Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38441/Gau-5461.inp -scrdir=/home/scan-user-1/run/38441/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 5462. 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.5156021.cx1/rwf ------------------------------------------------------- # opt=(modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-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 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 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 1.10073 B2 1.09888 B3 1.38177 B4 1.10182 B5 1.3974 B6 1.10184 B7 1.38201 B8 1.09887 B9 1.10073 B10 2.39038 B11 2.11872 B12 1.38289 B13 1.0996 B14 1.09959 B15 1.10019 A1 114.75678 A2 119.99938 A3 119.63737 A4 121.18765 A5 118.39675 A6 121.19026 A7 119.98941 A8 121.24064 A9 126.58937 A10 99.36176 A11 109.94388 A12 90.8741 A13 120.01404 A14 119.99008 D1 157.79402 D2 -0.6584 D3 169.07116 D4 -169.90319 D5 -0.02804 D6 -169.05107 D7 34.68322 D8 -56.33604 D9 -59.75132 D10 51.83825 D11 -70.67596 D12 -103.17595 D13 102.26801 The following ModRedundant input section has been read: B 8 12 F B 1 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0989 estimate D2E/DX2 ! ! R3 R(1,4) 1.3818 estimate D2E/DX2 ! ! R4 R(1,13) 2.1198 Frozen ! ! R5 R(1,15) 2.4023 estimate D2E/DX2 ! ! R6 R(1,16) 2.391 estimate D2E/DX2 ! ! R7 R(2,13) 2.3687 estimate D2E/DX2 ! ! R8 R(3,13) 2.5769 estimate D2E/DX2 ! ! R9 R(4,5) 1.1018 estimate D2E/DX2 ! ! R10 R(4,6) 1.3974 estimate D2E/DX2 ! ! R11 R(4,13) 2.7117 estimate D2E/DX2 ! ! R12 R(6,7) 1.1018 estimate D2E/DX2 ! ! R13 R(6,8) 1.382 estimate D2E/DX2 ! ! R14 R(6,12) 2.7114 estimate D2E/DX2 ! ! R15 R(8,9) 1.0989 estimate D2E/DX2 ! ! R16 R(8,10) 1.1007 estimate D2E/DX2 ! ! R17 R(8,11) 2.3904 estimate D2E/DX2 ! ! R18 R(8,12) 2.1187 Frozen ! ! R19 R(8,14) 2.4019 estimate D2E/DX2 ! ! R20 R(9,12) 2.5755 estimate D2E/DX2 ! ! R21 R(10,12) 2.3688 estimate D2E/DX2 ! ! R22 R(11,12) 1.1002 estimate D2E/DX2 ! ! R23 R(12,13) 1.3829 estimate D2E/DX2 ! ! R24 R(12,14) 1.0996 estimate D2E/DX2 ! ! R25 R(13,15) 1.0996 estimate D2E/DX2 ! ! R26 R(13,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7568 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.247 estimate D2E/DX2 ! ! A3 A(2,1,15) 115.42 estimate D2E/DX2 ! ! A4 A(2,1,16) 72.6629 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.9994 estimate D2E/DX2 ! ! A6 A(3,1,15) 84.7164 estimate D2E/DX2 ! ! A7 A(3,1,16) 88.3529 estimate D2E/DX2 ! ! A8 A(4,1,15) 89.714 estimate D2E/DX2 ! ! A9 A(4,1,16) 126.5559 estimate D2E/DX2 ! ! A10 A(15,1,16) 45.6193 estimate D2E/DX2 ! ! A11 A(1,4,5) 119.6374 estimate D2E/DX2 ! ! A12 A(1,4,6) 121.1877 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.3961 estimate D2E/DX2 ! ! A14 A(5,4,13) 122.9426 estimate D2E/DX2 ! ! A15 A(6,4,13) 89.8342 estimate D2E/DX2 ! ! A16 A(4,6,7) 118.3967 estimate D2E/DX2 ! ! A17 A(4,6,8) 121.1903 estimate D2E/DX2 ! ! A18 A(4,6,12) 89.8591 estimate D2E/DX2 ! ! A19 A(7,6,8) 119.6375 estimate D2E/DX2 ! ! A20 A(7,6,12) 122.9644 estimate D2E/DX2 ! ! A21 A(6,8,9) 119.9894 estimate D2E/DX2 ! ! A22 A(6,8,10) 121.2406 estimate D2E/DX2 ! ! A23 A(6,8,11) 126.5894 estimate D2E/DX2 ! ! A24 A(6,8,14) 89.7231 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.7501 estimate D2E/DX2 ! ! A26 A(9,8,11) 88.3151 estimate D2E/DX2 ! ! A27 A(9,8,14) 84.6916 estimate D2E/DX2 ! ! A28 A(10,8,11) 72.7265 estimate D2E/DX2 ! ! A29 A(10,8,14) 115.4896 estimate D2E/DX2 ! ! A30 A(11,8,14) 45.6279 estimate D2E/DX2 ! ! A31 A(6,12,9) 47.979 estimate D2E/DX2 ! ! A32 A(6,12,10) 49.9626 estimate D2E/DX2 ! ! A33 A(6,12,11) 120.1919 estimate D2E/DX2 ! ! A34 A(6,12,13) 90.1554 estimate D2E/DX2 ! ! A35 A(6,12,14) 81.1866 estimate D2E/DX2 ! ! A36 A(8,12,13) 109.9439 estimate D2E/DX2 ! ! A37 A(9,12,10) 43.7608 estimate D2E/DX2 ! ! A38 A(9,12,11) 79.0497 estimate D2E/DX2 ! ! A39 A(9,12,13) 134.5414 estimate D2E/DX2 ! ! A40 A(9,12,14) 76.1706 estimate D2E/DX2 ! ! A41 A(10,12,11) 73.7478 estimate D2E/DX2 ! ! A42 A(10,12,13) 98.6443 estimate D2E/DX2 ! ! A43 A(10,12,14) 117.8778 estimate D2E/DX2 ! ! A44 A(11,12,13) 119.9867 estimate D2E/DX2 ! ! A45 A(11,12,14) 115.2831 estimate D2E/DX2 ! ! A46 A(13,12,14) 120.0007 estimate D2E/DX2 ! ! A47 A(1,13,12) 109.9442 estimate D2E/DX2 ! ! A48 A(2,13,3) 43.7464 estimate D2E/DX2 ! ! A49 A(2,13,4) 49.9545 estimate D2E/DX2 ! ! A50 A(2,13,12) 98.6523 estimate D2E/DX2 ! ! A51 A(2,13,15) 117.8406 estimate D2E/DX2 ! ! A52 A(2,13,16) 73.7202 estimate D2E/DX2 ! ! A53 A(3,13,4) 47.9604 estimate D2E/DX2 ! ! A54 A(3,13,12) 134.5238 estimate D2E/DX2 ! ! A55 A(3,13,15) 76.1421 estimate D2E/DX2 ! ! A56 A(3,13,16) 79.0464 estimate D2E/DX2 ! ! A57 A(4,13,12) 90.1513 estimate D2E/DX2 ! ! A58 A(4,13,15) 81.1694 estimate D2E/DX2 ! ! A59 A(4,13,16) 120.1626 estimate D2E/DX2 ! ! A60 A(12,13,15) 120.014 estimate D2E/DX2 ! ! A61 A(12,13,16) 119.9901 estimate D2E/DX2 ! ! A62 A(15,13,16) 115.2897 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 155.6737 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -34.5968 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.6584 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 169.0712 estimate D2E/DX2 ! ! D5 D(15,1,4,5) -84.3884 estimate D2E/DX2 ! ! D6 D(15,1,4,6) 85.3412 estimate D2E/DX2 ! ! D7 D(16,1,4,5) -113.4115 estimate D2E/DX2 ! ! D8 D(16,1,4,6) 56.318 estimate D2E/DX2 ! ! D9 D(1,4,6,7) -169.9032 estimate D2E/DX2 ! ! D10 D(1,4,6,8) -0.028 estimate D2E/DX2 ! ! D11 D(1,4,6,12) -41.79 estimate D2E/DX2 ! ! D12 D(5,4,6,7) -0.0496 estimate D2E/DX2 ! ! D13 D(5,4,6,8) 169.8255 estimate D2E/DX2 ! ! D14 D(5,4,6,12) 128.0635 estimate D2E/DX2 ! ! D15 D(13,4,6,7) -128.119 estimate D2E/DX2 ! ! D16 D(13,4,6,8) 41.7561 estimate D2E/DX2 ! ! D17 D(13,4,6,12) -0.0059 estimate D2E/DX2 ! ! D18 D(5,4,13,2) 134.4193 estimate D2E/DX2 ! ! D19 D(5,4,13,3) 75.271 estimate D2E/DX2 ! ! D20 D(5,4,13,12) -124.3772 estimate D2E/DX2 ! ! D21 D(5,4,13,15) -3.9925 estimate D2E/DX2 ! ! D22 D(5,4,13,16) 110.1959 estimate D2E/DX2 ! ! D23 D(6,4,13,2) -101.192 estimate D2E/DX2 ! ! D24 D(6,4,13,3) -160.3403 estimate D2E/DX2 ! ! D25 D(6,4,13,12) 0.0115 estimate D2E/DX2 ! ! D26 D(6,4,13,15) 120.3962 estimate D2E/DX2 ! ! D27 D(6,4,13,16) -125.4154 estimate D2E/DX2 ! ! D28 D(4,6,8,9) -169.0511 estimate D2E/DX2 ! ! D29 D(4,6,8,10) 34.6832 estimate D2E/DX2 ! ! D30 D(4,6,8,11) -56.336 estimate D2E/DX2 ! ! D31 D(4,6,8,14) -85.3437 estimate D2E/DX2 ! ! D32 D(7,6,8,9) 0.7004 estimate D2E/DX2 ! ! D33 D(7,6,8,10) -155.5653 estimate D2E/DX2 ! ! D34 D(7,6,8,11) 113.4154 estimate D2E/DX2 ! ! D35 D(7,6,8,14) 84.4077 estimate D2E/DX2 ! ! D36 D(4,6,12,9) 160.3557 estimate D2E/DX2 ! ! D37 D(4,6,12,10) 101.1996 estimate D2E/DX2 ! ! D38 D(4,6,12,11) 125.4494 estimate D2E/DX2 ! ! D39 D(4,6,12,13) 0.0115 estimate D2E/DX2 ! ! D40 D(4,6,12,14) -120.3574 estimate D2E/DX2 ! ! D41 D(7,6,12,9) -75.2257 estimate D2E/DX2 ! ! D42 D(7,6,12,10) -134.3817 estimate D2E/DX2 ! ! D43 D(7,6,12,11) -110.1319 estimate D2E/DX2 ! ! D44 D(7,6,12,13) 124.4302 estimate D2E/DX2 ! ! D45 D(7,6,12,14) 4.0612 estimate D2E/DX2 ! ! D46 D(6,12,13,1) 23.2722 estimate D2E/DX2 ! ! D47 D(6,12,13,2) 49.4221 estimate D2E/DX2 ! ! D48 D(6,12,13,3) 20.4974 estimate D2E/DX2 ! ! D49 D(6,12,13,4) -0.0059 estimate D2E/DX2 ! ! D50 D(6,12,13,15) -79.8829 estimate D2E/DX2 ! ! D51 D(6,12,13,16) 125.561 estimate D2E/DX2 ! ! D52 D(8,12,13,1) -0.0208 estimate D2E/DX2 ! ! D53 D(8,12,13,2) 26.1291 estimate D2E/DX2 ! ! D54 D(8,12,13,3) -2.7956 estimate D2E/DX2 ! ! D55 D(8,12,13,4) -23.2989 estimate D2E/DX2 ! ! D56 D(8,12,13,15) -103.1759 estimate D2E/DX2 ! ! D57 D(8,12,13,16) 102.268 estimate D2E/DX2 ! ! D58 D(9,12,13,1) 2.7481 estimate D2E/DX2 ! ! D59 D(9,12,13,2) 28.8981 estimate D2E/DX2 ! ! D60 D(9,12,13,3) -0.0267 estimate D2E/DX2 ! ! D61 D(9,12,13,4) -20.53 estimate D2E/DX2 ! ! D62 D(9,12,13,15) -100.407 estimate D2E/DX2 ! ! D63 D(9,12,13,16) 105.0369 estimate D2E/DX2 ! ! D64 D(10,12,13,1) -26.166 estimate D2E/DX2 ! ! D65 D(10,12,13,2) -0.016 estimate D2E/DX2 ! ! D66 D(10,12,13,3) -28.9407 estimate D2E/DX2 ! ! D67 D(10,12,13,4) -49.4441 estimate D2E/DX2 ! ! D68 D(10,12,13,15) -129.3211 estimate D2E/DX2 ! ! D69 D(10,12,13,16) 76.1229 estimate D2E/DX2 ! ! D70 D(11,12,13,1) -102.3322 estimate D2E/DX2 ! ! D71 D(11,12,13,2) -76.1823 estimate D2E/DX2 ! ! D72 D(11,12,13,3) -105.107 estimate D2E/DX2 ! ! D73 D(11,12,13,4) -125.6103 estimate D2E/DX2 ! ! D74 D(11,12,13,15) 154.5126 estimate D2E/DX2 ! ! D75 D(11,12,13,16) -0.0434 estimate D2E/DX2 ! ! D76 D(14,12,13,1) 103.1729 estimate D2E/DX2 ! ! D77 D(14,12,13,2) 129.3228 estimate D2E/DX2 ! ! D78 D(14,12,13,3) 100.3981 estimate D2E/DX2 ! ! D79 D(14,12,13,4) 79.8947 estimate D2E/DX2 ! ! D80 D(14,12,13,15) 0.0177 estimate D2E/DX2 ! ! D81 D(14,12,13,16) -154.5383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 1.100729 3 1 0 0.997882 0.000000 -0.460173 4 6 0 -1.091326 0.452259 -0.716761 5 1 0 -0.952451 0.821738 -1.745454 6 6 0 -2.394284 0.257474 -0.250825 7 1 0 -3.232595 0.481667 -0.929815 8 6 0 -2.637442 -0.394878 0.943023 9 1 0 -3.660853 -0.697189 1.205215 10 1 0 -1.953648 -0.291883 1.799429 11 1 0 -1.910881 -2.592661 1.539498 12 6 0 -1.740471 -2.263398 0.503669 13 6 0 -0.450889 -2.070868 0.042921 14 1 0 -2.547125 -2.503232 -0.204082 15 1 0 -0.231924 -2.157268 -1.031179 16 1 0 0.404257 -2.246318 0.712513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098875 1.852615 0.000000 4 C 1.381766 2.167671 2.152943 0.000000 5 H 2.151517 3.111779 2.476085 1.101821 0.000000 6 C 2.421116 2.761447 3.408358 1.397404 2.152020 7 H 3.397975 3.847699 4.283632 2.152044 2.445399 8 C 2.828660 2.671498 3.916690 2.421363 3.398125 9 H 3.916690 3.728114 4.996338 3.408473 4.283576 10 H 2.672056 2.095261 3.728609 2.761985 3.848213 11 H 3.569792 3.250520 4.379666 3.877359 4.834007 12 C 2.899291 2.916966 3.681105 3.047233 3.898409 13 C 2.119820 2.368703 2.576924 2.711724 3.437589 14 H 3.577103 3.802177 4.347278 3.334234 3.996779 15 H 2.402274 3.041812 2.547994 2.765332 3.147034 16 H 2.391034 2.315185 2.602600 3.400281 4.158753 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.382014 2.151757 0.000000 9 H 2.153052 2.476178 1.098866 0.000000 10 H 2.167832 3.111729 1.100733 1.852542 0.000000 11 H 3.400325 4.158838 2.390382 2.601339 2.315809 12 C 2.711371 3.437542 2.118716 2.575470 2.368821 13 C 3.047006 3.898659 2.898299 3.679917 2.916915 14 H 2.765329 3.147409 2.401908 2.547214 3.042422 15 H 3.334026 3.997284 3.576312 4.346360 3.802149 16 H 3.876703 4.833823 3.568319 4.378091 3.249757 11 12 13 14 15 11 H 0.000000 12 C 1.100180 0.000000 13 C 2.154898 1.382887 0.000000 14 H 1.858191 1.099601 2.154566 0.000000 15 H 3.101104 2.154700 1.099592 2.482728 0.000000 16 H 2.482685 2.154939 1.100187 3.101098 1.858256 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 0.388629 -1.413278 0.512101 2 1 0 0.092779 -1.047391 1.507191 3 1 0 0.280513 -2.497495 0.369590 4 6 0 1.257543 -0.694730 -0.286619 5 1 0 1.847150 -1.216645 -1.057318 6 6 0 1.252898 0.702666 -0.286412 7 1 0 1.839697 1.228742 -1.056456 8 6 0 0.378703 1.415366 0.512215 9 1 0 0.263370 2.498814 0.369577 10 1 0 0.085958 1.047859 1.507631 11 1 0 -2.004817 1.235217 0.529609 12 6 0 -1.458210 0.686981 -0.252091 13 6 0 -1.453960 -0.695899 -0.252014 14 1 0 -1.304794 1.237215 -1.191681 15 1 0 -1.296896 -1.245500 -1.191360 16 1 0 -1.996580 -1.247454 0.530138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765771 3.8580916 2.4538969 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989785369 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654784886 A.U. after 14 cycles Convg = 0.7505D-08 -V/T = 1.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17084 -1.10553 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49733 -0.46893 -0.45569 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32502 -0.32391 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10686 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169254 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890052 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165213 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878547 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895376 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212075 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.212190 0.000000 0.000000 0.000000 14 H 0.000000 0.892010 0.000000 0.000000 15 H 0.000000 0.000000 0.891972 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169254 2 H 0.109948 3 H 0.102404 4 C -0.165012 5 H 0.121450 6 C -0.165213 7 H 0.121453 8 C -0.169071 9 H 0.102369 10 H 0.109928 11 H 0.104624 12 C -0.212075 13 C -0.212190 14 H 0.107990 15 H 0.108028 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043098 4 C -0.043562 6 C -0.043760 8 C 0.043226 12 C 0.000540 13 C 0.000459 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0013 Z= 0.1264 Tot= 0.5605 N-N= 1.421989785369D+02 E-N=-2.403652685504D+02 KE=-2.140096930944D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058505 -0.000072978 0.000036825 2 1 0.000012992 0.000013936 0.000019945 3 1 0.000008774 0.000006002 0.000013673 4 6 -0.000020568 0.000011560 -0.000036000 5 1 -0.000009988 0.000023026 -0.000019637 6 6 -0.000097701 -0.000045842 0.000116744 7 1 0.000003735 -0.000023656 -0.000011867 8 6 0.000027301 0.000065860 -0.000136352 9 1 -0.000022788 0.000022714 0.000019786 10 1 0.000022973 -0.000014984 0.000007941 11 1 -0.000008791 -0.000017884 0.000030031 12 6 0.000001252 0.000023041 -0.000009132 13 6 0.000026621 0.000044854 0.000003737 14 1 -0.000029893 -0.000014097 -0.000015188 15 1 0.000009187 -0.000007762 -0.000018369 16 1 0.000018388 -0.000013789 -0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136352 RMS 0.000038979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092503 RMS 0.000013910 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01801 0.02291 0.02564 0.02988 0.03684 Eigenvalues --- 0.04222 0.04408 0.04684 0.04961 0.05286 Eigenvalues --- 0.05357 0.05490 0.05801 0.05864 0.06280 Eigenvalues --- 0.06728 0.07576 0.08310 0.09279 0.09747 Eigenvalues --- 0.09783 0.11583 0.12699 0.13261 0.13325 Eigenvalues --- 0.16589 0.24872 0.25000 0.26958 0.26992 Eigenvalues --- 0.28333 0.28472 0.29275 0.29428 0.33479 Eigenvalues --- 0.33482 0.35947 0.37007 0.41560 0.47506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31605415D-07 EMin= 1.80060108D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008498 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00001 0.00000 0.00005 0.00005 2.08013 R2 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R3 2.61116 0.00008 0.00000 0.00021 0.00021 2.61137 R4 4.00588 -0.00002 0.00000 0.00000 0.00000 4.00588 R5 4.53964 0.00000 0.00000 0.00007 0.00007 4.53972 R6 4.51840 -0.00001 0.00000 0.00004 0.00004 4.51844 R7 4.47620 0.00001 0.00000 0.00016 0.00016 4.47636 R8 4.86968 0.00000 0.00000 0.00010 0.00010 4.86978 R9 2.08214 0.00002 0.00000 0.00007 0.00007 2.08221 R10 2.64071 0.00005 0.00000 0.00011 0.00011 2.64082 R11 5.12442 0.00001 0.00000 0.00001 0.00001 5.12443 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61163 -0.00009 0.00000 -0.00025 -0.00025 2.61137 R14 5.12375 -0.00003 0.00000 -0.00013 -0.00013 5.12362 R15 2.07656 0.00001 0.00000 0.00006 0.00006 2.07661 R16 2.08008 0.00002 0.00000 0.00007 0.00007 2.08015 R17 4.51717 0.00002 0.00000 0.00012 0.00012 4.51729 R18 4.00379 0.00000 0.00000 0.00000 0.00000 4.00379 R19 4.53895 0.00000 0.00000 -0.00001 -0.00001 4.53894 R20 4.86693 0.00002 0.00000 0.00029 0.00029 4.86722 R21 4.47642 -0.00001 0.00000 -0.00019 -0.00019 4.47623 R22 2.07904 0.00002 0.00000 0.00010 0.00010 2.07914 R23 2.61328 0.00005 0.00000 0.00010 0.00010 2.61337 R24 2.07795 0.00003 0.00000 0.00011 0.00011 2.07806 R25 2.07793 0.00001 0.00000 0.00005 0.00005 2.07798 R26 2.07905 0.00002 0.00000 0.00005 0.00005 2.07911 A1 2.00288 -0.00001 0.00000 -0.00010 -0.00010 2.00279 A2 2.11616 -0.00001 0.00000 0.00004 0.00004 2.11620 A3 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A4 1.26821 0.00001 0.00000 0.00007 0.00007 1.26827 A5 2.09438 0.00001 0.00000 0.00003 0.00003 2.09441 A6 1.47858 0.00000 0.00000 0.00005 0.00005 1.47863 A7 1.54205 0.00000 0.00000 0.00001 0.00001 1.54206 A8 1.56580 -0.00001 0.00000 -0.00004 -0.00004 1.56576 A9 2.20882 0.00000 0.00000 -0.00005 -0.00005 2.20877 A10 0.79621 0.00001 0.00000 -0.00001 -0.00001 0.79619 A11 2.08807 0.00000 0.00000 0.00007 0.00007 2.08813 A12 2.11512 0.00000 0.00000 0.00002 0.00002 2.11515 A13 2.06640 -0.00001 0.00000 -0.00008 -0.00008 2.06632 A14 2.14575 0.00001 0.00000 0.00008 0.00008 2.14584 A15 1.56790 0.00001 0.00000 0.00001 0.00001 1.56791 A16 2.06641 0.00000 0.00000 0.00001 0.00001 2.06643 A17 2.11517 -0.00001 0.00000 -0.00009 -0.00009 2.11508 A18 1.56834 -0.00001 0.00000 -0.00001 -0.00001 1.56833 A19 2.08807 0.00000 0.00000 0.00007 0.00007 2.08813 A20 2.14613 0.00000 0.00000 -0.00010 -0.00010 2.14603 A21 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A22 2.11605 0.00001 0.00000 -0.00001 -0.00001 2.11604 A23 2.20940 0.00002 0.00000 0.00003 0.00003 2.20944 A24 1.56596 0.00001 0.00000 -0.00001 -0.00001 1.56596 A25 2.00277 -0.00001 0.00000 -0.00002 -0.00002 2.00274 A26 1.54139 0.00000 0.00000 0.00006 0.00006 1.54145 A27 1.47815 0.00000 0.00000 0.00016 0.00016 1.47831 A28 1.26932 -0.00001 0.00000 -0.00006 -0.00006 1.26926 A29 2.01567 0.00000 0.00000 -0.00008 -0.00008 2.01559 A30 0.79636 0.00001 0.00000 0.00001 0.00001 0.79637 A31 0.83739 -0.00002 0.00000 -0.00005 -0.00005 0.83735 A32 0.87201 -0.00001 0.00000 -0.00001 -0.00001 0.87200 A33 2.09774 -0.00001 0.00000 0.00000 0.00000 2.09775 A34 1.57351 0.00002 0.00000 0.00006 0.00006 1.57357 A35 1.41697 -0.00001 0.00000 -0.00003 -0.00003 1.41695 A36 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A37 0.76377 0.00000 0.00000 0.00000 0.00000 0.76377 A38 1.37968 0.00000 0.00000 -0.00002 -0.00002 1.37966 A39 2.34819 0.00000 0.00000 -0.00003 -0.00003 2.34816 A40 1.32943 0.00000 0.00000 0.00002 0.00002 1.32945 A41 1.28714 0.00000 0.00000 0.00007 0.00007 1.28721 A42 1.72167 -0.00001 0.00000 -0.00009 -0.00009 1.72158 A43 2.05735 0.00000 0.00000 0.00001 0.00001 2.05736 A44 2.09416 -0.00001 0.00000 -0.00002 -0.00002 2.09415 A45 2.01207 0.00000 0.00000 -0.00009 -0.00009 2.01198 A46 2.09441 0.00001 0.00000 0.00010 0.00010 2.09450 A47 1.91889 0.00000 0.00000 -0.00003 -0.00003 1.91886 A48 0.76352 0.00000 0.00000 -0.00004 -0.00004 0.76348 A49 0.87187 0.00001 0.00000 0.00005 0.00005 0.87192 A50 1.72181 0.00000 0.00000 -0.00001 -0.00001 1.72180 A51 2.05671 0.00001 0.00000 0.00001 0.00001 2.05672 A52 1.28666 0.00000 0.00000 0.00002 0.00002 1.28668 A53 0.83707 0.00002 0.00000 0.00004 0.00004 0.83711 A54 2.34788 0.00000 0.00000 -0.00004 -0.00004 2.34784 A55 1.32893 0.00000 0.00000 0.00003 0.00003 1.32896 A56 1.37962 0.00000 0.00000 -0.00002 -0.00002 1.37960 A57 1.57344 -0.00002 0.00000 -0.00006 -0.00006 1.57338 A58 1.41667 0.00001 0.00000 0.00003 0.00003 1.41670 A59 2.09723 0.00001 0.00000 0.00006 0.00006 2.09730 A60 2.09464 0.00000 0.00000 0.00003 0.00003 2.09467 A61 2.09422 0.00001 0.00000 0.00005 0.00005 2.09427 A62 2.01218 -0.00001 0.00000 -0.00009 -0.00009 2.01209 D1 2.71702 -0.00001 0.00000 -0.00013 -0.00013 2.71689 D2 -0.60383 0.00000 0.00000 -0.00007 -0.00007 -0.60389 D3 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D4 2.95085 0.00001 0.00000 0.00003 0.00003 2.95088 D5 -1.47286 0.00000 0.00000 -0.00006 -0.00006 -1.47291 D6 1.48948 0.00001 0.00000 0.00000 0.00000 1.48949 D7 -1.97940 -0.00001 0.00000 -0.00003 -0.00003 -1.97944 D8 0.98294 0.00000 0.00000 0.00002 0.00002 0.98296 D9 -2.96537 0.00000 0.00000 0.00014 0.00014 -2.96523 D10 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00038 D11 -0.72937 0.00000 0.00000 0.00002 0.00002 -0.72936 D12 -0.00087 0.00001 0.00000 0.00021 0.00021 -0.00066 D13 2.96401 0.00001 0.00000 0.00018 0.00018 2.96419 D14 2.23513 0.00000 0.00000 0.00009 0.00009 2.23522 D15 -2.23610 0.00000 0.00000 0.00014 0.00014 -2.23596 D16 0.72878 0.00000 0.00000 0.00011 0.00011 0.72889 D17 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D18 2.34606 -0.00001 0.00000 -0.00001 -0.00001 2.34605 D19 1.31373 0.00001 0.00000 0.00009 0.00009 1.31381 D20 -2.17079 0.00001 0.00000 0.00002 0.00002 -2.17077 D21 -0.06968 0.00001 0.00000 0.00007 0.00007 -0.06962 D22 1.92328 0.00000 0.00000 -0.00002 -0.00002 1.92326 D23 -1.76613 -0.00001 0.00000 -0.00007 -0.00007 -1.76620 D24 -2.79847 0.00001 0.00000 0.00003 0.00003 -2.79844 D25 0.00020 0.00001 0.00000 -0.00004 -0.00004 0.00016 D26 2.10131 0.00001 0.00000 0.00001 0.00001 2.10132 D27 -2.18891 0.00000 0.00000 -0.00008 -0.00008 -2.18899 D28 -2.95050 -0.00002 0.00000 -0.00033 -0.00033 -2.95083 D29 0.60534 0.00000 0.00000 -0.00026 -0.00026 0.60508 D30 -0.98325 -0.00001 0.00000 -0.00019 -0.00019 -0.98344 D31 -1.48953 -0.00001 0.00000 -0.00015 -0.00015 -1.48968 D32 0.01222 -0.00002 0.00000 -0.00037 -0.00037 0.01185 D33 -2.71513 -0.00001 0.00000 -0.00030 -0.00030 -2.71543 D34 1.97947 -0.00001 0.00000 -0.00023 -0.00023 1.97924 D35 1.47319 -0.00001 0.00000 -0.00019 -0.00019 1.47300 D36 2.79873 0.00000 0.00000 -0.00018 -0.00018 2.79856 D37 1.76627 -0.00002 0.00000 -0.00020 -0.00020 1.76606 D38 2.18951 0.00001 0.00000 -0.00001 -0.00001 2.18949 D39 0.00020 0.00001 0.00000 -0.00004 -0.00004 0.00016 D40 -2.10063 0.00000 0.00000 -0.00013 -0.00013 -2.10076 D41 -1.31294 0.00000 0.00000 -0.00021 -0.00021 -1.31314 D42 -2.34540 -0.00002 0.00000 -0.00024 -0.00024 -2.34564 D43 -1.92216 0.00001 0.00000 -0.00005 -0.00005 -1.92221 D44 2.17172 0.00001 0.00000 -0.00007 -0.00007 2.17165 D45 0.07088 0.00000 0.00000 -0.00016 -0.00016 0.07072 D46 0.40618 0.00000 0.00000 0.00006 0.00006 0.40624 D47 0.86258 0.00001 0.00000 0.00006 0.00006 0.86264 D48 0.35775 0.00000 0.00000 0.00008 0.00008 0.35783 D49 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D50 -1.39422 0.00000 0.00000 0.00003 0.00003 -1.39419 D51 2.19145 0.00000 0.00000 0.00008 0.00008 2.19153 D52 -0.00036 0.00001 0.00000 0.00005 0.00005 -0.00031 D53 0.45604 0.00001 0.00000 0.00005 0.00005 0.45609 D54 -0.04879 0.00001 0.00000 0.00008 0.00008 -0.04871 D55 -0.40664 0.00000 0.00000 0.00001 0.00001 -0.40663 D56 -1.80076 0.00001 0.00000 0.00002 0.00002 -1.80074 D57 1.78491 0.00001 0.00000 0.00007 0.00007 1.78498 D58 0.04796 0.00000 0.00000 -0.00006 -0.00006 0.04790 D59 0.50437 0.00000 0.00000 -0.00006 -0.00006 0.50431 D60 -0.00047 -0.00001 0.00000 -0.00003 -0.00003 -0.00050 D61 -0.35832 -0.00001 0.00000 -0.00010 -0.00010 -0.35841 D62 -1.75243 -0.00001 0.00000 -0.00009 -0.00009 -1.75252 D63 1.83324 0.00000 0.00000 -0.00004 -0.00004 1.83320 D64 -0.45668 0.00001 0.00000 0.00005 0.00005 -0.45663 D65 -0.00028 0.00001 0.00000 0.00005 0.00005 -0.00023 D66 -0.50511 0.00000 0.00000 0.00008 0.00008 -0.50504 D67 -0.86296 0.00000 0.00000 0.00001 0.00001 -0.86295 D68 -2.25708 0.00000 0.00000 0.00002 0.00002 -2.25706 D69 1.32859 0.00001 0.00000 0.00007 0.00007 1.32866 D70 -1.78603 0.00001 0.00000 0.00002 0.00002 -1.78602 D71 -1.32963 0.00001 0.00000 0.00002 0.00002 -1.32961 D72 -1.83446 0.00000 0.00000 0.00004 0.00004 -1.83442 D73 -2.19231 0.00000 0.00000 -0.00002 -0.00002 -2.19234 D74 2.69675 0.00000 0.00000 -0.00001 -0.00001 2.69674 D75 -0.00076 0.00001 0.00000 0.00003 0.00003 -0.00072 D76 1.80071 0.00001 0.00000 0.00005 0.00005 1.80076 D77 2.25711 0.00001 0.00000 0.00006 0.00006 2.25716 D78 1.75228 0.00000 0.00000 0.00008 0.00008 1.75236 D79 1.39443 0.00000 0.00000 0.00001 0.00001 1.39444 D80 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D81 -2.69720 0.00001 0.00000 0.00007 0.00007 -2.69713 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-6.580278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0001 ! ! R4 R(1,13) 2.1198 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4023 -DE/DX = 0.0 ! ! R6 R(1,16) 2.391 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3687 -DE/DX = 0.0 ! ! R8 R(3,13) 2.5769 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3974 -DE/DX = 0.0001 ! ! R11 R(4,13) 2.7117 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.7114 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3904 -DE/DX = 0.0 ! ! R18 R(8,12) 2.1187 -DE/DX = 0.0 ! ! R19 R(8,14) 2.4019 -DE/DX = 0.0 ! ! R20 R(9,12) 2.5755 -DE/DX = 0.0 ! ! R21 R(10,12) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3829 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7568 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.247 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.42 -DE/DX = 0.0 ! ! A4 A(2,1,16) 72.6629 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9994 -DE/DX = 0.0 ! ! A6 A(3,1,15) 84.7164 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.3529 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.714 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.5559 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6193 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6374 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1877 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3961 -DE/DX = 0.0 ! ! A14 A(5,4,13) 122.9426 -DE/DX = 0.0 ! ! A15 A(6,4,13) 89.8342 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3967 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1903 -DE/DX = 0.0 ! ! A18 A(4,6,12) 89.8591 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6375 -DE/DX = 0.0 ! ! A20 A(7,6,12) 122.9644 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9894 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2406 -DE/DX = 0.0 ! ! A23 A(6,8,11) 126.5894 -DE/DX = 0.0 ! ! A24 A(6,8,14) 89.7231 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7501 -DE/DX = 0.0 ! ! A26 A(9,8,11) 88.3151 -DE/DX = 0.0 ! ! A27 A(9,8,14) 84.6916 -DE/DX = 0.0 ! ! A28 A(10,8,11) 72.7265 -DE/DX = 0.0 ! ! A29 A(10,8,14) 115.4896 -DE/DX = 0.0 ! ! A30 A(11,8,14) 45.6279 -DE/DX = 0.0 ! ! A31 A(6,12,9) 47.979 -DE/DX = 0.0 ! ! A32 A(6,12,10) 49.9626 -DE/DX = 0.0 ! ! A33 A(6,12,11) 120.1919 -DE/DX = 0.0 ! ! A34 A(6,12,13) 90.1554 -DE/DX = 0.0 ! ! A35 A(6,12,14) 81.1866 -DE/DX = 0.0 ! ! A36 A(8,12,13) 109.9439 -DE/DX = 0.0 ! ! A37 A(9,12,10) 43.7608 -DE/DX = 0.0 ! ! A38 A(9,12,11) 79.0497 -DE/DX = 0.0 ! ! A39 A(9,12,13) 134.5414 -DE/DX = 0.0 ! ! A40 A(9,12,14) 76.1706 -DE/DX = 0.0 ! ! A41 A(10,12,11) 73.7478 -DE/DX = 0.0 ! ! A42 A(10,12,13) 98.6443 -DE/DX = 0.0 ! ! A43 A(10,12,14) 117.8778 -DE/DX = 0.0 ! ! A44 A(11,12,13) 119.9867 -DE/DX = 0.0 ! ! A45 A(11,12,14) 115.2831 -DE/DX = 0.0 ! ! A46 A(13,12,14) 120.0007 -DE/DX = 0.0 ! ! A47 A(1,13,12) 109.9442 -DE/DX = 0.0 ! ! A48 A(2,13,3) 43.7464 -DE/DX = 0.0 ! ! A49 A(2,13,4) 49.9545 -DE/DX = 0.0 ! ! A50 A(2,13,12) 98.6523 -DE/DX = 0.0 ! ! A51 A(2,13,15) 117.8406 -DE/DX = 0.0 ! ! A52 A(2,13,16) 73.7202 -DE/DX = 0.0 ! ! A53 A(3,13,4) 47.9604 -DE/DX = 0.0 ! ! A54 A(3,13,12) 134.5238 -DE/DX = 0.0 ! ! A55 A(3,13,15) 76.1421 -DE/DX = 0.0 ! ! A56 A(3,13,16) 79.0464 -DE/DX = 0.0 ! ! A57 A(4,13,12) 90.1513 -DE/DX = 0.0 ! ! A58 A(4,13,15) 81.1694 -DE/DX = 0.0 ! ! A59 A(4,13,16) 120.1626 -DE/DX = 0.0 ! ! A60 A(12,13,15) 120.014 -DE/DX = 0.0 ! ! A61 A(12,13,16) 119.9901 -DE/DX = 0.0 ! ! A62 A(15,13,16) 115.2897 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6737 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.5968 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6584 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0712 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.3884 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.3412 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.4115 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.318 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.9032 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.028 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -41.79 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0496 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.8255 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 128.0635 -DE/DX = 0.0 ! ! D15 D(13,4,6,7) -128.119 -DE/DX = 0.0 ! ! D16 D(13,4,6,8) 41.7561 -DE/DX = 0.0 ! ! D17 D(13,4,6,12) -0.0059 -DE/DX = 0.0 ! ! D18 D(5,4,13,2) 134.4193 -DE/DX = 0.0 ! ! D19 D(5,4,13,3) 75.271 -DE/DX = 0.0 ! ! D20 D(5,4,13,12) -124.3772 -DE/DX = 0.0 ! ! D21 D(5,4,13,15) -3.9925 -DE/DX = 0.0 ! ! D22 D(5,4,13,16) 110.1959 -DE/DX = 0.0 ! ! D23 D(6,4,13,2) -101.192 -DE/DX = 0.0 ! ! D24 D(6,4,13,3) -160.3403 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) 0.0115 -DE/DX = 0.0 ! ! D26 D(6,4,13,15) 120.3962 -DE/DX = 0.0 ! ! D27 D(6,4,13,16) -125.4154 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -169.0511 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 34.6832 -DE/DX = 0.0 ! ! D30 D(4,6,8,11) -56.336 -DE/DX = 0.0 ! ! D31 D(4,6,8,14) -85.3437 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.7004 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.5653 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 113.4154 -DE/DX = 0.0 ! ! D35 D(7,6,8,14) 84.4077 -DE/DX = 0.0 ! ! D36 D(4,6,12,9) 160.3557 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 101.1996 -DE/DX = 0.0 ! ! D38 D(4,6,12,11) 125.4494 -DE/DX = 0.0 ! ! D39 D(4,6,12,13) 0.0115 -DE/DX = 0.0 ! ! D40 D(4,6,12,14) -120.3574 -DE/DX = 0.0 ! ! D41 D(7,6,12,9) -75.2257 -DE/DX = 0.0 ! ! D42 D(7,6,12,10) -134.3817 -DE/DX = 0.0 ! ! D43 D(7,6,12,11) -110.1319 -DE/DX = 0.0 ! ! D44 D(7,6,12,13) 124.4302 -DE/DX = 0.0 ! ! D45 D(7,6,12,14) 4.0612 -DE/DX = 0.0 ! ! D46 D(6,12,13,1) 23.2722 -DE/DX = 0.0 ! ! D47 D(6,12,13,2) 49.4221 -DE/DX = 0.0 ! ! D48 D(6,12,13,3) 20.4974 -DE/DX = 0.0 ! ! D49 D(6,12,13,4) -0.0059 -DE/DX = 0.0 ! ! D50 D(6,12,13,15) -79.8829 -DE/DX = 0.0 ! ! D51 D(6,12,13,16) 125.561 -DE/DX = 0.0 ! ! D52 D(8,12,13,1) -0.0208 -DE/DX = 0.0 ! ! D53 D(8,12,13,2) 26.1291 -DE/DX = 0.0 ! ! D54 D(8,12,13,3) -2.7956 -DE/DX = 0.0 ! ! D55 D(8,12,13,4) -23.2989 -DE/DX = 0.0 ! ! D56 D(8,12,13,15) -103.1759 -DE/DX = 0.0 ! ! D57 D(8,12,13,16) 102.268 -DE/DX = 0.0 ! ! D58 D(9,12,13,1) 2.7481 -DE/DX = 0.0 ! ! D59 D(9,12,13,2) 28.8981 -DE/DX = 0.0 ! ! D60 D(9,12,13,3) -0.0267 -DE/DX = 0.0 ! ! D61 D(9,12,13,4) -20.53 -DE/DX = 0.0 ! ! D62 D(9,12,13,15) -100.407 -DE/DX = 0.0 ! ! D63 D(9,12,13,16) 105.0369 -DE/DX = 0.0 ! ! D64 D(10,12,13,1) -26.166 -DE/DX = 0.0 ! ! D65 D(10,12,13,2) -0.016 -DE/DX = 0.0 ! ! D66 D(10,12,13,3) -28.9407 -DE/DX = 0.0 ! ! D67 D(10,12,13,4) -49.4441 -DE/DX = 0.0 ! ! D68 D(10,12,13,15) -129.3211 -DE/DX = 0.0 ! ! D69 D(10,12,13,16) 76.1229 -DE/DX = 0.0 ! ! D70 D(11,12,13,1) -102.3322 -DE/DX = 0.0 ! ! D71 D(11,12,13,2) -76.1823 -DE/DX = 0.0 ! ! D72 D(11,12,13,3) -105.107 -DE/DX = 0.0 ! ! D73 D(11,12,13,4) -125.6103 -DE/DX = 0.0 ! ! D74 D(11,12,13,15) 154.5126 -DE/DX = 0.0 ! ! D75 D(11,12,13,16) -0.0434 -DE/DX = 0.0 ! ! D76 D(14,12,13,1) 103.1729 -DE/DX = 0.0 ! ! D77 D(14,12,13,2) 129.3228 -DE/DX = 0.0 ! ! D78 D(14,12,13,3) 100.3981 -DE/DX = 0.0 ! ! D79 D(14,12,13,4) 79.8947 -DE/DX = 0.0 ! ! D80 D(14,12,13,15) 0.0177 -DE/DX = 0.0 ! ! D81 D(14,12,13,16) -154.5383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.100729 3 1 0 0.997882 0.000000 -0.460173 4 6 0 -1.091326 0.452259 -0.716761 5 1 0 -0.952451 0.821738 -1.745454 6 6 0 -2.394284 0.257474 -0.250825 7 1 0 -3.232595 0.481667 -0.929815 8 6 0 -2.637442 -0.394878 0.943023 9 1 0 -3.660853 -0.697189 1.205215 10 1 0 -1.953648 -0.291883 1.799429 11 1 0 -1.910881 -2.592661 1.539498 12 6 0 -1.740471 -2.263398 0.503669 13 6 0 -0.450889 -2.070868 0.042921 14 1 0 -2.547125 -2.503232 -0.204082 15 1 0 -0.231924 -2.157268 -1.031179 16 1 0 0.404257 -2.246318 0.712513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098875 1.852615 0.000000 4 C 1.381766 2.167671 2.152943 0.000000 5 H 2.151517 3.111779 2.476085 1.101821 0.000000 6 C 2.421116 2.761447 3.408358 1.397404 2.152020 7 H 3.397975 3.847699 4.283632 2.152044 2.445399 8 C 2.828660 2.671498 3.916690 2.421363 3.398125 9 H 3.916690 3.728114 4.996338 3.408473 4.283576 10 H 2.672056 2.095261 3.728609 2.761985 3.848213 11 H 3.569792 3.250520 4.379666 3.877359 4.834007 12 C 2.899291 2.916966 3.681105 3.047233 3.898409 13 C 2.119820 2.368703 2.576924 2.711724 3.437589 14 H 3.577103 3.802177 4.347278 3.334234 3.996779 15 H 2.402274 3.041812 2.547994 2.765332 3.147034 16 H 2.391034 2.315185 2.602600 3.400281 4.158753 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.382014 2.151757 0.000000 9 H 2.153052 2.476178 1.098866 0.000000 10 H 2.167832 3.111729 1.100733 1.852542 0.000000 11 H 3.400325 4.158838 2.390382 2.601339 2.315809 12 C 2.711371 3.437542 2.118716 2.575470 2.368821 13 C 3.047006 3.898659 2.898299 3.679917 2.916915 14 H 2.765329 3.147409 2.401908 2.547214 3.042422 15 H 3.334026 3.997284 3.576312 4.346360 3.802149 16 H 3.876703 4.833823 3.568319 4.378091 3.249757 11 12 13 14 15 11 H 0.000000 12 C 1.100180 0.000000 13 C 2.154898 1.382887 0.000000 14 H 1.858191 1.099601 2.154566 0.000000 15 H 3.101104 2.154700 1.099592 2.482728 0.000000 16 H 2.482685 2.154939 1.100187 3.101098 1.858256 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 0.388629 -1.413278 0.512101 2 1 0 0.092779 -1.047391 1.507191 3 1 0 0.280513 -2.497495 0.369590 4 6 0 1.257543 -0.694730 -0.286619 5 1 0 1.847150 -1.216645 -1.057318 6 6 0 1.252898 0.702666 -0.286412 7 1 0 1.839697 1.228742 -1.056456 8 6 0 0.378703 1.415366 0.512215 9 1 0 0.263370 2.498814 0.369577 10 1 0 0.085958 1.047859 1.507631 11 1 0 -2.004817 1.235217 0.529609 12 6 0 -1.458210 0.686981 -0.252091 13 6 0 -1.453960 -0.695899 -0.252014 14 1 0 -1.304794 1.237215 -1.191681 15 1 0 -1.296896 -1.245500 -1.191360 16 1 0 -1.996580 -1.247454 0.530138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765771 3.8580916 2.4538969 B after Tr= -2.587027 -1.368063 0.210287 Rot= -0.619557 0.001759 0.219050 0.753766 Ang= 256.57 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,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=1.1007288 B2=1.09887529 B3=1.38176558 B4=1.10182113 B5=1.39740374 B6=1.10184192 B7=1.38201381 B8=1.09886628 B9=1.10073315 B10=2.39038174 B11=2.11871588 B12=1.38288654 B13=1.09960128 B14=1.09959155 B15=1.10018687 A1=114.75678209 A2=119.99938463 A3=119.63737082 A4=121.18765297 A5=118.39674624 A6=121.19025689 A7=119.98941433 A8=121.2406432 A9=126.58937019 A10=99.36176008 A11=109.94387763 A12=90.87410322 A13=120.01403526 A14=119.99008435 D1=157.79402201 D2=-0.65840006 D3=169.07115686 D4=-169.90319499 D5=-0.02803855 D6=-169.05106771 D7=34.68322114 D8=-56.33603522 D9=-59.75132299 D10=51.83824573 D11=-70.67595626 D12=-103.17594626 D13=102.26800809 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C6H10\SCAN-USER-1\17-Feb-2011\0\\# o pt=(modredundant,noeigen) freq am1 geom=connectivity\\Title Card Requi red\\0,1\C,0.,0.,0.\H,0.,0.,1.1007288\H,0.9978816299,0.,-0.4601729628\ C,-1.0913256432,0.4522593454,-0.7167607293\H,-0.952450814,0.8217383389 ,-1.74545352\C,-2.3942839318,0.2574743748,-0.2508254056\H,-3.232595443 8,0.4816674221,-0.9298150248\C,-2.6374419015,-0.3948778239,0.943022567 \H,-3.660853162,-0.6971886038,1.2052146449\H,-1.9536483244,-0.29188296 42,1.7994289367\H,-1.9108813579,-2.5926611339,1.539498184\C,-1.7404705 049,-2.2633979548,0.5036687068\C,-0.450889414,-2.0708680413,0.04292146 05\H,-2.5471251653,-2.5032317672,-0.2040819387\H,-0.2319239922,-2.1572 678188,-1.0311785345\H,0.4042570195,-2.246318066,0.7125131384\\Version =EM64L-G09RevB.01\State=1-A\HF=0.1116548\RMSD=7.505e-09\RMSF=3.898e-05 \Dipole=0.0640085,-0.1844297,0.1025224\PG=C01 [X(C6H10)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:24:09 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=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.,0.,0. H,0,0.,0.,1.1007288 H,0,0.9978816299,0.,-0.4601729628 C,0,-1.0913256432,0.4522593454,-0.7167607293 H,0,-0.952450814,0.8217383389,-1.74545352 C,0,-2.3942839318,0.2574743748,-0.2508254056 H,0,-3.2325954438,0.4816674221,-0.9298150248 C,0,-2.6374419015,-0.3948778239,0.943022567 H,0,-3.660853162,-0.6971886038,1.2052146449 H,0,-1.9536483244,-0.2918829642,1.7994289367 H,0,-1.9108813579,-2.5926611339,1.539498184 C,0,-1.7404705049,-2.2633979548,0.5036687068 C,0,-0.450889414,-2.0708680413,0.0429214605 H,0,-2.5471251653,-2.5032317672,-0.2040819387 H,0,-0.2319239922,-2.1572678188,-1.0311785345 H,0,0.4042570195,-2.246318066,0.7125131384 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1198 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.4023 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.391 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.3687 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.5769 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.7117 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.382 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.7114 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1007 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3904 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.1187 frozen, calculate D2E/DX2 analyt! ! R19 R(8,14) 2.4019 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.5755 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.3688 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3829 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7568 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.247 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 115.42 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 72.6629 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9994 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 84.7164 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.3529 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 89.714 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 126.5559 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 45.6193 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6374 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1877 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3961 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 122.9426 calculate D2E/DX2 analytically ! ! A15 A(6,4,13) 89.8342 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.3967 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1903 calculate D2E/DX2 analytically ! ! A18 A(4,6,12) 89.8591 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6375 calculate D2E/DX2 analytically ! ! A20 A(7,6,12) 122.9644 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 119.9894 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 121.2406 calculate D2E/DX2 analytically ! ! A23 A(6,8,11) 126.5894 calculate D2E/DX2 analytically ! ! A24 A(6,8,14) 89.7231 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7501 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 88.3151 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 84.6916 calculate D2E/DX2 analytically ! ! A28 A(10,8,11) 72.7265 calculate D2E/DX2 analytically ! ! A29 A(10,8,14) 115.4896 calculate D2E/DX2 analytically ! ! A30 A(11,8,14) 45.6279 calculate D2E/DX2 analytically ! ! A31 A(6,12,9) 47.979 calculate D2E/DX2 analytically ! ! A32 A(6,12,10) 49.9626 calculate D2E/DX2 analytically ! ! A33 A(6,12,11) 120.1919 calculate D2E/DX2 analytically ! ! A34 A(6,12,13) 90.1554 calculate D2E/DX2 analytically ! ! A35 A(6,12,14) 81.1866 calculate D2E/DX2 analytically ! ! A36 A(8,12,13) 109.9439 calculate D2E/DX2 analytically ! ! A37 A(9,12,10) 43.7608 calculate D2E/DX2 analytically ! ! A38 A(9,12,11) 79.0497 calculate D2E/DX2 analytically ! ! A39 A(9,12,13) 134.5414 calculate D2E/DX2 analytically ! ! A40 A(9,12,14) 76.1706 calculate D2E/DX2 analytically ! ! A41 A(10,12,11) 73.7478 calculate D2E/DX2 analytically ! ! A42 A(10,12,13) 98.6443 calculate D2E/DX2 analytically ! ! A43 A(10,12,14) 117.8778 calculate D2E/DX2 analytically ! ! A44 A(11,12,13) 119.9867 calculate D2E/DX2 analytically ! ! A45 A(11,12,14) 115.2831 calculate D2E/DX2 analytically ! ! A46 A(13,12,14) 120.0007 calculate D2E/DX2 analytically ! ! A47 A(1,13,12) 109.9442 calculate D2E/DX2 analytically ! ! A48 A(2,13,3) 43.7464 calculate D2E/DX2 analytically ! ! A49 A(2,13,4) 49.9545 calculate D2E/DX2 analytically ! ! A50 A(2,13,12) 98.6523 calculate D2E/DX2 analytically ! ! A51 A(2,13,15) 117.8406 calculate D2E/DX2 analytically ! ! A52 A(2,13,16) 73.7202 calculate D2E/DX2 analytically ! ! A53 A(3,13,4) 47.9604 calculate D2E/DX2 analytically ! ! A54 A(3,13,12) 134.5238 calculate D2E/DX2 analytically ! ! A55 A(3,13,15) 76.1421 calculate D2E/DX2 analytically ! ! A56 A(3,13,16) 79.0464 calculate D2E/DX2 analytically ! ! A57 A(4,13,12) 90.1513 calculate D2E/DX2 analytically ! ! A58 A(4,13,15) 81.1694 calculate D2E/DX2 analytically ! ! A59 A(4,13,16) 120.1626 calculate D2E/DX2 analytically ! ! A60 A(12,13,15) 120.014 calculate D2E/DX2 analytically ! ! A61 A(12,13,16) 119.9901 calculate D2E/DX2 analytically ! ! A62 A(15,13,16) 115.2897 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.6737 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.5968 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.6584 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.0712 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,5) -84.3884 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,6) 85.3412 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -113.4115 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) 56.318 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) -169.9032 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.028 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,12) -41.79 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0496 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 169.8255 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,12) 128.0635 calculate D2E/DX2 analytically ! ! D15 D(13,4,6,7) -128.119 calculate D2E/DX2 analytically ! ! D16 D(13,4,6,8) 41.7561 calculate D2E/DX2 analytically ! ! D17 D(13,4,6,12) -0.0059 calculate D2E/DX2 analytically ! ! D18 D(5,4,13,2) 134.4193 calculate D2E/DX2 analytically ! ! D19 D(5,4,13,3) 75.271 calculate D2E/DX2 analytically ! ! D20 D(5,4,13,12) -124.3772 calculate D2E/DX2 analytically ! ! D21 D(5,4,13,15) -3.9925 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,16) 110.1959 calculate D2E/DX2 analytically ! ! D23 D(6,4,13,2) -101.192 calculate D2E/DX2 analytically ! ! D24 D(6,4,13,3) -160.3403 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,12) 0.0115 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,15) 120.3962 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,16) -125.4154 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -169.0511 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 34.6832 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,11) -56.336 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,14) -85.3437 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 0.7004 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -155.5653 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 113.4154 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,14) 84.4077 calculate D2E/DX2 analytically ! ! D36 D(4,6,12,9) 160.3557 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,10) 101.1996 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,11) 125.4494 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,13) 0.0115 calculate D2E/DX2 analytically ! ! D40 D(4,6,12,14) -120.3574 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,9) -75.2257 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,10) -134.3817 calculate D2E/DX2 analytically ! ! D43 D(7,6,12,11) -110.1319 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,13) 124.4302 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,14) 4.0612 calculate D2E/DX2 analytically ! ! D46 D(6,12,13,1) 23.2722 calculate D2E/DX2 analytically ! ! D47 D(6,12,13,2) 49.4221 calculate D2E/DX2 analytically ! ! D48 D(6,12,13,3) 20.4974 calculate D2E/DX2 analytically ! ! D49 D(6,12,13,4) -0.0059 calculate D2E/DX2 analytically ! ! D50 D(6,12,13,15) -79.8829 calculate D2E/DX2 analytically ! ! D51 D(6,12,13,16) 125.561 calculate D2E/DX2 analytically ! ! D52 D(8,12,13,1) -0.0208 calculate D2E/DX2 analytically ! ! D53 D(8,12,13,2) 26.1291 calculate D2E/DX2 analytically ! ! D54 D(8,12,13,3) -2.7956 calculate D2E/DX2 analytically ! ! D55 D(8,12,13,4) -23.2989 calculate D2E/DX2 analytically ! ! D56 D(8,12,13,15) -103.1759 calculate D2E/DX2 analytically ! ! D57 D(8,12,13,16) 102.268 calculate D2E/DX2 analytically ! ! D58 D(9,12,13,1) 2.7481 calculate D2E/DX2 analytically ! ! D59 D(9,12,13,2) 28.8981 calculate D2E/DX2 analytically ! ! D60 D(9,12,13,3) -0.0267 calculate D2E/DX2 analytically ! ! D61 D(9,12,13,4) -20.53 calculate D2E/DX2 analytically ! ! D62 D(9,12,13,15) -100.407 calculate D2E/DX2 analytically ! ! D63 D(9,12,13,16) 105.0369 calculate D2E/DX2 analytically ! ! D64 D(10,12,13,1) -26.166 calculate D2E/DX2 analytically ! ! D65 D(10,12,13,2) -0.016 calculate D2E/DX2 analytically ! ! D66 D(10,12,13,3) -28.9407 calculate D2E/DX2 analytically ! ! D67 D(10,12,13,4) -49.4441 calculate D2E/DX2 analytically ! ! D68 D(10,12,13,15) -129.3211 calculate D2E/DX2 analytically ! ! D69 D(10,12,13,16) 76.1229 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,1) -102.3322 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,2) -76.1823 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,3) -105.107 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,4) -125.6103 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,15) 154.5126 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,16) -0.0434 calculate D2E/DX2 analytically ! ! D76 D(14,12,13,1) 103.1729 calculate D2E/DX2 analytically ! ! D77 D(14,12,13,2) 129.3228 calculate D2E/DX2 analytically ! ! D78 D(14,12,13,3) 100.3981 calculate D2E/DX2 analytically ! ! D79 D(14,12,13,4) 79.8947 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,15) 0.0177 calculate D2E/DX2 analytically ! ! D81 D(14,12,13,16) -154.5383 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100729 3 1 0 0.997882 0.000000 -0.460173 4 6 0 -1.091326 0.452259 -0.716761 5 1 0 -0.952451 0.821738 -1.745454 6 6 0 -2.394284 0.257474 -0.250825 7 1 0 -3.232595 0.481667 -0.929815 8 6 0 -2.637442 -0.394878 0.943023 9 1 0 -3.660853 -0.697189 1.205215 10 1 0 -1.953648 -0.291883 1.799429 11 1 0 -1.910881 -2.592661 1.539498 12 6 0 -1.740471 -2.263398 0.503669 13 6 0 -0.450889 -2.070868 0.042921 14 1 0 -2.547125 -2.503232 -0.204082 15 1 0 -0.231924 -2.157268 -1.031179 16 1 0 0.404257 -2.246318 0.712513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098875 1.852615 0.000000 4 C 1.381766 2.167671 2.152943 0.000000 5 H 2.151517 3.111779 2.476085 1.101821 0.000000 6 C 2.421116 2.761447 3.408358 1.397404 2.152020 7 H 3.397975 3.847699 4.283632 2.152044 2.445399 8 C 2.828660 2.671498 3.916690 2.421363 3.398125 9 H 3.916690 3.728114 4.996338 3.408473 4.283576 10 H 2.672056 2.095261 3.728609 2.761985 3.848213 11 H 3.569792 3.250520 4.379666 3.877359 4.834007 12 C 2.899291 2.916966 3.681105 3.047233 3.898409 13 C 2.119820 2.368703 2.576924 2.711724 3.437589 14 H 3.577103 3.802177 4.347278 3.334234 3.996779 15 H 2.402274 3.041812 2.547994 2.765332 3.147034 16 H 2.391034 2.315185 2.602600 3.400281 4.158753 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.382014 2.151757 0.000000 9 H 2.153052 2.476178 1.098866 0.000000 10 H 2.167832 3.111729 1.100733 1.852542 0.000000 11 H 3.400325 4.158838 2.390382 2.601339 2.315809 12 C 2.711371 3.437542 2.118716 2.575470 2.368821 13 C 3.047006 3.898659 2.898299 3.679917 2.916915 14 H 2.765329 3.147409 2.401908 2.547214 3.042422 15 H 3.334026 3.997284 3.576312 4.346360 3.802149 16 H 3.876703 4.833823 3.568319 4.378091 3.249757 11 12 13 14 15 11 H 0.000000 12 C 1.100180 0.000000 13 C 2.154898 1.382887 0.000000 14 H 1.858191 1.099601 2.154566 0.000000 15 H 3.101104 2.154700 1.099592 2.482728 0.000000 16 H 2.482685 2.154939 1.100187 3.101098 1.858256 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 0.388629 -1.413278 0.512101 2 1 0 0.092779 -1.047391 1.507191 3 1 0 0.280513 -2.497495 0.369590 4 6 0 1.257543 -0.694730 -0.286619 5 1 0 1.847150 -1.216645 -1.057318 6 6 0 1.252898 0.702666 -0.286412 7 1 0 1.839697 1.228742 -1.056456 8 6 0 0.378703 1.415366 0.512215 9 1 0 0.263370 2.498814 0.369577 10 1 0 0.085958 1.047859 1.507631 11 1 0 -2.004817 1.235217 0.529609 12 6 0 -1.458210 0.686981 -0.252091 13 6 0 -1.453960 -0.695899 -0.252014 14 1 0 -1.304794 1.237215 -1.191681 15 1 0 -1.296896 -1.245500 -1.191360 16 1 0 -1.996580 -1.247454 0.530138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765771 3.8580916 2.4538969 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989785369 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654784886 A.U. after 2 cycles Convg = 0.7178D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.72D-07 Max=2.65D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.46D-08 Max=5.58D-07 LinEq1: Iter= 9 NonCon= 0 RMS=9.69D-09 Max=9.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17084 -1.10553 -0.89141 -0.80928 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49733 -0.46893 -0.45569 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32502 -0.32391 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10686 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169254 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890052 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165213 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878547 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890072 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895376 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212075 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.212190 0.000000 0.000000 0.000000 14 H 0.000000 0.892010 0.000000 0.000000 15 H 0.000000 0.000000 0.891972 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169254 2 H 0.109948 3 H 0.102404 4 C -0.165012 5 H 0.121450 6 C -0.165213 7 H 0.121453 8 C -0.169071 9 H 0.102369 10 H 0.109928 11 H 0.104624 12 C -0.212075 13 C -0.212190 14 H 0.107990 15 H 0.108028 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043098 4 C -0.043562 6 C -0.043760 8 C 0.043226 12 C 0.000540 13 C 0.000459 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.033146 2 H 0.044939 3 H 0.067347 4 C -0.168645 5 H 0.101502 6 C -0.169135 7 H 0.101544 8 C -0.032689 9 H 0.067323 10 H 0.044890 11 H 0.064637 12 C -0.129082 13 C -0.129003 14 H 0.052426 15 H 0.052458 16 H 0.064594 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079141 2 H 0.000000 3 H 0.000000 4 C -0.067143 5 H 0.000000 6 C -0.067591 7 H 0.000000 8 C 0.079524 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012019 13 C -0.011950 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0013 Z= 0.1264 Tot= 0.5605 N-N= 1.421989785369D+02 E-N=-2.403652685545D+02 KE=-2.140096930874D+01 Exact polarizability: 66.771 -0.028 74.363 -8.388 -0.030 41.020 Approx polarizability: 55.356 -0.023 63.273 -7.295 -0.027 28.357 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 --- -956.3535 -6.5828 -4.1690 -0.0399 -0.0032 0.0104 Low frequencies --- 2.6770 146.8662 246.6780 ****** 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 -- -956.3535 146.8661 246.6780 Red. masses -- 6.2229 1.9523 4.8573 Frc consts -- 3.3533 0.0248 0.1741 IR Inten -- 5.6025 0.2685 0.3410 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 3 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 5 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.04 -0.09 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 11 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 13 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 14 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.2914 389.4303 422.0394 Red. masses -- 2.8215 2.8249 2.0647 Frc consts -- 0.1233 0.2524 0.2167 IR Inten -- 0.4639 0.0433 2.4924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.08 -0.01 0.07 10 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 11 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 13 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 505.9651 629.5633 685.2788 Red. masses -- 3.5557 2.0819 1.0990 Frc consts -- 0.5363 0.4862 0.3041 IR Inten -- 0.8492 0.5502 1.2943 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 3 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 5 1 -0.25 0.06 -0.25 -0.24 0.02 0.06 -0.03 0.00 0.00 6 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 8 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 11 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 12 6 0.26 -0.03 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 13 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.12 0.29 10 11 12 A A A Frequencies -- 729.4453 816.7447 876.2685 Red. masses -- 1.1439 1.2526 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2682 0.3662 0.3678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 3 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 5 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 11 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 12 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 13 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 14 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1079 923.1800 938.3716 Red. masses -- 1.2162 1.1512 1.0718 Frc consts -- 0.6014 0.5781 0.5561 IR Inten -- 2.4033 29.0959 0.9472 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 1 0.34 -0.20 0.20 -0.25 0.00 -0.09 -0.05 0.00 -0.02 3 1 0.32 -0.04 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 4 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 9 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 11 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.03 0.14 16 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.02 -0.22 16 17 18 A A A Frequencies -- 984.3049 992.4693 1046.3122 Red. masses -- 1.4584 1.2845 1.0831 Frc consts -- 0.8325 0.7454 0.6986 IR Inten -- 4.6383 2.4851 1.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.09 -0.15 3 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 4 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.48 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 9 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 11 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 13 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.4684 1100.4817 1101.0492 Red. masses -- 1.5745 1.2140 1.3519 Frc consts -- 1.0991 0.8662 0.9656 IR Inten -- 0.1040 33.5471 1.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.07 -0.03 0.05 -0.04 0.06 -0.01 2 1 -0.37 -0.22 0.02 -0.38 0.09 -0.13 0.16 -0.17 0.12 3 1 0.20 0.11 -0.36 -0.34 0.04 -0.12 0.31 0.01 -0.04 4 6 0.02 -0.06 -0.08 0.00 0.00 -0.02 0.02 -0.04 -0.02 5 1 0.01 -0.21 0.02 0.01 -0.02 0.00 0.00 -0.15 0.04 6 6 -0.01 -0.06 0.08 0.00 0.02 -0.03 -0.02 -0.03 0.01 7 1 -0.01 -0.21 -0.02 0.01 0.08 0.01 0.00 -0.12 -0.04 8 6 -0.04 0.09 -0.05 0.05 0.00 0.04 0.07 0.06 0.03 9 1 -0.21 0.11 0.36 -0.18 -0.04 -0.13 -0.43 -0.01 -0.01 10 1 0.37 -0.22 -0.02 -0.28 -0.01 -0.07 -0.31 -0.19 -0.17 11 1 0.12 0.04 0.06 -0.25 -0.07 -0.12 -0.34 -0.12 -0.16 12 6 -0.04 -0.01 -0.01 0.03 0.00 0.02 0.09 0.02 0.03 13 6 0.04 -0.01 0.01 0.06 -0.01 0.03 -0.07 0.01 -0.02 14 1 0.19 0.01 0.04 -0.28 -0.10 -0.09 -0.38 -0.07 -0.10 15 1 -0.20 0.01 -0.04 -0.41 0.11 -0.12 0.21 -0.01 0.05 16 1 -0.12 0.04 -0.06 -0.36 0.11 -0.18 0.20 -0.07 0.09 22 23 24 A A A Frequencies -- 1170.5923 1208.3010 1267.9944 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1933 1.0294 1.1076 IR Inten -- 0.0805 0.2400 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 3 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.27 0.56 0.22 8 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 9 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.17 -0.10 11 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 12 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.46 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6527 1370.7637 1392.9907 Red. masses -- 1.1968 1.2476 1.1026 Frc consts -- 1.2921 1.3812 1.2606 IR Inten -- 0.0224 0.4069 0.7298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 2 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 3 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 6 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.04 0.13 0.03 8 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 -0.11 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.02 0.40 10 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 11 1 0.08 0.39 -0.16 -0.02 0.26 -0.17 0.02 0.17 -0.12 12 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 13 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 14 1 -0.07 0.38 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 15 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.26 -0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.5188 1483.9956 1540.7149 Red. masses -- 1.1157 1.8395 3.7994 Frc consts -- 1.2802 2.3868 5.3138 IR Inten -- 0.2943 0.9727 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.03 0.01 2 1 0.08 0.18 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 3 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 4 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 6 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 7 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 8 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 10 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 11 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 13 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.6172 1720.5513 3144.9367 Red. masses -- 6.6527 8.8695 1.0978 Frc consts -- 11.1898 15.4699 6.3974 IR Inten -- 3.8909 0.0626 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.10 -0.15 0.12 0.00 0.01 0.01 2 1 -0.06 0.21 0.09 -0.12 0.18 0.00 0.05 -0.06 -0.17 3 1 0.04 -0.16 -0.16 -0.08 -0.11 0.03 -0.01 -0.09 -0.01 4 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.04 0.06 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.05 -0.06 8 6 0.20 -0.19 -0.20 -0.09 0.14 0.12 0.00 0.01 -0.01 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 10 1 0.06 0.21 -0.09 -0.12 -0.17 -0.01 -0.05 -0.06 0.17 11 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 12 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 13 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.4059 3150.8625 3174.4774 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3920 6.3840 6.5817 IR Inten -- 3.0333 0.7899 7.5912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.16 0.18 0.52 -0.14 0.16 0.46 0.00 -0.01 -0.02 3 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.06 -0.01 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.14 -0.12 -0.18 0.19 -0.17 -0.24 -0.02 0.02 0.03 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.05 -0.04 0.06 8 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 9 1 0.04 -0.31 0.02 -0.04 0.27 -0.02 0.00 0.04 -0.01 10 1 -0.16 -0.18 0.53 0.13 0.15 -0.45 0.00 0.00 0.00 11 1 0.02 -0.02 -0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 14 1 0.00 0.01 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 16 1 0.02 0.03 -0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.7105 3183.5654 3187.4696 Red. masses -- 1.0852 1.0859 1.0507 Frc consts -- 6.4441 6.4844 6.2895 IR Inten -- 12.3917 42.1722 18.3529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 3 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 4 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 0.28 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.05 6 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.33 0.29 -0.43 -0.34 -0.31 0.45 0.04 0.04 -0.05 8 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 0.22 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 10 1 0.08 0.08 -0.26 -0.07 -0.07 0.22 0.02 0.03 -0.06 11 1 0.01 -0.01 -0.02 -0.05 0.05 0.07 -0.19 0.18 0.29 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 14 1 0.00 0.02 -0.04 0.01 0.02 -0.04 0.09 0.28 -0.49 15 1 0.00 0.01 0.01 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.01 0.01 -0.01 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3196.0615 3197.9724 3198.7527 Red. masses -- 1.0518 1.0549 1.0503 Frc consts -- 6.3303 6.3562 6.3320 IR Inten -- 2.6217 4.4511 40.2488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 1 0.08 -0.11 -0.26 0.09 -0.13 -0.29 -0.06 0.08 0.20 3 1 0.05 0.47 0.07 0.06 0.61 0.09 -0.03 -0.34 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 9 1 -0.05 0.46 -0.07 0.07 -0.60 0.09 0.04 -0.37 0.05 10 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 0.06 0.09 -0.21 11 1 0.14 -0.14 -0.21 0.04 -0.03 -0.05 0.19 -0.18 -0.28 12 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 13 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.03 0.01 14 1 -0.05 -0.16 0.28 -0.01 -0.02 0.04 -0.06 -0.20 0.35 15 1 0.05 -0.16 -0.28 -0.01 0.03 0.07 0.06 -0.20 -0.35 16 1 -0.14 -0.14 0.21 0.05 0.05 -0.07 -0.19 -0.18 0.27 ------------------- - 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 -- 412.36362 467.78080 735.45925 X 0.99964 -0.00136 -0.02693 Y 0.00135 1.00000 -0.00010 Z 0.02693 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37658 3.85809 2.45390 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.6 (Joules/Mol) 88.86822 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.31 354.91 391.77 560.30 607.22 (Kelvin) 727.97 905.80 985.96 1049.51 1175.11 1260.75 1318.07 1328.25 1350.11 1416.19 1427.94 1505.41 1566.06 1583.35 1584.16 1684.22 1738.47 1824.36 1947.60 1972.22 2004.20 2007.84 2135.14 2216.74 2430.98 2475.49 4524.86 4531.29 4533.38 4567.36 4567.69 4580.43 4586.05 4598.41 4601.16 4602.29 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112358 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.888 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.927 10.996 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208410D-51 -51.681082 -119.000089 Total V=0 0.288202D+14 13.459697 30.992097 Vib (Bot) 0.528852D-64 -64.276666 -148.002494 Vib (Bot) 1 0.138188D+01 0.140469 0.323441 Vib (Bot) 2 0.792439D+00 -0.101034 -0.232640 Vib (Bot) 3 0.708928D+00 -0.149398 -0.344001 Vib (Bot) 4 0.461198D+00 -0.336113 -0.773929 Vib (Bot) 5 0.415401D+00 -0.381533 -0.878512 Vib (Bot) 6 0.323107D+00 -0.490653 -1.129771 Vib (V=0) 0.731328D+01 0.864112 1.989692 Vib (V=0) 1 0.196955D+01 0.294367 0.677805 Vib (V=0) 2 0.143699D+01 0.157455 0.362554 Vib (V=0) 3 0.136751D+01 0.135932 0.312994 Vib (V=0) 4 0.118022D+01 0.071964 0.165703 Vib (V=0) 5 0.115004D+01 0.060715 0.139800 Vib (V=0) 6 0.109531D+01 0.039538 0.091041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134830D+06 5.129787 11.811771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058505 -0.000072977 0.000036824 2 1 0.000012992 0.000013935 0.000019945 3 1 0.000008774 0.000006001 0.000013673 4 6 -0.000020568 0.000011559 -0.000036000 5 1 -0.000009988 0.000023026 -0.000019637 6 6 -0.000097701 -0.000045842 0.000116744 7 1 0.000003735 -0.000023655 -0.000011867 8 6 0.000027300 0.000065859 -0.000136353 9 1 -0.000022788 0.000022714 0.000019786 10 1 0.000022973 -0.000014984 0.000007940 11 1 -0.000008791 -0.000017883 0.000030031 12 6 0.000001252 0.000023041 -0.000009132 13 6 0.000026622 0.000044854 0.000003736 14 1 -0.000029893 -0.000014097 -0.000015188 15 1 0.000009187 -0.000007763 -0.000018369 16 1 0.000018388 -0.000013790 -0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136353 RMS 0.000038979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092503 RMS 0.000013910 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00070 0.00616 0.00626 0.00689 0.00931 Eigenvalues --- 0.00988 0.01114 0.01271 0.01280 0.01324 Eigenvalues --- 0.01382 0.01946 0.01968 0.02072 0.02205 Eigenvalues --- 0.02517 0.02986 0.03741 0.03993 0.04578 Eigenvalues --- 0.04622 0.05028 0.06775 0.06947 0.08204 Eigenvalues --- 0.09804 0.23991 0.24265 0.26858 0.27177 Eigenvalues --- 0.28149 0.28832 0.29603 0.30071 0.35057 Eigenvalues --- 0.35834 0.36712 0.47439 0.48003 0.68897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 72.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024648 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00001 0.00000 0.00005 0.00005 2.08013 R2 2.07657 0.00000 0.00000 0.00000 0.00000 2.07658 R3 2.61116 0.00008 0.00000 0.00013 0.00013 2.61128 R4 4.00588 -0.00002 0.00000 0.00000 0.00000 4.00588 R5 4.53964 0.00000 0.00000 0.00019 0.00019 4.53983 R6 4.51840 -0.00001 0.00000 0.00024 0.00024 4.51864 R7 4.47620 0.00001 0.00000 0.00045 0.00045 4.47665 R8 4.86968 0.00000 0.00000 0.00031 0.00031 4.86999 R9 2.08214 0.00002 0.00000 0.00005 0.00005 2.08219 R10 2.64071 0.00005 0.00000 0.00014 0.00014 2.64085 R11 5.12442 0.00001 0.00000 -0.00031 -0.00031 5.12411 R12 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R13 2.61163 -0.00009 0.00000 -0.00024 -0.00024 2.61139 R14 5.12375 -0.00003 0.00000 -0.00054 -0.00054 5.12321 R15 2.07656 0.00001 0.00000 0.00006 0.00006 2.07661 R16 2.08008 0.00002 0.00000 0.00008 0.00008 2.08017 R17 4.51717 0.00002 0.00000 0.00025 0.00025 4.51742 R18 4.00379 0.00000 0.00000 0.00000 0.00000 4.00379 R19 4.53895 0.00000 0.00000 0.00001 0.00001 4.53896 R20 4.86693 0.00002 0.00000 0.00091 0.00091 4.86784 R21 4.47642 -0.00001 0.00000 -0.00052 -0.00052 4.47590 R22 2.07904 0.00002 0.00000 0.00010 0.00010 2.07914 R23 2.61328 0.00005 0.00000 0.00005 0.00005 2.61332 R24 2.07795 0.00003 0.00000 0.00009 0.00009 2.07803 R25 2.07793 0.00001 0.00000 0.00006 0.00006 2.07799 R26 2.07905 0.00002 0.00000 0.00003 0.00003 2.07908 A1 2.00288 -0.00001 0.00000 -0.00020 -0.00020 2.00268 A2 2.11616 -0.00001 0.00000 0.00006 0.00006 2.11622 A3 2.01446 0.00001 0.00000 0.00024 0.00024 2.01470 A4 1.26821 0.00001 0.00000 0.00034 0.00034 1.26855 A5 2.09438 0.00001 0.00000 0.00006 0.00006 2.09444 A6 1.47858 0.00000 0.00000 0.00028 0.00028 1.47886 A7 1.54205 0.00000 0.00000 0.00000 0.00000 1.54205 A8 1.56580 -0.00001 0.00000 -0.00028 -0.00028 1.56553 A9 2.20882 0.00000 0.00000 -0.00019 -0.00019 2.20863 A10 0.79621 0.00001 0.00000 -0.00006 -0.00006 0.79615 A11 2.08807 0.00000 0.00000 0.00014 0.00014 2.08820 A12 2.11512 0.00000 0.00000 -0.00003 -0.00003 2.11509 A13 2.06640 -0.00001 0.00000 -0.00007 -0.00007 2.06633 A14 2.14575 0.00001 0.00000 0.00013 0.00013 2.14589 A15 1.56790 0.00001 0.00000 -0.00006 -0.00006 1.56785 A16 2.06641 0.00000 0.00000 -0.00005 -0.00005 2.06636 A17 2.11517 -0.00001 0.00000 -0.00013 -0.00013 2.11504 A18 1.56834 -0.00001 0.00000 0.00004 0.00004 1.56837 A19 2.08807 0.00000 0.00000 0.00013 0.00013 2.08820 A20 2.14613 0.00000 0.00000 -0.00051 -0.00051 2.14563 A21 2.09421 0.00000 0.00000 0.00011 0.00011 2.09432 A22 2.11605 0.00001 0.00000 0.00003 0.00003 2.11608 A23 2.20940 0.00002 0.00000 -0.00018 -0.00018 2.20922 A24 1.56596 0.00001 0.00000 -0.00023 -0.00023 1.56573 A25 2.00277 -0.00001 0.00000 -0.00016 -0.00016 2.00261 A26 1.54139 0.00000 0.00000 0.00029 0.00029 1.54168 A27 1.47815 0.00000 0.00000 0.00060 0.00060 1.47875 A28 1.26932 -0.00001 0.00000 -0.00017 -0.00017 1.26915 A29 2.01567 0.00000 0.00000 -0.00026 -0.00026 2.01541 A30 0.79636 0.00001 0.00000 -0.00002 -0.00002 0.79634 A31 0.83739 -0.00002 0.00000 -0.00003 -0.00003 0.83737 A32 0.87201 -0.00001 0.00000 0.00008 0.00008 0.87209 A33 2.09774 -0.00001 0.00000 0.00015 0.00015 2.09789 A34 1.57351 0.00002 0.00000 0.00005 0.00005 1.57356 A35 1.41697 -0.00001 0.00000 -0.00008 -0.00008 1.41689 A36 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A37 0.76377 0.00000 0.00000 -0.00008 -0.00008 0.76369 A38 1.37968 0.00000 0.00000 -0.00002 -0.00002 1.37965 A39 2.34819 0.00000 0.00000 -0.00011 -0.00011 2.34808 A40 1.32943 0.00000 0.00000 0.00018 0.00018 1.32960 A41 1.28714 0.00000 0.00000 0.00017 0.00017 1.28731 A42 1.72167 -0.00001 0.00000 -0.00014 -0.00014 1.72153 A43 2.05735 0.00000 0.00000 0.00008 0.00008 2.05743 A44 2.09416 -0.00001 0.00000 0.00000 0.00000 2.09417 A45 2.01207 0.00000 0.00000 -0.00013 -0.00013 2.01194 A46 2.09441 0.00001 0.00000 0.00008 0.00008 2.09448 A47 1.91889 0.00000 0.00000 -0.00008 -0.00008 1.91881 A48 0.76352 0.00000 0.00000 -0.00010 -0.00010 0.76341 A49 0.87187 0.00001 0.00000 0.00006 0.00006 0.87193 A50 1.72181 0.00000 0.00000 -0.00012 -0.00012 1.72168 A51 2.05671 0.00001 0.00000 0.00007 0.00007 2.05678 A52 1.28666 0.00000 0.00000 0.00025 0.00025 1.28691 A53 0.83707 0.00002 0.00000 0.00005 0.00005 0.83711 A54 2.34788 0.00000 0.00000 -0.00011 -0.00011 2.34777 A55 1.32893 0.00000 0.00000 0.00022 0.00022 1.32915 A56 1.37962 0.00000 0.00000 -0.00004 -0.00004 1.37958 A57 1.57344 -0.00002 0.00000 -0.00003 -0.00003 1.57341 A58 1.41667 0.00001 0.00000 -0.00007 -0.00007 1.41661 A59 2.09723 0.00001 0.00000 0.00023 0.00023 2.09746 A60 2.09464 0.00000 0.00000 -0.00001 -0.00001 2.09463 A61 2.09422 0.00001 0.00000 0.00009 0.00009 2.09431 A62 2.01218 -0.00001 0.00000 -0.00014 -0.00014 2.01204 D1 2.71702 -0.00001 0.00000 -0.00029 -0.00029 2.71673 D2 -0.60383 0.00000 0.00000 -0.00009 -0.00009 -0.60392 D3 -0.01149 0.00000 0.00000 -0.00001 -0.00001 -0.01150 D4 2.95085 0.00001 0.00000 0.00019 0.00019 2.95104 D5 -1.47286 0.00000 0.00000 -0.00017 -0.00017 -1.47302 D6 1.48948 0.00001 0.00000 0.00003 0.00003 1.48951 D7 -1.97940 -0.00001 0.00000 0.00012 0.00012 -1.97929 D8 0.98294 0.00000 0.00000 0.00031 0.00031 0.98325 D9 -2.96537 0.00000 0.00000 0.00058 0.00058 -2.96479 D10 -0.00049 0.00000 0.00000 0.00031 0.00031 -0.00018 D11 -0.72937 0.00000 0.00000 -0.00003 -0.00003 -0.72940 D12 -0.00087 0.00001 0.00000 0.00080 0.00080 -0.00007 D13 2.96401 0.00001 0.00000 0.00053 0.00053 2.96454 D14 2.23513 0.00000 0.00000 0.00018 0.00018 2.23531 D15 -2.23610 0.00000 0.00000 0.00070 0.00070 -2.23539 D16 0.72878 0.00000 0.00000 0.00043 0.00043 0.72922 D17 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D18 2.34606 -0.00001 0.00000 0.00004 0.00004 2.34610 D19 1.31373 0.00001 0.00000 0.00024 0.00024 1.31397 D20 -2.17079 0.00001 0.00000 -0.00011 -0.00011 -2.17090 D21 -0.06968 0.00001 0.00000 -0.00011 -0.00011 -0.06979 D22 1.92328 0.00000 0.00000 -0.00029 -0.00029 1.92299 D23 -1.76613 -0.00001 0.00000 -0.00003 -0.00003 -1.76617 D24 -2.79847 0.00001 0.00000 0.00017 0.00017 -2.79830 D25 0.00020 0.00001 0.00000 -0.00018 -0.00018 0.00002 D26 2.10131 0.00001 0.00000 -0.00018 -0.00018 2.10113 D27 -2.18891 0.00000 0.00000 -0.00037 -0.00037 -2.18928 D28 -2.95050 -0.00002 0.00000 -0.00097 -0.00097 -2.95147 D29 0.60534 0.00000 0.00000 -0.00089 -0.00089 0.60444 D30 -0.98325 -0.00001 0.00000 -0.00057 -0.00057 -0.98382 D31 -1.48953 -0.00001 0.00000 -0.00042 -0.00042 -1.48995 D32 0.01222 -0.00002 0.00000 -0.00127 -0.00127 0.01096 D33 -2.71513 -0.00001 0.00000 -0.00119 -0.00119 -2.71631 D34 1.97947 -0.00001 0.00000 -0.00087 -0.00087 1.97861 D35 1.47319 -0.00001 0.00000 -0.00072 -0.00072 1.47248 D36 2.79873 0.00000 0.00000 -0.00056 -0.00056 2.79817 D37 1.76627 -0.00002 0.00000 -0.00042 -0.00042 1.76585 D38 2.18951 0.00001 0.00000 -0.00008 -0.00008 2.18943 D39 0.00020 0.00001 0.00000 -0.00018 -0.00018 0.00002 D40 -2.10063 0.00000 0.00000 -0.00026 -0.00026 -2.10089 D41 -1.31294 0.00000 0.00000 -0.00083 -0.00083 -1.31376 D42 -2.34540 -0.00002 0.00000 -0.00068 -0.00068 -2.34609 D43 -1.92216 0.00001 0.00000 -0.00034 -0.00034 -1.92250 D44 2.17172 0.00001 0.00000 -0.00044 -0.00044 2.17127 D45 0.07088 0.00000 0.00000 -0.00052 -0.00052 0.07036 D46 0.40618 0.00000 0.00000 0.00024 0.00024 0.40642 D47 0.86258 0.00001 0.00000 0.00016 0.00016 0.86274 D48 0.35775 0.00000 0.00000 0.00043 0.00043 0.35818 D49 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D50 -1.39422 0.00000 0.00000 0.00019 0.00019 -1.39403 D51 2.19145 0.00000 0.00000 0.00039 0.00039 2.19184 D52 -0.00036 0.00001 0.00000 0.00016 0.00016 -0.00021 D53 0.45604 0.00001 0.00000 0.00008 0.00008 0.45612 D54 -0.04879 0.00001 0.00000 0.00035 0.00035 -0.04844 D55 -0.40664 0.00000 0.00000 0.00001 0.00001 -0.40664 D56 -1.80076 0.00001 0.00000 0.00010 0.00010 -1.80066 D57 1.78491 0.00001 0.00000 0.00030 0.00030 1.78522 D58 0.04796 0.00000 0.00000 -0.00011 -0.00011 0.04785 D59 0.50437 0.00000 0.00000 -0.00019 -0.00019 0.50418 D60 -0.00047 -0.00001 0.00000 0.00008 0.00008 -0.00038 D61 -0.35832 -0.00001 0.00000 -0.00026 -0.00026 -0.35858 D62 -1.75243 -0.00001 0.00000 -0.00016 -0.00016 -1.75260 D63 1.83324 0.00000 0.00000 0.00004 0.00004 1.83328 D64 -0.45668 0.00001 0.00000 0.00013 0.00013 -0.45655 D65 -0.00028 0.00001 0.00000 0.00006 0.00006 -0.00022 D66 -0.50511 0.00000 0.00000 0.00033 0.00033 -0.50478 D67 -0.86296 0.00000 0.00000 -0.00001 -0.00001 -0.86298 D68 -2.25708 0.00000 0.00000 0.00008 0.00008 -2.25700 D69 1.32859 0.00001 0.00000 0.00028 0.00028 1.32888 D70 -1.78603 0.00001 0.00000 0.00002 0.00002 -1.78602 D71 -1.32963 0.00001 0.00000 -0.00006 -0.00006 -1.32969 D72 -1.83446 0.00000 0.00000 0.00021 0.00021 -1.83425 D73 -2.19231 0.00000 0.00000 -0.00013 -0.00013 -2.19244 D74 2.69675 0.00000 0.00000 -0.00003 -0.00003 2.69672 D75 -0.00076 0.00001 0.00000 0.00017 0.00017 -0.00059 D76 1.80071 0.00001 0.00000 0.00017 0.00017 1.80087 D77 2.25711 0.00001 0.00000 0.00009 0.00009 2.25720 D78 1.75228 0.00000 0.00000 0.00036 0.00036 1.75264 D79 1.39443 0.00000 0.00000 0.00002 0.00002 1.39445 D80 0.00031 0.00000 0.00000 0.00012 0.00012 0.00042 D81 -2.69720 0.00001 0.00000 0.00032 0.00032 -2.69689 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.096694D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0001 ! ! R4 R(1,13) 2.1198 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4023 -DE/DX = 0.0 ! ! R6 R(1,16) 2.391 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3687 -DE/DX = 0.0 ! ! R8 R(3,13) 2.5769 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3974 -DE/DX = 0.0001 ! ! R11 R(4,13) 2.7117 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.7114 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3904 -DE/DX = 0.0 ! ! R18 R(8,12) 2.1187 -DE/DX = 0.0 ! ! R19 R(8,14) 2.4019 -DE/DX = 0.0 ! ! R20 R(9,12) 2.5755 -DE/DX = 0.0 ! ! R21 R(10,12) 2.3688 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3829 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7568 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.247 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.42 -DE/DX = 0.0 ! ! A4 A(2,1,16) 72.6629 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9994 -DE/DX = 0.0 ! ! A6 A(3,1,15) 84.7164 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.3529 -DE/DX = 0.0 ! ! A8 A(4,1,15) 89.714 -DE/DX = 0.0 ! ! A9 A(4,1,16) 126.5559 -DE/DX = 0.0 ! ! A10 A(15,1,16) 45.6193 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6374 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1877 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3961 -DE/DX = 0.0 ! ! A14 A(5,4,13) 122.9426 -DE/DX = 0.0 ! ! A15 A(6,4,13) 89.8342 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3967 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1903 -DE/DX = 0.0 ! ! A18 A(4,6,12) 89.8591 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6375 -DE/DX = 0.0 ! ! A20 A(7,6,12) 122.9644 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.9894 -DE/DX = 0.0 ! ! A22 A(6,8,10) 121.2406 -DE/DX = 0.0 ! ! A23 A(6,8,11) 126.5894 -DE/DX = 0.0 ! ! A24 A(6,8,14) 89.7231 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7501 -DE/DX = 0.0 ! ! A26 A(9,8,11) 88.3151 -DE/DX = 0.0 ! ! A27 A(9,8,14) 84.6916 -DE/DX = 0.0 ! ! A28 A(10,8,11) 72.7265 -DE/DX = 0.0 ! ! A29 A(10,8,14) 115.4896 -DE/DX = 0.0 ! ! A30 A(11,8,14) 45.6279 -DE/DX = 0.0 ! ! A31 A(6,12,9) 47.979 -DE/DX = 0.0 ! ! A32 A(6,12,10) 49.9626 -DE/DX = 0.0 ! ! A33 A(6,12,11) 120.1919 -DE/DX = 0.0 ! ! A34 A(6,12,13) 90.1554 -DE/DX = 0.0 ! ! A35 A(6,12,14) 81.1866 -DE/DX = 0.0 ! ! A36 A(8,12,13) 109.9439 -DE/DX = 0.0 ! ! A37 A(9,12,10) 43.7608 -DE/DX = 0.0 ! ! A38 A(9,12,11) 79.0497 -DE/DX = 0.0 ! ! A39 A(9,12,13) 134.5414 -DE/DX = 0.0 ! ! A40 A(9,12,14) 76.1706 -DE/DX = 0.0 ! ! A41 A(10,12,11) 73.7478 -DE/DX = 0.0 ! ! A42 A(10,12,13) 98.6443 -DE/DX = 0.0 ! ! A43 A(10,12,14) 117.8778 -DE/DX = 0.0 ! ! A44 A(11,12,13) 119.9867 -DE/DX = 0.0 ! ! A45 A(11,12,14) 115.2831 -DE/DX = 0.0 ! ! A46 A(13,12,14) 120.0007 -DE/DX = 0.0 ! ! A47 A(1,13,12) 109.9442 -DE/DX = 0.0 ! ! A48 A(2,13,3) 43.7464 -DE/DX = 0.0 ! ! A49 A(2,13,4) 49.9545 -DE/DX = 0.0 ! ! A50 A(2,13,12) 98.6523 -DE/DX = 0.0 ! ! A51 A(2,13,15) 117.8406 -DE/DX = 0.0 ! ! A52 A(2,13,16) 73.7202 -DE/DX = 0.0 ! ! A53 A(3,13,4) 47.9604 -DE/DX = 0.0 ! ! A54 A(3,13,12) 134.5238 -DE/DX = 0.0 ! ! A55 A(3,13,15) 76.1421 -DE/DX = 0.0 ! ! A56 A(3,13,16) 79.0464 -DE/DX = 0.0 ! ! A57 A(4,13,12) 90.1513 -DE/DX = 0.0 ! ! A58 A(4,13,15) 81.1694 -DE/DX = 0.0 ! ! A59 A(4,13,16) 120.1626 -DE/DX = 0.0 ! ! A60 A(12,13,15) 120.014 -DE/DX = 0.0 ! ! A61 A(12,13,16) 119.9901 -DE/DX = 0.0 ! ! A62 A(15,13,16) 115.2897 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6737 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.5968 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6584 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0712 -DE/DX = 0.0 ! ! D5 D(15,1,4,5) -84.3884 -DE/DX = 0.0 ! ! D6 D(15,1,4,6) 85.3412 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -113.4115 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) 56.318 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -169.9032 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.028 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -41.79 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0496 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 169.8255 -DE/DX = 0.0 ! ! D14 D(5,4,6,12) 128.0635 -DE/DX = 0.0 ! ! D15 D(13,4,6,7) -128.119 -DE/DX = 0.0 ! ! D16 D(13,4,6,8) 41.7561 -DE/DX = 0.0 ! ! D17 D(13,4,6,12) -0.0059 -DE/DX = 0.0 ! ! D18 D(5,4,13,2) 134.4193 -DE/DX = 0.0 ! ! D19 D(5,4,13,3) 75.271 -DE/DX = 0.0 ! ! D20 D(5,4,13,12) -124.3772 -DE/DX = 0.0 ! ! D21 D(5,4,13,15) -3.9925 -DE/DX = 0.0 ! ! D22 D(5,4,13,16) 110.1959 -DE/DX = 0.0 ! ! D23 D(6,4,13,2) -101.192 -DE/DX = 0.0 ! ! D24 D(6,4,13,3) -160.3403 -DE/DX = 0.0 ! ! D25 D(6,4,13,12) 0.0115 -DE/DX = 0.0 ! ! D26 D(6,4,13,15) 120.3962 -DE/DX = 0.0 ! ! D27 D(6,4,13,16) -125.4154 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -169.0511 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 34.6832 -DE/DX = 0.0 ! ! D30 D(4,6,8,11) -56.336 -DE/DX = 0.0 ! ! D31 D(4,6,8,14) -85.3437 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 0.7004 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -155.5653 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 113.4154 -DE/DX = 0.0 ! ! D35 D(7,6,8,14) 84.4077 -DE/DX = 0.0 ! ! D36 D(4,6,12,9) 160.3557 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) 101.1996 -DE/DX = 0.0 ! ! D38 D(4,6,12,11) 125.4494 -DE/DX = 0.0 ! ! D39 D(4,6,12,13) 0.0115 -DE/DX = 0.0 ! ! D40 D(4,6,12,14) -120.3574 -DE/DX = 0.0 ! ! D41 D(7,6,12,9) -75.2257 -DE/DX = 0.0 ! ! D42 D(7,6,12,10) -134.3817 -DE/DX = 0.0 ! ! D43 D(7,6,12,11) -110.1319 -DE/DX = 0.0 ! ! D44 D(7,6,12,13) 124.4302 -DE/DX = 0.0 ! ! D45 D(7,6,12,14) 4.0612 -DE/DX = 0.0 ! ! D46 D(6,12,13,1) 23.2722 -DE/DX = 0.0 ! ! D47 D(6,12,13,2) 49.4221 -DE/DX = 0.0 ! ! D48 D(6,12,13,3) 20.4974 -DE/DX = 0.0 ! ! D49 D(6,12,13,4) -0.0059 -DE/DX = 0.0 ! ! D50 D(6,12,13,15) -79.8829 -DE/DX = 0.0 ! ! D51 D(6,12,13,16) 125.561 -DE/DX = 0.0 ! ! D52 D(8,12,13,1) -0.0208 -DE/DX = 0.0 ! ! D53 D(8,12,13,2) 26.1291 -DE/DX = 0.0 ! ! D54 D(8,12,13,3) -2.7956 -DE/DX = 0.0 ! ! D55 D(8,12,13,4) -23.2989 -DE/DX = 0.0 ! ! D56 D(8,12,13,15) -103.1759 -DE/DX = 0.0 ! ! D57 D(8,12,13,16) 102.268 -DE/DX = 0.0 ! ! D58 D(9,12,13,1) 2.7481 -DE/DX = 0.0 ! ! D59 D(9,12,13,2) 28.8981 -DE/DX = 0.0 ! ! D60 D(9,12,13,3) -0.0267 -DE/DX = 0.0 ! ! D61 D(9,12,13,4) -20.53 -DE/DX = 0.0 ! ! D62 D(9,12,13,15) -100.407 -DE/DX = 0.0 ! ! D63 D(9,12,13,16) 105.0369 -DE/DX = 0.0 ! ! D64 D(10,12,13,1) -26.166 -DE/DX = 0.0 ! ! D65 D(10,12,13,2) -0.016 -DE/DX = 0.0 ! ! D66 D(10,12,13,3) -28.9407 -DE/DX = 0.0 ! ! D67 D(10,12,13,4) -49.4441 -DE/DX = 0.0 ! ! D68 D(10,12,13,15) -129.3211 -DE/DX = 0.0 ! ! D69 D(10,12,13,16) 76.1229 -DE/DX = 0.0 ! ! D70 D(11,12,13,1) -102.3322 -DE/DX = 0.0 ! ! D71 D(11,12,13,2) -76.1823 -DE/DX = 0.0 ! ! D72 D(11,12,13,3) -105.107 -DE/DX = 0.0 ! ! D73 D(11,12,13,4) -125.6103 -DE/DX = 0.0 ! ! D74 D(11,12,13,15) 154.5126 -DE/DX = 0.0 ! ! D75 D(11,12,13,16) -0.0434 -DE/DX = 0.0 ! ! D76 D(14,12,13,1) 103.1729 -DE/DX = 0.0 ! ! D77 D(14,12,13,2) 129.3228 -DE/DX = 0.0 ! ! D78 D(14,12,13,3) 100.3981 -DE/DX = 0.0 ! ! D79 D(14,12,13,4) 79.8947 -DE/DX = 0.0 ! ! D80 D(14,12,13,15) 0.0177 -DE/DX = 0.0 ! ! 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LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 12:24:11 2011.