Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/59078/Gau-12442.inp -scrdir=/home/scan-user-1/run/59078/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 12443. 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 21-Mar-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.914110.cx1b/rwf ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq mp2/cc-pvdz geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=1/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/5=1,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------- cyclopentadiene_dimer_exo ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81087 0.10659 1.32292 H -1.46539 0.00126 2.20539 H 0.20609 0.27387 1.68737 C -1.00637 -1.11048 0.43868 H -0.79939 -2.11521 0.79913 C -2.10083 -0.81147 -0.40261 H -2.60801 -1.52141 -1.04801 C -1.35717 1.18009 0.42856 H -1.30301 2.23966 0.65338 C -2.26471 0.58358 -0.44168 H -2.93156 1.11566 -1.11376 C 1.87389 -1.11114 0.03594 H 2.57378 -1.65748 -0.61619 H 1.69136 -1.76448 0.89933 C 2.44568 0.23217 0.41537 H 3.27233 0.36501 1.10525 C 1.76209 1.21034 -0.22251 H 1.97603 2.27372 -0.1625 C 0.62413 -0.75343 -0.77438 H 0.31625 -1.42958 -1.56358 C 0.65357 0.64892 -0.97728 H 0.15513 1.16799 -1.78382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1037 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0932 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.517 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5002 calculate D2E/DX2 analytically ! ! R5 R(3,15) 2.5759 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.6355 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4125 calculate D2E/DX2 analytically ! ! R9 R(4,19) 2.0634 calculate D2E/DX2 analytically ! ! R10 R(4,20) 2.4208 calculate D2E/DX2 analytically ! ! R11 R(5,19) 2.5213 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.4052 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.3917 calculate D2E/DX2 analytically ! ! R16 R(8,21) 2.5103 calculate D2E/DX2 analytically ! ! R17 R(8,22) 2.6799 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.086 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1016 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.5084 calculate D2E/DX2 analytically ! ! R22 R(12,19) 1.5318 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.3531 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0864 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.4539 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0839 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.4173 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4398 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2425 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.2069 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.9117 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.3413 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 100.3504 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 129.9191 calculate D2E/DX2 analytically ! ! A8 A(1,3,17) 111.2239 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 121.5735 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 106.0928 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 95.8548 calculate D2E/DX2 analytically ! ! A12 A(1,4,20) 121.1609 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 122.7227 calculate D2E/DX2 analytically ! ! A14 A(5,4,20) 92.7728 calculate D2E/DX2 analytically ! ! A15 A(6,4,19) 103.0322 calculate D2E/DX2 analytically ! ! A16 A(6,4,20) 87.6279 calculate D2E/DX2 analytically ! ! A17 A(4,6,7) 125.2997 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 108.488 calculate D2E/DX2 analytically ! ! A19 A(7,6,10) 125.3383 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 123.8712 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 107.6701 calculate D2E/DX2 analytically ! ! A22 A(1,8,21) 83.729 calculate D2E/DX2 analytically ! ! A23 A(1,8,22) 106.4645 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 125.5185 calculate D2E/DX2 analytically ! ! A25 A(9,8,21) 106.429 calculate D2E/DX2 analytically ! ! A26 A(9,8,22) 98.4745 calculate D2E/DX2 analytically ! ! A27 A(10,8,21) 94.6722 calculate D2E/DX2 analytically ! ! A28 A(10,8,22) 81.3637 calculate D2E/DX2 analytically ! ! A29 A(6,10,8) 109.3957 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 125.1147 calculate D2E/DX2 analytically ! ! A31 A(8,10,11) 125.2665 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 106.0216 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 110.4709 calculate D2E/DX2 analytically ! ! A34 A(13,12,19) 108.7235 calculate D2E/DX2 analytically ! ! A35 A(14,12,15) 113.2727 calculate D2E/DX2 analytically ! ! A36 A(14,12,19) 114.7887 calculate D2E/DX2 analytically ! ! A37 A(15,12,19) 103.5542 calculate D2E/DX2 analytically ! ! A38 A(3,15,12) 78.9926 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 110.273 calculate D2E/DX2 analytically ! ! A40 A(12,15,16) 123.9061 calculate D2E/DX2 analytically ! ! A41 A(12,15,17) 109.4919 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 126.5989 calculate D2E/DX2 analytically ! ! A43 A(3,17,18) 115.0915 calculate D2E/DX2 analytically ! ! A44 A(3,17,21) 77.8097 calculate D2E/DX2 analytically ! ! A45 A(15,17,18) 125.5962 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 110.5349 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 123.837 calculate D2E/DX2 analytically ! ! A48 A(4,19,12) 107.0556 calculate D2E/DX2 analytically ! ! A49 A(4,19,21) 105.7717 calculate D2E/DX2 analytically ! ! A50 A(5,19,12) 90.2505 calculate D2E/DX2 analytically ! ! A51 A(5,19,20) 87.5416 calculate D2E/DX2 analytically ! ! A52 A(5,19,21) 129.4581 calculate D2E/DX2 analytically ! ! A53 A(12,19,20) 118.1146 calculate D2E/DX2 analytically ! ! A54 A(12,19,21) 106.8488 calculate D2E/DX2 analytically ! ! A55 A(20,19,21) 121.26 calculate D2E/DX2 analytically ! ! A56 A(8,21,17) 103.7854 calculate D2E/DX2 analytically ! ! A57 A(8,21,19) 96.4629 calculate D2E/DX2 analytically ! ! A58 A(17,21,19) 108.8817 calculate D2E/DX2 analytically ! ! A59 A(17,21,22) 123.6091 calculate D2E/DX2 analytically ! ! A60 A(19,21,22) 124.9182 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,15) 168.3059 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,17) -164.0124 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,15) 47.1468 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,17) 74.8285 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,15) -69.667 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,17) -41.9854 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -60.0271 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 86.8687 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,19) -167.734 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,20) -176.0019 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,5) 60.7011 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) -152.4031 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,19) -47.0059 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,20) -55.2737 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,5) -174.3777 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,6) -27.4819 calculate D2E/DX2 analytically ! ! D17 D(8,1,4,19) 77.9153 calculate D2E/DX2 analytically ! ! D18 D(8,1,4,20) 69.6475 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,9) 73.2288 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) -88.2478 calculate D2E/DX2 analytically ! ! D21 D(2,1,8,21) 178.8291 calculate D2E/DX2 analytically ! ! D22 D(2,1,8,22) -174.2231 calculate D2E/DX2 analytically ! ! D23 D(3,1,8,9) -47.845 calculate D2E/DX2 analytically ! ! D24 D(3,1,8,10) 150.6783 calculate D2E/DX2 analytically ! ! D25 D(3,1,8,21) 57.7552 calculate D2E/DX2 analytically ! ! D26 D(3,1,8,22) 64.7031 calculate D2E/DX2 analytically ! ! D27 D(4,1,8,9) -173.1553 calculate D2E/DX2 analytically ! ! D28 D(4,1,8,10) 25.368 calculate D2E/DX2 analytically ! ! D29 D(4,1,8,21) -67.5551 calculate D2E/DX2 analytically ! ! D30 D(4,1,8,22) -60.6073 calculate D2E/DX2 analytically ! ! D31 D(1,3,15,12) -53.2689 calculate D2E/DX2 analytically ! ! D32 D(1,3,15,16) -175.543 calculate D2E/DX2 analytically ! ! D33 D(1,3,17,18) 103.5575 calculate D2E/DX2 analytically ! ! D34 D(1,3,17,21) -18.3049 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,7) -169.6931 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,10) 20.5664 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) -23.2726 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,10) 166.9869 calculate D2E/DX2 analytically ! ! D39 D(19,4,6,7) 90.1845 calculate D2E/DX2 analytically ! ! D40 D(19,4,6,10) -79.556 calculate D2E/DX2 analytically ! ! D41 D(20,4,6,7) 68.5001 calculate D2E/DX2 analytically ! ! D42 D(20,4,6,10) -101.2404 calculate D2E/DX2 analytically ! ! D43 D(1,4,19,12) 74.3816 calculate D2E/DX2 analytically ! ! D44 D(1,4,19,21) -39.3024 calculate D2E/DX2 analytically ! ! D45 D(6,4,19,12) -177.5744 calculate D2E/DX2 analytically ! ! D46 D(6,4,19,21) 68.7417 calculate D2E/DX2 analytically ! ! D47 D(4,6,10,8) -4.0565 calculate D2E/DX2 analytically ! ! D48 D(4,6,10,11) 170.7439 calculate D2E/DX2 analytically ! ! D49 D(7,6,10,8) -173.7921 calculate D2E/DX2 analytically ! ! D50 D(7,6,10,11) 1.0083 calculate D2E/DX2 analytically ! ! D51 D(1,8,10,6) -14.4692 calculate D2E/DX2 analytically ! ! D52 D(1,8,10,11) 170.7401 calculate D2E/DX2 analytically ! ! D53 D(9,8,10,6) -175.5595 calculate D2E/DX2 analytically ! ! D54 D(9,8,10,11) 9.6498 calculate D2E/DX2 analytically ! ! D55 D(21,8,10,6) 70.4255 calculate D2E/DX2 analytically ! ! D56 D(21,8,10,11) -104.3652 calculate D2E/DX2 analytically ! ! D57 D(22,8,10,6) 90.1552 calculate D2E/DX2 analytically ! ! D58 D(22,8,10,11) -84.6355 calculate D2E/DX2 analytically ! ! D59 D(1,8,21,17) -72.8422 calculate D2E/DX2 analytically ! ! D60 D(1,8,21,19) 38.4507 calculate D2E/DX2 analytically ! ! D61 D(9,8,21,17) 50.6722 calculate D2E/DX2 analytically ! ! D62 D(9,8,21,19) 161.9652 calculate D2E/DX2 analytically ! ! D63 D(10,8,21,17) 179.8562 calculate D2E/DX2 analytically ! ! D64 D(10,8,21,19) -68.8508 calculate D2E/DX2 analytically ! ! D65 D(13,12,15,3) -178.9957 calculate D2E/DX2 analytically ! ! D66 D(13,12,15,16) -71.8639 calculate D2E/DX2 analytically ! ! D67 D(13,12,15,17) 108.7382 calculate D2E/DX2 analytically ! ! D68 D(14,12,15,3) -60.2281 calculate D2E/DX2 analytically ! ! D69 D(14,12,15,16) 46.9037 calculate D2E/DX2 analytically ! ! D70 D(14,12,15,17) -132.4942 calculate D2E/DX2 analytically ! ! D71 D(19,12,15,3) 64.7438 calculate D2E/DX2 analytically ! ! D72 D(19,12,15,16) 171.8756 calculate D2E/DX2 analytically ! ! D73 D(19,12,15,17) -7.5223 calculate D2E/DX2 analytically ! ! D74 D(13,12,19,4) 137.7371 calculate D2E/DX2 analytically ! ! D75 D(13,12,19,5) 118.9808 calculate D2E/DX2 analytically ! ! D76 D(13,12,19,20) 31.6344 calculate D2E/DX2 analytically ! ! D77 D(13,12,19,21) -109.3102 calculate D2E/DX2 analytically ! ! D78 D(14,12,19,4) 19.2128 calculate D2E/DX2 analytically ! ! D79 D(14,12,19,5) 0.4565 calculate D2E/DX2 analytically ! ! D80 D(14,12,19,20) -86.8899 calculate D2E/DX2 analytically ! ! D81 D(14,12,19,21) 132.1656 calculate D2E/DX2 analytically ! ! D82 D(15,12,19,4) -104.7748 calculate D2E/DX2 analytically ! ! D83 D(15,12,19,5) -123.5311 calculate D2E/DX2 analytically ! ! D84 D(15,12,19,20) 149.1225 calculate D2E/DX2 analytically ! ! D85 D(15,12,19,21) 8.178 calculate D2E/DX2 analytically ! ! D86 D(12,15,17,18) -177.9082 calculate D2E/DX2 analytically ! ! D87 D(12,15,17,21) 4.0913 calculate D2E/DX2 analytically ! ! D88 D(16,15,17,18) 2.7143 calculate D2E/DX2 analytically ! ! D89 D(16,15,17,21) -175.2863 calculate D2E/DX2 analytically ! ! D90 D(3,17,21,8) 37.4879 calculate D2E/DX2 analytically ! ! D91 D(3,17,21,19) -64.4239 calculate D2E/DX2 analytically ! ! D92 D(3,17,21,22) 133.0788 calculate D2E/DX2 analytically ! ! D93 D(15,17,21,8) 103.3521 calculate D2E/DX2 analytically ! ! D94 D(15,17,21,19) 1.4404 calculate D2E/DX2 analytically ! ! D95 D(15,17,21,22) -161.0569 calculate D2E/DX2 analytically ! ! D96 D(18,17,21,8) -74.6906 calculate D2E/DX2 analytically ! ! D97 D(18,17,21,19) -176.6023 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,22) 20.9004 calculate D2E/DX2 analytically ! ! D99 D(4,19,21,8) 0.6657 calculate D2E/DX2 analytically ! ! D100 D(4,19,21,17) 107.655 calculate D2E/DX2 analytically ! ! D101 D(4,19,21,22) -90.1314 calculate D2E/DX2 analytically ! ! D102 D(5,19,21,8) -8.3765 calculate D2E/DX2 analytically ! ! D103 D(5,19,21,17) 98.6128 calculate D2E/DX2 analytically ! ! D104 D(5,19,21,22) -99.1736 calculate D2E/DX2 analytically ! ! D105 D(12,19,21,8) -113.1615 calculate D2E/DX2 analytically ! ! D106 D(12,19,21,17) -6.1722 calculate D2E/DX2 analytically ! ! D107 D(12,19,21,22) 156.0414 calculate D2E/DX2 analytically ! ! D108 D(20,19,21,8) 107.3885 calculate D2E/DX2 analytically ! ! D109 D(20,19,21,17) -145.6222 calculate D2E/DX2 analytically ! ! D110 D(20,19,21,22) 16.5914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 132 maximum allowed number of steps= 132. 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 -0.810869 0.106588 1.322916 2 1 0 -1.465392 0.001256 2.205392 3 1 0 0.206088 0.273872 1.687374 4 6 0 -1.006371 -1.110483 0.438684 5 1 0 -0.799386 -2.115213 0.799125 6 6 0 -2.100828 -0.811471 -0.402608 7 1 0 -2.608006 -1.521407 -1.048007 8 6 0 -1.357173 1.180092 0.428555 9 1 0 -1.303014 2.239663 0.653378 10 6 0 -2.264714 0.583579 -0.441684 11 1 0 -2.931557 1.115660 -1.113764 12 6 0 1.873894 -1.111141 0.035937 13 1 0 2.573776 -1.657484 -0.616189 14 1 0 1.691355 -1.764478 0.899328 15 6 0 2.445681 0.232174 0.415373 16 1 0 3.272326 0.365008 1.105249 17 6 0 1.762085 1.210336 -0.222507 18 1 0 1.976032 2.273723 -0.162503 19 6 0 0.624125 -0.753426 -0.774383 20 1 0 0.316254 -1.429575 -1.563581 21 6 0 0.653566 0.648917 -0.977278 22 1 0 0.155133 1.167990 -1.783823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103748 0.000000 3 H 1.093167 1.771019 0.000000 4 C 1.517020 2.137270 2.223898 0.000000 5 H 2.282737 2.626898 2.740017 1.087310 0.000000 6 C 2.341850 2.804633 3.296643 1.412451 2.199467 7 H 3.391363 3.769440 4.315607 2.223588 2.652472 8 C 1.500247 2.135068 2.202191 2.317304 3.362660 9 H 2.289213 2.728659 2.685306 3.370099 4.386323 10 C 2.335594 2.825779 3.276228 2.286552 3.312140 11 H 3.384221 3.795831 4.289498 3.327484 4.317851 12 C 3.216696 4.134585 2.725267 2.908287 2.955849 13 H 4.281110 5.198809 3.826550 3.772190 3.686577 14 H 3.153005 3.845604 2.642330 2.813828 2.517309 15 C 3.382976 4.307433 2.575947 3.704043 4.023425 16 H 4.097150 4.877356 3.122337 4.574782 4.777452 17 C 3.197919 4.215824 2.635477 3.672564 4.320202 18 H 3.830112 4.755463 3.248715 4.550715 5.281139 19 C 2.682815 3.716811 2.700064 2.063380 2.521265 20 H 3.458622 4.407573 3.671863 2.420789 2.701320 21 C 2.780213 3.877994 2.727868 2.802825 3.592644 22 H 3.422216 4.461077 3.584864 3.388225 4.285108 6 7 8 9 10 6 C 0.000000 7 H 1.085255 0.000000 8 C 2.282581 3.323088 0.000000 9 H 3.325813 4.329361 1.084513 0.000000 10 C 1.405187 2.217305 1.391680 2.206047 0.000000 11 H 2.215781 2.657655 2.204900 2.652984 1.086039 12 C 4.010055 4.629328 3.980413 4.658526 4.497585 13 H 4.755342 5.201524 4.959404 5.641725 5.335148 14 H 4.121154 4.726066 4.264463 5.005985 4.791886 15 C 4.735930 5.545834 3.919237 4.259034 4.800610 16 H 5.703378 6.540136 4.749162 4.965104 5.753224 17 C 4.363741 5.219345 3.186623 3.349854 4.081173 18 H 5.118287 6.016688 3.557476 3.379196 4.573670 19 C 2.750810 3.333367 3.018459 3.835485 3.200572 20 H 2.751762 2.970782 3.685014 4.582602 3.460179 21 C 3.170121 3.918311 2.510296 3.002951 2.967741 22 H 3.303843 3.925458 2.679894 3.035560 2.828168 11 12 13 14 15 11 H 0.000000 12 C 5.419669 0.000000 13 H 6.184384 1.101632 0.000000 14 H 5.806811 1.098004 1.756959 0.000000 15 C 5.659814 1.508445 2.156696 2.188570 0.000000 16 H 6.631415 2.297402 2.746233 2.660185 1.084857 17 C 4.778449 2.338493 3.006363 3.180100 1.353143 18 H 5.131319 3.392214 4.002189 4.185163 2.173116 19 C 4.031319 1.531829 2.154875 2.227670 2.388513 20 H 4.150763 2.255238 2.458841 2.840596 3.348452 21 C 3.617953 2.369306 3.022760 3.228487 2.307559 22 H 3.159015 3.385278 3.898270 4.261296 3.310412 16 17 18 19 20 16 H 0.000000 17 C 2.181363 0.000000 18 H 2.632635 1.086354 0.000000 19 C 3.434659 2.335783 3.371303 0.000000 20 H 4.368243 3.295154 4.293285 1.083880 0.000000 21 C 3.357890 1.453852 2.247837 1.417251 2.185786 22 H 4.325322 2.240936 2.677125 2.220532 2.611860 21 22 21 C 0.000000 22 H 1.080920 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810869 0.106588 1.322916 2 1 0 -1.465392 0.001256 2.205392 3 1 0 0.206088 0.273872 1.687374 4 6 0 -1.006371 -1.110483 0.438684 5 1 0 -0.799386 -2.115213 0.799125 6 6 0 -2.100828 -0.811471 -0.402608 7 1 0 -2.608006 -1.521407 -1.048007 8 6 0 -1.357173 1.180092 0.428555 9 1 0 -1.303014 2.239663 0.653378 10 6 0 -2.264714 0.583579 -0.441684 11 1 0 -2.931557 1.115660 -1.113764 12 6 0 1.873894 -1.111141 0.035937 13 1 0 2.573776 -1.657484 -0.616189 14 1 0 1.691355 -1.764478 0.899328 15 6 0 2.445681 0.232174 0.415373 16 1 0 3.272326 0.365008 1.105249 17 6 0 1.762085 1.210336 -0.222507 18 1 0 1.976032 2.273723 -0.162503 19 6 0 0.624125 -0.753426 -0.774383 20 1 0 0.316254 -1.429575 -1.563581 21 6 0 0.653566 0.648917 -0.977278 22 1 0 0.155133 1.167990 -1.783823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050912 1.1682668 1.0559253 Standard basis: CC-pVDZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 414 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.3760546737 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=250283270. SCF Done: E(RHF) = -385.544139396 A.U. after 16 cycles Convg = 0.8625D-08 -V/T = 2.0013 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 10 NFV= 0 NROrb= 190 NOA= 26 NOB= 26 NVA= 164 NVB= 164 Disk-based method using ON**2 memory for 26 occupieds at a time. Permanent disk used for amplitudes= 43277796 words. Estimated scratch disk usage= 470301120 words. Actual scratch disk usage= 421672384 words. JobTyp=1 Pass 1: I= 11 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7336109128D-01 E2= -0.1815134378D+00 alpha-beta T2 = 0.3894687595D+00 E2= -0.1026358510D+01 beta-beta T2 = 0.7336109128D-01 E2= -0.1815134378D+00 ANorm= 0.1239431701D+01 E2 = -0.1389385385D+01 EUMP2 = -0.38693352478107D+03 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=246254937. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 8.56D-15 1.45D-09 XBig12= 6.54D+01 6.29D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.56D-15 1.45D-09 XBig12= 4.25D+00 2.68D-01. 66 vectors produced by pass 2 Test12= 8.56D-15 1.45D-09 XBig12= 9.97D-02 6.12D-02. 66 vectors produced by pass 3 Test12= 8.56D-15 1.45D-09 XBig12= 1.22D-03 3.73D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.45D-09 XBig12= 1.24D-05 4.77D-04. 66 vectors produced by pass 5 Test12= 8.56D-15 1.45D-09 XBig12= 8.37D-08 2.52D-05. 66 vectors produced by pass 6 Test12= 8.56D-15 1.45D-09 XBig12= 4.36D-10 1.94D-06. 10 vectors produced by pass 7 Test12= 8.56D-15 1.45D-09 XBig12= 2.10D-12 1.27D-07. 3 vectors produced by pass 8 Test12= 8.56D-15 1.45D-09 XBig12= 1.09D-14 9.84D-09. Inverted reduced A of dimension 475 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. MDV= 917504000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 69714432 In DefCFB: NBatch= 1 ICI= 36 ICA=164 LFMax= 36 Large arrays: LIAPS= 991872000 LIARS= 130183200 words. Semi-Direct transformation. ModeAB= 4 MOrb= 36 LenV= 916257651 LASXX= 126108945 LTotXX= 126108945 LenRXX= 254233881 LTotAB= 128124936 MaxLAS= 157384800 LenRXY= 0 NonZer= 380342826 LenScr= 572751872 LnRSAI= 157384800 LnScr1= 237003776 LExtra= 0 Total= 1221374329 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 36. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7336109128D-01 E2= -0.1815134378D+00 alpha-beta T2 = 0.3894687595D+00 E2= -0.1026358510D+01 beta-beta T2 = 0.7336109128D-01 E2= -0.1815134378D+00 ANorm= 0.1752821122D+01 E2 = -0.1389385385D+01 EUMP2 = -0.38693352478107D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.40D-03 Max=5.24D-02 LinEq1: Iter= 1 NonCon= 1 RMS=6.97D-04 Max=8.39D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-04 Max=1.04D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.62D-05 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.60D-05 Max=4.63D-04 LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-06 Max=2.94D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-06 Max=4.51D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.53D-07 Max=1.90D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.09D-07 Max=1.24D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-07 Max=5.57D-06 LinEq1: Iter= 11 NonCon= 1 RMS=5.56D-08 Max=1.22D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.91D-08 Max=3.95D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.57D-09 Max=1.15D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.89D-09 Max=4.25D-08 LinEq1: Iter= 15 NonCon= 1 RMS=6.34D-10 Max=1.03D-08 LinEq1: Iter= 16 NonCon= 1 RMS=1.86D-10 Max=3.03D-09 LinEq1: Iter= 17 NonCon= 0 RMS=5.37D-11 Max=6.80D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. R2 and R3 integrals will be kept in memory, NReq= 495563040. DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.24379 -11.23570 -11.23553 -11.23243 -11.22937 Alpha occ. eigenvalues -- -11.22846 -11.22536 -11.22441 -11.22427 -11.21863 Alpha occ. eigenvalues -- -1.15814 -1.12705 -0.96674 -0.95281 -0.94606 Alpha occ. eigenvalues -- -0.93479 -0.75909 -0.74747 -0.72221 -0.71204 Alpha occ. eigenvalues -- -0.68663 -0.67849 -0.61961 -0.55956 -0.54398 Alpha occ. eigenvalues -- -0.53214 -0.52254 -0.51675 -0.50927 -0.50322 Alpha occ. eigenvalues -- -0.48875 -0.48057 -0.42456 -0.38313 -0.32232 Alpha occ. eigenvalues -- -0.24241 Alpha virt. eigenvalues -- 0.09759 0.16034 0.18496 0.20245 0.21589 Alpha virt. eigenvalues -- 0.22024 0.22725 0.24138 0.24326 0.25011 Alpha virt. eigenvalues -- 0.25748 0.27385 0.27918 0.29155 0.30346 Alpha virt. eigenvalues -- 0.33905 0.36754 0.37710 0.38593 0.40484 Alpha virt. eigenvalues -- 0.44199 0.45834 0.47762 0.49013 0.57324 Alpha virt. eigenvalues -- 0.59177 0.60941 0.61370 0.63480 0.66562 Alpha virt. eigenvalues -- 0.67915 0.68768 0.70356 0.71845 0.72301 Alpha virt. eigenvalues -- 0.72966 0.74084 0.74751 0.77328 0.78817 Alpha virt. eigenvalues -- 0.79631 0.81643 0.83491 0.84181 0.84629 Alpha virt. eigenvalues -- 0.85324 0.85931 0.88773 0.89073 0.90036 Alpha virt. eigenvalues -- 0.91030 0.92436 0.93431 0.94669 0.95610 Alpha virt. eigenvalues -- 0.95976 0.97012 0.98342 0.99814 1.00186 Alpha virt. eigenvalues -- 1.01721 1.03403 1.04133 1.08510 1.12422 Alpha virt. eigenvalues -- 1.13609 1.14027 1.15096 1.18560 1.22505 Alpha virt. eigenvalues -- 1.23811 1.26176 1.27912 1.28810 1.29902 Alpha virt. eigenvalues -- 1.31854 1.35380 1.36418 1.38864 1.42196 Alpha virt. eigenvalues -- 1.47012 1.51994 1.53409 1.54233 1.58498 Alpha virt. eigenvalues -- 1.61699 1.62675 1.64019 1.65535 1.70420 Alpha virt. eigenvalues -- 1.74545 1.77149 1.77719 1.78752 1.80375 Alpha virt. eigenvalues -- 1.82355 1.82716 1.85518 1.86384 1.88235 Alpha virt. eigenvalues -- 1.89539 1.90413 1.92073 1.93370 1.93969 Alpha virt. eigenvalues -- 1.95709 1.98192 1.98744 2.01002 2.01506 Alpha virt. eigenvalues -- 2.02776 2.03678 2.05438 2.06662 2.07249 Alpha virt. eigenvalues -- 2.07417 2.08855 2.10461 2.12480 2.13356 Alpha virt. eigenvalues -- 2.14843 2.15187 2.15781 2.16802 2.20026 Alpha virt. eigenvalues -- 2.23719 2.25203 2.27604 2.27970 2.28494 Alpha virt. eigenvalues -- 2.31431 2.33119 2.35150 2.37065 2.37491 Alpha virt. eigenvalues -- 2.39808 2.43623 2.44034 2.45702 2.46705 Alpha virt. eigenvalues -- 2.49777 2.52168 2.59241 2.62155 2.63067 Alpha virt. eigenvalues -- 2.66438 2.72050 2.75706 2.76801 2.78695 Alpha virt. eigenvalues -- 2.81305 2.83995 2.84810 2.88835 2.91987 Alpha virt. eigenvalues -- 2.93528 2.95186 2.98823 3.00813 3.03163 Alpha virt. eigenvalues -- 3.18162 3.23522 3.55446 3.63595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.584573 0.388572 0.411094 0.408561 -0.026154 -0.087367 2 H 0.388572 0.621587 -0.032770 -0.018174 -0.000766 -0.001275 3 H 0.411094 -0.032770 0.622041 -0.017932 -0.001435 0.005176 4 C 0.408561 -0.018174 -0.017932 4.993689 0.414894 0.540404 5 H -0.026154 -0.000766 -0.001435 0.414894 0.620742 -0.025660 6 C -0.087367 -0.001275 0.005176 0.540404 -0.025660 4.825196 7 H 0.004864 -0.000143 -0.000121 -0.034818 -0.004369 0.429143 8 C 0.415087 -0.022694 -0.026390 -0.130332 0.005218 -0.074072 9 H -0.028232 0.000160 -0.001603 0.003919 -0.000179 0.006201 10 C -0.089045 -0.002870 0.004168 -0.070704 0.005765 0.519796 11 H 0.005300 -0.000104 -0.000160 0.005533 -0.000124 -0.038319 12 C -0.004300 -0.000189 -0.002280 -0.026628 -0.002792 0.001706 13 H 0.000126 0.000006 0.000399 0.002580 -0.000146 0.000066 14 H -0.000125 -0.000299 -0.000215 -0.005470 0.001660 0.000465 15 C -0.008788 -0.000767 0.006566 0.004058 -0.000070 0.000245 16 H -0.000036 -0.000003 0.000085 0.000036 -0.000003 0.000008 17 C -0.011601 -0.000174 0.004368 0.000959 -0.000040 0.000982 18 H -0.000024 -0.000013 0.000253 -0.000106 0.000010 -0.000012 19 C -0.035286 0.005799 -0.012667 0.127355 -0.013317 -0.050580 20 H 0.002166 -0.000084 0.000364 -0.019390 -0.000961 -0.008588 21 C -0.020951 0.004710 -0.013158 -0.045996 0.002388 -0.038812 22 H -0.000026 -0.000059 0.000442 0.001411 -0.000097 0.001488 7 8 9 10 11 12 1 C 0.004864 0.415087 -0.028232 -0.089045 0.005300 -0.004300 2 H -0.000143 -0.022694 0.000160 -0.002870 -0.000104 -0.000189 3 H -0.000121 -0.026390 -0.001603 0.004168 -0.000160 -0.002280 4 C -0.034818 -0.130332 0.003919 -0.070704 0.005533 -0.026628 5 H -0.004369 0.005218 -0.000179 0.005765 -0.000124 -0.002792 6 C 0.429143 -0.074072 0.006201 0.519796 -0.038319 0.001706 7 H 0.626709 0.005621 -0.000126 -0.036351 -0.004363 -0.000041 8 C 0.005621 4.984465 0.425087 0.548283 -0.036761 0.002495 9 H -0.000126 0.425087 0.614634 -0.030682 -0.004693 0.000002 10 C -0.036351 0.548283 -0.030682 4.741584 0.429431 0.000401 11 H -0.004363 -0.036761 -0.004693 0.429431 0.629461 0.000011 12 C -0.000041 0.002495 0.000002 0.000401 0.000011 4.572974 13 H 0.000003 -0.000227 0.000002 -0.000042 -0.000001 0.392374 14 H 0.000005 0.000473 0.000001 0.000003 0.000000 0.399333 15 C 0.000003 -0.003309 0.000288 -0.000183 -0.000002 0.400582 16 H 0.000000 -0.000006 0.000000 0.000003 0.000000 -0.030976 17 C 0.000008 -0.013549 0.000634 -0.000012 -0.000063 -0.089037 18 H -0.000001 0.000128 0.000256 0.000077 -0.000001 0.006073 19 C -0.000775 -0.024033 0.000387 -0.019033 -0.000041 0.411032 20 H 0.001084 0.001449 -0.000019 0.000342 -0.000025 -0.027293 21 C -0.000350 0.089851 -0.004878 -0.007728 0.000289 -0.086574 22 H -0.000003 -0.006522 0.000092 -0.004024 0.000529 0.005336 13 14 15 16 17 18 1 C 0.000126 -0.000125 -0.008788 -0.000036 -0.011601 -0.000024 2 H 0.000006 -0.000299 -0.000767 -0.000003 -0.000174 -0.000013 3 H 0.000399 -0.000215 0.006566 0.000085 0.004368 0.000253 4 C 0.002580 -0.005470 0.004058 0.000036 0.000959 -0.000106 5 H -0.000146 0.001660 -0.000070 -0.000003 -0.000040 0.000010 6 C 0.000066 0.000465 0.000245 0.000008 0.000982 -0.000012 7 H 0.000003 0.000005 0.000003 0.000000 0.000008 -0.000001 8 C -0.000227 0.000473 -0.003309 -0.000006 -0.013549 0.000128 9 H 0.000002 0.000001 0.000288 0.000000 0.000634 0.000256 10 C -0.000042 0.000003 -0.000183 0.000003 -0.000012 0.000077 11 H -0.000001 0.000000 -0.000002 0.000000 -0.000063 -0.000001 12 C 0.392374 0.399333 0.400582 -0.030976 -0.089037 0.006073 13 H 0.622204 -0.029943 -0.019710 0.000552 -0.003425 -0.000247 14 H -0.029943 0.645917 -0.028099 -0.001227 0.002894 -0.000153 15 C -0.019710 -0.028099 4.935578 0.423330 0.626644 -0.035037 16 H 0.000552 -0.001227 0.423330 0.613144 -0.026654 -0.004810 17 C -0.003425 0.002894 0.626644 -0.026654 4.725397 0.427559 18 H -0.000247 -0.000153 -0.035037 -0.004810 0.427559 0.625675 19 C -0.020101 -0.027767 -0.101525 0.003738 -0.068281 0.005064 20 H -0.004857 0.001434 0.003427 -0.000127 0.004409 -0.000123 21 C 0.000491 0.003820 -0.078434 0.005000 0.425409 -0.038623 22 H -0.000060 -0.000195 0.004708 -0.000150 -0.034360 -0.003185 19 20 21 22 1 C -0.035286 0.002166 -0.020951 -0.000026 2 H 0.005799 -0.000084 0.004710 -0.000059 3 H -0.012667 0.000364 -0.013158 0.000442 4 C 0.127355 -0.019390 -0.045996 0.001411 5 H -0.013317 -0.000961 0.002388 -0.000097 6 C -0.050580 -0.008588 -0.038812 0.001488 7 H -0.000775 0.001084 -0.000350 -0.000003 8 C -0.024033 0.001449 0.089851 -0.006522 9 H 0.000387 -0.000019 -0.004878 0.000092 10 C -0.019033 0.000342 -0.007728 -0.004024 11 H -0.000041 -0.000025 0.000289 0.000529 12 C 0.411032 -0.027293 -0.086574 0.005336 13 H -0.020101 -0.004857 0.000491 -0.000060 14 H -0.027767 0.001434 0.003820 -0.000195 15 C -0.101525 0.003427 -0.078434 0.004708 16 H 0.003738 -0.000127 0.005000 -0.000150 17 C -0.068281 0.004409 0.425409 -0.034360 18 H 0.005064 -0.000123 -0.038623 -0.003185 19 C 5.018695 0.422445 0.534988 -0.028010 20 H 0.422445 0.617540 -0.021512 -0.004267 21 C 0.534988 -0.021512 4.909702 0.428510 22 H -0.028010 -0.004267 0.428510 0.611535 Mulliken atomic charges: 1 1 C 0.091592 2 H 0.059550 3 H 0.053774 4 C -0.133849 5 H 0.025437 6 C -0.006192 7 H 0.014018 8 C -0.140263 9 H 0.018748 10 C 0.010820 11 H 0.014103 12 C 0.077791 13 H 0.059954 14 H 0.037487 15 C -0.129505 16 H 0.018096 17 C 0.027931 18 H 0.017240 19 C -0.128084 20 H 0.032585 21 C -0.048141 22 H 0.026907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204916 4 C -0.108412 6 C 0.007826 8 C -0.121514 10 C 0.024924 12 C 0.175233 15 C -0.111408 17 C 0.045170 19 C -0.095500 21 C -0.021235 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.072485 2 H 0.013812 3 H 0.040227 4 C 0.099857 5 H -0.002406 6 C -0.125655 7 H 0.051017 8 C 0.012701 9 H 0.023248 10 C -0.059241 11 H 0.045832 12 C 0.004875 13 H -0.007343 14 H 0.008933 15 C -0.097970 16 H 0.042504 17 C 0.017589 18 H 0.034573 19 C 0.029470 20 H -0.016807 21 C -0.055381 22 H 0.012649 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018447 2 H 0.000000 3 H 0.000000 4 C 0.097452 5 H 0.000000 6 C -0.074637 7 H 0.000000 8 C 0.035948 9 H 0.000000 10 C -0.013410 11 H 0.000000 12 C 0.006465 13 H 0.000000 14 H 0.000000 15 C -0.055466 16 H 0.000000 17 C 0.052162 18 H 0.000000 19 C 0.012663 20 H 0.000000 21 C -0.042732 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1276.3841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2664 Y= -0.2511 Z= 0.1073 Tot= 0.3815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3200 YY= -57.2450 ZZ= -60.7620 XY= -1.0479 XZ= 3.5993 YZ= 0.0526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8777 YY= 3.1973 ZZ= -0.3197 XY= -1.0479 XZ= 3.5993 YZ= 0.0526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0296 YYY= 2.5947 ZZZ= 1.3547 XYY= 1.1474 XXY= -0.3036 XXZ= -1.4342 XZZ= -3.1513 YZZ= -1.3577 YYZ= -1.7539 XYZ= 0.4683 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.8636 YYYY= -391.0909 ZZZZ= -284.1959 XXXY= -10.9666 XXXZ= 48.1489 YYYX= 3.3631 YYYZ= 1.2371 ZZZX= 5.6939 ZZZY= -1.0836 XXYY= -243.2305 XXZZ= -225.1542 YYZZ= -112.3621 XXYZ= 4.9128 YYXZ= 3.9512 ZZXY= -2.8558 N-N= 5.123760546737D+02 E-N=-1.922219501008D+03 KE= 3.850556851565D+02 Exact polarizability: 135.470 -1.210 103.572 7.845 -0.543 83.770 Approx polarizability: 135.103 0.055 111.264 4.898 -2.831 88.511 Calling FoFJK, ICntrl= 100127 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 0.001932852 -0.000944513 -0.006605743 2 1 -0.004174929 -0.000758145 0.002498573 3 1 0.006998689 0.000923374 0.000851706 4 6 0.006304175 0.002065980 0.002580170 5 1 0.001385644 -0.006745735 0.001923467 6 6 -0.001314834 -0.004000198 -0.000073724 7 1 -0.002873843 -0.004460159 -0.004118171 8 6 0.008571090 -0.000242099 0.003560925 9 1 0.000224038 0.007472102 0.001246303 10 6 -0.003461238 0.002404835 -0.003455713 11 1 -0.003758387 0.003249402 -0.004013985 12 6 -0.003289587 0.003714457 -0.000253173 13 1 0.002509925 -0.001198853 -0.003653836 14 1 -0.001493387 -0.002562934 0.004550300 15 6 0.002739435 -0.012460046 0.004918858 16 1 0.005109207 0.001332420 0.004239168 17 6 -0.006740585 0.008084952 -0.004719546 18 1 0.001486082 0.006237217 0.000667150 19 6 0.000638976 -0.004238806 0.007132841 20 1 -0.003562293 -0.004461436 -0.005042805 21 6 -0.002763768 0.002968970 0.003786472 22 1 -0.004467261 0.003619214 -0.006019237 ------------------------------------------------------------------- Cartesian Forces: Max 0.012460046 RMS 0.004285130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013473844 RMS 0.002358009 Search for a saddle point. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01312 0.00153 0.00230 0.00366 0.00539 Eigenvalues --- 0.00729 0.00909 0.00938 0.01006 0.01047 Eigenvalues --- 0.01184 0.01215 0.01341 0.01406 0.01593 Eigenvalues --- 0.02066 0.02294 0.02693 0.02768 0.03195 Eigenvalues --- 0.03374 0.03689 0.03766 0.04349 0.04598 Eigenvalues --- 0.05128 0.05569 0.05895 0.06163 0.06565 Eigenvalues --- 0.07285 0.07396 0.09786 0.10385 0.10767 Eigenvalues --- 0.12147 0.15466 0.16941 0.19034 0.22255 Eigenvalues --- 0.22977 0.24987 0.28159 0.29517 0.31416 Eigenvalues --- 0.32988 0.34710 0.34878 0.34917 0.35667 Eigenvalues --- 0.35852 0.37186 0.38797 0.38844 0.39069 Eigenvalues --- 0.39121 0.39199 0.41076 0.46100 0.48104 Eigenvectors required to have negative eigenvalues: R9 R16 R11 R10 R17 1 0.49704 0.37127 0.31586 0.25011 0.20073 D109 D108 D84 D76 D80 1 -0.16181 -0.13531 0.13389 0.12578 0.12465 RFO step: Lambda0=1.139665571D-03 Lambda=-3.79808474D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.02043931 RMS(Int)= 0.00046788 Iteration 2 RMS(Cart)= 0.00038875 RMS(Int)= 0.00027841 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00027841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08578 0.00455 0.00000 0.01302 0.01302 2.09880 R2 2.06579 0.00485 0.00000 0.01328 0.01342 2.07921 R3 2.86675 0.00311 0.00000 -0.00760 -0.00694 2.85981 R4 2.83506 0.00391 0.00000 0.00270 0.00254 2.83760 R5 4.86783 -0.00275 0.00000 -0.13097 -0.13102 4.73682 R6 4.98033 -0.00095 0.00000 -0.07819 -0.07798 4.90235 R7 2.05472 0.00600 0.00000 0.01464 0.01460 2.06931 R8 2.66914 0.00691 0.00000 -0.00286 -0.00266 2.66649 R9 3.89922 -0.00312 0.00000 0.15409 0.15386 4.05308 R10 4.57463 0.00015 0.00000 0.08008 0.08021 4.65484 R11 4.76450 0.00101 0.00000 0.12972 0.12969 4.89419 R12 2.05083 0.00671 0.00000 0.01502 0.01502 2.06586 R13 2.65542 0.00840 0.00000 0.02537 0.02524 2.68066 R14 2.04943 0.00757 0.00000 0.01673 0.01673 2.06617 R15 2.62989 0.00944 0.00000 0.01243 0.01214 2.64204 R16 4.74377 -0.00283 0.00000 -0.01550 -0.01556 4.72821 R17 5.06427 -0.00043 0.00000 -0.01363 -0.01358 5.05069 R18 2.05232 0.00638 0.00000 0.01422 0.01422 2.06654 R19 2.08178 0.00435 0.00000 0.01150 0.01150 2.09328 R20 2.07493 0.00535 0.00000 0.01272 0.01272 2.08765 R21 2.85055 0.00159 0.00000 0.00140 0.00097 2.85152 R22 2.89474 0.00146 0.00000 -0.01200 -0.01191 2.88283 R23 2.05008 0.00675 0.00000 0.01488 0.01488 2.06496 R24 2.55707 0.01347 0.00000 0.02428 0.02405 2.58112 R25 2.05291 0.00643 0.00000 0.01422 0.01422 2.06713 R26 2.74738 0.00375 0.00000 0.01334 0.01331 2.76069 R27 2.04824 0.00658 0.00000 0.01488 0.01493 2.06317 R28 2.67822 0.00936 0.00000 -0.00207 -0.00198 2.67623 R29 2.04264 0.00754 0.00000 0.01745 0.01743 2.06007 A1 1.87518 0.00031 0.00000 0.00640 0.00650 1.88168 A2 1.88919 -0.00090 0.00000 -0.01626 -0.01630 1.87288 A3 1.90602 -0.00063 0.00000 -0.01598 -0.01592 1.89010 A4 2.02304 -0.00059 0.00000 0.00975 0.01002 2.03306 A5 2.01309 -0.00005 0.00000 -0.00152 -0.00209 2.01100 A6 1.75144 0.00179 0.00000 0.01488 0.01489 1.76634 A7 2.26752 0.00062 0.00000 0.02810 0.02810 2.29562 A8 1.94122 -0.00103 0.00000 0.00453 0.00419 1.94541 A9 2.12186 0.00003 0.00000 0.01893 0.01818 2.14003 A10 1.85167 0.00072 0.00000 0.01035 0.00935 1.86102 A11 1.67298 -0.00054 0.00000 -0.04285 -0.04258 1.63040 A12 2.11466 0.00090 0.00000 -0.04488 -0.04499 2.06967 A13 2.14192 -0.00060 0.00000 0.01480 0.01354 2.15546 A14 1.61919 -0.00017 0.00000 -0.01230 -0.01209 1.60710 A15 1.79825 0.00017 0.00000 -0.02148 -0.02128 1.77697 A16 1.52939 -0.00121 0.00000 -0.01461 -0.01451 1.51488 A17 2.18689 0.00017 0.00000 0.00074 0.00057 2.18747 A18 1.89347 -0.00065 0.00000 0.00061 0.00088 1.89436 A19 2.18757 0.00054 0.00000 -0.00023 -0.00038 2.18719 A20 2.16196 0.00088 0.00000 0.00500 0.00511 2.16707 A21 1.87920 -0.00020 0.00000 0.00001 -0.00017 1.87903 A22 1.46135 -0.00034 0.00000 0.00402 0.00406 1.46541 A23 1.85816 0.00111 0.00000 0.00698 0.00694 1.86509 A24 2.19071 -0.00063 0.00000 -0.00137 -0.00139 2.18932 A25 1.85754 0.00020 0.00000 -0.01213 -0.01218 1.84536 A26 1.71870 -0.00033 0.00000 -0.00990 -0.00983 1.70888 A27 1.65234 0.00002 0.00000 -0.00029 -0.00021 1.65213 A28 1.42006 -0.00119 0.00000 -0.00769 -0.00767 1.41240 A29 1.90932 -0.00137 0.00000 -0.00217 -0.00232 1.90699 A30 2.18366 0.00089 0.00000 0.00171 0.00178 2.18544 A31 2.18631 0.00051 0.00000 0.00052 0.00061 2.18692 A32 1.85043 0.00110 0.00000 0.00931 0.00937 1.85980 A33 1.92808 -0.00099 0.00000 -0.00483 -0.00483 1.92325 A34 1.89758 -0.00097 0.00000 -0.00676 -0.00681 1.89077 A35 1.97698 -0.00072 0.00000 -0.00315 -0.00335 1.97363 A36 2.00344 -0.00111 0.00000 0.00078 0.00066 2.00410 A37 1.80736 0.00255 0.00000 0.00367 0.00400 1.81136 A38 1.37868 -0.00045 0.00000 0.00392 0.00379 1.38247 A39 1.92463 0.00071 0.00000 -0.01422 -0.01398 1.91064 A40 2.16257 0.00144 0.00000 0.00701 0.00705 2.16962 A41 1.91099 -0.00103 0.00000 -0.00280 -0.00290 1.90809 A42 2.20957 -0.00041 0.00000 -0.00420 -0.00414 2.20543 A43 2.00873 0.00109 0.00000 0.00140 0.00141 2.01014 A44 1.35803 0.00008 0.00000 0.01851 0.01816 1.37620 A45 2.19207 0.00039 0.00000 -0.00190 -0.00192 2.19015 A46 1.92920 -0.00126 0.00000 -0.00656 -0.00652 1.92268 A47 2.16136 0.00087 0.00000 0.00828 0.00825 2.16961 A48 1.86847 0.00004 0.00000 -0.02664 -0.02665 1.84182 A49 1.84606 -0.00039 0.00000 -0.01550 -0.01565 1.83042 A50 1.57517 -0.00097 0.00000 -0.01420 -0.01431 1.56086 A51 1.52789 -0.00042 0.00000 -0.03507 -0.03446 1.49343 A52 2.25947 0.00075 0.00000 -0.02156 -0.02155 2.23792 A53 2.06149 0.00025 0.00000 0.03097 0.02952 2.09101 A54 1.86486 0.00039 0.00000 0.00973 0.00929 1.87416 A55 2.11639 -0.00018 0.00000 0.01695 0.01530 2.13168 A56 1.81140 -0.00010 0.00000 -0.03572 -0.03557 1.77583 A57 1.68359 0.00047 0.00000 0.01831 0.01809 1.70169 A58 1.90034 -0.00056 0.00000 -0.00245 -0.00232 1.89802 A59 2.15739 0.00016 0.00000 0.00899 0.00872 2.16611 A60 2.18023 0.00039 0.00000 -0.00018 -0.00024 2.17999 D1 2.93749 -0.00140 0.00000 0.04366 0.04412 2.98162 D2 -2.86256 0.00159 0.00000 0.05138 0.05155 -2.81101 D3 0.82287 -0.00008 0.00000 0.05339 0.05366 0.87653 D4 1.30600 0.00291 0.00000 0.06111 0.06108 1.36708 D5 -1.21592 -0.00201 0.00000 0.02684 0.02708 -1.18884 D6 -0.73278 0.00098 0.00000 0.03456 0.03450 -0.69828 D7 -1.04767 -0.00027 0.00000 -0.05077 -0.05087 -1.09854 D8 1.51614 -0.00022 0.00000 0.02114 0.02143 1.53758 D9 -2.92751 -0.00009 0.00000 -0.01368 -0.01331 -2.94082 D10 -3.07181 -0.00091 0.00000 -0.00652 -0.00655 -3.07836 D11 1.05943 -0.00094 0.00000 -0.04827 -0.04821 1.01122 D12 -2.65994 -0.00090 0.00000 0.02364 0.02410 -2.63584 D13 -0.82041 -0.00076 0.00000 -0.01118 -0.01065 -0.83106 D14 -0.96471 -0.00159 0.00000 -0.00402 -0.00389 -0.96860 D15 -3.04346 -0.00005 0.00000 -0.03398 -0.03402 -3.07748 D16 -0.47965 -0.00001 0.00000 0.03793 0.03829 -0.44136 D17 1.35988 0.00013 0.00000 0.00312 0.00355 1.36342 D18 1.21558 -0.00069 0.00000 0.01028 0.01031 1.22589 D19 1.27808 0.00015 0.00000 -0.00667 -0.00662 1.27147 D20 -1.54021 0.00016 0.00000 -0.01731 -0.01717 -1.55739 D21 3.12116 0.00023 0.00000 -0.01826 -0.01824 3.10291 D22 -3.04077 0.00117 0.00000 -0.01106 -0.01087 -3.05164 D23 -0.83505 0.00025 0.00000 -0.00178 -0.00163 -0.83668 D24 2.62983 0.00027 0.00000 -0.01242 -0.01218 2.61765 D25 1.00802 0.00034 0.00000 -0.01337 -0.01325 0.99477 D26 1.12928 0.00127 0.00000 -0.00617 -0.00588 1.12340 D27 -3.02213 -0.00025 0.00000 -0.02358 -0.02367 -3.04580 D28 0.44276 -0.00024 0.00000 -0.03422 -0.03422 0.40853 D29 -1.17906 -0.00017 0.00000 -0.03517 -0.03529 -1.21435 D30 -1.05780 0.00077 0.00000 -0.02797 -0.02792 -1.08571 D31 -0.92972 0.00214 0.00000 -0.01764 -0.01770 -0.94741 D32 -3.06380 0.00075 0.00000 -0.02630 -0.02632 -3.09012 D33 1.80742 0.00031 0.00000 -0.02496 -0.02495 1.78247 D34 -0.31948 -0.00072 0.00000 -0.04187 -0.04186 -0.36134 D35 -2.96170 -0.00012 0.00000 -0.02710 -0.02725 -2.98896 D36 0.35895 -0.00047 0.00000 -0.03355 -0.03361 0.32534 D37 -0.40618 0.00019 0.00000 0.04753 0.04775 -0.35843 D38 2.91447 -0.00015 0.00000 0.04108 0.04140 2.95587 D39 1.57402 0.00020 0.00000 0.02337 0.02310 1.59712 D40 -1.38851 -0.00015 0.00000 0.01692 0.01674 -1.37177 D41 1.19555 -0.00078 0.00000 0.02321 0.02337 1.21892 D42 -1.76698 -0.00113 0.00000 0.01677 0.01701 -1.74997 D43 1.29820 0.00039 0.00000 -0.01426 -0.01416 1.28405 D44 -0.68596 0.00010 0.00000 -0.00641 -0.00643 -0.69238 D45 -3.09926 0.00102 0.00000 -0.01927 -0.01877 -3.11803 D46 1.19977 0.00074 0.00000 -0.01141 -0.01104 1.18873 D47 -0.07080 0.00014 0.00000 0.01147 0.01132 -0.05948 D48 2.98004 0.00045 0.00000 0.01218 0.01207 2.99211 D49 -3.03324 -0.00016 0.00000 0.00490 0.00485 -3.02840 D50 0.01760 0.00015 0.00000 0.00561 0.00559 0.02319 D51 -0.25254 0.00053 0.00000 0.01785 0.01782 -0.23472 D52 2.97998 0.00020 0.00000 0.01706 0.01700 2.99697 D53 -3.06409 0.00019 0.00000 0.00549 0.00556 -3.05853 D54 0.16842 -0.00014 0.00000 0.00470 0.00474 0.17316 D55 1.22916 0.00017 0.00000 0.02199 0.02201 1.25117 D56 -1.82152 -0.00016 0.00000 0.02120 0.02119 -1.80033 D57 1.57350 0.00138 0.00000 0.02297 0.02292 1.59643 D58 -1.47717 0.00104 0.00000 0.02219 0.02210 -1.45507 D59 -1.27134 -0.00100 0.00000 -0.00888 -0.00887 -1.28021 D60 0.67109 -0.00146 0.00000 -0.01359 -0.01384 0.65725 D61 0.88440 -0.00016 0.00000 -0.00330 -0.00319 0.88121 D62 2.82683 -0.00063 0.00000 -0.00801 -0.00816 2.81867 D63 3.13908 -0.00077 0.00000 -0.00913 -0.00893 3.13016 D64 -1.20167 -0.00124 0.00000 -0.01383 -0.01390 -1.21557 D65 -3.12407 -0.00088 0.00000 0.01359 0.01345 -3.11062 D66 -1.25426 -0.00031 0.00000 -0.00100 -0.00096 -1.25522 D67 1.89784 0.00017 0.00000 -0.00165 -0.00147 1.89637 D68 -1.05118 -0.00064 0.00000 0.02000 0.01981 -1.03137 D69 0.81862 -0.00007 0.00000 0.00541 0.00540 0.82403 D70 -2.31246 0.00042 0.00000 0.00476 0.00489 -2.30757 D71 1.12999 -0.00068 0.00000 0.02164 0.02140 1.15139 D72 2.99980 -0.00011 0.00000 0.00705 0.00699 3.00679 D73 -0.13129 0.00038 0.00000 0.00640 0.00648 -0.12481 D74 2.40397 0.00016 0.00000 0.02258 0.02254 2.42651 D75 2.07661 -0.00061 0.00000 0.02357 0.02343 2.10003 D76 0.55212 0.00039 0.00000 0.07156 0.07202 0.62415 D77 -1.90782 -0.00008 0.00000 -0.00286 -0.00317 -1.91099 D78 0.33533 0.00015 0.00000 0.01503 0.01504 0.35037 D79 0.00797 -0.00062 0.00000 0.01602 0.01593 0.02389 D80 -1.51652 0.00038 0.00000 0.06401 0.06453 -1.45199 D81 2.30672 -0.00009 0.00000 -0.01041 -0.01067 2.29605 D82 -1.82866 -0.00011 0.00000 0.01587 0.01598 -1.81269 D83 -2.15602 -0.00088 0.00000 0.01686 0.01686 -2.13917 D84 2.60268 0.00012 0.00000 0.06485 0.06546 2.66814 D85 0.14273 -0.00035 0.00000 -0.00956 -0.00974 0.13299 D86 -3.10508 -0.00058 0.00000 -0.00564 -0.00571 -3.11080 D87 0.07141 -0.00030 0.00000 -0.00020 -0.00026 0.07115 D88 0.04737 -0.00009 0.00000 -0.00640 -0.00632 0.04105 D89 -3.05932 0.00019 0.00000 -0.00096 -0.00086 -3.06019 D90 0.65429 0.00177 0.00000 0.01702 0.01721 0.67149 D91 -1.12441 0.00147 0.00000 0.01191 0.01214 -1.11227 D92 2.32266 0.00142 0.00000 -0.00854 -0.00852 2.31415 D93 1.80383 0.00009 0.00000 -0.00233 -0.00234 1.80150 D94 0.02514 -0.00021 0.00000 -0.00744 -0.00741 0.01773 D95 -2.81097 -0.00026 0.00000 -0.02789 -0.02806 -2.83903 D96 -1.30360 0.00036 0.00000 0.00323 0.00328 -1.30032 D97 -3.08229 0.00007 0.00000 -0.00188 -0.00179 -3.08408 D98 0.36478 0.00002 0.00000 -0.02233 -0.02244 0.34234 D99 0.01162 0.00059 0.00000 0.00960 0.00947 0.02109 D100 1.87893 0.00055 0.00000 -0.02235 -0.02242 1.85651 D101 -1.57309 0.00054 0.00000 0.00042 0.00037 -1.57272 D102 -0.14620 -0.00004 0.00000 0.02035 0.02007 -0.12613 D103 1.72112 -0.00009 0.00000 -0.01160 -0.01182 1.70929 D104 -1.73091 -0.00009 0.00000 0.01116 0.01097 -1.71993 D105 -1.97504 0.00055 0.00000 0.04259 0.04267 -1.93237 D106 -0.10773 0.00050 0.00000 0.01064 0.01077 -0.09695 D107 2.72344 0.00050 0.00000 0.03340 0.03356 2.75700 D108 1.87428 -0.00016 0.00000 -0.04124 -0.04136 1.83292 D109 -2.54159 -0.00020 0.00000 -0.07319 -0.07326 -2.61485 D110 0.28957 -0.00021 0.00000 -0.05042 -0.05047 0.23911 Item Value Threshold Converged? Maximum Force 0.013474 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.081314 0.001800 NO RMS Displacement 0.020464 0.001200 NO Predicted change in Energy=-1.467969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788270 0.095269 1.312094 2 1 0 -1.440882 0.016509 2.207312 3 1 0 0.244040 0.248537 1.660572 4 6 0 -1.038742 -1.132090 0.462932 5 1 0 -0.819636 -2.146421 0.812539 6 6 0 -2.117101 -0.818772 -0.391479 7 1 0 -2.638463 -1.529446 -1.038177 8 6 0 -1.332090 1.178894 0.426207 9 1 0 -1.259984 2.247123 0.647884 10 6 0 -2.256296 0.591973 -0.443314 11 1 0 -2.917849 1.135823 -1.123358 12 6 0 1.875669 -1.105267 0.033034 13 1 0 2.599221 -1.639860 -0.613279 14 1 0 1.675373 -1.766317 0.895204 15 6 0 2.430491 0.239240 0.434820 16 1 0 3.247613 0.380672 1.146415 17 6 0 1.744763 1.224328 -0.217088 18 1 0 1.947538 2.296526 -0.140649 19 6 0 0.649711 -0.756753 -0.805300 20 1 0 0.305446 -1.448253 -1.576854 21 6 0 0.654370 0.646167 -0.998742 22 1 0 0.138083 1.166298 -1.805790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110639 0.000000 3 H 1.100269 1.786539 0.000000 4 C 1.513349 2.126937 2.232936 0.000000 5 H 2.296892 2.647566 2.754340 1.095034 0.000000 6 C 2.345937 2.812238 3.305306 1.411043 2.212628 7 H 3.403923 3.789113 4.330507 2.229423 2.667197 8 C 1.501593 2.129627 2.207580 2.329818 3.386677 9 H 2.300905 2.727669 2.698513 3.391495 4.418625 10 C 2.341639 2.832292 3.285722 2.296979 3.337658 11 H 3.398424 3.811517 4.305239 3.345263 4.350094 12 C 3.189648 4.121332 2.672803 2.946069 2.992708 13 H 4.265305 5.198242 3.779327 3.827641 3.738735 14 H 3.115901 3.822452 2.587303 2.820554 2.525150 15 C 3.339275 4.263668 2.506615 3.730538 4.049367 16 H 4.049353 4.820799 3.050126 4.596568 4.800019 17 C 3.166928 4.181492 2.594214 3.709857 4.358695 18 H 3.800085 4.710923 3.215675 4.586676 5.320301 19 C 2.697608 3.747579 2.693641 2.144799 2.589896 20 H 3.453215 4.417590 3.655652 2.463235 2.731748 21 C 2.779328 3.881409 2.720006 2.857502 3.640327 22 H 3.424388 4.463197 3.587363 3.437238 4.329778 6 7 8 9 10 6 C 0.000000 7 H 1.093204 0.000000 8 C 2.296850 3.344568 0.000000 9 H 3.348826 4.359527 1.093368 0.000000 10 C 1.418542 2.236142 1.398106 2.218755 0.000000 11 H 2.235461 2.681225 2.217575 2.668483 1.093565 12 C 4.025482 4.658842 3.957486 4.631293 4.492290 13 H 4.792397 5.256050 4.947839 5.620732 5.346588 14 H 4.115368 4.733207 4.235453 4.978473 4.776105 15 C 4.741597 5.567070 3.878149 4.206732 4.781371 16 H 5.708234 6.562536 4.704205 4.904142 5.732792 17 C 4.372489 5.241196 3.143712 3.289802 4.057034 18 H 5.127308 6.039456 3.510896 3.303396 4.546354 19 C 2.798274 3.385760 3.031646 3.844730 3.224123 20 H 2.769493 2.993888 3.687232 4.588663 3.465538 21 C 3.193097 3.946847 2.502060 2.989848 2.963683 22 H 3.320637 3.945310 2.672710 3.023787 2.814114 11 12 13 14 15 11 H 0.000000 12 C 5.416414 0.000000 13 H 6.196988 1.107717 0.000000 14 H 5.796093 1.104737 1.773416 0.000000 15 C 5.642386 1.508959 2.158239 2.191897 0.000000 16 H 6.613247 2.308649 2.756716 2.672940 1.092730 17 C 4.750696 2.346638 3.015069 3.191546 1.365872 18 H 5.097543 3.406982 4.017861 4.201638 2.190168 19 C 4.050986 1.525529 2.148800 2.227760 2.387693 20 H 4.156048 2.274858 2.495314 2.844105 3.377910 21 C 3.607775 2.371424 3.026045 3.232577 2.318468 22 H 3.131351 3.400071 3.918393 4.273039 3.336900 16 17 18 19 20 16 H 0.000000 17 C 2.197601 0.000000 18 H 2.649005 1.093878 0.000000 19 C 3.442677 2.338764 3.383583 0.000000 20 H 4.406529 3.326152 4.333880 1.091780 0.000000 21 C 3.375958 1.460893 2.265456 1.416202 2.200581 22 H 4.359116 2.260257 2.706333 2.227301 2.629886 21 22 21 C 0.000000 22 H 1.090145 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785790 0.089726 1.314845 2 1 0 -1.437581 0.007431 2.210342 3 1 0 0.248108 0.232517 1.663066 4 6 0 -1.046234 -1.128051 0.454953 5 1 0 -0.833783 -2.147045 0.794974 6 6 0 -2.123645 -0.799355 -0.394863 7 1 0 -2.651007 -1.500411 -1.047171 8 6 0 -1.323271 1.185187 0.439711 9 1 0 -1.243268 2.250817 0.670979 10 6 0 -2.252929 0.612751 -0.433647 11 1 0 -2.911648 1.167430 -1.107668 12 6 0 1.867637 -1.117905 0.020701 13 1 0 2.586403 -1.651690 -0.631591 14 1 0 1.663977 -1.785346 0.877140 15 6 0 2.432573 0.218934 0.433819 16 1 0 3.251756 0.348105 1.145374 17 6 0 1.752846 1.214738 -0.208017 18 1 0 1.963322 2.284736 -0.122153 19 6 0 0.642904 -0.753120 -0.812486 20 1 0 0.292581 -1.435116 -1.589749 21 6 0 0.657201 0.651436 -0.993168 22 1 0 0.143383 1.182528 -1.794634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6680386 1.1689233 1.0560121 Standard basis: CC-pVDZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 414 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.8068308756 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=250283270. SCF Done: E(RHF) = -385.543735872 A.U. after 14 cycles Convg = 0.6658D-08 -V/T = 2.0019 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 10 NFV= 0 NROrb= 190 NOA= 26 NOB= 26 NVA= 164 NVB= 164 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7345865027D-01 E2= -0.1813938180D+00 alpha-beta T2 = 0.3915766083D+00 E2= -0.1028486195D+01 beta-beta T2 = 0.7345865027D-01 E2= -0.1813938180D+00 ANorm= 0.1240360395D+01 E2 = -0.1391273831D+01 EUMP2 = -0.38693500970323D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=246254937. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-03 Max=4.89D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.28D-04 Max=1.14D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.24D-04 Max=9.39D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=3.58D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.16D-05 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-05 Max=4.56D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.79D-06 Max=1.93D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.34D-06 Max=3.41D-05 LinEq1: Iter= 8 NonCon= 1 RMS=7.07D-07 Max=2.50D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.95D-07 Max=7.19D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-07 Max=3.38D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.11D-08 Max=1.71D-06 LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-08 Max=3.49D-07 LinEq1: Iter= 13 NonCon= 1 RMS=5.37D-09 Max=1.17D-07 LinEq1: Iter= 14 NonCon= 1 RMS=1.91D-09 Max=3.38D-08 LinEq1: Iter= 15 NonCon= 1 RMS=6.18D-10 Max=1.10D-08 LinEq1: Iter= 16 NonCon= 1 RMS=2.07D-10 Max=4.35D-09 LinEq1: Iter= 17 NonCon= 0 RMS=6.61D-11 Max=7.59D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000537414 0.000051092 -0.001030076 2 1 -0.000675266 0.000158495 0.000290398 3 1 0.001690230 -0.000332356 -0.000222597 4 6 0.000580068 0.000059037 0.000811425 5 1 0.000207807 -0.000917040 0.000296974 6 6 -0.000152730 -0.000729807 -0.000183525 7 1 -0.000437753 -0.000605721 -0.000480379 8 6 0.001787806 -0.000307046 -0.000051751 9 1 0.000052929 0.000990055 0.000182828 10 6 -0.000603080 0.000627117 -0.000449614 11 1 -0.000424472 0.000414184 -0.000590807 12 6 -0.000489702 0.000222813 0.000301875 13 1 0.000420495 -0.000015289 -0.000494122 14 1 -0.000216091 -0.000429379 0.000510762 15 6 -0.000075456 -0.001788192 0.001140957 16 1 0.000670195 0.000245931 0.000535028 17 6 -0.001277658 0.001388592 -0.000514211 18 1 0.000163334 0.000823962 0.000062613 19 6 0.000518116 -0.000379048 0.000284194 20 1 -0.000749163 -0.000623874 -0.000463578 21 6 -0.000910056 0.000627264 0.000798496 22 1 -0.000616967 0.000519209 -0.000734888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788192 RMS 0.000675222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002086649 RMS 0.000349171 Search for a saddle point. Step number 2 out of a maximum of 132 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 --- -0.01308 0.00180 0.00234 0.00388 0.00539 Eigenvalues --- 0.00729 0.00907 0.00938 0.01007 0.01047 Eigenvalues --- 0.01185 0.01216 0.01339 0.01405 0.01593 Eigenvalues --- 0.02063 0.02293 0.02694 0.02767 0.03195 Eigenvalues --- 0.03374 0.03688 0.03765 0.04341 0.04597 Eigenvalues --- 0.05127 0.05561 0.05882 0.06160 0.06563 Eigenvalues --- 0.07280 0.07392 0.09784 0.10380 0.10765 Eigenvalues --- 0.12141 0.15458 0.16936 0.19024 0.22249 Eigenvalues --- 0.22976 0.24979 0.28153 0.29510 0.31399 Eigenvalues --- 0.32981 0.34709 0.34872 0.34912 0.35660 Eigenvalues --- 0.35850 0.37178 0.38794 0.38841 0.39069 Eigenvalues --- 0.39120 0.39193 0.41068 0.46064 0.48055 Eigenvectors required to have negative eigenvalues: R9 R16 R11 R10 R17 1 0.49241 0.37732 0.31445 0.24722 0.20358 D109 D108 D84 D76 D92 1 -0.16141 -0.13617 0.13557 0.12740 -0.12666 RFO step: Lambda0=3.587219066D-05 Lambda=-4.70955112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01990232 RMS(Int)= 0.00039324 Iteration 2 RMS(Cart)= 0.00035370 RMS(Int)= 0.00018314 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09880 0.00062 0.00000 0.00204 0.00204 2.10085 R2 2.07921 0.00066 0.00000 0.00268 0.00270 2.08191 R3 2.85981 0.00044 0.00000 -0.00319 -0.00281 2.85701 R4 2.83760 0.00056 0.00000 0.00116 0.00104 2.83863 R5 4.73682 -0.00092 0.00000 -0.11583 -0.11575 4.62107 R6 4.90235 -0.00040 0.00000 -0.06719 -0.06716 4.83519 R7 2.06931 0.00078 0.00000 0.00201 0.00205 2.07136 R8 2.66649 0.00100 0.00000 -0.00337 -0.00331 2.66317 R9 4.05308 -0.00039 0.00000 0.07846 0.07826 4.13134 R10 4.65484 -0.00001 0.00000 0.04834 0.04853 4.70337 R11 4.89419 0.00024 0.00000 0.07857 0.07840 4.97259 R12 2.06586 0.00089 0.00000 0.00237 0.00237 2.06822 R13 2.68066 0.00132 0.00000 0.00459 0.00464 2.68530 R14 2.06617 0.00101 0.00000 0.00315 0.00315 2.06931 R15 2.64204 0.00130 0.00000 0.00407 0.00403 2.64607 R16 4.72821 -0.00080 0.00000 -0.10858 -0.10866 4.61955 R17 5.05069 -0.00030 0.00000 -0.06654 -0.06653 4.98416 R18 2.06654 0.00083 0.00000 0.00223 0.00223 2.06877 R19 2.09328 0.00057 0.00000 0.00206 0.00206 2.09534 R20 2.08765 0.00069 0.00000 0.00199 0.00199 2.08964 R21 2.85152 0.00028 0.00000 0.00077 0.00050 2.85202 R22 2.88283 0.00036 0.00000 -0.00356 -0.00366 2.87917 R23 2.06496 0.00088 0.00000 0.00239 0.00239 2.06735 R24 2.58112 0.00209 0.00000 0.00363 0.00393 2.58506 R25 2.06713 0.00084 0.00000 0.00224 0.00224 2.06937 R26 2.76069 0.00046 0.00000 0.00587 0.00603 2.76672 R27 2.06317 0.00088 0.00000 0.00173 0.00169 2.06486 R28 2.67623 0.00136 0.00000 -0.00286 -0.00310 2.67313 R29 2.06007 0.00103 0.00000 0.00270 0.00273 2.06280 A1 1.88168 0.00004 0.00000 0.00375 0.00403 1.88570 A2 1.87288 -0.00012 0.00000 0.00192 0.00173 1.87462 A3 1.89010 -0.00013 0.00000 -0.00612 -0.00612 1.88397 A4 2.03306 -0.00003 0.00000 -0.00354 -0.00334 2.02972 A5 2.01100 -0.00001 0.00000 0.00232 0.00172 2.01272 A6 1.76634 0.00023 0.00000 0.00108 0.00139 1.76773 A7 2.29562 0.00012 0.00000 0.02052 0.02003 2.31564 A8 1.94541 -0.00022 0.00000 -0.00645 -0.00695 1.93847 A9 2.14003 0.00001 0.00000 0.00710 0.00710 2.14713 A10 1.86102 0.00014 0.00000 0.00411 0.00366 1.86468 A11 1.63040 -0.00016 0.00000 -0.03154 -0.03154 1.59886 A12 2.06967 0.00004 0.00000 -0.03451 -0.03459 2.03507 A13 2.15546 -0.00010 0.00000 0.00792 0.00763 2.16309 A14 1.60710 0.00002 0.00000 0.00252 0.00246 1.60956 A15 1.77697 -0.00002 0.00000 -0.01151 -0.01134 1.76564 A16 1.51488 -0.00020 0.00000 -0.00420 -0.00413 1.51075 A17 2.18747 0.00004 0.00000 0.00101 0.00090 2.18837 A18 1.89436 -0.00013 0.00000 0.00025 0.00041 1.89476 A19 2.18719 0.00010 0.00000 0.00010 0.00000 2.18720 A20 2.16707 0.00009 0.00000 -0.00166 -0.00166 2.16541 A21 1.87903 0.00002 0.00000 -0.00154 -0.00174 1.87729 A22 1.46541 0.00001 0.00000 0.01992 0.01978 1.48519 A23 1.86509 0.00023 0.00000 0.02544 0.02538 1.89047 A24 2.18932 -0.00011 0.00000 -0.00285 -0.00286 2.18646 A25 1.84536 -0.00002 0.00000 -0.01373 -0.01371 1.83165 A26 1.70888 -0.00009 0.00000 -0.01366 -0.01372 1.69516 A27 1.65213 0.00003 0.00000 0.01579 0.01596 1.66809 A28 1.41240 -0.00017 0.00000 0.00944 0.00960 1.42200 A29 1.90699 -0.00021 0.00000 -0.00151 -0.00145 1.90554 A30 2.18544 0.00012 0.00000 0.00027 0.00021 2.18566 A31 2.18692 0.00009 0.00000 0.00031 0.00025 2.18717 A32 1.85980 0.00014 0.00000 0.00156 0.00158 1.86138 A33 1.92325 -0.00015 0.00000 -0.00442 -0.00440 1.91885 A34 1.89077 -0.00010 0.00000 0.00049 0.00051 1.89128 A35 1.97363 -0.00005 0.00000 0.00224 0.00214 1.97577 A36 2.00410 -0.00013 0.00000 0.00060 0.00049 2.00459 A37 1.81136 0.00027 0.00000 -0.00085 -0.00072 1.81064 A38 1.38247 -0.00003 0.00000 -0.00021 -0.00035 1.38212 A39 1.91064 0.00007 0.00000 -0.00355 -0.00334 1.90731 A40 2.16962 0.00021 0.00000 0.00125 0.00117 2.17079 A41 1.90809 -0.00012 0.00000 0.00030 0.00025 1.90834 A42 2.20543 -0.00009 0.00000 -0.00146 -0.00137 2.20406 A43 2.01014 0.00018 0.00000 0.00958 0.00968 2.01982 A44 1.37620 0.00008 0.00000 0.00802 0.00777 1.38396 A45 2.19015 0.00007 0.00000 0.00073 0.00101 2.19115 A46 1.92268 -0.00018 0.00000 -0.00171 -0.00189 1.92079 A47 2.16961 0.00011 0.00000 0.00079 0.00068 2.17029 A48 1.84182 -0.00010 0.00000 -0.01226 -0.01239 1.82943 A49 1.83042 -0.00006 0.00000 -0.01440 -0.01451 1.81591 A50 1.56086 -0.00021 0.00000 -0.00354 -0.00381 1.55705 A51 1.49343 -0.00007 0.00000 -0.01168 -0.01152 1.48191 A52 2.23792 0.00007 0.00000 -0.02029 -0.02026 2.21766 A53 2.09101 0.00004 0.00000 0.01185 0.01153 2.10254 A54 1.87416 0.00011 0.00000 0.00493 0.00491 1.87907 A55 2.13168 -0.00002 0.00000 0.00828 0.00781 2.13949 A56 1.77583 -0.00010 0.00000 -0.02007 -0.02011 1.75572 A57 1.70169 0.00008 0.00000 0.01931 0.01924 1.72093 A58 1.89802 -0.00007 0.00000 -0.00213 -0.00207 1.89596 A59 2.16611 0.00001 0.00000 -0.00212 -0.00211 2.16400 A60 2.17999 0.00005 0.00000 -0.00092 -0.00114 2.17886 D1 2.98162 -0.00007 0.00000 0.07085 0.07150 3.05311 D2 -2.81101 0.00040 0.00000 0.06335 0.06312 -2.74789 D3 0.87653 0.00008 0.00000 0.06783 0.06839 0.94491 D4 1.36708 0.00054 0.00000 0.06033 0.06001 1.42710 D5 -1.18884 -0.00021 0.00000 0.06729 0.06775 -1.12110 D6 -0.69828 0.00026 0.00000 0.05979 0.05937 -0.63891 D7 -1.09854 -0.00011 0.00000 -0.03640 -0.03634 -1.13488 D8 1.53758 -0.00005 0.00000 0.00074 0.00085 1.53843 D9 -2.94082 -0.00010 0.00000 -0.02096 -0.02068 -2.96150 D10 -3.07836 -0.00019 0.00000 -0.01407 -0.01406 -3.09242 D11 1.01122 -0.00017 0.00000 -0.03240 -0.03200 0.97922 D12 -2.63584 -0.00011 0.00000 0.00473 0.00520 -2.63065 D13 -0.83106 -0.00016 0.00000 -0.01697 -0.01634 -0.84740 D14 -0.96860 -0.00025 0.00000 -0.01008 -0.00972 -0.97832 D15 -3.07748 -0.00002 0.00000 -0.03077 -0.03077 -3.10825 D16 -0.44136 0.00004 0.00000 0.00637 0.00642 -0.43494 D17 1.36342 -0.00001 0.00000 -0.01534 -0.01511 1.34831 D18 1.22589 -0.00010 0.00000 -0.00844 -0.00850 1.21739 D19 1.27147 0.00001 0.00000 -0.01860 -0.01856 1.25291 D20 -1.55739 0.00004 0.00000 0.00110 0.00116 -1.55623 D21 3.10291 0.00000 0.00000 -0.02191 -0.02193 3.08099 D22 -3.05164 0.00014 0.00000 -0.01625 -0.01632 -3.06796 D23 -0.83668 0.00005 0.00000 -0.02042 -0.02033 -0.85701 D24 2.61765 0.00008 0.00000 -0.00071 -0.00061 2.61704 D25 0.99477 0.00005 0.00000 -0.02373 -0.02370 0.97107 D26 1.12340 0.00019 0.00000 -0.01807 -0.01809 1.10531 D27 -3.04580 -0.00007 0.00000 -0.01815 -0.01818 -3.06398 D28 0.40853 -0.00005 0.00000 0.00156 0.00154 0.41007 D29 -1.21435 -0.00008 0.00000 -0.02146 -0.02155 -1.23590 D30 -1.08571 0.00006 0.00000 -0.01580 -0.01595 -1.10166 D31 -0.94741 0.00024 0.00000 -0.04416 -0.04444 -0.99185 D32 -3.09012 0.00002 0.00000 -0.04542 -0.04558 -3.13570 D33 1.78247 -0.00001 0.00000 -0.03868 -0.03833 1.74414 D34 -0.36134 -0.00018 0.00000 -0.04368 -0.04328 -0.40462 D35 -2.98896 -0.00004 0.00000 -0.00510 -0.00518 -2.99414 D36 0.32534 -0.00011 0.00000 -0.01325 -0.01331 0.31203 D37 -0.35843 0.00006 0.00000 0.03214 0.03223 -0.32620 D38 2.95587 -0.00001 0.00000 0.02398 0.02410 2.97997 D39 1.59712 0.00010 0.00000 0.03149 0.03140 1.62852 D40 -1.37177 0.00003 0.00000 0.02334 0.02327 -1.34850 D41 1.21892 -0.00004 0.00000 0.03197 0.03202 1.25094 D42 -1.74997 -0.00011 0.00000 0.02382 0.02389 -1.72608 D43 1.28405 0.00005 0.00000 -0.01125 -0.01107 1.27297 D44 -0.69238 -0.00001 0.00000 -0.00575 -0.00575 -0.69813 D45 -3.11803 0.00016 0.00000 -0.01605 -0.01574 -3.13376 D46 1.18873 0.00010 0.00000 -0.01054 -0.01041 1.17832 D47 -0.05948 0.00006 0.00000 0.01520 0.01511 -0.04437 D48 2.99211 0.00009 0.00000 0.00431 0.00428 2.99639 D49 -3.02840 0.00000 0.00000 0.00693 0.00688 -3.02152 D50 0.02319 0.00002 0.00000 -0.00396 -0.00396 0.01923 D51 -0.23472 0.00005 0.00000 -0.00987 -0.00978 -0.24450 D52 2.99697 0.00003 0.00000 0.00103 0.00107 2.99804 D53 -3.05853 0.00004 0.00000 0.00987 0.00996 -3.04856 D54 0.17316 0.00001 0.00000 0.02078 0.02081 0.19397 D55 1.25117 0.00008 0.00000 0.01591 0.01588 1.26705 D56 -1.80033 0.00005 0.00000 0.02681 0.02673 -1.77360 D57 1.59643 0.00025 0.00000 0.01974 0.01978 1.61621 D58 -1.45507 0.00022 0.00000 0.03064 0.03063 -1.42444 D59 -1.28021 -0.00014 0.00000 -0.00666 -0.00637 -1.28657 D60 0.65725 -0.00021 0.00000 -0.00804 -0.00798 0.64927 D61 0.88121 -0.00004 0.00000 -0.00390 -0.00377 0.87743 D62 2.81867 -0.00012 0.00000 -0.00527 -0.00539 2.81328 D63 3.13016 -0.00016 0.00000 -0.00480 -0.00472 3.12543 D64 -1.21557 -0.00023 0.00000 -0.00618 -0.00634 -1.22191 D65 -3.11062 -0.00010 0.00000 0.01107 0.01094 -3.09968 D66 -1.25522 -0.00003 0.00000 0.00664 0.00667 -1.24855 D67 1.89637 0.00001 0.00000 -0.00272 -0.00262 1.89376 D68 -1.03137 -0.00005 0.00000 0.01146 0.01130 -1.02007 D69 0.82403 0.00001 0.00000 0.00703 0.00703 0.83106 D70 -2.30757 0.00006 0.00000 -0.00233 -0.00225 -2.30982 D71 1.15139 -0.00005 0.00000 0.01295 0.01270 1.16409 D72 3.00679 0.00001 0.00000 0.00852 0.00843 3.01521 D73 -0.12481 0.00006 0.00000 -0.00084 -0.00085 -0.12566 D74 2.42651 0.00008 0.00000 0.01967 0.01970 2.44621 D75 2.10003 -0.00001 0.00000 0.02207 0.02205 2.12208 D76 0.62415 0.00019 0.00000 0.03836 0.03846 0.66261 D77 -1.91099 0.00001 0.00000 0.00002 -0.00009 -1.91109 D78 0.35037 0.00006 0.00000 0.01697 0.01701 0.36738 D79 0.02389 -0.00003 0.00000 0.01936 0.01936 0.04326 D80 -1.45199 0.00017 0.00000 0.03565 0.03577 -1.41622 D81 2.29605 -0.00001 0.00000 -0.00268 -0.00278 2.29327 D82 -1.81269 0.00000 0.00000 0.01440 0.01454 -1.79815 D83 -2.13917 -0.00009 0.00000 0.01680 0.01689 -2.12227 D84 2.66814 0.00011 0.00000 0.03309 0.03330 2.70143 D85 0.13299 -0.00007 0.00000 -0.00525 -0.00525 0.12774 D86 -3.11080 -0.00008 0.00000 0.00190 0.00182 -3.10897 D87 0.07115 -0.00002 0.00000 0.00686 0.00686 0.07801 D88 0.04105 -0.00003 0.00000 -0.00771 -0.00770 0.03336 D89 -3.06019 0.00003 0.00000 -0.00276 -0.00266 -3.06285 D90 0.67149 0.00031 0.00000 0.02379 0.02378 0.69528 D91 -1.11227 0.00028 0.00000 0.01113 0.01121 -1.10106 D92 2.31415 0.00029 0.00000 0.02963 0.02961 2.34376 D93 1.80150 -0.00003 0.00000 0.00195 0.00188 1.80338 D94 0.01773 -0.00006 0.00000 -0.01070 -0.01069 0.00704 D95 -2.83903 -0.00005 0.00000 0.00779 0.00770 -2.83133 D96 -1.30032 0.00003 0.00000 0.00684 0.00684 -1.29348 D97 -3.08408 0.00000 0.00000 -0.00582 -0.00574 -3.08982 D98 0.34234 0.00001 0.00000 0.01268 0.01266 0.35500 D99 0.02109 0.00010 0.00000 0.00603 0.00600 0.02710 D100 1.85651 0.00001 0.00000 -0.00865 -0.00879 1.84772 D101 -1.57272 -0.00001 0.00000 -0.02757 -0.02758 -1.60030 D102 -0.12613 0.00004 0.00000 0.01334 0.01317 -0.11296 D103 1.70929 -0.00005 0.00000 -0.00134 -0.00163 1.70767 D104 -1.71993 -0.00007 0.00000 -0.02026 -0.02042 -1.74035 D105 -1.93237 0.00019 0.00000 0.02420 0.02433 -1.90805 D106 -0.09695 0.00010 0.00000 0.00952 0.00954 -0.08742 D107 2.75700 0.00008 0.00000 -0.00940 -0.00926 2.74775 D108 1.83292 -0.00002 0.00000 -0.01671 -0.01677 1.81614 D109 -2.61485 -0.00011 0.00000 -0.03139 -0.03157 -2.64641 D110 0.23911 -0.00013 0.00000 -0.05031 -0.05036 0.18875 Item Value Threshold Converged? Maximum Force 0.002087 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.111674 0.001800 NO RMS Displacement 0.019961 0.001200 NO Predicted change in Energy=-2.452233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768927 0.083421 1.303820 2 1 0 -1.419900 0.040265 2.203984 3 1 0 0.272071 0.210540 1.641312 4 6 0 -1.059053 -1.148194 0.476366 5 1 0 -0.840710 -2.165177 0.822123 6 6 0 -2.128767 -0.821350 -0.380947 7 1 0 -2.669278 -1.528446 -1.017893 8 6 0 -1.290716 1.169648 0.407008 9 1 0 -1.200889 2.239408 0.622978 10 6 0 -2.240633 0.593767 -0.445451 11 1 0 -2.894189 1.145061 -1.129120 12 6 0 1.874138 -1.098129 0.030742 13 1 0 2.615600 -1.614924 -0.611608 14 1 0 1.670580 -1.771183 0.884167 15 6 0 2.407581 0.249808 0.450572 16 1 0 3.219268 0.396359 1.169262 17 6 0 1.718865 1.233620 -0.204467 18 1 0 1.908658 2.308701 -0.118756 19 6 0 0.657207 -0.756774 -0.820077 20 1 0 0.302877 -1.452490 -1.584518 21 6 0 0.638901 0.646233 -0.999577 22 1 0 0.130320 1.164015 -1.814937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111720 0.000000 3 H 1.101697 1.791189 0.000000 4 C 1.511862 2.127748 2.230504 0.000000 5 H 2.300734 2.666266 2.748341 1.096119 0.000000 6 C 2.346533 2.815447 3.304293 1.409291 2.216379 7 H 3.405848 3.795035 4.329778 2.229400 2.671094 8 C 1.502140 2.126339 2.210362 2.330422 3.390558 9 H 2.301830 2.717310 2.706090 3.393738 4.423772 10 C 2.342290 2.828334 3.288636 2.297892 3.343396 11 H 3.400444 3.808371 4.309737 3.347287 4.356810 12 C 3.162686 4.107263 2.621673 2.967270 3.022461 13 H 4.243615 5.191577 3.728283 3.860647 3.782121 14 H 3.093034 3.817634 2.540929 2.829366 2.542765 15 C 3.293314 4.215207 2.445364 3.737997 4.064676 16 H 4.002716 4.766480 2.990540 4.601062 4.813044 17 C 3.128418 4.132382 2.558673 3.722015 4.376886 18 H 3.760991 4.649754 3.190382 4.594735 5.334778 19 C 2.692717 3.754276 2.672539 2.186212 2.631382 20 H 3.442425 4.421429 3.629408 2.488914 2.758194 21 C 2.757603 3.855990 2.701609 2.877746 3.662221 22 H 3.420962 4.451710 3.588157 3.465687 4.356662 6 7 8 9 10 6 C 0.000000 7 H 1.094457 0.000000 8 C 2.299408 3.348207 0.000000 9 H 3.352174 4.364098 1.095034 0.000000 10 C 1.420997 2.239468 1.400238 2.220528 0.000000 11 H 2.238841 2.685255 2.220680 2.671088 1.094744 12 C 4.033527 4.682674 3.911609 4.576646 4.474440 13 H 4.815806 5.301177 4.904154 5.562883 5.337502 14 H 4.115547 4.744588 4.200647 4.939473 4.760090 15 C 4.734686 5.576116 3.811220 4.124232 4.746268 16 H 5.699776 6.569893 4.638853 4.820067 5.697086 17 C 4.365584 5.248473 3.071737 3.197067 4.018098 18 H 5.115346 6.040665 3.436548 3.197538 4.501593 19 C 2.821109 3.420543 3.001873 3.809467 3.218973 20 H 2.785645 3.026638 3.658049 4.556804 3.457469 21 C 3.193195 3.958992 2.444558 2.925016 2.932836 22 H 3.331888 3.965145 2.637502 2.978594 2.796801 11 12 13 14 15 11 H 0.000000 12 C 5.395750 0.000000 13 H 6.184101 1.108809 0.000000 14 H 5.778833 1.105790 1.776182 0.000000 15 C 5.604076 1.509222 2.156089 2.194442 0.000000 16 H 6.574000 2.310648 2.753393 2.679170 1.093997 17 C 4.705645 2.348720 3.013984 3.196295 1.367952 18 H 5.044029 3.410283 4.017151 4.208086 2.193650 19 C 4.040408 1.523594 2.148298 2.227195 2.385700 20 H 4.144380 2.281118 2.514284 2.840173 3.386619 21 C 3.570481 2.372797 3.028314 3.233690 2.321274 22 H 3.101348 3.400695 3.917540 4.274687 3.339794 16 17 18 19 20 16 H 0.000000 17 C 2.199852 0.000000 18 H 2.652121 1.095064 0.000000 19 C 3.442578 2.338325 3.384541 0.000000 20 H 4.416660 3.335378 4.344369 1.092676 0.000000 21 C 3.380028 1.464085 2.269786 1.414561 2.204474 22 H 4.363065 2.263169 2.711055 2.226384 2.632293 21 22 21 C 0.000000 22 H 1.091589 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759228 0.069527 1.310313 2 1 0 -1.405569 0.017545 2.213343 3 1 0 0.285532 0.173739 1.644011 4 6 0 -1.072988 -1.140034 0.459287 5 1 0 -0.868272 -2.167200 0.782547 6 6 0 -2.142504 -0.779174 -0.384523 7 1 0 -2.697470 -1.464549 -1.032683 8 6 0 -1.269474 1.182005 0.439413 9 1 0 -1.162004 2.245546 0.676964 10 6 0 -2.233025 0.638518 -0.418990 11 1 0 -2.881992 1.213807 -1.087084 12 6 0 1.858000 -1.125329 -0.003089 13 1 0 2.587722 -1.639856 -0.660526 14 1 0 1.649082 -1.812834 0.837425 15 6 0 2.414471 0.205302 0.441335 16 1 0 3.232453 0.324491 1.157944 17 6 0 1.737148 1.212905 -0.188953 18 1 0 1.943898 2.282956 -0.082130 19 6 0 0.641547 -0.747857 -0.839208 20 1 0 0.272174 -1.422034 -1.615733 21 6 0 0.643722 0.658699 -0.989466 22 1 0 0.138435 1.201024 -1.790799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6626189 1.1808129 1.0648402 Standard basis: CC-pVDZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 414 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 511.5293172952 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=250283270. SCF Done: E(RHF) = -385.543278280 A.U. after 13 cycles Convg = 0.9983D-08 -V/T = 2.0020 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 10 NFV= 0 NROrb= 190 NOA= 26 NOB= 26 NVA= 164 NVB= 164 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7346885379D-01 E2= -0.1814701318D+00 alpha-beta T2 = 0.3916272671D+00 E2= -0.1029007261D+01 beta-beta T2 = 0.7346885379D-01 E2= -0.1814701318D+00 ANorm= 0.1240389042D+01 E2 = -0.1391947525D+01 EUMP2 = -0.38693522580502D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=246254937. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-03 Max=4.76D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.29D-04 Max=1.10D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=9.15D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.13D-05 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-05 Max=4.51D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.45D-06 Max=1.57D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-06 Max=2.87D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.95D-07 Max=2.20D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.10D-07 Max=4.78D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.89D-08 Max=2.67D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.83D-08 Max=6.34D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.24D-08 Max=2.27D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.60D-09 Max=9.41D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.78D-09 Max=4.35D-08 LinEq1: Iter= 15 NonCon= 1 RMS=6.02D-10 Max=9.72D-09 LinEq1: Iter= 16 NonCon= 1 RMS=2.11D-10 Max=5.17D-09 LinEq1: Iter= 17 NonCon= 0 RMS=6.73D-11 Max=8.15D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000041326 -0.000283091 0.000170348 2 1 0.000019558 0.000100405 0.000009440 3 1 0.000004418 -0.000064743 0.000049022 4 6 0.000308052 0.000240286 0.000128023 5 1 -0.000084487 0.000020883 0.000113013 6 6 -0.000218206 0.000236178 -0.000296014 7 1 -0.000001271 0.000015552 0.000011477 8 6 0.000015194 -0.000058078 -0.000048600 9 1 -0.000034334 -0.000044532 0.000030322 10 6 -0.000275741 -0.000206909 -0.000022272 11 1 0.000045188 -0.000031774 -0.000028832 12 6 0.000044109 -0.000293373 0.000088882 13 1 0.000025931 0.000024733 0.000016177 14 1 0.000022906 -0.000039788 -0.000047877 15 6 -0.000233825 0.000507522 -0.000146819 16 1 -0.000020570 0.000044790 -0.000035561 17 6 0.000209672 -0.000366682 0.000003152 18 1 0.000015859 -0.000037958 0.000003653 19 6 -0.000051865 -0.000517528 -0.000042052 20 1 -0.000047343 -0.000069522 -0.000007570 21 6 0.000195361 0.000819510 -0.000015137 22 1 0.000020066 0.000004119 0.000067221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819510 RMS 0.000184880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000435193 RMS 0.000067125 Search for a saddle point. Step number 3 out of a maximum of 132 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 --- -0.01305 0.00197 0.00242 0.00404 0.00540 Eigenvalues --- 0.00728 0.00907 0.00939 0.01009 0.01050 Eigenvalues --- 0.01184 0.01217 0.01341 0.01404 0.01592 Eigenvalues --- 0.02062 0.02293 0.02694 0.02767 0.03194 Eigenvalues --- 0.03374 0.03687 0.03764 0.04340 0.04596 Eigenvalues --- 0.05126 0.05548 0.05863 0.06157 0.06561 Eigenvalues --- 0.07275 0.07388 0.09781 0.10373 0.10761 Eigenvalues --- 0.12130 0.15444 0.16922 0.19006 0.22237 Eigenvalues --- 0.22979 0.24972 0.28140 0.29505 0.31388 Eigenvalues --- 0.32982 0.34709 0.34868 0.34910 0.35648 Eigenvalues --- 0.35850 0.37170 0.38794 0.38841 0.39069 Eigenvalues --- 0.39120 0.39194 0.41052 0.46052 0.48035 Eigenvectors required to have negative eigenvalues: R9 R16 R11 R10 R17 1 0.48958 0.38119 0.31373 0.24683 0.20532 D109 D108 D84 D92 D76 1 -0.16093 -0.13685 0.13608 -0.12801 0.12794 RFO step: Lambda0=1.909321523D-07 Lambda=-6.17111163D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129362 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10085 -0.00001 0.00000 -0.00003 -0.00003 2.10081 R2 2.08191 0.00004 0.00000 0.00010 0.00010 2.08201 R3 2.85701 -0.00011 0.00000 -0.00080 -0.00080 2.85621 R4 2.83863 0.00008 0.00000 0.00042 0.00042 2.83905 R5 4.62107 0.00002 0.00000 0.00309 0.00309 4.62416 R6 4.83519 0.00009 0.00000 0.00382 0.00382 4.83901 R7 2.07136 0.00002 0.00000 0.00006 0.00006 2.07142 R8 2.66317 0.00035 0.00000 0.00078 0.00078 2.66395 R9 4.13134 -0.00001 0.00000 0.00033 0.00033 4.13167 R10 4.70337 0.00001 0.00000 -0.00055 -0.00055 4.70282 R11 4.97259 -0.00001 0.00000 0.00259 0.00259 4.97518 R12 2.06822 -0.00002 0.00000 -0.00005 -0.00005 2.06817 R13 2.68530 -0.00018 0.00000 -0.00049 -0.00049 2.68481 R14 2.06931 -0.00004 0.00000 -0.00006 -0.00006 2.06925 R15 2.64607 0.00022 0.00000 0.00029 0.00029 2.64636 R16 4.61955 0.00004 0.00000 0.00475 0.00475 4.62429 R17 4.98416 0.00000 0.00000 0.00121 0.00121 4.98536 R18 2.06877 -0.00002 0.00000 -0.00007 -0.00007 2.06869 R19 2.09534 0.00000 0.00000 0.00003 0.00003 2.09537 R20 2.08964 -0.00002 0.00000 -0.00015 -0.00015 2.08949 R21 2.85202 0.00024 0.00000 0.00063 0.00063 2.85265 R22 2.87917 0.00006 0.00000 0.00056 0.00056 2.87973 R23 2.06735 -0.00003 0.00000 -0.00008 -0.00008 2.06727 R24 2.58506 -0.00030 0.00000 -0.00075 -0.00075 2.58431 R25 2.06937 -0.00003 0.00000 -0.00008 -0.00008 2.06929 R26 2.76672 -0.00014 0.00000 -0.00074 -0.00074 2.76598 R27 2.06486 0.00004 0.00000 0.00014 0.00014 2.06500 R28 2.67313 0.00044 0.00000 0.00166 0.00166 2.67479 R29 2.06280 -0.00005 0.00000 -0.00017 -0.00017 2.06264 A1 1.88570 0.00002 0.00000 -0.00033 -0.00033 1.88538 A2 1.87462 0.00001 0.00000 0.00121 0.00121 1.87583 A3 1.88397 -0.00003 0.00000 -0.00085 -0.00085 1.88312 A4 2.02972 0.00005 0.00000 -0.00023 -0.00023 2.02949 A5 2.01272 -0.00003 0.00000 0.00057 0.00057 2.01329 A6 1.76773 -0.00002 0.00000 -0.00035 -0.00035 1.76738 A7 2.31564 -0.00004 0.00000 -0.00041 -0.00041 2.31523 A8 1.93847 0.00001 0.00000 0.00051 0.00051 1.93897 A9 2.14713 -0.00004 0.00000 -0.00085 -0.00085 2.14628 A10 1.86468 0.00002 0.00000 0.00052 0.00052 1.86520 A11 1.59886 0.00005 0.00000 0.00114 0.00114 1.60000 A12 2.03507 0.00006 0.00000 0.00111 0.00111 2.03619 A13 2.16309 0.00001 0.00000 -0.00059 -0.00059 2.16250 A14 1.60956 0.00000 0.00000 0.00169 0.00169 1.61125 A15 1.76564 0.00000 0.00000 -0.00064 -0.00064 1.76500 A16 1.51075 -0.00001 0.00000 -0.00123 -0.00124 1.50952 A17 2.18837 0.00001 0.00000 -0.00003 -0.00003 2.18834 A18 1.89476 0.00000 0.00000 -0.00012 -0.00012 1.89464 A19 2.18720 0.00000 0.00000 0.00031 0.00031 2.18751 A20 2.16541 -0.00004 0.00000 -0.00038 -0.00038 2.16503 A21 1.87729 0.00004 0.00000 0.00033 0.00033 1.87762 A22 1.48519 0.00002 0.00000 -0.00033 -0.00033 1.48486 A23 1.89047 0.00001 0.00000 -0.00030 -0.00030 1.89017 A24 2.18646 0.00000 0.00000 -0.00025 -0.00025 2.18621 A25 1.83165 -0.00004 0.00000 0.00087 0.00087 1.83252 A26 1.69516 -0.00002 0.00000 0.00046 0.00046 1.69562 A27 1.66809 0.00006 0.00000 0.00024 0.00024 1.66832 A28 1.42200 0.00005 0.00000 0.00071 0.00071 1.42272 A29 1.90554 -0.00003 0.00000 -0.00018 -0.00018 1.90537 A30 2.18566 0.00000 0.00000 0.00001 0.00001 2.18566 A31 2.18717 0.00003 0.00000 0.00004 0.00004 2.18722 A32 1.86138 -0.00004 0.00000 0.00005 0.00005 1.86143 A33 1.91885 0.00003 0.00000 -0.00118 -0.00118 1.91767 A34 1.89128 0.00004 0.00000 -0.00028 -0.00028 1.89100 A35 1.97577 0.00006 0.00000 0.00124 0.00124 1.97701 A36 2.00459 0.00005 0.00000 0.00041 0.00041 2.00500 A37 1.81064 -0.00013 0.00000 -0.00037 -0.00037 1.81027 A38 1.38212 0.00001 0.00000 0.00103 0.00103 1.38315 A39 1.90731 -0.00002 0.00000 0.00054 0.00054 1.90785 A40 2.17079 -0.00006 0.00000 0.00031 0.00031 2.17109 A41 1.90834 0.00014 0.00000 0.00021 0.00021 1.90855 A42 2.20406 -0.00008 0.00000 -0.00052 -0.00052 2.20354 A43 2.01982 0.00000 0.00000 -0.00011 -0.00011 2.01972 A44 1.38396 0.00002 0.00000 -0.00024 -0.00024 1.38372 A45 2.19115 -0.00003 0.00000 -0.00043 -0.00043 2.19072 A46 1.92079 0.00008 0.00000 0.00044 0.00044 1.92123 A47 2.17029 -0.00005 0.00000 -0.00003 -0.00003 2.17026 A48 1.82943 0.00004 0.00000 0.00007 0.00007 1.82950 A49 1.81591 -0.00004 0.00000 0.00033 0.00033 1.81624 A50 1.55705 0.00003 0.00000 -0.00012 -0.00012 1.55693 A51 1.48191 0.00001 0.00000 0.00013 0.00013 1.48203 A52 2.21766 -0.00004 0.00000 -0.00021 -0.00021 2.21745 A53 2.10254 0.00002 0.00000 0.00007 0.00007 2.10261 A54 1.87907 -0.00005 0.00000 -0.00036 -0.00037 1.87870 A55 2.13949 0.00003 0.00000 0.00040 0.00040 2.13990 A56 1.75572 0.00008 0.00000 0.00170 0.00170 1.75742 A57 1.72093 -0.00008 0.00000 -0.00115 -0.00115 1.71977 A58 1.89596 -0.00004 0.00000 -0.00015 -0.00015 1.89581 A59 2.16400 0.00005 0.00000 0.00030 0.00029 2.16429 A60 2.17886 0.00000 0.00000 0.00025 0.00025 2.17911 D1 3.05311 0.00007 0.00000 -0.00036 -0.00036 3.05275 D2 -2.74789 0.00001 0.00000 -0.00032 -0.00032 -2.74820 D3 0.94491 0.00002 0.00000 -0.00153 -0.00153 0.94338 D4 1.42710 -0.00005 0.00000 -0.00149 -0.00149 1.42561 D5 -1.12110 0.00003 0.00000 -0.00133 -0.00133 -1.12242 D6 -0.63891 -0.00003 0.00000 -0.00128 -0.00128 -0.64019 D7 -1.13488 0.00002 0.00000 0.00181 0.00181 -1.13308 D8 1.53843 -0.00002 0.00000 -0.00015 -0.00015 1.53828 D9 -2.96150 0.00000 0.00000 -0.00042 -0.00042 -2.96192 D10 -3.09242 0.00000 0.00000 -0.00094 -0.00094 -3.09337 D11 0.97922 0.00008 0.00000 0.00215 0.00215 0.98138 D12 -2.63065 0.00005 0.00000 0.00019 0.00019 -2.63045 D13 -0.84740 0.00006 0.00000 -0.00007 -0.00007 -0.84746 D14 -0.97832 0.00006 0.00000 -0.00059 -0.00060 -0.97891 D15 -3.10825 0.00006 0.00000 0.00247 0.00247 -3.10578 D16 -0.43494 0.00003 0.00000 0.00051 0.00051 -0.43442 D17 1.34831 0.00004 0.00000 0.00025 0.00025 1.34856 D18 1.21739 0.00004 0.00000 -0.00027 -0.00028 1.21712 D19 1.25291 -0.00002 0.00000 -0.00194 -0.00194 1.25097 D20 -1.55623 0.00001 0.00000 -0.00102 -0.00102 -1.55724 D21 3.08099 -0.00005 0.00000 -0.00114 -0.00114 3.07984 D22 -3.06796 -0.00006 0.00000 -0.00181 -0.00181 -3.06977 D23 -0.85701 0.00000 0.00000 -0.00126 -0.00126 -0.85827 D24 2.61704 0.00003 0.00000 -0.00034 -0.00034 2.61670 D25 0.97107 -0.00004 0.00000 -0.00046 -0.00046 0.97061 D26 1.10531 -0.00005 0.00000 -0.00113 -0.00113 1.10418 D27 -3.06398 -0.00003 0.00000 -0.00105 -0.00105 -3.06502 D28 0.41007 0.00000 0.00000 -0.00012 -0.00012 0.40994 D29 -1.23590 -0.00006 0.00000 -0.00025 -0.00025 -1.23615 D30 -1.10166 -0.00008 0.00000 -0.00092 -0.00092 -1.10258 D31 -0.99185 -0.00013 0.00000 0.00150 0.00150 -0.99035 D32 -3.13570 -0.00007 0.00000 0.00087 0.00087 -3.13482 D33 1.74414 0.00006 0.00000 0.00170 0.00170 1.74584 D34 -0.40462 0.00011 0.00000 0.00185 0.00186 -0.40276 D35 -2.99414 0.00003 0.00000 0.00046 0.00046 -2.99368 D36 0.31203 -0.00001 0.00000 -0.00057 -0.00057 0.31145 D37 -0.32620 -0.00001 0.00000 -0.00160 -0.00160 -0.32780 D38 2.97997 -0.00006 0.00000 -0.00264 -0.00264 2.97733 D39 1.62852 -0.00002 0.00000 -0.00067 -0.00067 1.62785 D40 -1.34850 -0.00006 0.00000 -0.00171 -0.00171 -1.35020 D41 1.25094 -0.00003 0.00000 -0.00037 -0.00037 1.25057 D42 -1.72608 -0.00007 0.00000 -0.00140 -0.00140 -1.72748 D43 1.27297 -0.00005 0.00000 0.00098 0.00098 1.27395 D44 -0.69813 0.00001 0.00000 0.00123 0.00123 -0.69690 D45 -3.13376 -0.00002 0.00000 0.00170 0.00170 -3.13207 D46 1.17832 0.00004 0.00000 0.00194 0.00194 1.18026 D47 -0.04437 0.00002 0.00000 0.00064 0.00064 -0.04373 D48 2.99639 0.00003 0.00000 -0.00069 -0.00069 2.99570 D49 -3.02152 -0.00002 0.00000 -0.00036 -0.00036 -3.02188 D50 0.01923 -0.00002 0.00000 -0.00169 -0.00169 0.01754 D51 -0.24450 0.00000 0.00000 -0.00027 -0.00027 -0.24477 D52 2.99804 0.00000 0.00000 0.00107 0.00107 2.99911 D53 -3.04856 0.00004 0.00000 0.00070 0.00070 -3.04787 D54 0.19397 0.00004 0.00000 0.00203 0.00203 0.19600 D55 1.26705 0.00005 0.00000 -0.00052 -0.00052 1.26653 D56 -1.77360 0.00004 0.00000 0.00082 0.00082 -1.77278 D57 1.61621 0.00003 0.00000 -0.00040 -0.00040 1.61581 D58 -1.42444 0.00003 0.00000 0.00093 0.00093 -1.42351 D59 -1.28657 0.00007 0.00000 0.00156 0.00156 -1.28501 D60 0.64927 0.00003 0.00000 0.00150 0.00150 0.65077 D61 0.87743 0.00003 0.00000 0.00115 0.00115 0.87858 D62 2.81328 -0.00001 0.00000 0.00109 0.00109 2.81437 D63 3.12543 0.00004 0.00000 0.00126 0.00127 3.12670 D64 -1.22191 0.00000 0.00000 0.00121 0.00121 -1.22070 D65 -3.09968 0.00002 0.00000 -0.00190 -0.00190 -3.10157 D66 -1.24855 0.00000 0.00000 -0.00057 -0.00057 -1.24912 D67 1.89376 -0.00002 0.00000 -0.00292 -0.00292 1.89083 D68 -1.02007 0.00003 0.00000 -0.00185 -0.00185 -1.02191 D69 0.83106 0.00001 0.00000 -0.00052 -0.00052 0.83054 D70 -2.30982 -0.00001 0.00000 -0.00287 -0.00287 -2.31269 D71 1.16409 0.00003 0.00000 -0.00085 -0.00085 1.16324 D72 3.01521 0.00001 0.00000 0.00048 0.00048 3.01569 D73 -0.12566 -0.00001 0.00000 -0.00188 -0.00188 -0.12754 D74 2.44621 0.00005 0.00000 0.00257 0.00257 2.44878 D75 2.12208 0.00004 0.00000 0.00319 0.00319 2.12527 D76 0.66261 0.00001 0.00000 0.00312 0.00312 0.66573 D77 -1.91109 0.00000 0.00000 0.00283 0.00283 -1.90825 D78 0.36738 0.00004 0.00000 0.00246 0.00246 0.36984 D79 0.04326 0.00003 0.00000 0.00307 0.00307 0.04633 D80 -1.41622 0.00000 0.00000 0.00300 0.00300 -1.41322 D81 2.29327 -0.00001 0.00000 0.00271 0.00271 2.29599 D82 -1.79815 0.00003 0.00000 0.00091 0.00091 -1.79723 D83 -2.12227 0.00002 0.00000 0.00153 0.00153 -2.12075 D84 2.70143 0.00000 0.00000 0.00146 0.00146 2.70289 D85 0.12774 -0.00001 0.00000 0.00117 0.00117 0.12891 D86 -3.10897 -0.00001 0.00000 0.00125 0.00125 -3.10772 D87 0.07801 0.00001 0.00000 0.00184 0.00184 0.07985 D88 0.03336 -0.00002 0.00000 -0.00116 -0.00116 0.03219 D89 -3.06285 -0.00001 0.00000 -0.00057 -0.00057 -3.06342 D90 0.69528 -0.00005 0.00000 -0.00135 -0.00135 0.69392 D91 -1.10106 0.00001 0.00000 -0.00072 -0.00072 -1.10178 D92 2.34376 0.00001 0.00000 -0.00207 -0.00207 2.34168 D93 1.80338 -0.00007 0.00000 -0.00166 -0.00166 1.80172 D94 0.00704 -0.00001 0.00000 -0.00102 -0.00102 0.00601 D95 -2.83133 -0.00001 0.00000 -0.00237 -0.00237 -2.83370 D96 -1.29348 -0.00005 0.00000 -0.00106 -0.00106 -1.29454 D97 -3.08982 0.00001 0.00000 -0.00043 -0.00043 -3.09025 D98 0.35500 0.00000 0.00000 -0.00178 -0.00178 0.35322 D99 0.02710 -0.00005 0.00000 -0.00149 -0.00149 0.02561 D100 1.84772 0.00000 0.00000 -0.00013 -0.00013 1.84760 D101 -1.60030 0.00002 0.00000 0.00124 0.00124 -1.59905 D102 -0.11296 -0.00007 0.00000 -0.00214 -0.00214 -0.11510 D103 1.70767 -0.00002 0.00000 -0.00078 -0.00078 1.70689 D104 -1.74035 0.00000 0.00000 0.00059 0.00059 -1.73976 D105 -1.90805 -0.00005 0.00000 -0.00157 -0.00157 -1.90962 D106 -0.08742 0.00000 0.00000 -0.00021 -0.00021 -0.08763 D107 2.74775 0.00002 0.00000 0.00116 0.00116 2.74891 D108 1.81614 -0.00006 0.00000 -0.00172 -0.00172 1.81442 D109 -2.64641 -0.00001 0.00000 -0.00036 -0.00036 -2.64677 D110 0.18875 0.00001 0.00000 0.00101 0.00101 0.18976 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006992 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-2.990032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769952 0.084076 1.304439 2 1 0 -1.421023 0.041824 2.204552 3 1 0 0.270932 0.211644 1.642287 4 6 0 -1.058839 -1.147355 0.477051 5 1 0 -0.841457 -2.164007 0.824484 6 6 0 -2.128510 -0.821671 -0.381432 7 1 0 -2.668140 -1.529549 -1.018210 8 6 0 -1.292693 1.169753 0.407143 9 1 0 -1.204589 2.239506 0.623692 10 6 0 -2.241929 0.593070 -0.445783 11 1 0 -2.895034 1.143730 -1.130334 12 6 0 1.874631 -1.098964 0.030196 13 1 0 2.616420 -1.613675 -0.613475 14 1 0 1.672007 -1.773921 0.882238 15 6 0 2.407971 0.249122 0.450875 16 1 0 3.220044 0.395710 1.169057 17 6 0 1.720808 1.233040 -0.204809 18 1 0 1.912010 2.307838 -0.119219 19 6 0 0.657249 -0.756724 -0.820150 20 1 0 0.301774 -1.452348 -1.584248 21 6 0 0.640264 0.647199 -0.999545 22 1 0 0.131061 1.165882 -1.813826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111702 0.000000 3 H 1.101750 1.791003 0.000000 4 C 1.511440 2.128282 2.230010 0.000000 5 H 2.299858 2.665741 2.747713 1.096150 0.000000 6 C 2.346960 2.816643 3.304618 1.409702 2.216439 7 H 3.406112 3.796144 4.329912 2.229737 2.671110 8 C 1.502363 2.125881 2.210990 2.329928 3.389947 9 H 2.301783 2.715836 2.706829 3.393166 4.423020 10 C 2.342877 2.828787 3.289376 2.297914 3.343109 11 H 3.401023 3.808985 4.310400 3.347293 4.356560 12 C 3.164981 4.109813 2.624573 2.967705 3.023631 13 H 4.245970 5.194506 3.731161 3.861894 3.785168 14 H 3.097349 3.822601 2.546204 2.830950 2.544210 15 C 3.294694 4.216581 2.446999 3.737594 4.064672 16 H 4.004436 4.768332 2.992505 4.600952 4.813177 17 C 3.130788 4.134625 2.560694 3.722587 4.377736 18 H 3.763620 4.652294 3.192189 4.595633 5.335686 19 C 2.694017 3.755758 2.674056 2.186386 2.632752 20 H 3.442922 4.422170 3.630475 2.488623 2.759606 21 C 2.759376 3.857670 2.702848 2.878838 3.664076 22 H 3.421360 4.451947 3.588154 3.466272 4.358282 6 7 8 9 10 6 C 0.000000 7 H 1.094430 0.000000 8 C 2.299176 3.348091 0.000000 9 H 3.351822 4.363897 1.095001 0.000000 10 C 1.420739 2.239384 1.400391 2.220496 0.000000 11 H 2.238574 2.685233 2.220813 2.671130 1.094706 12 C 4.033791 4.682021 3.914219 4.580307 4.476115 13 H 4.816168 5.300703 4.906148 5.565760 5.338670 14 H 4.116743 4.744290 4.204804 4.944617 4.762897 15 C 4.734870 5.575731 3.813710 4.128206 4.748039 16 H 5.700269 6.569738 4.641599 4.824352 5.699106 17 C 4.366954 5.249417 3.075659 3.202708 4.021308 18 H 5.117459 6.042474 3.441281 3.204649 4.505805 19 C 2.820842 3.419751 3.003304 3.811629 3.219834 20 H 2.784026 3.024359 3.658330 4.557841 3.456916 21 C 3.194644 3.960317 2.447070 2.928108 2.935408 22 H 3.332833 3.966595 2.638141 2.979618 2.798345 11 12 13 14 15 11 H 0.000000 12 C 5.396870 0.000000 13 H 6.184379 1.108823 0.000000 14 H 5.781089 1.105712 1.776162 0.000000 15 C 5.605569 1.509556 2.155528 2.195546 0.000000 16 H 6.575782 2.311102 2.753073 2.680668 1.093954 17 C 4.708564 2.348858 3.012127 3.197791 1.367555 18 H 5.048284 3.410281 4.014815 4.209664 2.193010 19 C 4.040626 1.523888 2.148355 2.227677 2.385845 20 H 4.143095 2.281488 2.515156 2.839806 3.387151 21 C 3.572391 2.373418 3.027506 3.235339 2.320985 22 H 3.102402 3.401467 3.917114 4.276180 3.339706 16 17 18 19 20 16 H 0.000000 17 C 2.199167 0.000000 18 H 2.650818 1.095022 0.000000 19 C 3.442813 2.338581 3.384858 0.000000 20 H 4.417273 3.335838 4.344901 1.092749 0.000000 21 C 3.379548 1.463691 2.269368 1.415440 2.205572 22 H 4.362633 2.262906 2.710634 2.227258 2.633813 21 22 21 C 0.000000 22 H 1.091500 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760601 0.070351 1.310752 2 1 0 -1.407236 0.019337 2.213604 3 1 0 0.283949 0.175312 1.645046 4 6 0 -1.072646 -1.139310 0.459988 5 1 0 -0.868729 -2.166046 0.785219 6 6 0 -2.142017 -0.780013 -0.385359 7 1 0 -2.695804 -1.466455 -1.033351 8 6 0 -1.271843 1.181993 0.438985 9 1 0 -1.166384 2.245618 0.676909 10 6 0 -2.234400 0.637296 -0.420018 11 1 0 -2.882894 1.211668 -1.089296 12 6 0 1.858698 -1.125716 -0.002945 13 1 0 2.589043 -1.638126 -0.661367 14 1 0 1.650624 -1.814963 0.836247 15 6 0 2.414672 0.205272 0.442164 16 1 0 3.232836 0.324846 1.158436 17 6 0 1.738831 1.212677 -0.189169 18 1 0 1.946724 2.282497 -0.082675 19 6 0 0.641931 -0.747821 -0.838952 20 1 0 0.271754 -1.422153 -1.615062 21 6 0 0.645168 0.659595 -0.989414 22 1 0 0.139354 1.202515 -1.789892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6619936 1.1798110 1.0641434 Standard basis: CC-pVDZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 414 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 511.4240600975 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=250283270. SCF Done: E(RHF) = -385.543296755 A.U. after 11 cycles Convg = 0.3384D-08 -V/T = 2.0020 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 10 NFV= 0 NROrb= 190 NOA= 26 NOB= 26 NVA= 164 NVB= 164 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7347447288D-01 E2= -0.1814628810D+00 alpha-beta T2 = 0.3916744837D+00 E2= -0.1029006281D+01 beta-beta T2 = 0.7347447288D-01 E2= -0.1814628810D+00 ANorm= 0.1240412605D+01 E2 = -0.1391932043D+01 EUMP2 = -0.38693522879745D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=246254937. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-03 Max=4.76D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.30D-04 Max=1.10D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=9.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=3.55D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.12D-05 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-05 Max=4.57D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.44D-06 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-06 Max=2.78D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.90D-07 Max=2.11D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-07 Max=4.29D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.96D-08 Max=2.60D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-08 Max=8.72D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-08 Max=2.72D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.96D-09 Max=9.21D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.85D-09 Max=4.10D-08 LinEq1: Iter= 15 NonCon= 1 RMS=6.05D-10 Max=9.99D-09 LinEq1: Iter= 16 NonCon= 1 RMS=2.11D-10 Max=4.96D-09 LinEq1: Iter= 17 NonCon= 0 RMS=6.72D-11 Max=8.07D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000001082 0.000015943 0.000016747 2 1 0.000000880 -0.000002384 -0.000000087 3 1 0.000011890 -0.000020974 -0.000006754 4 6 0.000002423 -0.000019486 -0.000015651 5 1 -0.000015939 -0.000002291 0.000015009 6 6 0.000000646 0.000024520 0.000002558 7 1 0.000001960 0.000001960 -0.000000269 8 6 0.000000633 -0.000007150 -0.000005781 9 1 0.000002033 -0.000001532 -0.000002529 10 6 0.000004042 -0.000023675 -0.000006027 11 1 -0.000000223 -0.000002398 0.000001216 12 6 -0.000014489 -0.000003171 0.000000923 13 1 0.000000990 -0.000002120 0.000001810 14 1 -0.000001066 0.000001878 -0.000002650 15 6 -0.000015007 0.000043399 -0.000018034 16 1 0.000000067 -0.000002049 -0.000002220 17 6 -0.000002107 -0.000020665 0.000002658 18 1 0.000001487 -0.000001835 -0.000000768 19 6 -0.000006304 0.000029927 -0.000004397 20 1 -0.000005245 -0.000003604 0.000002456 21 6 0.000028513 -0.000002045 0.000022177 22 1 0.000005899 -0.000002247 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043399 RMS 0.000011741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029499 RMS 0.000004413 Search for a saddle point. Step number 4 out of a maximum of 132 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 --- -0.01300 0.00240 0.00246 0.00401 0.00561 Eigenvalues --- 0.00729 0.00907 0.00947 0.01017 0.01029 Eigenvalues --- 0.01182 0.01204 0.01337 0.01402 0.01578 Eigenvalues --- 0.02037 0.02297 0.02686 0.02768 0.03196 Eigenvalues --- 0.03376 0.03691 0.03771 0.04346 0.04596 Eigenvalues --- 0.05126 0.05545 0.05866 0.06158 0.06559 Eigenvalues --- 0.07277 0.07387 0.09779 0.10377 0.10763 Eigenvalues --- 0.12124 0.15444 0.16922 0.19010 0.22242 Eigenvalues --- 0.22978 0.24971 0.28137 0.29500 0.31384 Eigenvalues --- 0.32979 0.34709 0.34867 0.34911 0.35649 Eigenvalues --- 0.35850 0.37171 0.38794 0.38841 0.39069 Eigenvalues --- 0.39120 0.39194 0.41052 0.46057 0.48026 Eigenvectors required to have negative eigenvalues: R9 R16 R11 R10 R17 1 0.49059 0.37811 0.31840 0.24597 0.20528 D109 D108 D84 D76 D80 1 -0.16073 -0.13640 0.13560 0.12727 0.12647 RFO step: Lambda0=2.380220665D-10 Lambda=-8.75564924D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026681 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10081 0.00000 0.00000 -0.00001 -0.00001 2.10081 R2 2.08201 0.00000 0.00000 0.00002 0.00002 2.08202 R3 2.85621 0.00000 0.00000 0.00003 0.00003 2.85624 R4 2.83905 0.00000 0.00000 0.00002 0.00002 2.83908 R5 4.62416 -0.00001 0.00000 -0.00036 -0.00036 4.62379 R6 4.83901 0.00000 0.00000 0.00057 0.00057 4.83958 R7 2.07142 0.00000 0.00000 0.00002 0.00002 2.07144 R8 2.66395 0.00000 0.00000 -0.00002 -0.00002 2.66393 R9 4.13167 0.00000 0.00000 0.00050 0.00050 4.13217 R10 4.70282 -0.00001 0.00000 0.00007 0.00007 4.70288 R11 4.97518 0.00001 0.00000 0.00118 0.00118 4.97636 R12 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 R13 2.68481 -0.00002 0.00000 -0.00006 -0.00006 2.68475 R14 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R15 2.64636 0.00000 0.00000 0.00003 0.00003 2.64639 R16 4.62429 0.00000 0.00000 -0.00102 -0.00102 4.62328 R17 4.98536 0.00000 0.00000 -0.00038 -0.00038 4.98499 R18 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 R19 2.09537 0.00000 0.00000 0.00000 0.00000 2.09537 R20 2.08949 0.00000 0.00000 -0.00001 -0.00001 2.08949 R21 2.85265 0.00001 0.00000 0.00005 0.00005 2.85270 R22 2.87973 -0.00001 0.00000 -0.00003 -0.00003 2.87970 R23 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R24 2.58431 -0.00003 0.00000 -0.00004 -0.00004 2.58426 R25 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06929 R26 2.76598 -0.00002 0.00000 -0.00001 -0.00001 2.76597 R27 2.06500 0.00001 0.00000 0.00000 0.00000 2.06500 R28 2.67479 -0.00001 0.00000 -0.00005 -0.00005 2.67475 R29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A1 1.88538 0.00000 0.00000 0.00005 0.00005 1.88542 A2 1.87583 0.00000 0.00000 0.00006 0.00006 1.87589 A3 1.88312 0.00000 0.00000 0.00004 0.00004 1.88316 A4 2.02949 0.00000 0.00000 -0.00017 -0.00017 2.02931 A5 2.01329 0.00000 0.00000 0.00006 0.00006 2.01335 A6 1.76738 0.00000 0.00000 -0.00003 -0.00003 1.76735 A7 2.31523 0.00000 0.00000 0.00018 0.00018 2.31541 A8 1.93897 0.00000 0.00000 -0.00018 -0.00018 1.93880 A9 2.14628 0.00000 0.00000 -0.00003 -0.00003 2.14625 A10 1.86520 0.00000 0.00000 0.00001 0.00001 1.86521 A11 1.60000 0.00000 0.00000 -0.00035 -0.00035 1.59965 A12 2.03619 0.00000 0.00000 -0.00031 -0.00031 2.03588 A13 2.16250 0.00000 0.00000 -0.00001 -0.00001 2.16249 A14 1.61125 0.00001 0.00000 0.00028 0.00028 1.61153 A15 1.76500 0.00000 0.00000 -0.00009 -0.00009 1.76491 A16 1.50952 0.00000 0.00000 0.00005 0.00005 1.50957 A17 2.18834 0.00000 0.00000 0.00000 0.00000 2.18834 A18 1.89464 0.00000 0.00000 0.00003 0.00003 1.89467 A19 2.18751 0.00000 0.00000 -0.00002 -0.00002 2.18749 A20 2.16503 0.00000 0.00000 -0.00001 -0.00001 2.16502 A21 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A22 1.48486 0.00000 0.00000 0.00031 0.00031 1.48517 A23 1.89017 0.00000 0.00000 0.00030 0.00030 1.89047 A24 2.18621 0.00000 0.00000 -0.00003 -0.00003 2.18618 A25 1.83252 0.00000 0.00000 -0.00021 -0.00021 1.83231 A26 1.69562 0.00000 0.00000 -0.00011 -0.00011 1.69551 A27 1.66832 0.00000 0.00000 0.00008 0.00008 1.66841 A28 1.42272 0.00000 0.00000 -0.00005 -0.00005 1.42267 A29 1.90537 0.00000 0.00000 0.00000 0.00000 1.90536 A30 2.18566 0.00000 0.00000 -0.00001 -0.00001 2.18565 A31 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 A32 1.86143 0.00000 0.00000 -0.00003 -0.00003 1.86140 A33 1.91767 0.00000 0.00000 -0.00004 -0.00004 1.91763 A34 1.89100 0.00000 0.00000 0.00005 0.00005 1.89105 A35 1.97701 0.00000 0.00000 0.00001 0.00001 1.97702 A36 2.00500 0.00000 0.00000 -0.00001 -0.00001 2.00500 A37 1.81027 0.00000 0.00000 0.00000 0.00000 1.81027 A38 1.38315 -0.00001 0.00000 -0.00048 -0.00048 1.38267 A39 1.90785 0.00000 0.00000 0.00015 0.00015 1.90800 A40 2.17109 0.00000 0.00000 -0.00005 -0.00005 2.17105 A41 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A42 2.20354 0.00000 0.00000 0.00004 0.00004 2.20358 A43 2.01972 0.00000 0.00000 0.00051 0.00051 2.02023 A44 1.38372 0.00000 0.00000 -0.00020 -0.00020 1.38353 A45 2.19072 0.00000 0.00000 0.00003 0.00003 2.19074 A46 1.92123 0.00000 0.00000 -0.00002 -0.00002 1.92121 A47 2.17026 0.00000 0.00000 0.00000 0.00000 2.17026 A48 1.82950 0.00000 0.00000 0.00001 0.00001 1.82952 A49 1.81624 0.00001 0.00000 0.00005 0.00005 1.81629 A50 1.55693 0.00000 0.00000 0.00017 0.00017 1.55710 A51 1.48203 0.00000 0.00000 -0.00025 -0.00025 1.48179 A52 2.21745 0.00000 0.00000 -0.00005 -0.00005 2.21740 A53 2.10261 0.00000 0.00000 0.00004 0.00004 2.10264 A54 1.87870 -0.00001 0.00000 0.00000 0.00000 1.87870 A55 2.13990 0.00000 0.00000 0.00006 0.00006 2.13996 A56 1.75742 0.00000 0.00000 -0.00001 -0.00001 1.75741 A57 1.71977 -0.00001 0.00000 0.00000 0.00000 1.71978 A58 1.89581 0.00001 0.00000 0.00005 0.00005 1.89585 A59 2.16429 0.00000 0.00000 -0.00008 -0.00008 2.16422 A60 2.17911 -0.00001 0.00000 -0.00007 -0.00007 2.17904 D1 3.05275 0.00001 0.00000 0.00111 0.00111 3.05386 D2 -2.74820 0.00000 0.00000 0.00066 0.00066 -2.74754 D3 0.94338 0.00001 0.00000 0.00111 0.00111 0.94449 D4 1.42561 0.00000 0.00000 0.00066 0.00066 1.42627 D5 -1.12242 0.00001 0.00000 0.00124 0.00124 -1.12118 D6 -0.64019 0.00000 0.00000 0.00079 0.00079 -0.63940 D7 -1.13308 0.00000 0.00000 0.00015 0.00015 -1.13293 D8 1.53828 0.00000 0.00000 0.00008 0.00008 1.53836 D9 -2.96192 0.00000 0.00000 -0.00012 -0.00012 -2.96204 D10 -3.09337 0.00000 0.00000 0.00004 0.00004 -3.09333 D11 0.98138 0.00001 0.00000 0.00014 0.00014 0.98152 D12 -2.63045 0.00001 0.00000 0.00007 0.00007 -2.63038 D13 -0.84746 0.00000 0.00000 -0.00013 -0.00013 -0.84760 D14 -0.97891 0.00000 0.00000 0.00003 0.00003 -0.97888 D15 -3.10578 0.00000 0.00000 0.00009 0.00009 -3.10569 D16 -0.43442 0.00000 0.00000 0.00002 0.00002 -0.43440 D17 1.34856 0.00000 0.00000 -0.00018 -0.00018 1.34838 D18 1.21712 0.00000 0.00000 -0.00002 -0.00002 1.21710 D19 1.25097 0.00000 0.00000 -0.00016 -0.00016 1.25081 D20 -1.55724 0.00000 0.00000 -0.00003 -0.00003 -1.55727 D21 3.07984 0.00000 0.00000 -0.00021 -0.00021 3.07963 D22 -3.06977 0.00000 0.00000 -0.00006 -0.00006 -3.06983 D23 -0.85827 0.00000 0.00000 -0.00029 -0.00029 -0.85856 D24 2.61670 0.00000 0.00000 -0.00016 -0.00016 2.61655 D25 0.97061 0.00000 0.00000 -0.00034 -0.00034 0.97027 D26 1.10418 0.00000 0.00000 -0.00019 -0.00019 1.10399 D27 -3.06502 0.00000 0.00000 -0.00009 -0.00009 -3.06512 D28 0.40994 0.00000 0.00000 0.00004 0.00004 0.40999 D29 -1.23615 0.00000 0.00000 -0.00014 -0.00014 -1.23629 D30 -1.10258 0.00000 0.00000 0.00001 0.00001 -1.10257 D31 -0.99035 -0.00001 0.00000 -0.00111 -0.00111 -0.99146 D32 -3.13482 0.00000 0.00000 -0.00092 -0.00092 -3.13575 D33 1.74584 0.00000 0.00000 -0.00067 -0.00067 1.74517 D34 -0.40276 0.00000 0.00000 -0.00062 -0.00062 -0.40339 D35 -2.99368 0.00000 0.00000 -0.00004 -0.00004 -2.99371 D36 0.31145 0.00000 0.00000 -0.00008 -0.00008 0.31137 D37 -0.32780 0.00000 0.00000 -0.00011 -0.00011 -0.32791 D38 2.97733 0.00000 0.00000 -0.00015 -0.00015 2.97718 D39 1.62785 0.00000 0.00000 0.00036 0.00036 1.62821 D40 -1.35020 0.00000 0.00000 0.00032 0.00032 -1.34988 D41 1.25057 0.00000 0.00000 0.00027 0.00027 1.25084 D42 -1.72748 0.00000 0.00000 0.00023 0.00023 -1.72725 D43 1.27395 0.00000 0.00000 -0.00027 -0.00027 1.27369 D44 -0.69690 0.00000 0.00000 -0.00029 -0.00029 -0.69719 D45 -3.13207 0.00000 0.00000 -0.00034 -0.00034 -3.13241 D46 1.18026 0.00000 0.00000 -0.00036 -0.00036 1.17990 D47 -0.04373 0.00000 0.00000 0.00012 0.00012 -0.04361 D48 2.99570 0.00000 0.00000 0.00000 0.00000 2.99570 D49 -3.02188 0.00000 0.00000 0.00007 0.00007 -3.02181 D50 0.01754 0.00000 0.00000 -0.00004 -0.00004 0.01750 D51 -0.24477 0.00000 0.00000 -0.00011 -0.00011 -0.24487 D52 2.99911 0.00000 0.00000 0.00001 0.00001 2.99911 D53 -3.04787 0.00000 0.00000 0.00003 0.00003 -3.04784 D54 0.19600 0.00000 0.00000 0.00014 0.00014 0.19614 D55 1.26653 0.00000 0.00000 0.00024 0.00024 1.26677 D56 -1.77278 0.00000 0.00000 0.00035 0.00035 -1.77243 D57 1.61581 0.00000 0.00000 0.00020 0.00020 1.61600 D58 -1.42351 0.00000 0.00000 0.00031 0.00031 -1.42320 D59 -1.28501 0.00000 0.00000 -0.00032 -0.00032 -1.28533 D60 0.65077 0.00000 0.00000 -0.00027 -0.00027 0.65050 D61 0.87858 0.00000 0.00000 -0.00026 -0.00026 0.87832 D62 2.81437 0.00000 0.00000 -0.00021 -0.00021 2.81415 D63 3.12670 0.00000 0.00000 -0.00033 -0.00033 3.12637 D64 -1.22070 0.00001 0.00000 -0.00028 -0.00028 -1.22098 D65 -3.10157 0.00000 0.00000 0.00036 0.00036 -3.10121 D66 -1.24912 0.00000 0.00000 0.00023 0.00023 -1.24889 D67 1.89083 0.00000 0.00000 0.00016 0.00016 1.89099 D68 -1.02191 0.00000 0.00000 0.00031 0.00031 -1.02160 D69 0.83054 0.00000 0.00000 0.00018 0.00018 0.83072 D70 -2.31269 0.00000 0.00000 0.00011 0.00011 -2.31258 D71 1.16324 0.00001 0.00000 0.00032 0.00032 1.16355 D72 3.01569 0.00000 0.00000 0.00018 0.00018 3.01588 D73 -0.12754 0.00000 0.00000 0.00011 0.00011 -0.12743 D74 2.44878 0.00000 0.00000 -0.00025 -0.00025 2.44853 D75 2.12527 0.00000 0.00000 -0.00021 -0.00021 2.12507 D76 0.66573 0.00000 0.00000 -0.00002 -0.00002 0.66571 D77 -1.90825 0.00000 0.00000 -0.00019 -0.00019 -1.90845 D78 0.36984 0.00000 0.00000 -0.00026 -0.00026 0.36958 D79 0.04633 0.00000 0.00000 -0.00021 -0.00021 0.04612 D80 -1.41322 0.00000 0.00000 -0.00002 -0.00002 -1.41324 D81 2.29599 0.00000 0.00000 -0.00019 -0.00019 2.29579 D82 -1.79723 -0.00001 0.00000 -0.00027 -0.00027 -1.79751 D83 -2.12075 0.00000 0.00000 -0.00022 -0.00022 -2.12097 D84 2.70289 0.00000 0.00000 -0.00003 -0.00003 2.70286 D85 0.12891 0.00000 0.00000 -0.00021 -0.00021 0.12870 D86 -3.10772 0.00000 0.00000 0.00004 0.00004 -3.10768 D87 0.07985 0.00000 0.00000 0.00002 0.00002 0.07987 D88 0.03219 0.00000 0.00000 -0.00003 -0.00003 0.03216 D89 -3.06342 0.00000 0.00000 -0.00005 -0.00005 -3.06347 D90 0.69392 0.00000 0.00000 0.00032 0.00032 0.69424 D91 -1.10178 0.00000 0.00000 0.00031 0.00031 -1.10148 D92 2.34168 0.00000 0.00000 0.00064 0.00064 2.34233 D93 1.80172 0.00000 0.00000 -0.00015 -0.00015 1.80157 D94 0.00601 0.00000 0.00000 -0.00016 -0.00016 0.00585 D95 -2.83370 0.00000 0.00000 0.00017 0.00017 -2.83353 D96 -1.29454 0.00000 0.00000 -0.00017 -0.00017 -1.29471 D97 -3.09025 0.00000 0.00000 -0.00018 -0.00018 -3.09043 D98 0.35322 0.00000 0.00000 0.00015 0.00015 0.35337 D99 0.02561 0.00000 0.00000 0.00026 0.00026 0.02587 D100 1.84760 0.00000 0.00000 0.00026 0.00026 1.84786 D101 -1.59905 0.00000 0.00000 -0.00008 -0.00008 -1.59913 D102 -0.11510 0.00000 0.00000 0.00043 0.00043 -0.11467 D103 1.70689 0.00000 0.00000 0.00043 0.00043 1.70732 D104 -1.73976 0.00000 0.00000 0.00009 0.00009 -1.73967 D105 -1.90962 0.00000 0.00000 0.00023 0.00023 -1.90939 D106 -0.08763 0.00000 0.00000 0.00023 0.00023 -0.08740 D107 2.74891 0.00000 0.00000 -0.00012 -0.00012 2.74879 D108 1.81442 0.00000 0.00000 0.00006 0.00006 1.81448 D109 -2.64677 0.00000 0.00000 0.00006 0.00006 -2.64672 D110 0.18976 0.00000 0.00000 -0.00028 -0.00028 0.18948 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-4.365964D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1117 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5114 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5024 -DE/DX = 0.0 ! ! R5 R(3,15) 2.447 -DE/DX = 0.0 ! ! R6 R(3,17) 2.5607 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4097 -DE/DX = 0.0 ! ! R9 R(4,19) 2.1864 -DE/DX = 0.0 ! ! R10 R(4,20) 2.4886 -DE/DX = 0.0 ! ! R11 R(5,19) 2.6328 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0944 -DE/DX = 0.0 ! ! R13 R(6,10) 1.4207 -DE/DX = 0.0 ! ! R14 R(8,9) 1.095 -DE/DX = 0.0 ! ! R15 R(8,10) 1.4004 -DE/DX = 0.0 ! ! R16 R(8,21) 2.4471 -DE/DX = 0.0 ! ! R17 R(8,22) 2.6381 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0947 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1088 -DE/DX = 0.0 ! ! R20 R(12,14) 1.1057 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5096 -DE/DX = 0.0 ! ! R22 R(12,19) 1.5239 -DE/DX = 0.0 ! ! R23 R(15,16) 1.094 -DE/DX = 0.0 ! ! R24 R(15,17) 1.3676 -DE/DX = 0.0 ! ! R25 R(17,18) 1.095 -DE/DX = 0.0 ! ! R26 R(17,21) 1.4637 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0927 -DE/DX = 0.0 ! ! R28 R(19,21) 1.4154 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0241 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4771 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8949 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.281 -DE/DX = 0.0 ! ! A5 A(3,1,8) 115.3532 -DE/DX = 0.0 ! ! A6 A(4,1,8) 101.2632 -DE/DX = 0.0 ! ! A7 A(1,3,15) 132.6528 -DE/DX = 0.0 ! ! A8 A(1,3,17) 111.0951 -DE/DX = 0.0 ! ! A9 A(1,4,5) 122.9727 -DE/DX = 0.0 ! ! A10 A(1,4,6) 106.868 -DE/DX = 0.0 ! ! A11 A(1,4,19) 91.6733 -DE/DX = 0.0 ! ! A12 A(1,4,20) 116.6648 -DE/DX = 0.0 ! ! A13 A(5,4,6) 123.9021 -DE/DX = 0.0 ! ! A14 A(5,4,20) 92.3177 -DE/DX = 0.0 ! ! A15 A(6,4,19) 101.1269 -DE/DX = 0.0 ! ! A16 A(6,4,20) 86.4889 -DE/DX = 0.0 ! ! A17 A(4,6,7) 125.3826 -DE/DX = 0.0 ! ! A18 A(4,6,10) 108.5549 -DE/DX = 0.0 ! ! A19 A(7,6,10) 125.3349 -DE/DX = 0.0 ! ! A20 A(1,8,9) 124.047 -DE/DX = 0.0 ! ! A21 A(1,8,10) 107.5796 -DE/DX = 0.0 ! ! A22 A(1,8,21) 85.0762 -DE/DX = 0.0 ! ! A23 A(1,8,22) 108.2988 -DE/DX = 0.0 ! ! A24 A(9,8,10) 125.2604 -DE/DX = 0.0 ! ! A25 A(9,8,21) 104.9956 -DE/DX = 0.0 ! ! A26 A(9,8,22) 97.1519 -DE/DX = 0.0 ! ! A27 A(10,8,21) 95.5879 -DE/DX = 0.0 ! ! A28 A(10,8,22) 81.5156 -DE/DX = 0.0 ! ! A29 A(6,10,8) 109.1695 -DE/DX = 0.0 ! ! A30 A(6,10,11) 125.2292 -DE/DX = 0.0 ! ! A31 A(8,10,11) 125.3183 -DE/DX = 0.0 ! ! A32 A(13,12,14) 106.652 -DE/DX = 0.0 ! ! A33 A(13,12,15) 109.8742 -DE/DX = 0.0 ! ! A34 A(13,12,19) 108.3462 -DE/DX = 0.0 ! ! A35 A(14,12,15) 113.2743 -DE/DX = 0.0 ! ! A36 A(14,12,19) 114.8782 -DE/DX = 0.0 ! ! A37 A(15,12,19) 103.7208 -DE/DX = 0.0 ! ! A38 A(3,15,12) 79.2485 -DE/DX = 0.0 ! ! A39 A(3,15,16) 109.3117 -DE/DX = 0.0 ! ! A40 A(12,15,16) 124.3945 -DE/DX = 0.0 ! ! A41 A(12,15,17) 109.352 -DE/DX = 0.0 ! ! A42 A(16,15,17) 126.2534 -DE/DX = 0.0 ! ! A43 A(3,17,18) 115.7211 -DE/DX = 0.0 ! ! A44 A(3,17,21) 79.2815 -DE/DX = 0.0 ! ! A45 A(15,17,18) 125.5189 -DE/DX = 0.0 ! ! A46 A(15,17,21) 110.0783 -DE/DX = 0.0 ! ! A47 A(18,17,21) 124.3467 -DE/DX = 0.0 ! ! A48 A(4,19,12) 104.8228 -DE/DX = 0.0 ! ! A49 A(4,19,21) 104.063 -DE/DX = 0.0 ! ! A50 A(5,19,12) 89.2054 -DE/DX = 0.0 ! ! A51 A(5,19,20) 84.9143 -DE/DX = 0.0 ! ! A52 A(5,19,21) 127.0507 -DE/DX = 0.0 ! ! A53 A(12,19,20) 120.4704 -DE/DX = 0.0 ! ! A54 A(12,19,21) 107.6418 -DE/DX = 0.0 ! ! A55 A(20,19,21) 122.6071 -DE/DX = 0.0 ! ! A56 A(8,21,17) 100.6928 -DE/DX = 0.0 ! ! A57 A(8,21,19) 98.5358 -DE/DX = 0.0 ! ! A58 A(17,21,19) 108.6216 -DE/DX = 0.0 ! ! A59 A(17,21,22) 124.0048 -DE/DX = 0.0 ! ! A60 A(19,21,22) 124.8538 -DE/DX = 0.0 ! ! D1 D(2,1,3,15) 174.9098 -DE/DX = 0.0 ! ! D2 D(2,1,3,17) -157.4605 -DE/DX = 0.0 ! ! D3 D(4,1,3,15) 54.0518 -DE/DX = 0.0 ! ! D4 D(4,1,3,17) 81.6815 -DE/DX = 0.0 ! ! D5 D(8,1,3,15) -64.31 -DE/DX = 0.0 ! ! D6 D(8,1,3,17) -36.6803 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -64.9205 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 88.1368 -DE/DX = 0.0 ! ! D9 D(2,1,4,19) -169.7055 -DE/DX = 0.0 ! ! D10 D(2,1,4,20) -177.2369 -DE/DX = 0.0 ! ! D11 D(3,1,4,5) 56.2288 -DE/DX = 0.0 ! ! D12 D(3,1,4,6) -150.7138 -DE/DX = 0.0 ! ! D13 D(3,1,4,19) -48.5561 -DE/DX = 0.0 ! ! D14 D(3,1,4,20) -56.0875 -DE/DX = 0.0 ! ! D15 D(8,1,4,5) -177.9481 -DE/DX = 0.0 ! ! D16 D(8,1,4,6) -24.8907 -DE/DX = 0.0 ! ! D17 D(8,1,4,19) 77.267 -DE/DX = 0.0 ! ! D18 D(8,1,4,20) 69.7356 -DE/DX = 0.0 ! ! D19 D(2,1,8,9) 71.6753 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) -89.2236 -DE/DX = 0.0 ! ! D21 D(2,1,8,21) 176.4621 -DE/DX = 0.0 ! ! D22 D(2,1,8,22) -175.8849 -DE/DX = 0.0 ! ! D23 D(3,1,8,9) -49.175 -DE/DX = 0.0 ! ! D24 D(3,1,8,10) 149.9261 -DE/DX = 0.0 ! ! D25 D(3,1,8,21) 55.6117 -DE/DX = 0.0 ! ! D26 D(3,1,8,22) 63.2647 -DE/DX = 0.0 ! ! D27 D(4,1,8,9) -175.613 -DE/DX = 0.0 ! ! D28 D(4,1,8,10) 23.4881 -DE/DX = 0.0 ! ! D29 D(4,1,8,21) -70.8262 -DE/DX = 0.0 ! ! D30 D(4,1,8,22) -63.1732 -DE/DX = 0.0 ! ! D31 D(1,3,15,12) -56.743 -DE/DX = 0.0 ! ! D32 D(1,3,15,16) -179.6122 -DE/DX = 0.0 ! ! D33 D(1,3,17,18) 100.0291 -DE/DX = 0.0 ! ! D34 D(1,3,17,21) -23.0767 -DE/DX = 0.0 ! ! D35 D(1,4,6,7) -171.5251 -DE/DX = 0.0 ! ! D36 D(1,4,6,10) 17.8449 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) -18.7818 -DE/DX = 0.0 ! ! D38 D(5,4,6,10) 170.5882 -DE/DX = 0.0 ! ! D39 D(19,4,6,7) 93.269 -DE/DX = 0.0 ! ! D40 D(19,4,6,10) -77.361 -DE/DX = 0.0 ! ! D41 D(20,4,6,7) 71.6526 -DE/DX = 0.0 ! ! D42 D(20,4,6,10) -98.9774 -DE/DX = 0.0 ! ! D43 D(1,4,19,12) 72.9922 -DE/DX = 0.0 ! ! D44 D(1,4,19,21) -39.9297 -DE/DX = 0.0 ! ! D45 D(6,4,19,12) -179.4542 -DE/DX = 0.0 ! ! D46 D(6,4,19,21) 67.624 -DE/DX = 0.0 ! ! D47 D(4,6,10,8) -2.5056 -DE/DX = 0.0 ! ! D48 D(4,6,10,11) 171.6407 -DE/DX = 0.0 ! ! D49 D(7,6,10,8) -173.1412 -DE/DX = 0.0 ! ! D50 D(7,6,10,11) 1.0051 -DE/DX = 0.0 ! ! D51 D(1,8,10,6) -14.024 -DE/DX = 0.0 ! ! D52 D(1,8,10,11) 171.8362 -DE/DX = 0.0 ! ! D53 D(9,8,10,6) -174.63 -DE/DX = 0.0 ! ! D54 D(9,8,10,11) 11.2301 -DE/DX = 0.0 ! ! D55 D(21,8,10,6) 72.5668 -DE/DX = 0.0 ! ! D56 D(21,8,10,11) -101.573 -DE/DX = 0.0 ! ! D57 D(22,8,10,6) 92.5788 -DE/DX = 0.0 ! ! D58 D(22,8,10,11) -81.561 -DE/DX = 0.0 ! ! D59 D(1,8,21,17) -73.6258 -DE/DX = 0.0 ! ! D60 D(1,8,21,19) 37.2866 -DE/DX = 0.0 ! ! D61 D(9,8,21,17) 50.3389 -DE/DX = 0.0 ! ! D62 D(9,8,21,19) 161.2513 -DE/DX = 0.0 ! ! D63 D(10,8,21,17) 179.1466 -DE/DX = 0.0 ! ! D64 D(10,8,21,19) -69.9411 -DE/DX = 0.0 ! ! D65 D(13,12,15,3) -177.7071 -DE/DX = 0.0 ! ! D66 D(13,12,15,16) -71.5693 -DE/DX = 0.0 ! ! D67 D(13,12,15,17) 108.3369 -DE/DX = 0.0 ! ! D68 D(14,12,15,3) -58.5513 -DE/DX = 0.0 ! ! D69 D(14,12,15,16) 47.5865 -DE/DX = 0.0 ! ! D70 D(14,12,15,17) -132.5073 -DE/DX = 0.0 ! ! D71 D(19,12,15,3) 66.6486 -DE/DX = 0.0 ! ! D72 D(19,12,15,16) 172.7865 -DE/DX = 0.0 ! ! D73 D(19,12,15,17) -7.3074 -DE/DX = 0.0 ! ! D74 D(13,12,19,4) 140.305 -DE/DX = 0.0 ! ! D75 D(13,12,19,5) 121.7692 -DE/DX = 0.0 ! ! D76 D(13,12,19,20) 38.1434 -DE/DX = 0.0 ! ! D77 D(13,12,19,21) -109.3349 -DE/DX = 0.0 ! ! D78 D(14,12,19,4) 21.1903 -DE/DX = 0.0 ! ! D79 D(14,12,19,5) 2.6545 -DE/DX = 0.0 ! ! D80 D(14,12,19,20) -80.9714 -DE/DX = 0.0 ! ! D81 D(14,12,19,21) 131.5503 -DE/DX = 0.0 ! ! D82 D(15,12,19,4) -102.974 -DE/DX = 0.0 ! ! D83 D(15,12,19,5) -121.5098 -DE/DX = 0.0 ! ! D84 D(15,12,19,20) 154.8644 -DE/DX = 0.0 ! ! D85 D(15,12,19,21) 7.3861 -DE/DX = 0.0 ! ! D86 D(12,15,17,18) -178.0594 -DE/DX = 0.0 ! ! D87 D(12,15,17,21) 4.5753 -DE/DX = 0.0 ! ! D88 D(16,15,17,18) 1.8445 -DE/DX = 0.0 ! ! D89 D(16,15,17,21) -175.5208 -DE/DX = 0.0 ! ! D90 D(3,17,21,8) 39.7589 -DE/DX = 0.0 ! ! D91 D(3,17,21,19) -63.1276 -DE/DX = 0.0 ! ! D92 D(3,17,21,22) 134.1686 -DE/DX = 0.0 ! ! D93 D(15,17,21,8) 103.231 -DE/DX = 0.0 ! ! D94 D(15,17,21,19) 0.3446 -DE/DX = 0.0 ! ! D95 D(15,17,21,22) -162.3592 -DE/DX = 0.0 ! ! D96 D(18,17,21,8) -74.1717 -DE/DX = 0.0 ! ! D97 D(18,17,21,19) -177.0581 -DE/DX = 0.0 ! ! D98 D(18,17,21,22) 20.2381 -DE/DX = 0.0 ! ! D99 D(4,19,21,8) 1.4672 -DE/DX = 0.0 ! ! D100 D(4,19,21,17) 105.8595 -DE/DX = 0.0 ! ! D101 D(4,19,21,22) -91.619 -DE/DX = 0.0 ! ! D102 D(5,19,21,8) -6.5949 -DE/DX = 0.0 ! ! D103 D(5,19,21,17) 97.7974 -DE/DX = 0.0 ! ! D104 D(5,19,21,22) -99.6811 -DE/DX = 0.0 ! ! D105 D(12,19,21,8) -109.413 -DE/DX = 0.0 ! ! D106 D(12,19,21,17) -5.0207 -DE/DX = 0.0 ! ! D107 D(12,19,21,22) 157.5009 -DE/DX = 0.0 ! ! D108 D(20,19,21,8) 103.9587 -DE/DX = 0.0 ! ! D109 D(20,19,21,17) -151.649 -DE/DX = 0.0 ! ! D110 D(20,19,21,22) 10.8726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769952 0.084076 1.304439 2 1 0 -1.421023 0.041824 2.204552 3 1 0 0.270932 0.211644 1.642287 4 6 0 -1.058839 -1.147355 0.477051 5 1 0 -0.841457 -2.164007 0.824484 6 6 0 -2.128510 -0.821671 -0.381432 7 1 0 -2.668140 -1.529549 -1.018210 8 6 0 -1.292693 1.169753 0.407143 9 1 0 -1.204589 2.239506 0.623692 10 6 0 -2.241929 0.593070 -0.445783 11 1 0 -2.895034 1.143730 -1.130334 12 6 0 1.874631 -1.098964 0.030196 13 1 0 2.616420 -1.613675 -0.613475 14 1 0 1.672007 -1.773921 0.882238 15 6 0 2.407971 0.249122 0.450875 16 1 0 3.220044 0.395710 1.169057 17 6 0 1.720808 1.233040 -0.204809 18 1 0 1.912010 2.307838 -0.119219 19 6 0 0.657249 -0.756724 -0.820150 20 1 0 0.301774 -1.452348 -1.584248 21 6 0 0.640264 0.647199 -0.999545 22 1 0 0.131061 1.165882 -1.813826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111702 0.000000 3 H 1.101750 1.791003 0.000000 4 C 1.511440 2.128282 2.230010 0.000000 5 H 2.299858 2.665741 2.747713 1.096150 0.000000 6 C 2.346960 2.816643 3.304618 1.409702 2.216439 7 H 3.406112 3.796144 4.329912 2.229737 2.671110 8 C 1.502363 2.125881 2.210990 2.329928 3.389947 9 H 2.301783 2.715836 2.706829 3.393166 4.423020 10 C 2.342877 2.828787 3.289376 2.297914 3.343109 11 H 3.401023 3.808985 4.310400 3.347293 4.356560 12 C 3.164981 4.109813 2.624573 2.967705 3.023631 13 H 4.245970 5.194506 3.731161 3.861894 3.785168 14 H 3.097349 3.822601 2.546204 2.830950 2.544210 15 C 3.294694 4.216581 2.446999 3.737594 4.064672 16 H 4.004436 4.768332 2.992505 4.600952 4.813177 17 C 3.130788 4.134625 2.560694 3.722587 4.377736 18 H 3.763620 4.652294 3.192189 4.595633 5.335686 19 C 2.694017 3.755758 2.674056 2.186386 2.632752 20 H 3.442922 4.422170 3.630475 2.488623 2.759606 21 C 2.759376 3.857670 2.702848 2.878838 3.664076 22 H 3.421360 4.451947 3.588154 3.466272 4.358282 6 7 8 9 10 6 C 0.000000 7 H 1.094430 0.000000 8 C 2.299176 3.348091 0.000000 9 H 3.351822 4.363897 1.095001 0.000000 10 C 1.420739 2.239384 1.400391 2.220496 0.000000 11 H 2.238574 2.685233 2.220813 2.671130 1.094706 12 C 4.033791 4.682021 3.914219 4.580307 4.476115 13 H 4.816168 5.300703 4.906148 5.565760 5.338670 14 H 4.116743 4.744290 4.204804 4.944617 4.762897 15 C 4.734870 5.575731 3.813710 4.128206 4.748039 16 H 5.700269 6.569738 4.641599 4.824352 5.699106 17 C 4.366954 5.249417 3.075659 3.202708 4.021308 18 H 5.117459 6.042474 3.441281 3.204649 4.505805 19 C 2.820842 3.419751 3.003304 3.811629 3.219834 20 H 2.784026 3.024359 3.658330 4.557841 3.456916 21 C 3.194644 3.960317 2.447070 2.928108 2.935408 22 H 3.332833 3.966595 2.638141 2.979618 2.798345 11 12 13 14 15 11 H 0.000000 12 C 5.396870 0.000000 13 H 6.184379 1.108823 0.000000 14 H 5.781089 1.105712 1.776162 0.000000 15 C 5.605569 1.509556 2.155528 2.195546 0.000000 16 H 6.575782 2.311102 2.753073 2.680668 1.093954 17 C 4.708564 2.348858 3.012127 3.197791 1.367555 18 H 5.048284 3.410281 4.014815 4.209664 2.193010 19 C 4.040626 1.523888 2.148355 2.227677 2.385845 20 H 4.143095 2.281488 2.515156 2.839806 3.387151 21 C 3.572391 2.373418 3.027506 3.235339 2.320985 22 H 3.102402 3.401467 3.917114 4.276180 3.339706 16 17 18 19 20 16 H 0.000000 17 C 2.199167 0.000000 18 H 2.650818 1.095022 0.000000 19 C 3.442813 2.338581 3.384858 0.000000 20 H 4.417273 3.335838 4.344901 1.092749 0.000000 21 C 3.379548 1.463691 2.269368 1.415440 2.205572 22 H 4.362633 2.262906 2.710634 2.227258 2.633813 21 22 21 C 0.000000 22 H 1.091500 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760601 0.070351 1.310752 2 1 0 -1.407236 0.019337 2.213604 3 1 0 0.283949 0.175312 1.645046 4 6 0 -1.072646 -1.139310 0.459988 5 1 0 -0.868729 -2.166046 0.785219 6 6 0 -2.142017 -0.780013 -0.385359 7 1 0 -2.695804 -1.466455 -1.033351 8 6 0 -1.271843 1.181993 0.438985 9 1 0 -1.166384 2.245618 0.676909 10 6 0 -2.234400 0.637296 -0.420018 11 1 0 -2.882894 1.211668 -1.089296 12 6 0 1.858698 -1.125716 -0.002945 13 1 0 2.589043 -1.638126 -0.661367 14 1 0 1.650624 -1.814963 0.836247 15 6 0 2.414672 0.205272 0.442164 16 1 0 3.232836 0.324846 1.158436 17 6 0 1.738831 1.212677 -0.189169 18 1 0 1.946724 2.282497 -0.082675 19 6 0 0.641931 -0.747821 -0.838952 20 1 0 0.271754 -1.422153 -1.615062 21 6 0 0.645168 0.659595 -0.989414 22 1 0 0.139354 1.202515 -1.789892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6619936 1.1798110 1.0641434 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.24447 -11.23828 -11.23551 -11.23487 -11.23302 Alpha occ. eigenvalues -- -11.23042 -11.22731 -11.22728 -11.22673 -11.22235 Alpha occ. eigenvalues -- -1.15409 -1.12351 -0.96107 -0.95037 -0.94435 Alpha occ. eigenvalues -- -0.93386 -0.75144 -0.74565 -0.71992 -0.71160 Alpha occ. eigenvalues -- -0.68315 -0.67545 -0.61846 -0.55641 -0.54213 Alpha occ. eigenvalues -- -0.53251 -0.51895 -0.51298 -0.50782 -0.50324 Alpha occ. eigenvalues -- -0.49135 -0.48433 -0.41955 -0.38087 -0.30698 Alpha occ. eigenvalues -- -0.25369 Alpha virt. eigenvalues -- 0.10964 0.14571 0.18400 0.20062 0.21589 Alpha virt. eigenvalues -- 0.21959 0.22592 0.23957 0.24183 0.24825 Alpha virt. eigenvalues -- 0.25685 0.27405 0.27743 0.28645 0.30303 Alpha virt. eigenvalues -- 0.33416 0.36718 0.37564 0.38541 0.40264 Alpha virt. eigenvalues -- 0.44345 0.45697 0.47326 0.48783 0.57530 Alpha virt. eigenvalues -- 0.58696 0.60742 0.61234 0.63518 0.66741 Alpha virt. eigenvalues -- 0.68347 0.68784 0.69862 0.71466 0.72074 Alpha virt. eigenvalues -- 0.72358 0.73603 0.74183 0.77149 0.78547 Alpha virt. eigenvalues -- 0.79359 0.81510 0.83399 0.84005 0.84505 Alpha virt. eigenvalues -- 0.85214 0.85929 0.88410 0.88748 0.89923 Alpha virt. eigenvalues -- 0.90999 0.91975 0.93415 0.94411 0.95476 Alpha virt. eigenvalues -- 0.95683 0.96600 0.98189 0.99659 1.00282 Alpha virt. eigenvalues -- 1.01482 1.02982 1.03466 1.08752 1.12880 Alpha virt. eigenvalues -- 1.13565 1.14400 1.15449 1.19093 1.21273 Alpha virt. eigenvalues -- 1.24818 1.25935 1.27004 1.27274 1.29821 Alpha virt. eigenvalues -- 1.31311 1.34262 1.35415 1.38031 1.42030 Alpha virt. eigenvalues -- 1.46891 1.49705 1.51645 1.53654 1.57638 Alpha virt. eigenvalues -- 1.61799 1.62203 1.63434 1.64987 1.69566 Alpha virt. eigenvalues -- 1.74333 1.76381 1.77182 1.78515 1.80575 Alpha virt. eigenvalues -- 1.81862 1.82339 1.85535 1.86054 1.88079 Alpha virt. eigenvalues -- 1.88868 1.90227 1.91218 1.92441 1.93425 Alpha virt. eigenvalues -- 1.95098 1.97747 1.98430 2.00375 2.00726 Alpha virt. eigenvalues -- 2.02126 2.03085 2.04180 2.05461 2.06378 Alpha virt. eigenvalues -- 2.07263 2.08602 2.09487 2.11488 2.12760 Alpha virt. eigenvalues -- 2.13727 2.13864 2.14446 2.15406 2.19149 Alpha virt. eigenvalues -- 2.22401 2.24181 2.26512 2.27412 2.27556 Alpha virt. eigenvalues -- 2.30261 2.32889 2.34148 2.35638 2.36686 Alpha virt. eigenvalues -- 2.38763 2.42298 2.42872 2.44777 2.45787 Alpha virt. eigenvalues -- 2.49670 2.51590 2.58030 2.60097 2.62480 Alpha virt. eigenvalues -- 2.65111 2.70804 2.74897 2.75410 2.77586 Alpha virt. eigenvalues -- 2.79011 2.82267 2.83271 2.87224 2.89297 Alpha virt. eigenvalues -- 2.90946 2.92694 2.96433 2.98789 3.00559 Alpha virt. eigenvalues -- 3.18385 3.23057 3.53625 3.60955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604217 0.386355 0.412541 0.407169 -0.026985 -0.089207 2 H 0.386355 0.614529 -0.031002 -0.018164 -0.000296 -0.002337 3 H 0.412541 -0.031002 0.614592 -0.019249 -0.001585 0.004739 4 C 0.407169 -0.018164 -0.019249 5.003326 0.417037 0.559162 5 H -0.026985 -0.000296 -0.001585 0.417037 0.610351 -0.026042 6 C -0.089207 -0.002337 0.004739 0.559162 -0.026042 4.812541 7 H 0.004875 -0.000156 -0.000111 -0.034564 -0.004181 0.427992 8 C 0.413524 -0.019699 -0.025907 -0.128961 0.004771 -0.072298 9 H -0.027908 0.000109 -0.001422 0.004047 -0.000161 0.005653 10 C -0.089174 -0.003142 0.004147 -0.070639 0.005497 0.502216 11 H 0.005131 -0.000151 -0.000146 0.005259 -0.000120 -0.037463 12 C -0.004764 -0.000241 -0.002711 -0.021592 -0.001983 0.001097 13 H 0.000192 0.000010 0.000471 0.002076 -0.000145 0.000055 14 H -0.000473 -0.000323 -0.000181 -0.005328 0.001553 0.000394 15 C -0.013809 -0.000740 0.005366 0.004017 -0.000024 0.000224 16 H -0.000102 0.000001 0.000135 0.000031 -0.000002 0.000006 17 C -0.015073 -0.000152 0.004543 0.001489 -0.000038 0.000927 18 H -0.000048 -0.000021 0.000361 -0.000076 0.000007 -0.000014 19 C -0.026559 0.005415 -0.014116 0.083842 -0.009549 -0.038370 20 H 0.001384 -0.000082 0.000416 -0.014482 -0.000760 -0.006742 21 C -0.019684 0.004617 -0.013944 -0.038365 0.001610 -0.032602 22 H 0.000257 -0.000054 0.000407 0.001361 -0.000066 0.000929 7 8 9 10 11 12 1 C 0.004875 0.413524 -0.027908 -0.089174 0.005131 -0.004764 2 H -0.000156 -0.019699 0.000109 -0.003142 -0.000151 -0.000241 3 H -0.000111 -0.025907 -0.001422 0.004147 -0.000146 -0.002711 4 C -0.034564 -0.128961 0.004047 -0.070639 0.005259 -0.021592 5 H -0.004181 0.004771 -0.000161 0.005497 -0.000120 -0.001983 6 C 0.427992 -0.072298 0.005653 0.502216 -0.037463 0.001097 7 H 0.622300 0.005246 -0.000119 -0.036466 -0.003835 -0.000046 8 C 0.005246 4.995871 0.422436 0.563924 -0.035473 0.002873 9 H -0.000119 0.422436 0.608137 -0.029172 -0.004304 -0.000002 10 C -0.036466 0.563924 -0.029172 4.765613 0.427891 0.000499 11 H -0.003835 -0.035473 -0.004304 0.427891 0.623376 0.000010 12 C -0.000046 0.002873 -0.000002 0.000499 0.000010 4.578809 13 H 0.000003 -0.000261 0.000003 -0.000050 -0.000001 0.391375 14 H 0.000000 0.000623 0.000001 0.000034 0.000000 0.399147 15 C 0.000004 -0.003531 0.000379 -0.000163 -0.000002 0.399383 16 H 0.000000 0.000004 -0.000001 0.000003 0.000000 -0.030212 17 C 0.000010 -0.017638 0.000857 -0.000049 -0.000066 -0.089987 18 H 0.000000 0.000178 0.000393 0.000102 -0.000001 0.005777 19 C -0.000592 -0.026978 0.000467 -0.021127 -0.000062 0.410194 20 H 0.000930 0.001368 -0.000023 0.000444 -0.000030 -0.027614 21 C -0.000237 0.068496 -0.005501 -0.014709 -0.000020 -0.087609 22 H -0.000019 -0.007593 -0.000034 -0.004692 0.000672 0.005158 13 14 15 16 17 18 1 C 0.000192 -0.000473 -0.013809 -0.000102 -0.015073 -0.000048 2 H 0.000010 -0.000323 -0.000740 0.000001 -0.000152 -0.000021 3 H 0.000471 -0.000181 0.005366 0.000135 0.004543 0.000361 4 C 0.002076 -0.005328 0.004017 0.000031 0.001489 -0.000076 5 H -0.000145 0.001553 -0.000024 -0.000002 -0.000038 0.000007 6 C 0.000055 0.000394 0.000224 0.000006 0.000927 -0.000014 7 H 0.000003 0.000000 0.000004 0.000000 0.000010 0.000000 8 C -0.000261 0.000623 -0.003531 0.000004 -0.017638 0.000178 9 H 0.000003 0.000001 0.000379 -0.000001 0.000857 0.000393 10 C -0.000050 0.000034 -0.000163 0.000003 -0.000049 0.000102 11 H -0.000001 0.000000 -0.000002 0.000000 -0.000066 -0.000001 12 C 0.391375 0.399147 0.399383 -0.030212 -0.089987 0.005777 13 H 0.615534 -0.028914 -0.018889 0.000371 -0.003202 -0.000238 14 H -0.028914 0.643292 -0.028906 -0.001108 0.002973 -0.000140 15 C -0.018889 -0.028906 4.954839 0.422969 0.625874 -0.033953 16 H 0.000371 -0.001108 0.422969 0.607135 -0.026538 -0.004417 17 C -0.003202 0.002973 0.625874 -0.026538 4.753083 0.426235 18 H -0.000238 -0.000140 -0.033953 -0.004417 0.426235 0.619189 19 C -0.020180 -0.028935 -0.102832 0.003607 -0.069615 0.004880 20 H -0.003649 0.000932 0.003392 -0.000113 0.004442 -0.000113 21 C 0.000024 0.003404 -0.078228 0.004742 0.417060 -0.038276 22 H -0.000091 -0.000184 0.004519 -0.000140 -0.034295 -0.002804 19 20 21 22 1 C -0.026559 0.001384 -0.019684 0.000257 2 H 0.005415 -0.000082 0.004617 -0.000054 3 H -0.014116 0.000416 -0.013944 0.000407 4 C 0.083842 -0.014482 -0.038365 0.001361 5 H -0.009549 -0.000760 0.001610 -0.000066 6 C -0.038370 -0.006742 -0.032602 0.000929 7 H -0.000592 0.000930 -0.000237 -0.000019 8 C -0.026978 0.001368 0.068496 -0.007593 9 H 0.000467 -0.000023 -0.005501 -0.000034 10 C -0.021127 0.000444 -0.014709 -0.004692 11 H -0.000062 -0.000030 -0.000020 0.000672 12 C 0.410194 -0.027614 -0.087609 0.005158 13 H -0.020180 -0.003649 0.000024 -0.000091 14 H -0.028935 0.000932 0.003404 -0.000184 15 C -0.102832 0.003392 -0.078228 0.004519 16 H 0.003607 -0.000113 0.004742 -0.000140 17 C -0.069615 0.004442 0.417060 -0.034295 18 H 0.004880 -0.000113 -0.038276 -0.002804 19 C 5.027757 0.423254 0.559896 -0.027598 20 H 0.423254 0.606798 -0.022210 -0.003987 21 C 0.559896 -0.022210 4.915898 0.429173 22 H -0.027598 -0.003987 0.429173 0.606823 Mulliken atomic charges: 1 1 C 0.078139 2 H 0.065525 3 H 0.062653 4 C -0.137398 5 H 0.031110 6 C -0.010859 7 H 0.018966 8 C -0.140975 9 H 0.026164 10 C -0.000986 11 H 0.019335 12 C 0.072438 13 H 0.065507 14 H 0.042137 15 C -0.139888 16 H 0.023627 17 C 0.019160 18 H 0.022978 19 C -0.132800 20 H 0.036448 21 C -0.053537 22 H 0.032257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206317 4 C -0.106288 6 C 0.008107 8 C -0.114811 10 C 0.018349 12 C 0.180082 15 C -0.116261 17 C 0.042138 19 C -0.096352 21 C -0.021280 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1272.1479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2587 Y= -0.2323 Z= 0.1357 Tot= 0.3732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7723 YY= -57.0503 ZZ= -60.9913 XY= -0.9386 XZ= 3.9220 YZ= 0.0295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1677 YY= 3.5543 ZZ= -0.3866 XY= -0.9386 XZ= 3.9220 YZ= 0.0295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6691 YYY= 2.6815 ZZZ= 1.3706 XYY= 1.1203 XXY= -1.3463 XXZ= -1.7661 XZZ= -3.1185 YZZ= -1.3434 YYZ= -1.6004 XYZ= 0.8635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1108.6559 YYYY= -395.3463 ZZZZ= -289.0273 XXXY= -10.4693 XXXZ= 49.3685 YYYX= 4.4659 YYYZ= 0.8059 ZZZX= 6.6237 ZZZY= -0.8258 XXYY= -243.0202 XXZZ= -223.7433 YYZZ= -113.9956 XXYZ= 5.3489 YYXZ= 4.9593 ZZXY= -2.9928 N-N= 5.114240600975D+02 E-N=-1.920104482924D+03 KE= 3.847776813327D+02 1\1\GINC-CX1-14-33-2\FTS\RMP2-FC\CC-pVDZ\C10H12\SCAN-USER-1\21-Mar-201 2\0\\# opt=(calcfc,ts,noeigen) freq mp2/cc-pvdz geom=connectivity\\cyc lopentadiene_dimer_exo\\0,1\C,-0.7699519094,0.0840760914,1.3044394244\ H,-1.4210232765,0.0418240995,2.2045520956\H,0.2709320583,0.2116436544, 1.642287088\C,-1.0588390811,-1.1473553439,0.4770512181\H,-0.8414569144 ,-2.1640066754,0.8244838939\C,-2.128510187,-0.8216713408,-0.3814321041 \H,-2.6681395411,-1.5295491259,-1.0182098654\C,-1.2926927839,1.1697530 007,0.4071429433\H,-1.2045887575,2.2395057121,0.6236922753\C,-2.241929 4484,0.5930703517,-0.4457833109\H,-2.895033761,1.1437301381,-1.1303338 161\C,1.874631305,-1.0989640958,0.0301955483\H,2.6164195367,-1.6136745 586,-0.6134748484\H,1.672006939,-1.7739209414,0.8822377641\C,2.4079711 104,0.2491222718,0.4508747694\H,3.2200435936,0.3957103572,1.1690570847 \C,1.7208083506,1.2330399997,-0.2048089581\H,1.9120099208,2.3078375438 ,-0.1192189642\C,0.6572492529,-0.7567239908,-0.8201499574\H,0.30177435 38,-1.4523476376,-1.5842482185\C,0.6402636221,0.647198845,-0.999544501 9\H,0.1310606172,1.1658816448,-1.81382556\\Version=EM64L-G09RevB.01\St ate=1-A\HF=-385.5432968\MP2=-386.9352288\RMSD=3.384e-09\RMSF=1.174e-05 \Dipole=0.0869328,-0.1056817,0.0466809\PG=C01 [X(C10H12)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 4 hours 18 minutes 16.1 seconds. File lengths (MBytes): RWF= 9865 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 15:55:36 2012. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/CC-pVDZ 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=16,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------------- cyclopentadiene_dimer_exo ------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.7699519094,0.0840760914,1.3044394244 H,0,-1.4210232765,0.0418240995,2.2045520956 H,0,0.2709320583,0.2116436544,1.642287088 C,0,-1.0588390811,-1.1473553439,0.4770512181 H,0,-0.8414569144,-2.1640066754,0.8244838939 C,0,-2.128510187,-0.8216713408,-0.3814321041 H,0,-2.6681395411,-1.5295491259,-1.0182098654 C,0,-1.2926927839,1.1697530007,0.4071429433 H,0,-1.2045887575,2.2395057121,0.6236922753 C,0,-2.2419294484,0.5930703517,-0.4457833109 H,0,-2.895033761,1.1437301381,-1.1303338161 C,0,1.874631305,-1.0989640958,0.0301955483 H,0,2.6164195367,-1.6136745586,-0.6134748484 H,0,1.672006939,-1.7739209414,0.8822377641 C,0,2.4079711104,0.2491222718,0.4508747694 H,0,3.2200435936,0.3957103572,1.1690570847 C,0,1.7208083506,1.2330399997,-0.2048089581 H,0,1.9120099208,2.3078375438,-0.1192189642 C,0,0.6572492529,-0.7567239908,-0.8201499574 H,0,0.3017743538,-1.4523476376,-1.5842482185 C,0,0.6402636221,0.647198845,-0.9995445019 H,0,0.1310606172,1.1658816448,-1.81382556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1117 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5114 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5024 calculate D2E/DX2 analytically ! ! R5 R(3,15) 2.447 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.5607 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4097 calculate D2E/DX2 analytically ! ! R9 R(4,19) 2.1864 calculate D2E/DX2 analytically ! ! R10 R(4,20) 2.4886 calculate D2E/DX2 analytically ! ! R11 R(5,19) 2.6328 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.4207 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.095 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.4004 calculate D2E/DX2 analytically ! ! R16 R(8,21) 2.4471 calculate D2E/DX2 analytically ! ! R17 R(8,22) 2.6381 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1088 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.5096 calculate D2E/DX2 analytically ! ! R22 R(12,19) 1.5239 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.094 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.3676 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.095 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.4637 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0927 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.4154 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0241 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.4771 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.8949 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 116.281 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 115.3532 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 101.2632 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 132.6528 calculate D2E/DX2 analytically ! ! A8 A(1,3,17) 111.0951 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.9727 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 106.868 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 91.6733 calculate D2E/DX2 analytically ! ! A12 A(1,4,20) 116.6648 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 123.9021 calculate D2E/DX2 analytically ! ! A14 A(5,4,20) 92.3177 calculate D2E/DX2 analytically ! ! A15 A(6,4,19) 101.1269 calculate D2E/DX2 analytically ! ! A16 A(6,4,20) 86.4889 calculate D2E/DX2 analytically ! ! A17 A(4,6,7) 125.3826 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 108.5549 calculate D2E/DX2 analytically ! ! A19 A(7,6,10) 125.3349 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 124.047 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 107.5796 calculate D2E/DX2 analytically ! ! A22 A(1,8,21) 85.0762 calculate D2E/DX2 analytically ! ! A23 A(1,8,22) 108.2988 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 125.2604 calculate D2E/DX2 analytically ! ! A25 A(9,8,21) 104.9956 calculate D2E/DX2 analytically ! ! A26 A(9,8,22) 97.1519 calculate D2E/DX2 analytically ! ! A27 A(10,8,21) 95.5879 calculate D2E/DX2 analytically ! ! A28 A(10,8,22) 81.5156 calculate D2E/DX2 analytically ! ! A29 A(6,10,8) 109.1695 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 125.2292 calculate D2E/DX2 analytically ! ! A31 A(8,10,11) 125.3183 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 106.652 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 109.8742 calculate D2E/DX2 analytically ! ! A34 A(13,12,19) 108.3462 calculate D2E/DX2 analytically ! ! A35 A(14,12,15) 113.2743 calculate D2E/DX2 analytically ! ! A36 A(14,12,19) 114.8782 calculate D2E/DX2 analytically ! ! A37 A(15,12,19) 103.7208 calculate D2E/DX2 analytically ! ! A38 A(3,15,12) 79.2485 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 109.3117 calculate D2E/DX2 analytically ! ! A40 A(12,15,16) 124.3945 calculate D2E/DX2 analytically ! ! A41 A(12,15,17) 109.352 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 126.2534 calculate D2E/DX2 analytically ! ! A43 A(3,17,18) 115.7211 calculate D2E/DX2 analytically ! ! A44 A(3,17,21) 79.2815 calculate D2E/DX2 analytically ! ! A45 A(15,17,18) 125.5189 calculate D2E/DX2 analytically ! ! A46 A(15,17,21) 110.0783 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 124.3467 calculate D2E/DX2 analytically ! ! A48 A(4,19,12) 104.8228 calculate D2E/DX2 analytically ! ! A49 A(4,19,21) 104.063 calculate D2E/DX2 analytically ! ! A50 A(5,19,12) 89.2054 calculate D2E/DX2 analytically ! ! A51 A(5,19,20) 84.9143 calculate D2E/DX2 analytically ! ! A52 A(5,19,21) 127.0507 calculate D2E/DX2 analytically ! ! A53 A(12,19,20) 120.4704 calculate D2E/DX2 analytically ! ! A54 A(12,19,21) 107.6418 calculate D2E/DX2 analytically ! ! A55 A(20,19,21) 122.6071 calculate D2E/DX2 analytically ! ! A56 A(8,21,17) 100.6928 calculate D2E/DX2 analytically ! ! A57 A(8,21,19) 98.5358 calculate D2E/DX2 analytically ! ! A58 A(17,21,19) 108.6216 calculate D2E/DX2 analytically ! ! A59 A(17,21,22) 124.0048 calculate D2E/DX2 analytically ! ! A60 A(19,21,22) 124.8538 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,15) 174.9098 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,17) -157.4605 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,15) 54.0518 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,17) 81.6815 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,15) -64.31 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,17) -36.6803 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -64.9205 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 88.1368 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,19) -169.7055 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,20) -177.2369 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,5) 56.2288 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,6) -150.7138 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,19) -48.5561 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,20) -56.0875 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,5) -177.9481 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,6) -24.8907 calculate D2E/DX2 analytically ! ! D17 D(8,1,4,19) 77.267 calculate D2E/DX2 analytically ! ! D18 D(8,1,4,20) 69.7356 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,9) 71.6753 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) -89.2236 calculate D2E/DX2 analytically ! ! D21 D(2,1,8,21) 176.4621 calculate D2E/DX2 analytically ! ! D22 D(2,1,8,22) -175.8849 calculate D2E/DX2 analytically ! ! D23 D(3,1,8,9) -49.175 calculate D2E/DX2 analytically ! ! D24 D(3,1,8,10) 149.9261 calculate D2E/DX2 analytically ! ! D25 D(3,1,8,21) 55.6117 calculate D2E/DX2 analytically ! ! D26 D(3,1,8,22) 63.2647 calculate D2E/DX2 analytically ! ! D27 D(4,1,8,9) -175.613 calculate D2E/DX2 analytically ! ! D28 D(4,1,8,10) 23.4881 calculate D2E/DX2 analytically ! ! D29 D(4,1,8,21) -70.8262 calculate D2E/DX2 analytically ! ! D30 D(4,1,8,22) -63.1732 calculate D2E/DX2 analytically ! ! D31 D(1,3,15,12) -56.743 calculate D2E/DX2 analytically ! ! D32 D(1,3,15,16) -179.6122 calculate D2E/DX2 analytically ! ! D33 D(1,3,17,18) 100.0291 calculate D2E/DX2 analytically ! ! D34 D(1,3,17,21) -23.0767 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,7) -171.5251 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,10) 17.8449 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) -18.7818 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,10) 170.5882 calculate D2E/DX2 analytically ! ! D39 D(19,4,6,7) 93.269 calculate D2E/DX2 analytically ! ! D40 D(19,4,6,10) -77.361 calculate D2E/DX2 analytically ! ! D41 D(20,4,6,7) 71.6526 calculate D2E/DX2 analytically ! ! D42 D(20,4,6,10) -98.9774 calculate D2E/DX2 analytically ! ! D43 D(1,4,19,12) 72.9922 calculate D2E/DX2 analytically ! ! D44 D(1,4,19,21) -39.9297 calculate D2E/DX2 analytically ! ! D45 D(6,4,19,12) -179.4542 calculate D2E/DX2 analytically ! ! D46 D(6,4,19,21) 67.624 calculate D2E/DX2 analytically ! ! D47 D(4,6,10,8) -2.5056 calculate D2E/DX2 analytically ! ! D48 D(4,6,10,11) 171.6407 calculate D2E/DX2 analytically ! ! D49 D(7,6,10,8) -173.1412 calculate D2E/DX2 analytically ! ! D50 D(7,6,10,11) 1.0051 calculate D2E/DX2 analytically ! ! D51 D(1,8,10,6) -14.024 calculate D2E/DX2 analytically ! ! D52 D(1,8,10,11) 171.8362 calculate D2E/DX2 analytically ! ! D53 D(9,8,10,6) -174.63 calculate D2E/DX2 analytically ! ! D54 D(9,8,10,11) 11.2301 calculate D2E/DX2 analytically ! ! D55 D(21,8,10,6) 72.5668 calculate D2E/DX2 analytically ! ! D56 D(21,8,10,11) -101.573 calculate D2E/DX2 analytically ! ! D57 D(22,8,10,6) 92.5788 calculate D2E/DX2 analytically ! ! D58 D(22,8,10,11) -81.561 calculate D2E/DX2 analytically ! ! D59 D(1,8,21,17) -73.6258 calculate D2E/DX2 analytically ! ! D60 D(1,8,21,19) 37.2866 calculate D2E/DX2 analytically ! ! D61 D(9,8,21,17) 50.3389 calculate D2E/DX2 analytically ! ! D62 D(9,8,21,19) 161.2513 calculate D2E/DX2 analytically ! ! D63 D(10,8,21,17) 179.1466 calculate D2E/DX2 analytically ! ! D64 D(10,8,21,19) -69.9411 calculate D2E/DX2 analytically ! ! D65 D(13,12,15,3) -177.7071 calculate D2E/DX2 analytically ! ! D66 D(13,12,15,16) -71.5693 calculate D2E/DX2 analytically ! ! D67 D(13,12,15,17) 108.3369 calculate D2E/DX2 analytically ! ! D68 D(14,12,15,3) -58.5513 calculate D2E/DX2 analytically ! ! D69 D(14,12,15,16) 47.5865 calculate D2E/DX2 analytically ! ! D70 D(14,12,15,17) -132.5073 calculate D2E/DX2 analytically ! ! D71 D(19,12,15,3) 66.6486 calculate D2E/DX2 analytically ! ! D72 D(19,12,15,16) 172.7865 calculate D2E/DX2 analytically ! ! D73 D(19,12,15,17) -7.3074 calculate D2E/DX2 analytically ! ! D74 D(13,12,19,4) 140.305 calculate D2E/DX2 analytically ! ! D75 D(13,12,19,5) 121.7692 calculate D2E/DX2 analytically ! ! D76 D(13,12,19,20) 38.1434 calculate D2E/DX2 analytically ! ! D77 D(13,12,19,21) -109.3349 calculate D2E/DX2 analytically ! ! D78 D(14,12,19,4) 21.1903 calculate D2E/DX2 analytically ! ! D79 D(14,12,19,5) 2.6545 calculate D2E/DX2 analytically ! ! D80 D(14,12,19,20) -80.9714 calculate D2E/DX2 analytically ! ! D81 D(14,12,19,21) 131.5503 calculate D2E/DX2 analytically ! ! D82 D(15,12,19,4) -102.974 calculate D2E/DX2 analytically ! ! D83 D(15,12,19,5) -121.5098 calculate D2E/DX2 analytically ! ! D84 D(15,12,19,20) 154.8644 calculate D2E/DX2 analytically ! ! D85 D(15,12,19,21) 7.3861 calculate D2E/DX2 analytically ! ! D86 D(12,15,17,18) -178.0594 calculate D2E/DX2 analytically ! ! D87 D(12,15,17,21) 4.5753 calculate D2E/DX2 analytically ! ! D88 D(16,15,17,18) 1.8445 calculate D2E/DX2 analytically ! ! D89 D(16,15,17,21) -175.5208 calculate D2E/DX2 analytically ! ! D90 D(3,17,21,8) 39.7589 calculate D2E/DX2 analytically ! ! D91 D(3,17,21,19) -63.1276 calculate D2E/DX2 analytically ! ! D92 D(3,17,21,22) 134.1686 calculate D2E/DX2 analytically ! ! D93 D(15,17,21,8) 103.231 calculate D2E/DX2 analytically ! ! D94 D(15,17,21,19) 0.3446 calculate D2E/DX2 analytically ! ! D95 D(15,17,21,22) -162.3592 calculate D2E/DX2 analytically ! ! D96 D(18,17,21,8) -74.1717 calculate D2E/DX2 analytically ! ! D97 D(18,17,21,19) -177.0581 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,22) 20.2381 calculate D2E/DX2 analytically ! ! D99 D(4,19,21,8) 1.4672 calculate D2E/DX2 analytically ! ! D100 D(4,19,21,17) 105.8595 calculate D2E/DX2 analytically ! ! D101 D(4,19,21,22) -91.619 calculate D2E/DX2 analytically ! ! D102 D(5,19,21,8) -6.5949 calculate D2E/DX2 analytically ! ! D103 D(5,19,21,17) 97.7974 calculate D2E/DX2 analytically ! ! D104 D(5,19,21,22) -99.6811 calculate D2E/DX2 analytically ! ! D105 D(12,19,21,8) -109.413 calculate D2E/DX2 analytically ! ! D106 D(12,19,21,17) -5.0207 calculate D2E/DX2 analytically ! ! D107 D(12,19,21,22) 157.5009 calculate D2E/DX2 analytically ! ! D108 D(20,19,21,8) 103.9587 calculate D2E/DX2 analytically ! ! D109 D(20,19,21,17) -151.649 calculate D2E/DX2 analytically ! ! D110 D(20,19,21,22) 10.8726 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 -0.769952 0.084076 1.304439 2 1 0 -1.421023 0.041824 2.204552 3 1 0 0.270932 0.211644 1.642287 4 6 0 -1.058839 -1.147355 0.477051 5 1 0 -0.841457 -2.164007 0.824484 6 6 0 -2.128510 -0.821671 -0.381432 7 1 0 -2.668140 -1.529549 -1.018210 8 6 0 -1.292693 1.169753 0.407143 9 1 0 -1.204589 2.239506 0.623692 10 6 0 -2.241929 0.593070 -0.445783 11 1 0 -2.895034 1.143730 -1.130334 12 6 0 1.874631 -1.098964 0.030196 13 1 0 2.616420 -1.613675 -0.613475 14 1 0 1.672007 -1.773921 0.882238 15 6 0 2.407971 0.249122 0.450875 16 1 0 3.220044 0.395710 1.169057 17 6 0 1.720808 1.233040 -0.204809 18 1 0 1.912010 2.307838 -0.119219 19 6 0 0.657249 -0.756724 -0.820150 20 1 0 0.301774 -1.452348 -1.584248 21 6 0 0.640264 0.647199 -0.999545 22 1 0 0.131061 1.165882 -1.813826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111702 0.000000 3 H 1.101750 1.791003 0.000000 4 C 1.511440 2.128282 2.230010 0.000000 5 H 2.299858 2.665741 2.747713 1.096150 0.000000 6 C 2.346960 2.816643 3.304618 1.409702 2.216439 7 H 3.406112 3.796144 4.329912 2.229737 2.671110 8 C 1.502363 2.125881 2.210990 2.329928 3.389947 9 H 2.301783 2.715836 2.706829 3.393166 4.423020 10 C 2.342877 2.828787 3.289376 2.297914 3.343109 11 H 3.401023 3.808985 4.310400 3.347293 4.356560 12 C 3.164981 4.109813 2.624573 2.967705 3.023631 13 H 4.245970 5.194506 3.731161 3.861894 3.785168 14 H 3.097349 3.822601 2.546204 2.830950 2.544210 15 C 3.294694 4.216581 2.446999 3.737594 4.064672 16 H 4.004436 4.768332 2.992505 4.600952 4.813177 17 C 3.130788 4.134625 2.560694 3.722587 4.377736 18 H 3.763620 4.652294 3.192189 4.595633 5.335686 19 C 2.694017 3.755758 2.674056 2.186386 2.632752 20 H 3.442922 4.422170 3.630475 2.488623 2.759606 21 C 2.759376 3.857670 2.702848 2.878838 3.664076 22 H 3.421360 4.451947 3.588154 3.466272 4.358282 6 7 8 9 10 6 C 0.000000 7 H 1.094430 0.000000 8 C 2.299176 3.348091 0.000000 9 H 3.351822 4.363897 1.095001 0.000000 10 C 1.420739 2.239384 1.400391 2.220496 0.000000 11 H 2.238574 2.685233 2.220813 2.671130 1.094706 12 C 4.033791 4.682021 3.914219 4.580307 4.476115 13 H 4.816168 5.300703 4.906148 5.565760 5.338670 14 H 4.116743 4.744290 4.204804 4.944617 4.762897 15 C 4.734870 5.575731 3.813710 4.128206 4.748039 16 H 5.700269 6.569738 4.641599 4.824352 5.699106 17 C 4.366954 5.249417 3.075659 3.202708 4.021308 18 H 5.117459 6.042474 3.441281 3.204649 4.505805 19 C 2.820842 3.419751 3.003304 3.811629 3.219834 20 H 2.784026 3.024359 3.658330 4.557841 3.456916 21 C 3.194644 3.960317 2.447070 2.928108 2.935408 22 H 3.332833 3.966595 2.638141 2.979618 2.798345 11 12 13 14 15 11 H 0.000000 12 C 5.396870 0.000000 13 H 6.184379 1.108823 0.000000 14 H 5.781089 1.105712 1.776162 0.000000 15 C 5.605569 1.509556 2.155528 2.195546 0.000000 16 H 6.575782 2.311102 2.753073 2.680668 1.093954 17 C 4.708564 2.348858 3.012127 3.197791 1.367555 18 H 5.048284 3.410281 4.014815 4.209664 2.193010 19 C 4.040626 1.523888 2.148355 2.227677 2.385845 20 H 4.143095 2.281488 2.515156 2.839806 3.387151 21 C 3.572391 2.373418 3.027506 3.235339 2.320985 22 H 3.102402 3.401467 3.917114 4.276180 3.339706 16 17 18 19 20 16 H 0.000000 17 C 2.199167 0.000000 18 H 2.650818 1.095022 0.000000 19 C 3.442813 2.338581 3.384858 0.000000 20 H 4.417273 3.335838 4.344901 1.092749 0.000000 21 C 3.379548 1.463691 2.269368 1.415440 2.205572 22 H 4.362633 2.262906 2.710634 2.227258 2.633813 21 22 21 C 0.000000 22 H 1.091500 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760601 0.070351 1.310752 2 1 0 -1.407236 0.019337 2.213604 3 1 0 0.283949 0.175312 1.645046 4 6 0 -1.072646 -1.139310 0.459988 5 1 0 -0.868729 -2.166046 0.785219 6 6 0 -2.142017 -0.780013 -0.385359 7 1 0 -2.695804 -1.466455 -1.033351 8 6 0 -1.271843 1.181993 0.438985 9 1 0 -1.166384 2.245618 0.676909 10 6 0 -2.234400 0.637296 -0.420018 11 1 0 -2.882894 1.211668 -1.089296 12 6 0 1.858698 -1.125716 -0.002945 13 1 0 2.589043 -1.638126 -0.661367 14 1 0 1.650624 -1.814963 0.836247 15 6 0 2.414672 0.205272 0.442164 16 1 0 3.232836 0.324846 1.158436 17 6 0 1.738831 1.212677 -0.189169 18 1 0 1.946724 2.282497 -0.082675 19 6 0 0.641931 -0.747821 -0.838952 20 1 0 0.271754 -1.422153 -1.615062 21 6 0 0.645168 0.659595 -0.989414 22 1 0 0.139354 1.202515 -1.789892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6619936 1.1798110 1.0641434 Standard basis: CC-pVDZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 414 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 511.4240600975 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=250283270. SCF Done: E(RHF) = -385.543296755 A.U. after 1 cycles Convg = 0.5445D-09 -V/T = 2.0020 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 10 NFV= 0 NROrb= 190 NOA= 26 NOB= 26 NVA= 164 NVB= 164 Disk-based method using ON**2 memory for 26 occupieds at a time. Permanent disk used for amplitudes= 43277796 words. Estimated scratch disk usage= 470537920 words. Actual scratch disk usage= 421818560 words. JobTyp=1 Pass 1: I= 11 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7347447282D-01 E2= -0.1814628811D+00 alpha-beta T2 = 0.3916744838D+00 E2= -0.1029006281D+01 beta-beta T2 = 0.7347447282D-01 E2= -0.1814628811D+00 ANorm= 0.1240412605D+01 E2 = -0.1391932044D+01 EUMP2 = -0.38693522879826D+03 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=246254937. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 8.56D-15 1.45D-09 XBig12= 5.64D+01 5.35D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.56D-15 1.45D-09 XBig12= 4.24D+00 2.66D-01. 66 vectors produced by pass 2 Test12= 8.56D-15 1.45D-09 XBig12= 1.04D-01 6.37D-02. 66 vectors produced by pass 3 Test12= 8.56D-15 1.45D-09 XBig12= 1.28D-03 3.84D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.45D-09 XBig12= 1.33D-05 5.17D-04. 66 vectors produced by pass 5 Test12= 8.56D-15 1.45D-09 XBig12= 9.06D-08 2.84D-05. 66 vectors produced by pass 6 Test12= 8.56D-15 1.45D-09 XBig12= 4.54D-10 2.01D-06. 9 vectors produced by pass 7 Test12= 8.56D-15 1.45D-09 XBig12= 2.09D-12 1.31D-07. 3 vectors produced by pass 8 Test12= 8.56D-15 1.45D-09 XBig12= 1.01D-14 8.28D-09. Inverted reduced A of dimension 474 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. MDV= 917504000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 69714432 In DefCFB: NBatch= 1 ICI= 36 ICA=164 LFMax= 36 Large arrays: LIAPS= 991872000 LIARS= 130183200 words. Semi-Direct transformation. ModeAB= 4 MOrb= 36 LenV= 916257445 LASXX= 126108945 LTotXX= 126108945 LenRXX= 254233881 LTotAB= 128124936 MaxLAS= 157485600 LenRXY= 0 NonZer= 380342826 LenScr= 572751872 LnRSAI= 157485600 LnScr1= 237155328 LExtra= 0 Total= 1221626681 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 36. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7347447282D-01 E2= -0.1814628811D+00 alpha-beta T2 = 0.3916744838D+00 E2= -0.1029006281D+01 beta-beta T2 = 0.7347447282D-01 E2= -0.1814628811D+00 ANorm= 0.1754208328D+01 E2 = -0.1391932044D+01 EUMP2 = -0.38693522879826D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-03 Max=4.76D-02 LinEq1: Iter= 1 NonCon= 1 RMS=7.30D-04 Max=1.10D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=9.13D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=3.55D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.12D-05 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-05 Max=4.57D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.44D-06 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-06 Max=2.78D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.90D-07 Max=2.11D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-07 Max=4.29D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.96D-08 Max=2.60D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-08 Max=8.72D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-08 Max=2.72D-07 LinEq1: Iter= 13 NonCon= 1 RMS=4.96D-09 Max=9.21D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.85D-09 Max=4.10D-08 LinEq1: Iter= 15 NonCon= 1 RMS=6.05D-10 Max=9.99D-09 LinEq1: Iter= 16 NonCon= 1 RMS=2.11D-10 Max=4.96D-09 LinEq1: Iter= 17 NonCon= 0 RMS=6.72D-11 Max=8.07D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. R2 and R3 integrals will be kept in memory, NReq= 495563040. DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.24447 -11.23828 -11.23551 -11.23487 -11.23302 Alpha occ. eigenvalues -- -11.23042 -11.22731 -11.22728 -11.22673 -11.22235 Alpha occ. eigenvalues -- -1.15409 -1.12351 -0.96107 -0.95037 -0.94435 Alpha occ. eigenvalues -- -0.93386 -0.75144 -0.74565 -0.71992 -0.71160 Alpha occ. eigenvalues -- -0.68315 -0.67545 -0.61846 -0.55641 -0.54213 Alpha occ. eigenvalues -- -0.53251 -0.51895 -0.51298 -0.50782 -0.50324 Alpha occ. eigenvalues -- -0.49135 -0.48433 -0.41955 -0.38087 -0.30698 Alpha occ. eigenvalues -- -0.25369 Alpha virt. eigenvalues -- 0.10964 0.14571 0.18400 0.20062 0.21589 Alpha virt. eigenvalues -- 0.21959 0.22592 0.23957 0.24183 0.24825 Alpha virt. eigenvalues -- 0.25685 0.27405 0.27743 0.28645 0.30303 Alpha virt. eigenvalues -- 0.33416 0.36718 0.37564 0.38541 0.40264 Alpha virt. eigenvalues -- 0.44345 0.45697 0.47326 0.48783 0.57530 Alpha virt. eigenvalues -- 0.58696 0.60742 0.61234 0.63518 0.66741 Alpha virt. eigenvalues -- 0.68347 0.68784 0.69862 0.71466 0.72074 Alpha virt. eigenvalues -- 0.72358 0.73603 0.74183 0.77149 0.78547 Alpha virt. eigenvalues -- 0.79359 0.81510 0.83399 0.84005 0.84505 Alpha virt. eigenvalues -- 0.85214 0.85929 0.88410 0.88748 0.89923 Alpha virt. eigenvalues -- 0.90999 0.91975 0.93415 0.94411 0.95476 Alpha virt. eigenvalues -- 0.95683 0.96600 0.98189 0.99659 1.00282 Alpha virt. eigenvalues -- 1.01482 1.02982 1.03466 1.08752 1.12880 Alpha virt. eigenvalues -- 1.13565 1.14400 1.15449 1.19093 1.21273 Alpha virt. eigenvalues -- 1.24818 1.25935 1.27004 1.27274 1.29821 Alpha virt. eigenvalues -- 1.31311 1.34262 1.35415 1.38031 1.42030 Alpha virt. eigenvalues -- 1.46891 1.49705 1.51645 1.53654 1.57638 Alpha virt. eigenvalues -- 1.61799 1.62203 1.63434 1.64987 1.69566 Alpha virt. eigenvalues -- 1.74333 1.76381 1.77182 1.78515 1.80575 Alpha virt. eigenvalues -- 1.81862 1.82339 1.85535 1.86054 1.88079 Alpha virt. eigenvalues -- 1.88868 1.90227 1.91218 1.92441 1.93425 Alpha virt. eigenvalues -- 1.95098 1.97747 1.98430 2.00375 2.00726 Alpha virt. eigenvalues -- 2.02126 2.03085 2.04180 2.05461 2.06378 Alpha virt. eigenvalues -- 2.07263 2.08602 2.09487 2.11488 2.12760 Alpha virt. eigenvalues -- 2.13727 2.13864 2.14446 2.15406 2.19149 Alpha virt. eigenvalues -- 2.22401 2.24181 2.26512 2.27412 2.27556 Alpha virt. eigenvalues -- 2.30261 2.32889 2.34148 2.35638 2.36686 Alpha virt. eigenvalues -- 2.38763 2.42298 2.42872 2.44777 2.45787 Alpha virt. eigenvalues -- 2.49670 2.51590 2.58030 2.60097 2.62480 Alpha virt. eigenvalues -- 2.65111 2.70804 2.74897 2.75410 2.77586 Alpha virt. eigenvalues -- 2.79011 2.82267 2.83271 2.87224 2.89297 Alpha virt. eigenvalues -- 2.90946 2.92694 2.96433 2.98789 3.00559 Alpha virt. eigenvalues -- 3.18385 3.23057 3.53625 3.60955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.604217 0.386355 0.412541 0.407169 -0.026985 -0.089207 2 H 0.386355 0.614529 -0.031002 -0.018164 -0.000296 -0.002337 3 H 0.412541 -0.031002 0.614592 -0.019249 -0.001585 0.004739 4 C 0.407169 -0.018164 -0.019249 5.003326 0.417037 0.559162 5 H -0.026985 -0.000296 -0.001585 0.417037 0.610351 -0.026042 6 C -0.089207 -0.002337 0.004739 0.559162 -0.026042 4.812541 7 H 0.004875 -0.000156 -0.000111 -0.034564 -0.004181 0.427992 8 C 0.413524 -0.019699 -0.025907 -0.128961 0.004771 -0.072298 9 H -0.027908 0.000109 -0.001422 0.004047 -0.000161 0.005653 10 C -0.089174 -0.003142 0.004147 -0.070639 0.005497 0.502216 11 H 0.005131 -0.000151 -0.000146 0.005259 -0.000120 -0.037463 12 C -0.004764 -0.000241 -0.002711 -0.021592 -0.001983 0.001097 13 H 0.000192 0.000010 0.000471 0.002076 -0.000145 0.000055 14 H -0.000473 -0.000323 -0.000181 -0.005328 0.001553 0.000394 15 C -0.013809 -0.000740 0.005366 0.004017 -0.000024 0.000224 16 H -0.000102 0.000001 0.000135 0.000031 -0.000002 0.000006 17 C -0.015073 -0.000152 0.004543 0.001489 -0.000038 0.000927 18 H -0.000048 -0.000021 0.000361 -0.000076 0.000007 -0.000014 19 C -0.026559 0.005415 -0.014116 0.083842 -0.009549 -0.038370 20 H 0.001384 -0.000082 0.000416 -0.014482 -0.000760 -0.006742 21 C -0.019684 0.004617 -0.013944 -0.038365 0.001610 -0.032602 22 H 0.000257 -0.000054 0.000407 0.001361 -0.000066 0.000929 7 8 9 10 11 12 1 C 0.004875 0.413524 -0.027908 -0.089174 0.005131 -0.004764 2 H -0.000156 -0.019699 0.000109 -0.003142 -0.000151 -0.000241 3 H -0.000111 -0.025907 -0.001422 0.004147 -0.000146 -0.002711 4 C -0.034564 -0.128961 0.004047 -0.070639 0.005259 -0.021592 5 H -0.004181 0.004771 -0.000161 0.005497 -0.000120 -0.001983 6 C 0.427992 -0.072298 0.005653 0.502216 -0.037463 0.001097 7 H 0.622300 0.005246 -0.000119 -0.036466 -0.003835 -0.000046 8 C 0.005246 4.995871 0.422436 0.563924 -0.035473 0.002873 9 H -0.000119 0.422436 0.608137 -0.029172 -0.004304 -0.000002 10 C -0.036466 0.563924 -0.029172 4.765614 0.427891 0.000499 11 H -0.003835 -0.035473 -0.004304 0.427891 0.623376 0.000010 12 C -0.000046 0.002873 -0.000002 0.000499 0.000010 4.578809 13 H 0.000003 -0.000261 0.000003 -0.000050 -0.000001 0.391375 14 H 0.000000 0.000623 0.000001 0.000034 0.000000 0.399147 15 C 0.000004 -0.003531 0.000379 -0.000163 -0.000002 0.399383 16 H 0.000000 0.000004 -0.000001 0.000003 0.000000 -0.030212 17 C 0.000010 -0.017638 0.000857 -0.000049 -0.000066 -0.089987 18 H 0.000000 0.000178 0.000393 0.000102 -0.000001 0.005777 19 C -0.000592 -0.026978 0.000467 -0.021127 -0.000062 0.410194 20 H 0.000930 0.001368 -0.000023 0.000444 -0.000030 -0.027614 21 C -0.000237 0.068496 -0.005501 -0.014709 -0.000020 -0.087609 22 H -0.000019 -0.007593 -0.000034 -0.004692 0.000672 0.005158 13 14 15 16 17 18 1 C 0.000192 -0.000473 -0.013809 -0.000102 -0.015073 -0.000048 2 H 0.000010 -0.000323 -0.000740 0.000001 -0.000152 -0.000021 3 H 0.000471 -0.000181 0.005366 0.000135 0.004543 0.000361 4 C 0.002076 -0.005328 0.004017 0.000031 0.001489 -0.000076 5 H -0.000145 0.001553 -0.000024 -0.000002 -0.000038 0.000007 6 C 0.000055 0.000394 0.000224 0.000006 0.000927 -0.000014 7 H 0.000003 0.000000 0.000004 0.000000 0.000010 0.000000 8 C -0.000261 0.000623 -0.003531 0.000004 -0.017638 0.000178 9 H 0.000003 0.000001 0.000379 -0.000001 0.000857 0.000393 10 C -0.000050 0.000034 -0.000163 0.000003 -0.000049 0.000102 11 H -0.000001 0.000000 -0.000002 0.000000 -0.000066 -0.000001 12 C 0.391375 0.399147 0.399383 -0.030212 -0.089987 0.005777 13 H 0.615534 -0.028914 -0.018889 0.000371 -0.003202 -0.000238 14 H -0.028914 0.643292 -0.028906 -0.001108 0.002973 -0.000140 15 C -0.018889 -0.028906 4.954839 0.422969 0.625874 -0.033953 16 H 0.000371 -0.001108 0.422969 0.607135 -0.026538 -0.004417 17 C -0.003202 0.002973 0.625874 -0.026538 4.753083 0.426235 18 H -0.000238 -0.000140 -0.033953 -0.004417 0.426235 0.619189 19 C -0.020180 -0.028935 -0.102832 0.003607 -0.069615 0.004880 20 H -0.003649 0.000932 0.003392 -0.000113 0.004442 -0.000113 21 C 0.000024 0.003404 -0.078228 0.004742 0.417060 -0.038276 22 H -0.000091 -0.000184 0.004519 -0.000140 -0.034295 -0.002804 19 20 21 22 1 C -0.026559 0.001384 -0.019684 0.000257 2 H 0.005415 -0.000082 0.004617 -0.000054 3 H -0.014116 0.000416 -0.013944 0.000407 4 C 0.083842 -0.014482 -0.038365 0.001361 5 H -0.009549 -0.000760 0.001610 -0.000066 6 C -0.038370 -0.006742 -0.032602 0.000929 7 H -0.000592 0.000930 -0.000237 -0.000019 8 C -0.026978 0.001368 0.068496 -0.007593 9 H 0.000467 -0.000023 -0.005501 -0.000034 10 C -0.021127 0.000444 -0.014709 -0.004692 11 H -0.000062 -0.000030 -0.000020 0.000672 12 C 0.410194 -0.027614 -0.087609 0.005158 13 H -0.020180 -0.003649 0.000024 -0.000091 14 H -0.028935 0.000932 0.003404 -0.000184 15 C -0.102832 0.003392 -0.078228 0.004519 16 H 0.003607 -0.000113 0.004742 -0.000140 17 C -0.069615 0.004442 0.417060 -0.034295 18 H 0.004880 -0.000113 -0.038276 -0.002804 19 C 5.027757 0.423254 0.559896 -0.027598 20 H 0.423254 0.606798 -0.022210 -0.003987 21 C 0.559896 -0.022210 4.915898 0.429173 22 H -0.027598 -0.003987 0.429173 0.606823 Mulliken atomic charges: 1 1 C 0.078139 2 H 0.065525 3 H 0.062653 4 C -0.137398 5 H 0.031110 6 C -0.010860 7 H 0.018966 8 C -0.140975 9 H 0.026164 10 C -0.000986 11 H 0.019335 12 C 0.072438 13 H 0.065507 14 H 0.042137 15 C -0.139888 16 H 0.023627 17 C 0.019160 18 H 0.022978 19 C -0.132800 20 H 0.036448 21 C -0.053537 22 H 0.032257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206317 4 C -0.106288 6 C 0.008107 8 C -0.114811 10 C 0.018348 12 C 0.180082 15 C -0.116261 17 C 0.042138 19 C -0.096352 21 C -0.021280 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.084595 2 H 0.017399 3 H 0.051304 4 C 0.078830 5 H 0.008485 6 C -0.122104 7 H 0.051022 8 C 0.014681 9 H 0.024772 10 C -0.065028 11 H 0.045238 12 C 0.006267 13 H -0.003519 14 H 0.009480 15 C -0.095868 16 H 0.041918 17 C 0.016856 18 H 0.034656 19 C 0.009588 20 H -0.008803 21 C -0.042570 22 H 0.011992 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015892 2 H 0.000000 3 H 0.000000 4 C 0.087315 5 H 0.000000 6 C -0.071082 7 H 0.000000 8 C 0.039453 9 H 0.000000 10 C -0.019790 11 H 0.000000 12 C 0.012228 13 H 0.000000 14 H 0.000000 15 C -0.053950 16 H 0.000000 17 C 0.051512 18 H 0.000000 19 C 0.000785 20 H 0.000000 21 C -0.030578 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1272.1479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2587 Y= -0.2323 Z= 0.1357 Tot= 0.3732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7723 YY= -57.0503 ZZ= -60.9913 XY= -0.9386 XZ= 3.9220 YZ= 0.0295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1677 YY= 3.5543 ZZ= -0.3866 XY= -0.9386 XZ= 3.9220 YZ= 0.0295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6691 YYY= 2.6815 ZZZ= 1.3706 XYY= 1.1203 XXY= -1.3463 XXZ= -1.7661 XZZ= -3.1185 YZZ= -1.3434 YYZ= -1.6004 XYZ= 0.8635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1108.6559 YYYY= -395.3463 ZZZZ= -289.0273 XXXY= -10.4693 XXXZ= 49.3685 YYYX= 4.4659 YYYZ= 0.8059 ZZZX= 6.6237 ZZZY= -0.8258 XXYY= -243.0202 XXZZ= -223.7433 YYZZ= -113.9956 XXYZ= 5.3489 YYXZ= 4.9593 ZZXY= -2.9928 N-N= 5.114240600975D+02 E-N=-1.920104483153D+03 KE= 3.847776813837D+02 Exact polarizability: 133.000 -1.493 105.127 8.349 -0.618 84.654 Approx polarizability: 126.096 -1.321 113.265 7.755 -3.042 89.339 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 --- -380.1354 -0.4925 -0.0009 -0.0008 -0.0004 1.7830 Low frequencies --- 3.1506 116.8796 170.6141 ****** 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 -- -380.1354 116.8796 170.6141 Red. masses -- 8.8592 3.2702 3.9099 Frc consts -- 0.7543 0.0263 0.0671 IR Inten -- 2.0668 0.1411 0.5671 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.03 0.16 0.00 0.00 -0.03 0.01 2 1 -0.15 -0.09 -0.16 -0.04 0.15 0.00 -0.08 0.24 -0.04 3 1 -0.01 0.05 0.19 -0.04 0.26 0.00 -0.01 -0.17 0.06 4 6 0.41 0.07 -0.27 0.08 0.06 0.09 -0.17 -0.07 0.15 5 1 0.19 0.06 -0.11 0.18 0.11 0.17 -0.23 -0.07 0.20 6 6 0.05 0.03 -0.04 0.05 -0.10 0.06 -0.08 -0.02 0.08 7 1 0.03 0.02 -0.01 0.11 -0.21 0.12 -0.18 -0.01 0.16 8 6 0.25 -0.02 -0.17 -0.13 0.04 -0.09 0.25 -0.05 -0.18 9 1 0.13 -0.02 -0.10 -0.25 0.07 -0.16 0.35 -0.04 -0.27 10 6 0.02 -0.05 -0.02 -0.07 -0.11 -0.06 0.13 -0.01 -0.09 11 1 -0.04 -0.05 0.04 -0.13 -0.23 -0.10 0.24 0.00 -0.19 12 6 -0.08 -0.03 0.03 -0.02 -0.06 -0.14 0.06 0.03 -0.11 13 1 -0.20 0.02 -0.13 -0.07 -0.01 -0.23 0.08 0.12 -0.17 14 1 0.11 -0.05 0.06 -0.01 -0.16 -0.21 0.12 -0.05 -0.16 15 6 -0.04 -0.01 -0.04 0.05 -0.14 0.00 -0.01 0.02 -0.01 16 1 0.02 -0.01 -0.10 0.07 -0.26 -0.01 0.02 0.00 -0.04 17 6 -0.06 -0.01 0.00 0.08 -0.04 0.12 -0.10 0.04 0.13 18 1 0.01 -0.01 -0.05 0.13 -0.06 0.24 -0.18 0.04 0.24 19 6 -0.36 -0.07 0.31 -0.04 0.09 -0.05 0.02 0.03 -0.05 20 1 0.07 0.08 -0.05 -0.11 0.18 -0.08 -0.04 0.06 -0.04 21 6 -0.26 0.08 0.23 0.05 0.10 0.07 -0.10 0.04 0.10 22 1 0.02 -0.03 -0.04 0.09 0.20 0.11 -0.02 0.05 0.05 4 5 6 A A A Frequencies -- 193.2528 242.2363 271.7534 Red. masses -- 3.8944 3.1883 3.4974 Frc consts -- 0.0857 0.1102 0.1522 IR Inten -- 0.0552 0.2204 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 -0.06 -0.07 0.07 0.11 0.03 0.05 -0.12 2 1 0.26 0.04 -0.01 -0.11 -0.01 0.08 0.04 0.02 -0.11 3 1 0.20 0.07 -0.14 -0.09 0.10 0.16 0.03 0.05 -0.14 4 6 0.12 0.02 -0.01 0.05 0.07 0.06 0.01 0.05 -0.12 5 1 0.17 0.03 -0.01 0.01 0.07 0.09 -0.03 0.05 -0.09 6 6 0.03 -0.01 0.08 0.16 0.06 -0.09 -0.15 0.05 0.05 7 1 -0.01 -0.03 0.15 0.30 0.05 -0.21 -0.29 0.05 0.17 8 6 0.08 0.02 -0.03 -0.07 0.06 0.11 -0.03 0.05 -0.08 9 1 0.09 0.03 -0.06 -0.10 0.07 0.12 -0.01 0.05 -0.10 10 6 0.02 -0.01 0.07 0.11 0.05 -0.06 -0.20 0.05 0.09 11 1 -0.05 -0.03 0.12 0.20 0.05 -0.15 -0.36 0.04 0.24 12 6 -0.10 -0.02 0.00 0.11 -0.03 -0.12 0.21 -0.02 -0.04 13 1 0.06 0.13 0.05 0.13 0.20 -0.29 0.22 0.15 -0.17 14 1 -0.18 -0.13 -0.12 0.31 -0.21 -0.21 0.38 -0.14 -0.10 15 6 -0.26 -0.02 0.20 -0.06 0.00 -0.01 0.07 0.01 0.03 16 1 -0.42 -0.02 0.38 -0.09 0.05 0.02 0.06 0.07 0.03 17 6 -0.12 -0.01 0.05 -0.16 -0.04 0.02 -0.06 -0.03 0.10 18 1 -0.17 -0.01 0.13 -0.29 -0.03 0.08 -0.19 -0.01 0.17 19 6 0.01 -0.01 -0.15 0.00 -0.11 0.01 0.10 -0.11 0.05 20 1 0.03 -0.02 -0.16 -0.02 -0.14 0.04 0.17 -0.11 0.01 21 6 0.04 -0.01 -0.15 -0.07 -0.12 -0.01 0.02 -0.10 0.05 22 1 0.08 0.01 -0.17 -0.16 -0.13 0.04 0.00 -0.13 0.04 7 8 9 A A A Frequencies -- 379.5066 458.9531 526.1298 Red. masses -- 1.9798 1.8483 3.4246 Frc consts -- 0.1680 0.2294 0.5585 IR Inten -- 3.6622 3.2396 2.4029 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.16 0.01 -0.09 0.00 0.03 0.00 2 1 0.06 0.01 -0.01 0.60 0.06 0.22 -0.07 0.25 -0.03 3 1 0.04 0.05 -0.04 0.31 0.03 -0.54 -0.01 -0.09 0.04 4 6 0.03 0.02 -0.01 -0.08 -0.01 0.03 -0.07 0.00 0.09 5 1 0.07 0.03 -0.03 -0.08 -0.01 0.03 -0.01 -0.01 0.02 6 6 0.05 0.01 -0.02 0.01 0.00 -0.06 0.16 0.01 -0.16 7 1 0.08 0.00 -0.03 0.07 -0.01 -0.11 0.35 0.02 -0.32 8 6 -0.01 0.02 0.00 -0.07 -0.01 0.03 0.10 0.01 -0.10 9 1 -0.02 0.03 0.00 -0.08 -0.01 0.03 0.00 0.00 -0.01 10 6 0.00 0.01 0.01 0.02 0.00 -0.06 -0.15 -0.01 0.16 11 1 -0.02 0.00 0.02 0.07 0.01 -0.10 -0.34 -0.02 0.33 12 6 -0.04 -0.03 0.06 -0.01 0.00 0.01 0.01 -0.02 0.02 13 1 -0.07 -0.48 0.38 -0.04 0.08 -0.09 0.15 0.07 0.10 14 1 -0.33 0.34 0.30 0.09 -0.06 -0.02 -0.09 -0.10 -0.07 15 6 0.08 -0.01 -0.13 0.00 0.00 0.01 -0.07 -0.01 0.07 16 1 0.09 0.00 -0.15 0.06 0.00 -0.05 0.04 0.00 -0.06 17 6 -0.13 -0.01 0.11 -0.01 0.00 0.01 0.07 -0.04 -0.10 18 1 -0.26 0.00 0.28 0.02 0.00 -0.03 0.23 -0.05 -0.28 19 6 0.07 -0.02 -0.09 -0.05 0.00 0.08 0.10 0.00 -0.09 20 1 0.06 -0.02 -0.08 -0.08 0.00 0.10 0.02 0.00 -0.04 21 6 -0.07 -0.02 0.03 -0.05 0.00 0.08 -0.15 0.02 0.13 22 1 -0.09 0.01 0.07 -0.09 0.01 0.11 -0.18 0.00 0.14 10 11 12 A A A Frequencies -- 569.4762 690.7569 731.8882 Red. masses -- 3.0719 1.3145 1.3847 Frc consts -- 0.5870 0.3695 0.4370 IR Inten -- 2.5868 24.4914 52.1730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.03 -0.02 0.00 0.12 2 1 0.02 -0.23 0.00 0.07 0.01 0.08 0.20 -0.06 0.26 3 1 -0.01 0.13 -0.01 0.02 0.01 -0.06 0.05 0.08 -0.13 4 6 0.08 0.02 -0.07 -0.01 0.01 0.00 0.02 0.04 -0.03 5 1 0.03 0.03 -0.01 -0.05 0.00 0.02 0.00 0.01 -0.10 6 6 -0.10 0.01 0.12 -0.01 0.00 -0.01 -0.03 0.01 0.00 7 1 -0.26 -0.02 0.28 -0.01 0.00 0.00 0.25 0.01 -0.25 8 6 -0.08 0.02 0.07 0.00 -0.01 0.00 -0.02 -0.07 -0.01 9 1 -0.03 0.02 0.00 -0.01 -0.01 -0.01 0.53 -0.02 -0.49 10 6 0.09 0.01 -0.12 -0.01 0.00 -0.01 -0.09 0.01 0.03 11 1 0.23 0.00 -0.26 0.02 0.01 -0.03 0.25 0.03 -0.29 12 6 0.03 -0.02 0.02 0.07 -0.04 -0.03 0.00 0.01 0.00 13 1 0.22 0.03 0.18 0.00 -0.25 0.05 0.03 0.01 0.03 14 1 -0.15 -0.06 -0.06 -0.01 0.14 0.10 -0.03 0.01 -0.01 15 6 -0.06 -0.01 0.08 -0.01 -0.02 -0.04 0.01 0.01 0.01 16 1 0.09 0.03 -0.11 -0.59 0.05 0.61 0.07 -0.01 -0.06 17 6 0.06 -0.04 -0.10 0.06 0.01 -0.09 0.00 0.00 0.01 18 1 0.24 -0.05 -0.32 -0.17 0.02 0.31 0.03 0.00 -0.03 19 6 0.13 -0.02 -0.13 0.01 0.01 0.03 0.00 -0.01 -0.03 20 1 0.12 0.03 -0.17 0.04 0.08 -0.04 0.06 0.00 -0.07 21 6 -0.17 0.02 0.17 -0.03 0.04 0.03 0.02 0.00 -0.01 22 1 -0.26 0.04 0.25 -0.09 -0.04 0.02 0.04 0.01 -0.02 13 14 15 A A A Frequencies -- 768.2690 788.7429 794.3217 Red. masses -- 1.8294 1.7745 2.4787 Frc consts -- 0.6362 0.6504 0.9214 IR Inten -- 9.8298 4.0182 5.7576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 0.03 -0.03 -0.04 -0.02 -0.15 2 1 -0.12 -0.17 -0.18 -0.02 0.12 -0.03 -0.12 -0.07 -0.20 3 1 -0.07 0.08 0.07 -0.01 -0.12 -0.02 -0.09 0.00 -0.02 4 6 0.04 -0.08 0.02 -0.04 0.01 -0.03 0.02 -0.10 0.00 5 1 -0.27 -0.06 0.26 0.50 0.05 -0.29 0.24 -0.08 -0.08 6 6 0.10 0.03 0.00 -0.10 -0.07 0.04 0.03 -0.01 0.07 7 1 -0.12 0.02 0.21 0.27 0.07 -0.43 0.16 0.12 -0.17 8 6 -0.05 0.02 0.01 0.05 0.07 -0.01 -0.03 0.09 0.01 9 1 0.44 0.03 -0.25 -0.17 0.08 0.07 0.42 0.09 -0.19 10 6 -0.02 0.04 0.01 0.06 -0.04 0.06 0.01 0.03 0.06 11 1 -0.04 -0.04 -0.03 0.17 -0.06 -0.06 0.18 -0.11 -0.23 12 6 -0.06 0.08 -0.05 -0.03 0.09 -0.03 0.06 -0.08 0.06 13 1 -0.05 0.03 0.01 -0.03 0.03 0.01 -0.03 -0.03 -0.08 14 1 -0.06 0.13 -0.01 -0.06 0.11 -0.02 0.06 -0.15 0.00 15 6 0.03 0.03 0.02 0.07 0.03 0.05 -0.04 -0.06 -0.02 16 1 -0.08 -0.10 0.17 -0.04 -0.03 0.19 -0.01 0.11 -0.09 17 6 0.05 0.03 0.00 0.04 -0.04 -0.01 -0.06 -0.05 -0.02 18 1 -0.10 0.06 0.00 -0.15 0.00 0.01 0.07 -0.09 0.11 19 6 -0.07 -0.07 -0.03 -0.05 -0.04 -0.04 0.08 0.14 0.11 20 1 -0.13 -0.07 0.01 -0.14 -0.11 0.06 -0.19 0.00 0.37 21 6 0.06 -0.08 0.05 0.01 -0.06 0.03 -0.05 0.08 -0.08 22 1 -0.31 0.08 0.40 -0.19 0.09 0.27 -0.30 0.05 0.06 16 17 18 A A A Frequencies -- 806.1123 815.1410 825.6423 Red. masses -- 4.4381 1.5131 2.6214 Frc consts -- 1.6992 0.5924 1.0528 IR Inten -- 16.6424 10.3475 0.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.04 0.02 0.07 0.02 -0.12 0.02 2 1 0.00 -0.06 0.01 -0.03 0.01 0.02 -0.01 0.14 0.01 3 1 0.01 0.04 0.04 0.03 -0.02 0.11 0.01 0.03 0.01 4 6 0.01 0.02 0.02 -0.01 0.10 -0.03 0.06 -0.03 0.08 5 1 -0.16 -0.01 0.04 0.02 0.09 -0.09 0.27 -0.14 -0.41 6 6 0.05 0.04 -0.02 -0.03 -0.03 -0.08 0.05 0.14 0.15 7 1 -0.14 -0.07 0.27 -0.19 -0.15 0.19 0.38 0.05 -0.03 8 6 -0.02 -0.06 -0.01 0.03 -0.07 0.00 -0.02 -0.10 -0.11 9 1 0.04 -0.07 0.00 0.01 -0.04 -0.13 -0.22 -0.18 0.38 10 6 -0.04 0.02 -0.05 0.01 -0.03 -0.03 -0.11 0.13 -0.15 11 1 -0.09 0.05 0.03 -0.09 0.11 0.19 -0.18 0.05 -0.15 12 6 0.03 0.18 0.05 0.03 -0.02 -0.02 0.00 0.00 -0.03 13 1 -0.14 0.12 -0.10 0.06 -0.10 0.08 0.04 -0.04 0.05 14 1 -0.06 0.04 -0.09 -0.11 0.04 -0.01 -0.05 0.05 0.00 15 6 0.25 -0.02 0.13 -0.04 -0.01 0.03 -0.02 0.01 0.02 16 1 0.00 0.22 0.37 0.10 0.01 -0.14 0.04 -0.04 -0.04 17 6 -0.04 -0.32 -0.02 -0.01 0.00 -0.01 0.02 0.02 0.00 18 1 -0.18 -0.29 0.02 -0.04 -0.01 0.08 -0.05 0.03 0.04 19 6 -0.06 0.10 -0.06 0.02 0.03 0.04 0.00 -0.01 0.00 20 1 0.11 -0.19 0.10 -0.33 -0.11 0.35 -0.23 -0.07 0.17 21 6 -0.18 0.06 -0.14 0.04 0.01 -0.06 0.02 -0.02 0.00 22 1 0.09 0.28 -0.16 -0.49 0.17 0.40 -0.13 0.02 0.14 19 20 21 A A A Frequencies -- 881.7530 900.7546 910.9497 Red. masses -- 1.7554 1.5184 1.3820 Frc consts -- 0.8041 0.7258 0.6757 IR Inten -- 4.8409 3.8536 6.4689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.12 0.01 -0.07 -0.04 0.00 0.03 2 1 0.10 0.04 0.09 -0.28 -0.10 -0.35 0.09 0.10 0.12 3 1 0.00 0.03 -0.16 -0.02 0.00 0.36 0.01 0.02 -0.11 4 6 0.03 -0.06 0.00 -0.01 0.08 0.02 0.02 -0.04 0.00 5 1 -0.30 -0.03 0.31 -0.28 0.13 0.36 -0.08 -0.05 0.03 6 6 -0.01 0.01 0.02 -0.08 0.00 0.02 -0.02 0.00 0.03 7 1 0.06 0.14 -0.19 0.41 -0.04 -0.36 0.10 0.07 -0.15 8 6 0.02 0.03 0.00 -0.02 -0.09 0.04 0.01 0.01 -0.02 9 1 -0.09 0.01 0.15 -0.02 -0.10 0.09 0.02 0.01 -0.04 10 6 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.04 0.01 -0.04 11 1 0.00 -0.09 -0.03 0.13 0.13 -0.05 -0.29 -0.01 0.27 12 6 0.14 -0.02 -0.09 0.01 -0.02 0.02 0.02 -0.06 0.05 13 1 0.23 -0.36 0.30 0.00 0.00 -0.01 0.00 0.01 -0.03 14 1 -0.21 0.31 0.10 0.03 -0.03 0.01 0.08 -0.11 0.02 15 6 -0.04 0.02 0.11 0.01 0.00 -0.01 0.04 0.01 -0.04 16 1 0.26 0.08 -0.24 -0.04 0.05 0.04 -0.16 0.18 0.17 17 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.08 -0.01 0.04 18 1 -0.03 -0.02 0.05 0.05 -0.01 -0.04 0.23 -0.03 -0.43 19 6 -0.10 -0.02 0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 20 1 -0.09 0.05 -0.06 0.06 0.04 -0.07 0.19 0.15 -0.27 21 6 0.00 0.04 -0.05 0.00 0.02 -0.01 0.05 0.03 -0.03 22 1 0.08 0.15 -0.03 -0.04 0.04 0.04 -0.27 0.25 0.33 22 23 24 A A A Frequencies -- 923.0158 928.1468 952.4142 Red. masses -- 1.3131 1.2875 1.7156 Frc consts -- 0.6591 0.6535 0.9169 IR Inten -- 2.8466 2.3815 4.6567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.03 0.01 0.03 -0.04 0.01 0.01 2 1 -0.01 0.03 -0.02 0.07 0.03 0.09 0.09 0.01 0.10 3 1 0.00 -0.05 0.01 0.01 0.03 -0.07 0.00 0.07 -0.12 4 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 0.04 -0.01 -0.03 5 1 0.02 0.02 -0.01 -0.22 -0.03 0.14 -0.25 0.00 0.20 6 6 0.04 0.01 -0.04 -0.01 0.01 0.01 -0.02 0.00 0.01 7 1 -0.22 -0.05 0.25 0.02 0.07 -0.07 0.04 0.08 -0.12 8 6 0.04 0.00 -0.03 0.03 0.01 -0.03 0.03 -0.01 -0.02 9 1 -0.27 -0.02 0.24 -0.18 0.00 0.11 -0.16 -0.02 0.14 10 6 -0.09 -0.01 0.08 -0.01 -0.01 0.02 0.00 -0.01 0.02 11 1 0.51 -0.05 -0.54 0.06 -0.04 -0.08 0.05 -0.01 -0.04 12 6 0.02 -0.04 0.01 -0.04 0.01 0.09 -0.02 0.15 -0.04 13 1 0.01 -0.03 0.00 -0.04 0.23 -0.09 0.03 0.11 0.05 14 1 0.02 -0.05 0.01 0.16 -0.17 -0.01 -0.02 0.23 0.02 15 6 0.02 0.02 -0.01 -0.02 -0.02 -0.02 -0.04 -0.09 -0.07 16 1 -0.07 0.10 0.09 0.15 -0.01 -0.22 -0.17 -0.45 0.12 17 6 -0.04 0.00 0.03 0.05 -0.01 -0.06 -0.01 0.00 0.07 18 1 0.12 0.00 -0.26 -0.30 0.00 0.53 0.41 -0.06 -0.15 19 6 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.09 -0.01 0.05 20 1 0.00 0.05 -0.08 0.30 -0.04 -0.15 0.15 -0.30 0.28 21 6 0.03 0.01 -0.02 0.02 0.02 -0.03 -0.03 0.00 -0.04 22 1 -0.11 0.12 0.16 -0.27 0.13 0.22 -0.16 -0.04 0.01 25 26 27 A A A Frequencies -- 972.3452 978.9924 995.9105 Red. masses -- 1.8393 1.4173 1.6366 Frc consts -- 1.0246 0.8003 0.9564 IR Inten -- 3.6276 3.0439 5.7318 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 0.10 -0.02 0.02 -0.06 0.02 -0.06 0.01 2 1 -0.15 0.09 -0.11 -0.08 0.20 -0.09 0.02 -0.26 0.00 3 1 0.06 0.06 0.44 -0.04 0.07 -0.02 0.03 -0.30 0.04 4 6 -0.05 -0.12 -0.02 -0.03 0.02 0.06 -0.02 0.05 0.01 5 1 -0.16 -0.28 -0.42 0.43 0.07 -0.12 0.05 0.06 0.00 6 6 0.00 0.03 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.01 7 1 -0.09 0.16 -0.07 -0.08 -0.11 0.14 0.05 -0.07 0.05 8 6 -0.06 0.08 -0.02 -0.01 -0.06 0.04 -0.01 0.07 0.00 9 1 -0.25 0.18 -0.35 0.27 -0.11 0.10 0.00 0.10 -0.13 10 6 0.00 -0.02 -0.01 0.00 0.03 -0.01 -0.01 -0.01 -0.02 11 1 0.01 -0.12 -0.10 0.05 0.16 0.06 -0.11 -0.14 -0.03 12 6 0.03 0.04 -0.02 0.05 0.07 0.00 0.07 0.01 0.09 13 1 0.01 -0.05 0.04 0.06 -0.01 0.08 0.31 0.22 0.19 14 1 0.02 0.14 0.06 0.19 0.25 0.18 0.41 0.07 0.24 15 6 -0.03 -0.03 0.01 -0.07 -0.05 -0.01 -0.03 -0.03 -0.06 16 1 0.02 -0.08 -0.05 0.04 -0.17 -0.13 -0.09 -0.11 0.02 17 6 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.03 0.01 0.03 18 1 0.07 -0.03 0.00 0.08 -0.07 0.08 0.22 -0.04 0.15 19 6 -0.02 0.01 0.04 -0.05 -0.01 0.03 -0.09 -0.06 -0.10 20 1 0.20 0.08 -0.14 0.42 0.13 -0.34 -0.32 -0.14 0.08 21 6 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.05 -0.02 22 1 -0.06 -0.02 0.02 -0.06 0.07 0.08 0.14 0.23 -0.01 28 29 30 A A A Frequencies -- 1000.7329 1047.0938 1077.1863 Red. masses -- 1.5508 1.8535 1.1590 Frc consts -- 0.9151 1.1973 0.7923 IR Inten -- 5.6587 0.7580 0.3346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 2 1 -0.07 0.37 -0.04 -0.02 0.05 -0.01 0.03 -0.41 0.01 3 1 -0.05 0.57 0.01 0.01 -0.05 0.00 0.01 -0.01 0.02 4 6 0.03 -0.10 -0.02 -0.01 0.00 0.02 0.02 -0.04 0.07 5 1 0.00 -0.14 -0.09 0.12 0.01 -0.03 0.46 0.14 0.35 6 6 -0.02 0.00 -0.03 0.00 0.00 -0.01 -0.02 0.04 -0.03 7 1 -0.18 0.19 -0.11 -0.03 0.00 0.02 -0.29 0.41 -0.19 8 6 -0.01 -0.10 0.02 -0.01 0.01 0.02 -0.01 -0.04 -0.04 9 1 0.05 -0.13 0.10 0.06 0.00 0.02 -0.25 0.03 -0.26 10 6 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 0.02 0.00 11 1 0.14 0.19 0.08 -0.03 -0.02 0.00 0.03 0.14 0.07 12 6 0.01 -0.03 0.05 0.00 -0.05 -0.01 0.00 0.00 -0.01 13 1 0.15 0.14 0.07 -0.03 -0.09 -0.01 -0.06 -0.05 -0.04 14 1 0.15 -0.07 0.05 -0.12 -0.14 -0.10 0.00 0.00 0.00 15 6 0.02 0.01 -0.03 0.08 0.04 0.06 0.00 0.00 0.00 16 1 -0.06 0.01 0.06 0.08 0.07 0.07 0.00 0.03 -0.01 17 6 0.02 0.02 0.02 0.08 0.11 0.08 0.00 0.00 0.00 18 1 0.06 0.01 0.07 0.51 0.03 0.30 0.00 0.01 -0.02 19 6 -0.03 -0.03 -0.07 -0.05 -0.05 -0.02 0.01 -0.01 0.00 20 1 -0.36 -0.11 0.16 0.20 -0.10 -0.11 0.06 -0.07 0.03 21 6 -0.03 0.02 0.00 -0.12 -0.01 -0.12 0.00 0.01 0.00 22 1 0.13 0.09 -0.06 -0.48 -0.39 -0.17 0.02 0.06 0.02 31 32 33 A A A Frequencies -- 1077.7537 1091.5363 1108.4336 Red. masses -- 1.1591 1.1812 1.2295 Frc consts -- 0.7932 0.8292 0.8901 IR Inten -- 1.3581 0.5387 1.7654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.01 0.01 -0.01 0.05 -0.01 2 1 0.04 -0.21 0.02 0.01 -0.10 0.01 0.03 -0.50 -0.01 3 1 -0.02 0.06 -0.07 0.00 0.07 -0.02 -0.04 0.36 -0.04 4 6 0.01 -0.03 -0.01 0.00 0.03 0.00 -0.05 0.02 0.01 5 1 -0.10 -0.06 -0.03 0.01 0.05 0.05 -0.07 -0.05 -0.22 6 6 0.02 -0.03 0.02 0.00 0.04 0.00 0.01 0.02 0.01 7 1 0.22 -0.29 0.12 -0.13 0.24 -0.10 0.06 -0.01 0.00 8 6 0.00 0.00 -0.05 0.02 -0.03 0.00 0.04 -0.02 -0.02 9 1 -0.33 0.08 -0.25 0.06 -0.06 0.11 0.02 -0.06 0.14 10 6 0.02 0.05 0.04 0.00 -0.04 0.00 0.02 -0.03 0.02 11 1 0.25 0.53 0.22 -0.12 -0.30 -0.10 -0.08 -0.17 -0.01 12 6 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 0.04 -0.02 13 1 0.06 0.05 0.04 0.21 0.17 0.14 -0.09 -0.02 -0.07 14 1 0.08 0.05 0.06 0.08 0.02 0.04 -0.03 0.07 0.00 15 6 0.00 -0.01 0.01 0.03 -0.02 0.00 -0.04 0.01 -0.03 16 1 0.02 -0.04 0.00 0.03 -0.23 0.03 -0.07 0.50 -0.08 17 6 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.00 -0.05 0.01 18 1 0.04 -0.03 0.03 -0.10 -0.01 -0.04 0.34 -0.14 0.23 19 6 -0.02 0.03 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 20 1 -0.16 0.25 -0.11 -0.29 0.48 -0.21 0.00 0.00 -0.01 21 6 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.03 -0.03 0.03 22 1 -0.13 -0.22 -0.05 -0.24 -0.39 -0.08 0.03 -0.02 0.04 34 35 36 A A A Frequencies -- 1110.5111 1117.6550 1137.8041 Red. masses -- 1.2426 2.4221 1.1686 Frc consts -- 0.9029 1.7826 0.8913 IR Inten -- 7.9779 3.8229 4.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.06 -0.03 -0.09 -0.01 0.01 -0.03 2 1 -0.02 0.48 0.01 -0.08 0.26 -0.09 -0.01 -0.18 -0.04 3 1 0.03 -0.33 0.01 -0.03 -0.15 -0.19 -0.02 0.08 -0.03 4 6 0.05 0.00 -0.01 -0.04 0.13 -0.02 -0.03 0.01 0.02 5 1 0.04 0.06 0.19 -0.24 0.02 -0.30 0.03 -0.03 -0.15 6 6 0.00 0.00 0.00 0.09 0.14 0.09 0.02 0.02 0.01 7 1 -0.10 0.10 -0.03 -0.01 0.31 0.04 0.04 -0.03 0.04 8 6 -0.04 0.00 0.01 -0.06 -0.14 0.00 0.00 -0.01 0.00 9 1 -0.04 0.03 -0.13 -0.32 -0.03 -0.49 -0.04 0.00 -0.06 10 6 -0.01 0.01 0.00 0.11 -0.11 0.10 0.02 -0.01 0.02 11 1 0.06 0.08 -0.01 0.12 -0.16 0.09 0.02 0.01 0.04 12 6 -0.02 0.05 -0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.01 13 1 0.16 0.15 0.12 -0.15 -0.11 -0.11 0.53 0.26 0.38 14 1 -0.19 -0.03 -0.12 0.12 0.05 0.08 -0.42 -0.23 -0.30 15 6 -0.02 0.00 -0.05 -0.01 0.00 0.02 0.04 0.00 -0.05 16 1 -0.10 0.46 -0.06 0.02 -0.06 -0.01 -0.04 -0.09 0.06 17 6 -0.01 -0.06 0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 18 1 0.29 -0.15 0.26 -0.01 0.03 -0.04 -0.12 0.03 0.02 19 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.07 20 1 -0.11 0.10 -0.02 0.09 -0.08 0.00 0.20 -0.06 -0.01 21 6 0.04 -0.03 0.04 -0.02 0.00 0.00 0.00 0.02 -0.02 22 1 0.03 -0.12 0.00 0.03 0.06 0.00 0.08 0.15 0.01 37 38 39 A A A Frequencies -- 1262.9262 1271.7550 1303.0750 Red. masses -- 1.5059 1.3918 1.9264 Frc consts -- 1.4152 1.3263 1.9273 IR Inten -- 0.9715 1.3481 1.0505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.15 0.01 0.00 0.00 0.00 2 1 0.01 -0.03 0.00 -0.05 0.23 -0.02 0.00 0.00 0.00 3 1 0.01 -0.08 0.01 -0.05 0.66 -0.03 0.00 -0.01 0.00 4 6 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.04 0.19 0.15 0.27 0.00 0.00 -0.01 6 6 0.01 -0.01 0.00 -0.03 0.03 -0.03 0.00 0.00 0.00 7 1 -0.03 0.05 -0.02 0.15 -0.24 0.10 -0.01 0.01 0.00 8 6 -0.01 0.00 -0.01 0.03 0.02 0.02 0.00 0.00 0.00 9 1 0.04 -0.02 0.04 -0.20 0.12 -0.27 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 0.04 0.03 0.00 0.00 0.00 11 1 0.02 0.05 0.02 -0.12 -0.28 -0.10 0.01 0.01 0.00 12 6 0.13 0.08 0.11 0.02 0.01 0.01 -0.12 -0.05 -0.07 13 1 -0.33 -0.16 -0.22 -0.04 -0.01 -0.04 0.04 0.04 0.02 14 1 -0.47 -0.25 -0.32 -0.07 -0.03 -0.04 0.22 0.10 0.14 15 6 -0.03 0.01 -0.03 0.00 0.00 0.00 0.05 0.13 0.04 16 1 -0.01 -0.36 0.00 0.00 -0.04 0.00 0.07 -0.27 0.09 17 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.05 -0.02 -0.04 18 1 0.18 -0.03 0.17 0.03 0.00 0.02 0.36 -0.14 0.30 19 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.12 -0.08 0.09 20 1 -0.22 0.22 -0.13 -0.02 0.03 -0.02 -0.20 0.39 -0.16 21 6 -0.01 -0.05 0.00 0.00 -0.01 0.00 -0.06 -0.02 -0.06 22 1 0.15 0.19 0.06 0.02 0.04 0.02 0.19 0.49 0.12 40 41 42 A A A Frequencies -- 1311.3355 1401.5740 1410.6882 Red. masses -- 2.2035 2.0943 3.0277 Frc consts -- 2.2325 2.4240 3.5500 IR Inten -- 1.9127 12.5979 1.2668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.00 0.01 0.00 0.03 0.04 0.00 0.09 2 1 0.03 -0.02 0.02 -0.04 0.01 -0.01 -0.12 0.01 -0.04 3 1 0.03 -0.41 0.02 0.03 -0.01 -0.03 0.08 0.02 -0.06 4 6 -0.06 -0.13 -0.11 -0.03 0.00 -0.05 -0.09 0.00 -0.14 5 1 0.26 0.05 0.26 0.04 0.06 0.09 0.08 0.18 0.29 6 6 0.01 0.08 0.02 0.03 -0.02 0.02 0.09 -0.07 0.07 7 1 0.29 -0.34 0.22 -0.01 0.05 -0.01 -0.02 0.11 -0.01 8 6 0.07 -0.12 0.10 -0.02 0.00 -0.02 -0.08 -0.01 -0.11 9 1 -0.22 -0.02 -0.23 0.04 -0.03 0.06 0.12 -0.12 0.24 10 6 -0.01 0.07 -0.01 0.01 0.01 0.01 0.05 0.06 0.04 11 1 -0.22 -0.38 -0.20 0.01 0.02 0.01 0.02 0.00 0.03 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.10 -0.01 13 1 0.00 -0.01 0.01 0.00 0.27 -0.19 0.14 0.12 -0.04 14 1 0.00 -0.02 -0.01 -0.18 0.23 0.13 -0.05 0.09 0.14 15 6 0.00 0.00 0.00 -0.04 -0.10 -0.03 -0.01 0.11 -0.01 16 1 0.00 -0.02 0.00 -0.08 0.42 -0.07 0.01 -0.32 0.05 17 6 0.00 0.00 0.00 0.15 0.06 0.10 -0.03 -0.01 -0.03 18 1 0.01 0.00 0.00 -0.30 0.19 -0.24 0.26 -0.10 0.21 19 6 0.00 0.00 0.00 0.04 0.01 0.05 -0.09 0.21 -0.04 20 1 -0.04 0.01 0.02 -0.09 0.30 -0.13 0.36 -0.28 0.19 21 6 0.00 0.00 0.00 -0.13 -0.12 -0.09 0.00 -0.16 0.04 22 1 0.02 0.01 -0.01 0.14 0.40 0.08 0.15 0.04 0.11 43 44 45 A A A Frequencies -- 1425.3785 1430.4637 1439.8916 Red. masses -- 1.3981 1.3075 1.8397 Frc consts -- 1.6736 1.5763 2.2473 IR Inten -- 5.6973 8.5418 8.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.01 -0.01 -0.04 -0.04 -0.01 -0.09 2 1 0.07 0.00 0.02 0.48 0.05 0.33 0.39 0.04 0.24 3 1 -0.04 -0.03 0.03 -0.20 0.03 0.63 -0.20 0.02 0.43 4 6 0.06 0.01 0.07 -0.05 -0.01 -0.05 0.06 0.02 0.06 5 1 -0.08 -0.10 -0.15 0.13 0.09 0.14 -0.12 -0.08 -0.14 6 6 -0.04 0.01 -0.03 0.02 0.06 0.02 -0.03 -0.01 -0.03 7 1 -0.03 -0.02 -0.03 0.09 -0.04 0.09 -0.06 0.02 -0.05 8 6 0.05 0.00 0.06 -0.05 0.01 -0.06 0.06 -0.01 0.06 9 1 -0.10 0.06 -0.14 0.13 -0.06 0.15 -0.12 0.05 -0.14 10 6 -0.03 0.00 -0.02 0.02 -0.06 0.02 -0.03 0.01 -0.02 11 1 -0.05 -0.04 -0.05 0.09 0.08 0.10 -0.06 -0.05 -0.05 12 6 0.03 -0.09 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 13 1 0.03 0.49 -0.41 0.00 0.11 -0.10 0.04 -0.27 0.25 14 1 -0.42 0.41 0.29 -0.11 0.09 0.05 0.30 -0.24 -0.12 15 6 0.01 0.04 0.00 0.01 0.00 0.00 -0.02 0.02 -0.02 16 1 0.01 -0.11 0.02 0.01 0.00 0.01 -0.04 -0.01 0.00 17 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.01 0.02 18 1 0.06 -0.04 0.05 -0.02 -0.01 -0.01 0.04 0.01 0.02 19 6 -0.01 0.03 -0.02 0.01 -0.04 0.00 -0.02 0.14 -0.01 20 1 0.07 -0.08 0.04 -0.05 0.01 -0.02 0.16 -0.03 0.07 21 6 0.01 -0.02 0.01 0.01 0.05 0.00 -0.04 -0.15 -0.02 22 1 0.00 -0.04 0.01 -0.05 -0.05 -0.03 0.14 0.17 0.10 46 47 48 A A A Frequencies -- 1469.4578 1518.7496 1588.9730 Red. masses -- 3.3519 3.9469 5.2959 Frc consts -- 4.2644 5.3639 7.8782 IR Inten -- 1.0670 4.1386 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.01 -0.02 -0.01 0.01 0.00 0.00 2 1 -0.23 -0.02 -0.12 0.00 0.10 0.00 -0.01 0.00 -0.01 3 1 0.13 -0.02 -0.35 -0.04 0.29 0.00 0.00 0.01 -0.03 4 6 0.03 -0.08 0.03 -0.14 0.02 -0.13 -0.01 0.00 0.00 5 1 0.21 -0.03 0.14 0.07 0.17 0.10 0.00 0.00 -0.01 6 6 -0.09 0.28 -0.06 0.18 -0.07 0.16 0.00 -0.01 0.00 7 1 0.29 -0.27 0.23 -0.13 0.46 -0.09 -0.01 0.00 -0.01 8 6 0.01 0.09 0.01 0.18 0.06 0.19 -0.02 -0.01 0.00 9 1 0.21 0.05 0.16 -0.13 0.21 -0.19 0.01 -0.01 -0.01 10 6 -0.04 -0.28 -0.04 -0.20 -0.13 -0.19 0.01 0.02 0.01 11 1 0.24 0.29 0.22 0.06 0.51 0.06 -0.01 -0.02 -0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.02 13 1 0.00 -0.05 0.04 -0.01 0.00 -0.01 -0.12 -0.14 -0.05 14 1 0.08 -0.05 -0.01 -0.01 -0.01 -0.01 -0.07 -0.18 -0.11 15 6 -0.02 0.03 -0.02 0.00 0.01 0.00 -0.17 0.36 -0.16 16 1 -0.03 -0.04 0.00 0.00 -0.03 0.00 -0.18 -0.39 -0.12 17 6 0.02 -0.01 0.02 -0.01 -0.01 0.00 0.24 -0.29 0.22 18 1 0.03 -0.01 0.02 0.00 -0.01 0.00 -0.35 -0.19 -0.28 19 6 0.00 0.10 -0.02 -0.01 -0.01 0.00 0.02 -0.05 0.02 20 1 0.07 -0.03 0.08 0.01 -0.02 -0.01 0.00 0.01 -0.05 21 6 -0.01 -0.10 -0.01 0.02 0.02 0.00 -0.02 0.10 -0.04 22 1 0.05 0.07 0.08 -0.03 -0.04 0.00 -0.23 -0.17 -0.10 49 50 51 A A A Frequencies -- 3046.5366 3061.8758 3119.5821 Red. masses -- 1.0673 1.0633 1.0991 Frc consts -- 5.8364 5.8733 6.3022 IR Inten -- 16.8222 16.2318 10.4388 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.56 -0.04 0.77 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.27 0.03 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.04 0.03 -0.08 13 1 0.00 0.00 0.00 0.57 -0.39 -0.53 -0.32 0.24 0.28 14 1 0.00 0.00 0.00 -0.11 -0.29 0.38 -0.17 -0.55 0.66 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.6973 3218.0759 3229.5390 Red. masses -- 1.0946 1.0884 1.0884 Frc consts -- 6.3901 6.6411 6.6886 IR Inten -- 3.4858 3.2691 5.5084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.14 0.01 -0.23 0.01 0.00 -0.01 0.00 0.00 0.01 3 1 0.91 0.09 0.28 -0.02 0.00 -0.01 0.03 0.00 0.01 4 6 0.00 0.00 0.00 0.02 -0.07 0.02 -0.01 0.02 -0.01 5 1 -0.01 0.03 -0.01 -0.17 0.81 -0.25 0.06 -0.27 0.08 6 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.01 7 1 0.00 0.00 0.00 -0.21 -0.26 -0.24 -0.07 -0.08 -0.08 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 9 1 0.00 -0.02 -0.01 0.02 0.15 0.03 0.05 0.51 0.11 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.03 11 1 0.00 0.00 0.00 0.13 -0.11 0.13 0.33 -0.29 0.33 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.03 0.18 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.46 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.05 0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 -0.07 55 56 57 A A A Frequencies -- 3230.2422 3242.9400 3243.4585 Red. masses -- 1.0876 1.0906 1.0968 Frc consts -- 6.6863 6.7577 6.7981 IR Inten -- 3.8824 6.3881 11.6205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 5 1 0.04 -0.19 0.06 -0.01 0.06 -0.02 -0.05 0.24 -0.08 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 7 1 -0.05 -0.06 -0.06 0.06 0.08 0.07 0.33 0.41 0.38 8 6 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.05 -0.01 9 1 0.03 0.32 0.07 0.01 0.12 0.03 0.06 0.61 0.13 10 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 11 1 0.23 -0.20 0.24 -0.03 0.03 -0.03 -0.16 0.14 -0.17 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.03 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.31 -0.05 -0.27 -0.09 -0.01 -0.08 0.01 0.00 0.01 17 6 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.67 0.07 0.03 0.13 0.01 0.00 -0.01 0.00 19 6 0.00 0.00 0.01 -0.03 -0.05 -0.05 0.01 0.01 0.01 20 1 -0.03 -0.06 -0.07 0.32 0.56 0.63 -0.06 -0.11 -0.12 21 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 22 1 0.07 -0.08 0.11 -0.15 0.16 -0.24 0.03 -0.04 0.05 58 59 60 A A A Frequencies -- 3256.4363 3256.8796 3272.4039 Red. masses -- 1.1020 1.1058 1.1011 Frc consts -- 6.8850 6.9107 6.9472 IR Inten -- 18.8027 2.7355 3.1142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 5 1 -0.02 0.07 -0.02 -0.04 0.17 -0.05 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 0.00 0.00 7 1 0.12 0.15 0.14 0.28 0.35 0.32 0.00 0.01 0.01 8 6 0.00 0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 9 1 -0.02 -0.16 -0.03 -0.04 -0.38 -0.08 0.00 0.00 0.00 10 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 11 1 0.15 -0.13 0.15 0.35 -0.31 0.36 0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 14 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 15 6 -0.05 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 -0.01 16 1 0.58 0.08 0.50 -0.24 -0.03 -0.21 0.12 0.02 0.11 17 6 0.00 -0.04 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 18 1 0.08 0.42 0.04 -0.04 -0.19 -0.02 0.05 0.24 0.02 19 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 20 1 0.04 0.08 0.09 -0.02 -0.03 -0.03 -0.12 -0.20 -0.23 21 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.04 -0.04 0.06 22 1 0.10 -0.11 0.16 -0.04 0.04 -0.06 -0.42 0.44 -0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 132.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 677.966011529.686751695.95676 X 0.99984 -0.00934 0.01521 Y 0.00927 0.99995 0.00429 Z -0.01525 -0.00415 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12776 0.05662 0.05107 Rotational constants (GHZ): 2.66199 1.17981 1.06414 1 imaginary frequencies ignored. Zero-point vibrational energy 493594.8 (Joules/Mol) 117.97198 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 168.16 245.48 278.05 348.52 390.99 (Kelvin) 546.02 660.33 756.98 819.35 993.84 1053.02 1105.37 1134.82 1142.85 1159.81 1172.80 1187.91 1268.64 1295.98 1310.65 1328.01 1335.39 1370.31 1398.99 1408.55 1432.89 1439.83 1506.53 1549.83 1550.65 1570.48 1594.79 1597.78 1608.05 1637.04 1817.07 1829.77 1874.83 1886.72 2016.55 2029.66 2050.80 2058.12 2071.68 2114.22 2185.14 2286.17 4383.28 4405.35 4488.38 4528.83 4630.09 4646.58 4647.59 4665.86 4666.61 4685.28 4685.92 4708.25 Zero-point correction= 0.188000 (Hartree/Particle) Thermal correction to Energy= 0.196087 Thermal correction to Enthalpy= 0.197031 Thermal correction to Gibbs Free Energy= 0.155542 Sum of electronic and zero-point Energies= -386.747228 Sum of electronic and thermal Energies= -386.739142 Sum of electronic and thermal Enthalpies= -386.738198 Sum of electronic and thermal Free Energies= -386.779687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.046 33.832 87.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 28.955 Vibrational 121.269 27.871 17.819 Vibration 1 0.608 1.935 3.151 Vibration 2 0.626 1.879 2.429 Vibration 3 0.635 1.849 2.196 Vibration 4 0.658 1.776 1.786 Vibration 5 0.675 1.725 1.585 Vibration 6 0.750 1.514 1.041 Vibration 7 0.817 1.341 0.769 Vibration 8 0.881 1.192 0.596 Vibration 9 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.285615D-71 -71.544219 -164.736653 Total V=0 0.850626D+15 14.929739 34.376994 Vib (Bot) 0.100819D-84 -84.996458 -195.711576 Vib (Bot) 1 0.174969D+01 0.242962 0.559440 Vib (Bot) 2 0.118094D+01 0.072229 0.166313 Vib (Bot) 3 0.103441D+01 0.014691 0.033827 Vib (Bot) 4 0.808633D+00 -0.092249 -0.212410 Vib (Bot) 5 0.710528D+00 -0.148419 -0.341747 Vib (Bot) 6 0.476587D+00 -0.321858 -0.741105 Vib (Bot) 7 0.370921D+00 -0.430719 -0.991767 Vib (Bot) 8 0.305067D+00 -0.515605 -1.187224 Vib (Bot) 9 0.270398D+00 -0.567997 -1.307862 Vib (V=0) 0.300262D+02 1.477500 3.402071 Vib (V=0) 1 0.231973D+01 0.365438 0.841452 Vib (V=0) 2 0.178243D+01 0.251012 0.577978 Vib (V=0) 3 0.164891D+01 0.217197 0.500115 Vib (V=0) 4 0.145073D+01 0.161587 0.372067 Vib (V=0) 5 0.136882D+01 0.136347 0.313950 Vib (V=0) 6 0.119075D+01 0.075821 0.174583 Vib (V=0) 7 0.112256D+01 0.050210 0.115613 Vib (V=0) 8 0.108572D+01 0.035717 0.082242 Vib (V=0) 9 0.106843D+01 0.028747 0.066192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596732D+08 7.775779 17.904394 Rotational 0.474743D+06 5.676459 13.070530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001078 0.000015942 0.000016741 2 1 0.000000877 -0.000002384 -0.000000084 3 1 0.000011891 -0.000020973 -0.000006753 4 6 0.000002421 -0.000019485 -0.000015648 5 1 -0.000015939 -0.000002293 0.000015009 6 6 0.000000644 0.000024509 0.000002558 7 1 0.000001959 0.000001958 -0.000000271 8 6 0.000000638 -0.000007150 -0.000005775 9 1 0.000002033 -0.000001528 -0.000002529 10 6 0.000004040 -0.000023668 -0.000006026 11 1 -0.000000227 -0.000002395 0.000001212 12 6 -0.000014484 -0.000003168 0.000000921 13 1 0.000000985 -0.000002117 0.000001812 14 1 -0.000001067 0.000001876 -0.000002649 15 6 -0.000015005 0.000043402 -0.000018035 16 1 0.000000065 -0.000002051 -0.000002226 17 6 -0.000002110 -0.000020671 0.000002662 18 1 0.000001487 -0.000001837 -0.000000768 19 6 -0.000006301 0.000029934 -0.000004402 20 1 -0.000005245 -0.000003603 0.000002458 21 6 0.000028514 -0.000002047 0.000022174 22 1 0.000005901 -0.000002250 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043402 RMS 0.000011740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029504 RMS 0.000004413 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 --- -0.01244 0.00220 0.00301 0.00427 0.00549 Eigenvalues --- 0.00777 0.00869 0.00893 0.00999 0.01024 Eigenvalues --- 0.01166 0.01176 0.01209 0.01333 0.01531 Eigenvalues --- 0.02027 0.02270 0.02677 0.02724 0.03047 Eigenvalues --- 0.03277 0.03652 0.03713 0.04172 0.04576 Eigenvalues --- 0.05054 0.05766 0.06040 0.06287 0.06525 Eigenvalues --- 0.07246 0.07268 0.09702 0.10355 0.10650 Eigenvalues --- 0.12148 0.15412 0.16774 0.18628 0.22026 Eigenvalues --- 0.23207 0.24823 0.27008 0.28571 0.30517 Eigenvalues --- 0.31790 0.33130 0.33335 0.33500 0.34188 Eigenvalues --- 0.34338 0.36292 0.36941 0.36969 0.36994 Eigenvalues --- 0.37179 0.37231 0.39118 0.44440 0.44651 Eigenvectors required to have negative eigenvalues: R9 R16 R11 R10 R17 1 0.47511 0.39576 0.30899 0.23677 0.21371 D109 D84 D92 D107 D108 1 -0.16225 0.13655 -0.13359 0.13050 -0.12953 Angle between quadratic step and forces= 70.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032945 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10081 0.00000 0.00000 -0.00001 -0.00001 2.10080 R2 2.08201 0.00000 0.00000 0.00002 0.00002 2.08202 R3 2.85621 0.00000 0.00000 0.00002 0.00002 2.85623 R4 2.83905 0.00000 0.00000 0.00003 0.00003 2.83909 R5 4.62416 -0.00001 0.00000 -0.00039 -0.00039 4.62377 R6 4.83901 0.00000 0.00000 0.00062 0.00062 4.83963 R7 2.07142 0.00000 0.00000 0.00002 0.00002 2.07144 R8 2.66395 0.00000 0.00000 -0.00003 -0.00003 2.66392 R9 4.13167 0.00000 0.00000 0.00069 0.00069 4.13236 R10 4.70282 -0.00001 0.00000 0.00016 0.00016 4.70298 R11 4.97518 0.00001 0.00000 0.00151 0.00151 4.97669 R12 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 R13 2.68481 -0.00002 0.00000 -0.00008 -0.00008 2.68473 R14 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R15 2.64636 0.00000 0.00000 0.00003 0.00003 2.64639 R16 4.62429 0.00000 0.00000 -0.00129 -0.00129 4.62300 R17 4.98536 0.00000 0.00000 -0.00047 -0.00047 4.98489 R18 2.06869 0.00000 0.00000 -0.00001 -0.00001 2.06869 R19 2.09537 0.00000 0.00000 0.00000 0.00000 2.09537 R20 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 R21 2.85265 0.00001 0.00000 0.00007 0.00007 2.85271 R22 2.87973 -0.00001 0.00000 -0.00003 -0.00003 2.87970 R23 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R24 2.58431 -0.00003 0.00000 -0.00009 -0.00009 2.58421 R25 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06929 R26 2.76598 -0.00002 0.00000 -0.00001 -0.00001 2.76596 R27 2.06500 0.00001 0.00000 0.00000 0.00000 2.06499 R28 2.67479 -0.00001 0.00000 -0.00004 -0.00004 2.67475 R29 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A1 1.88538 0.00000 0.00000 0.00005 0.00005 1.88542 A2 1.87583 0.00000 0.00000 0.00006 0.00006 1.87589 A3 1.88312 0.00000 0.00000 0.00004 0.00004 1.88316 A4 2.02949 0.00000 0.00000 -0.00019 -0.00019 2.02929 A5 2.01329 0.00000 0.00000 0.00009 0.00009 2.01338 A6 1.76738 0.00000 0.00000 -0.00004 -0.00004 1.76734 A7 2.31523 0.00000 0.00000 0.00019 0.00019 2.31542 A8 1.93897 0.00000 0.00000 -0.00024 -0.00024 1.93873 A9 2.14628 0.00000 0.00000 -0.00005 -0.00005 2.14623 A10 1.86520 0.00000 0.00000 0.00002 0.00002 1.86522 A11 1.60000 0.00000 0.00000 -0.00044 -0.00044 1.59957 A12 2.03619 0.00000 0.00000 -0.00040 -0.00040 2.03579 A13 2.16250 0.00000 0.00000 -0.00001 -0.00001 2.16249 A14 1.61125 0.00001 0.00000 0.00036 0.00036 1.61161 A15 1.76500 0.00000 0.00000 -0.00010 -0.00010 1.76489 A16 1.50952 0.00000 0.00000 0.00007 0.00007 1.50958 A17 2.18834 0.00000 0.00000 0.00000 0.00000 2.18833 A18 1.89464 0.00000 0.00000 0.00003 0.00003 1.89467 A19 2.18751 0.00000 0.00000 -0.00002 -0.00002 2.18749 A20 2.16503 0.00000 0.00000 -0.00001 -0.00001 2.16501 A21 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A22 1.48486 0.00000 0.00000 0.00038 0.00038 1.48524 A23 1.89017 0.00000 0.00000 0.00038 0.00038 1.89055 A24 2.18621 0.00000 0.00000 -0.00003 -0.00003 2.18618 A25 1.83252 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 4 hours 1 minutes 56.6 seconds. File lengths (MBytes): RWF= 9865 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:59:17 2012.