390 3.4605558 2.2569797 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 224.0039102849 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=19757727. SCF Done: E(RB3LYP) = -234.543894499 A.U. after 13 cycles Convg = 0.8635D-08 -V/T = 2.0103 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 -0.000161956 0.000102484 -0.000064473 2 1 0.000020083 -0.000081616 0.000020786 3 1 0.000018917 -0.000066917 -0.000008714 4 6 0.000190702 0.000159396 0.000035571 5 1 -0.000031447 -0.000050004 -0.000029955 6 6 -0.000159926 0.000190313 0.000186660 7 1 0.000010698 -0.000051552 -0.000047830 8 6 0.000080560 -0.000005710 -0.000182976 9 1 -0.000010295 0.000026793 -0.000001798 10 1 0.000009722 -0.000098765 0.000013878 11 1 0.000029317 -0.000047255 0.000041917 12 6 -0.000045373 0.000064604 0.000003135 13 6 -0.000023332 0.000083384 -0.000003241 14 1 -0.000019427 -0.000102524 0.000014956 15 1 0.000053740 -0.000095323 -0.000013719 16 1 0.000038017 -0.000027309 0.000035803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190702 RMS 0.000081476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087964 RMS 0.000029106 Search for a saddle point. Step number 9 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01556 0.00508 0.01084 0.01635 0.01883 Eigenvalues --- 0.02060 0.02535 0.03674 0.03718 0.03888 Eigenvalues --- 0.03985 0.05127 0.05180 0.05516 0.05586 Eigenvalues --- 0.09442 0.09779 0.12560 0.12674 0.13095 Eigenvalues --- 0.13876 0.14535 0.14786 0.14870 0.15651 Eigenvalues --- 0.15933 0.16001 0.19198 0.28212 0.28360 Eigenvalues --- 0.29758 0.29851 0.30174 0.31195 0.31870 Eigenvalues --- 0.32316 0.34938 0.34938 0.37289 0.39243 Eigenvalues --- 0.42460 0.48044 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 R17 1 0.38094 0.35032 0.27117 0.26301 0.18388 D45 D51 R15 D17 R5 1 0.18233 -0.18115 0.17741 -0.17594 0.16993 RFO step: Lambda0=1.680141584D-09 Lambda=-1.42650512D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078428 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04846 0.00003 0.00000 0.00006 0.00006 2.04852 R2 2.05465 0.00003 0.00000 0.00003 0.00003 2.05468 R3 2.61377 -0.00002 0.00000 -0.00002 -0.00002 2.61375 R4 4.29468 0.00003 0.00000 -0.00023 -0.00023 4.29445 R5 4.79643 0.00004 0.00000 0.00062 0.00062 4.79706 R6 4.78682 0.00004 0.00000 -0.00095 -0.00095 4.78587 R7 4.58538 -0.00003 0.00000 -0.00074 -0.00074 4.58464 R8 5.20651 -0.00002 0.00000 -0.00196 -0.00197 5.20455 R9 2.05808 0.00000 0.00000 0.00002 0.00002 2.05809 R10 2.65880 0.00009 0.00000 0.00020 0.00020 2.65900 R11 2.05807 0.00001 0.00000 0.00002 0.00002 2.05809 R12 2.61375 -0.00003 0.00000 -0.00008 -0.00008 2.61367 R13 2.05467 0.00001 0.00000 0.00002 0.00002 2.05469 R14 2.04850 0.00002 0.00000 0.00006 0.00006 2.04856 R15 4.78433 0.00005 0.00000 0.00025 0.00025 4.78459 R16 4.29358 0.00001 0.00000 0.00092 0.00092 4.29450 R17 4.79543 0.00004 0.00000 0.00130 0.00130 4.79674 R18 5.20196 0.00000 0.00000 0.00033 0.00033 5.20228 R19 4.58696 -0.00005 0.00000 -0.00025 -0.00025 4.58671 R20 2.05263 0.00001 0.00000 0.00005 0.00005 2.05269 R21 2.61900 0.00002 0.00000 -0.00002 -0.00002 2.61899 R22 2.04873 0.00001 0.00000 0.00006 0.00006 2.04879 R23 2.04867 0.00002 0.00000 0.00008 0.00008 2.04875 R24 2.05260 0.00002 0.00000 0.00008 0.00008 2.05268 A1 1.99841 -0.00002 0.00000 -0.00007 -0.00007 1.99834 A2 2.10562 0.00003 0.00000 0.00014 0.00014 2.10576 A3 1.90813 -0.00004 0.00000 -0.00048 -0.00048 1.90765 A4 1.21499 -0.00005 0.00000 -0.00077 -0.00077 1.21422 A5 2.09452 0.00000 0.00000 0.00004 0.00004 2.09456 A6 1.54854 -0.00005 0.00000 -0.00140 -0.00140 1.54714 A7 1.60605 -0.00004 0.00000 -0.00067 -0.00067 1.60538 A8 1.78300 0.00007 0.00000 0.00105 0.00105 1.78405 A9 1.63905 0.00008 0.00000 0.00151 0.00151 1.64056 A10 2.22074 0.00007 0.00000 0.00108 0.00108 2.22181 A11 0.73938 -0.00001 0.00000 0.00000 0.00000 0.73938 A12 2.07101 0.00003 0.00000 0.00000 0.00000 2.07101 A13 2.13006 -0.00003 0.00000 0.00007 0.00007 2.13013 A14 2.05829 -0.00001 0.00000 -0.00019 -0.00019 2.05810 A15 2.05837 0.00000 0.00000 -0.00021 -0.00021 2.05816 A16 2.12993 -0.00003 0.00000 0.00015 0.00015 2.13008 A17 2.07113 0.00003 0.00000 -0.00004 -0.00004 2.07110 A18 2.09516 -0.00004 0.00000 -0.00018 -0.00018 2.09498 A19 2.10558 0.00003 0.00000 0.00014 0.00014 2.10572 A20 2.22064 0.00007 0.00000 0.00082 0.00082 2.22146 A21 1.78253 0.00008 0.00000 0.00093 0.00093 1.78347 A22 1.63808 0.00009 0.00000 0.00147 0.00147 1.63954 A23 1.99839 -0.00001 0.00000 0.00000 0.00000 1.99839 A24 1.60350 0.00000 0.00000 0.00017 0.00017 1.60367 A25 1.54670 -0.00002 0.00000 -0.00067 -0.00067 1.54602 A26 1.21659 -0.00005 0.00000 -0.00103 -0.00102 1.21556 A27 1.90968 -0.00005 0.00000 -0.00083 -0.00083 1.90885 A28 0.73960 -0.00001 0.00000 -0.00013 -0.00013 0.73948 A29 1.90487 -0.00002 0.00000 -0.00012 -0.00012 1.90474 A30 0.70997 0.00001 0.00000 -0.00001 -0.00001 0.70996 A31 1.40525 0.00003 0.00000 0.00012 0.00012 1.40537 A32 2.29574 -0.00002 0.00000 -0.00014 -0.00014 2.29560 A33 1.35737 0.00000 0.00000 -0.00019 -0.00019 1.35718 A34 1.30392 -0.00001 0.00000 -0.00082 -0.00082 1.30310 A35 1.72608 -0.00002 0.00000 0.00026 0.00026 1.72634 A36 2.03927 0.00002 0.00000 0.00009 0.00009 2.03936 A37 2.09499 -0.00003 0.00000 -0.00026 -0.00026 2.09473 A38 2.01021 -0.00001 0.00000 -0.00009 -0.00009 2.01012 A39 2.09488 0.00003 0.00000 0.00043 0.00043 2.09531 A40 1.90413 -0.00001 0.00000 0.00023 0.00023 1.90436 A41 0.70952 0.00001 0.00000 0.00025 0.00025 0.70977 A42 1.72588 0.00000 0.00000 0.00049 0.00049 1.72637 A43 2.03926 0.00000 0.00000 0.00035 0.00035 2.03961 A44 1.30412 -0.00001 0.00000 -0.00088 -0.00088 1.30324 A45 2.29437 0.00001 0.00000 0.00048 0.00048 2.29485 A46 1.35749 -0.00001 0.00000 -0.00015 -0.00015 1.35734 A47 1.40666 0.00000 0.00000 -0.00016 -0.00016 1.40650 A48 2.09486 0.00004 0.00000 0.00037 0.00037 2.09523 A49 2.09472 -0.00001 0.00000 -0.00027 -0.00027 2.09445 A50 2.01051 -0.00003 0.00000 -0.00023 -0.00023 2.01027 D1 2.80162 0.00001 0.00000 -0.00060 -0.00060 2.80102 D2 -0.57768 -0.00003 0.00000 -0.00119 -0.00119 -0.57887 D3 0.11392 0.00001 0.00000 -0.00085 -0.00085 0.11307 D4 3.01780 -0.00003 0.00000 -0.00144 -0.00144 3.01636 D5 -1.89225 0.00002 0.00000 -0.00028 -0.00028 -1.89253 D6 1.01163 -0.00002 0.00000 -0.00087 -0.00087 1.01076 D7 -1.47060 0.00002 0.00000 -0.00010 -0.00010 -1.47070 D8 1.43328 -0.00001 0.00000 -0.00069 -0.00069 1.43259 D9 -1.96908 0.00001 0.00000 -0.00096 -0.00096 -1.97003 D10 0.93481 -0.00003 0.00000 -0.00155 -0.00155 0.93326 D11 -0.86387 0.00000 0.00000 0.00070 0.00070 -0.86318 D12 -2.90507 0.00003 0.00000 0.00042 0.00042 -2.90464 D13 0.00083 -0.00001 0.00000 -0.00005 -0.00005 0.00078 D14 0.00047 0.00000 0.00000 -0.00014 -0.00014 0.00033 D15 2.90636 -0.00004 0.00000 -0.00061 -0.00061 2.90575 D16 -3.01634 0.00000 0.00000 0.00096 0.00096 -3.01539 D17 0.57768 0.00004 0.00000 0.00105 0.00105 0.57874 D18 -0.93691 0.00004 0.00000 0.00191 0.00191 -0.93501 D19 -1.01293 0.00002 0.00000 0.00114 0.00114 -1.01178 D20 -1.43448 0.00002 0.00000 0.00101 0.00101 -1.43347 D21 -0.11210 -0.00005 0.00000 0.00045 0.00045 -0.11165 D22 -2.80126 -0.00001 0.00000 0.00055 0.00055 -2.80071 D23 1.96733 0.00000 0.00000 0.00141 0.00141 1.96873 D24 1.89132 -0.00002 0.00000 0.00064 0.00064 1.89196 D25 1.46977 -0.00002 0.00000 0.00051 0.00051 1.47028 D26 0.86534 0.00000 0.00000 -0.00090 -0.00090 0.86444 D27 -0.00067 0.00000 0.00000 0.00007 0.00007 -0.00060 D28 0.43838 0.00001 0.00000 0.00032 0.00032 0.43870 D29 -0.04268 0.00000 0.00000 -0.00030 -0.00030 -0.04298 D30 -1.79886 -0.00002 0.00000 -0.00081 -0.00081 -1.79967 D31 1.78970 -0.00001 0.00000 -0.00043 -0.00043 1.78927 D32 0.04094 0.00000 0.00000 0.00048 0.00048 0.04142 D33 0.48000 0.00001 0.00000 0.00073 0.00073 0.48072 D34 -0.00107 0.00000 0.00000 0.00011 0.00011 -0.00096 D35 -1.75725 -0.00002 0.00000 -0.00040 -0.00040 -1.75765 D36 1.83132 0.00000 0.00000 -0.00002 -0.00002 1.83129 D37 -0.43944 -0.00001 0.00000 -0.00011 -0.00011 -0.43956 D38 -0.00039 0.00000 0.00000 0.00013 0.00013 -0.00026 D39 -0.48145 -0.00001 0.00000 -0.00049 -0.00049 -0.48194 D40 -2.23763 -0.00003 0.00000 -0.00100 -0.00100 -2.23863 D41 1.35093 -0.00002 0.00000 -0.00062 -0.00062 1.35032 D42 -1.79065 0.00000 0.00000 0.00069 0.00069 -1.78996 D43 -1.35159 0.00002 0.00000 0.00093 0.00093 -1.35066 D44 -1.83265 0.00001 0.00000 0.00032 0.00032 -1.83234 D45 2.69435 -0.00001 0.00000 -0.00019 -0.00019 2.69415 D46 -0.00027 0.00000 0.00000 0.00019 0.00019 -0.00009 D47 1.79800 0.00002 0.00000 0.00051 0.00051 1.79851 D48 2.23706 0.00003 0.00000 0.00075 0.00075 2.23781 D49 1.75599 0.00002 0.00000 0.00013 0.00013 1.75613 D50 -0.00019 0.00000 0.00000 -0.00038 -0.00038 -0.00057 D51 -2.69481 0.00001 0.00000 0.00000 0.00000 -2.69481 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-7.125900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014677 0.069150 0.005297 2 1 0 -0.032102 -0.069858 1.079359 3 1 0 1.020163 0.052228 -0.408114 4 6 0 -0.997679 0.731957 -0.664696 5 1 0 -0.790979 1.137579 -1.654077 6 6 0 -2.340263 0.658571 -0.250004 7 1 0 -3.106811 1.010692 -0.938876 8 6 0 -2.728261 -0.080059 0.853100 9 1 0 -3.784307 -0.210798 1.076441 10 1 0 -2.071835 -0.179910 1.710012 11 1 0 -2.243353 -2.522519 1.311075 12 6 0 -2.000806 -2.164600 0.314596 13 6 0 -0.678303 -2.092879 -0.093546 14 1 0 -2.790486 -2.275159 -0.419989 15 1 0 -0.431826 -2.147778 -1.147881 16 1 0 0.116085 -2.394543 0.583096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084030 0.000000 3 H 1.087289 1.826128 0.000000 4 C 1.383137 2.148714 2.144657 0.000000 5 H 2.131700 3.083095 2.451663 1.089096 0.000000 6 C 2.440971 2.761417 3.418350 1.407084 2.145030 7 H 3.394356 3.833366 4.269927 2.145065 2.427075 8 C 2.874846 2.705654 3.957125 2.440898 3.394354 9 H 3.957019 3.754852 5.035476 3.418426 4.270113 10 H 2.705848 2.137836 3.755103 2.761258 3.833206 11 H 3.677024 3.310418 4.498386 4.005870 4.929284 12 C 3.024480 2.974660 3.816136 3.217968 4.030353 13 C 2.272523 2.426086 2.754128 2.899640 3.589403 14 H 3.680434 3.836675 4.465190 3.509528 4.143403 15 H 2.538494 3.072153 2.737801 2.974312 3.343471 16 H 2.532572 2.381680 2.790438 3.545766 4.278270 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 C 1.383096 2.131716 0.000000 9 H 2.144882 2.452048 1.087294 0.000000 10 H 2.148666 3.083069 1.084050 1.826179 0.000000 11 H 3.544813 4.276848 2.531895 2.788127 2.382517 12 C 2.899017 3.588443 2.272551 2.752930 2.427184 13 C 3.218240 4.030433 3.024882 3.815542 2.975601 14 H 2.972939 3.341575 2.538324 2.736525 3.073016 15 H 3.510542 4.144293 3.681439 4.465269 3.837926 16 H 4.006147 4.929410 3.676961 4.497243 3.310820 11 12 13 14 15 11 H 0.000000 12 C 1.086235 0.000000 13 C 2.146377 1.385907 0.000000 14 H 1.832246 1.084174 2.145020 0.000000 15 H 3.077097 2.144952 1.084152 2.471706 0.000000 16 H 2.472505 2.146205 1.086231 3.077107 1.832315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446748 1.437545 0.489848 2 1 0 -0.127312 1.069002 1.457969 3 1 0 -0.394403 2.517906 0.379042 4 6 0 -1.321964 0.703740 -0.290277 5 1 0 -1.870217 1.213814 -1.081083 6 6 0 -1.322024 -0.703344 -0.290423 7 1 0 -1.870043 -1.213261 -1.081491 8 6 0 -0.447476 -1.437301 0.490235 9 1 0 -0.394117 -2.517570 0.378975 10 1 0 -0.128703 -1.068833 1.458625 11 1 0 2.075248 -1.237097 0.569427 12 6 0 1.576292 -0.693218 -0.227532 13 6 0 1.576968 0.692689 -0.227176 14 1 0 1.470529 -1.235870 -1.160150 15 1 0 1.472259 1.235835 -1.159600 16 1 0 2.076464 1.235408 0.570231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3389525 3.4589757 2.2558383 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 223.9829733540 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=19757727. SCF Done: E(RB3LYP) = -234.543895533 A.U. after 8 cycles Convg = 0.3944D-08 -V/T = 2.0103 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 -0.000115491 0.000094667 -0.000034430 2 1 -0.000003240 -0.000078475 -0.000000864 3 1 0.000017833 -0.000018653 0.000008185 4 6 0.000129138 0.000099826 0.000035125 5 1 -0.000028613 -0.000056645 -0.000026954 6 6 -0.000093553 0.000143937 0.000129405 7 1 0.000013381 -0.000057708 -0.000043735 8 6 0.000056207 0.000009307 -0.000114792 9 1 -0.000004779 0.000041731 0.000017438 10 1 0.000013724 -0.000102849 -0.000015806 11 1 0.000022157 -0.000036772 0.000022313 12 6 -0.000038562 0.000071050 0.000005777 13 6 -0.000016782 0.000059794 -0.000002741 14 1 0.000012132 -0.000078783 0.000006550 15 1 0.000016754 -0.000066856 -0.000002728 16 1 0.000019696 -0.000023570 0.000017257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143937 RMS 0.000059395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052632 RMS 0.000019035 Search for a saddle point. Step number 10 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01525 0.00555 0.01112 0.01750 0.01883 Eigenvalues --- 0.02061 0.02535 0.03190 0.03716 0.03888 Eigenvalues --- 0.03966 0.05022 0.05177 0.05457 0.05560 Eigenvalues --- 0.09347 0.09776 0.12518 0.12668 0.13056 Eigenvalues --- 0.13872 0.14228 0.14783 0.14870 0.15643 Eigenvalues --- 0.15691 0.15939 0.19202 0.28211 0.28350 Eigenvalues --- 0.29748 0.29846 0.30179 0.31198 0.31871 Eigenvalues --- 0.32314 0.34938 0.34938 0.37291 0.39244 Eigenvalues --- 0.42450 0.48023 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 R17 1 -0.39160 -0.34665 -0.27440 -0.25030 -0.19647 R15 D51 D45 R5 D17 1 -0.18334 0.17892 -0.17891 -0.17492 0.16712 RFO step: Lambda0=3.830808026D-09 Lambda=-9.15071095D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062014 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04852 0.00001 0.00000 0.00001 0.00001 2.04853 R2 2.05468 0.00002 0.00000 0.00001 0.00001 2.05469 R3 2.61375 -0.00004 0.00000 -0.00012 -0.00012 2.61363 R4 4.29445 0.00002 0.00000 -0.00050 -0.00050 4.29395 R5 4.79706 0.00003 0.00000 0.00077 0.00077 4.79783 R6 4.78587 0.00003 0.00000 -0.00088 -0.00088 4.78498 R7 4.58464 -0.00003 0.00000 -0.00121 -0.00121 4.58343 R8 5.20455 -0.00001 0.00000 -0.00192 -0.00192 5.20263 R9 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R10 2.65900 0.00003 0.00000 0.00014 0.00014 2.65914 R11 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.61367 -0.00003 0.00000 -0.00009 -0.00009 2.61358 R13 2.05469 0.00001 0.00000 0.00002 0.00002 2.05471 R14 2.04856 0.00001 0.00000 0.00000 0.00000 2.04856 R15 4.78459 0.00003 0.00000 0.00046 0.00046 4.78505 R16 4.29450 0.00000 0.00000 0.00076 0.00076 4.29525 R17 4.79674 0.00003 0.00000 0.00156 0.00156 4.79830 R18 5.20228 0.00001 0.00000 0.00059 0.00059 5.20288 R19 4.58671 -0.00005 0.00000 -0.00095 -0.00095 4.58577 R20 2.05269 0.00000 0.00000 0.00005 0.00005 2.05273 R21 2.61899 -0.00001 0.00000 -0.00009 -0.00009 2.61890 R22 2.04879 -0.00001 0.00000 0.00002 0.00002 2.04881 R23 2.04875 0.00000 0.00000 0.00004 0.00004 2.04879 R24 2.05268 0.00001 0.00000 0.00006 0.00006 2.05274 A1 1.99834 -0.00001 0.00000 -0.00005 -0.00005 1.99828 A2 2.10576 0.00002 0.00000 0.00014 0.00014 2.10590 A3 1.90765 -0.00003 0.00000 -0.00059 -0.00059 1.90706 A4 1.21422 -0.00003 0.00000 -0.00078 -0.00078 1.21344 A5 2.09456 0.00000 0.00000 0.00004 0.00004 2.09459 A6 1.54714 -0.00002 0.00000 -0.00111 -0.00111 1.54603 A7 1.60538 -0.00002 0.00000 -0.00058 -0.00058 1.60480 A8 1.78405 0.00004 0.00000 0.00094 0.00094 1.78499 A9 1.64056 0.00004 0.00000 0.00131 0.00131 1.64187 A10 2.22181 0.00004 0.00000 0.00097 0.00097 2.22278 A11 0.73938 -0.00001 0.00000 -0.00002 -0.00002 0.73936 A12 2.07101 0.00002 0.00000 0.00002 0.00002 2.07103 A13 2.13013 -0.00002 0.00000 -0.00001 -0.00001 2.13012 A14 2.05810 0.00000 0.00000 -0.00020 -0.00020 2.05790 A15 2.05816 0.00000 0.00000 -0.00026 -0.00026 2.05790 A16 2.13008 -0.00002 0.00000 0.00006 0.00006 2.13013 A17 2.07110 0.00002 0.00000 0.00001 0.00001 2.07110 A18 2.09498 -0.00002 0.00000 -0.00009 -0.00009 2.09489 A19 2.10572 0.00002 0.00000 0.00013 0.00013 2.10584 A20 2.22146 0.00004 0.00000 0.00072 0.00072 2.22218 A21 1.78347 0.00005 0.00000 0.00085 0.00085 1.78432 A22 1.63954 0.00005 0.00000 0.00134 0.00134 1.64088 A23 1.99839 -0.00001 0.00000 -0.00004 -0.00004 1.99835 A24 1.60367 0.00001 0.00000 0.00030 0.00030 1.60396 A25 1.54602 0.00000 0.00000 -0.00030 -0.00030 1.54572 A26 1.21556 -0.00004 0.00000 -0.00120 -0.00120 1.21436 A27 1.90885 -0.00004 0.00000 -0.00112 -0.00112 1.90772 A28 0.73948 -0.00001 0.00000 -0.00017 -0.00017 0.73931 A29 1.90474 -0.00002 0.00000 -0.00016 -0.00016 1.90458 A30 0.70996 0.00000 0.00000 -0.00003 -0.00003 0.70992 A31 1.40537 0.00002 0.00000 0.00021 0.00021 1.40558 A32 2.29560 -0.00002 0.00000 -0.00022 -0.00022 2.29538 A33 1.35718 0.00001 0.00000 0.00016 0.00016 1.35734 A34 1.30310 0.00000 0.00000 -0.00059 -0.00059 1.30251 A35 1.72634 -0.00002 0.00000 0.00013 0.00013 1.72647 A36 2.03936 0.00002 0.00000 0.00039 0.00039 2.03975 A37 2.09473 -0.00002 0.00000 -0.00032 -0.00032 2.09441 A38 2.01012 0.00000 0.00000 -0.00007 -0.00007 2.01005 A39 2.09531 0.00001 0.00000 0.00031 0.00031 2.09561 A40 1.90436 0.00000 0.00000 0.00019 0.00019 1.90455 A41 0.70977 0.00000 0.00000 0.00025 0.00025 0.71002 A42 1.72637 0.00000 0.00000 0.00034 0.00034 1.72671 A43 2.03961 0.00001 0.00000 0.00064 0.00064 2.04025 A44 1.30324 0.00000 0.00000 -0.00065 -0.00065 1.30259 A45 2.29485 0.00000 0.00000 0.00043 0.00043 2.29528 A46 1.35734 0.00000 0.00000 0.00018 0.00018 1.35752 A47 1.40650 0.00000 0.00000 -0.00006 -0.00006 1.40644 A48 2.09523 0.00001 0.00000 0.00026 0.00026 2.09548 A49 2.09445 -0.00001 0.00000 -0.00035 -0.00035 2.09410 A50 2.01027 -0.00001 0.00000 -0.00018 -0.00018 2.01010 D1 2.80102 0.00002 0.00000 0.00025 0.00025 2.80128 D2 -0.57887 0.00000 0.00000 -0.00069 -0.00069 -0.57957 D3 0.11307 0.00002 0.00000 -0.00004 -0.00004 0.11303 D4 3.01636 0.00000 0.00000 -0.00099 -0.00099 3.01538 D5 -1.89253 0.00002 0.00000 0.00037 0.00037 -1.89216 D6 1.01076 -0.00001 0.00000 -0.00058 -0.00058 1.01018 D7 -1.47070 0.00002 0.00000 0.00049 0.00049 -1.47021 D8 1.43259 -0.00001 0.00000 -0.00046 -0.00046 1.43213 D9 -1.97003 0.00002 0.00000 -0.00018 -0.00018 -1.97021 D10 0.93326 -0.00001 0.00000 -0.00113 -0.00113 0.93213 D11 -0.86318 -0.00001 0.00000 0.00045 0.00045 -0.86273 D12 -2.90464 0.00002 0.00000 0.00078 0.00078 -2.90387 D13 0.00078 -0.00001 0.00000 -0.00019 -0.00019 0.00059 D14 0.00033 0.00000 0.00000 -0.00014 -0.00014 0.00019 D15 2.90575 -0.00003 0.00000 -0.00110 -0.00110 2.90465 D16 -3.01539 -0.00001 0.00000 0.00057 0.00057 -3.01482 D17 0.57874 0.00001 0.00000 0.00059 0.00059 0.57933 D18 -0.93501 0.00002 0.00000 0.00174 0.00175 -0.93326 D19 -1.01178 0.00001 0.00000 0.00106 0.00106 -1.01072 D20 -1.43347 0.00001 0.00000 0.00099 0.00099 -1.43247 D21 -0.11165 -0.00004 0.00000 -0.00043 -0.00043 -0.11208 D22 -2.80071 -0.00002 0.00000 -0.00041 -0.00041 -2.80112 D23 1.96873 -0.00001 0.00000 0.00074 0.00074 1.96948 D24 1.89196 -0.00002 0.00000 0.00006 0.00006 1.89202 D25 1.47028 -0.00002 0.00000 -0.00001 -0.00001 1.47026 D26 0.86444 0.00000 0.00000 -0.00077 -0.00077 0.86367 D27 -0.00060 0.00000 0.00000 0.00011 0.00011 -0.00049 D28 0.43870 0.00000 0.00000 0.00033 0.00033 0.43903 D29 -0.04298 0.00000 0.00000 -0.00012 -0.00012 -0.04310 D30 -1.79967 -0.00001 0.00000 -0.00097 -0.00097 -1.80065 D31 1.78927 0.00000 0.00000 -0.00024 -0.00024 1.78903 D32 0.04142 0.00000 0.00000 0.00035 0.00035 0.04178 D33 0.48072 0.00000 0.00000 0.00058 0.00058 0.48130 D34 -0.00096 0.00000 0.00000 0.00013 0.00013 -0.00083 D35 -1.75765 -0.00001 0.00000 -0.00073 -0.00073 -1.75838 D36 1.83129 0.00000 0.00000 0.00000 0.00000 1.83130 D37 -0.43956 -0.00001 0.00000 -0.00008 -0.00008 -0.43964 D38 -0.00026 0.00000 0.00000 0.00014 0.00014 -0.00012 D39 -0.48194 0.00000 0.00000 -0.00031 -0.00031 -0.48225 D40 -2.23863 -0.00002 0.00000 -0.00117 -0.00117 -2.23980 D41 1.35032 -0.00001 0.00000 -0.00043 -0.00043 1.34988 D42 -1.78996 0.00000 0.00000 0.00054 0.00054 -1.78942 D43 -1.35066 0.00001 0.00000 0.00076 0.00076 -1.34990 D44 -1.83234 0.00001 0.00000 0.00031 0.00031 -1.83203 D45 2.69415 -0.00001 0.00000 -0.00055 -0.00055 2.69361 D46 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D47 1.79851 0.00001 0.00000 0.00075 0.00075 1.79926 D48 2.23781 0.00002 0.00000 0.00097 0.00097 2.23878 D49 1.75613 0.00002 0.00000 0.00052 0.00052 1.75665 D50 -0.00057 0.00000 0.00000 -0.00034 -0.00034 -0.00090 D51 -2.69481 0.00001 0.00000 0.00040 0.00040 -2.69441 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002467 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-4.556887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014478 0.069050 0.004962 2 1 0 -0.031833 -0.070362 1.078999 3 1 0 1.019739 0.051278 -0.408974 4 6 0 -0.997619 0.732797 -0.664361 5 1 0 -0.791120 1.138402 -1.653791 6 6 0 -2.340266 0.659580 -0.249598 7 1 0 -3.106586 1.011968 -0.938588 8 6 0 -2.728551 -0.079961 0.852733 9 1 0 -3.784692 -0.210816 1.075616 10 1 0 -2.072450 -0.180628 1.709797 11 1 0 -2.242687 -2.522341 1.311468 12 6 0 -2.000614 -2.164886 0.314680 13 6 0 -0.678179 -2.092823 -0.093468 14 1 0 -2.790449 -2.276464 -0.419600 15 1 0 -0.431341 -2.148761 -1.147686 16 1 0 0.116083 -2.393956 0.583606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084037 0.000000 3 H 1.087294 1.826106 0.000000 4 C 1.383074 2.148746 2.144627 0.000000 5 H 2.131657 3.083142 2.451656 1.089095 0.000000 6 C 2.440972 2.761675 3.418343 1.407157 2.144967 7 H 3.394174 3.833562 4.269657 2.144966 2.426702 8 C 2.874913 2.706211 3.957121 2.440957 3.394217 9 H 3.957060 3.755488 5.035401 3.418436 4.269840 10 H 2.706302 2.138734 3.755610 2.761564 3.833455 11 H 3.676555 3.309700 4.497428 4.006247 4.929589 12 C 3.024399 2.974443 3.815441 3.218864 4.031062 13 C 2.272258 2.425447 2.753114 2.900360 3.590010 14 H 3.680938 3.837011 4.464978 3.511381 4.145100 15 H 2.538904 3.072047 2.737060 2.976180 3.345298 16 H 2.532104 2.380417 2.789440 3.546031 4.278611 6 7 8 9 10 6 C 0.000000 7 H 1.089096 0.000000 8 C 1.383047 2.131677 0.000000 9 H 2.144796 2.451948 1.087306 0.000000 10 H 2.148699 3.083126 1.084049 1.826163 0.000000 11 H 3.545571 4.277898 2.532138 2.788647 2.381442 12 C 2.900239 3.589743 2.272951 2.753244 2.426683 13 C 3.219105 4.031267 3.025051 3.815643 2.975273 14 H 2.975218 3.344111 2.539151 2.736987 3.072847 15 H 3.512455 4.146186 3.682225 4.465834 3.838228 16 H 4.006491 4.929806 3.676812 4.497135 3.310107 11 12 13 14 15 11 H 0.000000 12 C 1.086259 0.000000 13 C 2.146163 1.385861 0.000000 14 H 1.832238 1.084185 2.145174 0.000000 15 H 3.077008 2.145086 1.084174 2.472208 0.000000 16 H 2.471854 2.145973 1.086261 3.077037 1.832257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445729 1.437693 0.489473 2 1 0 -0.126063 1.069354 1.457603 3 1 0 -0.392045 2.517924 0.377993 4 6 0 -1.322144 0.704530 -0.289796 5 1 0 -1.870117 1.214778 -1.080682 6 6 0 -1.323178 -0.702627 -0.289924 7 1 0 -1.871749 -1.211923 -1.081010 8 6 0 -0.448328 -1.437219 0.489711 9 1 0 -0.395571 -2.517476 0.377921 10 1 0 -0.128551 -1.069379 1.458008 11 1 0 2.074670 -1.237784 0.569906 12 6 0 1.576376 -0.693965 -0.227543 13 6 0 1.577510 0.691895 -0.227079 14 1 0 1.471333 -1.236804 -1.160146 15 1 0 1.474190 1.235401 -1.159473 16 1 0 2.076863 1.234068 0.570830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397106 3.4577190 2.2550374 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 223.9714541679 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=19757727. SCF Done: E(RB3LYP) = -234.543896121 A.U. after 8 cycles Convg = 0.4384D-08 -V/T = 2.0103 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 -0.000034979 0.000066715 -0.000001948 2 1 -0.000014775 -0.000056804 -0.000004890 3 1 0.000020847 0.000012906 0.000019497 4 6 0.000056167 0.000043967 0.000006395 5 1 -0.000016764 -0.000038981 -0.000019324 6 6 -0.000050509 0.000069946 0.000060523 7 1 0.000003306 -0.000040660 -0.000026933 8 6 0.000019382 0.000018290 -0.000047342 9 1 0.000002196 0.000044528 0.000023135 10 1 0.000018612 -0.000084211 -0.000022316 11 1 0.000007050 -0.000019041 0.000008180 12 6 -0.000059751 0.000055567 0.000019792 13 6 0.000016197 0.000021563 -0.000005373 14 1 0.000021345 -0.000048064 -0.000005446 15 1 -0.000005105 -0.000031954 -0.000003356 16 1 0.000016781 -0.000013768 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084211 RMS 0.000034444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042470 RMS 0.000011210 Search for a saddle point. Step number 11 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01540 0.00572 0.01078 0.01657 0.01884 Eigenvalues --- 0.02066 0.02535 0.02669 0.03715 0.03889 Eigenvalues --- 0.03993 0.04891 0.05175 0.05392 0.05552 Eigenvalues --- 0.09241 0.09774 0.12461 0.12680 0.12987 Eigenvalues --- 0.13827 0.13927 0.14779 0.14869 0.15518 Eigenvalues --- 0.15646 0.15939 0.19206 0.28210 0.28335 Eigenvalues --- 0.29738 0.29846 0.30182 0.31199 0.31872 Eigenvalues --- 0.32312 0.34938 0.34938 0.37294 0.39244 Eigenvalues --- 0.42432 0.47992 Eigenvectors required to have negative eigenvalues: R16 R4 R18 R8 R17 1 -0.40140 -0.34750 -0.27915 -0.24105 -0.21462 R15 R5 D51 D45 R6 1 -0.19597 -0.18904 0.17030 -0.16885 -0.16375 RFO step: Lambda0=5.503306294D-09 Lambda=-3.68703434D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021209 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04853 0.00001 0.00000 0.00000 0.00000 2.04853 R2 2.05469 0.00001 0.00000 0.00000 0.00000 2.05469 R3 2.61363 -0.00001 0.00000 -0.00002 -0.00002 2.61361 R4 4.29395 0.00001 0.00000 -0.00016 -0.00016 4.29378 R5 4.79783 0.00002 0.00000 0.00084 0.00084 4.79868 R6 4.78498 0.00001 0.00000 0.00007 0.00007 4.78506 R7 4.58343 -0.00002 0.00000 -0.00057 -0.00057 4.58286 R8 5.20263 0.00001 0.00000 -0.00052 -0.00052 5.20211 R9 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R10 2.65914 0.00002 0.00000 0.00007 0.00007 2.65921 R11 2.05809 0.00000 0.00000 0.00000 0.00000 2.05810 R12 2.61358 -0.00001 0.00000 -0.00003 -0.00003 2.61355 R13 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R14 2.04856 0.00001 0.00000 -0.00001 -0.00001 2.04855 R15 4.78505 0.00002 0.00000 0.00046 0.00046 4.78550 R16 4.29525 0.00000 0.00000 0.00002 0.00002 4.29528 R17 4.79830 0.00002 0.00000 0.00102 0.00102 4.79932 R18 5.20288 0.00001 0.00000 0.00040 0.00040 5.20327 R19 4.58577 -0.00004 0.00000 -0.00094 -0.00094 4.58483 R20 2.05273 0.00000 0.00000 0.00004 0.00004 2.05277 R21 2.61890 0.00002 0.00000 0.00010 0.00010 2.61900 R22 2.04881 -0.00001 0.00000 0.00003 0.00003 2.04884 R23 2.04879 0.00000 0.00000 0.00003 0.00003 2.04882 R24 2.05274 0.00001 0.00000 0.00004 0.00004 2.05278 A1 1.99828 -0.00001 0.00000 -0.00004 -0.00004 1.99825 A2 2.10590 0.00001 0.00000 0.00002 0.00002 2.10592 A3 1.90706 -0.00002 0.00000 -0.00032 -0.00032 1.90674 A4 1.21344 -0.00001 0.00000 -0.00024 -0.00024 1.21320 A5 2.09459 0.00000 0.00000 0.00008 0.00008 2.09467 A6 1.54603 0.00000 0.00000 -0.00020 -0.00020 1.54583 A7 1.60480 -0.00001 0.00000 -0.00021 -0.00021 1.60460 A8 1.78499 0.00001 0.00000 0.00026 0.00026 1.78525 A9 1.64187 0.00001 0.00000 0.00035 0.00035 1.64222 A10 2.22278 0.00001 0.00000 0.00025 0.00025 2.22303 A11 0.73936 0.00000 0.00000 -0.00009 -0.00009 0.73927 A12 2.07103 0.00001 0.00000 0.00003 0.00003 2.07106 A13 2.13012 -0.00001 0.00000 -0.00007 -0.00007 2.13005 A14 2.05790 0.00000 0.00000 -0.00009 -0.00009 2.05781 A15 2.05790 0.00000 0.00000 -0.00009 -0.00009 2.05781 A16 2.13013 -0.00001 0.00000 -0.00006 -0.00006 2.13007 A17 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 A18 2.09489 -0.00001 0.00000 -0.00002 -0.00002 2.09488 A19 2.10584 0.00001 0.00000 0.00001 0.00001 2.10586 A20 2.22218 0.00002 0.00000 0.00029 0.00029 2.22247 A21 1.78432 0.00002 0.00000 0.00035 0.00035 1.78467 A22 1.64088 0.00002 0.00000 0.00051 0.00051 1.64139 A23 1.99835 0.00000 0.00000 -0.00005 -0.00005 1.99829 A24 1.60396 0.00001 0.00000 0.00026 0.00026 1.60422 A25 1.54572 0.00001 0.00000 0.00023 0.00023 1.54596 A26 1.21436 -0.00002 0.00000 -0.00053 -0.00053 1.21383 A27 1.90772 -0.00003 0.00000 -0.00063 -0.00063 1.90710 A28 0.73931 0.00000 0.00000 -0.00013 -0.00013 0.73918 A29 1.90458 -0.00001 0.00000 -0.00009 -0.00009 1.90449 A30 0.70992 0.00000 0.00000 -0.00002 -0.00002 0.70991 A31 1.40558 0.00001 0.00000 0.00026 0.00026 1.40584 A32 2.29538 -0.00001 0.00000 -0.00015 -0.00015 2.29524 A33 1.35734 0.00002 0.00000 0.00050 0.00050 1.35784 A34 1.30251 0.00000 0.00000 0.00008 0.00008 1.30259 A35 1.72647 -0.00001 0.00000 -0.00007 -0.00007 1.72640 A36 2.03975 0.00002 0.00000 0.00058 0.00058 2.04032 A37 2.09441 0.00000 0.00000 -0.00019 -0.00019 2.09422 A38 2.01005 0.00000 0.00000 -0.00008 -0.00008 2.00997 A39 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A40 1.90455 0.00000 0.00000 0.00002 0.00002 1.90457 A41 0.71002 0.00000 0.00000 0.00007 0.00007 0.71010 A42 1.72671 -0.00001 0.00000 -0.00001 -0.00001 1.72670 A43 2.04025 0.00001 0.00000 0.00055 0.00055 2.04080 A44 1.30259 0.00000 0.00000 0.00004 0.00004 1.30263 A45 2.29528 0.00000 0.00000 0.00009 0.00009 2.29537 A46 1.35752 0.00001 0.00000 0.00043 0.00043 1.35795 A47 1.40644 -0.00001 0.00000 0.00008 0.00008 1.40652 A48 2.09548 0.00000 0.00000 -0.00001 -0.00001 2.09548 A49 2.09410 0.00001 0.00000 -0.00015 -0.00015 2.09394 A50 2.01010 0.00000 0.00000 -0.00013 -0.00013 2.00997 D1 2.80128 0.00002 0.00000 0.00076 0.00076 2.80203 D2 -0.57957 0.00002 0.00000 0.00009 0.00009 -0.57947 D3 0.11303 0.00002 0.00000 0.00060 0.00060 0.11363 D4 3.01538 0.00001 0.00000 -0.00007 -0.00007 3.01531 D5 -1.89216 0.00001 0.00000 0.00065 0.00065 -1.89151 D6 1.01018 0.00000 0.00000 -0.00001 -0.00001 1.01017 D7 -1.47021 0.00001 0.00000 0.00062 0.00062 -1.46959 D8 1.43213 0.00000 0.00000 -0.00005 -0.00005 1.43209 D9 -1.97021 0.00002 0.00000 0.00057 0.00057 -1.96964 D10 0.93213 0.00001 0.00000 -0.00009 -0.00009 0.93204 D11 -0.86273 -0.00001 0.00000 0.00000 0.00000 -0.86272 D12 -2.90387 0.00000 0.00000 0.00055 0.00055 -2.90332 D13 0.00059 -0.00001 0.00000 -0.00023 -0.00023 0.00036 D14 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00010 D15 2.90465 -0.00001 0.00000 -0.00087 -0.00087 2.90378 D16 -3.01482 -0.00002 0.00000 -0.00020 -0.00020 -3.01502 D17 0.57933 -0.00001 0.00000 -0.00004 -0.00004 0.57929 D18 -0.93326 0.00000 0.00000 0.00052 0.00052 -0.93274 D19 -1.01072 0.00000 0.00000 0.00034 0.00034 -1.01039 D20 -1.43247 0.00000 0.00000 0.00036 0.00036 -1.43211 D21 -0.11208 -0.00003 0.00000 -0.00100 -0.00100 -0.11308 D22 -2.80112 -0.00002 0.00000 -0.00084 -0.00084 -2.80196 D23 1.96948 -0.00001 0.00000 -0.00028 -0.00028 1.96920 D24 1.89202 -0.00001 0.00000 -0.00046 -0.00046 1.89156 D25 1.47026 -0.00001 0.00000 -0.00043 -0.00043 1.46983 D26 0.86367 0.00001 0.00000 -0.00019 -0.00019 0.86348 D27 -0.00049 0.00000 0.00000 0.00007 0.00007 -0.00042 D28 0.43903 0.00000 0.00000 0.00012 0.00012 0.43915 D29 -0.04310 0.00001 0.00000 0.00012 0.00012 -0.04298 D30 -1.80065 0.00000 0.00000 -0.00061 -0.00061 -1.80125 D31 1.78903 0.00000 0.00000 0.00015 0.00015 1.78918 D32 0.04178 -0.00001 0.00000 0.00003 0.00003 0.04181 D33 0.48130 0.00000 0.00000 0.00007 0.00007 0.48137 D34 -0.00083 0.00000 0.00000 0.00008 0.00008 -0.00076 D35 -1.75838 -0.00001 0.00000 -0.00065 -0.00065 -1.75903 D36 1.83130 0.00000 0.00000 0.00011 0.00011 1.83140 D37 -0.43964 -0.00001 0.00000 -0.00001 -0.00001 -0.43965 D38 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00008 D39 -0.48225 0.00000 0.00000 0.00003 0.00003 -0.48221 D40 -2.23980 -0.00001 0.00000 -0.00069 -0.00069 -2.24049 D41 1.34988 0.00000 0.00000 0.00006 0.00006 1.34995 D42 -1.78942 0.00000 0.00000 -0.00006 -0.00006 -1.78948 D43 -1.34990 0.00000 0.00000 -0.00001 -0.00001 -1.34991 D44 -1.83203 0.00001 0.00000 -0.00001 -0.00001 -1.83204 D45 2.69361 0.00000 0.00000 -0.00074 -0.00074 2.69287 D46 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D47 1.79926 0.00000 0.00000 0.00068 0.00068 1.79994 D48 2.23878 0.00001 0.00000 0.00073 0.00073 2.23950 D49 1.75665 0.00001 0.00000 0.00073 0.00073 1.75737 D50 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D51 -2.69441 0.00001 0.00000 0.00076 0.00076 -2.69365 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.815978D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2723 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5389 -DE/DX = 0.0 ! ! R6 R(1,16) 2.5321 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4254 -DE/DX = 0.0 ! ! R8 R(3,13) 2.7531 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,8) 1.383 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R14 R(8,10) 1.084 -DE/DX = 0.0 ! ! R15 R(8,11) 2.5321 -DE/DX = 0.0 ! ! R16 R(8,12) 2.273 -DE/DX = 0.0 ! ! R17 R(8,14) 2.5392 -DE/DX = 0.0 ! ! R18 R(9,12) 2.7532 -DE/DX = 0.0 ! ! R19 R(10,12) 2.4267 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3859 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0842 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4932 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6592 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.2666 -DE/DX = 0.0 ! ! A4 A(2,1,16) 69.5252 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0113 -DE/DX = 0.0 ! ! A6 A(3,1,15) 88.5808 -DE/DX = 0.0 ! ! A7 A(3,1,16) 91.9485 -DE/DX = 0.0 ! ! A8 A(4,1,13) 102.2725 -DE/DX = 0.0 ! ! A9 A(4,1,15) 94.0721 -DE/DX = 0.0 ! ! A10 A(4,1,16) 127.356 -DE/DX = 0.0 ! ! A11 A(15,1,16) 42.3623 -DE/DX = 0.0 ! ! A12 A(1,4,5) 118.6614 -DE/DX = 0.0 ! ! A13 A(1,4,6) 122.0469 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.9092 -DE/DX = 0.0 ! ! A15 A(4,6,7) 117.909 -DE/DX = 0.0 ! ! A16 A(4,6,8) 122.0476 -DE/DX = 0.0 ! ! A17 A(7,6,8) 118.6654 -DE/DX = 0.0 ! ! A18 A(6,8,9) 120.0286 -DE/DX = 0.0 ! ! A19 A(6,8,10) 120.656 -DE/DX = 0.0 ! ! A20 A(6,8,11) 127.3217 -DE/DX = 0.0 ! ! A21 A(6,8,12) 102.2337 -DE/DX = 0.0 ! ! A22 A(6,8,14) 94.0154 -DE/DX = 0.0 ! ! A23 A(9,8,10) 114.4968 -DE/DX = 0.0 ! ! A24 A(9,8,11) 91.9003 -DE/DX = 0.0 ! ! A25 A(9,8,14) 88.5634 -DE/DX = 0.0 ! ! A26 A(10,8,11) 69.5779 -DE/DX = 0.0 ! ! A27 A(10,8,14) 109.3045 -DE/DX = 0.0 ! ! A28 A(11,8,14) 42.3594 -DE/DX = 0.0 ! ! A29 A(8,12,13) 109.1245 -DE/DX = 0.0 ! ! A30 A(9,12,10) 40.6757 -DE/DX = 0.0 ! ! A31 A(9,12,11) 80.5337 -DE/DX = 0.0 ! ! A32 A(9,12,13) 131.5157 -DE/DX = 0.0 ! ! A33 A(9,12,14) 77.7696 -DE/DX = 0.0 ! ! A34 A(10,12,11) 74.6285 -DE/DX = 0.0 ! ! A35 A(10,12,13) 98.9194 -DE/DX = 0.0 ! ! A36 A(10,12,14) 116.8689 -DE/DX = 0.0 ! ! A37 A(11,12,13) 120.0009 -DE/DX = 0.0 ! ! A38 A(11,12,14) 115.1676 -DE/DX = 0.0 ! ! A39 A(13,12,14) 120.0699 -DE/DX = 0.0 ! ! A40 A(1,13,12) 109.1229 -DE/DX = 0.0 ! ! A41 A(2,13,3) 40.6813 -DE/DX = 0.0 ! ! A42 A(2,13,12) 98.9332 -DE/DX = 0.0 ! ! A43 A(2,13,15) 116.8975 -DE/DX = 0.0 ! ! A44 A(2,13,16) 74.6331 -DE/DX = 0.0 ! ! A45 A(3,13,12) 131.5097 -DE/DX = 0.0 ! ! A46 A(3,13,15) 77.7801 -DE/DX = 0.0 ! ! A47 A(3,13,16) 80.5831 -DE/DX = 0.0 ! ! A48 A(12,13,15) 120.0624 -DE/DX = 0.0 ! ! A49 A(12,13,16) 119.9828 -DE/DX = 0.0 ! ! A50 A(15,13,16) 115.1702 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 160.5013 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.2067 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 6.4763 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 172.7684 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -108.4128 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 57.8793 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -84.2368 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 82.0552 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -112.8849 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 53.4071 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -49.4305 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -166.3794 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 0.034 -DE/DX = 0.0 ! ! D14 D(5,4,6,7) 0.0111 -DE/DX = 0.0 ! ! D15 D(5,4,6,8) 166.4244 -DE/DX = 0.0 ! ! D16 D(4,6,8,9) -172.7363 -DE/DX = 0.0 ! ! D17 D(4,6,8,10) 33.1931 -DE/DX = 0.0 ! ! D18 D(4,6,8,11) -53.4719 -DE/DX = 0.0 ! ! D19 D(4,6,8,12) -57.9101 -DE/DX = 0.0 ! ! D20 D(4,6,8,14) -82.0747 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -6.4217 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -160.4924 -DE/DX = 0.0 ! ! D23 D(7,6,8,11) 112.8427 -DE/DX = 0.0 ! ! D24 D(7,6,8,12) 108.4045 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 84.2399 -DE/DX = 0.0 ! ! D26 D(6,8,12,13) 49.4847 -DE/DX = 0.0 ! ! D27 D(8,12,13,1) -0.028 -DE/DX = 0.0 ! ! D28 D(8,12,13,2) 25.1548 -DE/DX = 0.0 ! ! D29 D(8,12,13,3) -2.4692 -DE/DX = 0.0 ! ! D30 D(8,12,13,15) -103.1694 -DE/DX = 0.0 ! ! D31 D(8,12,13,16) 102.504 -DE/DX = 0.0 ! ! D32 D(9,12,13,1) 2.3936 -DE/DX = 0.0 ! ! D33 D(9,12,13,2) 27.5763 -DE/DX = 0.0 ! ! D34 D(9,12,13,3) -0.0477 -DE/DX = 0.0 ! ! D35 D(9,12,13,15) -100.7479 -DE/DX = 0.0 ! ! D36 D(9,12,13,16) 104.9255 -DE/DX = 0.0 ! ! D37 D(10,12,13,1) -25.1894 -DE/DX = 0.0 ! ! D38 D(10,12,13,2) -0.0066 -DE/DX = 0.0 ! ! D39 D(10,12,13,3) -27.6307 -DE/DX = 0.0 ! ! D40 D(10,12,13,15) -128.3308 -DE/DX = 0.0 ! ! D41 D(10,12,13,16) 77.3426 -DE/DX = 0.0 ! ! D42 D(11,12,13,1) -102.5262 -DE/DX = 0.0 ! ! D43 D(11,12,13,2) -77.3435 -DE/DX = 0.0 ! ! D44 D(11,12,13,3) -104.9675 -DE/DX = 0.0 ! ! D45 D(11,12,13,15) 154.3323 -DE/DX = 0.0 ! ! D46 D(11,12,13,16) 0.0057 -DE/DX = 0.0 ! ! D47 D(14,12,13,1) 103.0897 -DE/DX = 0.0 ! ! D48 D(14,12,13,2) 128.2725 -DE/DX = 0.0 ! ! D49 D(14,12,13,3) 100.6485 -DE/DX = 0.0 ! ! D50 D(14,12,13,15) -0.0517 -DE/DX = 0.0 ! ! D51 D(14,12,13,16) -154.3783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014478 0.069050 0.004962 2 1 0 -0.031833 -0.070362 1.078999 3 1 0 1.019739 0.051278 -0.408974 4 6 0 -0.997619 0.732797 -0.664361 5 1 0 -0.791120 1.138402 -1.653791 6 6 0 -2.340266 0.659580 -0.249598 7 1 0 -3.106586 1.011968 -0.938588 8 6 0 -2.728551 -0.079961 0.852733 9 1 0 -3.784692 -0.210816 1.075616 10 1 0 -2.072450 -0.180628 1.709797 11 1 0 -2.242687 -2.522341 1.311468 12 6 0 -2.000614 -2.164886 0.314680 13 6 0 -0.678179 -2.092823 -0.093468 14 1 0 -2.790449 -2.276464 -0.419600 15 1 0 -0.431341 -2.148761 -1.147686 16 1 0 0.116083 -2.393956 0.583606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084037 0.000000 3 H 1.087294 1.826106 0.000000 4 C 1.383074 2.148746 2.144627 0.000000 5 H 2.131657 3.083142 2.451656 1.089095 0.000000 6 C 2.440972 2.761675 3.418343 1.407157 2.144967 7 H 3.394174 3.833562 4.269657 2.144966 2.426702 8 C 2.874913 2.706211 3.957121 2.440957 3.394217 9 H 3.957060 3.755488 5.035401 3.418436 4.269840 10 H 2.706302 2.138734 3.755610 2.761564 3.833455 11 H 3.676555 3.309700 4.497428 4.006247 4.929589 12 C 3.024399 2.974443 3.815441 3.218864 4.031062 13 C 2.272258 2.425447 2.753114 2.900360 3.590010 14 H 3.680938 3.837011 4.464978 3.511381 4.145100 15 H 2.538904 3.072047 2.737060 2.976180 3.345298 16 H 2.532104 2.380417 2.789440 3.546031 4.278611 6 7 8 9 10 6 C 0.000000 7 H 1.089096 0.000000 8 C 1.383047 2.131677 0.000000 9 H 2.144796 2.451948 1.087306 0.000000 10 H 2.148699 3.083126 1.084049 1.826163 0.000000 11 H 3.545571 4.277898 2.532138 2.788647 2.381442 12 C 2.900239 3.589743 2.272951 2.753244 2.426683 13 C 3.219105 4.031267 3.025051 3.815643 2.975273 14 H 2.975218 3.344111 2.539151 2.736987 3.072847 15 H 3.512455 4.146186 3.682225 4.465834 3.838228 16 H 4.006491 4.929806 3.676812 4.497135 3.310107 11 12 13 14 15 11 H 0.000000 12 C 1.086259 0.000000 13 C 2.146163 1.385861 0.000000 14 H 1.832238 1.084185 2.145174 0.000000 15 H 3.077008 2.145086 1.084174 2.472208 0.000000 16 H 2.471854 2.145973 1.086261 3.077037 1.832257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445729 1.437693 0.489473 2 1 0 -0.126063 1.069354 1.457603 3 1 0 -0.392045 2.517924 0.377993 4 6 0 -1.322144 0.704530 -0.289796 5 1 0 -1.870117 1.214778 -1.080682 6 6 0 -1.323178 -0.702627 -0.289924 7 1 0 -1.871749 -1.211923 -1.081010 8 6 0 -0.448328 -1.437219 0.489711 9 1 0 -0.395571 -2.517476 0.377921 10 1 0 -0.128551 -1.069379 1.458008 11 1 0 2.074670 -1.237784 0.569906 12 6 0 1.576376 -0.693965 -0.227543 13 6 0 1.577510 0.691895 -0.227079 14 1 0 1.471333 -1.236804 -1.160146 15 1 0 1.474190 1.235401 -1.159473 16 1 0 2.076863 1.234068 0.570830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397106 3.4577190 2.2550374 ********************************************************************** 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 -- -10.18530 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80025 -0.73934 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48496 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40128 -0.39992 -0.36127 -0.35008 -0.33749 Alpha occ. eigenvalues -- -0.33500 -0.22102 -0.21898 Alpha virt. eigenvalues -- -0.00867 0.01963 0.09611 0.10981 0.12505 Alpha virt. eigenvalues -- 0.14391 0.14669 0.15217 0.17256 0.20358 Alpha virt. eigenvalues -- 0.20555 0.23968 0.24998 0.29349 0.32433 Alpha virt. eigenvalues -- 0.36491 0.43170 0.46595 0.50504 0.52395 Alpha virt. eigenvalues -- 0.55564 0.57713 0.58421 0.61579 0.62712 Alpha virt. eigenvalues -- 0.64308 0.65786 0.67229 0.67555 0.73016 Alpha virt. eigenvalues -- 0.74531 0.82098 0.85458 0.86439 0.86468 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89385 0.93857 0.95394 Alpha virt. eigenvalues -- 0.96131 0.98967 1.00756 1.05946 1.07022 Alpha virt. eigenvalues -- 1.11152 1.16091 1.23212 1.28849 1.38722 Alpha virt. eigenvalues -- 1.39819 1.49541 1.52980 1.60914 1.61221 Alpha virt. eigenvalues -- 1.73951 1.76574 1.83009 1.92104 1.93223 Alpha virt. eigenvalues -- 1.96065 1.97562 1.99286 2.03545 2.05347 Alpha virt. eigenvalues -- 2.09037 2.13050 2.19546 2.19763 2.25180 Alpha virt. eigenvalues -- 2.27778 2.27837 2.43196 2.52845 2.57674 Alpha virt. eigenvalues -- 2.60452 2.60935 2.67162 2.70078 2.87011 Alpha virt. eigenvalues -- 3.05018 4.12018 4.22891 4.27924 4.28737 Alpha virt. eigenvalues -- 4.43247 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097725 0.370670 0.362263 0.564569 -0.059636 -0.043048 2 H 0.370670 0.564514 -0.043171 -0.029601 0.005452 -0.013383 3 H 0.362263 -0.043171 0.573381 -0.026912 -0.007319 0.005469 4 C 0.564569 -0.029601 -0.026912 4.789118 0.369509 0.546391 5 H -0.059636 0.005452 -0.007319 0.369509 0.617479 -0.045292 6 C -0.043048 -0.013383 0.005469 0.546391 -0.045292 4.788993 7 H 0.006654 -0.000012 -0.000159 -0.045296 -0.008011 0.369507 8 C -0.030626 0.005835 0.000390 -0.043056 0.006655 0.564573 9 H 0.000389 -0.000092 -0.000007 0.005466 -0.000159 -0.026900 10 H 0.005826 0.005119 -0.000091 -0.013384 -0.000012 -0.029607 11 H 0.000867 0.000432 -0.000025 0.000522 0.000006 0.000307 12 C -0.014176 -0.006319 0.000938 -0.022210 -0.000100 -0.013603 13 C 0.090507 -0.013413 -0.004590 -0.013637 0.000601 -0.022181 14 H 0.000599 -0.000001 -0.000024 0.000449 -0.000006 -0.002514 15 H -0.007019 0.000916 -0.000782 -0.002521 0.000399 0.000447 16 H -0.008602 -0.002761 0.000385 0.000312 -0.000044 0.000522 7 8 9 10 11 12 1 C 0.006654 -0.030626 0.000389 0.005826 0.000867 -0.014176 2 H -0.000012 0.005835 -0.000092 0.005119 0.000432 -0.006319 3 H -0.000159 0.000390 -0.000007 -0.000091 -0.000025 0.000938 4 C -0.045296 -0.043056 0.005466 -0.013384 0.000522 -0.022210 5 H -0.008011 0.006655 -0.000159 -0.000012 0.000006 -0.000100 6 C 0.369507 0.564573 -0.026900 -0.029607 0.000307 -0.013603 7 H 0.617470 -0.059641 -0.007315 0.005452 -0.000044 0.000604 8 C -0.059641 5.097774 0.362274 0.370660 -0.008584 0.090458 9 H -0.007315 0.362274 0.573336 -0.043172 0.000384 -0.004588 10 H 0.005452 0.370660 -0.043172 0.564484 -0.002754 -0.013363 11 H -0.000044 -0.008584 0.000384 -0.002754 0.570581 0.376830 12 C 0.000604 0.090458 -0.004588 -0.013363 0.376830 5.022724 13 C -0.000099 -0.014152 0.000936 -0.006304 -0.038167 0.570508 14 H 0.000400 -0.007007 -0.000781 0.000915 -0.042372 0.382176 15 H -0.000006 0.000602 -0.000024 -0.000001 0.004826 -0.034302 16 H 0.000006 0.000864 -0.000025 0.000432 -0.008119 -0.038180 13 14 15 16 1 C 0.090507 0.000599 -0.007019 -0.008602 2 H -0.013413 -0.000001 0.000916 -0.002761 3 H -0.004590 -0.000024 -0.000782 0.000385 4 C -0.013637 0.000449 -0.002521 0.000312 5 H 0.000601 -0.000006 0.000399 -0.000044 6 C -0.022181 -0.002514 0.000447 0.000522 7 H -0.000099 0.000400 -0.000006 0.000006 8 C -0.014152 -0.007007 0.000602 0.000864 9 H 0.000936 -0.000781 -0.000024 -0.000025 10 H -0.006304 0.000915 -0.000001 0.000432 11 H -0.038167 -0.042372 0.004826 -0.008119 12 C 0.570508 0.382176 -0.034302 -0.038180 13 C 5.022731 -0.034299 0.382190 0.376826 14 H -0.034299 0.553330 -0.007935 0.004828 15 H 0.382190 -0.007935 0.553301 -0.042363 16 H 0.376826 0.004828 -0.042363 0.570622 Mulliken atomic charges: 1 1 C -0.336961 2 H 0.155815 3 H 0.140254 4 C -0.079720 5 H 0.120478 6 C -0.079680 7 H 0.120490 8 C -0.337019 9 H 0.140276 10 H 0.155801 11 H 0.145310 12 C -0.297397 13 C -0.297455 14 H 0.152242 15 H 0.152270 16 H 0.145297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040892 4 C 0.040757 6 C 0.040810 8 C -0.040942 12 C 0.000155 13 C 0.000112 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3926 Y= -0.0006 Z= 0.0069 Tot= 0.3927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6264 ZZ= -36.6993 XY= 0.0037 XZ= 2.5902 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0287 ZZ= 0.9558 XY= 0.0037 XZ= 2.5902 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6536 YYY= -0.0049 ZZZ= 0.1819 XYY= 1.1200 XXY= 0.0046 XXZ= -1.8725 XZZ= 1.1812 YZZ= -0.0016 YYZ= -1.1693 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2210 YYYY= -313.6656 ZZZZ= -102.5800 XXXY= 0.0221 XXXZ= 16.8350 YYYX= 0.0072 YYYZ= -0.0107 ZZZX= 2.7250 ZZZY= -0.0022 XXYY= -122.3110 XXZZ= -82.8318 YYZZ= -71.9728 XXYZ= -0.0083 YYXZ= 4.1486 ZZXY= 0.0043 N-N= 2.239714541679D+02 E-N=-9.900675416774D+02 KE= 2.321596622848D+02 B after Tr= -2.733519 -1.018739 0.084661 Rot= 0.724670 0.171427 -0.034865 0.666522 Ang= 87.12 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 H,8,B10,6,A9,4,D8,0 C,8,B11,6,A10,4,D9,0 C,12,B12,8,A11,6,D10,0 H,12,B13,8,A12,6,D11,0 H,13,B14,12,A13,8,D12,0 H,13,B15,12,A14,8,D13,0 Variables: B1=1.08403696 B2=1.08729404 B3=1.38307369 B4=1.08909534 B5=1.40715687 B6=1.08909584 B7=1.38304698 B8=1.08730625 B9=1.08404925 B10=2.53213781 B11=2.27295095 B12=1.3858614 B13=1.08418496 B14=1.08417389 B15=1.08626112 A1=114.49323703 A2=120.65922788 A3=118.66136585 A4=122.04694185 A5=117.90899612 A6=122.04764275 A7=120.02860438 A8=120.6560092 A9=127.32168679 A10=102.23374728 A11=109.12452196 A12=91.22685498 A13=120.06240202 A14=119.98281779 D1=-155.36963578 D2=160.50125495 D3=-33.20667692 D4=-166.37937993 D5=0.0339661 D6=-172.73627726 D7=33.19306037 D8=-53.47191622 D9=-57.91011337 D10=49.48470206 D11=-73.05423072 D12=-103.16941501 D13=102.50398717 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Feb-2011\ 0\\# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty\\Title Card Required\\0,1\C,0.0144778157,0.0690500648,0.0049615122\ H,-0.0318328693,-0.070362001,1.0789986246\H,1.0197389737,0.0512777927, -0.4089738521\C,-0.9976191861,0.7327965673,-0.6643613329\H,-0.79111954 87,1.1384016032,-1.6537910291\C,-2.3402663065,0.6595803895,-0.24959806 8\H,-3.106585865,1.0119675149,-0.9385881954\C,-2.7285509322,-0.0799608 751,0.8527325178\H,-3.7846923063,-0.2108158491,1.0756164545\H,-2.07244 98076,-0.1806280678,1.7097973989\H,-2.2426867434,-2.5223407632,1.31146 81097\C,-2.0006138578,-2.1648861093,0.3146801131\C,-0.6781791636,-2.09 2823117,-0.0934684186\H,-2.7904492242,-2.2764643956,-0.419600088\H,-0. 4313406997,-2.1487605181,-1.1476860473\H,0.1160831677,-2.3939561241,0. 583605786\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438961\RMSD=4.3 84e-09\RMSF=3.444e-05\Dipole=0.0172452,-0.1506268,0.0297055\Quadrupole =1.5185805,-2.8432777,1.3246971,-0.137295,0.0091718,-1.2119369\PG=C01 [X(C6H10)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 11 minutes 51.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:46:43 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,0,0.0144778157,0.0690500648,0.0049615122 H,0,-0.0318328693,-0.070362001,1.0789986246 H,0,1.0197389737,0.0512777927,-0.4089738521 C,0,-0.9976191861,0.7327965673,-0.6643613329 H,0,-0.7911195487,1.1384016032,-1.6537910291 C,0,-2.3402663065,0.6595803895,-0.249598068 H,0,-3.106585865,1.0119675149,-0.9385881954 C,0,-2.7285509322,-0.0799608751,0.8527325178 H,0,-3.7846923063,-0.2108158491,1.0756164545 H,0,-2.0724498076,-0.1806280678,1.7097973989 H,0,-2.2426867434,-2.5223407632,1.3114681097 C,0,-2.0006138578,-2.1648861093,0.3146801131 C,0,-0.6781791636,-2.092823117,-0.0934684186 H,0,-2.7904492242,-2.2764643956,-0.419600088 H,0,-0.4313406997,-2.1487605181,-1.1476860473 H,0,0.1160831677,-2.3939561241,0.583605786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2723 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.5389 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.5321 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4254 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.7531 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.383 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.084 calculate D2E/DX2 analytically ! ! R15 R(8,11) 2.5321 calculate D2E/DX2 analytically ! ! R16 R(8,12) 2.273 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.5392 calculate D2E/DX2 analytically ! ! R18 R(9,12) 2.7532 calculate D2E/DX2 analytically ! ! R19 R(10,12) 2.4267 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3859 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0842 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4932 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6592 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.2666 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 69.5252 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0113 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 88.5808 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 91.9485 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 102.2725 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 94.0721 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 127.356 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 42.3623 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.6614 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 122.0469 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.9092 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 117.909 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 122.0476 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 118.6654 calculate D2E/DX2 analytically ! ! A18 A(6,8,9) 120.0286 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 120.656 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 127.3217 calculate D2E/DX2 analytically ! ! A21 A(6,8,12) 102.2337 calculate D2E/DX2 analytically ! ! A22 A(6,8,14) 94.0154 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 114.4968 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 91.9003 calculate D2E/DX2 analytically ! ! A25 A(9,8,14) 88.5634 calculate D2E/DX2 analytically ! ! A26 A(10,8,11) 69.5779 calculate D2E/DX2 analytically ! ! A27 A(10,8,14) 109.3045 calculate D2E/DX2 analytically ! ! A28 A(11,8,14) 42.3594 calculate D2E/DX2 analytically ! ! A29 A(8,12,13) 109.1245 calculate D2E/DX2 analytically ! ! A30 A(9,12,10) 40.6757 calculate D2E/DX2 analytically ! ! A31 A(9,12,11) 80.5337 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 131.5157 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 77.7696 calculate D2E/DX2 analytically ! ! A34 A(10,12,11) 74.6285 calculate D2E/DX2 analytically ! ! A35 A(10,12,13) 98.9194 calculate D2E/DX2 analytically ! ! A36 A(10,12,14) 116.8689 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 120.0009 calculate D2E/DX2 analytically ! ! A38 A(11,12,14) 115.1676 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 120.0699 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 109.1229 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 40.6813 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 98.9332 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 116.8975 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 74.6331 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 131.5097 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 77.7801 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 80.5831 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 120.0624 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 119.9828 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 115.1702 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 160.5013 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.2067 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 6.4763 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 172.7684 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -108.4128 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 57.8793 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -84.2368 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 82.0552 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -112.8849 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 53.4071 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -49.4305 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -166.3794 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 0.034 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,7) 0.0111 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,8) 166.4244 calculate D2E/DX2 analytically ! ! D16 D(4,6,8,9) -172.7363 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,10) 33.1931 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,11) -53.4719 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,12) -57.9101 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,14) -82.0747 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -6.4217 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) -160.4924 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,11) 112.8427 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,12) 108.4045 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 84.2399 calculate D2E/DX2 analytically ! ! D26 D(6,8,12,13) 49.4847 calculate D2E/DX2 analytically ! ! D27 D(8,12,13,1) -0.028 calculate D2E/DX2 analytically ! ! D28 D(8,12,13,2) 25.1548 calculate D2E/DX2 analytically ! ! D29 D(8,12,13,3) -2.4692 calculate D2E/DX2 analytically ! ! D30 D(8,12,13,15) -103.1694 calculate D2E/DX2 analytically ! ! D31 D(8,12,13,16) 102.504 calculate D2E/DX2 analytically ! ! D32 D(9,12,13,1) 2.3936 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,2) 27.5763 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,3) -0.0477 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,15) -100.7479 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,16) 104.9255 calculate D2E/DX2 analytically ! ! D37 D(10,12,13,1) -25.1894 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,2) -0.0066 calculate D2E/DX2 analytically ! ! D39 D(10,12,13,3) -27.6307 calculate D2E/DX2 analytically ! ! D40 D(10,12,13,15) -128.3308 calculate D2E/DX2 analytically ! ! D41 D(10,12,13,16) 77.3426 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,1) -102.5262 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,2) -77.3435 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,3) -104.9675 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,15) 154.3323 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,16) 0.0057 calculate D2E/DX2 analytically ! ! D47 D(14,12,13,1) 103.0897 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,2) 128.2725 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,3) 100.6485 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,15) -0.0517 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,16) -154.3783 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 0.014478 0.069050 0.004962 2 1 0 -0.031833 -0.070362 1.078999 3 1 0 1.019739 0.051278 -0.408974 4 6 0 -0.997619 0.732797 -0.664361 5 1 0 -0.791120 1.138402 -1.653791 6 6 0 -2.340266 0.659580 -0.249598 7 1 0 -3.106586 1.011968 -0.938588 8 6 0 -2.728551 -0.079961 0.852733 9 1 0 -3.784692 -0.210816 1.075616 10 1 0 -2.072450 -0.180628 1.709797 11 1 0 -2.242687 -2.522341 1.311468 12 6 0 -2.000614 -2.164886 0.314680 13 6 0 -0.678179 -2.092823 -0.093468 14 1 0 -2.790449 -2.276464 -0.419600 15 1 0 -0.431341 -2.148761 -1.147686 16 1 0 0.116083 -2.393956 0.583606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084037 0.000000 3 H 1.087294 1.826106 0.000000 4 C 1.383074 2.148746 2.144627 0.000000 5 H 2.131657 3.083142 2.451656 1.089095 0.000000 6 C 2.440972 2.761675 3.418343 1.407157 2.144967 7 H 3.394174 3.833562 4.269657 2.144966 2.426702 8 C 2.874913 2.706211 3.957121 2.440957 3.394217 9 H 3.957060 3.755488 5.035401 3.418436 4.269840 10 H 2.706302 2.138734 3.755610 2.761564 3.833455 11 H 3.676555 3.309700 4.497428 4.006247 4.929589 12 C 3.024399 2.974443 3.815441 3.218864 4.031062 13 C 2.272258 2.425447 2.753114 2.900360 3.590010 14 H 3.680938 3.837011 4.464978 3.511381 4.145100 15 H 2.538904 3.072047 2.737060 2.976180 3.345298 16 H 2.532104 2.380417 2.789440 3.546031 4.278611 6 7 8 9 10 6 C 0.000000 7 H 1.089096 0.000000 8 C 1.383047 2.131677 0.000000 9 H 2.144796 2.451948 1.087306 0.000000 10 H 2.148699 3.083126 1.084049 1.826163 0.000000 11 H 3.545571 4.277898 2.532138 2.788647 2.381442 12 C 2.900239 3.589743 2.272951 2.753244 2.426683 13 C 3.219105 4.031267 3.025051 3.815643 2.975273 14 H 2.975218 3.344111 2.539151 2.736987 3.072847 15 H 3.512455 4.146186 3.682225 4.465834 3.838228 16 H 4.006491 4.929806 3.676812 4.497135 3.310107 11 12 13 14 15 11 H 0.000000 12 C 1.086259 0.000000 13 C 2.146163 1.385861 0.000000 14 H 1.832238 1.084185 2.145174 0.000000 15 H 3.077008 2.145086 1.084174 2.472208 0.000000 16 H 2.471854 2.145973 1.086261 3.077037 1.832257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445729 1.437693 0.489473 2 1 0 -0.126063 1.069354 1.457603 3 1 0 -0.392045 2.517924 0.377993 4 6 0 -1.322144 0.704530 -0.289796 5 1 0 -1.870117 1.214778 -1.080682 6 6 0 -1.323178 -0.702627 -0.289924 7 1 0 -1.871749 -1.211923 -1.081010 8 6 0 -0.448328 -1.437219 0.489711 9 1 0 -0.395571 -2.517476 0.377921 10 1 0 -0.128551 -1.069379 1.458008 11 1 0 2.074670 -1.237784 0.569906 12 6 0 1.576376 -0.693965 -0.227543 13 6 0 1.577510 0.691895 -0.227079 14 1 0 1.471333 -1.236804 -1.160146 15 1 0 1.474190 1.235401 -1.159473 16 1 0 2.076863 1.234068 0.570830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397106 3.4577190 2.2550374 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 223.9714541679 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=19757727. SCF Done: E(RB3LYP) = -234.543896121 A.U. after 1 cycles Convg = 0.3062D-08 -V/T = 2.0103 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=19463127. 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= 1.15D+02 7.24D+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= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 2.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 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 -- -10.18530 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80025 -0.73934 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48496 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40128 -0.39992 -0.36127 -0.35008 -0.33749 Alpha occ. eigenvalues -- -0.33500 -0.22102 -0.21898 Alpha virt. eigenvalues -- -0.00867 0.01963 0.09611 0.10981 0.12505 Alpha virt. eigenvalues -- 0.14391 0.14669 0.15217 0.17256 0.20358 Alpha virt. eigenvalues -- 0.20555 0.23968 0.24998 0.29349 0.32433 Alpha virt. eigenvalues -- 0.36491 0.43170 0.46595 0.50504 0.52395 Alpha virt. eigenvalues -- 0.55564 0.57713 0.58421 0.61579 0.62712 Alpha virt. eigenvalues -- 0.64308 0.65786 0.67229 0.67555 0.73016 Alpha virt. eigenvalues -- 0.74531 0.82098 0.85458 0.86439 0.86468 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89385 0.93857 0.95394 Alpha virt. eigenvalues -- 0.96131 0.98967 1.00756 1.05946 1.07022 Alpha virt. eigenvalues -- 1.11152 1.16091 1.23212 1.28849 1.38722 Alpha virt. eigenvalues -- 1.39819 1.49541 1.52980 1.60914 1.61221 Alpha virt. eigenvalues -- 1.73951 1.76574 1.83009 1.92104 1.93223 Alpha virt. eigenvalues -- 1.96065 1.97562 1.99286 2.03545 2.05347 Alpha virt. eigenvalues -- 2.09037 2.13050 2.19546 2.19763 2.25180 Alpha virt. eigenvalues -- 2.27778 2.27837 2.43196 2.52845 2.57674 Alpha virt. eigenvalues -- 2.60452 2.60935 2.67162 2.70078 2.87011 Alpha virt. eigenvalues -- 3.05018 4.12018 4.22891 4.27924 4.28737 Alpha virt. eigenvalues -- 4.43247 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097725 0.370670 0.362263 0.564569 -0.059636 -0.043048 2 H 0.370670 0.564513 -0.043171 -0.029601 0.005452 -0.013383 3 H 0.362263 -0.043171 0.573381 -0.026912 -0.007319 0.005469 4 C 0.564569 -0.029601 -0.026912 4.789118 0.369509 0.546391 5 H -0.059636 0.005452 -0.007319 0.369509 0.617479 -0.045292 6 C -0.043048 -0.013383 0.005469 0.546391 -0.045292 4.788994 7 H 0.006654 -0.000012 -0.000159 -0.045296 -0.008011 0.369507 8 C -0.030626 0.005835 0.000390 -0.043056 0.006655 0.564573 9 H 0.000389 -0.000092 -0.000007 0.005466 -0.000159 -0.026900 10 H 0.005826 0.005119 -0.000091 -0.013384 -0.000012 -0.029607 11 H 0.000867 0.000432 -0.000025 0.000522 0.000006 0.000307 12 C -0.014176 -0.006319 0.000938 -0.022210 -0.000100 -0.013603 13 C 0.090507 -0.013413 -0.004590 -0.013637 0.000601 -0.022181 14 H 0.000599 -0.000001 -0.000024 0.000449 -0.000006 -0.002514 15 H -0.007019 0.000916 -0.000782 -0.002521 0.000399 0.000447 16 H -0.008602 -0.002761 0.000385 0.000312 -0.000044 0.000522 7 8 9 10 11 12 1 C 0.006654 -0.030626 0.000389 0.005826 0.000867 -0.014176 2 H -0.000012 0.005835 -0.000092 0.005119 0.000432 -0.006319 3 H -0.000159 0.000390 -0.000007 -0.000091 -0.000025 0.000938 4 C -0.045296 -0.043056 0.005466 -0.013384 0.000522 -0.022210 5 H -0.008011 0.006655 -0.000159 -0.000012 0.000006 -0.000100 6 C 0.369507 0.564573 -0.026900 -0.029607 0.000307 -0.013603 7 H 0.617470 -0.059641 -0.007315 0.005452 -0.000044 0.000604 8 C -0.059641 5.097773 0.362274 0.370660 -0.008584 0.090458 9 H -0.007315 0.362274 0.573336 -0.043172 0.000384 -0.004588 10 H 0.005452 0.370660 -0.043172 0.564484 -0.002754 -0.013363 11 H -0.000044 -0.008584 0.000384 -0.002754 0.570581 0.376830 12 C 0.000604 0.090458 -0.004588 -0.013363 0.376830 5.022724 13 C -0.000099 -0.014152 0.000936 -0.006304 -0.038167 0.570508 14 H 0.000400 -0.007007 -0.000781 0.000915 -0.042372 0.382176 15 H -0.000006 0.000602 -0.000024 -0.000001 0.004826 -0.034302 16 H 0.000006 0.000864 -0.000025 0.000432 -0.008119 -0.038180 13 14 15 16 1 C 0.090507 0.000599 -0.007019 -0.008602 2 H -0.013413 -0.000001 0.000916 -0.002761 3 H -0.004590 -0.000024 -0.000782 0.000385 4 C -0.013637 0.000449 -0.002521 0.000312 5 H 0.000601 -0.000006 0.000399 -0.000044 6 C -0.022181 -0.002514 0.000447 0.000522 7 H -0.000099 0.000400 -0.000006 0.000006 8 C -0.014152 -0.007007 0.000602 0.000864 9 H 0.000936 -0.000781 -0.000024 -0.000025 10 H -0.006304 0.000915 -0.000001 0.000432 11 H -0.038167 -0.042372 0.004826 -0.008119 12 C 0.570508 0.382176 -0.034302 -0.038180 13 C 5.022731 -0.034299 0.382190 0.376826 14 H -0.034299 0.553330 -0.007935 0.004828 15 H 0.382190 -0.007935 0.553301 -0.042363 16 H 0.376826 0.004828 -0.042363 0.570622 Mulliken atomic charges: 1 1 C -0.336961 2 H 0.155815 3 H 0.140254 4 C -0.079721 5 H 0.120478 6 C -0.079681 7 H 0.120490 8 C -0.337019 9 H 0.140276 10 H 0.155801 11 H 0.145310 12 C -0.297398 13 C -0.297455 14 H 0.152242 15 H 0.152270 16 H 0.145297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040891 4 C 0.040757 6 C 0.040809 8 C -0.040941 12 C 0.000155 13 C 0.000112 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.067067 2 H -0.004487 3 H 0.002040 4 C -0.060632 5 H 0.005025 6 C -0.060426 7 H 0.005014 8 C 0.066906 9 H 0.002053 10 H -0.004446 11 H 0.004474 12 C -0.008517 13 C -0.008391 14 H -0.005045 15 H -0.005024 16 H 0.004389 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064621 2 H 0.000000 3 H 0.000000 4 C -0.055608 5 H 0.000000 6 C -0.055412 7 H 0.000000 8 C 0.064513 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.009087 13 C -0.009027 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3926 Y= -0.0006 Z= 0.0069 Tot= 0.3927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6263 ZZ= -36.6993 XY= 0.0037 XZ= 2.5902 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0287 ZZ= 0.9558 XY= 0.0037 XZ= 2.5902 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6536 YYY= -0.0049 ZZZ= 0.1819 XYY= 1.1200 XXY= 0.0046 XXZ= -1.8725 XZZ= 1.1812 YZZ= -0.0016 YYZ= -1.1693 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2210 YYYY= -313.6655 ZZZZ= -102.5800 XXXY= 0.0221 XXXZ= 16.8350 YYYX= 0.0072 YYYZ= -0.0107 ZZZX= 2.7250 ZZZY= -0.0022 XXYY= -122.3110 XXZZ= -82.8318 YYZZ= -71.9728 XXYZ= -0.0083 YYXZ= 4.1486 ZZXY= 0.0043 N-N= 2.239714541679D+02 E-N=-9.900675450899D+02 KE= 2.321596632939D+02 Exact polarizability: 76.070 0.007 80.761 6.790 -0.006 50.529 Approx polarizability: 130.559 0.011 137.881 12.379 -0.014 74.226 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 --- -524.7732 -6.8240 -0.0010 -0.0010 -0.0008 10.3434 Low frequencies --- 19.7483 135.7022 203.8856 ****** 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 -- -524.7729 135.6456 203.8717 Red. masses -- 8.2356 2.1647 3.9582 Frc consts -- 1.3362 0.0235 0.0969 IR Inten -- 5.8137 0.7195 0.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 2 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 3 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 4 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 5 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 6 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 0.10 0.05 -0.06 7 1 -0.09 -0.01 0.10 -0.03 0.09 -0.08 0.20 0.04 -0.13 8 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 0.22 0.12 -0.11 9 1 0.24 0.10 -0.06 -0.10 -0.05 -0.13 0.31 0.13 -0.15 10 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 11 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 12 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 13 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 14 1 0.13 0.04 -0.02 0.20 -0.20 0.29 0.08 -0.29 0.18 15 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 16 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.20 4 5 6 A A A Frequencies -- 284.3906 376.7550 404.6345 Red. masses -- 2.7206 2.5731 2.8917 Frc consts -- 0.1296 0.2152 0.2790 IR Inten -- 0.3296 0.1082 2.3272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 2 1 -0.14 -0.14 0.15 0.01 0.47 0.06 -0.29 0.09 0.13 3 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 4 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 5 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.15 0.02 -0.16 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 8 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 9 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 10 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 11 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 13 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 14 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 15 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 16 1 0.01 0.00 -0.14 -0.04 -0.01 -0.02 -0.31 -0.04 0.07 7 8 9 A A A Frequencies -- 490.2887 591.2201 623.9788 Red. masses -- 2.5083 2.0018 1.0934 Frc consts -- 0.3553 0.4123 0.2508 IR Inten -- 0.6189 0.0128 1.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 2 1 0.31 0.09 -0.14 0.08 0.48 0.21 0.02 -0.02 0.00 3 1 -0.06 0.03 -0.09 -0.13 0.04 -0.33 -0.02 0.01 0.06 4 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 5 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 7 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 8 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 9 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 10 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 0.02 0.03 0.00 11 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.45 0.06 0.24 12 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 14 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 16 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 696.6797 782.3759 814.9530 Red. masses -- 1.2074 1.5041 1.1177 Frc consts -- 0.3453 0.5425 0.4374 IR Inten -- 24.1632 0.5094 0.1656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.03 2 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 0.31 -0.15 -0.19 3 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 0.27 -0.04 -0.06 4 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 5 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 7 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.00 8 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 9 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 10 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 11 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 12 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 13 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 14 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 15 1 0.02 0.00 -0.01 -0.02 0.02 0.03 -0.33 -0.05 0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 13 14 15 A A A Frequencies -- 855.1958 910.1180 951.6238 Red. masses -- 1.0297 1.1532 1.3749 Frc consts -- 0.4437 0.5628 0.7336 IR Inten -- 0.2503 13.7296 17.1167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 2 1 -0.07 0.03 0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 3 1 -0.08 0.01 0.03 -0.27 0.04 0.16 0.08 0.13 0.42 4 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 5 1 0.00 -0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 6 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 7 1 0.00 0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 8 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 9 1 -0.08 -0.01 0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 10 1 -0.07 -0.03 0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 11 1 -0.12 -0.43 -0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 12 6 0.01 -0.01 0.02 0.07 0.01 -0.02 -0.02 -0.01 0.01 13 6 0.01 0.01 0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 14 1 0.08 0.43 -0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 15 1 0.08 -0.43 -0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 1 -0.12 0.43 -0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.2846 984.4503 992.5992 Red. masses -- 1.2878 1.3178 1.1327 Frc consts -- 0.7158 0.7525 0.6575 IR Inten -- 0.1549 2.8404 1.9474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 0.06 -0.01 -0.04 -0.03 0.01 0.02 2 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 0.19 -0.05 -0.08 3 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.14 -0.01 -0.05 4 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 5 1 -0.30 0.07 0.16 0.25 -0.04 -0.18 0.12 0.00 -0.07 6 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 7 1 -0.30 -0.07 0.16 -0.25 -0.04 0.18 -0.12 0.00 0.07 8 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 0.04 0.01 -0.02 9 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.14 -0.01 0.05 10 1 -0.20 0.07 0.07 0.22 0.02 -0.07 -0.19 -0.05 0.08 11 1 0.05 0.01 -0.03 0.39 0.07 -0.17 0.29 -0.06 -0.16 12 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.00 0.04 13 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.00 -0.04 14 1 0.10 0.04 -0.05 0.06 0.07 -0.03 -0.53 0.00 0.12 15 1 0.10 -0.04 -0.05 -0.06 0.07 0.03 0.53 0.00 -0.11 16 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 -0.30 -0.05 0.16 19 20 21 A A A Frequencies -- 1010.8348 1016.7155 1110.2916 Red. masses -- 1.1866 1.1253 1.6500 Frc consts -- 0.7143 0.6854 1.1984 IR Inten -- 27.8887 5.3861 1.4902 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 2 1 -0.44 -0.02 0.13 0.34 -0.11 -0.18 0.18 0.25 0.10 3 1 -0.09 0.06 0.19 -0.01 0.03 0.08 -0.15 0.05 0.02 4 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 5 1 -0.07 -0.07 0.00 0.39 -0.08 -0.31 0.16 0.55 0.04 6 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 1 -0.09 0.07 0.01 -0.39 -0.08 0.31 0.16 -0.55 0.04 8 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 9 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 10 1 -0.45 0.01 0.14 -0.33 -0.11 0.18 0.18 -0.25 0.10 11 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 -0.08 -0.04 0.03 12 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 13 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 14 1 -0.30 -0.13 0.09 0.14 -0.02 -0.03 -0.05 -0.04 0.02 15 1 -0.30 0.13 0.10 -0.13 -0.02 0.03 -0.05 0.04 0.02 16 1 -0.27 0.09 0.11 0.22 -0.03 -0.10 -0.08 0.04 0.03 22 23 24 A A A Frequencies -- 1114.6275 1255.4330 1260.7188 Red. masses -- 1.5297 1.4109 1.7917 Frc consts -- 1.1197 1.3102 1.6778 IR Inten -- 0.4989 0.0414 0.1193 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 2 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 3 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 4 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 5 1 -0.13 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 6 6 -0.02 -0.08 -0.04 0.01 0.00 0.02 0.04 -0.04 0.04 7 1 0.12 -0.32 0.01 0.06 -0.09 0.05 0.09 -0.26 0.15 8 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 9 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 10 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 11 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 12 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.01 13 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 14 1 0.01 0.00 0.00 0.09 0.44 -0.15 0.00 0.37 -0.10 15 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.36 -0.10 16 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.3693 1326.9861 1454.9740 Red. masses -- 1.4707 1.5028 1.2175 Frc consts -- 1.4228 1.5591 1.5186 IR Inten -- 0.2797 1.5209 0.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 1 0.25 0.27 0.14 0.19 0.23 0.12 0.10 0.36 0.10 3 1 -0.05 0.01 0.04 -0.03 0.02 0.08 0.20 0.05 0.40 4 6 -0.05 0.02 -0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 5 1 -0.23 -0.42 -0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 6 6 0.05 0.02 0.08 -0.05 0.01 -0.06 0.05 -0.06 0.06 7 1 0.23 -0.42 0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 8 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 9 1 0.05 0.01 -0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 10 1 -0.25 0.27 -0.14 0.19 -0.23 0.12 -0.10 0.36 -0.10 11 1 0.08 0.12 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 12 6 -0.01 0.00 -0.02 0.01 0.09 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.02 0.01 -0.09 0.00 0.00 0.00 0.00 14 1 -0.02 -0.09 0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 15 1 0.02 -0.09 -0.03 -0.08 -0.21 -0.05 -0.01 -0.01 0.00 16 1 -0.08 0.12 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4363 1514.3426 1567.9697 Red. masses -- 1.1082 1.6312 1.4356 Frc consts -- 1.4544 2.2039 2.0795 IR Inten -- 1.1771 6.8556 2.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 2 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 3 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.26 4 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 5 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 7 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 8 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 9 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.26 10 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.08 11 1 0.02 -0.38 -0.31 0.02 -0.11 -0.10 0.03 -0.27 -0.27 12 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 13 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 14 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 15 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 16 1 -0.02 -0.38 0.31 0.02 0.11 -0.10 0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.5335 1617.2456 3152.7676 Red. masses -- 2.4814 2.3654 1.0816 Frc consts -- 3.8062 3.6451 6.3342 IR Inten -- 1.3485 0.6220 4.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 2 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 0.02 -0.03 0.06 3 1 -0.07 0.07 -0.22 0.16 -0.08 0.33 0.01 0.19 -0.02 4 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 5 1 0.10 0.15 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 6 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 1 0.10 -0.14 0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 8 6 0.06 -0.08 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.07 -0.06 -0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 10 1 -0.06 0.36 -0.07 -0.06 0.39 -0.03 -0.02 -0.03 -0.06 11 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 12 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 15 1 0.12 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 16 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3162.4149 3163.1369 3170.4323 Red. masses -- 1.0535 1.0646 1.0616 Frc consts -- 6.2074 6.2758 6.2870 IR Inten -- 2.8370 23.3149 27.0269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 2 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 3 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.03 0.50 -0.06 4 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 5 1 -0.05 0.05 -0.08 0.19 -0.18 0.28 -0.08 0.07 -0.12 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 1 0.05 0.05 0.07 0.19 0.18 0.28 0.09 0.08 0.12 8 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 9 1 -0.01 0.16 0.02 0.02 -0.48 -0.06 -0.02 0.50 0.06 10 1 -0.05 -0.06 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 11 1 0.24 -0.26 0.41 -0.03 0.04 -0.05 -0.08 0.09 -0.14 12 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 14 1 -0.05 -0.19 -0.33 0.01 0.02 0.04 0.02 0.07 0.13 15 1 0.05 -0.19 0.33 0.01 -0.03 0.05 -0.02 0.07 -0.13 16 1 -0.24 -0.26 -0.41 -0.04 -0.04 -0.06 0.08 0.09 0.14 37 38 39 A A A Frequencies -- 3174.6429 3177.4673 3239.2635 Red. masses -- 1.0669 1.0827 1.1144 Frc consts -- 6.3351 6.4404 6.8895 IR Inten -- 10.9193 7.1971 1.1394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 2 1 0.02 -0.02 0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 3 1 0.00 0.00 0.00 -0.02 -0.28 0.03 -0.01 -0.16 0.02 4 6 0.01 -0.01 0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 5 1 -0.10 0.10 -0.15 0.27 -0.26 0.39 0.01 -0.01 0.02 6 6 0.01 0.01 0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.10 -0.10 -0.15 0.27 0.26 0.39 -0.01 -0.01 -0.02 8 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 9 1 0.00 0.00 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 10 1 0.02 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.18 11 1 -0.24 0.26 -0.40 -0.07 0.07 -0.11 0.17 -0.19 0.27 12 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 13 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 14 1 0.05 0.20 0.36 0.01 0.06 0.10 0.06 0.27 0.46 15 1 0.05 -0.20 0.35 0.01 -0.06 0.10 -0.06 0.27 -0.46 16 1 -0.24 -0.26 -0.40 -0.07 -0.07 -0.11 -0.17 -0.19 -0.27 40 41 42 A A A Frequencies -- 3244.7111 3247.2034 3263.6325 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9128 6.9211 7.0085 IR Inten -- 8.2099 15.8811 22.2036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 2 1 0.17 -0.18 0.48 0.17 -0.19 0.47 -0.02 0.02 -0.06 3 1 -0.03 -0.42 0.04 -0.02 -0.39 0.04 0.00 0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 8 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 9 1 -0.03 0.43 0.04 0.02 -0.38 -0.03 0.00 -0.04 0.00 10 1 0.17 0.19 0.49 -0.16 -0.18 -0.46 -0.02 -0.02 -0.06 11 1 -0.01 0.02 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 13 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 14 1 -0.01 -0.04 -0.06 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 15 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 16 1 -0.02 -0.02 -0.03 0.07 0.08 0.12 -0.19 -0.22 -0.31 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 415.86672 521.94559 800.31544 X 0.99977 0.00015 0.02154 Y -0.00015 1.00000 -0.00002 Z -0.02154 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20827 0.16594 0.10822 Rotational constants (GHZ): 4.33971 3.45772 2.25504 1 imaginary frequencies ignored. Zero-point vibrational energy 369067.2 (Joules/Mol) 88.20917 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.16 293.33 409.17 542.07 582.18 (Kelvin) 705.42 850.63 897.77 1002.37 1125.66 1172.53 1230.43 1309.46 1369.17 1397.46 1416.40 1428.13 1454.36 1462.83 1597.46 1603.70 1806.29 1813.89 1843.60 1909.23 2093.38 2147.28 2178.80 2255.96 2321.51 2326.85 4536.12 4550.00 4551.04 4561.54 4567.60 4571.66 4660.57 4668.41 4672.00 4695.63 Zero-point correction= 0.140570 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111002 Sum of electronic and zero-point Energies= -234.403326 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.807 77.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.459 18.845 11.944 Vibration 1 0.613 1.918 2.864 Vibration 2 0.640 1.834 2.098 Vibration 3 0.683 1.703 1.507 Vibration 4 0.747 1.520 1.052 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.272 0.683 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.876323D-51 -51.057336 -117.563861 Total V=0 0.398438D+14 13.600361 31.315989 Vib (Bot) 0.200956D-63 -63.696900 -146.667533 Vib (Bot) 1 0.150076D+01 0.176310 0.405969 Vib (Bot) 2 0.976583D+00 -0.010291 -0.023695 Vib (Bot) 3 0.674473D+00 -0.171036 -0.393824 Vib (Bot) 4 0.480988D+00 -0.317866 -0.731912 Vib (Bot) 5 0.438988D+00 -0.357547 -0.823283 Vib (Bot) 6 0.338095D+00 -0.470961 -1.084428 Vib (Bot) 7 0.254840D+00 -0.593732 -1.367119 Vib (V=0) 0.913686D+01 0.960797 2.212317 Vib (V=0) 1 0.208186D+01 0.318451 0.733260 Vib (V=0) 2 0.159714D+01 0.203343 0.468214 Vib (V=0) 3 0.133959D+01 0.126972 0.292365 Vib (V=0) 4 0.119379D+01 0.076929 0.177136 Vib (V=0) 5 0.116536D+01 0.066462 0.153034 Vib (V=0) 6 0.110358D+01 0.042804 0.098559 Vib (V=0) 7 0.106120D+01 0.025797 0.059399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149199D+06 5.173767 11.913038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034922 0.000066676 -0.000001903 2 1 -0.000014782 -0.000056802 -0.000004897 3 1 0.000020845 0.000012909 0.000019490 4 6 0.000056216 0.000044001 0.000006349 5 1 -0.000016764 -0.000038974 -0.000019339 6 6 -0.000050605 0.000069926 0.000060564 7 1 0.000003307 -0.000040652 -0.000026948 8 6 0.000019369 0.000018281 -0.000047301 9 1 0.000002217 0.000044531 0.000023122 10 1 0.000018610 -0.000084209 -0.000022336 11 1 0.000007053 -0.000019037 0.000008172 12 6 -0.000059772 0.000055571 0.000019805 13 6 0.000016212 0.000021555 -0.000005367 14 1 0.000021347 -0.000048062 -0.000005450 15 1 -0.000005106 -0.000031951 -0.000003364 16 1 0.000016777 -0.000013763 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084209 RMS 0.000034447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042474 RMS 0.000011210 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 --- -0.01660 0.00094 0.00269 0.00656 0.00902 Eigenvalues --- 0.00924 0.01024 0.01117 0.01168 0.01353 Eigenvalues --- 0.01508 0.01530 0.01675 0.01917 0.02056 Eigenvalues --- 0.02968 0.04476 0.05699 0.05984 0.07318 Eigenvalues --- 0.08150 0.08321 0.08788 0.08922 0.09382 Eigenvalues --- 0.12384 0.12408 0.15794 0.27676 0.27819 Eigenvalues --- 0.29159 0.29333 0.30516 0.31391 0.31580 Eigenvalues --- 0.32463 0.35057 0.35443 0.35849 0.45108 Eigenvalues --- 0.46072 0.50106 Eigenvectors required to have negative eigenvalues: R4 R16 R8 R18 D45 1 -0.37250 -0.37236 -0.25989 -0.25966 -0.18613 D51 R17 R5 R6 R15 1 0.18594 -0.18185 -0.18184 -0.18096 -0.18068 Angle between quadratic step and forces= 38.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051743 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04853 0.00001 0.00000 -0.00001 -0.00001 2.04852 R2 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R3 2.61363 -0.00001 0.00000 -0.00005 -0.00005 2.61358 R4 4.29395 0.00001 0.00000 0.00017 0.00017 4.29411 R5 4.79783 0.00002 0.00000 0.00185 0.00185 4.79968 R6 4.78498 0.00001 0.00000 -0.00021 -0.00021 4.78478 R7 4.58343 -0.00002 0.00000 -0.00109 -0.00109 4.58234 R8 5.20263 0.00001 0.00000 0.00047 0.00047 5.20310 R9 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R10 2.65914 0.00002 0.00000 0.00006 0.00006 2.65920 R11 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R12 2.61358 -0.00001 0.00000 0.00001 0.00001 2.61359 R13 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R14 2.04856 0.00001 0.00000 -0.00004 -0.00004 2.04852 R15 4.78505 0.00002 0.00000 -0.00045 -0.00045 4.78460 R16 4.29525 0.00000 0.00000 -0.00126 -0.00126 4.29399 R17 4.79830 0.00002 0.00000 0.00134 0.00134 4.79964 R18 5.20288 0.00001 0.00000 0.00011 0.00011 5.20299 R19 4.58577 -0.00004 0.00000 -0.00347 -0.00347 4.58230 R20 2.05273 0.00000 0.00000 0.00005 0.00005 2.05278 R21 2.61890 0.00002 0.00000 0.00021 0.00021 2.61911 R22 2.04881 -0.00001 0.00000 0.00001 0.00001 2.04882 R23 2.04879 0.00000 0.00000 0.00003 0.00003 2.04882 R24 2.05274 0.00001 0.00000 0.00004 0.00004 2.05278 A1 1.99828 -0.00001 0.00000 -0.00012 -0.00012 1.99816 A2 2.10590 0.00001 0.00000 0.00003 0.00003 2.10593 A3 1.90706 -0.00002 0.00000 -0.00077 -0.00077 1.90629 A4 1.21344 -0.00001 0.00000 -0.00040 -0.00040 1.21304 A5 2.09459 0.00000 0.00000 0.00026 0.00026 2.09485 A6 1.54603 0.00000 0.00000 0.00054 0.00054 1.54657 A7 1.60480 -0.00001 0.00000 -0.00018 -0.00018 1.60463 A8 1.78499 0.00001 0.00000 0.00001 0.00001 1.78500 A9 1.64187 0.00001 0.00000 -0.00008 -0.00008 1.64179 A10 2.22278 0.00001 0.00000 0.00008 0.00008 2.22286 A11 0.73936 0.00000 0.00000 -0.00016 -0.00016 0.73921 A12 2.07103 0.00001 0.00000 0.00012 0.00012 2.07115 A13 2.13012 -0.00001 0.00000 -0.00025 -0.00025 2.12987 A14 2.05790 0.00000 0.00000 0.00002 0.00002 2.05793 A15 2.05790 0.00000 0.00000 0.00003 0.00003 2.05793 A16 2.13013 -0.00001 0.00000 -0.00027 -0.00027 2.12986 A17 2.07110 0.00000 0.00000 0.00005 0.00005 2.07115 A18 2.09489 -0.00001 0.00000 -0.00005 -0.00005 2.09485 A19 2.10584 0.00001 0.00000 0.00007 0.00007 2.10592 A20 2.22218 0.00002 0.00000 0.00071 0.00071 2.22289 A21 1.78432 0.00002 0.00000 0.00069 0.00069 1.78501 A22 1.64088 0.00002 0.00000 0.00086 0.00086 1.64174 A23 1.99835 0.00000 0.00000 -0.00019 -0.00019 1.99816 A24 1.60396 0.00001 0.00000 0.00061 0.00061 1.60457 A25 1.54572 0.00001 0.00000 0.00088 0.00088 1.54661 A26 1.21436 -0.00002 0.00000 -0.00125 -0.00125 1.21311 A27 1.90772 -0.00003 0.00000 -0.00138 -0.00138 1.90634 A28 0.73931 0.00000 0.00000 -0.00009 -0.00009 0.73922 A29 1.90458 -0.00001 0.00000 -0.00012 -0.00012 1.90446 A30 0.70992 0.00000 0.00000 0.00008 0.00008 0.71000 A31 1.40558 0.00001 0.00000 0.00030 0.00030 1.40588 A32 2.29538 -0.00001 0.00000 -0.00020 -0.00020 2.29518 A33 1.35734 0.00002 0.00000 0.00139 0.00139 1.35873 A34 1.30251 0.00000 0.00000 0.00007 0.00007 1.30259 A35 1.72647 -0.00001 0.00000 -0.00021 -0.00021 1.72626 A36 2.03975 0.00002 0.00000 0.00161 0.00161 2.04136 A37 2.09441 0.00000 0.00000 -0.00025 -0.00025 2.09416 A38 2.01005 0.00000 0.00000 -0.00010 -0.00010 2.00995 A39 2.09561 0.00000 0.00000 -0.00031 -0.00031 2.09530 A40 1.90455 0.00000 0.00000 -0.00012 -0.00012 1.90444 A41 0.71002 0.00000 0.00000 -0.00004 -0.00004 0.70999 A42 1.72671 -0.00001 0.00000 -0.00041 -0.00041 1.72630 A43 2.04025 0.00001 0.00000 0.00105 0.00105 2.04130 A44 1.30259 0.00000 0.00000 -0.00002 -0.00002 1.30257 A45 2.29528 0.00000 0.00000 -0.00013 -0.00013 2.29515 A46 1.35752 0.00001 0.00000 0.00114 0.00114 1.35866 A47 1.40644 -0.00001 0.00000 -0.00048 -0.00048 1.40596 A48 2.09548 0.00000 0.00000 -0.00017 -0.00017 2.09531 A49 2.09410 0.00001 0.00000 0.00006 0.00006 2.09416 A50 2.01010 0.00000 0.00000 -0.00014 -0.00014 2.00996 D1 2.80128 0.00002 0.00000 0.00158 0.00158 2.80285 D2 -0.57957 0.00002 0.00000 0.00104 0.00104 -0.57853 D3 0.11303 0.00002 0.00000 0.00119 0.00119 0.11423 D4 3.01538 0.00001 0.00000 0.00065 0.00065 3.01603 D5 -1.89216 0.00001 0.00000 0.00082 0.00082 -1.89134 D6 1.01018 0.00000 0.00000 0.00029 0.00029 1.01047 D7 -1.47021 0.00001 0.00000 0.00059 0.00059 -1.46962 D8 1.43213 0.00000 0.00000 0.00006 0.00006 1.43219 D9 -1.97021 0.00002 0.00000 0.00109 0.00109 -1.96913 D10 0.93213 0.00001 0.00000 0.00055 0.00055 0.93268 D11 -0.86273 -0.00001 0.00000 -0.00056 -0.00056 -0.86328 D12 -2.90387 0.00000 0.00000 0.00032 0.00032 -2.90355 D13 0.00059 -0.00001 0.00000 -0.00062 -0.00062 -0.00003 D14 0.00019 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D15 2.90465 -0.00001 0.00000 -0.00114 -0.00114 2.90351 D16 -3.01482 -0.00002 0.00000 -0.00123 -0.00123 -3.01605 D17 0.57933 -0.00001 0.00000 -0.00077 -0.00077 0.57855 D18 -0.93326 0.00000 0.00000 0.00050 0.00050 -0.93276 D19 -1.01072 0.00000 0.00000 0.00024 0.00024 -1.01048 D20 -1.43247 0.00000 0.00000 0.00029 0.00029 -1.43219 D21 -0.11208 -0.00003 0.00000 -0.00218 -0.00218 -0.11426 D22 -2.80112 -0.00002 0.00000 -0.00172 -0.00172 -2.80284 D23 1.96948 -0.00001 0.00000 -0.00045 -0.00045 1.96903 D24 1.89202 -0.00001 0.00000 -0.00071 -0.00071 1.89131 D25 1.47026 -0.00001 0.00000 -0.00066 -0.00066 1.46960 D26 0.86367 0.00001 0.00000 -0.00024 -0.00024 0.86343 D27 -0.00049 0.00000 0.00000 0.00041 0.00041 -0.00008 D28 0.43903 0.00000 0.00000 0.00035 0.00035 0.43938 D29 -0.04310 0.00001 0.00000 0.00090 0.00090 -0.04220 D30 -1.80065 0.00000 0.00000 -0.00058 -0.00058 -1.80123 D31 1.78903 0.00000 0.00000 0.00010 0.00010 1.78913 D32 0.04178 -0.00001 0.00000 0.00019 0.00019 0.04197 D33 0.48130 0.00000 0.00000 0.00013 0.00013 0.48143 D34 -0.00083 0.00000 0.00000 0.00068 0.00068 -0.00015 D35 -1.75838 -0.00001 0.00000 -0.00080 -0.00080 -1.75918 D36 1.83130 0.00000 0.00000 -0.00011 -0.00011 1.83118 D37 -0.43964 -0.00001 0.00000 0.00011 0.00011 -0.43952 D38 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D39 -0.48225 0.00000 0.00000 0.00060 0.00060 -0.48164 D40 -2.23980 -0.00001 0.00000 -0.00088 -0.00088 -2.24067 D41 1.34988 0.00000 0.00000 -0.00019 -0.00019 1.34969 D42 -1.78942 0.00000 0.00000 0.00015 0.00015 -1.78927 D43 -1.34990 0.00000 0.00000 0.00010 0.00010 -1.34980 D44 -1.83203 0.00001 0.00000 0.00064 0.00064 -1.83139 D45 2.69361 0.00000 0.00000 -0.00084 -0.00084 2.69277 D46 0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00005 D47 1.79926 0.00000 0.00000 0.00187 0.00187 1.80112 D48 2.23878 0.00001 0.00000 0.00181 0.00181 2.24059 D49 1.75665 0.00001 0.00000 0.00236 0.00236 1.75900 D50 -0.00090 0.00000 0.00000 0.00088 0.00088 -0.00002 D51 -2.69441 0.00001 0.00000 0.00156 0.00156 -2.69285 Item Value Threshold Converged? 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THOREAU Job cpu time: 0 days 0 hours 4 minutes 57.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:47:58 2011.