Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34474/Gau-11485.inp -scrdir=/home/scan-user-1/run/34474/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 11486. 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 14-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4893058.cx1/rwf ------------------------------------------------------------------ # opt=(calcfc,ts,modredundant,noeigen) freq ram1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=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=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=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; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- DA1OptTS1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 4 B5 3 A4 1 D3 0 H 3 B6 1 A5 2 D4 0 H 2 B7 1 A6 4 D5 0 C 3 B8 1 A7 2 D6 0 H 9 B9 3 A8 1 D7 0 H 9 B10 3 A9 1 D8 0 C 9 B11 3 A10 1 D9 0 H 12 B12 9 A11 3 D10 0 H 12 B13 9 A12 3 D11 0 H 3 B14 1 A13 2 D12 0 H 2 B15 1 A14 4 D13 0 Variables: B1 1.35905 B2 2.432 B3 1.35902 B4 1.10227 B5 1.10226 B6 1.0986 B7 1.0986 B8 2.2 B9 1.0996 B10 1.09915 B11 1.3575 B12 1.0996 B13 1.09915 B14 1.10009 B15 1.1001 A1 93.60214 A2 29.77017 A3 120.27461 A4 120.25889 A5 149.90965 A6 120.95919 A7 82.77875 A8 86.5521 A9 86.4338 A10 109.96354 A11 121.38459 A12 121.30726 A13 95.2802 A14 122.51803 D1 179.96028 D2 -169.8914 D3 169.66589 D4 -161.97057 D5 169.60367 D6 -60.63748 D7 148.31699 D8 -95.99546 D9 26.09807 D10 98.42238 D11 -98.25128 D12 22.18484 D13 -26.4652 The following ModRedundant input section has been read: B 2 12 B 3 9 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3591 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4226 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7348 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.7124 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3996 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3973 calculate D2E/DX2 analytically ! ! R10 R(2,16) 1.1001 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.359 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.3996 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.3974 calculate D2E/DX2 analytically ! ! R16 R(3,15) 1.1001 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.1023 calculate D2E/DX2 analytically ! ! R18 R(4,9) 2.7351 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.7126 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.6543 calculate D2E/DX2 analytically ! ! R21 R(8,12) 2.6543 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0992 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.3575 calculate D2E/DX2 analytically ! ! R25 R(9,15) 2.3471 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.0996 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.0992 calculate D2E/DX2 analytically ! ! R28 R(12,16) 2.3471 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.9186 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2746 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.0721 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 89.3341 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 101.475 calculate D2E/DX2 analytically ! ! A6 A(5,1,12) 122.0094 calculate D2E/DX2 analytically ! ! A7 A(5,1,14) 98.7314 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.9592 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 124.6693 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 122.518 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 88.425 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 85.3805 calculate D2E/DX2 analytically ! ! A13 A(8,2,16) 114.7275 calculate D2E/DX2 analytically ! ! A14 A(13,2,14) 45.5761 calculate D2E/DX2 analytically ! ! A15 A(13,2,16) 67.7629 calculate D2E/DX2 analytically ! ! A16 A(14,2,16) 110.186 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 120.9563 calculate D2E/DX2 analytically ! ! A18 A(4,3,10) 124.6845 calculate D2E/DX2 analytically ! ! A19 A(4,3,15) 122.5181 calculate D2E/DX2 analytically ! ! A20 A(7,3,10) 88.4208 calculate D2E/DX2 analytically ! ! A21 A(7,3,11) 85.3804 calculate D2E/DX2 analytically ! ! A22 A(7,3,15) 114.7273 calculate D2E/DX2 analytically ! ! A23 A(10,3,11) 45.5761 calculate D2E/DX2 analytically ! ! A24 A(10,3,15) 67.7626 calculate D2E/DX2 analytically ! ! A25 A(11,3,15) 110.1841 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 121.9133 calculate D2E/DX2 analytically ! ! A27 A(1,4,6) 117.0599 calculate D2E/DX2 analytically ! ! A28 A(1,4,9) 89.3028 calculate D2E/DX2 analytically ! ! A29 A(1,4,11) 101.4321 calculate D2E/DX2 analytically ! ! A30 A(3,4,6) 120.2589 calculate D2E/DX2 analytically ! ! A31 A(6,4,9) 121.8761 calculate D2E/DX2 analytically ! ! A32 A(6,4,11) 98.6003 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 109.9635 calculate D2E/DX2 analytically ! ! A34 A(4,9,7) 46.8172 calculate D2E/DX2 analytically ! ! A35 A(4,9,10) 115.8959 calculate D2E/DX2 analytically ! ! A36 A(4,9,12) 90.6872 calculate D2E/DX2 analytically ! ! A37 A(4,9,15) 49.5781 calculate D2E/DX2 analytically ! ! A38 A(7,9,10) 75.774 calculate D2E/DX2 analytically ! ! A39 A(7,9,11) 72.8221 calculate D2E/DX2 analytically ! ! A40 A(7,9,12) 133.7774 calculate D2E/DX2 analytically ! ! A41 A(7,9,15) 42.9099 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 115.347 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 121.3822 calculate D2E/DX2 analytically ! ! A44 A(10,9,15) 70.2106 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 121.3086 calculate D2E/DX2 analytically ! ! A46 A(11,9,15) 113.5388 calculate D2E/DX2 analytically ! ! A47 A(12,9,15) 98.799 calculate D2E/DX2 analytically ! ! A48 A(1,12,8) 46.8211 calculate D2E/DX2 analytically ! ! A49 A(1,12,9) 90.676 calculate D2E/DX2 analytically ! ! A50 A(1,12,13) 115.9017 calculate D2E/DX2 analytically ! ! A51 A(1,12,16) 49.5824 calculate D2E/DX2 analytically ! ! A52 A(2,12,9) 109.9576 calculate D2E/DX2 analytically ! ! A53 A(8,12,9) 133.7707 calculate D2E/DX2 analytically ! ! A54 A(8,12,13) 75.7772 calculate D2E/DX2 analytically ! ! A55 A(8,12,14) 72.8203 calculate D2E/DX2 analytically ! ! A56 A(8,12,16) 42.9094 calculate D2E/DX2 analytically ! ! A57 A(9,12,13) 121.3846 calculate D2E/DX2 analytically ! ! A58 A(9,12,14) 121.3073 calculate D2E/DX2 analytically ! ! A59 A(9,12,16) 98.7967 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 115.3476 calculate D2E/DX2 analytically ! ! A61 A(13,12,16) 70.2098 calculate D2E/DX2 analytically ! ! A62 A(14,12,16) 113.5376 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.6037 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 57.5215 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -26.4652 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.2877 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -112.3699 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 163.6434 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0467 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.0265 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,9) -44.0944 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,11) -64.0869 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 170.1522 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.1723 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,9) 126.1044 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,11) 106.112 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,3) 44.0391 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,6) -125.9407 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,9) -0.0086 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,11) -20.001 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,3) 64.0283 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) -105.9515 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,9) 19.9806 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,11) -0.0119 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,8) -159.6421 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,9) 0.0173 calculate D2E/DX2 analytically ! ! D25 D(4,1,12,13) -125.765 calculate D2E/DX2 analytically ! ! D26 D(4,1,12,16) -100.9842 calculate D2E/DX2 analytically ! ! D27 D(5,1,12,8) 78.3873 calculate D2E/DX2 analytically ! ! D28 D(5,1,12,9) -121.9533 calculate D2E/DX2 analytically ! ! D29 D(5,1,12,13) 112.2644 calculate D2E/DX2 analytically ! ! D30 D(5,1,12,16) 137.0452 calculate D2E/DX2 analytically ! ! D31 D(12,2,14,1) 111.1313 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,1) -169.5525 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,6) 0.1134 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) -57.4654 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,6) 112.2005 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,1) 26.5295 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,6) -163.8046 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 159.6757 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) 125.8015 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,12) 0.0173 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,15) 101.0129 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,7) -78.4416 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -112.3157 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,12) 121.9001 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,15) -137.1044 calculate D2E/DX2 analytically ! ! D46 D(9,4,11,3) 60.3172 calculate D2E/DX2 analytically ! ! D47 D(3,9,12,1) -22.8379 calculate D2E/DX2 analytically ! ! D48 D(3,9,12,2) -0.0073 calculate D2E/DX2 analytically ! ! D49 D(3,9,12,8) -2.2882 calculate D2E/DX2 analytically ! ! D50 D(3,9,12,13) 98.4224 calculate D2E/DX2 analytically ! ! D51 D(3,9,12,14) -98.2513 calculate D2E/DX2 analytically ! ! D52 D(3,9,12,16) 26.2962 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,1) -0.009 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,2) 22.8217 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,8) 20.5407 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,13) 121.2513 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,14) -75.4224 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,16) 49.1251 calculate D2E/DX2 analytically ! ! D59 D(7,9,12,1) -20.5609 calculate D2E/DX2 analytically ! ! D60 D(7,9,12,2) 2.2698 calculate D2E/DX2 analytically ! ! D61 D(7,9,12,8) -0.0112 calculate D2E/DX2 analytically ! ! D62 D(7,9,12,13) 100.6994 calculate D2E/DX2 analytically ! ! D63 D(7,9,12,14) -95.9742 calculate D2E/DX2 analytically ! ! D64 D(7,9,12,16) 28.5732 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,1) -121.2693 calculate D2E/DX2 analytically ! ! D66 D(10,9,12,2) -98.4386 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,8) -100.7195 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.009 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 163.3174 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,16) -72.1351 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,1) 75.4111 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,2) 98.2418 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,8) 95.9608 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -163.3286 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -0.0022 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,16) 124.5452 calculate D2E/DX2 analytically ! ! D77 D(15,9,12,1) -49.1407 calculate D2E/DX2 analytically ! ! D78 D(15,9,12,2) -26.31 calculate D2E/DX2 analytically ! ! D79 D(15,9,12,8) -28.5909 calculate D2E/DX2 analytically ! ! D80 D(15,9,12,13) 72.1197 calculate D2E/DX2 analytically ! ! D81 D(15,9,12,14) -124.554 calculate D2E/DX2 analytically ! ! D82 D(15,9,12,16) -0.0065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359055 3 6 0 2.427194 0.000000 -0.152797 4 6 0 1.207472 -0.000468 -0.752130 5 1 0 -0.937101 0.167443 -0.555705 6 1 0 1.122019 0.169570 -1.837840 7 1 0 3.342958 0.170476 -0.735238 8 1 0 -0.926559 0.170365 1.924207 9 6 0 2.218435 1.902168 0.932641 10 1 0 3.184683 1.664646 1.400686 11 1 0 2.279076 2.390573 -0.050171 12 6 0 1.066251 1.902154 1.650466 13 1 0 1.060422 1.664482 2.724057 14 1 0 0.157346 2.390584 1.271704 15 1 0 2.591960 -0.413628 0.853170 16 1 0 0.830255 -0.413722 1.950428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359055 0.000000 3 C 2.431999 2.859540 0.000000 4 C 1.422564 2.432095 1.359015 0.000000 5 H 1.102272 2.138340 3.392470 2.160085 0.000000 6 H 2.159940 3.392318 2.138131 1.102262 2.425666 7 H 3.427098 3.948479 1.098600 2.142384 4.283824 8 H 2.142454 1.098605 3.948497 3.427251 2.479936 9 C 3.067494 2.953223 2.200000 2.735054 3.896390 10 H 3.856834 3.593742 2.399613 3.364013 4.801894 11 H 3.303262 3.590953 2.397355 2.712593 3.942292 12 C 2.734798 2.200000 2.953322 3.067960 3.448163 13 H 3.363850 2.399631 3.593725 3.857144 4.121658 14 H 2.712357 2.397348 3.591143 3.303906 3.078895 15 H 2.759936 2.673063 1.100094 2.159745 3.844066 16 H 2.159782 1.100096 2.673001 2.759871 3.121218 6 7 8 9 10 6 H 0.000000 7 H 2.479577 0.000000 8 H 4.283652 5.030052 0.000000 9 C 3.446678 2.654266 3.724692 0.000000 10 H 4.120422 2.611468 4.405594 1.099599 0.000000 11 H 3.076913 2.555386 4.370765 1.099152 1.857977 12 C 3.895284 3.724739 2.654302 1.357498 2.146288 13 H 4.800986 4.405536 2.611559 2.146313 2.502758 14 H 3.941162 4.370906 2.555383 2.145134 3.115829 15 H 3.121279 1.851544 3.723996 2.347073 2.229420 16 H 3.843999 3.723944 1.851551 2.885530 3.188284 11 12 13 14 15 11 H 0.000000 12 C 2.145148 0.000000 13 H 3.115873 1.099600 0.000000 14 H 2.499818 1.099151 1.857983 0.000000 15 H 2.962679 2.885535 3.188161 3.737128 0.000000 16 H 3.737050 2.347115 2.229442 2.962702 2.075471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242325 0.711595 -0.294724 2 6 0 -0.425658 1.429905 0.520208 3 6 0 -0.426519 -1.429635 0.520270 4 6 0 -1.243096 -0.710969 -0.294374 5 1 0 -1.808381 1.213361 -1.096481 6 1 0 -1.807338 -1.212304 -1.097664 7 1 0 -0.313639 -2.514916 0.392425 8 1 0 -0.312175 2.515135 0.392422 9 6 0 1.491463 -0.679157 -0.253119 10 1 0 1.966234 -1.251982 0.556561 11 1 0 1.268595 -1.250199 -1.165466 12 6 0 1.491952 0.678341 -0.253047 13 1 0 1.966999 1.250776 0.556749 14 1 0 1.269529 1.249619 -1.165353 15 1 0 -0.052621 -1.037721 1.477772 16 1 0 -0.052107 1.037749 1.477749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3201719 3.7936166 2.4164643 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 141.9665356129 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) = 0.107454168163 A.U. after 14 cycles Convg = 0.3531D-08 -V/T = 1.0050 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 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= 48 RMS=1.63D-02 Max=1.27D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.93D-03 Max=3.36D-02 LinEq1: Iter= 2 NonCon= 48 RMS=5.56D-04 Max=5.34D-03 LinEq1: Iter= 3 NonCon= 48 RMS=9.32D-05 Max=7.16D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.72D-05 Max=1.47D-04 LinEq1: Iter= 5 NonCon= 16 RMS=2.22D-06 Max=1.53D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.06D-07 Max=2.60D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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 -- -1.36486 -1.17892 -1.11572 -0.88816 -0.80721 Alpha occ. eigenvalues -- -0.68735 -0.62039 -0.58469 -0.53730 -0.51326 Alpha occ. eigenvalues -- -0.50273 -0.46197 -0.45511 -0.43836 -0.42432 Alpha occ. eigenvalues -- -0.33278 -0.32734 Alpha virt. eigenvalues -- 0.02105 0.04180 0.10182 0.15064 0.15441 Alpha virt. eigenvalues -- 0.15581 0.16172 0.16754 0.16920 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20775 0.20781 0.21361 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159974 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878407 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878455 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.894263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894249 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221313 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.893235 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888858 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221283 13 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.893232 0.000000 0.000000 0.000000 14 H 0.000000 0.888852 0.000000 0.000000 15 H 0.000000 0.000000 0.886932 0.000000 16 H 0.000000 0.000000 0.000000 0.886909 Mulliken atomic charges: 1 1 C -0.159962 2 C -0.177061 3 C -0.177016 4 C -0.159974 5 H 0.121593 6 H 0.121545 7 H 0.105737 8 H 0.105751 9 C -0.221313 10 H 0.106765 11 H 0.111142 12 C -0.221283 13 H 0.106768 14 H 0.111148 15 H 0.113068 16 H 0.113091 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038368 2 C 0.041781 3 C 0.041789 4 C -0.038428 9 C -0.003406 12 C -0.003367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.159962 2 C -0.177061 3 C -0.177016 4 C -0.159974 5 H 0.121593 6 H 0.121545 7 H 0.105737 8 H 0.105751 9 C -0.221313 10 H 0.106765 11 H 0.111142 12 C -0.221283 13 H 0.106768 14 H 0.111148 15 H 0.113068 16 H 0.113091 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038368 2 C 0.041781 3 C 0.041789 4 C -0.038428 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.003406 10 H 0.000000 11 H 0.000000 12 C -0.003367 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3915 Y= 0.0003 Z= 0.1416 Tot= 0.4163 N-N= 1.419665356129D+02 E-N=-2.398379280274D+02 KE=-2.139929835571D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.486 0.005 61.342 12.444 0.002 29.360 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104693 -0.000157149 0.000170607 2 6 -0.010287228 -0.018519039 -0.002898031 3 6 0.001999890 -0.018580090 -0.010480271 4 6 0.000149052 0.000229395 0.000029376 5 1 -0.000011683 0.000052468 0.000015255 6 1 0.000008046 -0.000084208 -0.000047478 7 1 0.000011130 0.000004953 -0.000026381 8 1 -0.000025571 0.000001332 -0.000011134 9 6 -0.002343689 0.018555378 0.010714599 10 1 -0.000044019 -0.000000750 0.000047958 11 1 -0.000025898 -0.000002912 0.000030981 12 6 0.010645730 0.018546381 0.002610776 13 1 0.000065708 0.000004667 -0.000019451 14 1 0.000037002 -0.000002369 -0.000007150 15 1 0.000007329 -0.000036362 -0.000094015 16 1 -0.000081105 -0.000011696 -0.000035642 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580090 RMS 0.006200024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005742806 RMS 0.001195784 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00839 0.00086 0.00446 0.00452 0.00553 Eigenvalues --- 0.00723 0.00859 0.01000 0.01123 0.01137 Eigenvalues --- 0.01267 0.01309 0.01494 0.01598 0.02009 Eigenvalues --- 0.02144 0.02318 0.02613 0.02828 0.03708 Eigenvalues --- 0.04206 0.04773 0.05368 0.05582 0.06936 Eigenvalues --- 0.06994 0.08238 0.08924 0.24412 0.24824 Eigenvalues --- 0.27715 0.28136 0.28504 0.28818 0.30294 Eigenvalues --- 0.30422 0.34920 0.35792 0.41074 0.49638 Eigenvalues --- 0.51134 0.71023 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.32635 0.32548 0.26449 0.26312 0.18369 D36 D74 D69 R4 R18 1 -0.18368 -0.17753 0.17742 0.16830 0.16794 RFO step: Lambda0=1.040216585D-02 Lambda=-2.13487043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.01508569 RMS(Int)= 0.00059054 Iteration 2 RMS(Cart)= 0.00041466 RMS(Int)= 0.00034997 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00034997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56824 -0.00043 0.00000 0.01708 0.01703 2.58527 R2 2.68826 0.00144 0.00000 -0.02046 -0.02036 2.66789 R3 2.08299 0.00001 0.00000 -0.00046 -0.00046 2.08254 R4 5.16802 0.00261 0.00000 -0.04536 -0.04529 5.12273 R5 5.12561 0.00084 0.00000 0.04139 0.04145 5.16707 R6 2.07606 -0.00149 0.00000 -0.00096 -0.00083 2.07523 R7 4.15740 0.00574 0.00000 -0.09679 -0.09697 4.06043 R8 4.53465 0.00323 0.00000 -0.02429 -0.02440 4.51024 R9 4.53033 0.00296 0.00000 0.00039 0.00044 4.53077 R10 2.07888 -0.00005 0.00000 0.00040 0.00110 2.07998 R11 2.56817 -0.00038 0.00000 0.01714 0.01706 2.58522 R12 2.07605 -0.00145 0.00000 -0.00092 -0.00079 2.07526 R13 4.15740 0.00569 0.00000 -0.09718 -0.09733 4.06006 R14 4.53461 0.00319 0.00000 -0.02403 -0.02413 4.51048 R15 4.53034 0.00306 0.00000 0.00046 0.00049 4.53084 R16 2.07888 -0.00008 0.00000 0.00038 0.00109 2.07996 R17 2.08297 0.00003 0.00000 -0.00046 -0.00046 2.08252 R18 5.16850 0.00261 0.00000 -0.04536 -0.04529 5.12322 R19 5.12606 0.00083 0.00000 0.04177 0.04180 5.16786 R20 5.01584 0.00280 0.00000 -0.12138 -0.12159 4.89425 R21 5.01590 0.00283 0.00000 -0.12083 -0.12104 4.89486 R22 2.07794 -0.00094 0.00000 -0.00026 -0.00007 2.07787 R23 2.07710 -0.00094 0.00000 -0.00017 -0.00001 2.07709 R24 2.56530 -0.00173 0.00000 0.01935 0.01925 2.58455 R25 4.43532 0.00293 0.00000 0.02246 0.02226 4.45758 R26 2.07794 -0.00095 0.00000 -0.00022 -0.00004 2.07790 R27 2.07710 -0.00097 0.00000 -0.00022 -0.00003 2.07707 R28 4.43541 0.00293 0.00000 0.02260 0.02239 4.45780 A1 2.12788 0.00075 0.00000 -0.00798 -0.00826 2.11962 A2 2.09919 -0.00060 0.00000 -0.00638 -0.00613 2.09306 A3 2.04329 -0.00006 0.00000 0.01267 0.01266 2.05595 A4 1.55917 -0.00031 0.00000 0.00355 0.00357 1.56275 A5 1.77107 -0.00045 0.00000 -0.00167 -0.00203 1.76904 A6 2.12947 -0.00030 0.00000 0.00189 0.00160 2.13107 A7 1.72319 0.00004 0.00000 0.00142 0.00165 1.72484 A8 2.11114 0.00094 0.00000 -0.00496 -0.00517 2.10596 A9 2.17589 -0.00166 0.00000 0.01784 0.01768 2.19357 A10 2.13834 -0.00022 0.00000 -0.00838 -0.00930 2.12904 A11 1.54331 -0.00065 0.00000 -0.01834 -0.01817 1.52513 A12 1.49017 -0.00039 0.00000 -0.02271 -0.02254 1.46763 A13 2.00237 0.00007 0.00000 -0.00017 -0.00054 2.00184 A14 0.79545 -0.00103 0.00000 0.00151 0.00111 0.79656 A15 1.18269 -0.00059 0.00000 0.05272 0.05278 1.23546 A16 1.92311 -0.00167 0.00000 0.05671 0.05661 1.97972 A17 2.11109 0.00090 0.00000 -0.00511 -0.00532 2.10577 A18 2.17615 -0.00165 0.00000 0.01794 0.01778 2.19393 A19 2.13834 -0.00019 0.00000 -0.00833 -0.00926 2.12908 A20 1.54323 -0.00066 0.00000 -0.01826 -0.01809 1.52515 A21 1.49017 -0.00037 0.00000 -0.02288 -0.02271 1.46746 A22 2.00237 0.00008 0.00000 -0.00011 -0.00048 2.00189 A23 0.79545 -0.00099 0.00000 0.00158 0.00117 0.79663 A24 1.18268 -0.00057 0.00000 0.05268 0.05273 1.23541 A25 1.92308 -0.00163 0.00000 0.05682 0.05671 1.97979 A26 2.12779 0.00072 0.00000 -0.00808 -0.00836 2.11943 A27 2.04308 -0.00006 0.00000 0.01276 0.01274 2.05582 A28 1.55863 -0.00029 0.00000 0.00394 0.00395 1.56258 A29 1.77032 -0.00047 0.00000 -0.00120 -0.00158 1.76875 A30 2.09891 -0.00057 0.00000 -0.00617 -0.00590 2.09301 A31 2.12714 -0.00027 0.00000 0.00284 0.00255 2.12969 A32 1.72090 0.00006 0.00000 0.00237 0.00261 1.72351 A33 1.91923 0.00025 0.00000 0.00109 0.00095 1.92017 A34 0.81711 -0.00057 0.00000 0.01556 0.01568 0.83279 A35 2.02276 -0.00107 0.00000 0.04065 0.04085 2.06361 A36 1.58279 0.00029 0.00000 -0.00395 -0.00396 1.57883 A37 0.86530 -0.00067 0.00000 0.00611 0.00588 0.87118 A38 1.32251 -0.00065 0.00000 0.02632 0.02649 1.34899 A39 1.27099 -0.00043 0.00000 0.03219 0.03239 1.30337 A40 2.33486 -0.00022 0.00000 0.01312 0.01327 2.34813 A41 0.74892 -0.00075 0.00000 0.01290 0.01252 0.76144 A42 2.01319 -0.00013 0.00000 -0.00196 -0.00373 2.00945 A43 2.11852 0.00058 0.00000 -0.00906 -0.00986 2.10866 A44 1.22541 -0.00040 0.00000 0.03299 0.03304 1.25844 A45 2.11723 -0.00009 0.00000 -0.01083 -0.01186 2.10537 A46 1.98163 -0.00124 0.00000 0.04599 0.04586 2.02749 A47 1.72437 0.00047 0.00000 -0.00134 -0.00086 1.72351 A48 0.81718 -0.00058 0.00000 0.01554 0.01566 0.83285 A49 1.58259 0.00031 0.00000 -0.00354 -0.00356 1.57903 A50 2.02287 -0.00109 0.00000 0.04035 0.04055 2.06342 A51 0.86538 -0.00068 0.00000 0.00608 0.00585 0.87123 A52 1.91912 0.00027 0.00000 0.00134 0.00119 1.92031 A53 2.33474 -0.00021 0.00000 0.01332 0.01347 2.34821 A54 1.32256 -0.00065 0.00000 0.02587 0.02603 1.34860 A55 1.27095 -0.00052 0.00000 0.03208 0.03228 1.30323 A56 0.74891 -0.00076 0.00000 0.01281 0.01244 0.76135 A57 2.11856 0.00057 0.00000 -0.00912 -0.00991 2.10865 A58 2.11721 0.00004 0.00000 -0.01031 -0.01136 2.10585 A59 1.72433 0.00049 0.00000 -0.00135 -0.00087 1.72346 A60 2.01320 -0.00023 0.00000 -0.00236 -0.00411 2.00909 A61 1.22539 -0.00040 0.00000 0.03286 0.03291 1.25830 A62 1.98161 -0.00132 0.00000 0.04577 0.04565 2.02726 D1 2.96014 -0.00141 0.00000 -0.02408 -0.02401 2.93613 D2 1.00394 0.00020 0.00000 -0.00767 -0.00731 0.99662 D3 -0.46190 0.00208 0.00000 -0.08329 -0.08306 -0.54497 D4 -0.00502 -0.00195 0.00000 -0.01379 -0.01391 -0.01893 D5 -1.96123 -0.00034 0.00000 0.00262 0.00279 -1.95844 D6 2.85612 0.00153 0.00000 -0.07301 -0.07296 2.78316 D7 -0.00082 0.00002 0.00000 0.00040 0.00040 -0.00041 D8 -2.96752 -0.00051 0.00000 0.01056 0.01048 -2.95705 D9 -0.76959 -0.00103 0.00000 0.02090 0.02069 -0.74890 D10 -1.11853 -0.00073 0.00000 0.01719 0.01720 -1.10133 D11 2.96972 0.00049 0.00000 -0.01132 -0.01125 2.95847 D12 0.00301 -0.00003 0.00000 -0.00116 -0.00117 0.00184 D13 2.20094 -0.00056 0.00000 0.00917 0.00905 2.20998 D14 1.85200 -0.00026 0.00000 0.00547 0.00555 1.85756 D15 0.76863 0.00105 0.00000 -0.02031 -0.02011 0.74852 D16 -2.19808 0.00053 0.00000 -0.01015 -0.01003 -2.20811 D17 -0.00015 0.00001 0.00000 0.00018 0.00019 0.00004 D18 -0.34908 0.00030 0.00000 -0.00352 -0.00331 -0.35239 D19 1.11750 0.00073 0.00000 -0.01656 -0.01656 1.10094 D20 -1.84920 0.00020 0.00000 -0.00640 -0.00649 -1.85569 D21 0.34873 -0.00032 0.00000 0.00393 0.00373 0.35245 D22 -0.00021 -0.00002 0.00000 0.00023 0.00023 0.00003 D23 -2.78628 -0.00004 0.00000 -0.00898 -0.00907 -2.79535 D24 0.00030 -0.00001 0.00000 -0.00037 -0.00037 -0.00007 D25 -2.19501 -0.00047 0.00000 -0.00226 -0.00180 -2.19681 D26 -1.76251 -0.00049 0.00000 -0.00073 -0.00138 -1.76389 D27 1.36812 0.00037 0.00000 -0.02796 -0.02804 1.34008 D28 -2.12849 0.00040 0.00000 -0.01936 -0.01934 -2.14783 D29 1.95938 -0.00005 0.00000 -0.02125 -0.02077 1.93861 D30 2.39189 -0.00008 0.00000 -0.01971 -0.02036 2.37153 D31 1.93961 -0.00053 0.00000 0.00079 0.00131 1.94091 D32 -2.95925 0.00138 0.00000 0.02359 0.02353 -2.93572 D33 0.00198 0.00197 0.00000 0.01495 0.01506 0.01704 D34 -1.00296 -0.00027 0.00000 0.00726 0.00691 -0.99605 D35 1.95827 0.00033 0.00000 -0.00138 -0.00156 1.95671 D36 0.46303 -0.00209 0.00000 0.08292 0.08269 0.54572 D37 -2.85893 -0.00149 0.00000 0.07428 0.07422 -2.78471 D38 2.78687 0.00002 0.00000 0.00869 0.00877 2.79564 D39 2.19565 0.00046 0.00000 0.00146 0.00098 2.19663 D40 0.00030 -0.00001 0.00000 -0.00037 -0.00037 -0.00007 D41 1.76301 0.00046 0.00000 0.00033 0.00099 1.76400 D42 -1.36906 -0.00037 0.00000 0.02837 0.02845 -1.34062 D43 -1.96028 0.00007 0.00000 0.02113 0.02065 -1.93962 D44 2.12756 -0.00040 0.00000 0.01930 0.01930 2.14686 D45 -2.39292 0.00008 0.00000 0.02001 0.02066 -2.37226 D46 1.05273 0.00107 0.00000 -0.02335 -0.02394 1.02879 D47 -0.39860 0.00034 0.00000 -0.00568 -0.00578 -0.40437 D48 -0.00013 -0.00001 0.00000 0.00036 0.00037 0.00024 D49 -0.03994 0.00003 0.00000 -0.00413 -0.00436 -0.04429 D50 1.71779 -0.00056 0.00000 0.03801 0.03774 1.75553 D51 -1.71481 0.00095 0.00000 -0.05296 -0.05301 -1.76781 D52 0.45896 -0.00035 0.00000 -0.00001 -0.00040 0.45855 D53 -0.00016 0.00001 0.00000 0.00019 0.00019 0.00004 D54 0.39831 -0.00035 0.00000 0.00623 0.00634 0.40465 D55 0.35850 -0.00031 0.00000 0.00174 0.00161 0.36012 D56 2.11623 -0.00089 0.00000 0.04388 0.04370 2.15994 D57 -1.31637 0.00062 0.00000 -0.04709 -0.04704 -1.36340 D58 0.85740 -0.00069 0.00000 0.00586 0.00557 0.86296 D59 -0.35886 0.00032 0.00000 -0.00082 -0.00069 -0.35954 D60 0.03961 -0.00004 0.00000 0.00522 0.00545 0.04507 D61 -0.00020 0.00000 0.00000 0.00072 0.00073 0.00054 D62 1.75754 -0.00058 0.00000 0.04286 0.04282 1.80036 D63 -1.67507 0.00093 0.00000 -0.04811 -0.04792 -1.72299 D64 0.49870 -0.00038 0.00000 0.00484 0.00468 0.50338 D65 -2.11655 0.00089 0.00000 -0.04359 -0.04342 -2.15997 D66 -1.71808 0.00054 0.00000 -0.03755 -0.03728 -1.75535 D67 -1.75789 0.00058 0.00000 -0.04204 -0.04200 -1.79989 D68 -0.00016 -0.00001 0.00000 0.00009 0.00009 -0.00006 D69 2.85043 0.00150 0.00000 -0.09087 -0.09065 2.75978 D70 -1.25900 0.00020 0.00000 -0.03793 -0.03804 -1.29704 D71 1.31617 -0.00061 0.00000 0.04751 0.04744 1.36361 D72 1.71464 -0.00096 0.00000 0.05355 0.05358 1.76822 D73 1.67483 -0.00092 0.00000 0.04906 0.04886 1.72369 D74 -2.85062 -0.00151 0.00000 0.09119 0.09095 -2.75967 D75 -0.00004 0.00000 0.00000 0.00022 0.00021 0.00017 D76 2.17372 -0.00130 0.00000 0.05317 0.05281 2.22654 D77 -0.85767 0.00069 0.00000 -0.00542 -0.00513 -0.86279 D78 -0.45920 0.00033 0.00000 0.00062 0.00102 -0.45818 D79 -0.49901 0.00037 0.00000 -0.00387 -0.00371 -0.50271 D80 1.25873 -0.00021 0.00000 0.03826 0.03839 1.29711 D81 -2.17388 0.00130 0.00000 -0.05271 -0.05236 -2.22623 D82 -0.00011 -0.00001 0.00000 0.00024 0.00025 0.00013 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.073099 0.001800 NO RMS Displacement 0.015142 0.001200 NO Predicted change in Energy= 3.802921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002644 -0.004360 -0.005887 2 6 0 0.013911 0.016045 1.361981 3 6 0 2.423604 0.016250 -0.139021 4 6 0 1.200938 -0.004498 -0.752367 5 1 0 -0.941984 0.156088 -0.550319 6 1 0 1.128748 0.157626 -1.840004 7 1 0 3.336945 0.209158 -0.717463 8 1 0 -0.907924 0.208759 1.926827 9 6 0 2.214925 1.875554 0.917135 10 1 0 3.180735 1.673829 1.402471 11 1 0 2.276896 2.407436 -0.042755 12 6 0 1.053931 1.875581 1.640087 13 1 0 1.063393 1.673816 2.720954 14 1 0 0.164877 2.407197 1.272564 15 1 0 2.591354 -0.451884 0.842908 16 1 0 0.821419 -0.451954 1.945420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368066 0.000000 3 C 2.424706 2.838948 0.000000 4 C 1.411787 2.424855 1.368041 0.000000 5 H 1.102030 2.142484 3.393509 2.158408 0.000000 6 H 2.158318 3.393466 2.142424 1.102020 2.439512 7 H 3.416064 3.924784 1.098180 2.146950 4.282521 8 H 2.147076 1.098166 3.924776 3.416264 2.477940 9 C 3.046348 2.915498 2.148493 2.711090 3.882790 10 H 3.860059 3.574726 2.386842 3.373383 4.807675 11 H 3.315169 3.579544 2.397616 2.734715 3.960729 12 C 2.710832 2.148688 2.915191 3.046333 3.426106 13 H 3.372999 2.386718 3.574515 3.860002 4.126289 14 H 2.734294 2.397581 3.579252 3.315124 3.100892 15 H 2.760825 2.670508 1.100670 2.162941 3.846451 16 H 2.162945 1.100679 2.670413 2.760853 3.115769 6 7 8 9 10 6 H 0.000000 7 H 2.477677 0.000000 8 H 4.282483 5.001117 0.000000 9 C 3.425328 2.589926 3.681014 0.000000 10 H 4.125914 2.581430 4.374758 1.099561 0.000000 11 H 3.099999 2.532067 4.342408 1.099149 1.855743 12 C 3.881752 3.680647 2.590249 1.367686 2.149526 13 H 4.806812 4.374582 2.581301 2.149532 2.494301 14 H 3.959508 4.342073 2.532210 2.147480 3.106462 15 H 3.115884 1.851388 3.722402 2.358851 2.275772 16 H 3.846489 3.722350 1.851354 2.901125 3.221820 11 12 13 14 15 11 H 0.000000 12 C 2.147200 0.000000 13 H 3.106264 1.099579 0.000000 14 H 2.488110 1.099138 1.855535 0.000000 15 H 3.009816 2.901080 3.221851 3.774486 0.000000 16 H 3.774568 2.358964 2.275720 3.009739 2.085235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246538 -0.704658 -0.289463 2 6 0 0.403202 -1.419164 0.516683 3 6 0 0.400343 1.419783 0.516702 4 6 0 1.245323 0.707128 -0.289319 5 1 0 1.817803 -1.218013 -1.079776 6 1 0 1.814282 1.221497 -1.080621 7 1 0 0.269392 2.500741 0.373936 8 1 0 0.274361 -2.500374 0.374020 9 6 0 -1.465403 0.682509 -0.252351 10 1 0 -1.979987 1.245143 0.539911 11 1 0 -1.284037 1.242848 -1.180389 12 6 0 -1.463973 -0.685176 -0.252589 13 1 0 -1.977344 -1.249156 0.539529 14 1 0 -1.281333 -1.245260 -1.180519 15 1 0 0.074324 1.042638 1.498000 16 1 0 0.076356 -1.042597 1.497939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3562513 3.8556608 2.4504594 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 142.2492991460 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = 0.110964312115 A.U. after 16 cycles Convg = 0.4379D-08 -V/T = 1.0052 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 0.000911200 -0.000325287 -0.002877444 2 6 -0.005581438 -0.010404397 0.000529659 3 6 0.003011505 -0.010433754 -0.004794326 4 6 -0.003037358 -0.000107334 -0.000391146 5 1 0.000137848 0.000058911 -0.000255711 6 1 -0.000290482 -0.000023415 -0.000012565 7 1 0.000408639 -0.000626317 -0.000612588 8 1 -0.000737765 -0.000625265 0.000083009 9 6 0.000844666 0.011586706 0.005382604 10 1 0.000242864 -0.000383475 0.000310848 11 1 -0.000094547 -0.000101450 -0.000529790 12 6 0.004440154 0.011552294 0.003216548 13 1 0.000185186 -0.000383662 0.000355383 14 1 -0.000409519 -0.000087123 -0.000352922 15 1 -0.000091748 0.000144701 0.000022028 16 1 0.000060796 0.000158868 -0.000073588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011586706 RMS 0.003622806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003172842 RMS 0.000733446 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01615 0.00086 0.00446 0.00459 0.00551 Eigenvalues --- 0.00723 0.00858 0.01000 0.01132 0.01150 Eigenvalues --- 0.01266 0.01309 0.01598 0.01622 0.02003 Eigenvalues --- 0.02148 0.02317 0.02612 0.02829 0.03706 Eigenvalues --- 0.04204 0.04771 0.05365 0.05579 0.06930 Eigenvalues --- 0.06994 0.08227 0.08917 0.24387 0.24801 Eigenvalues --- 0.27688 0.28130 0.28496 0.28791 0.30283 Eigenvalues --- 0.30405 0.34911 0.35791 0.40860 0.49628 Eigenvalues --- 0.51121 0.70922 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.32997 0.32879 0.24489 0.24311 0.18451 D36 D74 D69 R4 R18 1 -0.18434 -0.17663 0.17649 0.15987 0.15967 RFO step: Lambda0=3.358528045D-03 Lambda=-5.79885568D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.01456261 RMS(Int)= 0.00074138 Iteration 2 RMS(Cart)= 0.00047499 RMS(Int)= 0.00050338 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00050338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58527 0.00148 0.00000 0.02774 0.02784 2.61311 R2 2.66789 -0.00042 0.00000 -0.03159 -0.03133 2.63656 R3 2.08254 0.00002 0.00000 -0.00057 -0.00057 2.08197 R4 5.12273 0.00198 0.00000 -0.03186 -0.03174 5.09099 R5 5.16707 0.00076 0.00000 0.06020 0.06031 5.22738 R6 2.07523 -0.00056 0.00000 0.00117 0.00133 2.07656 R7 4.06043 0.00317 0.00000 -0.10884 -0.10912 3.95131 R8 4.51024 0.00177 0.00000 -0.01818 -0.01841 4.49184 R9 4.53077 0.00168 0.00000 -0.00529 -0.00533 4.52544 R10 2.07998 -0.00020 0.00000 0.00079 0.00151 2.08149 R11 2.58522 0.00153 0.00000 0.02779 0.02785 2.61307 R12 2.07526 -0.00055 0.00000 0.00115 0.00130 2.07656 R13 4.06006 0.00315 0.00000 -0.10884 -0.10909 3.95097 R14 4.51048 0.00174 0.00000 -0.01827 -0.01848 4.49200 R15 4.53084 0.00172 0.00000 -0.00563 -0.00571 4.52513 R16 2.07996 -0.00021 0.00000 0.00081 0.00154 2.08150 R17 2.08252 0.00003 0.00000 -0.00056 -0.00056 2.08196 R18 5.12322 0.00198 0.00000 -0.03220 -0.03206 5.09116 R19 5.16786 0.00078 0.00000 0.05995 0.06003 5.22789 R20 4.89425 0.00206 0.00000 -0.09087 -0.09107 4.80318 R21 4.89486 0.00207 0.00000 -0.09112 -0.09133 4.80353 R22 2.07787 -0.00011 0.00000 0.00139 0.00171 2.07957 R23 2.07709 -0.00033 0.00000 0.00084 0.00104 2.07812 R24 2.58455 0.00159 0.00000 0.03125 0.03099 2.61555 R25 4.45758 0.00166 0.00000 0.00908 0.00886 4.46644 R26 2.07790 -0.00012 0.00000 0.00136 0.00169 2.07959 R27 2.07707 -0.00035 0.00000 0.00087 0.00110 2.07817 R28 4.45780 0.00166 0.00000 0.00922 0.00898 4.46678 A1 2.11962 0.00068 0.00000 -0.00937 -0.00967 2.10995 A2 2.09306 -0.00030 0.00000 -0.00561 -0.00510 2.08795 A3 2.05595 -0.00031 0.00000 0.01434 0.01416 2.07011 A4 1.56275 0.00019 0.00000 0.00597 0.00597 1.56872 A5 1.76904 0.00011 0.00000 -0.00123 -0.00170 1.76734 A6 2.13107 -0.00016 0.00000 0.01277 0.01226 2.14333 A7 1.72484 0.00001 0.00000 0.01463 0.01483 1.73967 A8 2.10596 0.00049 0.00000 -0.01210 -0.01278 2.09318 A9 2.19357 -0.00108 0.00000 0.02512 0.02482 2.21839 A10 2.12904 -0.00015 0.00000 -0.01346 -0.01509 2.11395 A11 1.52513 -0.00016 0.00000 0.00521 0.00554 1.53068 A12 1.46763 -0.00007 0.00000 -0.00092 -0.00063 1.46700 A13 2.00184 0.00021 0.00000 -0.00084 -0.00235 1.99948 A14 0.79656 -0.00041 0.00000 0.00234 0.00182 0.79838 A15 1.23546 -0.00033 0.00000 0.05056 0.05085 1.28631 A16 1.97972 -0.00081 0.00000 0.05630 0.05625 2.03598 A17 2.10577 0.00048 0.00000 -0.01202 -0.01269 2.09308 A18 2.19393 -0.00108 0.00000 0.02494 0.02464 2.21857 A19 2.12908 -0.00015 0.00000 -0.01352 -0.01514 2.11395 A20 1.52515 -0.00016 0.00000 0.00542 0.00574 1.53088 A21 1.46746 -0.00006 0.00000 -0.00092 -0.00063 1.46683 A22 2.00189 0.00021 0.00000 -0.00086 -0.00238 1.99951 A23 0.79663 -0.00040 0.00000 0.00232 0.00179 0.79842 A24 1.23541 -0.00032 0.00000 0.05041 0.05069 1.28610 A25 1.97979 -0.00079 0.00000 0.05621 0.05615 2.03594 A26 2.11943 0.00068 0.00000 -0.00925 -0.00955 2.10988 A27 2.05582 -0.00031 0.00000 0.01445 0.01424 2.07006 A28 1.56258 0.00021 0.00000 0.00619 0.00617 1.56875 A29 1.76875 0.00012 0.00000 -0.00080 -0.00129 1.76745 A30 2.09301 -0.00029 0.00000 -0.00549 -0.00496 2.08805 A31 2.12969 -0.00015 0.00000 0.01422 0.01370 2.14339 A32 1.72351 0.00002 0.00000 0.01606 0.01625 1.73976 A33 1.92017 0.00005 0.00000 0.00003 -0.00012 1.92005 A34 0.83279 -0.00003 0.00000 0.01294 0.01289 0.84568 A35 2.06361 -0.00035 0.00000 0.04921 0.04942 2.11303 A36 1.57883 -0.00021 0.00000 -0.00607 -0.00605 1.57278 A37 0.87118 -0.00012 0.00000 0.00604 0.00570 0.87688 A38 1.34899 -0.00039 0.00000 0.03770 0.03809 1.38709 A39 1.30337 -0.00028 0.00000 0.03704 0.03745 1.34082 A40 2.34813 -0.00024 0.00000 0.00810 0.00815 2.35628 A41 0.76144 -0.00042 0.00000 0.00967 0.00928 0.77072 A42 2.00945 0.00003 0.00000 -0.00127 -0.00372 2.00573 A43 2.10866 0.00040 0.00000 -0.01686 -0.01772 2.09094 A44 1.25844 -0.00029 0.00000 0.03874 0.03899 1.29743 A45 2.10537 -0.00008 0.00000 -0.01398 -0.01522 2.09015 A46 2.02749 -0.00074 0.00000 0.04895 0.04895 2.07643 A47 1.72351 0.00020 0.00000 -0.00165 -0.00122 1.72229 A48 0.83285 -0.00005 0.00000 0.01291 0.01286 0.84571 A49 1.57903 -0.00019 0.00000 -0.00610 -0.00609 1.57294 A50 2.06342 -0.00036 0.00000 0.04922 0.04944 2.11285 A51 0.87123 -0.00013 0.00000 0.00599 0.00566 0.87689 A52 1.92031 0.00005 0.00000 -0.00013 -0.00029 1.92002 A53 2.34821 -0.00024 0.00000 0.00798 0.00803 2.35624 A54 1.34860 -0.00038 0.00000 0.03766 0.03806 1.38665 A55 1.30323 -0.00030 0.00000 0.03730 0.03773 1.34097 A56 0.76135 -0.00042 0.00000 0.00970 0.00931 0.77065 A57 2.10865 0.00040 0.00000 -0.01682 -0.01768 2.09096 A58 2.10585 -0.00005 0.00000 -0.01419 -0.01545 2.09040 A59 1.72346 0.00020 0.00000 -0.00187 -0.00144 1.72202 A60 2.00909 0.00001 0.00000 -0.00106 -0.00352 2.00557 A61 1.25830 -0.00029 0.00000 0.03888 0.03912 1.29742 A62 2.02726 -0.00076 0.00000 0.04915 0.04917 2.07643 D1 2.93613 -0.00051 0.00000 0.00310 0.00291 2.93904 D2 0.99662 0.00024 0.00000 -0.01574 -0.01543 0.98120 D3 -0.54497 0.00144 0.00000 -0.09081 -0.09024 -0.63521 D4 -0.01893 -0.00094 0.00000 0.00560 0.00523 -0.01370 D5 -1.95844 -0.00019 0.00000 -0.01324 -0.01310 -1.97154 D6 2.78316 0.00102 0.00000 -0.08831 -0.08792 2.69524 D7 -0.00041 0.00001 0.00000 0.00038 0.00038 -0.00004 D8 -2.95705 -0.00044 0.00000 0.00267 0.00247 -2.95457 D9 -0.74890 -0.00060 0.00000 0.02914 0.02882 -0.72008 D10 -1.10133 -0.00046 0.00000 0.02650 0.02640 -1.07493 D11 2.95847 0.00043 0.00000 -0.00406 -0.00388 2.95459 D12 0.00184 -0.00002 0.00000 -0.00177 -0.00178 0.00006 D13 2.20998 -0.00018 0.00000 0.02470 0.02456 2.23455 D14 1.85756 -0.00004 0.00000 0.02205 0.02214 1.87970 D15 0.74852 0.00061 0.00000 -0.02867 -0.02834 0.72018 D16 -2.20811 0.00016 0.00000 -0.02637 -0.02624 -2.23435 D17 0.00004 0.00000 0.00000 0.00010 0.00010 0.00014 D18 -0.35239 0.00014 0.00000 -0.00255 -0.00232 -0.35471 D19 1.10094 0.00046 0.00000 -0.02592 -0.02582 1.07512 D20 -1.85569 0.00001 0.00000 -0.02363 -0.02372 -1.87942 D21 0.35245 -0.00015 0.00000 0.00284 0.00262 0.35507 D22 0.00003 -0.00001 0.00000 0.00019 0.00020 0.00023 D23 -2.79535 0.00005 0.00000 -0.00682 -0.00701 -2.80236 D24 -0.00007 0.00000 0.00000 -0.00020 -0.00020 -0.00027 D25 -2.19681 -0.00021 0.00000 0.00451 0.00519 -2.19162 D26 -1.76389 -0.00045 0.00000 -0.00201 -0.00260 -1.76649 D27 1.34008 0.00036 0.00000 -0.03422 -0.03451 1.30556 D28 -2.14783 0.00030 0.00000 -0.02759 -0.02770 -2.17553 D29 1.93861 0.00010 0.00000 -0.02288 -0.02231 1.91630 D30 2.37153 -0.00015 0.00000 -0.02941 -0.03010 2.34144 D31 1.94091 -0.00041 0.00000 0.00331 0.00397 1.94489 D32 -2.93572 0.00050 0.00000 -0.00355 -0.00334 -2.93906 D33 0.01704 0.00096 0.00000 -0.00383 -0.00347 0.01357 D34 -0.99605 -0.00026 0.00000 0.01552 0.01522 -0.98083 D35 1.95671 0.00020 0.00000 0.01524 0.01509 1.97180 D36 0.54572 -0.00146 0.00000 0.09025 0.08968 0.63540 D37 -2.78471 -0.00100 0.00000 0.08997 0.08955 -2.69516 D38 2.79564 -0.00007 0.00000 0.00660 0.00678 2.80242 D39 2.19663 0.00020 0.00000 -0.00494 -0.00562 2.19101 D40 -0.00007 0.00000 0.00000 -0.00020 -0.00020 -0.00027 D41 1.76400 0.00045 0.00000 0.00187 0.00244 1.76644 D42 -1.34062 -0.00036 0.00000 0.03480 0.03511 -1.30550 D43 -1.93962 -0.00009 0.00000 0.02326 0.02271 -1.91691 D44 2.14686 -0.00030 0.00000 0.02801 0.02814 2.17499 D45 -2.37226 0.00016 0.00000 0.03008 0.03078 -2.34148 D46 1.02879 0.00066 0.00000 -0.02680 -0.02754 1.00126 D47 -0.40437 -0.00003 0.00000 -0.00506 -0.00506 -0.40944 D48 0.00024 -0.00001 0.00000 0.00014 0.00014 0.00038 D49 -0.04429 -0.00007 0.00000 -0.00460 -0.00490 -0.04919 D50 1.75553 -0.00045 0.00000 0.04439 0.04404 1.79957 D51 -1.76781 0.00065 0.00000 -0.05453 -0.05447 -1.82229 D52 0.45855 -0.00023 0.00000 0.00008 -0.00032 0.45823 D53 0.00004 0.00000 0.00000 0.00010 0.00010 0.00014 D54 0.40465 0.00002 0.00000 0.00530 0.00531 0.40996 D55 0.36012 -0.00004 0.00000 0.00056 0.00027 0.36038 D56 2.15994 -0.00042 0.00000 0.04956 0.04921 2.20915 D57 -1.36340 0.00068 0.00000 -0.04937 -0.04930 -1.41271 D58 0.86296 -0.00020 0.00000 0.00524 0.00485 0.86781 D59 -0.35954 0.00004 0.00000 -0.00023 0.00007 -0.35947 D60 0.04507 0.00006 0.00000 0.00497 0.00528 0.05035 D61 0.00054 0.00000 0.00000 0.00023 0.00023 0.00077 D62 1.80036 -0.00038 0.00000 0.04923 0.04918 1.84954 D63 -1.72299 0.00072 0.00000 -0.04970 -0.04934 -1.77232 D64 0.50338 -0.00016 0.00000 0.00491 0.00482 0.50820 D65 -2.15997 0.00042 0.00000 -0.04935 -0.04900 -2.20897 D66 -1.75535 0.00044 0.00000 -0.04415 -0.04379 -1.79915 D67 -1.79989 0.00038 0.00000 -0.04889 -0.04884 -1.84872 D68 -0.00006 0.00000 0.00000 0.00010 0.00011 0.00005 D69 2.75978 0.00110 0.00000 -0.09882 -0.09841 2.66137 D70 -1.29704 0.00022 0.00000 -0.04422 -0.04426 -1.34130 D71 1.36361 -0.00067 0.00000 0.04959 0.04952 1.41313 D72 1.76822 -0.00065 0.00000 0.05479 0.05473 1.82295 D73 1.72369 -0.00071 0.00000 0.05005 0.04968 1.77337 D74 -2.75967 -0.00109 0.00000 0.09905 0.09863 -2.66104 D75 0.00017 0.00001 0.00000 0.00012 0.00011 0.00028 D76 2.22654 -0.00087 0.00000 0.05473 0.05426 2.28080 D77 -0.86279 0.00019 0.00000 -0.00507 -0.00467 -0.86746 D78 -0.45818 0.00021 0.00000 0.00013 0.00054 -0.45764 D79 -0.50271 0.00015 0.00000 -0.00461 -0.00451 -0.50722 D80 1.29711 -0.00023 0.00000 0.04439 0.04444 1.34155 D81 -2.22623 0.00087 0.00000 -0.05454 -0.05408 -2.28031 D82 0.00013 -0.00001 0.00000 0.00007 0.00007 0.00021 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.057724 0.001800 NO RMS Displacement 0.014658 0.001200 NO Predicted change in Energy= 1.644678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005379 -0.007887 -0.017160 2 6 0 0.029713 0.040570 1.364574 3 6 0 2.419025 0.040927 -0.123858 4 6 0 1.189591 -0.007732 -0.754890 5 1 0 -0.948372 0.132817 -0.550425 6 1 0 1.131303 0.133146 -1.846015 7 1 0 3.328761 0.232110 -0.709810 8 1 0 -0.897282 0.231521 1.922903 9 6 0 2.216319 1.850242 0.904047 10 1 0 3.177937 1.687257 1.413700 11 1 0 2.278561 2.429503 -0.028645 12 6 0 1.041377 1.850297 1.635626 13 1 0 1.074395 1.687398 2.723476 14 1 0 0.176713 2.429316 1.279991 15 1 0 2.590371 -0.482341 0.830133 16 1 0 0.810621 -0.482500 1.938885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382797 0.000000 3 C 2.416497 2.815003 0.000000 4 C 1.395208 2.416563 1.382779 0.000000 5 H 1.101730 2.152296 3.395550 2.152311 0.000000 6 H 2.152280 3.395578 2.152337 1.101725 2.450225 7 H 3.403268 3.901728 1.098868 2.153046 4.281253 8 H 2.153127 1.098869 3.901724 3.403359 2.475823 9 C 3.031422 2.875456 2.090765 2.694125 3.883337 10 H 3.871175 3.553211 2.377064 3.395481 4.827058 11 H 3.332920 3.564461 2.394596 2.766479 3.995012 12 C 2.694037 2.090943 2.875329 3.031304 3.418721 13 H 3.395271 2.376977 3.553337 3.871145 4.150510 14 H 2.766209 2.394760 3.564149 3.332546 3.144860 15 H 2.761376 2.667589 1.101484 2.167888 3.847994 16 H 2.167898 1.101478 2.667555 2.761421 3.109555 6 7 8 9 10 6 H 0.000000 7 H 2.475798 0.000000 8 H 4.281306 4.979018 0.000000 9 C 3.418848 2.541734 3.654153 0.000000 10 H 4.150869 2.578661 4.357278 1.100463 0.000000 11 H 3.145201 2.528921 4.327314 1.099696 1.854768 12 C 3.883107 3.654001 2.541921 1.384087 2.154234 13 H 4.826923 4.357463 2.578373 2.154258 2.477984 14 H 3.994440 4.326942 2.529250 2.153289 3.094491 15 H 3.109577 1.851239 3.723905 2.363540 2.322271 16 H 3.848028 3.723880 1.851220 2.913514 3.253898 11 12 13 14 15 11 H 0.000000 12 C 2.153115 0.000000 13 H 3.094334 1.100474 0.000000 14 H 2.475943 1.099720 1.854703 0.000000 15 H 3.051813 2.913658 3.254336 3.808657 0.000000 16 H 3.808646 2.363717 2.322417 3.051992 2.096864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254818 -0.697012 -0.282211 2 6 0 0.371832 -1.407347 0.510183 3 6 0 0.370438 1.407656 0.510066 4 6 0 1.254156 0.698196 -0.282265 5 1 0 1.842466 -1.224293 -1.050620 6 1 0 1.841270 1.225931 -1.050763 7 1 0 0.248317 2.489600 0.361758 8 1 0 0.250702 -2.489418 0.361983 9 6 0 -1.439795 0.691401 -0.252385 10 1 0 -2.000528 1.237857 0.520909 11 1 0 -1.300523 1.237495 -1.196693 12 6 0 -1.439054 -0.692686 -0.252704 13 1 0 -1.999234 -1.240127 0.520310 14 1 0 -1.298949 -1.238447 -1.197107 15 1 0 0.090586 1.048505 1.513042 16 1 0 0.091520 -1.048359 1.513081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4023744 3.9051444 2.4787040 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 142.4678284486 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = 0.111287419096 A.U. after 13 cycles Convg = 0.6614D-08 -V/T = 1.0052 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 0.003040739 -0.000005767 -0.008963896 2 6 0.003536125 0.006753375 0.007970424 3 6 0.005632930 0.006745022 0.006692362 4 6 -0.009428133 0.000003101 -0.001211837 5 1 -0.000041793 -0.000581037 -0.000119805 6 1 -0.000082323 -0.000583317 -0.000092519 7 1 0.000313008 -0.000703421 -0.000590907 8 1 -0.000667123 -0.000703597 0.000009896 9 6 0.007648274 -0.005937818 -0.007492922 10 1 0.000294636 0.000594214 0.000662402 11 1 -0.000066235 0.000763680 -0.000201314 12 6 -0.010120490 -0.005957667 0.003601754 13 1 0.000470897 0.000595670 0.000553059 14 1 -0.000122635 0.000757337 -0.000158065 15 1 -0.000045836 -0.000870808 -0.000429434 16 1 -0.000362038 -0.000868966 -0.000229199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120490 RMS 0.003904791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008011110 RMS 0.001061992 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03741 0.00086 0.00446 0.00479 0.00567 Eigenvalues --- 0.00722 0.00858 0.00999 0.01126 0.01169 Eigenvalues --- 0.01265 0.01308 0.01597 0.01880 0.01969 Eigenvalues --- 0.02164 0.02309 0.02609 0.02831 0.03699 Eigenvalues --- 0.04198 0.04766 0.05353 0.05570 0.06909 Eigenvalues --- 0.06986 0.08190 0.08896 0.24310 0.24733 Eigenvalues --- 0.27603 0.28118 0.28471 0.28705 0.30236 Eigenvalues --- 0.30341 0.34885 0.35790 0.40255 0.49589 Eigenvalues --- 0.51067 0.70555 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33457 0.33265 0.21349 0.21101 0.18236 D36 D74 D69 D6 D37 1 -0.18185 -0.16887 0.16865 0.15600 -0.15596 RFO step: Lambda0=1.283507514D-03 Lambda=-4.52975787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794347 RMS(Int)= 0.00010529 Iteration 2 RMS(Cart)= 0.00008209 RMS(Int)= 0.00005866 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00548 0.00000 -0.00285 -0.00289 2.61022 R2 2.63656 -0.00298 0.00000 0.00504 0.00503 2.64159 R3 2.08197 0.00002 0.00000 0.00031 0.00031 2.08228 R4 5.09099 0.00034 0.00000 0.03765 0.03766 5.12865 R5 5.22738 0.00064 0.00000 0.00201 0.00201 5.22939 R6 2.07656 0.00063 0.00000 0.00011 0.00010 2.07666 R7 3.95131 -0.00239 0.00000 0.05854 0.05852 4.00983 R8 4.49184 -0.00127 0.00000 0.03147 0.03149 4.52332 R9 4.52544 -0.00082 0.00000 0.01565 0.01566 4.54110 R10 2.08149 -0.00017 0.00000 -0.00160 -0.00148 2.08001 R11 2.61307 0.00554 0.00000 -0.00282 -0.00286 2.61022 R12 2.07656 0.00059 0.00000 0.00012 0.00010 2.07666 R13 3.95097 -0.00235 0.00000 0.05880 0.05879 4.00976 R14 4.49200 -0.00126 0.00000 0.03091 0.03093 4.52293 R15 4.52513 -0.00089 0.00000 0.01609 0.01609 4.54122 R16 2.08150 -0.00016 0.00000 -0.00162 -0.00150 2.08001 R17 2.08196 0.00002 0.00000 0.00031 0.00031 2.08227 R18 5.09116 0.00032 0.00000 0.03732 0.03734 5.12850 R19 5.22789 0.00070 0.00000 0.00135 0.00134 5.22923 R20 4.80318 -0.00045 0.00000 0.07352 0.07351 4.87669 R21 4.80353 -0.00049 0.00000 0.07310 0.07308 4.87662 R22 2.07957 0.00117 0.00000 -0.00020 -0.00019 2.07938 R23 2.07812 0.00050 0.00000 -0.00005 -0.00002 2.07811 R24 2.61555 0.00801 0.00000 -0.00369 -0.00369 2.61186 R25 4.46644 -0.00032 0.00000 0.00645 0.00640 4.47284 R26 2.07959 0.00116 0.00000 -0.00022 -0.00021 2.07938 R27 2.07817 0.00047 0.00000 -0.00011 -0.00008 2.07809 R28 4.46678 -0.00034 0.00000 0.00618 0.00613 4.47291 A1 2.10995 0.00059 0.00000 0.00615 0.00611 2.11606 A2 2.08795 0.00003 0.00000 0.00025 0.00024 2.08819 A3 2.07011 -0.00059 0.00000 -0.00447 -0.00447 2.06563 A4 1.56872 0.00107 0.00000 -0.00080 -0.00079 1.56792 A5 1.76734 0.00090 0.00000 0.00095 0.00089 1.76823 A6 2.14333 0.00002 0.00000 0.00475 0.00473 2.14806 A7 1.73967 -0.00002 0.00000 0.00561 0.00566 1.74533 A8 2.09318 -0.00025 0.00000 0.00135 0.00130 2.09448 A9 2.21839 -0.00015 0.00000 -0.00937 -0.00937 2.20902 A10 2.11395 -0.00057 0.00000 0.00303 0.00289 2.11683 A11 1.53068 0.00070 0.00000 0.01317 0.01319 1.54386 A12 1.46700 0.00055 0.00000 0.01333 0.01335 1.48035 A13 1.99948 0.00034 0.00000 0.00297 0.00296 2.00244 A14 0.79838 0.00062 0.00000 -0.00284 -0.00290 0.79547 A15 1.28631 0.00073 0.00000 -0.02137 -0.02140 1.26491 A16 2.03598 0.00125 0.00000 -0.02537 -0.02540 2.01058 A17 2.09308 -0.00019 0.00000 0.00140 0.00136 2.09444 A18 2.21857 -0.00019 0.00000 -0.00955 -0.00955 2.20902 A19 2.11395 -0.00061 0.00000 0.00306 0.00291 2.11685 A20 1.53088 0.00072 0.00000 0.01298 0.01300 1.54388 A21 1.46683 0.00051 0.00000 0.01364 0.01366 1.48049 A22 1.99951 0.00034 0.00000 0.00297 0.00296 2.00246 A23 0.79842 0.00060 0.00000 -0.00284 -0.00290 0.79552 A24 1.28610 0.00072 0.00000 -0.02115 -0.02118 1.26493 A25 2.03594 0.00124 0.00000 -0.02532 -0.02535 2.01059 A26 2.10988 0.00065 0.00000 0.00621 0.00617 2.11604 A27 2.07006 -0.00061 0.00000 -0.00444 -0.00445 2.06562 A28 1.56875 0.00109 0.00000 -0.00088 -0.00088 1.56787 A29 1.76745 0.00096 0.00000 0.00072 0.00066 1.76811 A30 2.08805 -0.00001 0.00000 0.00019 0.00018 2.08824 A31 2.14339 0.00002 0.00000 0.00477 0.00476 2.14815 A32 1.73976 -0.00003 0.00000 0.00559 0.00565 1.74541 A33 1.92005 -0.00011 0.00000 -0.00083 -0.00086 1.91919 A34 0.84568 0.00117 0.00000 -0.00980 -0.00973 0.83596 A35 2.11303 0.00138 0.00000 -0.01609 -0.01604 2.09699 A36 1.57278 -0.00108 0.00000 0.00101 0.00100 1.57378 A37 0.87688 0.00096 0.00000 -0.00532 -0.00534 0.87155 A38 1.38709 0.00029 0.00000 -0.00687 -0.00688 1.38020 A39 1.34082 0.00035 0.00000 -0.01248 -0.01249 1.32833 A40 2.35628 -0.00003 0.00000 -0.00901 -0.00894 2.34735 A41 0.77072 0.00025 0.00000 -0.00782 -0.00786 0.76286 A42 2.00573 0.00024 0.00000 0.00587 0.00559 2.01132 A43 2.09094 -0.00006 0.00000 0.00391 0.00377 2.09471 A44 1.29743 0.00018 0.00000 -0.01066 -0.01066 1.28677 A45 2.09015 -0.00040 0.00000 0.00506 0.00489 2.09504 A46 2.07643 0.00057 0.00000 -0.02057 -0.02061 2.05583 A47 1.72229 -0.00016 0.00000 0.00007 0.00016 1.72245 A48 0.84571 0.00115 0.00000 -0.00982 -0.00975 0.83596 A49 1.57294 -0.00107 0.00000 0.00068 0.00067 1.57361 A50 2.11285 0.00138 0.00000 -0.01576 -0.01572 2.09713 A51 0.87689 0.00095 0.00000 -0.00535 -0.00537 0.87152 A52 1.92002 -0.00014 0.00000 -0.00094 -0.00098 1.91904 A53 2.35624 -0.00004 0.00000 -0.00911 -0.00903 2.34721 A54 1.38665 0.00030 0.00000 -0.00624 -0.00626 1.38040 A55 1.34097 0.00044 0.00000 -0.01278 -0.01279 1.32818 A56 0.77065 0.00025 0.00000 -0.00775 -0.00779 0.76286 A57 2.09096 -0.00006 0.00000 0.00386 0.00373 2.09469 A58 2.09040 -0.00054 0.00000 0.00493 0.00475 2.09515 A59 1.72202 -0.00018 0.00000 0.00027 0.00036 1.72237 A60 2.00557 0.00036 0.00000 0.00595 0.00569 2.01126 A61 1.29742 0.00019 0.00000 -0.01052 -0.01052 1.28690 A62 2.07643 0.00064 0.00000 -0.02070 -0.02073 2.05570 D1 2.93904 0.00077 0.00000 0.01356 0.01358 2.95262 D2 0.98120 0.00007 0.00000 0.00030 0.00040 0.98159 D3 -0.63521 -0.00041 0.00000 0.03398 0.03399 -0.60122 D4 -0.01370 0.00067 0.00000 0.00212 0.00211 -0.01159 D5 -1.97154 -0.00003 0.00000 -0.01114 -0.01107 -1.98262 D6 2.69524 -0.00051 0.00000 0.02254 0.02252 2.71776 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -2.95457 -0.00016 0.00000 -0.01195 -0.01195 -2.96652 D9 -0.72008 0.00035 0.00000 -0.00864 -0.00866 -0.72874 D10 -1.07493 0.00018 0.00000 -0.00647 -0.00647 -1.08139 D11 2.95459 0.00017 0.00000 0.01182 0.01182 2.96641 D12 0.00006 0.00000 0.00000 -0.00015 -0.00015 -0.00009 D13 2.23455 0.00051 0.00000 0.00316 0.00314 2.23769 D14 1.87970 0.00034 0.00000 0.00533 0.00534 1.88504 D15 0.72018 -0.00035 0.00000 0.00850 0.00852 0.72870 D16 -2.23435 -0.00051 0.00000 -0.00347 -0.00345 -2.23780 D17 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D18 -0.35471 -0.00017 0.00000 0.00201 0.00204 -0.35267 D19 1.07512 -0.00016 0.00000 0.00618 0.00618 1.08130 D20 -1.87942 -0.00032 0.00000 -0.00578 -0.00579 -1.88521 D21 0.35507 0.00019 0.00000 -0.00247 -0.00250 0.35258 D22 0.00023 0.00002 0.00000 -0.00030 -0.00030 -0.00007 D23 -2.80236 0.00014 0.00000 0.00336 0.00332 -2.79903 D24 -0.00027 0.00000 0.00000 0.00031 0.00031 0.00004 D25 -2.19162 0.00028 0.00000 0.00183 0.00190 -2.18972 D26 -1.76649 -0.00052 0.00000 -0.00034 -0.00046 -1.76695 D27 1.30556 0.00004 0.00000 0.00756 0.00754 1.31310 D28 -2.17553 -0.00010 0.00000 0.00450 0.00453 -2.17101 D29 1.91630 0.00018 0.00000 0.00603 0.00611 1.92241 D30 2.34144 -0.00062 0.00000 0.00386 0.00375 2.34519 D31 1.94489 -0.00019 0.00000 -0.00229 -0.00222 1.94266 D32 -2.93906 -0.00076 0.00000 -0.01355 -0.01357 -2.95263 D33 0.01357 -0.00066 0.00000 -0.00194 -0.00193 0.01164 D34 -0.98083 -0.00002 0.00000 -0.00070 -0.00079 -0.98162 D35 1.97180 0.00009 0.00000 0.01091 0.01085 1.98265 D36 0.63540 0.00039 0.00000 -0.03416 -0.03417 0.60123 D37 -2.69516 0.00049 0.00000 -0.02255 -0.02253 -2.71769 D38 2.80242 -0.00013 0.00000 -0.00341 -0.00337 2.79905 D39 2.19101 -0.00028 0.00000 -0.00105 -0.00111 2.18990 D40 -0.00027 0.00000 0.00000 0.00031 0.00031 0.00004 D41 1.76644 0.00055 0.00000 0.00041 0.00054 1.76698 D42 -1.30550 -0.00005 0.00000 -0.00762 -0.00761 -1.31311 D43 -1.91691 -0.00020 0.00000 -0.00526 -0.00535 -1.92226 D44 2.17499 0.00009 0.00000 -0.00391 -0.00393 2.17107 D45 -2.34148 0.00064 0.00000 -0.00380 -0.00370 -2.34518 D46 1.00126 -0.00035 0.00000 0.01244 0.01233 1.01358 D47 -0.40944 -0.00082 0.00000 0.00411 0.00407 -0.40537 D48 0.00038 0.00000 0.00000 -0.00047 -0.00047 -0.00009 D49 -0.04919 -0.00031 0.00000 0.00066 0.00063 -0.04857 D50 1.79957 0.00008 0.00000 -0.01313 -0.01319 1.78638 D51 -1.82229 -0.00037 0.00000 0.02293 0.02291 -1.79938 D52 0.45823 -0.00004 0.00000 -0.00124 -0.00132 0.45691 D53 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D54 0.40996 0.00082 0.00000 -0.00474 -0.00470 0.40526 D55 0.36038 0.00051 0.00000 -0.00361 -0.00360 0.35678 D56 2.20915 0.00090 0.00000 -0.01740 -0.01742 2.19173 D57 -1.41271 0.00045 0.00000 0.01866 0.01868 -1.39403 D58 0.86781 0.00078 0.00000 -0.00551 -0.00555 0.86226 D59 -0.35947 -0.00052 0.00000 0.00253 0.00252 -0.35695 D60 0.05035 0.00030 0.00000 -0.00205 -0.00202 0.04833 D61 0.00077 -0.00001 0.00000 -0.00092 -0.00092 -0.00015 D62 1.84954 0.00038 0.00000 -0.01471 -0.01474 1.83480 D63 -1.77232 -0.00007 0.00000 0.02135 0.02136 -1.75096 D64 0.50820 0.00026 0.00000 -0.00282 -0.00286 0.50533 D65 -2.20897 -0.00090 0.00000 0.01722 0.01724 -2.19172 D66 -1.79915 -0.00007 0.00000 0.01264 0.01270 -1.78645 D67 -1.84872 -0.00038 0.00000 0.01377 0.01380 -1.83492 D68 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D69 2.66137 -0.00044 0.00000 0.03604 0.03608 2.69745 D70 -1.34130 -0.00012 0.00000 0.01187 0.01186 -1.32944 D71 1.41313 -0.00044 0.00000 -0.01902 -0.01904 1.39409 D72 1.82295 0.00039 0.00000 -0.02360 -0.02358 1.79937 D73 1.77337 0.00008 0.00000 -0.02247 -0.02248 1.75089 D74 -2.66104 0.00046 0.00000 -0.03626 -0.03630 -2.69734 D75 0.00028 0.00002 0.00000 -0.00020 -0.00020 0.00008 D76 2.28080 0.00034 0.00000 -0.02437 -0.02442 2.25637 D77 -0.86746 -0.00078 0.00000 0.00507 0.00510 -0.86236 D78 -0.45764 0.00004 0.00000 0.00049 0.00056 -0.45708 D79 -0.50722 -0.00027 0.00000 0.00162 0.00166 -0.50556 D80 1.34155 0.00012 0.00000 -0.01217 -0.01216 1.32939 D81 -2.28031 -0.00033 0.00000 0.02389 0.02394 -2.25637 D82 0.00021 0.00000 0.00000 -0.00028 -0.00029 -0.00008 Item Value Threshold Converged? Maximum Force 0.008011 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.040142 0.001800 NO RMS Displacement 0.007943 0.001200 NO Predicted change in Energy= 4.344205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003806 -0.006981 -0.017267 2 6 0 0.019768 0.032446 1.363345 3 6 0 2.422425 0.032642 -0.133211 4 6 0 1.190328 -0.006898 -0.756328 5 1 0 -0.947913 0.129965 -0.555451 6 1 0 1.126901 0.130026 -1.847837 7 1 0 3.331610 0.210868 -0.724184 8 1 0 -0.911546 0.210547 1.918830 9 6 0 2.221368 1.867013 0.914173 10 1 0 3.183546 1.689236 1.417563 11 1 0 2.282382 2.429399 -0.028859 12 6 0 1.048257 1.866946 1.645001 13 1 0 1.076003 1.689140 2.730548 14 1 0 0.174769 2.429179 1.284158 15 1 0 2.591381 -0.469356 0.831659 16 1 0 0.811326 -0.469530 1.940394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.421720 2.830625 0.000000 4 C 1.397871 2.421729 1.381268 0.000000 5 H 1.101893 2.151208 3.398078 2.152012 0.000000 6 H 2.151999 3.398081 2.151234 1.101890 2.444405 7 H 3.409028 3.918917 1.098923 2.152568 4.283613 8 H 2.152593 1.098922 3.918913 3.409051 2.475860 9 C 3.049100 2.900764 2.121875 2.713883 3.901471 10 H 3.878999 3.571748 2.393430 3.402293 4.836638 11 H 3.335864 3.578133 2.403111 2.767189 3.999938 12 C 2.713967 2.121912 2.900870 3.049239 3.441481 13 H 3.402487 2.393639 3.571827 3.879165 4.162337 14 H 2.767275 2.403044 3.578307 3.336078 3.151342 15 H 2.762247 2.673517 1.100692 2.167607 3.848359 16 H 2.167596 1.100694 2.673510 2.762242 3.111841 6 7 8 9 10 6 H 0.000000 7 H 2.475858 0.000000 8 H 4.283635 4.998990 0.000000 9 C 3.441465 2.580634 3.683526 0.000000 10 H 4.162182 2.606641 4.382644 1.100361 0.000000 11 H 3.151338 2.550733 4.349479 1.099687 1.857977 12 C 3.901665 3.683658 2.580595 1.382135 2.154708 13 H 4.836841 4.382719 2.606813 2.154696 2.483076 14 H 4.000256 4.349712 2.550532 2.154411 3.101299 15 H 3.111857 1.852374 3.730242 2.366926 2.313755 16 H 3.848344 3.730248 1.852365 2.915610 3.249777 11 12 13 14 15 11 H 0.000000 12 C 2.154350 0.000000 13 H 3.101235 1.100362 0.000000 14 H 2.483153 1.099680 1.857935 0.000000 15 H 3.039531 2.915659 3.249808 3.800825 0.000000 16 H 3.800757 2.366963 2.313926 3.039467 2.097115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255539 0.699409 -0.286145 2 6 0 -0.384274 1.415449 0.511403 3 6 0 -0.385381 -1.415176 0.511403 4 6 0 -1.256099 -0.698462 -0.286139 5 1 0 -1.845440 1.222918 -1.055639 6 1 0 -1.846492 -1.221487 -1.055582 7 1 0 -0.276128 -2.499403 0.369464 8 1 0 -0.274122 2.499586 0.369479 9 6 0 1.457557 -0.691611 -0.251738 10 1 0 2.001729 -1.242373 0.530139 11 1 0 1.301869 -1.241961 -1.190986 12 6 0 1.458195 0.690524 -0.251683 13 1 0 2.002904 1.240702 0.530232 14 1 0 1.302949 1.241191 -1.190811 15 1 0 -0.087405 -1.048541 1.505542 16 1 0 -0.086616 1.048574 1.505551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753722 3.8528723 2.4502840 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 142.1699357188 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = 0.111652451050 A.U. after 15 cycles Convg = 0.7787D-08 -V/T = 1.0052 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 -0.000260985 -0.000010137 0.000365669 2 6 -0.000314349 -0.000711409 -0.000235908 3 6 -0.000077903 -0.000712263 -0.000396558 4 6 0.000435827 -0.000017043 -0.000067030 5 1 0.000009534 0.000088266 0.000004364 6 1 0.000003193 0.000091872 0.000009966 7 1 -0.000023059 0.000102526 0.000062682 8 1 0.000064172 0.000101062 0.000003845 9 6 -0.000038704 0.000840592 0.000396360 10 1 -0.000105353 -0.000167981 -0.000105368 11 1 -0.000031805 -0.000146862 -0.000043730 12 6 0.000374514 0.000821224 0.000142842 13 1 -0.000050540 -0.000177074 -0.000142615 14 1 -0.000021360 -0.000139556 -0.000054648 15 1 -0.000032829 0.000017382 0.000062105 16 1 0.000069646 0.000019402 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840592 RMS 0.000275245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284282 RMS 0.000058032 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04240 0.00086 0.00446 0.00476 0.00596 Eigenvalues --- 0.00723 0.00858 0.01000 0.01163 0.01173 Eigenvalues --- 0.01265 0.01308 0.01597 0.01848 0.02037 Eigenvalues --- 0.02166 0.02312 0.02610 0.02832 0.03702 Eigenvalues --- 0.04198 0.04768 0.05359 0.05574 0.06919 Eigenvalues --- 0.06989 0.08207 0.08906 0.24349 0.24767 Eigenvalues --- 0.27646 0.28124 0.28484 0.28745 0.30254 Eigenvalues --- 0.30359 0.34886 0.35791 0.40279 0.49607 Eigenvalues --- 0.51083 0.70558 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33450 0.33267 0.21036 0.20780 0.18208 D36 D74 D69 D6 D37 1 -0.18160 -0.17068 0.17027 0.15495 -0.15494 RFO step: Lambda0=8.873866759D-06 Lambda=-4.47151888D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135421 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 -0.00016 0.00000 0.00097 0.00097 2.61118 R2 2.64159 0.00028 0.00000 -0.00070 -0.00070 2.64089 R3 2.08228 0.00000 0.00000 -0.00009 -0.00009 2.08219 R4 5.12865 0.00006 0.00000 -0.00506 -0.00506 5.12359 R5 5.22939 -0.00004 0.00000 -0.00275 -0.00275 5.22664 R6 2.07666 -0.00005 0.00000 -0.00005 -0.00005 2.07662 R7 4.00983 0.00022 0.00000 -0.00490 -0.00490 4.00493 R8 4.52332 0.00005 0.00000 -0.00590 -0.00589 4.51743 R9 4.54110 0.00008 0.00000 -0.00050 -0.00049 4.54060 R10 2.08001 0.00002 0.00000 0.00020 0.00020 2.08021 R11 2.61022 -0.00016 0.00000 0.00097 0.00097 2.61119 R12 2.07666 -0.00005 0.00000 -0.00005 -0.00005 2.07662 R13 4.00976 0.00022 0.00000 -0.00491 -0.00491 4.00486 R14 4.52293 0.00005 0.00000 -0.00552 -0.00552 4.51740 R15 4.54122 0.00008 0.00000 -0.00060 -0.00059 4.54063 R16 2.08001 0.00002 0.00000 0.00020 0.00021 2.08021 R17 2.08227 0.00000 0.00000 -0.00008 -0.00008 2.08219 R18 5.12850 0.00006 0.00000 -0.00491 -0.00491 5.12359 R19 5.22923 -0.00004 0.00000 -0.00255 -0.00255 5.22668 R20 4.87669 0.00003 0.00000 -0.00818 -0.00818 4.86851 R21 4.87662 0.00003 0.00000 -0.00799 -0.00799 4.86863 R22 2.07938 -0.00013 0.00000 -0.00022 -0.00022 2.07916 R23 2.07811 -0.00006 0.00000 -0.00009 -0.00009 2.07801 R24 2.61186 -0.00013 0.00000 0.00130 0.00130 2.61316 R25 4.47284 0.00010 0.00000 0.00413 0.00412 4.47697 R26 2.07938 -0.00013 0.00000 -0.00022 -0.00022 2.07916 R27 2.07809 -0.00006 0.00000 -0.00008 -0.00008 2.07801 R28 4.47291 0.00010 0.00000 0.00408 0.00408 4.47699 A1 2.11606 -0.00002 0.00000 -0.00093 -0.00093 2.11513 A2 2.08819 -0.00001 0.00000 -0.00008 -0.00008 2.08811 A3 2.06563 0.00003 0.00000 0.00076 0.00076 2.06639 A4 1.56792 -0.00004 0.00000 0.00015 0.00015 1.56807 A5 1.76823 -0.00003 0.00000 0.00004 0.00004 1.76827 A6 2.14806 -0.00003 0.00000 -0.00218 -0.00218 2.14587 A7 1.74533 -0.00002 0.00000 -0.00243 -0.00243 1.74290 A8 2.09448 0.00002 0.00000 -0.00020 -0.00020 2.09428 A9 2.20902 -0.00005 0.00000 -0.00005 -0.00005 2.20897 A10 2.11683 0.00001 0.00000 -0.00063 -0.00063 2.11620 A11 1.54386 -0.00006 0.00000 -0.00207 -0.00207 1.54180 A12 1.48035 -0.00006 0.00000 -0.00189 -0.00189 1.47846 A13 2.00244 0.00002 0.00000 0.00023 0.00023 2.00268 A14 0.79547 -0.00005 0.00000 0.00068 0.00068 0.79615 A15 1.26491 -0.00003 0.00000 0.00405 0.00405 1.26896 A16 2.01058 -0.00008 0.00000 0.00460 0.00460 2.01519 A17 2.09444 0.00002 0.00000 -0.00016 -0.00016 2.09428 A18 2.20902 -0.00005 0.00000 -0.00002 -0.00002 2.20900 A19 2.11685 0.00001 0.00000 -0.00065 -0.00065 2.11620 A20 1.54388 -0.00006 0.00000 -0.00214 -0.00214 1.54175 A21 1.48049 -0.00006 0.00000 -0.00204 -0.00204 1.47844 A22 2.00246 0.00002 0.00000 0.00021 0.00021 2.00267 A23 0.79552 -0.00005 0.00000 0.00063 0.00063 0.79615 A24 1.26493 -0.00003 0.00000 0.00407 0.00407 1.26900 A25 2.01059 -0.00007 0.00000 0.00462 0.00462 2.01521 A26 2.11604 -0.00002 0.00000 -0.00092 -0.00092 2.11513 A27 2.06562 0.00003 0.00000 0.00079 0.00078 2.06640 A28 1.56787 -0.00004 0.00000 0.00023 0.00023 1.56811 A29 1.76811 -0.00004 0.00000 0.00017 0.00017 1.76828 A30 2.08824 -0.00001 0.00000 -0.00012 -0.00012 2.08811 A31 2.14815 -0.00003 0.00000 -0.00227 -0.00227 2.14587 A32 1.74541 -0.00002 0.00000 -0.00251 -0.00251 1.74290 A33 1.91919 0.00000 0.00000 -0.00033 -0.00034 1.91886 A34 0.83596 -0.00004 0.00000 0.00127 0.00127 0.83723 A35 2.09699 -0.00008 0.00000 0.00029 0.00029 2.09728 A36 1.57378 0.00004 0.00000 -0.00029 -0.00029 1.57349 A37 0.87155 -0.00004 0.00000 0.00043 0.00042 0.87197 A38 1.38020 -0.00004 0.00000 -0.00079 -0.00079 1.37941 A39 1.32833 -0.00004 0.00000 0.00143 0.00143 1.32976 A40 2.34735 0.00000 0.00000 0.00065 0.00065 2.34800 A41 0.76286 -0.00001 0.00000 0.00072 0.00072 0.76358 A42 2.01132 0.00001 0.00000 0.00050 0.00050 2.01183 A43 2.09471 0.00000 0.00000 -0.00047 -0.00047 2.09424 A44 1.28677 -0.00003 0.00000 -0.00008 -0.00008 1.28669 A45 2.09504 0.00003 0.00000 -0.00046 -0.00046 2.09458 A46 2.05583 -0.00005 0.00000 0.00183 0.00182 2.05765 A47 1.72245 -0.00001 0.00000 -0.00073 -0.00073 1.72172 A48 0.83596 -0.00004 0.00000 0.00126 0.00126 0.83722 A49 1.57361 0.00004 0.00000 -0.00009 -0.00009 1.57352 A50 2.09713 -0.00009 0.00000 0.00012 0.00012 2.09725 A51 0.87152 -0.00004 0.00000 0.00045 0.00045 0.87197 A52 1.91904 0.00000 0.00000 -0.00014 -0.00014 1.91891 A53 2.34721 0.00000 0.00000 0.00082 0.00082 2.34803 A54 1.38040 -0.00004 0.00000 -0.00098 -0.00098 1.37941 A55 1.32818 -0.00004 0.00000 0.00153 0.00153 1.32970 A56 0.76286 -0.00001 0.00000 0.00070 0.00070 0.76356 A57 2.09469 0.00000 0.00000 -0.00045 -0.00045 2.09424 A58 2.09515 0.00003 0.00000 -0.00057 -0.00057 2.09458 A59 1.72237 0.00000 0.00000 -0.00059 -0.00059 1.72178 A60 2.01126 0.00001 0.00000 0.00057 0.00057 2.01183 A61 1.28690 -0.00003 0.00000 -0.00025 -0.00025 1.28665 A62 2.05570 -0.00006 0.00000 0.00189 0.00189 2.05759 D1 2.95262 -0.00008 0.00000 -0.00179 -0.00179 2.95083 D2 0.98159 0.00003 0.00000 0.00170 0.00170 0.98329 D3 -0.60122 0.00009 0.00000 -0.00343 -0.00343 -0.60465 D4 -0.01159 -0.00009 0.00000 -0.00021 -0.00021 -0.01179 D5 -1.98262 0.00003 0.00000 0.00328 0.00328 -1.97934 D6 2.71776 0.00008 0.00000 -0.00185 -0.00185 2.71591 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -2.96652 0.00000 0.00000 0.00170 0.00170 -2.96483 D9 -0.72874 -0.00005 0.00000 -0.00057 -0.00057 -0.72931 D10 -1.08139 -0.00003 0.00000 -0.00091 -0.00091 -1.08230 D11 2.96641 0.00000 0.00000 -0.00163 -0.00163 2.96478 D12 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D13 2.23769 -0.00005 0.00000 -0.00221 -0.00221 2.23548 D14 1.88504 -0.00003 0.00000 -0.00255 -0.00255 1.88250 D15 0.72870 0.00005 0.00000 0.00059 0.00059 0.72928 D16 -2.23780 0.00005 0.00000 0.00227 0.00228 -2.23553 D17 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D18 -0.35267 0.00002 0.00000 -0.00033 -0.00033 -0.35300 D19 1.08130 0.00003 0.00000 0.00097 0.00097 1.08226 D20 -1.88521 0.00003 0.00000 0.00266 0.00266 -1.88255 D21 0.35258 -0.00002 0.00000 0.00039 0.00039 0.35297 D22 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D23 -2.79903 0.00001 0.00000 0.00056 0.00056 -2.79848 D24 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D25 -2.18972 0.00000 0.00000 0.00055 0.00055 -2.18918 D26 -1.76695 0.00003 0.00000 0.00075 0.00075 -1.76620 D27 1.31310 0.00001 0.00000 0.00044 0.00044 1.31354 D28 -2.17101 0.00000 0.00000 -0.00014 -0.00014 -2.17115 D29 1.92241 0.00001 0.00000 0.00042 0.00042 1.92284 D30 2.34519 0.00004 0.00000 0.00063 0.00063 2.34582 D31 1.94266 0.00001 0.00000 0.00091 0.00091 1.94357 D32 -2.95263 0.00008 0.00000 0.00179 0.00179 -2.95084 D33 0.01164 0.00009 0.00000 0.00017 0.00017 0.01181 D34 -0.98162 -0.00003 0.00000 -0.00172 -0.00173 -0.98334 D35 1.98265 -0.00003 0.00000 -0.00335 -0.00335 1.97930 D36 0.60123 -0.00009 0.00000 0.00343 0.00343 0.60466 D37 -2.71769 -0.00008 0.00000 0.00181 0.00181 -2.71588 D38 2.79905 -0.00001 0.00000 -0.00058 -0.00058 2.79847 D39 2.18990 0.00000 0.00000 -0.00068 -0.00068 2.18921 D40 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D41 1.76698 -0.00004 0.00000 -0.00081 -0.00080 1.76618 D42 -1.31311 -0.00001 0.00000 -0.00040 -0.00040 -1.31352 D43 -1.92226 0.00000 0.00000 -0.00050 -0.00051 -1.92277 D44 2.17107 0.00000 0.00000 0.00016 0.00016 2.17122 D45 -2.34518 -0.00004 0.00000 -0.00063 -0.00062 -2.34581 D46 1.01358 0.00003 0.00000 -0.00181 -0.00181 1.01178 D47 -0.40537 0.00002 0.00000 -0.00113 -0.00113 -0.40650 D48 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D49 -0.04857 0.00001 0.00000 0.00020 0.00020 -0.04837 D50 1.78638 -0.00005 0.00000 -0.00124 -0.00124 1.78515 D51 -1.79938 0.00005 0.00000 -0.00224 -0.00224 -1.80162 D52 0.45691 -0.00001 0.00000 -0.00061 -0.00062 0.45630 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 0.40526 -0.00002 0.00000 0.00120 0.00120 0.40646 D55 0.35678 -0.00001 0.00000 0.00134 0.00134 0.35812 D56 2.19173 -0.00007 0.00000 -0.00009 -0.00009 2.19164 D57 -1.39403 0.00003 0.00000 -0.00110 -0.00110 -1.39513 D58 0.86226 -0.00003 0.00000 0.00053 0.00053 0.86279 D59 -0.35695 0.00001 0.00000 -0.00124 -0.00124 -0.35819 D60 0.04833 -0.00001 0.00000 -0.00005 -0.00005 0.04828 D61 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00006 D62 1.83480 -0.00007 0.00000 -0.00134 -0.00135 1.83346 D63 -1.75096 0.00003 0.00000 -0.00235 -0.00235 -1.75331 D64 0.50533 -0.00003 0.00000 -0.00072 -0.00073 0.50461 D65 -2.19172 0.00007 0.00000 0.00005 0.00005 -2.19167 D66 -1.78645 0.00005 0.00000 0.00125 0.00125 -1.78520 D67 -1.83492 0.00007 0.00000 0.00138 0.00139 -1.83354 D68 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D69 2.69745 0.00010 0.00000 -0.00106 -0.00106 2.69639 D70 -1.32944 0.00004 0.00000 0.00057 0.00057 -1.32887 D71 1.39409 -0.00003 0.00000 0.00103 0.00103 1.39512 D72 1.79937 -0.00005 0.00000 0.00222 0.00222 1.80159 D73 1.75089 -0.00003 0.00000 0.00236 0.00236 1.75325 D74 -2.69734 -0.00010 0.00000 0.00092 0.00092 -2.69642 D75 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D76 2.25637 -0.00006 0.00000 0.00155 0.00155 2.25792 D77 -0.86236 0.00003 0.00000 -0.00046 -0.00046 -0.86282 D78 -0.45708 0.00001 0.00000 0.00073 0.00074 -0.45635 D79 -0.50556 0.00003 0.00000 0.00087 0.00087 -0.50468 D80 1.32939 -0.00004 0.00000 -0.00056 -0.00056 1.32883 D81 -2.25637 0.00006 0.00000 -0.00157 -0.00157 -2.25794 D82 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005916 0.001800 NO RMS Displacement 0.001354 0.001200 NO Predicted change in Energy= 2.202079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004154 -0.006535 -0.016980 2 6 0 0.021422 0.032552 1.364137 3 6 0 2.422346 0.032794 -0.131370 4 6 0 1.190355 -0.006424 -0.755854 5 1 0 -0.947807 0.132210 -0.554182 6 1 0 1.127928 0.132370 -1.847139 7 1 0 3.331801 0.212765 -0.721355 8 1 0 -0.909142 0.212357 1.920282 9 6 0 2.220671 1.866204 0.912313 10 1 0 3.182507 1.688624 1.416177 11 1 0 2.281450 2.429323 -0.030240 12 6 0 1.046939 1.866074 1.643447 13 1 0 1.075141 1.688371 2.728880 14 1 0 0.174055 2.429091 1.282490 15 1 0 2.590572 -0.472472 0.832046 16 1 0 0.812018 -0.472660 1.939881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 C 2.421216 2.828601 0.000000 4 C 1.397501 2.421216 1.381782 0.000000 5 H 1.101846 2.151577 3.398027 2.152122 0.000000 6 H 2.152126 3.398031 2.151580 1.101845 2.445489 7 H 3.408441 3.916677 1.098899 2.152911 4.283629 8 H 2.152907 1.098898 3.916674 3.408440 2.476064 9 C 3.046914 2.898814 2.119278 2.711285 3.898281 10 H 3.876781 3.568998 2.390507 3.399938 4.833656 11 H 3.334615 3.577224 2.402797 2.765840 3.997418 12 C 2.711288 2.119317 2.898731 3.046878 3.437277 13 H 3.399922 2.390520 3.568883 3.876723 4.158419 14 H 2.765820 2.402782 3.577157 3.334583 3.147634 15 H 2.761794 2.671835 1.100802 2.167772 3.848038 16 H 2.167769 1.100800 2.671839 2.761794 3.111784 6 7 8 9 10 6 H 0.000000 7 H 2.476067 0.000000 8 H 4.283634 4.996383 0.000000 9 C 3.437272 2.576303 3.680617 0.000000 10 H 4.158420 2.601825 4.378935 1.100246 0.000000 11 H 3.147654 2.548334 4.347339 1.099638 1.858134 12 C 3.898266 3.680532 2.576368 1.382825 2.154946 13 H 4.833619 4.378818 2.601889 2.154943 2.482776 14 H 3.997422 4.347281 2.548333 2.154649 3.101120 15 H 3.111783 1.852572 3.728438 2.369108 2.315585 16 H 3.848036 3.728443 1.852572 2.917274 3.250328 11 12 13 14 15 11 H 0.000000 12 C 2.154645 0.000000 13 H 3.101119 1.100245 0.000000 14 H 2.482816 1.099638 1.858135 0.000000 15 H 3.042944 2.917186 3.250192 3.802831 0.000000 16 H 3.802909 2.369122 2.315558 3.042913 2.095365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255212 -0.698462 -0.286691 2 6 0 0.384138 -1.414230 0.512194 3 6 0 0.383447 1.414370 0.512216 4 6 0 1.254879 0.699039 -0.286676 5 1 0 1.843390 -1.222304 -1.057211 6 1 0 1.842831 1.223185 -1.057161 7 1 0 0.271534 2.498237 0.369786 8 1 0 0.272739 -2.498145 0.369736 9 6 0 -1.456173 0.691096 -0.251991 10 1 0 -2.000694 1.240953 0.530119 11 1 0 -1.301900 1.241115 -1.191610 12 6 0 -1.455846 -0.691729 -0.251976 13 1 0 -2.000089 -1.241823 0.530158 14 1 0 -1.301315 -1.241701 -1.191579 15 1 0 0.089520 1.047671 1.507657 16 1 0 0.090041 -1.047694 1.507644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763344 3.8583429 2.4540808 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 142.1987346270 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = 0.111654765958 A.U. after 17 cycles Convg = 0.2379D-08 -V/T = 1.0052 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 0.000010499 -0.000016109 -0.000098617 2 6 -0.000001519 0.000007507 0.000088838 3 6 0.000081209 0.000007853 0.000036275 4 6 -0.000090849 -0.000017767 -0.000033228 5 1 0.000006068 0.000012002 -0.000011999 6 1 -0.000013635 0.000013122 0.000000427 7 1 0.000005395 -0.000013773 0.000006478 8 1 0.000003737 -0.000012566 0.000008274 9 6 0.000106322 0.000003849 -0.000019297 10 1 -0.000008548 0.000002421 0.000000303 11 1 -0.000008771 -0.000031453 -0.000018104 12 6 -0.000065671 0.000006398 0.000089620 13 1 0.000003859 0.000002692 -0.000006978 14 1 -0.000011894 -0.000030990 -0.000015868 15 1 -0.000011355 0.000033510 -0.000011453 16 1 -0.000004847 0.000033304 -0.000014670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106322 RMS 0.000037244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088310 RMS 0.000012188 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04268 0.00086 0.00446 0.00457 0.00634 Eigenvalues --- 0.00723 0.00858 0.01000 0.01168 0.01189 Eigenvalues --- 0.01266 0.01308 0.01597 0.01823 0.02050 Eigenvalues --- 0.02183 0.02312 0.02610 0.02832 0.03702 Eigenvalues --- 0.04192 0.04768 0.05358 0.05574 0.06918 Eigenvalues --- 0.06988 0.08204 0.08905 0.24344 0.24766 Eigenvalues --- 0.27642 0.28122 0.28484 0.28742 0.30254 Eigenvalues --- 0.30354 0.34891 0.35791 0.40353 0.49606 Eigenvalues --- 0.51084 0.70564 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.33549 0.33353 0.21524 0.21245 0.18082 D36 D74 D69 R8 R14 1 -0.18035 -0.16838 0.16805 0.15351 0.15233 RFO step: Lambda0=4.926904679D-09 Lambda=-2.09380525D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019658 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 0.00007 0.00000 0.00010 0.00010 2.61128 R2 2.64089 -0.00002 0.00000 -0.00002 -0.00002 2.64088 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 5.12359 0.00002 0.00000 0.00026 0.00026 5.12385 R5 5.22664 0.00000 0.00000 -0.00116 -0.00116 5.22549 R6 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07658 R7 4.00493 -0.00001 0.00000 -0.00008 -0.00008 4.00485 R8 4.51743 -0.00001 0.00000 0.00080 0.00080 4.51823 R9 4.54060 -0.00001 0.00000 -0.00118 -0.00118 4.53942 R10 2.08021 -0.00002 0.00000 -0.00006 -0.00006 2.08015 R11 2.61119 0.00007 0.00000 0.00010 0.00010 2.61129 R12 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R13 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00482 R14 4.51740 -0.00001 0.00000 0.00081 0.00081 4.51822 R15 4.54063 -0.00001 0.00000 -0.00123 -0.00123 4.53940 R16 2.08021 -0.00002 0.00000 -0.00006 -0.00006 2.08015 R17 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R18 5.12359 0.00002 0.00000 0.00024 0.00024 5.12383 R19 5.22668 0.00000 0.00000 -0.00122 -0.00122 5.22546 R20 4.86851 0.00000 0.00000 0.00002 0.00002 4.86853 R21 4.86863 0.00000 0.00000 -0.00008 -0.00008 4.86855 R22 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07912 R23 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07801 R24 2.61316 0.00009 0.00000 0.00011 0.00011 2.61327 R25 4.47697 -0.00002 0.00000 -0.00064 -0.00064 4.47633 R26 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07912 R27 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07801 R28 4.47699 -0.00002 0.00000 -0.00065 -0.00065 4.47634 A1 2.11513 0.00001 0.00000 -0.00006 -0.00006 2.11507 A2 2.08811 0.00000 0.00000 0.00007 0.00007 2.08819 A3 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A4 1.56807 0.00001 0.00000 0.00003 0.00003 1.56810 A5 1.76827 0.00001 0.00000 0.00005 0.00005 1.76832 A6 2.14587 0.00000 0.00000 -0.00007 -0.00007 2.14581 A7 1.74290 0.00000 0.00000 -0.00011 -0.00011 1.74278 A8 2.09428 0.00001 0.00000 0.00014 0.00014 2.09442 A9 2.20897 -0.00001 0.00000 0.00004 0.00004 2.20901 A10 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A11 1.54180 0.00000 0.00000 -0.00013 -0.00013 1.54167 A12 1.47846 0.00001 0.00000 0.00012 0.00012 1.47857 A13 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00264 A14 0.79615 0.00000 0.00000 0.00005 0.00005 0.79620 A15 1.26896 0.00000 0.00000 -0.00009 -0.00009 1.26888 A16 2.01519 0.00000 0.00000 -0.00012 -0.00012 2.01507 A17 2.09428 0.00001 0.00000 0.00014 0.00014 2.09442 A18 2.20900 -0.00001 0.00000 0.00001 0.00001 2.20901 A19 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A20 1.54175 0.00000 0.00000 -0.00007 -0.00007 1.54168 A21 1.47844 0.00001 0.00000 0.00014 0.00014 1.47858 A22 2.00267 0.00000 0.00000 -0.00004 -0.00004 2.00264 A23 0.79615 0.00000 0.00000 0.00006 0.00006 0.79621 A24 1.26900 0.00000 0.00000 -0.00011 -0.00011 1.26888 A25 2.01521 0.00000 0.00000 -0.00013 -0.00013 2.01508 A26 2.11513 0.00001 0.00000 -0.00006 -0.00006 2.11507 A27 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A28 1.56811 0.00001 0.00000 0.00000 0.00000 1.56810 A29 1.76828 0.00001 0.00000 0.00005 0.00005 1.76833 A30 2.08811 0.00000 0.00000 0.00007 0.00007 2.08819 A31 2.14587 0.00000 0.00000 -0.00006 -0.00006 2.14581 A32 1.74290 0.00000 0.00000 -0.00012 -0.00012 1.74278 A33 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A34 0.83723 0.00001 0.00000 0.00002 0.00002 0.83725 A35 2.09728 0.00001 0.00000 0.00046 0.00046 2.09774 A36 1.57349 -0.00001 0.00000 0.00001 0.00001 1.57350 A37 0.87197 0.00001 0.00000 0.00001 0.00001 0.87198 A38 1.37941 0.00000 0.00000 0.00029 0.00029 1.37970 A39 1.32976 0.00000 0.00000 -0.00043 -0.00043 1.32933 A40 2.34800 0.00000 0.00000 -0.00001 -0.00001 2.34799 A41 0.76358 0.00000 0.00000 0.00001 0.00001 0.76359 A42 2.01183 0.00000 0.00000 0.00010 0.00010 2.01193 A43 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A44 1.28669 0.00000 0.00000 0.00052 0.00052 1.28720 A45 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09455 A46 2.05765 -0.00001 0.00000 -0.00055 -0.00055 2.05710 A47 1.72172 0.00000 0.00000 -0.00006 -0.00006 1.72165 A48 0.83722 0.00001 0.00000 0.00003 0.00003 0.83725 A49 1.57352 -0.00001 0.00000 -0.00003 -0.00003 1.57348 A50 2.09725 0.00001 0.00000 0.00048 0.00048 2.09773 A51 0.87197 0.00001 0.00000 0.00001 0.00001 0.87197 A52 1.91891 0.00000 0.00000 -0.00007 -0.00007 1.91884 A53 2.34803 0.00000 0.00000 -0.00006 -0.00006 2.34797 A54 1.37941 0.00000 0.00000 0.00028 0.00028 1.37969 A55 1.32970 0.00000 0.00000 -0.00038 -0.00038 1.32933 A56 0.76356 0.00000 0.00000 0.00002 0.00002 0.76358 A57 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A58 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09456 A59 1.72178 0.00000 0.00000 -0.00015 -0.00015 1.72164 A60 2.01183 0.00001 0.00000 0.00010 0.00010 2.01193 A61 1.28665 0.00000 0.00000 0.00055 0.00055 1.28720 A62 2.05759 -0.00001 0.00000 -0.00049 -0.00049 2.05710 D1 2.95083 0.00000 0.00000 0.00014 0.00014 2.95098 D2 0.98329 0.00000 0.00000 0.00015 0.00015 0.98344 D3 -0.60465 0.00001 0.00000 0.00028 0.00028 -0.60437 D4 -0.01179 0.00000 0.00000 0.00032 0.00032 -0.01148 D5 -1.97934 0.00000 0.00000 0.00032 0.00032 -1.97902 D6 2.71591 0.00001 0.00000 0.00046 0.00046 2.71636 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.96483 0.00000 0.00000 0.00019 0.00019 -2.96464 D9 -0.72931 0.00000 0.00000 0.00010 0.00010 -0.72921 D10 -1.08230 0.00000 0.00000 0.00006 0.00006 -1.08223 D11 2.96478 0.00000 0.00000 -0.00014 -0.00014 2.96464 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 2.23548 0.00000 0.00000 -0.00006 -0.00006 2.23542 D14 1.88250 0.00000 0.00000 -0.00010 -0.00010 1.88240 D15 0.72928 0.00000 0.00000 -0.00006 -0.00006 0.72922 D16 -2.23553 0.00000 0.00000 0.00011 0.00011 -2.23542 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -0.35300 0.00000 0.00000 -0.00002 -0.00002 -0.35302 D19 1.08226 0.00000 0.00000 -0.00002 -0.00002 1.08224 D20 -1.88255 0.00000 0.00000 0.00015 0.00015 -1.88240 D21 0.35297 0.00000 0.00000 0.00006 0.00006 0.35302 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 -2.79848 0.00001 0.00000 0.00012 0.00012 -2.79835 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D25 -2.18918 0.00000 0.00000 -0.00022 -0.00022 -2.18940 D26 -1.76620 -0.00001 0.00000 0.00014 0.00014 -1.76606 D27 1.31354 0.00001 0.00000 0.00018 0.00018 1.31372 D28 -2.17115 0.00000 0.00000 0.00003 0.00003 -2.17112 D29 1.92284 0.00000 0.00000 -0.00016 -0.00016 1.92268 D30 2.34582 0.00000 0.00000 0.00019 0.00019 2.34601 D31 1.94357 0.00000 0.00000 0.00037 0.00037 1.94394 D32 -2.95084 0.00000 0.00000 -0.00015 -0.00015 -2.95099 D33 0.01181 -0.00001 0.00000 -0.00034 -0.00034 0.01147 D34 -0.98334 0.00000 0.00000 -0.00010 -0.00010 -0.98344 D35 1.97930 0.00000 0.00000 -0.00029 -0.00029 1.97902 D36 0.60466 -0.00001 0.00000 -0.00029 -0.00029 0.60437 D37 -2.71588 -0.00001 0.00000 -0.00048 -0.00048 -2.71635 D38 2.79847 -0.00001 0.00000 -0.00012 -0.00012 2.79835 D39 2.18921 0.00000 0.00000 0.00018 0.00018 2.18939 D40 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D41 1.76618 0.00001 0.00000 -0.00012 -0.00012 1.76606 D42 -1.31352 -0.00001 0.00000 -0.00020 -0.00020 -1.31372 D43 -1.92277 0.00000 0.00000 0.00010 0.00010 -1.92267 D44 2.17122 0.00000 0.00000 -0.00011 -0.00011 2.17111 D45 -2.34581 0.00000 0.00000 -0.00020 -0.00020 -2.34601 D46 1.01178 0.00000 0.00000 -0.00003 -0.00003 1.01174 D47 -0.40650 -0.00001 0.00000 0.00003 0.00003 -0.40647 D48 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D49 -0.04837 0.00000 0.00000 0.00018 0.00018 -0.04819 D50 1.78515 0.00000 0.00000 0.00060 0.00060 1.78575 D51 -1.80162 0.00001 0.00000 0.00085 0.00085 -1.80078 D52 0.45630 0.00000 0.00000 0.00005 0.00005 0.45635 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 0.40646 0.00001 0.00000 0.00002 0.00002 0.40648 D55 0.35812 0.00001 0.00000 0.00016 0.00016 0.35828 D56 2.19164 0.00001 0.00000 0.00058 0.00058 2.19222 D57 -1.39513 0.00002 0.00000 0.00083 0.00083 -1.39430 D58 0.86279 0.00001 0.00000 0.00003 0.00003 0.86282 D59 -0.35819 -0.00001 0.00000 -0.00009 -0.00009 -0.35828 D60 0.04828 0.00000 0.00000 -0.00009 -0.00009 0.04820 D61 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D62 1.83346 0.00000 0.00000 0.00048 0.00048 1.83394 D63 -1.75331 0.00001 0.00000 0.00073 0.00073 -1.75258 D64 0.50461 0.00000 0.00000 -0.00007 -0.00007 0.50454 D65 -2.19167 -0.00001 0.00000 -0.00056 -0.00056 -2.19223 D66 -1.78520 0.00000 0.00000 -0.00056 -0.00056 -1.78576 D67 -1.83354 0.00000 0.00000 -0.00041 -0.00041 -1.83395 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D69 2.69639 0.00001 0.00000 0.00026 0.00026 2.69665 D70 -1.32887 0.00000 0.00000 -0.00054 -0.00054 -1.32942 D71 1.39512 -0.00002 0.00000 -0.00081 -0.00081 1.39431 D72 1.80159 -0.00001 0.00000 -0.00081 -0.00081 1.80079 D73 1.75325 -0.00001 0.00000 -0.00066 -0.00066 1.75259 D74 -2.69642 -0.00001 0.00000 -0.00024 -0.00024 -2.69665 D75 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D76 2.25792 -0.00001 0.00000 -0.00079 -0.00079 2.25713 D77 -0.86282 -0.00001 0.00000 0.00000 0.00000 -0.86282 D78 -0.45635 0.00000 0.00000 0.00000 0.00000 -0.45635 D79 -0.50468 0.00000 0.00000 0.00015 0.00015 -0.50454 D80 1.32883 0.00000 0.00000 0.00057 0.00057 1.32940 D81 -2.25794 0.00001 0.00000 0.00082 0.00082 -2.25712 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.022265D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,14) 2.7658 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3905 -DE/DX = 0.0 ! ! R9 R(2,14) 2.4028 -DE/DX = 0.0 ! ! R10 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3818 -DE/DX = 0.0001 ! ! R12 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3905 -DE/DX = 0.0 ! ! R15 R(3,11) 2.4028 -DE/DX = 0.0 ! ! R16 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R17 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R18 R(4,9) 2.7113 -DE/DX = 0.0 ! ! R19 R(4,11) 2.7658 -DE/DX = 0.0 ! ! R20 R(7,9) 2.5763 -DE/DX = 0.0 ! ! R21 R(8,12) 2.5764 -DE/DX = 0.0 ! ! R22 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R24 R(9,12) 1.3828 -DE/DX = 0.0001 ! ! R25 R(9,15) 2.3691 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R28 R(12,16) 2.3691 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.188 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.64 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3956 -DE/DX = 0.0 ! ! A4 A(4,1,12) 89.844 -DE/DX = 0.0 ! ! A5 A(4,1,14) 101.3145 -DE/DX = 0.0 ! ! A6 A(5,1,12) 122.9496 -DE/DX = 0.0 ! ! A7 A(5,1,14) 99.8605 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.9932 -DE/DX = 0.0 ! ! A9 A(1,2,13) 126.5645 -DE/DX = 0.0 ! ! A10 A(1,2,16) 121.2495 -DE/DX = 0.0 ! ! A11 A(8,2,13) 88.3385 -DE/DX = 0.0 ! ! A12 A(8,2,14) 84.7093 -DE/DX = 0.0 ! ! A13 A(8,2,16) 114.745 -DE/DX = 0.0 ! ! A14 A(13,2,14) 45.6161 -DE/DX = 0.0 ! ! A15 A(13,2,16) 72.7061 -DE/DX = 0.0 ! ! A16 A(14,2,16) 115.4616 -DE/DX = 0.0 ! ! A17 A(4,3,7) 119.9932 -DE/DX = 0.0 ! ! A18 A(4,3,10) 126.5664 -DE/DX = 0.0 ! ! A19 A(4,3,15) 121.2494 -DE/DX = 0.0 ! ! A20 A(7,3,10) 88.3355 -DE/DX = 0.0 ! ! A21 A(7,3,11) 84.7086 -DE/DX = 0.0 ! ! A22 A(7,3,15) 114.7448 -DE/DX = 0.0 ! ! A23 A(10,3,11) 45.6161 -DE/DX = 0.0 ! ! A24 A(10,3,15) 72.7081 -DE/DX = 0.0 ! ! A25 A(11,3,15) 115.4629 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1878 -DE/DX = 0.0 ! ! A27 A(1,4,6) 118.396 -DE/DX = 0.0 ! ! A28 A(1,4,9) 89.8458 -DE/DX = 0.0 ! ! A29 A(1,4,11) 101.3152 -DE/DX = 0.0 ! ! A30 A(3,4,6) 119.64 -DE/DX = 0.0 ! ! A31 A(6,4,9) 122.9495 -DE/DX = 0.0 ! ! A32 A(6,4,11) 99.8607 -DE/DX = 0.0 ! ! A33 A(3,9,12) 109.9423 -DE/DX = 0.0 ! ! A34 A(4,9,7) 47.9696 -DE/DX = 0.0 ! ! A35 A(4,9,10) 120.1652 -DE/DX = 0.0 ! ! A36 A(4,9,12) 90.1543 -DE/DX = 0.0 ! ! A37 A(4,9,15) 49.9602 -DE/DX = 0.0 ! ! A38 A(7,9,10) 79.0343 -DE/DX = 0.0 ! ! A39 A(7,9,11) 76.1895 -DE/DX = 0.0 ! ! A40 A(7,9,12) 134.5303 -DE/DX = 0.0 ! ! A41 A(7,9,15) 43.7498 -DE/DX = 0.0 ! ! A42 A(10,9,11) 115.2691 -DE/DX = 0.0 ! ! A43 A(10,9,12) 119.9912 -DE/DX = 0.0 ! ! A44 A(10,9,15) 73.7217 -DE/DX = 0.0 ! ! A45 A(11,9,12) 120.0104 -DE/DX = 0.0 ! ! A46 A(11,9,15) 117.8946 -DE/DX = 0.0 ! ! A47 A(12,9,15) 98.6471 -DE/DX = 0.0 ! ! A48 A(1,12,8) 47.969 -DE/DX = 0.0 ! ! A49 A(1,12,9) 90.1558 -DE/DX = 0.0 ! ! A50 A(1,12,13) 120.1638 -DE/DX = 0.0 ! ! A51 A(1,12,16) 49.96 -DE/DX = 0.0 ! ! A52 A(2,12,9) 109.9452 -DE/DX = 0.0 ! ! A53 A(8,12,9) 134.5322 -DE/DX = 0.0 ! ! A54 A(8,12,13) 79.0346 -DE/DX = 0.0 ! ! A55 A(8,12,14) 76.1864 -DE/DX = 0.0 ! ! A56 A(8,12,16) 43.7489 -DE/DX = 0.0 ! ! A57 A(9,12,13) 119.9911 -DE/DX = 0.0 ! ! A58 A(9,12,14) 120.0108 -DE/DX = 0.0 ! ! A59 A(9,12,16) 98.6509 -DE/DX = 0.0 ! ! A60 A(13,12,14) 115.2693 -DE/DX = 0.0 ! ! A61 A(13,12,16) 73.7196 -DE/DX = 0.0 ! ! A62 A(14,12,16) 117.8912 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0704 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 56.3382 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.644 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6757 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) -113.4079 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 155.61 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8721 -DE/DX = 0.0 ! ! D9 D(2,1,4,9) -41.7865 -DE/DX = 0.0 ! ! D10 D(2,1,4,11) -62.0112 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8693 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D13 D(5,1,4,9) 128.0837 -DE/DX = 0.0 ! ! D14 D(5,1,4,11) 107.859 -DE/DX = 0.0 ! ! D15 D(12,1,4,3) 41.7849 -DE/DX = 0.0 ! ! D16 D(12,1,4,6) -128.0863 -DE/DX = 0.0 ! ! D17 D(12,1,4,9) -0.0006 -DE/DX = 0.0 ! ! D18 D(12,1,4,11) -20.2253 -DE/DX = 0.0 ! ! D19 D(14,1,4,3) 62.0091 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) -107.8622 -DE/DX = 0.0 ! ! D21 D(14,1,4,9) 20.2235 -DE/DX = 0.0 ! ! D22 D(14,1,4,11) -0.0012 -DE/DX = 0.0 ! ! D23 D(4,1,12,8) -160.3408 -DE/DX = 0.0 ! ! D24 D(4,1,12,9) 0.0013 -DE/DX = 0.0 ! ! D25 D(4,1,12,13) -125.4306 -DE/DX = 0.0 ! ! D26 D(4,1,12,16) -101.1957 -DE/DX = 0.0 ! ! D27 D(5,1,12,8) 75.2603 -DE/DX = 0.0 ! ! D28 D(5,1,12,9) -124.3976 -DE/DX = 0.0 ! ! D29 D(5,1,12,13) 110.1705 -DE/DX = 0.0 ! ! D30 D(5,1,12,16) 134.4054 -DE/DX = 0.0 ! ! D31 D(12,2,14,1) 111.3586 -DE/DX = 0.0 ! ! D32 D(7,3,4,1) -169.0707 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 0.6765 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) -56.3415 -DE/DX = 0.0 ! ! D35 D(10,3,4,6) 113.4057 -DE/DX = 0.0 ! ! D36 D(15,3,4,1) 34.6446 -DE/DX = 0.0 ! ! D37 D(15,3,4,6) -155.6082 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 160.3404 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) 125.4328 -DE/DX = 0.0 ! ! D40 D(1,4,9,12) 0.0013 -DE/DX = 0.0 ! ! D41 D(1,4,9,15) 101.1944 -DE/DX = 0.0 ! ! D42 D(6,4,9,7) -75.2589 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -110.1665 -DE/DX = 0.0 ! ! D44 D(6,4,9,12) 124.402 -DE/DX = 0.0 ! ! D45 D(6,4,9,15) -134.4048 -DE/DX = 0.0 ! ! D46 D(9,4,11,3) 57.9705 -DE/DX = 0.0 ! ! D47 D(3,9,12,1) -23.2907 -DE/DX = 0.0 ! ! D48 D(3,9,12,2) -0.0016 -DE/DX = 0.0 ! ! D49 D(3,9,12,8) -2.7713 -DE/DX = 0.0 ! ! D50 D(3,9,12,13) 102.2814 -DE/DX = 0.0 ! ! D51 D(3,9,12,14) -103.2254 -DE/DX = 0.0 ! ! D52 D(3,9,12,16) 26.144 -DE/DX = 0.0 ! ! D53 D(4,9,12,1) -0.0006 -DE/DX = 0.0 ! ! D54 D(4,9,12,2) 23.2884 -DE/DX = 0.0 ! ! D55 D(4,9,12,8) 20.5188 -DE/DX = 0.0 ! ! D56 D(4,9,12,13) 125.5715 -DE/DX = 0.0 ! ! D57 D(4,9,12,14) -79.9353 -DE/DX = 0.0 ! ! D58 D(4,9,12,16) 49.434 -DE/DX = 0.0 ! ! D59 D(7,9,12,1) -20.5228 -DE/DX = 0.0 ! ! D60 D(7,9,12,2) 2.7663 -DE/DX = 0.0 ! ! D61 D(7,9,12,8) -0.0033 -DE/DX = 0.0 ! ! D62 D(7,9,12,13) 105.0494 -DE/DX = 0.0 ! ! D63 D(7,9,12,14) -100.4574 -DE/DX = 0.0 ! ! D64 D(7,9,12,16) 28.9119 -DE/DX = 0.0 ! ! D65 D(10,9,12,1) -125.5734 -DE/DX = 0.0 ! ! D66 D(10,9,12,2) -102.2844 -DE/DX = 0.0 ! ! D67 D(10,9,12,8) -105.054 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0013 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 154.4919 -DE/DX = 0.0 ! ! D70 D(10,9,12,16) -76.1387 -DE/DX = 0.0 ! ! D71 D(11,9,12,1) 79.9346 -DE/DX = 0.0 ! ! D72 D(11,9,12,2) 103.2236 -DE/DX = 0.0 ! ! D73 D(11,9,12,8) 100.454 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -154.4933 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0001 -DE/DX = 0.0 ! ! D76 D(11,9,12,16) 129.3692 -DE/DX = 0.0 ! ! D77 D(15,9,12,1) -49.4358 -DE/DX = 0.0 ! ! D78 D(15,9,12,2) -26.1467 -DE/DX = 0.0 ! ! D79 D(15,9,12,8) -28.9163 -DE/DX = 0.0 ! ! D80 D(15,9,12,13) 76.1364 -DE/DX = 0.0 ! ! D81 D(15,9,12,14) -129.3704 -DE/DX = 0.0 ! ! D82 D(15,9,12,16) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004154 -0.006535 -0.016980 2 6 0 0.021422 0.032552 1.364137 3 6 0 2.422346 0.032794 -0.131370 4 6 0 1.190355 -0.006424 -0.755854 5 1 0 -0.947807 0.132210 -0.554182 6 1 0 1.127928 0.132370 -1.847139 7 1 0 3.331801 0.212765 -0.721355 8 1 0 -0.909142 0.212357 1.920282 9 6 0 2.220671 1.866204 0.912313 10 1 0 3.182507 1.688624 1.416177 11 1 0 2.281450 2.429323 -0.030240 12 6 0 1.046939 1.866074 1.643447 13 1 0 1.075141 1.688371 2.728880 14 1 0 0.174055 2.429091 1.282490 15 1 0 2.590572 -0.472472 0.832046 16 1 0 0.812018 -0.472660 1.939881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 C 2.421216 2.828601 0.000000 4 C 1.397501 2.421216 1.381782 0.000000 5 H 1.101846 2.151577 3.398027 2.152122 0.000000 6 H 2.152126 3.398031 2.151580 1.101845 2.445489 7 H 3.408441 3.916677 1.098899 2.152911 4.283629 8 H 2.152907 1.098898 3.916674 3.408440 2.476064 9 C 3.046914 2.898814 2.119278 2.711285 3.898281 10 H 3.876781 3.568998 2.390507 3.399938 4.833656 11 H 3.334615 3.577224 2.402797 2.765840 3.997418 12 C 2.711288 2.119317 2.898731 3.046878 3.437277 13 H 3.399922 2.390520 3.568883 3.876723 4.158419 14 H 2.765820 2.402782 3.577157 3.334583 3.147634 15 H 2.761794 2.671835 1.100802 2.167772 3.848038 16 H 2.167769 1.100800 2.671839 2.761794 3.111784 6 7 8 9 10 6 H 0.000000 7 H 2.476067 0.000000 8 H 4.283634 4.996383 0.000000 9 C 3.437272 2.576303 3.680617 0.000000 10 H 4.158420 2.601825 4.378935 1.100246 0.000000 11 H 3.147654 2.548334 4.347339 1.099638 1.858134 12 C 3.898266 3.680532 2.576368 1.382825 2.154946 13 H 4.833619 4.378818 2.601889 2.154943 2.482776 14 H 3.997422 4.347281 2.548333 2.154649 3.101120 15 H 3.111783 1.852572 3.728438 2.369108 2.315585 16 H 3.848036 3.728443 1.852572 2.917274 3.250328 11 12 13 14 15 11 H 0.000000 12 C 2.154645 0.000000 13 H 3.101119 1.100245 0.000000 14 H 2.482816 1.099638 1.858135 0.000000 15 H 3.042944 2.917186 3.250192 3.802831 0.000000 16 H 3.802909 2.369122 2.315558 3.042913 2.095365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255212 -0.698462 -0.286691 2 6 0 0.384138 -1.414230 0.512194 3 6 0 0.383447 1.414370 0.512216 4 6 0 1.254879 0.699039 -0.286676 5 1 0 1.843390 -1.222304 -1.057211 6 1 0 1.842831 1.223185 -1.057161 7 1 0 0.271534 2.498237 0.369786 8 1 0 0.272739 -2.498145 0.369736 9 6 0 -1.456173 0.691096 -0.251991 10 1 0 -2.000694 1.240953 0.530119 11 1 0 -1.301900 1.241115 -1.191610 12 6 0 -1.455846 -0.691729 -0.251976 13 1 0 -2.000089 -1.241823 0.530158 14 1 0 -1.301315 -1.241701 -1.191579 15 1 0 0.089520 1.047671 1.507657 16 1 0 0.090041 -1.047694 1.507644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763344 3.8583429 2.4540808 ********************************************************************** 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 -- -1.36476 -1.17083 -1.10556 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58398 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46896 -0.45567 -0.43857 -0.42474 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169115 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169108 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165119 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878545 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212125 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895396 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892011 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212128 13 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.895397 0.000000 0.000000 0.000000 14 H 0.000000 0.892010 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken atomic charges: 1 1 C -0.165110 2 C -0.169115 3 C -0.169108 4 C -0.165119 5 H 0.121454 6 H 0.121455 7 H 0.102371 8 H 0.102372 9 C -0.212125 10 H 0.104604 11 H 0.107989 12 C -0.212128 13 H 0.104603 14 H 0.107990 15 H 0.109933 16 H 0.109934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C 0.043191 3 C 0.043196 4 C -0.043664 9 C 0.000469 12 C 0.000465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0001 Z= 0.1269 Tot= 0.5605 N-N= 1.421987346270D+02 E-N=-2.403650398606D+02 KE=-2.140092754137D+01 B after Tr= 2.227460 1.264634 1.033956 Rot= 0.551398 -0.084046 -0.442603 0.702139 Ang= 113.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,1,B4,2,A3,4,D2,0 H,4,B5,3,A4,1,D3,0 H,3,B6,1,A5,2,D4,0 H,2,B7,1,A6,4,D5,0 C,3,B8,1,A7,2,D6,0 H,9,B9,3,A8,1,D7,0 H,9,B10,3,A9,1,D8,0 C,9,B11,3,A10,1,D9,0 H,12,B12,9,A11,3,D10,0 H,12,B13,9,A12,3,D11,0 H,3,B14,1,A13,2,D12,0 H,2,B15,1,A14,4,D13,0 Variables: B1=1.38177827 B2=2.42121624 B3=1.38178171 B4=1.10184595 B5=1.10184543 B6=1.09889887 B7=1.09889782 B8=2.119278 B9=1.10024602 B10=1.09963796 B11=1.38282534 B12=1.10024484 B13=1.09963764 B14=1.10080204 B15=1.10080046 A1=91.96455639 A2=29.58874905 A3=119.64000214 A4=119.64001165 A5=148.71526849 A6=119.9932187 A7=84.01559661 A8=90.1553246 A9=90.89606571 A10=109.94230908 A11=119.99108004 A12=120.01078568 A13=95.95954949 A14=121.24950817 D1=179.99924023 D2=-169.74608965 D3=169.74718261 D4=-161.56660948 D5=169.07035793 D6=-58.99910479 D7=148.62626232 D8=-96.09854703 D9=26.43559276 D10=102.28141037 D11=-103.22539833 D12=29.25099104 D13=-34.64395486 1\1\GINC-CX1-7-36-1\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\14-Dec-2010\0\\# op t=(calcfc,ts,modredundant,noeigen) freq ram1 geom=connectivity\\DA1Opt TS1\\0,1\C,0.0041535498,-0.0065346325,-0.0169804603\C,0.021421777,0.03 25515823,1.3641369382\C,2.4223463263,0.0327937431,-0.1313703971\C,1.19 03550921,-0.0064241298,-0.7558543798\H,-0.947807111,0.1322098184,-0.55 41818804\H,1.1279284895,0.1323702922,-1.847139117\H,3.3318009221,0.212 7649789,-0.7213546424\H,-0.9091418265,0.2123570677,1.920282412\C,2.220 6714818,1.8662036751,0.9123127636\H,3.1825068265,1.6886242114,1.416177 4392\H,2.2814502599,2.429323264,-0.0302401096\C,1.0469387513,1.8660743 969,1.6434470691\H,1.0751412237,1.688370667,2.7288800302\H,0.174055192 9,2.429090736,1.2824902216\H,2.5905722109,-0.4724720819,0.8320462493\H ,0.8120176009,-0.472660179,1.9398807785\\Version=EM64L-G09RevB.01\Stat e=1-A\HF=0.1116548\RMSD=2.379e-09\RMSF=3.724e-05\Dipole=0.0995798,0.11 46755,0.1598722\PG=C01 [X(C6H10)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 22:52:11 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; --------- DA1OptTS1 --------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0041535498,-0.0065346325,-0.0169804603 C,0,0.021421777,0.0325515823,1.3641369382 C,0,2.4223463263,0.0327937431,-0.1313703971 C,0,1.1903550921,-0.0064241298,-0.7558543798 H,0,-0.947807111,0.1322098184,-0.5541818804 H,0,1.1279284895,0.1323702922,-1.847139117 H,0,3.3318009221,0.2127649789,-0.7213546424 H,0,-0.9091418265,0.2123570677,1.920282412 C,0,2.2206714818,1.8662036751,0.9123127636 H,0,3.1825068265,1.6886242114,1.4161774392 H,0,2.2814502599,2.429323264,-0.0302401096 C,0,1.0469387513,1.8660743969,1.6434470691 H,0,1.0751412237,1.688370667,2.7288800302 H,0,0.1740551929,2.429090736,1.2824902216 H,0,2.5905722109,-0.4724720819,0.8320462493 H,0,0.8120176009,-0.472660179,1.9398807785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7113 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.7658 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3905 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.4028 calculate D2E/DX2 analytically ! ! R10 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(3,9) 2.1193 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.3905 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.4028 calculate D2E/DX2 analytically ! ! R16 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R18 R(4,9) 2.7113 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.7658 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.5763 calculate D2E/DX2 analytically ! ! R21 R(8,12) 2.5764 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.3828 calculate D2E/DX2 analytically ! ! R25 R(9,15) 2.3691 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R28 R(12,16) 2.3691 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.188 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.64 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3956 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 89.844 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 101.3145 calculate D2E/DX2 analytically ! ! A6 A(5,1,12) 122.9496 calculate D2E/DX2 analytically ! ! A7 A(5,1,14) 99.8605 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.9932 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 126.5645 calculate D2E/DX2 analytically ! ! A10 A(1,2,16) 121.2495 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 88.3385 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 84.7093 calculate D2E/DX2 analytically ! ! A13 A(8,2,16) 114.745 calculate D2E/DX2 analytically ! ! A14 A(13,2,14) 45.6161 calculate D2E/DX2 analytically ! ! A15 A(13,2,16) 72.7061 calculate D2E/DX2 analytically ! ! A16 A(14,2,16) 115.4616 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 119.9932 calculate D2E/DX2 analytically ! ! A18 A(4,3,10) 126.5664 calculate D2E/DX2 analytically ! ! A19 A(4,3,15) 121.2494 calculate D2E/DX2 analytically ! ! A20 A(7,3,10) 88.3355 calculate D2E/DX2 analytically ! ! A21 A(7,3,11) 84.7086 calculate D2E/DX2 analytically ! ! A22 A(7,3,15) 114.7448 calculate D2E/DX2 analytically ! ! A23 A(10,3,11) 45.6161 calculate D2E/DX2 analytically ! ! A24 A(10,3,15) 72.7081 calculate D2E/DX2 analytically ! ! A25 A(11,3,15) 115.4629 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 121.1878 calculate D2E/DX2 analytically ! ! A27 A(1,4,6) 118.396 calculate D2E/DX2 analytically ! ! A28 A(1,4,9) 89.8458 calculate D2E/DX2 analytically ! ! A29 A(1,4,11) 101.3152 calculate D2E/DX2 analytically ! ! A30 A(3,4,6) 119.64 calculate D2E/DX2 analytically ! ! A31 A(6,4,9) 122.9495 calculate D2E/DX2 analytically ! ! A32 A(6,4,11) 99.8607 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 109.9423 calculate D2E/DX2 analytically ! ! A34 A(4,9,7) 47.9696 calculate D2E/DX2 analytically ! ! A35 A(4,9,10) 120.1652 calculate D2E/DX2 analytically ! ! A36 A(4,9,12) 90.1543 calculate D2E/DX2 analytically ! ! A37 A(4,9,15) 49.9602 calculate D2E/DX2 analytically ! ! A38 A(7,9,10) 79.0343 calculate D2E/DX2 analytically ! ! A39 A(7,9,11) 76.1895 calculate D2E/DX2 analytically ! ! A40 A(7,9,12) 134.5303 calculate D2E/DX2 analytically ! ! A41 A(7,9,15) 43.7498 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 115.2691 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 119.9912 calculate D2E/DX2 analytically ! ! A44 A(10,9,15) 73.7217 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 120.0104 calculate D2E/DX2 analytically ! ! A46 A(11,9,15) 117.8946 calculate D2E/DX2 analytically ! ! A47 A(12,9,15) 98.6471 calculate D2E/DX2 analytically ! ! A48 A(1,12,8) 47.969 calculate D2E/DX2 analytically ! ! A49 A(1,12,9) 90.1558 calculate D2E/DX2 analytically ! ! A50 A(1,12,13) 120.1638 calculate D2E/DX2 analytically ! ! A51 A(1,12,16) 49.96 calculate D2E/DX2 analytically ! ! A52 A(2,12,9) 109.9452 calculate D2E/DX2 analytically ! ! A53 A(8,12,9) 134.5322 calculate D2E/DX2 analytically ! ! A54 A(8,12,13) 79.0346 calculate D2E/DX2 analytically ! ! A55 A(8,12,14) 76.1864 calculate D2E/DX2 analytically ! ! A56 A(8,12,16) 43.7489 calculate D2E/DX2 analytically ! ! A57 A(9,12,13) 119.9911 calculate D2E/DX2 analytically ! ! A58 A(9,12,14) 120.0108 calculate D2E/DX2 analytically ! ! A59 A(9,12,16) 98.6509 calculate D2E/DX2 analytically ! ! A60 A(13,12,14) 115.2693 calculate D2E/DX2 analytically ! ! A61 A(13,12,16) 73.7196 calculate D2E/DX2 analytically ! ! A62 A(14,12,16) 117.8912 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0704 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 56.3382 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -34.644 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6757 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -113.4079 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 155.61 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8721 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,9) -41.7865 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,11) -62.0112 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.8693 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0019 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,9) 128.0837 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,11) 107.859 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,3) 41.7849 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,6) -128.0863 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,9) -0.0006 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,11) -20.2253 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,3) 62.0091 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) -107.8622 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,9) 20.2235 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,11) -0.0012 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,8) -160.3408 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,9) 0.0013 calculate D2E/DX2 analytically ! ! D25 D(4,1,12,13) -125.4306 calculate D2E/DX2 analytically ! ! D26 D(4,1,12,16) -101.1957 calculate D2E/DX2 analytically ! ! D27 D(5,1,12,8) 75.2603 calculate D2E/DX2 analytically ! ! D28 D(5,1,12,9) -124.3976 calculate D2E/DX2 analytically ! ! D29 D(5,1,12,13) 110.1705 calculate D2E/DX2 analytically ! ! D30 D(5,1,12,16) 134.4054 calculate D2E/DX2 analytically ! ! D31 D(12,2,14,1) 111.3586 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,1) -169.0707 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,6) 0.6765 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) -56.3415 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,6) 113.4057 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,1) 34.6446 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,6) -155.6082 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 160.3404 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) 125.4328 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,12) 0.0013 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,15) 101.1944 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,7) -75.2589 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -110.1665 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,12) 124.402 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,15) -134.4048 calculate D2E/DX2 analytically ! ! D46 D(9,4,11,3) 57.9705 calculate D2E/DX2 analytically ! ! D47 D(3,9,12,1) -23.2907 calculate D2E/DX2 analytically ! ! D48 D(3,9,12,2) -0.0016 calculate D2E/DX2 analytically ! ! D49 D(3,9,12,8) -2.7713 calculate D2E/DX2 analytically ! ! D50 D(3,9,12,13) 102.2814 calculate D2E/DX2 analytically ! ! D51 D(3,9,12,14) -103.2254 calculate D2E/DX2 analytically ! ! D52 D(3,9,12,16) 26.144 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,1) -0.0006 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,2) 23.2884 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,8) 20.5188 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,13) 125.5715 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,14) -79.9353 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,16) 49.434 calculate D2E/DX2 analytically ! ! D59 D(7,9,12,1) -20.5228 calculate D2E/DX2 analytically ! ! D60 D(7,9,12,2) 2.7663 calculate D2E/DX2 analytically ! ! D61 D(7,9,12,8) -0.0033 calculate D2E/DX2 analytically ! ! D62 D(7,9,12,13) 105.0494 calculate D2E/DX2 analytically ! ! D63 D(7,9,12,14) -100.4574 calculate D2E/DX2 analytically ! ! D64 D(7,9,12,16) 28.9119 calculate D2E/DX2 analytically ! ! D65 D(10,9,12,1) -125.5734 calculate D2E/DX2 analytically ! ! D66 D(10,9,12,2) -102.2844 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,8) -105.054 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0013 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 154.4919 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,16) -76.1387 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,1) 79.9346 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,2) 103.2236 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,8) 100.454 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -154.4933 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,16) 129.3692 calculate D2E/DX2 analytically ! ! D77 D(15,9,12,1) -49.4358 calculate D2E/DX2 analytically ! ! D78 D(15,9,12,2) -26.1467 calculate D2E/DX2 analytically ! ! D79 D(15,9,12,8) -28.9163 calculate D2E/DX2 analytically ! ! D80 D(15,9,12,13) 76.1364 calculate D2E/DX2 analytically ! ! D81 D(15,9,12,14) -129.3704 calculate D2E/DX2 analytically ! ! D82 D(15,9,12,16) -0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004154 -0.006535 -0.016980 2 6 0 0.021422 0.032552 1.364137 3 6 0 2.422346 0.032794 -0.131370 4 6 0 1.190355 -0.006424 -0.755854 5 1 0 -0.947807 0.132210 -0.554182 6 1 0 1.127928 0.132370 -1.847139 7 1 0 3.331801 0.212765 -0.721355 8 1 0 -0.909142 0.212357 1.920282 9 6 0 2.220671 1.866204 0.912313 10 1 0 3.182507 1.688624 1.416177 11 1 0 2.281450 2.429323 -0.030240 12 6 0 1.046939 1.866074 1.643447 13 1 0 1.075141 1.688371 2.728880 14 1 0 0.174055 2.429091 1.282490 15 1 0 2.590572 -0.472472 0.832046 16 1 0 0.812018 -0.472660 1.939881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 C 2.421216 2.828601 0.000000 4 C 1.397501 2.421216 1.381782 0.000000 5 H 1.101846 2.151577 3.398027 2.152122 0.000000 6 H 2.152126 3.398031 2.151580 1.101845 2.445489 7 H 3.408441 3.916677 1.098899 2.152911 4.283629 8 H 2.152907 1.098898 3.916674 3.408440 2.476064 9 C 3.046914 2.898814 2.119278 2.711285 3.898281 10 H 3.876781 3.568998 2.390507 3.399938 4.833656 11 H 3.334615 3.577224 2.402797 2.765840 3.997418 12 C 2.711288 2.119317 2.898731 3.046878 3.437277 13 H 3.399922 2.390520 3.568883 3.876723 4.158419 14 H 2.765820 2.402782 3.577157 3.334583 3.147634 15 H 2.761794 2.671835 1.100802 2.167772 3.848038 16 H 2.167769 1.100800 2.671839 2.761794 3.111784 6 7 8 9 10 6 H 0.000000 7 H 2.476067 0.000000 8 H 4.283634 4.996383 0.000000 9 C 3.437272 2.576303 3.680617 0.000000 10 H 4.158420 2.601825 4.378935 1.100246 0.000000 11 H 3.147654 2.548334 4.347339 1.099638 1.858134 12 C 3.898266 3.680532 2.576368 1.382825 2.154946 13 H 4.833619 4.378818 2.601889 2.154943 2.482776 14 H 3.997422 4.347281 2.548333 2.154649 3.101120 15 H 3.111783 1.852572 3.728438 2.369108 2.315585 16 H 3.848036 3.728443 1.852572 2.917274 3.250328 11 12 13 14 15 11 H 0.000000 12 C 2.154645 0.000000 13 H 3.101119 1.100245 0.000000 14 H 2.482816 1.099638 1.858135 0.000000 15 H 3.042944 2.917186 3.250192 3.802831 0.000000 16 H 3.802909 2.369122 2.315558 3.042913 2.095365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255212 -0.698462 -0.286691 2 6 0 0.384138 -1.414230 0.512194 3 6 0 0.383447 1.414370 0.512216 4 6 0 1.254879 0.699039 -0.286676 5 1 0 1.843390 -1.222304 -1.057211 6 1 0 1.842831 1.223185 -1.057161 7 1 0 0.271534 2.498237 0.369786 8 1 0 0.272739 -2.498145 0.369736 9 6 0 -1.456173 0.691096 -0.251991 10 1 0 -2.000694 1.240953 0.530119 11 1 0 -1.301900 1.241115 -1.191610 12 6 0 -1.455846 -0.691729 -0.251976 13 1 0 -2.000089 -1.241823 0.530158 14 1 0 -1.301315 -1.241701 -1.191579 15 1 0 0.089520 1.047671 1.507657 16 1 0 0.090041 -1.047694 1.507644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763344 3.8583429 2.4540808 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 142.1987346270 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) = 0.111654765958 A.U. after 2 cycles Convg = 0.2152D-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=3.94D+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=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.44D-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 -- -1.36476 -1.17083 -1.10556 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58398 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46896 -0.45567 -0.43857 -0.42474 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169115 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169108 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165119 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878545 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212125 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895396 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892011 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212128 13 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.895397 0.000000 0.000000 0.000000 14 H 0.000000 0.892010 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken atomic charges: 1 1 C -0.165110 2 C -0.169115 3 C -0.169108 4 C -0.165119 5 H 0.121454 6 H 0.121455 7 H 0.102371 8 H 0.102372 9 C -0.212125 10 H 0.104604 11 H 0.107989 12 C -0.212128 13 H 0.104603 14 H 0.107990 15 H 0.109933 16 H 0.109934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C 0.043191 3 C 0.043196 4 C -0.043664 9 C 0.000469 12 C 0.000465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168936 2 C -0.032793 3 C -0.032773 4 C -0.168960 5 H 0.101515 6 H 0.101517 7 H 0.067309 8 H 0.067310 9 C -0.129029 10 H 0.064576 11 H 0.052427 12 C -0.129026 13 H 0.064572 14 H 0.052426 15 H 0.044912 16 H 0.044915 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067421 2 C 0.079432 3 C 0.079448 4 C -0.067442 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012027 10 H 0.000000 11 H 0.000000 12 C -0.012028 13 H 0.000000 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= -0.5459 Y= -0.0001 Z= 0.1269 Tot= 0.5605 N-N= 1.421987346270D+02 E-N=-2.403650398594D+02 KE=-2.140092754157D+01 Exact polarizability: 66.756 -0.002 74.363 -8.389 -0.002 41.034 Approx polarizability: 55.338 -0.002 63.269 -7.298 -0.002 28.367 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 --- -956.0818 -5.4789 -2.0960 -0.8067 -0.0032 0.0330 Low frequencies --- 0.0733 147.0740 246.7456 ****** 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 -- -956.0818 147.0739 246.7456 Red. masses -- 6.2273 1.9526 4.8584 Frc consts -- 3.3538 0.0249 0.1743 IR Inten -- 5.6117 0.2697 0.3386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 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 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 15 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.2145 389.3973 422.0216 Red. masses -- 2.8224 2.8255 2.0646 Frc consts -- 0.1232 0.2524 0.2166 IR Inten -- 0.4655 0.0429 2.5045 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 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 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 16 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.8501 629.6340 685.3433 Red. masses -- 3.5567 2.0824 1.0990 Frc consts -- 0.5362 0.4864 0.3041 IR Inten -- 0.8483 0.5535 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.4842 816.7863 876.3281 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2736 0.3656 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 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 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1853 923.2380 938.4083 Red. masses -- 1.2157 1.1514 1.0718 Frc consts -- 0.6012 0.5783 0.5561 IR Inten -- 2.3552 29.1347 0.9508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 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 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3474 992.5678 1046.5006 Red. masses -- 1.4583 1.2843 1.0832 Frc consts -- 0.8325 0.7455 0.6989 IR Inten -- 4.6435 2.4807 1.3735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.10 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.10 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5433 1100.6180 1101.1246 Red. masses -- 1.5748 1.2070 1.3601 Frc consts -- 1.0994 0.8615 0.9716 IR Inten -- 0.1022 35.2166 0.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 6 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 7 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 8 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 9 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 10 1 -0.12 -0.04 -0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 11 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 -0.31 -0.04 -0.08 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.31 0.09 -0.15 0.27 -0.10 0.13 14 1 0.20 -0.01 0.04 -0.35 0.11 -0.11 0.30 -0.04 0.07 15 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 16 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 0.24 -0.19 0.14 22 23 24 A A A Frequencies -- 1170.6443 1208.3099 1268.0578 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0805 0.2398 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 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 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.7581 1370.8585 1393.0970 Red. masses -- 1.1966 1.2478 1.1026 Frc consts -- 1.2920 1.3816 1.2608 IR Inten -- 0.0223 0.4077 0.7243 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 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 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 7 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 8 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 9 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 0.02 -0.26 0.17 -0.02 -0.17 0.11 11 1 -0.07 0.38 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 12 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 0.02 0.26 0.17 0.02 -0.17 -0.11 14 1 -0.07 -0.38 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6439 1484.1538 1540.7933 Red. masses -- 1.1157 1.8401 3.7983 Frc consts -- 1.2804 2.3880 5.3128 IR Inten -- 0.2998 0.9745 3.6770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 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 0.13 -0.12 -0.05 0.05 6 1 -0.02 0.06 0.02 -0.09 0.07 0.13 -0.12 0.05 0.05 7 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 8 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 15 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.03 -0.08 16 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.03 -0.08 31 32 33 A A A Frequencies -- 1690.0046 1720.6402 3144.5186 Red. masses -- 6.6554 8.8680 1.0978 Frc consts -- 11.1996 15.4687 6.3956 IR Inten -- 3.8913 0.0626 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 11 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.0102 3150.5080 3174.0488 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3903 6.3830 6.5796 IR Inten -- 3.0343 0.7789 7.7096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 6 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 7 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.02 0.03 0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 11 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.03 0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 14 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.16 0.18 -0.53 0.14 0.16 -0.45 0.00 0.00 -0.01 16 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5393 3183.4116 3187.1942 Red. masses -- 1.0850 1.0857 1.0508 Frc consts -- 6.4421 6.4827 6.2892 IR Inten -- 12.3378 42.1862 18.2831 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 6 1 0.33 0.29 -0.43 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 11 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 14 1 0.00 0.01 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8026 3197.7441 3198.4708 Red. masses -- 1.0518 1.0550 1.0504 Frc consts -- 6.3294 6.3561 6.3314 IR Inten -- 2.4212 4.3442 40.4876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 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 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.47 -0.07 -0.07 0.61 -0.09 0.04 -0.36 0.05 8 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.36 -0.05 9 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 10 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.19 -0.18 -0.27 11 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 -0.06 -0.20 0.35 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 13 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.19 -0.18 0.27 14 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 0.06 -0.20 -0.35 15 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 16 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 412.38650 467.75034 735.40415 X 0.99964 -0.00010 -0.02691 Y 0.00010 1.00000 -0.00001 Z 0.02691 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37633 3.85834 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371821.0 (Joules/Mol) 88.86736 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.61 355.01 391.66 560.26 607.19 (Kelvin) 727.80 905.90 986.05 1049.56 1175.17 1260.84 1318.18 1328.33 1350.16 1416.25 1428.08 1505.68 1566.17 1583.54 1584.27 1684.29 1738.49 1824.45 1947.75 1972.36 2004.35 2008.02 2135.36 2216.86 2431.54 2475.61 4524.26 4530.72 4532.87 4566.74 4567.45 4580.21 4585.66 4598.04 4600.83 4601.88 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112358 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.993 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208503D-51 -51.680887 -118.999639 Total V=0 0.287913D+14 13.459261 30.991095 Vib (Bot) 0.529111D-64 -64.276453 -148.002002 Vib (Bot) 1 0.137984D+01 0.139829 0.321969 Vib (Bot) 2 0.792197D+00 -0.101167 -0.232946 Vib (Bot) 3 0.709156D+00 -0.149258 -0.343679 Vib (Bot) 4 0.461247D+00 -0.336066 -0.773821 Vib (Bot) 5 0.415424D+00 -0.381509 -0.878456 Vib (Bot) 6 0.323214D+00 -0.490510 -1.129441 Vib (V=0) 0.730626D+01 0.863695 1.988732 Vib (V=0) 1 0.196764D+01 0.293945 0.676834 Vib (V=0) 2 0.143679D+01 0.157393 0.362411 Vib (V=0) 3 0.136770D+01 0.135991 0.313130 Vib (V=0) 4 0.118026D+01 0.071976 0.165732 Vib (V=0) 5 0.115006D+01 0.060720 0.139813 Vib (V=0) 6 0.109537D+01 0.039561 0.091094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129769 11.811729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010499 -0.000016109 -0.000098617 2 6 -0.000001518 0.000007507 0.000088838 3 6 0.000081209 0.000007853 0.000036274 4 6 -0.000090849 -0.000017767 -0.000033228 5 1 0.000006068 0.000012002 -0.000011999 6 1 -0.000013635 0.000013122 0.000000427 7 1 0.000005395 -0.000013773 0.000006479 8 1 0.000003737 -0.000012566 0.000008274 9 6 0.000106322 0.000003849 -0.000019297 10 1 -0.000008548 0.000002421 0.000000303 11 1 -0.000008771 -0.000031453 -0.000018104 12 6 -0.000065672 0.000006398 0.000089620 13 1 0.000003859 0.000002692 -0.000006978 14 1 -0.000011894 -0.000030991 -0.000015868 15 1 -0.000011355 0.000033510 -0.000011453 16 1 -0.000004847 0.000033304 -0.000014670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106322 RMS 0.000037244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088310 RMS 0.000012188 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04401 0.00067 0.00483 0.00525 0.00612 Eigenvalues --- 0.00690 0.00824 0.01093 0.01202 0.01242 Eigenvalues --- 0.01281 0.01518 0.01520 0.01794 0.02004 Eigenvalues --- 0.02155 0.02220 0.02678 0.02887 0.03670 Eigenvalues --- 0.04157 0.04807 0.05273 0.05619 0.06879 Eigenvalues --- 0.06925 0.08205 0.08886 0.23909 0.24132 Eigenvalues --- 0.26975 0.27854 0.27997 0.28227 0.29507 Eigenvalues --- 0.29630 0.34903 0.35800 0.36642 0.45613 Eigenvalues --- 0.48330 0.68978 Eigenvectors required to have negative eigenvalues: R7 R13 R21 R20 D3 1 0.34040 0.33776 0.20289 0.19995 0.17610 D36 R8 R14 D74 D69 1 -0.17557 0.16374 0.16178 -0.15601 0.15594 Angle between quadratic step and forces= 71.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022677 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 0.00007 0.00000 0.00016 0.00016 2.61134 R2 2.64089 -0.00002 0.00000 -0.00004 -0.00004 2.64085 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 5.12359 0.00002 0.00000 0.00007 0.00007 5.12366 R5 5.22664 0.00000 0.00000 -0.00144 -0.00144 5.22521 R6 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07659 R7 4.00493 -0.00001 0.00000 -0.00010 -0.00010 4.00483 R8 4.51743 -0.00001 0.00000 0.00060 0.00060 4.51803 R9 4.54060 -0.00001 0.00000 -0.00120 -0.00120 4.53940 R10 2.08021 -0.00002 0.00000 -0.00007 -0.00007 2.08015 R11 2.61119 0.00007 0.00000 0.00015 0.00015 2.61134 R12 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07659 R13 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00483 R14 4.51740 -0.00001 0.00000 0.00063 0.00063 4.51803 R15 4.54063 -0.00001 0.00000 -0.00123 -0.00123 4.53940 R16 2.08021 -0.00002 0.00000 -0.00007 -0.00007 2.08015 R17 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R18 5.12359 0.00002 0.00000 0.00007 0.00007 5.12366 R19 5.22668 0.00000 0.00000 -0.00147 -0.00147 5.22521 R20 4.86851 0.00000 0.00000 0.00040 0.00040 4.86891 R21 4.86863 0.00000 0.00000 0.00028 0.00028 4.86891 R22 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07911 R23 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R24 2.61316 0.00009 0.00000 0.00017 0.00017 2.61333 R25 4.47697 -0.00002 0.00000 -0.00069 -0.00069 4.47628 R26 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07911 R27 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R28 4.47699 -0.00002 0.00000 -0.00071 -0.00071 4.47628 A1 2.11513 0.00001 0.00000 -0.00006 -0.00006 2.11507 A2 2.08811 0.00000 0.00000 0.00009 0.00009 2.08820 A3 2.06639 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A4 1.56807 0.00001 0.00000 0.00004 0.00004 1.56811 A5 1.76827 0.00001 0.00000 0.00007 0.00007 1.76834 A6 2.14587 0.00000 0.00000 -0.00012 -0.00012 2.14576 A7 1.74290 0.00000 0.00000 -0.00019 -0.00019 1.74271 A8 2.09428 0.00001 0.00000 0.00010 0.00010 2.09438 A9 2.20897 -0.00001 0.00000 -0.00004 -0.00004 2.20893 A10 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A11 1.54180 0.00000 0.00000 0.00007 0.00007 1.54186 A12 1.47846 0.00001 0.00000 0.00035 0.00035 1.47880 A13 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A14 0.79615 0.00000 0.00000 0.00009 0.00009 0.79624 A15 1.26896 0.00000 0.00000 -0.00011 -0.00011 1.26885 A16 2.01519 0.00000 0.00000 -0.00012 -0.00012 2.01506 A17 2.09428 0.00001 0.00000 0.00010 0.00010 2.09438 A18 2.20900 -0.00001 0.00000 -0.00007 -0.00007 2.20893 A19 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A20 1.54175 0.00000 0.00000 0.00012 0.00012 1.54186 A21 1.47844 0.00001 0.00000 0.00036 0.00036 1.47880 A22 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A23 0.79615 0.00000 0.00000 0.00009 0.00009 0.79624 A24 1.26900 0.00000 0.00000 -0.00014 -0.00014 1.26885 A25 2.01521 0.00000 0.00000 -0.00015 -0.00015 2.01506 A26 2.11513 0.00001 0.00000 -0.00006 -0.00006 2.11507 A27 2.06640 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A28 1.56811 0.00001 0.00000 0.00001 0.00001 1.56811 A29 1.76828 0.00001 0.00000 0.00006 0.00006 1.76834 A30 2.08811 0.00000 0.00000 0.00009 0.00009 2.08820 A31 2.14587 0.00000 0.00000 -0.00012 -0.00012 2.14576 A32 1.74290 0.00000 0.00000 -0.00019 -0.00019 1.74271 A33 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91884 A34 0.83723 0.00001 0.00000 0.00001 0.00001 0.83724 A35 2.09728 0.00001 0.00000 0.00040 0.00040 2.09768 A36 1.57349 -0.00001 0.00000 -0.00001 -0.00001 1.57348 A37 0.87197 0.00001 0.00000 0.00004 0.00004 0.87201 A38 1.37941 0.00000 0.00000 0.00021 0.00021 1.37962 A39 1.32976 0.00000 0.00000 -0.00038 -0.00038 1.32938 A40 2.34800 0.00000 0.00000 -0.00007 -0.00007 2.34793 A41 0.76358 0.00000 0.00000 -0.00003 -0.00003 0.76355 A42 2.01183 0.00000 0.00000 0.00017 0.00017 2.01199 A43 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A44 1.28669 0.00000 0.00000 0.00043 0.00043 1.28711 A45 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09455 A46 2.05765 -0.00001 0.00000 -0.00054 -0.00054 2.05711 A47 1.72172 0.00000 0.00000 -0.00011 -0.00011 1.72161 A48 0.83722 0.00001 0.00000 0.00002 0.00002 0.83724 A49 1.57352 -0.00001 0.00000 -0.00003 -0.00003 1.57348 A50 2.09725 0.00001 0.00000 0.00043 0.00043 2.09768 A51 0.87197 0.00001 0.00000 0.00004 0.00004 0.87201 A52 1.91891 0.00000 0.00000 -0.00006 -0.00006 1.91884 A53 2.34803 0.00000 0.00000 -0.00010 -0.00010 2.34793 A54 1.37941 0.00000 0.00000 0.00021 0.00021 1.37962 A55 1.32970 0.00000 0.00000 -0.00033 -0.00033 1.32938 A56 0.76356 0.00000 0.00000 -0.00001 -0.00001 0.76355 A57 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A58 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A59 1.72178 0.00000 0.00000 -0.00018 -0.00018 1.72161 A60 2.01183 0.00001 0.00000 0.00016 0.00016 2.01199 A61 1.28665 0.00000 0.00000 0.00047 0.00047 1.28711 A62 2.05759 -0.00001 0.00000 -0.00048 -0.00048 2.05711 D1 2.95083 0.00000 0.00000 0.00042 0.00042 2.95126 D2 0.98329 0.00000 0.00000 0.00025 0.00025 0.98353 D3 -0.60465 0.00001 0.00000 0.00046 0.00046 -0.60419 D4 -0.01179 0.00000 0.00000 0.00056 0.00056 -0.01123 D5 -1.97934 0.00000 0.00000 0.00039 0.00039 -1.97895 D6 2.71591 0.00001 0.00000 0.00061 0.00061 2.71651 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.96483 0.00000 0.00000 0.00016 0.00016 -2.96467 D9 -0.72931 0.00000 0.00000 0.00000 0.00000 -0.72931 D10 -1.08230 0.00000 0.00000 -0.00005 -0.00005 -1.08235 D11 2.96478 0.00000 0.00000 -0.00011 -0.00011 2.96467 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 2.23548 0.00000 0.00000 -0.00013 -0.00013 2.23536 D14 1.88250 0.00000 0.00000 -0.00018 -0.00018 1.88232 D15 0.72928 0.00000 0.00000 0.00002 0.00002 0.72931 D16 -2.23553 0.00000 0.00000 0.00017 0.00017 -2.23536 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -0.35300 0.00000 0.00000 -0.00004 -0.00004 -0.35304 D19 1.08226 0.00000 0.00000 0.00008 0.00008 1.08235 D20 -1.88255 0.00000 0.00000 0.00023 0.00023 -1.88232 D21 0.35297 0.00000 0.00000 0.00007 0.00007 0.35304 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 -2.79848 0.00001 0.00000 0.00024 0.00024 -2.79824 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -2.18918 0.00000 0.00000 -0.00017 -0.00018 -2.18935 D26 -1.76620 -0.00001 0.00000 0.00019 0.00019 -1.76601 D27 1.31354 0.00001 0.00000 0.00032 0.00032 1.31386 D28 -2.17115 0.00000 0.00000 0.00006 0.00006 -2.17109 D29 1.92284 0.00000 0.00000 -0.00009 -0.00009 1.92275 D30 2.34582 0.00000 0.00000 0.00027 0.00027 2.34609 D31 1.94357 0.00000 0.00000 0.00039 0.00039 1.94396 D32 -2.95084 0.00000 0.00000 -0.00041 -0.00041 -2.95126 D33 0.01181 -0.00001 0.00000 -0.00058 -0.00058 0.01123 D34 -0.98334 0.00000 0.00000 -0.00019 -0.00019 -0.98353 D35 1.97930 0.00000 0.00000 -0.00035 -0.00035 1.97895 D36 0.60466 -0.00001 0.00000 -0.00047 -0.00047 0.60419 D37 -2.71588 -0.00001 0.00000 -0.00064 -0.00064 -2.71651 D38 2.79847 -0.00001 0.00000 -0.00023 -0.00023 2.79824 D39 2.18921 0.00000 0.00000 0.00014 0.00014 2.18935 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 1.76618 0.00001 0.00000 -0.00017 -0.00017 1.76601 D42 -1.31352 -0.00001 0.00000 -0.00035 -0.00035 -1.31386 D43 -1.92277 0.00000 0.00000 0.00002 0.00002 -1.92275 D44 2.17122 0.00000 0.00000 -0.00014 -0.00014 2.17109 D45 -2.34581 0.00000 0.00000 -0.00028 -0.00028 -2.34609 D46 1.01178 0.00000 0.00000 -0.00006 -0.00006 1.01172 D47 -0.40650 -0.00001 0.00000 -0.00003 -0.00003 -0.40653 D48 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D49 -0.04837 0.00000 0.00000 0.00022 0.00022 -0.04815 D50 1.78515 0.00000 0.00000 0.00047 0.00047 1.78562 D51 -1.80162 0.00001 0.00000 0.00085 0.00085 -1.80077 D52 0.45630 0.00000 0.00000 0.00003 0.00003 0.45633 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 0.40646 0.00001 0.00000 0.00007 0.00007 0.40653 D55 0.35812 0.00001 0.00000 0.00026 0.00026 0.35838 D56 2.19164 0.00001 0.00000 0.00051 0.00051 2.19215 D57 -1.39513 0.00002 0.00000 0.00089 0.00089 -1.39424 D58 0.86279 0.00001 0.00000 0.00007 0.00007 0.86286 D59 -0.35819 -0.00001 0.00000 -0.00019 -0.00019 -0.35838 D60 0.04828 0.00000 0.00000 -0.00013 -0.00013 0.04815 D61 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D62 1.83346 0.00000 0.00000 0.00031 0.00031 1.83377 D63 -1.75331 0.00001 0.00000 0.00069 0.00069 -1.75262 D64 0.50461 0.00000 0.00000 -0.00013 -0.00013 0.50448 D65 -2.19167 -0.00001 0.00000 -0.00048 -0.00048 -2.19215 D66 -1.78520 0.00000 0.00000 -0.00042 -0.00042 -1.78562 D67 -1.83354 0.00000 0.00000 -0.00023 -0.00023 -1.83377 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.69639 0.00001 0.00000 0.00040 0.00040 2.69679 D70 -1.32887 0.00000 0.00000 -0.00042 -0.00042 -1.32929 D71 1.39512 -0.00002 0.00000 -0.00088 -0.00088 1.39424 D72 1.80159 -0.00001 0.00000 -0.00082 -0.00082 1.80077 D73 1.75325 -0.00001 0.00000 -0.00063 -0.00063 1.75262 D74 -2.69642 -0.00001 0.00000 -0.00038 -0.00038 -2.69679 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.25792 -0.00001 0.00000 -0.00082 -0.00082 2.25710 D77 -0.86282 -0.00001 0.00000 -0.00004 -0.00004 -0.86286 D78 -0.45635 0.00000 0.00000 0.00001 0.00001 -0.45633 D79 -0.50468 0.00000 0.00000 0.00020 0.00020 -0.50448 D80 1.32883 0.00000 0.00000 0.00046 0.00046 1.32929 D81 -2.25794 0.00001 0.00000 0.00084 0.00084 -2.25710 D82 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.210764D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,14) 2.7658 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3905 -DE/DX = 0.0 ! ! R9 R(2,14) 2.4028 -DE/DX = 0.0 ! ! R10 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3818 -DE/DX = 0.0001 ! ! R12 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3905 -DE/DX = 0.0 ! ! R15 R(3,11) 2.4028 -DE/DX = 0.0 ! ! R16 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R17 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R18 R(4,9) 2.7113 -DE/DX = 0.0 ! ! R19 R(4,11) 2.7658 -DE/DX = 0.0 ! ! R20 R(7,9) 2.5763 -DE/DX = 0.0 ! ! R21 R(8,12) 2.5764 -DE/DX = 0.0 ! ! R22 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R23 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R24 R(9,12) 1.3828 -DE/DX = 0.0001 ! ! R25 R(9,15) 2.3691 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R28 R(12,16) 2.3691 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.188 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.64 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3956 -DE/DX = 0.0 ! ! A4 A(4,1,12) 89.844 -DE/DX = 0.0 ! ! A5 A(4,1,14) 101.3145 -DE/DX = 0.0 ! ! A6 A(5,1,12) 122.9496 -DE/DX = 0.0 ! ! A7 A(5,1,14) 99.8605 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.9932 -DE/DX = 0.0 ! ! A9 A(1,2,13) 126.5645 -DE/DX = 0.0 ! ! A10 A(1,2,16) 121.2495 -DE/DX = 0.0 ! ! A11 A(8,2,13) 88.3385 -DE/DX = 0.0 ! ! A12 A(8,2,14) 84.7093 -DE/DX = 0.0 ! ! A13 A(8,2,16) 114.745 -DE/DX = 0.0 ! ! A14 A(13,2,14) 45.6161 -DE/DX = 0.0 ! ! A15 A(13,2,16) 72.7061 -DE/DX = 0.0 ! ! A16 A(14,2,16) 115.4616 -DE/DX = 0.0 ! ! A17 A(4,3,7) 119.9932 -DE/DX = 0.0 ! ! A18 A(4,3,10) 126.5664 -DE/DX = 0.0 ! ! A19 A(4,3,15) 121.2494 -DE/DX = 0.0 ! ! A20 A(7,3,10) 88.3355 -DE/DX = 0.0 ! ! A21 A(7,3,11) 84.7086 -DE/DX = 0.0 ! ! A22 A(7,3,15) 114.7448 -DE/DX = 0.0 ! ! A23 A(10,3,11) 45.6161 -DE/DX = 0.0 ! ! A24 A(10,3,15) 72.7081 -DE/DX = 0.0 ! ! A25 A(11,3,15) 115.4629 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1878 -DE/DX = 0.0 ! ! A27 A(1,4,6) 118.396 -DE/DX = 0.0 ! ! A28 A(1,4,9) 89.8458 -DE/DX = 0.0 ! ! A29 A(1,4,11) 101.3152 -DE/DX = 0.0 ! ! A30 A(3,4,6) 119.64 -DE/DX = 0.0 ! ! A31 A(6,4,9) 122.9495 -DE/DX = 0.0 ! ! A32 A(6,4,11) 99.8607 -DE/DX = 0.0 ! ! A33 A(3,9,12) 109.9423 -DE/DX = 0.0 ! ! A34 A(4,9,7) 47.9696 -DE/DX = 0.0 ! ! A35 A(4,9,10) 120.1652 -DE/DX = 0.0 ! ! A36 A(4,9,12) 90.1543 -DE/DX = 0.0 ! ! A37 A(4,9,15) 49.9602 -DE/DX = 0.0 ! ! A38 A(7,9,10) 79.0343 -DE/DX = 0.0 ! ! A39 A(7,9,11) 76.1895 -DE/DX = 0.0 ! ! A40 A(7,9,12) 134.5303 -DE/DX = 0.0 ! ! A41 A(7,9,15) 43.7498 -DE/DX = 0.0 ! ! A42 A(10,9,11) 115.2691 -DE/DX = 0.0 ! ! A43 A(10,9,12) 119.9912 -DE/DX = 0.0 ! ! A44 A(10,9,15) 73.7217 -DE/DX = 0.0 ! ! A45 A(11,9,12) 120.0104 -DE/DX = 0.0 ! ! A46 A(11,9,15) 117.8946 -DE/DX = 0.0 ! ! A47 A(12,9,15) 98.6471 -DE/DX = 0.0 ! ! A48 A(1,12,8) 47.969 -DE/DX = 0.0 ! ! A49 A(1,12,9) 90.1558 -DE/DX = 0.0 ! ! A50 A(1,12,13) 120.1638 -DE/DX = 0.0 ! ! A51 A(1,12,16) 49.96 -DE/DX = 0.0 ! ! A52 A(2,12,9) 109.9452 -DE/DX = 0.0 ! ! A53 A(8,12,9) 134.5322 -DE/DX = 0.0 ! ! A54 A(8,12,13) 79.0346 -DE/DX = 0.0 ! ! A55 A(8,12,14) 76.1864 -DE/DX = 0.0 ! ! A56 A(8,12,16) 43.7489 -DE/DX = 0.0 ! ! A57 A(9,12,13) 119.9911 -DE/DX = 0.0 ! ! A58 A(9,12,14) 120.0108 -DE/DX = 0.0 ! ! A59 A(9,12,16) 98.6509 -DE/DX = 0.0 ! ! A60 A(13,12,14) 115.2693 -DE/DX = 0.0 ! ! A61 A(13,12,16) 73.7196 -DE/DX = 0.0 ! ! A62 A(14,12,16) 117.8912 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0704 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 56.3382 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.644 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6757 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) -113.4079 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 155.61 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8721 -DE/DX = 0.0 ! ! D9 D(2,1,4,9) -41.7865 -DE/DX = 0.0 ! ! D10 D(2,1,4,11) -62.0112 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8693 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D13 D(5,1,4,9) 128.0837 -DE/DX = 0.0 ! ! D14 D(5,1,4,11) 107.859 -DE/DX = 0.0 ! ! D15 D(12,1,4,3) 41.7849 -DE/DX = 0.0 ! ! D16 D(12,1,4,6) -128.0863 -DE/DX = 0.0 ! ! D17 D(12,1,4,9) -0.0006 -DE/DX = 0.0 ! ! D18 D(12,1,4,11) -20.2253 -DE/DX = 0.0 ! ! D19 D(14,1,4,3) 62.0091 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) -107.8622 -DE/DX = 0.0 ! ! D21 D(14,1,4,9) 20.2235 -DE/DX = 0.0 ! ! D22 D(14,1,4,11) -0.0012 -DE/DX = 0.0 ! ! D23 D(4,1,12,8) -160.3408 -DE/DX = 0.0 ! ! D24 D(4,1,12,9) 0.0013 -DE/DX = 0.0 ! ! D25 D(4,1,12,13) -125.4306 -DE/DX = 0.0 ! ! D26 D(4,1,12,16) -101.1957 -DE/DX = 0.0 ! ! D27 D(5,1,12,8) 75.2603 -DE/DX = 0.0 ! ! D28 D(5,1,12,9) -124.3976 -DE/DX = 0.0 ! ! D29 D(5,1,12,13) 110.1705 -DE/DX = 0.0 ! ! D30 D(5,1,12,16) 134.4054 -DE/DX = 0.0 ! ! D31 D(12,2,14,1) 111.3586 -DE/DX = 0.0 ! ! D32 D(7,3,4,1) -169.0707 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 0.6765 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) -56.3415 -DE/DX = 0.0 ! ! D35 D(10,3,4,6) 113.4057 -DE/DX = 0.0 ! ! D36 D(15,3,4,1) 34.6446 -DE/DX = 0.0 ! ! D37 D(15,3,4,6) -155.6082 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 160.3404 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) 125.4328 -DE/DX = 0.0 ! ! D40 D(1,4,9,12) 0.0013 -DE/DX = 0.0 ! ! D41 D(1,4,9,15) 101.1944 -DE/DX = 0.0 ! ! D42 D(6,4,9,7) -75.2589 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -110.1665 -DE/DX = 0.0 ! ! D44 D(6,4,9,12) 124.402 -DE/DX = 0.0 ! ! D45 D(6,4,9,15) -134.4048 -DE/DX = 0.0 ! ! D46 D(9,4,11,3) 57.9705 -DE/DX = 0.0 ! ! D47 D(3,9,12,1) -23.2907 -DE/DX = 0.0 ! ! D48 D(3,9,12,2) -0.0016 -DE/DX = 0.0 ! ! D49 D(3,9,12,8) -2.7713 -DE/DX = 0.0 ! ! D50 D(3,9,12,13) 102.2814 -DE/DX = 0.0 ! ! D51 D(3,9,12,14) -103.2254 -DE/DX = 0.0 ! ! D52 D(3,9,12,16) 26.144 -DE/DX = 0.0 ! ! D53 D(4,9,12,1) -0.0006 -DE/DX = 0.0 ! ! D54 D(4,9,12,2) 23.2884 -DE/DX = 0.0 ! ! D55 D(4,9,12,8) 20.5188 -DE/DX = 0.0 ! ! D56 D(4,9,12,13) 125.5715 -DE/DX = 0.0 ! ! D57 D(4,9,12,14) -79.9353 -DE/DX = 0.0 ! ! D58 D(4,9,12,16) 49.434 -DE/DX = 0.0 ! ! D59 D(7,9,12,1) -20.5228 -DE/DX = 0.0 ! ! D60 D(7,9,12,2) 2.7663 -DE/DX = 0.0 ! ! D61 D(7,9,12,8) -0.0033 -DE/DX = 0.0 ! ! D62 D(7,9,12,13) 105.0494 -DE/DX = 0.0 ! ! D63 D(7,9,12,14) -100.4574 -DE/DX = 0.0 ! ! D64 D(7,9,12,16) 28.9119 -DE/DX = 0.0 ! ! D65 D(10,9,12,1) -125.5734 -DE/DX = 0.0 ! ! D66 D(10,9,12,2) -102.2844 -DE/DX = 0.0 ! ! D67 D(10,9,12,8) -105.054 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0013 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 154.4919 -DE/DX = 0.0 ! ! D70 D(10,9,12,16) -76.1387 -DE/DX = 0.0 ! ! D71 D(11,9,12,1) 79.9346 -DE/DX = 0.0 ! ! D72 D(11,9,12,2) 103.2236 -DE/DX = 0.0 ! ! D73 D(11,9,12,8) 100.454 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -154.4933 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0001 -DE/DX = 0.0 ! ! D76 D(11,9,12,16) 129.3692 -DE/DX = 0.0 ! ! D77 D(15,9,12,1) -49.4358 -DE/DX = 0.0 ! ! D78 D(15,9,12,2) -26.1467 -DE/DX = 0.0 ! ! D79 D(15,9,12,8) -28.9163 -DE/DX = 0.0 ! ! D80 D(15,9,12,13) 76.1364 -DE/DX = 0.0 ! ! D81 D(15,9,12,14) -129.3704 -DE/DX = 0.0 ! ! 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19,0.00113996,0.00048661,-0.01557307,-0.02896089,0.00539485,0.00006033 ,-0.00099463,-0.00049370,0.00018517,0.00080473,0.00008188,-0.00031431, -0.00118386,-0.00018560,-0.10613747,0.09983925,-0.02426560,0.01371360, -0.03069708,-0.10012622,0.06586954,-0.10972374,0.00141699,0.00129068,- 0.00046843,-0.00147461,-0.00026313,-0.00051828,0.00048264,0.00029507,- 0.00285247,-0.00010371,-0.00041911,0.00005925,0.00000407,0.00003977,0. 00002954,0.00695191,-0.00334139,0.00685500,0.00075219,-0.00057263,-0.0 0075651,-0.00000166,0.00009258,0.00006755,0.00001358,0.00015401,0.0000 5671,-0.00064700,0.00119646,0.00106455,-0.00013038,-0.00091634,-0.0000 0632,-0.00003112,0.00002913,-0.00007221,0.00223165,-0.00036364,-0.0007 4624,0.11492735,-0.07680486,0.13770927\\-0.00001050,0.00001611,0.00009 862,0.00000152,-0.00000751,-0.00008884,-0.00008121,-0.00000785,-0.0000 3627,0.00009085,0.00001777,0.00003323,-0.00000607,-0.00001200,0.000012 00,0.00001364,-0.00001312,-0.00000043,-0.00000540,0.00001377,-0.000006 48,-0.00000374,0.00001257,-0.00000827,-0.00010632,-0.00000385,0.000019 30,0.00000855,-0.00000242,-0.00000030,0.00000877,0.00003145,0.00001810 ,0.00006567,-0.00000640,-0.00008962,-0.00000386,-0.00000269,0.00000698 ,0.00001189,0.00003099,0.00001587,0.00001135,-0.00003351,0.00001145,0. 00000485,-0.00003330,0.00001467\\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 22:52:14 2010.