Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/367658/Gau-21465.inp" -scrdir="/scratch/webmo-13362/367658/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21466. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C9H8O3 endo TS -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 3 A6 2 D5 0 C 8 B8 4 A7 3 D6 0 C 9 B9 8 A8 4 D7 0 O 10 B10 9 A9 8 D8 0 C 8 B11 4 A10 3 D9 0 O 12 B12 8 A11 4 D10 0 O 10 B13 9 A12 8 D11 0 H 9 B14 8 A13 4 D12 0 H 8 B15 4 A14 3 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.40336 B2 1.40129 B3 1.40336 B4 1.5116 B5 1.10253 B6 1.09173 B7 2.22188 B8 1.39843 B9 1.4801 B10 1.40042 B11 1.4801 B12 1.20111 B13 1.20111 B14 1.08196 B15 1.08196 B16 1.0846 B17 1.08421 B18 1.08421 B19 1.0846 A1 108.94639 A2 108.94639 A3 106.72447 A4 108.19353 A5 116.20942 A6 100.90216 A7 101.87138 A8 107.41868 A9 107.50587 A10 101.16591 A11 130.77214 A12 130.77214 A13 126.66262 A14 92.6773 A15 124.12714 A16 125.37582 A17 125.37582 A18 124.12714 D1 0. D2 18.62428 D3 85.00744 D4 -153.74396 D5 73.28475 D6 -67.76748 D7 105.86342 D8 -5.52533 D9 42.92117 D10 78.63226 D11 175.00662 D12 -102.47285 D13 163.869 D14 -173.17198 D15 172.42748 D16 -172.42748 D17 173.17198 Add virtual bond connecting atoms C8 and C4 Dist= 4.20D+00. Add virtual bond connecting atoms C9 and C1 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4034 estimate D2E/DX2 ! ! R2 R(1,5) 1.5116 estimate D2E/DX2 ! ! R3 R(1,9) 2.2219 estimate D2E/DX2 ! ! R4 R(1,20) 1.0846 estimate D2E/DX2 ! ! R5 R(2,3) 1.4013 estimate D2E/DX2 ! ! R6 R(2,19) 1.0842 estimate D2E/DX2 ! ! R7 R(3,4) 1.4034 estimate D2E/DX2 ! ! R8 R(3,18) 1.0842 estimate D2E/DX2 ! ! R9 R(4,5) 1.5116 estimate D2E/DX2 ! ! R10 R(4,8) 2.2219 estimate D2E/DX2 ! ! R11 R(4,17) 1.0846 estimate D2E/DX2 ! ! R12 R(5,6) 1.1025 estimate D2E/DX2 ! ! R13 R(5,7) 1.0917 estimate D2E/DX2 ! ! R14 R(8,9) 1.3984 estimate D2E/DX2 ! ! R15 R(8,12) 1.4801 estimate D2E/DX2 ! ! R16 R(8,16) 1.082 estimate D2E/DX2 ! ! R17 R(9,10) 1.4801 estimate D2E/DX2 ! ! R18 R(9,15) 1.082 estimate D2E/DX2 ! ! R19 R(10,11) 1.4004 estimate D2E/DX2 ! ! R20 R(10,14) 1.2011 estimate D2E/DX2 ! ! R21 R(11,12) 1.4004 estimate D2E/DX2 ! ! R22 R(12,13) 1.2011 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.7245 estimate D2E/DX2 ! ! A2 A(2,1,9) 100.9022 estimate D2E/DX2 ! ! A3 A(2,1,20) 124.1271 estimate D2E/DX2 ! ! A4 A(5,1,9) 88.6764 estimate D2E/DX2 ! ! A5 A(5,1,20) 123.6685 estimate D2E/DX2 ! ! A6 A(9,1,20) 102.6256 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.9464 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.2048 estimate D2E/DX2 ! ! A9 A(3,2,19) 125.3758 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.9464 estimate D2E/DX2 ! ! A11 A(2,3,18) 125.3758 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.2048 estimate D2E/DX2 ! ! A13 A(3,4,5) 106.7245 estimate D2E/DX2 ! ! A14 A(3,4,8) 100.9022 estimate D2E/DX2 ! ! A15 A(3,4,17) 124.1271 estimate D2E/DX2 ! ! A16 A(5,4,8) 88.6764 estimate D2E/DX2 ! ! A17 A(5,4,17) 123.6685 estimate D2E/DX2 ! ! A18 A(8,4,17) 102.6256 estimate D2E/DX2 ! ! A19 A(1,5,4) 99.8043 estimate D2E/DX2 ! ! A20 A(1,5,6) 108.1935 estimate D2E/DX2 ! ! A21 A(1,5,7) 116.2094 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.1935 estimate D2E/DX2 ! ! A23 A(4,5,7) 116.2094 estimate D2E/DX2 ! ! A24 A(6,5,7) 107.7133 estimate D2E/DX2 ! ! A25 A(4,8,9) 101.8714 estimate D2E/DX2 ! ! A26 A(4,8,12) 101.1659 estimate D2E/DX2 ! ! A27 A(4,8,16) 92.6773 estimate D2E/DX2 ! ! A28 A(9,8,12) 107.4187 estimate D2E/DX2 ! ! A29 A(9,8,16) 126.6626 estimate D2E/DX2 ! ! A30 A(12,8,16) 119.6649 estimate D2E/DX2 ! ! A31 A(1,9,8) 101.8714 estimate D2E/DX2 ! ! A32 A(1,9,10) 101.1659 estimate D2E/DX2 ! ! A33 A(1,9,15) 92.6773 estimate D2E/DX2 ! ! A34 A(8,9,10) 107.4187 estimate D2E/DX2 ! ! A35 A(8,9,15) 126.6626 estimate D2E/DX2 ! ! A36 A(10,9,15) 119.6649 estimate D2E/DX2 ! ! A37 A(9,10,11) 107.5059 estimate D2E/DX2 ! ! A38 A(9,10,14) 130.7721 estimate D2E/DX2 ! ! A39 A(11,10,14) 121.7199 estimate D2E/DX2 ! ! A40 A(10,11,12) 109.309 estimate D2E/DX2 ! ! A41 A(8,12,11) 107.5059 estimate D2E/DX2 ! ! A42 A(8,12,13) 130.7721 estimate D2E/DX2 ! ! A43 A(11,12,13) 121.7199 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 18.6243 estimate D2E/DX2 ! ! D2 D(5,1,2,19) -168.9322 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -73.2847 estimate D2E/DX2 ! ! D4 D(9,1,2,19) 99.1588 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 173.172 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -14.3845 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -27.9672 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 85.0074 estimate D2E/DX2 ! ! D9 D(2,1,5,7) -153.744 estimate D2E/DX2 ! ! D10 D(9,1,5,4) 73.0204 estimate D2E/DX2 ! ! D11 D(9,1,5,6) -174.005 estimate D2E/DX2 ! ! D12 D(9,1,5,7) -52.7564 estimate D2E/DX2 ! ! D13 D(20,1,5,4) 177.3389 estimate D2E/DX2 ! ! D14 D(20,1,5,6) -69.6865 estimate D2E/DX2 ! ! D15 D(20,1,5,7) 51.5621 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 67.7675 estimate D2E/DX2 ! ! D17 D(2,1,9,10) -42.9212 estimate D2E/DX2 ! ! D18 D(2,1,9,15) -163.869 estimate D2E/DX2 ! ! D19 D(5,1,9,8) -39.0119 estimate D2E/DX2 ! ! D20 D(5,1,9,10) -149.7005 estimate D2E/DX2 ! ! D21 D(5,1,9,15) 89.3516 estimate D2E/DX2 ! ! D22 D(20,1,9,8) -163.2824 estimate D2E/DX2 ! ! D23 D(20,1,9,10) 86.029 estimate D2E/DX2 ! ! D24 D(20,1,9,15) -34.9188 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 172.4275 estimate D2E/DX2 ! ! D27 D(19,2,3,4) -172.4275 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -18.6243 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 73.2847 estimate D2E/DX2 ! ! D31 D(2,3,4,17) -173.172 estimate D2E/DX2 ! ! D32 D(18,3,4,5) 168.9322 estimate D2E/DX2 ! ! D33 D(18,3,4,8) -99.1588 estimate D2E/DX2 ! ! D34 D(18,3,4,17) 14.3845 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 27.9672 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -85.0074 estimate D2E/DX2 ! ! D37 D(3,4,5,7) 153.744 estimate D2E/DX2 ! ! D38 D(8,4,5,1) -73.0204 estimate D2E/DX2 ! ! D39 D(8,4,5,6) 174.005 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 52.7564 estimate D2E/DX2 ! ! D41 D(17,4,5,1) -177.3389 estimate D2E/DX2 ! ! D42 D(17,4,5,6) 69.6865 estimate D2E/DX2 ! ! D43 D(17,4,5,7) -51.5621 estimate D2E/DX2 ! ! D44 D(3,4,8,9) -67.7675 estimate D2E/DX2 ! ! D45 D(3,4,8,12) 42.9212 estimate D2E/DX2 ! ! D46 D(3,4,8,16) 163.869 estimate D2E/DX2 ! ! D47 D(5,4,8,9) 39.0119 estimate D2E/DX2 ! ! D48 D(5,4,8,12) 149.7005 estimate D2E/DX2 ! ! D49 D(5,4,8,16) -89.3516 estimate D2E/DX2 ! ! D50 D(17,4,8,9) 163.2824 estimate D2E/DX2 ! ! D51 D(17,4,8,12) -86.029 estimate D2E/DX2 ! ! D52 D(17,4,8,16) 34.9188 estimate D2E/DX2 ! ! D53 D(4,8,9,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,8,9,10) 105.8634 estimate D2E/DX2 ! ! D55 D(4,8,9,15) -102.4729 estimate D2E/DX2 ! ! D56 D(12,8,9,1) -105.8634 estimate D2E/DX2 ! ! D57 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D58 D(12,8,9,15) 151.6637 estimate D2E/DX2 ! ! D59 D(16,8,9,1) 102.4729 estimate D2E/DX2 ! ! D60 D(16,8,9,10) -151.6637 estimate D2E/DX2 ! ! D61 D(16,8,9,15) 0.0 estimate D2E/DX2 ! ! D62 D(4,8,12,11) -100.8358 estimate D2E/DX2 ! ! D63 D(4,8,12,13) 78.6323 estimate D2E/DX2 ! ! D64 D(9,8,12,11) 5.5253 estimate D2E/DX2 ! ! D65 D(9,8,12,13) -175.0066 estimate D2E/DX2 ! ! D66 D(16,8,12,11) 159.5379 estimate D2E/DX2 ! ! D67 D(16,8,12,13) -20.994 estimate D2E/DX2 ! ! D68 D(1,9,10,11) 100.8358 estimate D2E/DX2 ! ! D69 D(1,9,10,14) -78.6323 estimate D2E/DX2 ! ! D70 D(8,9,10,11) -5.5253 estimate D2E/DX2 ! ! D71 D(8,9,10,14) 175.0066 estimate D2E/DX2 ! ! D72 D(15,9,10,11) -159.5379 estimate D2E/DX2 ! ! D73 D(15,9,10,14) 20.994 estimate D2E/DX2 ! ! D74 D(9,10,11,12) 9.1376 estimate D2E/DX2 ! ! D75 D(14,10,11,12) -171.336 estimate D2E/DX2 ! ! D76 D(10,11,12,8) -9.1376 estimate D2E/DX2 ! ! D77 D(10,11,12,13) 171.336 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.403358 3 6 0 1.325370 0.000000 1.858333 4 6 0 2.187293 0.000000 0.750857 5 6 0 1.371849 -0.462325 -0.434992 6 1 0 1.375887 -1.564781 -0.446757 7 1 0 1.708271 -0.118452 -1.415012 8 6 0 1.950183 2.089585 0.033819 9 6 0 0.627512 2.089585 -0.420229 10 6 0 -0.180770 2.836170 0.569720 11 8 0 0.657112 3.149874 1.647081 12 6 0 1.980036 2.836170 1.311484 13 8 0 2.901972 3.155627 2.011941 14 8 0 -1.338537 3.155627 0.556254 15 1 0 0.297718 2.035414 -1.449281 16 1 0 2.842473 2.035414 -0.575714 17 1 0 3.264524 -0.106742 0.818177 18 1 0 1.634525 0.116499 2.890982 19 1 0 -0.878212 0.116499 2.028407 20 1 0 -0.891457 -0.106742 -0.608494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403358 0.000000 3 C 2.282544 1.401288 0.000000 4 C 2.312582 2.282544 1.403358 0.000000 5 C 1.511599 2.339924 2.339924 1.511599 0.000000 6 H 2.131008 2.786491 2.786491 2.131008 1.102526 7 H 2.221369 3.297792 3.297792 2.221369 1.091727 8 C 2.858448 3.169419 2.843521 2.221876 2.658289 9 C 2.221876 2.843521 3.169419 2.858448 2.658289 10 C 2.898469 2.961671 3.460180 3.699243 3.781553 11 O 3.614745 3.226903 3.226903 3.614745 4.230114 12 C 3.699243 3.460180 2.961671 2.898469 3.781553 13 O 4.735750 4.330103 3.530899 3.472619 4.627995 14 O 3.472619 3.530899 4.330103 4.735750 4.627995 15 H 2.516339 3.516973 4.017374 3.543164 2.901938 16 H 3.543164 4.017374 3.516973 2.516339 2.901938 17 H 3.367184 3.318275 2.203097 1.084598 2.297628 18 H 3.323105 2.213204 1.084211 2.213428 3.386169 19 H 2.213428 1.084211 2.213204 3.323105 3.386169 20 H 1.084598 2.203097 3.318275 3.367184 2.297628 6 7 8 9 10 6 H 0.000000 7 H 1.771966 0.000000 8 C 3.730303 2.651992 0.000000 9 C 3.730303 2.651992 1.398434 0.000000 10 C 4.777529 4.029569 2.320677 1.480104 0.000000 11 O 5.208528 4.600359 2.323544 2.323544 1.400415 12 C 4.777529 4.029569 1.480104 2.320677 2.284578 13 O 5.536820 4.887588 2.440351 3.496436 3.418385 14 O 5.536820 4.887588 3.496436 2.440351 1.201107 15 H 3.889590 2.574873 2.221072 1.081964 2.224078 16 H 3.889590 2.574873 1.081964 2.221072 3.330650 17 H 2.700534 2.721984 2.677044 3.648471 4.537898 18 H 3.746212 4.313030 3.486559 3.983876 4.010009 19 H 3.746212 4.313030 3.983876 3.486559 3.163986 20 H 2.700534 2.721984 3.648471 2.677044 3.248692 11 12 13 14 15 11 O 0.000000 12 C 1.400415 0.000000 13 O 2.274325 1.201107 0.000000 14 O 2.274325 3.418385 4.483408 0.000000 15 H 3.310384 3.330650 4.474044 2.820350 0.000000 16 H 3.310384 2.224078 2.820350 4.474044 2.690520 17 H 4.253379 3.248692 3.492788 5.647994 4.304897 18 H 3.421110 3.163986 3.408142 4.850398 4.930231 19 H 3.421110 4.010009 4.850398 3.408142 4.142385 20 H 4.253379 4.537898 5.647994 3.492788 2.590346 16 17 18 19 20 16 H 0.000000 17 H 2.590346 0.000000 18 H 4.142385 2.646366 0.000000 19 H 4.930231 4.321661 2.656668 0.000000 20 H 4.304897 4.394038 4.321661 2.646366 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026392 1.615074 1.156291 2 6 0 -1.263389 1.301601 0.700644 3 6 0 -1.263389 1.301601 -0.700644 4 6 0 0.026392 1.615074 -1.156291 5 6 0 0.749809 2.266680 0.000000 6 1 0 0.501531 3.340887 0.000000 7 1 0 1.837866 2.177241 0.000000 8 6 0 1.104084 -0.273416 -0.699217 9 6 0 1.104084 -0.273416 0.699217 10 6 0 0.115562 -1.281989 1.142289 11 8 0 -0.536168 -1.763224 0.000000 12 6 0 0.115562 -1.281989 -1.142289 13 8 0 -0.161890 -1.678178 -2.241704 14 8 0 -0.161890 -1.678178 2.241704 15 1 0 1.933009 -0.016203 1.345260 16 1 0 1.933009 -0.016203 -1.345260 17 1 0 0.279176 1.786361 -2.197019 18 1 0 -2.087412 0.981437 -1.328334 19 1 0 -2.087412 0.981437 1.328334 20 1 0 0.279176 1.786361 2.197019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3855263 1.0756792 0.7967682 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.1517353822 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.35D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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") (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") 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.371213952 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0091 ********************************************************************** 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') (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20131 -19.14610 -19.14610 -10.32415 -10.32413 Alpha occ. eigenvalues -- -10.23465 -10.23464 -10.22555 -10.22500 -10.22249 Alpha occ. eigenvalues -- -10.21520 -10.21467 -1.12120 -1.05730 -1.01883 Alpha occ. eigenvalues -- -0.89760 -0.81690 -0.73857 -0.73563 -0.68172 Alpha occ. eigenvalues -- -0.61506 -0.58806 -0.57387 -0.55622 -0.54482 Alpha occ. eigenvalues -- -0.49835 -0.48589 -0.45890 -0.45758 -0.43814 Alpha occ. eigenvalues -- -0.42676 -0.41506 -0.40504 -0.40295 -0.39860 Alpha occ. eigenvalues -- -0.38841 -0.38431 -0.34312 -0.31632 -0.29647 Alpha occ. eigenvalues -- -0.27460 -0.26823 -0.25941 Alpha virt. eigenvalues -- -0.06522 -0.04756 0.00905 0.05689 0.07545 Alpha virt. eigenvalues -- 0.11147 0.11446 0.12666 0.12956 0.14207 Alpha virt. eigenvalues -- 0.15335 0.16294 0.17013 0.17677 0.18679 Alpha virt. eigenvalues -- 0.20318 0.20804 0.24683 0.28922 0.29922 Alpha virt. eigenvalues -- 0.32056 0.33297 0.37274 0.38778 0.42256 Alpha virt. eigenvalues -- 0.45088 0.48736 0.50408 0.51989 0.53286 Alpha virt. eigenvalues -- 0.54401 0.54678 0.56295 0.56860 0.58556 Alpha virt. eigenvalues -- 0.59645 0.61115 0.64968 0.65806 0.68022 Alpha virt. eigenvalues -- 0.68109 0.68729 0.72018 0.73158 0.76304 Alpha virt. eigenvalues -- 0.77318 0.78143 0.81145 0.81159 0.81831 Alpha virt. eigenvalues -- 0.81994 0.82372 0.83983 0.84861 0.87534 Alpha virt. eigenvalues -- 0.87918 0.90257 0.93396 0.94526 0.94554 Alpha virt. eigenvalues -- 0.96675 0.98150 1.02541 1.05203 1.06046 Alpha virt. eigenvalues -- 1.08709 1.09180 1.12581 1.15585 1.17792 Alpha virt. eigenvalues -- 1.21906 1.21925 1.30311 1.31046 1.35796 Alpha virt. eigenvalues -- 1.36653 1.37472 1.39482 1.41916 1.45478 Alpha virt. eigenvalues -- 1.47939 1.49047 1.50189 1.51708 1.51817 Alpha virt. eigenvalues -- 1.61828 1.62705 1.71103 1.72885 1.77423 Alpha virt. eigenvalues -- 1.77556 1.78286 1.78358 1.81047 1.82275 Alpha virt. eigenvalues -- 1.82973 1.83420 1.89944 1.90136 1.92801 Alpha virt. eigenvalues -- 1.95368 1.97027 2.00609 2.04234 2.04996 Alpha virt. eigenvalues -- 2.07009 2.08353 2.08402 2.12089 2.13268 Alpha virt. eigenvalues -- 2.14863 2.23058 2.24861 2.25110 2.27793 Alpha virt. eigenvalues -- 2.28805 2.35422 2.35651 2.38157 2.38430 Alpha virt. eigenvalues -- 2.44942 2.45581 2.47942 2.56462 2.60325 Alpha virt. eigenvalues -- 2.62201 2.63985 2.66055 2.66079 2.68521 Alpha virt. eigenvalues -- 2.69444 2.72923 2.78387 2.83474 2.89662 Alpha virt. eigenvalues -- 2.91291 2.95112 2.99467 3.03026 3.14442 Alpha virt. eigenvalues -- 3.23230 4.04494 4.06863 4.12499 4.25347 Alpha virt. eigenvalues -- 4.28610 4.36827 4.42563 4.53036 4.54482 Alpha virt. eigenvalues -- 4.60167 4.64902 4.90520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060658 0.521913 -0.051698 -0.073200 0.362641 -0.025840 2 C 0.521913 4.896532 0.528098 -0.051698 -0.067450 -0.002640 3 C -0.051698 0.528098 4.896532 0.521913 -0.067450 -0.002640 4 C -0.073200 -0.051698 0.521913 5.060658 0.362641 -0.025840 5 C 0.362641 -0.067450 -0.067450 0.362641 5.114615 0.348170 6 H -0.025840 -0.002640 -0.002640 -0.025840 0.348170 0.546102 7 H -0.033848 0.005246 0.005246 -0.033848 0.366664 -0.030905 8 C -0.032019 -0.028829 -0.001069 0.102898 -0.025021 0.003148 9 C 0.102898 -0.001069 -0.028829 -0.032019 -0.025021 0.003148 10 C -0.006639 -0.001135 -0.000447 -0.000137 0.000846 -0.000029 11 O -0.001827 0.003256 0.003256 -0.001827 0.000124 -0.000001 12 C -0.000137 -0.000447 -0.001135 -0.006639 0.000846 -0.000029 13 O 0.000012 0.000136 -0.001787 -0.001538 0.000075 -0.000001 14 O -0.001538 -0.001787 0.000136 0.000012 0.000075 -0.000001 15 H -0.008531 0.000297 0.000553 0.000817 -0.002816 0.000050 16 H 0.000817 0.000553 0.000297 -0.008531 -0.002816 0.000050 17 H 0.004886 0.006894 -0.038952 0.368465 -0.041188 0.000326 18 H 0.006017 -0.044658 0.372153 -0.048370 0.006254 -0.000196 19 H -0.048370 0.372153 -0.044658 0.006017 0.006254 -0.000196 20 H 0.368465 -0.038952 0.006894 0.004886 -0.041188 0.000326 7 8 9 10 11 12 1 C -0.033848 -0.032019 0.102898 -0.006639 -0.001827 -0.000137 2 C 0.005246 -0.028829 -0.001069 -0.001135 0.003256 -0.000447 3 C 0.005246 -0.001069 -0.028829 -0.000447 0.003256 -0.001135 4 C -0.033848 0.102898 -0.032019 -0.000137 -0.001827 -0.006639 5 C 0.366664 -0.025021 -0.025021 0.000846 0.000124 0.000846 6 H -0.030905 0.003148 0.003148 -0.000029 -0.000001 -0.000029 7 H 0.565902 -0.002733 -0.002733 0.000358 0.000003 0.000358 8 C -0.002733 5.413643 0.357639 -0.031665 -0.098778 0.327707 9 C -0.002733 0.357639 5.413643 0.327707 -0.098778 -0.031665 10 C 0.000358 -0.031665 0.327707 4.295429 0.211429 -0.020261 11 O 0.000003 -0.098778 -0.098778 0.211429 8.368599 0.211429 12 C 0.000358 0.327707 -0.031665 -0.020261 0.211429 4.295429 13 O 0.000001 -0.073996 0.003576 0.000139 -0.065631 0.616262 14 O 0.000001 0.003576 -0.073996 0.616262 -0.065631 0.000139 15 H 0.000981 -0.030618 0.359547 -0.025766 0.002671 0.003617 16 H 0.000981 0.359547 -0.030618 0.003617 0.002671 -0.025766 17 H -0.001098 -0.012761 0.001778 -0.000017 0.000003 -0.000290 18 H -0.000110 0.000174 -0.000250 -0.000084 -0.000079 0.001105 19 H -0.000110 -0.000250 0.000174 0.001105 -0.000079 -0.000084 20 H -0.001098 0.001778 -0.012761 -0.000290 0.000003 -0.000017 13 14 15 16 17 18 1 C 0.000012 -0.001538 -0.008531 0.000817 0.004886 0.006017 2 C 0.000136 -0.001787 0.000297 0.000553 0.006894 -0.044658 3 C -0.001787 0.000136 0.000553 0.000297 -0.038952 0.372153 4 C -0.001538 0.000012 0.000817 -0.008531 0.368465 -0.048370 5 C 0.000075 0.000075 -0.002816 -0.002816 -0.041188 0.006254 6 H -0.000001 -0.000001 0.000050 0.000050 0.000326 -0.000196 7 H 0.000001 0.000001 0.000981 0.000981 -0.001098 -0.000110 8 C -0.073996 0.003576 -0.030618 0.359547 -0.012761 0.000174 9 C 0.003576 -0.073996 0.359547 -0.030618 0.001778 -0.000250 10 C 0.000139 0.616262 -0.025766 0.003617 -0.000017 -0.000084 11 O -0.065631 -0.065631 0.002671 0.002671 0.000003 -0.000079 12 C 0.616262 0.000139 0.003617 -0.025766 -0.000290 0.001105 13 O 7.975466 -0.000026 -0.000033 0.000375 0.000666 0.000304 14 O -0.000026 7.975466 0.000375 -0.000033 0.000000 0.000002 15 H -0.000033 0.000375 0.524157 -0.002415 -0.000043 0.000004 16 H 0.000375 -0.000033 -0.002415 0.524157 -0.000799 -0.000046 17 H 0.000666 0.000000 -0.000043 -0.000799 0.552470 -0.003290 18 H 0.000304 0.000002 0.000004 -0.000046 -0.003290 0.547843 19 H 0.000002 0.000304 -0.000046 0.000004 -0.000113 -0.002998 20 H 0.000000 0.000666 -0.000799 -0.000043 -0.000128 -0.000113 19 20 1 C -0.048370 0.368465 2 C 0.372153 -0.038952 3 C -0.044658 0.006894 4 C 0.006017 0.004886 5 C 0.006254 -0.041188 6 H -0.000196 0.000326 7 H -0.000110 -0.001098 8 C -0.000250 0.001778 9 C 0.000174 -0.012761 10 C 0.001105 -0.000290 11 O -0.000079 0.000003 12 C -0.000084 -0.000017 13 O 0.000002 0.000000 14 O 0.000304 0.000666 15 H -0.000046 -0.000799 16 H 0.000004 -0.000043 17 H -0.000113 -0.000128 18 H -0.002998 -0.000113 19 H 0.547843 -0.003290 20 H -0.003290 0.552470 Mulliken charges: 1 1 C -0.144658 2 C -0.096413 3 C -0.096413 4 C -0.144658 5 C -0.296255 6 H 0.186995 7 H 0.160744 8 C -0.232368 9 C -0.232368 10 C 0.629579 11 O -0.470813 12 C 0.629579 13 O -0.454000 14 O -0.454000 15 H 0.177997 16 H 0.177997 17 H 0.163191 18 H 0.166336 19 H 0.166336 20 H 0.163191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018534 2 C 0.069923 3 C 0.069923 4 C 0.018534 5 C 0.051485 8 C -0.054372 9 C -0.054372 10 C 0.629579 11 O -0.470813 12 C 0.629579 13 O -0.454000 14 O -0.454000 Electronic spatial extent (au): = 1577.2848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0370 Y= 5.6125 Z= 0.0000 Tot= 5.9708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1958 YY= -71.9731 ZZ= -76.1279 XY= -1.6776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9031 YY= -1.8741 ZZ= -6.0289 XY= -1.6776 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3468 YYY= 2.8321 ZZZ= 0.0000 XYY= 10.3416 XXY= -2.5696 XXZ= 0.0000 XZZ= 3.2824 YZZ= 25.4699 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2757 YYYY= -970.6713 ZZZZ= -743.2064 XXXY= 7.7795 XXXZ= 0.0000 YYYX= 9.4480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -224.1355 XXZZ= -155.6876 YYZZ= -310.2745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.9895 N-N= 7.061517353822D+02 E-N=-2.749040773844D+03 KE= 5.682135613880D+02 Symmetry A' KE= 3.399539687001D+02 Symmetry A" KE= 2.282595926879D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000062236 0.000008547 0.000059285 2 6 0.000055857 -0.000001982 0.000005952 3 6 -0.000047736 -0.000001982 -0.000029610 4 6 -0.000085526 0.000008547 0.000008561 5 6 0.000003070 -0.000109650 -0.000008943 6 1 0.000004701 0.000010571 -0.000013695 7 1 0.000000675 0.000043578 -0.000001967 8 6 0.000386498 -0.000011653 0.000150867 9 6 -0.000397670 -0.000011653 -0.000118323 10 6 0.000049832 -0.000035915 0.000000436 11 8 -0.000009543 0.000010227 0.000027799 12 6 -0.000039593 -0.000035915 -0.000030262 13 8 0.000019365 0.000011736 -0.000006214 14 8 -0.000011465 0.000011736 -0.000016798 15 1 -0.000003693 0.000031530 0.000000648 16 1 0.000002516 0.000031530 0.000002780 17 1 -0.000011404 0.000028576 -0.000014241 18 1 0.000008011 -0.000008202 -0.000003980 19 1 -0.000003878 -0.000008202 -0.000008061 20 1 0.000017746 0.000028576 -0.000004235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397670 RMS 0.000081072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000277633 RMS 0.000029646 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00882 0.01146 0.01167 0.01421 0.01660 Eigenvalues --- 0.02072 0.02077 0.02332 0.02989 0.03335 Eigenvalues --- 0.03488 0.03949 0.03990 0.04531 0.05257 Eigenvalues --- 0.05847 0.06305 0.06540 0.06645 0.07003 Eigenvalues --- 0.07072 0.07549 0.07857 0.09530 0.09592 Eigenvalues --- 0.10785 0.12954 0.13975 0.15671 0.15828 Eigenvalues --- 0.16516 0.20609 0.24999 0.24999 0.25628 Eigenvalues --- 0.27535 0.32352 0.33404 0.33603 0.34614 Eigenvalues --- 0.35444 0.35444 0.35490 0.35490 0.35758 Eigenvalues --- 0.35758 0.37424 0.38606 0.39480 0.44233 Eigenvalues --- 0.44289 0.45131 1.04269 1.04269 Eigenvectors required to have negative eigenvalues: D24 D52 D18 D46 D22 1 0.20223 0.20223 0.19931 0.19931 0.19750 D50 D23 D51 D16 D44 1 0.19750 0.19667 0.19667 0.19457 0.19457 RFO step: Lambda0=8.819368582D-03 Lambda=-5.08052778D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020840 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.17D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65196 -0.00002 0.00000 -0.00005 -0.00005 2.65192 R2 2.85651 0.00001 0.00000 -0.00003 -0.00003 2.85648 R3 4.19874 -0.00001 0.00000 -0.00010 -0.00010 4.19864 R4 2.04959 -0.00002 0.00000 -0.00004 -0.00004 2.04955 R5 2.64805 -0.00006 0.00000 -0.00016 -0.00016 2.64789 R6 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R7 2.65196 -0.00002 0.00000 -0.00005 -0.00005 2.65192 R8 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R9 2.85651 0.00001 0.00000 -0.00003 -0.00003 2.85648 R10 4.19874 -0.00001 0.00000 -0.00010 -0.00010 4.19864 R11 2.04959 -0.00002 0.00000 -0.00004 -0.00004 2.04955 R12 2.08347 -0.00001 0.00000 -0.00002 -0.00002 2.08345 R13 2.06306 0.00001 0.00000 0.00003 0.00003 2.06310 R14 2.64266 0.00028 0.00000 0.00074 0.00074 2.64339 R15 2.79699 -0.00005 0.00000 -0.00012 -0.00012 2.79688 R16 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 R17 2.79699 -0.00005 0.00000 -0.00012 -0.00012 2.79688 R18 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 R19 2.64640 0.00004 0.00000 0.00003 0.00003 2.64644 R20 2.26976 0.00001 0.00000 0.00001 0.00001 2.26978 R21 2.64640 0.00004 0.00000 0.00003 0.00003 2.64644 R22 2.26976 0.00001 0.00000 0.00001 0.00001 2.26978 A1 1.86269 0.00000 0.00000 0.00013 0.00013 1.86283 A2 1.76107 0.00002 0.00000 0.00011 0.00011 1.76119 A3 2.16643 0.00000 0.00000 -0.00001 -0.00001 2.16642 A4 1.54770 0.00003 0.00000 0.00012 0.00012 1.54781 A5 2.15842 0.00000 0.00000 -0.00006 -0.00006 2.15837 A6 1.79115 -0.00004 0.00000 -0.00031 -0.00031 1.79084 A7 1.90147 0.00001 0.00000 -0.00005 -0.00005 1.90143 A8 2.18524 -0.00001 0.00000 -0.00002 -0.00002 2.18521 A9 2.18822 0.00000 0.00000 0.00007 0.00007 2.18829 A10 1.90147 0.00001 0.00000 -0.00005 -0.00005 1.90143 A11 2.18822 0.00000 0.00000 0.00007 0.00007 2.18829 A12 2.18524 -0.00001 0.00000 -0.00002 -0.00002 2.18521 A13 1.86269 0.00000 0.00000 0.00013 0.00013 1.86283 A14 1.76107 0.00002 0.00000 0.00011 0.00011 1.76119 A15 2.16643 0.00000 0.00000 -0.00001 -0.00001 2.16642 A16 1.54770 0.00003 0.00000 0.00012 0.00012 1.54781 A17 2.15842 0.00000 0.00000 -0.00006 -0.00006 2.15837 A18 1.79115 -0.00004 0.00000 -0.00031 -0.00031 1.79084 A19 1.74191 -0.00002 0.00000 -0.00021 -0.00021 1.74170 A20 1.88833 0.00001 0.00000 0.00021 0.00021 1.88855 A21 2.02824 0.00000 0.00000 -0.00019 -0.00019 2.02805 A22 1.88833 0.00001 0.00000 0.00021 0.00021 1.88855 A23 2.02824 0.00000 0.00000 -0.00019 -0.00019 2.02805 A24 1.87995 0.00000 0.00000 0.00018 0.00018 1.88013 A25 1.77799 -0.00004 0.00000 -0.00014 -0.00014 1.77785 A26 1.76568 0.00003 0.00000 0.00009 0.00009 1.76577 A27 1.61752 0.00002 0.00000 0.00026 0.00026 1.61779 A28 1.87481 -0.00003 0.00000 -0.00011 -0.00011 1.87470 A29 2.21068 0.00002 0.00000 0.00005 0.00005 2.21073 A30 2.08855 0.00001 0.00000 -0.00006 -0.00006 2.08849 A31 1.77799 -0.00004 0.00000 -0.00014 -0.00014 1.77785 A32 1.76568 0.00003 0.00000 0.00009 0.00009 1.76577 A33 1.61752 0.00002 0.00000 0.00026 0.00026 1.61779 A34 1.87481 -0.00003 0.00000 -0.00011 -0.00011 1.87470 A35 2.21068 0.00002 0.00000 0.00005 0.00005 2.21073 A36 2.08855 0.00001 0.00000 -0.00006 -0.00006 2.08849 A37 1.87633 0.00001 0.00000 0.00011 0.00011 1.87644 A38 2.28240 -0.00002 0.00000 -0.00012 -0.00012 2.28229 A39 2.12441 0.00001 0.00000 0.00001 0.00001 2.12443 A40 1.90780 0.00003 0.00000 0.00002 0.00002 1.90783 A41 1.87633 0.00001 0.00000 0.00011 0.00011 1.87644 A42 2.28240 -0.00002 0.00000 -0.00012 -0.00012 2.28229 A43 2.12441 0.00001 0.00000 0.00001 0.00001 2.12443 D1 0.32505 0.00001 0.00000 0.00007 0.00007 0.32512 D2 -2.94842 0.00002 0.00000 0.00009 0.00009 -2.94833 D3 -1.27906 -0.00003 0.00000 -0.00012 -0.00012 -1.27918 D4 1.73065 -0.00003 0.00000 -0.00009 -0.00009 1.73055 D5 3.02242 0.00001 0.00000 0.00020 0.00020 3.02263 D6 -0.25106 0.00001 0.00000 0.00023 0.00023 -0.25083 D7 -0.48812 -0.00001 0.00000 -0.00005 -0.00005 -0.48817 D8 1.48366 -0.00001 0.00000 0.00017 0.00017 1.48383 D9 -2.68334 0.00000 0.00000 0.00044 0.00045 -2.68289 D10 1.27445 0.00002 0.00000 0.00011 0.00011 1.27456 D11 -3.03696 0.00002 0.00000 0.00033 0.00033 -3.03663 D12 -0.92077 0.00003 0.00000 0.00060 0.00060 -0.92017 D13 3.09515 0.00000 0.00000 -0.00020 -0.00020 3.09495 D14 -1.21626 0.00000 0.00000 0.00002 0.00002 -1.21624 D15 0.89993 0.00001 0.00000 0.00029 0.00029 0.90022 D16 1.18277 0.00000 0.00000 0.00005 0.00006 1.18282 D17 -0.74912 0.00003 0.00000 0.00018 0.00018 -0.74893 D18 -2.86005 0.00001 0.00000 0.00016 0.00016 -2.85989 D19 -0.68089 -0.00001 0.00000 -0.00011 -0.00011 -0.68099 D20 -2.61277 0.00002 0.00000 0.00002 0.00002 -2.61275 D21 1.55948 0.00000 0.00000 0.00000 0.00000 1.55948 D22 -2.84981 -0.00001 0.00000 -0.00004 -0.00004 -2.84985 D23 1.50149 0.00002 0.00000 0.00009 0.00009 1.50158 D24 -0.60945 0.00000 0.00000 0.00007 0.00007 -0.60938 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.00943 0.00000 0.00000 0.00001 0.00001 3.00944 D27 -3.00943 0.00000 0.00000 -0.00001 -0.00001 -3.00944 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.32505 -0.00001 0.00000 -0.00007 -0.00007 -0.32512 D30 1.27906 0.00003 0.00000 0.00012 0.00012 1.27918 D31 -3.02242 -0.00001 0.00000 -0.00020 -0.00020 -3.02263 D32 2.94842 -0.00002 0.00000 -0.00009 -0.00009 2.94833 D33 -1.73065 0.00003 0.00000 0.00009 0.00009 -1.73055 D34 0.25106 -0.00001 0.00000 -0.00023 -0.00023 0.25083 D35 0.48812 0.00001 0.00000 0.00005 0.00005 0.48817 D36 -1.48366 0.00001 0.00000 -0.00017 -0.00017 -1.48383 D37 2.68334 0.00000 0.00000 -0.00044 -0.00045 2.68289 D38 -1.27445 -0.00002 0.00000 -0.00011 -0.00011 -1.27456 D39 3.03696 -0.00002 0.00000 -0.00033 -0.00033 3.03663 D40 0.92077 -0.00003 0.00000 -0.00060 -0.00060 0.92017 D41 -3.09515 0.00000 0.00000 0.00020 0.00020 -3.09495 D42 1.21626 0.00000 0.00000 -0.00002 -0.00002 1.21624 D43 -0.89993 -0.00001 0.00000 -0.00029 -0.00029 -0.90022 D44 -1.18277 0.00000 0.00000 -0.00006 -0.00006 -1.18282 D45 0.74912 -0.00003 0.00000 -0.00018 -0.00018 0.74893 D46 2.86005 -0.00001 0.00000 -0.00016 -0.00016 2.85989 D47 0.68089 0.00001 0.00000 0.00010 0.00011 0.68099 D48 2.61277 -0.00002 0.00000 -0.00002 -0.00002 2.61275 D49 -1.55948 0.00000 0.00000 0.00000 0.00000 -1.55948 D50 2.84981 0.00001 0.00000 0.00004 0.00004 2.84985 D51 -1.50149 -0.00002 0.00000 -0.00009 -0.00009 -1.50158 D52 0.60945 0.00000 0.00000 -0.00007 -0.00007 0.60938 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.84767 0.00001 0.00000 0.00001 0.00001 1.84768 D55 -1.78849 0.00000 0.00000 -0.00025 -0.00025 -1.78874 D56 -1.84767 -0.00001 0.00000 -0.00001 -0.00001 -1.84768 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.64703 -0.00001 0.00000 -0.00027 -0.00027 2.64677 D59 1.78849 0.00000 0.00000 0.00025 0.00025 1.78874 D60 -2.64703 0.00001 0.00000 0.00027 0.00027 -2.64677 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.75992 0.00003 0.00000 0.00005 0.00005 -1.75987 D63 1.37239 0.00004 0.00000 0.00093 0.00093 1.37332 D64 0.09644 -0.00001 0.00000 -0.00010 -0.00010 0.09634 D65 -3.05444 0.00000 0.00000 0.00078 0.00078 -3.05366 D66 2.78446 -0.00001 0.00000 -0.00030 -0.00030 2.78416 D67 -0.36641 -0.00001 0.00000 0.00058 0.00057 -0.36584 D68 1.75992 -0.00003 0.00000 -0.00005 -0.00005 1.75987 D69 -1.37239 -0.00004 0.00000 -0.00093 -0.00093 -1.37332 D70 -0.09644 0.00001 0.00000 0.00010 0.00010 -0.09634 D71 3.05444 0.00000 0.00000 -0.00078 -0.00078 3.05366 D72 -2.78446 0.00001 0.00000 0.00030 0.00030 -2.78416 D73 0.36641 0.00001 0.00000 -0.00058 -0.00057 0.36584 D74 0.15948 -0.00001 0.00000 -0.00015 -0.00015 0.15933 D75 -2.99038 0.00000 0.00000 0.00063 0.00063 -2.98975 D76 -0.15948 0.00001 0.00000 0.00015 0.00015 -0.15933 D77 2.99038 0.00000 0.00000 -0.00063 -0.00063 2.98975 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.540203D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4034 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 2.2219 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0846 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4013 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.0842 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0842 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5116 -DE/DX = 0.0 ! ! R10 R(4,8) 2.2219 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1025 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3984 -DE/DX = 0.0003 ! ! R15 R(8,12) 1.4801 -DE/DX = 0.0 ! ! R16 R(8,16) 1.082 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4801 -DE/DX = 0.0 ! ! R18 R(9,15) 1.082 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4004 -DE/DX = 0.0 ! ! R20 R(10,14) 1.2011 -DE/DX = 0.0 ! ! R21 R(11,12) 1.4004 -DE/DX = 0.0 ! ! R22 R(12,13) 1.2011 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7245 -DE/DX = 0.0 ! ! A2 A(2,1,9) 100.9022 -DE/DX = 0.0 ! ! A3 A(2,1,20) 124.1271 -DE/DX = 0.0 ! ! A4 A(5,1,9) 88.6764 -DE/DX = 0.0 ! ! A5 A(5,1,20) 123.6685 -DE/DX = 0.0 ! ! A6 A(9,1,20) 102.6256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9464 -DE/DX = 0.0 ! ! A8 A(1,2,19) 125.2048 -DE/DX = 0.0 ! ! A9 A(3,2,19) 125.3758 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9464 -DE/DX = 0.0 ! ! A11 A(2,3,18) 125.3758 -DE/DX = 0.0 ! ! A12 A(4,3,18) 125.2048 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.7245 -DE/DX = 0.0 ! ! A14 A(3,4,8) 100.9022 -DE/DX = 0.0 ! ! A15 A(3,4,17) 124.1271 -DE/DX = 0.0 ! ! A16 A(5,4,8) 88.6764 -DE/DX = 0.0 ! ! A17 A(5,4,17) 123.6685 -DE/DX = 0.0 ! ! A18 A(8,4,17) 102.6256 -DE/DX = 0.0 ! ! A19 A(1,5,4) 99.8043 -DE/DX = 0.0 ! ! A20 A(1,5,6) 108.1935 -DE/DX = 0.0 ! ! A21 A(1,5,7) 116.2094 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.1935 -DE/DX = 0.0 ! ! A23 A(4,5,7) 116.2094 -DE/DX = 0.0 ! ! A24 A(6,5,7) 107.7133 -DE/DX = 0.0 ! ! A25 A(4,8,9) 101.8714 -DE/DX = 0.0 ! ! A26 A(4,8,12) 101.1659 -DE/DX = 0.0 ! ! A27 A(4,8,16) 92.6773 -DE/DX = 0.0 ! ! A28 A(9,8,12) 107.4187 -DE/DX = 0.0 ! ! A29 A(9,8,16) 126.6626 -DE/DX = 0.0 ! ! A30 A(12,8,16) 119.6649 -DE/DX = 0.0 ! ! A31 A(1,9,8) 101.8714 -DE/DX = 0.0 ! ! A32 A(1,9,10) 101.1659 -DE/DX = 0.0 ! ! A33 A(1,9,15) 92.6773 -DE/DX = 0.0 ! ! A34 A(8,9,10) 107.4187 -DE/DX = 0.0 ! ! A35 A(8,9,15) 126.6626 -DE/DX = 0.0 ! ! A36 A(10,9,15) 119.6649 -DE/DX = 0.0 ! ! A37 A(9,10,11) 107.5059 -DE/DX = 0.0 ! ! A38 A(9,10,14) 130.7721 -DE/DX = 0.0 ! ! A39 A(11,10,14) 121.7199 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.309 -DE/DX = 0.0 ! ! A41 A(8,12,11) 107.5059 -DE/DX = 0.0 ! ! A42 A(8,12,13) 130.7721 -DE/DX = 0.0 ! ! A43 A(11,12,13) 121.7199 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 18.6243 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -168.9322 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -73.2847 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 99.1588 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 173.172 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -14.3845 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -27.9672 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 85.0074 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -153.744 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 73.0204 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -174.005 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -52.7564 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 177.3389 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -69.6865 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 51.5621 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 67.7675 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -42.9212 -DE/DX = 0.0 ! ! D18 D(2,1,9,15) -163.869 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -39.0119 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -149.7005 -DE/DX = 0.0 ! ! D21 D(5,1,9,15) 89.3516 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -163.2824 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 86.029 -DE/DX = 0.0 ! ! D24 D(20,1,9,15) -34.9188 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 172.4275 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -172.4275 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -18.6243 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 73.2847 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -173.172 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 168.9322 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -99.1588 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 14.3845 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 27.9672 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -85.0074 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 153.744 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -73.0204 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 174.005 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 52.7564 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) -177.3389 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 69.6865 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -51.5621 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -67.7675 -DE/DX = 0.0 ! ! D45 D(3,4,8,12) 42.9212 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 163.869 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 39.0119 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) 149.7005 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) -89.3516 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 163.2824 -DE/DX = 0.0 ! ! D51 D(17,4,8,12) -86.029 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) 34.9188 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 105.8634 -DE/DX = 0.0 ! ! D55 D(4,8,9,15) -102.4729 -DE/DX = 0.0 ! ! D56 D(12,8,9,1) -105.8634 -DE/DX = 0.0 ! ! D57 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(12,8,9,15) 151.6637 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) 102.4729 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) -151.6637 -DE/DX = 0.0 ! ! D61 D(16,8,9,15) 0.0 -DE/DX = 0.0 ! ! D62 D(4,8,12,11) -100.8358 -DE/DX = 0.0 ! ! D63 D(4,8,12,13) 78.6323 -DE/DX = 0.0 ! ! D64 D(9,8,12,11) 5.5253 -DE/DX = 0.0 ! ! D65 D(9,8,12,13) -175.0066 -DE/DX = 0.0 ! ! D66 D(16,8,12,11) 159.5379 -DE/DX = 0.0 ! ! D67 D(16,8,12,13) -20.994 -DE/DX = 0.0 ! ! D68 D(1,9,10,11) 100.8358 -DE/DX = 0.0 ! ! D69 D(1,9,10,14) -78.6323 -DE/DX = 0.0 ! ! D70 D(8,9,10,11) -5.5253 -DE/DX = 0.0 ! ! D71 D(8,9,10,14) 175.0066 -DE/DX = 0.0 ! ! D72 D(15,9,10,11) -159.5379 -DE/DX = 0.0 ! ! D73 D(15,9,10,14) 20.994 -DE/DX = 0.0 ! ! D74 D(9,10,11,12) 9.1376 -DE/DX = 0.0 ! ! D75 D(14,10,11,12) -171.336 -DE/DX = 0.0 ! ! D76 D(10,11,12,8) -9.1376 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 171.336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.403358 3 6 0 1.325370 0.000000 1.858333 4 6 0 2.187293 0.000000 0.750857 5 6 0 1.371849 -0.462325 -0.434992 6 1 0 1.375887 -1.564781 -0.446757 7 1 0 1.708271 -0.118452 -1.415012 8 6 0 1.950183 2.089585 0.033819 9 6 0 0.627512 2.089585 -0.420229 10 6 0 -0.180770 2.836170 0.569720 11 8 0 0.657112 3.149874 1.647081 12 6 0 1.980036 2.836170 1.311484 13 8 0 2.901972 3.155627 2.011941 14 8 0 -1.338537 3.155627 0.556254 15 1 0 0.297718 2.035414 -1.449281 16 1 0 2.842473 2.035414 -0.575714 17 1 0 3.264524 -0.106742 0.818177 18 1 0 1.634525 0.116499 2.890982 19 1 0 -0.878212 0.116499 2.028407 20 1 0 -0.891457 -0.106742 -0.608494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403358 0.000000 3 C 2.282544 1.401288 0.000000 4 C 2.312582 2.282544 1.403358 0.000000 5 C 1.511599 2.339924 2.339924 1.511599 0.000000 6 H 2.131008 2.786491 2.786491 2.131008 1.102526 7 H 2.221369 3.297792 3.297792 2.221369 1.091727 8 C 2.858448 3.169419 2.843521 2.221876 2.658289 9 C 2.221876 2.843521 3.169419 2.858448 2.658289 10 C 2.898469 2.961671 3.460180 3.699243 3.781553 11 O 3.614745 3.226903 3.226903 3.614745 4.230114 12 C 3.699243 3.460180 2.961671 2.898469 3.781553 13 O 4.735750 4.330103 3.530899 3.472619 4.627995 14 O 3.472619 3.530899 4.330103 4.735750 4.627995 15 H 2.516339 3.516973 4.017374 3.543164 2.901938 16 H 3.543164 4.017374 3.516973 2.516339 2.901938 17 H 3.367184 3.318275 2.203097 1.084598 2.297628 18 H 3.323105 2.213204 1.084211 2.213428 3.386169 19 H 2.213428 1.084211 2.213204 3.323105 3.386169 20 H 1.084598 2.203097 3.318275 3.367184 2.297628 6 7 8 9 10 6 H 0.000000 7 H 1.771966 0.000000 8 C 3.730303 2.651992 0.000000 9 C 3.730303 2.651992 1.398434 0.000000 10 C 4.777529 4.029569 2.320677 1.480104 0.000000 11 O 5.208528 4.600359 2.323544 2.323544 1.400415 12 C 4.777529 4.029569 1.480104 2.320677 2.284578 13 O 5.536820 4.887588 2.440351 3.496436 3.418385 14 O 5.536820 4.887588 3.496436 2.440351 1.201107 15 H 3.889590 2.574873 2.221072 1.081964 2.224078 16 H 3.889590 2.574873 1.081964 2.221072 3.330650 17 H 2.700534 2.721984 2.677044 3.648471 4.537898 18 H 3.746212 4.313030 3.486559 3.983876 4.010009 19 H 3.746212 4.313030 3.983876 3.486559 3.163986 20 H 2.700534 2.721984 3.648471 2.677044 3.248692 11 12 13 14 15 11 O 0.000000 12 C 1.400415 0.000000 13 O 2.274325 1.201107 0.000000 14 O 2.274325 3.418385 4.483408 0.000000 15 H 3.310384 3.330650 4.474044 2.820350 0.000000 16 H 3.310384 2.224078 2.820350 4.474044 2.690520 17 H 4.253379 3.248692 3.492788 5.647994 4.304897 18 H 3.421110 3.163986 3.408142 4.850398 4.930231 19 H 3.421110 4.010009 4.850398 3.408142 4.142385 20 H 4.253379 4.537898 5.647994 3.492788 2.590346 16 17 18 19 20 16 H 0.000000 17 H 2.590346 0.000000 18 H 4.142385 2.646366 0.000000 19 H 4.930231 4.321661 2.656668 0.000000 20 H 4.304897 4.394038 4.321661 2.646366 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026392 1.615074 1.156291 2 6 0 -1.263389 1.301601 0.700644 3 6 0 -1.263389 1.301601 -0.700644 4 6 0 0.026392 1.615074 -1.156291 5 6 0 0.749809 2.266680 0.000000 6 1 0 0.501531 3.340887 0.000000 7 1 0 1.837866 2.177241 0.000000 8 6 0 1.104084 -0.273416 -0.699217 9 6 0 1.104084 -0.273416 0.699217 10 6 0 0.115562 -1.281989 1.142289 11 8 0 -0.536168 -1.763224 0.000000 12 6 0 0.115562 -1.281989 -1.142289 13 8 0 -0.161890 -1.678178 -2.241704 14 8 0 -0.161890 -1.678178 2.241704 15 1 0 1.933009 -0.016203 1.345260 16 1 0 1.933009 -0.016203 -1.345260 17 1 0 0.279176 1.786361 -2.197019 18 1 0 -2.087412 0.981437 -1.328334 19 1 0 -2.087412 0.981437 1.328334 20 1 0 0.279176 1.786361 2.197019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3855263 1.0756792 0.7967682 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 C,4,B7,3,A6,2,D5,0 C,8,B8,4,A7,3,D6,0 C,9,B9,8,A8,4,D7,0 O,10,B10,9,A9,8,D8,0 C,8,B11,4,A10,3,D9,0 O,12,B12,8,A11,4,D10,0 O,10,B13,9,A12,8,D11,0 H,9,B14,8,A13,4,D12,0 H,8,B15,4,A14,3,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.40335831 B2=1.40128799 B3=1.40335831 B4=1.51159895 B5=1.10252558 B6=1.09172678 B7=2.22187562 B8=1.398434 B9=1.48010406 B10=1.4004154 B11=1.48010406 B12=1.20110727 B13=1.20110727 B14=1.0819643 B15=1.0819643 B16=1.08459844 B17=1.08421107 B18=1.08421107 B19=1.08459844 A1=108.94638864 A2=108.94638864 A3=106.72446979 A4=108.19352787 A5=116.20942482 A6=100.90216024 A7=101.87138008 A8=107.41868267 A9=107.50587457 A10=101.16591235 A11=130.77214026 A12=130.77214026 A13=126.66262117 A14=92.67730333 A15=124.1271396 A16=125.37581842 A17=125.37581842 A18=124.1271396 D1=0. D2=18.62427538 D3=85.00743585 D4=-153.74396405 D5=73.28474615 D6=-67.76748498 D7=105.86341699 D8=-5.52532663 D9=42.92116999 D10=78.63225953 D11=175.00662388 D12=-102.47285387 D13=163.86900334 D14=-173.17197799 D15=172.42748064 D16=-172.42748064 D17=173.17197799 1\1\GINC-COMPUTE-0-11\FTS\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\14-Apr-2019 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C9H8O3 endo TS\\0,1\C,-0.0000000082,0.0000000055,-0.000000001\C ,-0.0000000082,0.0000000055,1.403358306\C,1.3253701128,-0.0000000006,1 .858333108\C,2.1872927495,-0.0000000045,0.7508567397\C,1.3718485976,-0 .4623252178,-0.4349921649\H,1.3758873303,-1.5647806204,-0.4467572613\H ,1.7082709916,-0.1184515711,-1.4150116845\C,1.9501828789,2.0895854948, 0.033819343\C,0.6275121258,2.0895855009,-0.4202288164\C,-0.1807701945, 2.8361704437,0.5697199887\O,0.6571117467,3.1498742897,1.647081138\C,1. 9800357632,2.8361704337,1.3114843058\O,2.9019720241,3.1556267036,2.011 9412181\O,-1.338537444,3.1556267231,0.5562535389\H,0.2977177698,2.0354 144081,-1.4492807689\H,2.8424729098,2.0354143964,-0.5757138705\H,3.264 5243261,-0.1067420343,0.8181772173\H,1.6345252917,0.1164990553,2.89098 24628\H,-0.8782118674,0.1164990669,2.028406739\H,-0.8914569888,-0.1067 420152,-0.608493526\\Version=EM64L-G09RevD.01\State=1-A'\HF=-573.37121 4\RMSD=3.037e-09\RMSF=8.107e-05\Dipole=0.4221638,-1.9564159,-1.2297895 \Quadrupole=-3.4935177,-0.4154645,3.9089822,0.9014264,-2.8805952,-2.62 59115\PG=CS [SG(C1H2O1),X(C8H6O2)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 7.5 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 17:11:29 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/367658/Gau-21466.chk" -------------- C9H8O3 endo TS -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. C,0,0.,0.,1.403358307 C,0,1.325370121,-0.0000000061,1.858333109 C,0,2.1872927577,-0.0000000101,0.7508567407 C,0,1.3718486058,-0.4623252234,-0.4349921638 H,0,1.3758873385,-1.564780626,-0.4467572602 H,0,1.7082709998,-0.1184515766,-1.4150116834 C,0,1.9501828871,2.0895854893,0.0338193441 C,0,0.627512134,2.0895854954,-0.4202288153 C,0,-0.1807701863,2.8361704381,0.5697199897 O,0,0.6571117549,3.1498742842,1.647081139 C,0,1.9800357714,2.8361704282,1.3114843068 O,0,2.9019720323,3.155626698,2.0119412192 O,0,-1.3385374358,3.1556267176,0.5562535399 H,0,0.297717778,2.0354144026,-1.4492807679 H,0,2.842472918,2.0354143909,-0.5757138694 H,0,3.2645243342,-0.1067420398,0.8181772184 H,0,1.6345252999,0.1164990498,2.8909824638 H,0,-0.8782118593,0.1164990613,2.02840674 H,0,-0.8914569806,-0.1067420207,-0.608493525 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4034 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5116 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.2219 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0846 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4013 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4034 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5116 calculate D2E/DX2 analytically ! ! R10 R(4,8) 2.2219 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0846 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1025 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3984 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.4801 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.082 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4801 calculate D2E/DX2 analytically ! ! R18 R(9,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4004 calculate D2E/DX2 analytically ! ! R20 R(10,14) 1.2011 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.4004 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.2011 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.7245 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 100.9022 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 124.1271 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 88.6764 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 123.6685 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 102.6256 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.9464 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 125.2048 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 125.3758 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.9464 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 125.3758 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 125.2048 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.7245 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 100.9022 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 124.1271 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 88.6764 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 123.6685 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 102.6256 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 99.8043 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 108.1935 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 116.2094 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.1935 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 116.2094 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 107.7133 calculate D2E/DX2 analytically ! ! A25 A(4,8,9) 101.8714 calculate D2E/DX2 analytically ! ! A26 A(4,8,12) 101.1659 calculate D2E/DX2 analytically ! ! A27 A(4,8,16) 92.6773 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 107.4187 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 126.6626 calculate D2E/DX2 analytically ! ! A30 A(12,8,16) 119.6649 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 101.8714 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 101.1659 calculate D2E/DX2 analytically ! ! A33 A(1,9,15) 92.6773 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 107.4187 calculate D2E/DX2 analytically ! ! A35 A(8,9,15) 126.6626 calculate D2E/DX2 analytically ! ! A36 A(10,9,15) 119.6649 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 107.5059 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 130.7721 calculate D2E/DX2 analytically ! ! A39 A(11,10,14) 121.7199 calculate D2E/DX2 analytically ! ! A40 A(10,11,12) 109.309 calculate D2E/DX2 analytically ! ! A41 A(8,12,11) 107.5059 calculate D2E/DX2 analytically ! ! A42 A(8,12,13) 130.7721 calculate D2E/DX2 analytically ! ! A43 A(11,12,13) 121.7199 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 18.6243 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,19) -168.9322 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -73.2847 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,19) 99.1588 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 173.172 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -14.3845 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -27.9672 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 85.0074 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) -153.744 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) 73.0204 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) -174.005 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) -52.7564 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) 177.3389 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) -69.6865 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) 51.5621 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 67.7675 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,10) -42.9212 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,15) -163.869 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,8) -39.0119 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,10) -149.7005 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,15) 89.3516 calculate D2E/DX2 analytically ! ! D22 D(20,1,9,8) -163.2824 calculate D2E/DX2 analytically ! ! D23 D(20,1,9,10) 86.029 calculate D2E/DX2 analytically ! ! D24 D(20,1,9,15) -34.9188 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 172.4275 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) -172.4275 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -18.6243 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 73.2847 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -173.172 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 168.9322 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) -99.1588 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) 14.3845 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 27.9672 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -85.0074 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) 153.744 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) -73.0204 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) 174.005 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 52.7564 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,1) -177.3389 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 69.6865 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,7) -51.5621 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,9) -67.7675 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,12) 42.9212 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,16) 163.869 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,9) 39.0119 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,12) 149.7005 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) -89.3516 calculate D2E/DX2 analytically ! ! D50 D(17,4,8,9) 163.2824 calculate D2E/DX2 analytically ! ! D51 D(17,4,8,12) -86.029 calculate D2E/DX2 analytically ! ! D52 D(17,4,8,16) 34.9188 calculate D2E/DX2 analytically ! ! D53 D(4,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,8,9,10) 105.8634 calculate D2E/DX2 analytically ! ! D55 D(4,8,9,15) -102.4729 calculate D2E/DX2 analytically ! ! D56 D(12,8,9,1) -105.8634 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,15) 151.6637 calculate D2E/DX2 analytically ! ! D59 D(16,8,9,1) 102.4729 calculate D2E/DX2 analytically ! ! D60 D(16,8,9,10) -151.6637 calculate D2E/DX2 analytically ! ! D61 D(16,8,9,15) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,8,12,11) -100.8358 calculate D2E/DX2 analytically ! ! D63 D(4,8,12,13) 78.6323 calculate D2E/DX2 analytically ! ! D64 D(9,8,12,11) 5.5253 calculate D2E/DX2 analytically ! ! D65 D(9,8,12,13) -175.0066 calculate D2E/DX2 analytically ! ! D66 D(16,8,12,11) 159.5379 calculate D2E/DX2 analytically ! ! D67 D(16,8,12,13) -20.994 calculate D2E/DX2 analytically ! ! D68 D(1,9,10,11) 100.8358 calculate D2E/DX2 analytically ! ! D69 D(1,9,10,14) -78.6323 calculate D2E/DX2 analytically ! ! D70 D(8,9,10,11) -5.5253 calculate D2E/DX2 analytically ! ! D71 D(8,9,10,14) 175.0066 calculate D2E/DX2 analytically ! ! D72 D(15,9,10,11) -159.5379 calculate D2E/DX2 analytically ! ! D73 D(15,9,10,14) 20.994 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,12) 9.1376 calculate D2E/DX2 analytically ! ! D75 D(14,10,11,12) -171.336 calculate D2E/DX2 analytically ! ! D76 D(10,11,12,8) -9.1376 calculate D2E/DX2 analytically ! ! D77 D(10,11,12,13) 171.336 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.403358 3 6 0 1.325370 0.000000 1.858333 4 6 0 2.187293 0.000000 0.750857 5 6 0 1.371849 -0.462325 -0.434992 6 1 0 1.375887 -1.564781 -0.446757 7 1 0 1.708271 -0.118452 -1.415012 8 6 0 1.950183 2.089585 0.033819 9 6 0 0.627512 2.089585 -0.420229 10 6 0 -0.180770 2.836170 0.569720 11 8 0 0.657112 3.149874 1.647081 12 6 0 1.980036 2.836170 1.311484 13 8 0 2.901972 3.155627 2.011941 14 8 0 -1.338537 3.155627 0.556254 15 1 0 0.297718 2.035414 -1.449281 16 1 0 2.842473 2.035414 -0.575714 17 1 0 3.264524 -0.106742 0.818177 18 1 0 1.634525 0.116499 2.890982 19 1 0 -0.878212 0.116499 2.028407 20 1 0 -0.891457 -0.106742 -0.608494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403358 0.000000 3 C 2.282544 1.401288 0.000000 4 C 2.312582 2.282544 1.403358 0.000000 5 C 1.511599 2.339924 2.339924 1.511599 0.000000 6 H 2.131008 2.786491 2.786491 2.131008 1.102526 7 H 2.221369 3.297792 3.297792 2.221369 1.091727 8 C 2.858448 3.169419 2.843521 2.221876 2.658289 9 C 2.221876 2.843521 3.169419 2.858448 2.658289 10 C 2.898469 2.961671 3.460180 3.699243 3.781553 11 O 3.614745 3.226903 3.226903 3.614745 4.230114 12 C 3.699243 3.460180 2.961671 2.898469 3.781553 13 O 4.735750 4.330103 3.530899 3.472619 4.627995 14 O 3.472619 3.530899 4.330103 4.735750 4.627995 15 H 2.516339 3.516973 4.017374 3.543164 2.901938 16 H 3.543164 4.017374 3.516973 2.516339 2.901938 17 H 3.367184 3.318275 2.203097 1.084598 2.297628 18 H 3.323105 2.213204 1.084211 2.213428 3.386169 19 H 2.213428 1.084211 2.213204 3.323105 3.386169 20 H 1.084598 2.203097 3.318275 3.367184 2.297628 6 7 8 9 10 6 H 0.000000 7 H 1.771966 0.000000 8 C 3.730303 2.651992 0.000000 9 C 3.730303 2.651992 1.398434 0.000000 10 C 4.777529 4.029569 2.320677 1.480104 0.000000 11 O 5.208528 4.600359 2.323544 2.323544 1.400415 12 C 4.777529 4.029569 1.480104 2.320677 2.284578 13 O 5.536820 4.887588 2.440351 3.496436 3.418385 14 O 5.536820 4.887588 3.496436 2.440351 1.201107 15 H 3.889590 2.574873 2.221072 1.081964 2.224078 16 H 3.889590 2.574873 1.081964 2.221072 3.330650 17 H 2.700534 2.721984 2.677044 3.648471 4.537898 18 H 3.746212 4.313030 3.486559 3.983876 4.010009 19 H 3.746212 4.313030 3.983876 3.486559 3.163986 20 H 2.700534 2.721984 3.648471 2.677044 3.248692 11 12 13 14 15 11 O 0.000000 12 C 1.400415 0.000000 13 O 2.274325 1.201107 0.000000 14 O 2.274325 3.418385 4.483408 0.000000 15 H 3.310384 3.330650 4.474044 2.820350 0.000000 16 H 3.310384 2.224078 2.820350 4.474044 2.690520 17 H 4.253379 3.248692 3.492788 5.647994 4.304897 18 H 3.421110 3.163986 3.408142 4.850398 4.930231 19 H 3.421110 4.010009 4.850398 3.408142 4.142385 20 H 4.253379 4.537898 5.647994 3.492788 2.590346 16 17 18 19 20 16 H 0.000000 17 H 2.590346 0.000000 18 H 4.142385 2.646366 0.000000 19 H 4.930231 4.321661 2.656668 0.000000 20 H 4.304897 4.394038 4.321661 2.646366 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026392 1.615074 1.156291 2 6 0 -1.263389 1.301601 0.700644 3 6 0 -1.263389 1.301601 -0.700644 4 6 0 0.026392 1.615074 -1.156291 5 6 0 0.749809 2.266680 0.000000 6 1 0 0.501531 3.340887 0.000000 7 1 0 1.837866 2.177241 0.000000 8 6 0 1.104084 -0.273416 -0.699217 9 6 0 1.104084 -0.273416 0.699217 10 6 0 0.115562 -1.281989 1.142289 11 8 0 -0.536168 -1.763224 0.000000 12 6 0 0.115562 -1.281989 -1.142289 13 8 0 -0.161890 -1.678178 -2.241704 14 8 0 -0.161890 -1.678178 2.241704 15 1 0 1.933009 -0.016203 1.345260 16 1 0 1.933009 -0.016203 -1.345260 17 1 0 0.279176 1.786361 -2.197019 18 1 0 -2.087412 0.981437 -1.328334 19 1 0 -2.087412 0.981437 1.328334 20 1 0 0.279176 1.786361 2.197019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3855263 1.0756792 0.7967682 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.1517353822 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 196 RedAO= T EigKep= 6.35D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/367658/Gau-21466.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') (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") 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. SCF Done: E(RB3LYP) = -573.371213952 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 196 NOA= 43 NOB= 43 NVA= 153 NVB= 153 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.69D-14 2.56D-09 XBig12= 1.51D+02 7.43D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.69D-14 2.56D-09 XBig12= 3.56D+01 1.31D+00. 39 vectors produced by pass 2 Test12= 1.69D-14 2.56D-09 XBig12= 1.10D+00 1.62D-01. 39 vectors produced by pass 3 Test12= 1.69D-14 2.56D-09 XBig12= 1.09D-02 1.84D-02. 39 vectors produced by pass 4 Test12= 1.69D-14 2.56D-09 XBig12= 6.05D-05 1.26D-03. 39 vectors produced by pass 5 Test12= 1.69D-14 2.56D-09 XBig12= 1.25D-07 4.65D-05. 22 vectors produced by pass 6 Test12= 1.69D-14 2.56D-09 XBig12= 1.89D-10 1.95D-06. 3 vectors produced by pass 7 Test12= 1.69D-14 2.56D-09 XBig12= 2.62D-13 5.46D-08. 1 vectors produced by pass 8 Test12= 1.69D-14 2.56D-09 XBig12= 4.89D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 39 vectors. Isotropic polarizability for W= 0.000000 98.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20131 -19.14610 -19.14610 -10.32415 -10.32413 Alpha occ. eigenvalues -- -10.23465 -10.23464 -10.22555 -10.22500 -10.22249 Alpha occ. eigenvalues -- -10.21520 -10.21467 -1.12119 -1.05730 -1.01883 Alpha occ. eigenvalues -- -0.89760 -0.81690 -0.73857 -0.73563 -0.68172 Alpha occ. eigenvalues -- -0.61506 -0.58806 -0.57387 -0.55622 -0.54482 Alpha occ. eigenvalues -- -0.49835 -0.48589 -0.45890 -0.45758 -0.43814 Alpha occ. eigenvalues -- -0.42676 -0.41506 -0.40504 -0.40295 -0.39860 Alpha occ. eigenvalues -- -0.38841 -0.38431 -0.34312 -0.31632 -0.29647 Alpha occ. eigenvalues -- -0.27460 -0.26823 -0.25941 Alpha virt. eigenvalues -- -0.06522 -0.04756 0.00905 0.05689 0.07545 Alpha virt. eigenvalues -- 0.11147 0.11446 0.12666 0.12956 0.14207 Alpha virt. eigenvalues -- 0.15335 0.16294 0.17013 0.17677 0.18679 Alpha virt. eigenvalues -- 0.20318 0.20804 0.24683 0.28922 0.29922 Alpha virt. eigenvalues -- 0.32056 0.33297 0.37274 0.38778 0.42256 Alpha virt. eigenvalues -- 0.45088 0.48736 0.50408 0.51989 0.53286 Alpha virt. eigenvalues -- 0.54401 0.54678 0.56295 0.56860 0.58556 Alpha virt. eigenvalues -- 0.59645 0.61115 0.64968 0.65806 0.68022 Alpha virt. eigenvalues -- 0.68109 0.68729 0.72018 0.73158 0.76304 Alpha virt. eigenvalues -- 0.77318 0.78143 0.81145 0.81159 0.81831 Alpha virt. eigenvalues -- 0.81994 0.82372 0.83983 0.84861 0.87534 Alpha virt. eigenvalues -- 0.87918 0.90257 0.93396 0.94526 0.94554 Alpha virt. eigenvalues -- 0.96675 0.98150 1.02541 1.05203 1.06046 Alpha virt. eigenvalues -- 1.08709 1.09180 1.12581 1.15585 1.17792 Alpha virt. eigenvalues -- 1.21906 1.21925 1.30311 1.31046 1.35796 Alpha virt. eigenvalues -- 1.36653 1.37472 1.39482 1.41916 1.45478 Alpha virt. eigenvalues -- 1.47939 1.49047 1.50189 1.51708 1.51817 Alpha virt. eigenvalues -- 1.61828 1.62705 1.71103 1.72885 1.77423 Alpha virt. eigenvalues -- 1.77556 1.78286 1.78358 1.81047 1.82275 Alpha virt. eigenvalues -- 1.82973 1.83420 1.89944 1.90136 1.92801 Alpha virt. eigenvalues -- 1.95368 1.97027 2.00609 2.04234 2.04996 Alpha virt. eigenvalues -- 2.07009 2.08353 2.08402 2.12089 2.13268 Alpha virt. eigenvalues -- 2.14863 2.23058 2.24861 2.25110 2.27793 Alpha virt. eigenvalues -- 2.28805 2.35422 2.35651 2.38157 2.38430 Alpha virt. eigenvalues -- 2.44942 2.45581 2.47942 2.56462 2.60325 Alpha virt. eigenvalues -- 2.62201 2.63985 2.66055 2.66079 2.68521 Alpha virt. eigenvalues -- 2.69444 2.72923 2.78387 2.83474 2.89662 Alpha virt. eigenvalues -- 2.91291 2.95112 2.99467 3.03026 3.14442 Alpha virt. eigenvalues -- 3.23230 4.04494 4.06863 4.12499 4.25347 Alpha virt. eigenvalues -- 4.28610 4.36827 4.42563 4.53036 4.54482 Alpha virt. eigenvalues -- 4.60167 4.64902 4.90520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060658 0.521913 -0.051698 -0.073200 0.362641 -0.025840 2 C 0.521913 4.896532 0.528098 -0.051698 -0.067450 -0.002640 3 C -0.051698 0.528098 4.896532 0.521913 -0.067450 -0.002640 4 C -0.073200 -0.051698 0.521913 5.060658 0.362641 -0.025840 5 C 0.362641 -0.067450 -0.067450 0.362641 5.114615 0.348170 6 H -0.025840 -0.002640 -0.002640 -0.025840 0.348170 0.546102 7 H -0.033848 0.005246 0.005246 -0.033848 0.366664 -0.030905 8 C -0.032019 -0.028829 -0.001069 0.102898 -0.025021 0.003148 9 C 0.102898 -0.001069 -0.028829 -0.032019 -0.025021 0.003148 10 C -0.006639 -0.001135 -0.000447 -0.000137 0.000846 -0.000029 11 O -0.001827 0.003256 0.003256 -0.001827 0.000124 -0.000001 12 C -0.000137 -0.000447 -0.001135 -0.006639 0.000846 -0.000029 13 O 0.000012 0.000136 -0.001787 -0.001538 0.000075 -0.000001 14 O -0.001538 -0.001787 0.000136 0.000012 0.000075 -0.000001 15 H -0.008531 0.000297 0.000553 0.000817 -0.002816 0.000050 16 H 0.000817 0.000553 0.000297 -0.008531 -0.002816 0.000050 17 H 0.004886 0.006894 -0.038952 0.368465 -0.041188 0.000326 18 H 0.006017 -0.044658 0.372153 -0.048370 0.006254 -0.000196 19 H -0.048370 0.372153 -0.044658 0.006017 0.006254 -0.000196 20 H 0.368465 -0.038952 0.006894 0.004886 -0.041188 0.000326 7 8 9 10 11 12 1 C -0.033848 -0.032019 0.102898 -0.006639 -0.001827 -0.000137 2 C 0.005246 -0.028829 -0.001069 -0.001135 0.003256 -0.000447 3 C 0.005246 -0.001069 -0.028829 -0.000447 0.003256 -0.001135 4 C -0.033848 0.102898 -0.032019 -0.000137 -0.001827 -0.006639 5 C 0.366664 -0.025021 -0.025021 0.000846 0.000124 0.000846 6 H -0.030905 0.003148 0.003148 -0.000029 -0.000001 -0.000029 7 H 0.565903 -0.002733 -0.002733 0.000358 0.000003 0.000358 8 C -0.002733 5.413643 0.357639 -0.031665 -0.098778 0.327707 9 C -0.002733 0.357639 5.413643 0.327707 -0.098778 -0.031665 10 C 0.000358 -0.031665 0.327707 4.295429 0.211429 -0.020261 11 O 0.000003 -0.098778 -0.098778 0.211429 8.368599 0.211429 12 C 0.000358 0.327707 -0.031665 -0.020261 0.211429 4.295429 13 O 0.000001 -0.073996 0.003576 0.000139 -0.065631 0.616262 14 O 0.000001 0.003576 -0.073996 0.616262 -0.065631 0.000139 15 H 0.000981 -0.030618 0.359547 -0.025766 0.002671 0.003617 16 H 0.000981 0.359547 -0.030618 0.003617 0.002671 -0.025766 17 H -0.001098 -0.012761 0.001778 -0.000017 0.000003 -0.000290 18 H -0.000110 0.000174 -0.000250 -0.000084 -0.000079 0.001105 19 H -0.000110 -0.000250 0.000174 0.001105 -0.000079 -0.000084 20 H -0.001098 0.001778 -0.012761 -0.000290 0.000003 -0.000017 13 14 15 16 17 18 1 C 0.000012 -0.001538 -0.008531 0.000817 0.004886 0.006017 2 C 0.000136 -0.001787 0.000297 0.000553 0.006894 -0.044658 3 C -0.001787 0.000136 0.000553 0.000297 -0.038952 0.372153 4 C -0.001538 0.000012 0.000817 -0.008531 0.368465 -0.048370 5 C 0.000075 0.000075 -0.002816 -0.002816 -0.041188 0.006254 6 H -0.000001 -0.000001 0.000050 0.000050 0.000326 -0.000196 7 H 0.000001 0.000001 0.000981 0.000981 -0.001098 -0.000110 8 C -0.073996 0.003576 -0.030618 0.359547 -0.012761 0.000174 9 C 0.003576 -0.073996 0.359547 -0.030618 0.001778 -0.000250 10 C 0.000139 0.616262 -0.025766 0.003617 -0.000017 -0.000084 11 O -0.065631 -0.065631 0.002671 0.002671 0.000003 -0.000079 12 C 0.616262 0.000139 0.003617 -0.025766 -0.000290 0.001105 13 O 7.975466 -0.000026 -0.000033 0.000375 0.000666 0.000304 14 O -0.000026 7.975466 0.000375 -0.000033 0.000000 0.000002 15 H -0.000033 0.000375 0.524157 -0.002415 -0.000043 0.000004 16 H 0.000375 -0.000033 -0.002415 0.524157 -0.000799 -0.000046 17 H 0.000666 0.000000 -0.000043 -0.000799 0.552470 -0.003290 18 H 0.000304 0.000002 0.000004 -0.000046 -0.003290 0.547843 19 H 0.000002 0.000304 -0.000046 0.000004 -0.000113 -0.002998 20 H 0.000000 0.000666 -0.000799 -0.000043 -0.000128 -0.000113 19 20 1 C -0.048370 0.368465 2 C 0.372153 -0.038952 3 C -0.044658 0.006894 4 C 0.006017 0.004886 5 C 0.006254 -0.041188 6 H -0.000196 0.000326 7 H -0.000110 -0.001098 8 C -0.000250 0.001778 9 C 0.000174 -0.012761 10 C 0.001105 -0.000290 11 O -0.000079 0.000003 12 C -0.000084 -0.000017 13 O 0.000002 0.000000 14 O 0.000304 0.000666 15 H -0.000046 -0.000799 16 H 0.000004 -0.000043 17 H -0.000113 -0.000128 18 H -0.002998 -0.000113 19 H 0.547843 -0.003290 20 H -0.003290 0.552470 Mulliken charges: 1 1 C -0.144658 2 C -0.096413 3 C -0.096413 4 C -0.144658 5 C -0.296254 6 H 0.186995 7 H 0.160744 8 C -0.232368 9 C -0.232368 10 C 0.629579 11 O -0.470812 12 C 0.629579 13 O -0.454000 14 O -0.454000 15 H 0.177997 16 H 0.177997 17 H 0.163191 18 H 0.166336 19 H 0.166336 20 H 0.163191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018534 2 C 0.069923 3 C 0.069923 4 C 0.018534 5 C 0.051485 8 C -0.054372 9 C -0.054372 10 C 0.629579 11 O -0.470812 12 C 0.629579 13 O -0.454000 14 O -0.454000 APT charges: 1 1 C 0.107270 2 C -0.087807 3 C -0.087807 4 C 0.107270 5 C -0.018387 6 H 0.006239 7 H 0.009217 8 C -0.135695 9 C -0.135695 10 C 1.072312 11 O -0.760064 12 C 1.072312 13 O -0.700568 14 O -0.700568 15 H 0.040679 16 H 0.040679 17 H 0.018441 18 H 0.066866 19 H 0.066866 20 H 0.018441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125711 2 C -0.020941 3 C -0.020941 4 C 0.125711 5 C -0.002931 8 C -0.095016 9 C -0.095016 10 C 1.072312 11 O -0.760064 12 C 1.072312 13 O -0.700568 14 O -0.700568 Electronic spatial extent (au): = 1577.2848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0370 Y= 5.6125 Z= 0.0000 Tot= 5.9708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1958 YY= -71.9731 ZZ= -76.1279 XY= -1.6776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9031 YY= -1.8741 ZZ= -6.0289 XY= -1.6776 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3468 YYY= 2.8320 ZZZ= 0.0000 XYY= 10.3416 XXY= -2.5696 XXZ= 0.0000 XZZ= 3.2824 YZZ= 25.4699 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2757 YYYY= -970.6714 ZZZZ= -743.2064 XXXY= 7.7795 XXXZ= 0.0000 YYYX= 9.4480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -224.1355 XXZZ= -155.6876 YYZZ= -310.2745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.9895 N-N= 7.061517353822D+02 E-N=-2.749040765773D+03 KE= 5.682135589707D+02 Symmetry A' KE= 3.399539671818D+02 Symmetry A" KE= 2.282595917889D+02 Exact polarizability: 84.704 -1.726 101.380 0.000 0.000 107.921 Approx polarizability: 152.296 -11.918 164.433 0.000 0.000 208.560 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -442.3086 -13.5416 -9.8679 -5.0412 -0.0012 -0.0009 Low frequencies --- -0.0004 76.2667 124.2223 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.9010729 16.0893486 19.0215594 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 -- -442.3085 76.2457 124.2164 Red. masses -- 9.3335 5.4013 4.7450 Frc consts -- 1.0758 0.0185 0.0431 IR Inten -- 0.6454 0.9822 0.0451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.35 0.05 0.18 0.03 0.02 -0.02 0.26 -0.03 2 6 0.02 0.01 0.06 0.10 0.03 0.22 0.00 0.14 0.04 3 6 0.02 0.01 -0.06 -0.10 -0.03 0.22 0.00 -0.14 0.04 4 6 -0.22 0.35 -0.05 -0.18 -0.03 0.02 0.02 -0.26 -0.03 5 6 -0.04 0.01 0.00 0.00 0.00 -0.11 0.00 0.00 -0.15 6 1 0.21 0.08 0.00 0.00 0.00 -0.09 0.00 0.00 -0.39 7 1 -0.05 -0.17 0.00 0.00 0.00 -0.27 0.00 0.00 -0.11 8 6 0.25 -0.35 0.10 0.02 0.00 -0.02 0.00 0.04 0.10 9 6 0.25 -0.35 -0.10 -0.02 0.00 -0.02 0.00 -0.04 0.10 10 6 0.01 -0.05 -0.01 -0.09 0.04 -0.05 0.00 -0.07 0.02 11 8 -0.04 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.03 12 6 0.01 -0.05 0.01 0.09 -0.04 -0.05 0.00 0.07 0.02 13 8 -0.01 0.02 0.00 0.21 -0.12 -0.06 -0.01 0.20 -0.02 14 8 -0.01 0.02 0.00 -0.21 0.12 -0.06 0.01 -0.20 -0.02 15 1 -0.06 0.16 0.08 -0.01 -0.06 0.00 -0.04 -0.02 0.14 16 1 -0.06 0.16 -0.08 0.01 0.06 0.00 0.04 0.02 0.14 17 1 -0.08 0.15 -0.04 -0.32 -0.09 -0.02 -0.03 -0.40 -0.06 18 1 0.04 -0.11 -0.03 -0.20 -0.05 0.36 0.00 -0.26 0.10 19 1 0.04 -0.11 0.03 0.20 0.05 0.36 0.00 0.26 0.10 20 1 -0.08 0.15 0.04 0.32 0.09 -0.02 0.03 0.40 -0.06 4 5 6 A' A' A" Frequencies -- 127.9039 175.2822 189.2539 Red. masses -- 7.3006 14.4609 6.4053 Frc consts -- 0.0704 0.2618 0.1352 IR Inten -- 4.7867 1.6689 1.5741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.00 -0.01 -0.03 0.00 -0.18 0.22 0.16 2 6 -0.05 0.30 0.00 0.01 -0.10 0.00 -0.08 0.08 0.06 3 6 -0.05 0.30 0.00 0.01 -0.10 0.00 0.08 -0.08 0.06 4 6 -0.01 0.14 0.00 -0.01 -0.03 0.00 0.18 -0.22 0.16 5 6 0.07 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.17 6 1 0.19 0.08 0.00 -0.08 -0.01 0.00 0.00 0.00 -0.11 7 1 0.06 -0.07 0.00 -0.03 0.04 0.00 0.00 0.00 0.37 8 6 -0.16 0.04 0.00 0.05 0.00 0.00 -0.13 0.11 -0.15 9 6 -0.16 0.04 0.00 0.05 0.00 0.00 0.13 -0.11 -0.15 10 6 -0.01 -0.11 -0.01 -0.04 0.09 -0.02 0.07 0.05 -0.07 11 8 0.02 -0.17 0.00 -0.47 0.61 0.00 0.00 0.00 -0.05 12 6 -0.01 -0.11 0.01 -0.04 0.09 0.02 -0.07 -0.05 -0.07 13 8 0.14 -0.25 0.02 0.24 -0.26 0.08 0.00 -0.17 -0.04 14 8 0.14 -0.25 -0.02 0.24 -0.26 -0.08 0.00 0.17 -0.04 15 1 -0.15 0.06 -0.01 0.09 -0.10 -0.01 0.13 -0.01 -0.20 16 1 -0.15 0.06 0.01 0.09 -0.10 0.01 -0.13 0.01 -0.20 17 1 0.00 0.13 0.00 -0.02 -0.01 0.00 0.20 -0.15 0.17 18 1 -0.09 0.41 0.00 0.02 -0.15 0.00 0.15 -0.15 0.00 19 1 -0.09 0.41 0.00 0.02 -0.15 0.00 -0.15 0.15 0.00 20 1 0.00 0.13 0.00 -0.02 -0.01 0.00 -0.20 0.15 0.17 7 8 9 A' A' A" Frequencies -- 287.4360 398.4772 425.9317 Red. masses -- 3.7867 9.2803 5.9487 Frc consts -- 0.1843 0.8682 0.6359 IR Inten -- 1.9361 5.5725 0.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 0.00 0.00 -0.05 0.00 0.02 -0.01 -0.07 2 6 0.14 -0.15 0.00 -0.06 0.10 0.00 0.05 -0.12 -0.05 3 6 0.14 -0.15 0.00 -0.06 0.10 0.00 -0.05 0.12 -0.05 4 6 0.07 0.13 0.00 0.00 -0.05 0.00 -0.02 0.01 -0.07 5 6 -0.03 0.25 0.00 -0.08 0.06 0.00 0.00 0.00 -0.07 6 1 -0.21 0.21 0.00 -0.29 0.01 0.00 0.00 0.00 -0.05 7 1 -0.02 0.42 0.00 -0.06 0.24 0.00 0.00 0.00 -0.09 8 6 -0.08 0.05 0.00 0.21 0.05 -0.03 -0.23 0.26 -0.03 9 6 -0.08 0.05 0.00 0.21 0.05 0.03 0.23 -0.26 -0.03 10 6 -0.05 -0.02 0.00 0.13 0.01 -0.01 0.10 -0.14 0.08 11 8 0.00 -0.06 0.00 0.24 0.18 0.00 0.00 0.00 0.07 12 6 -0.05 -0.02 0.00 0.13 0.01 0.01 -0.10 0.14 0.08 13 8 -0.06 -0.08 0.03 -0.29 -0.22 0.20 0.15 0.04 0.06 14 8 -0.06 -0.08 -0.03 -0.29 -0.22 -0.20 -0.15 -0.04 0.06 15 1 -0.05 0.01 -0.01 0.24 0.07 -0.02 0.32 -0.21 -0.16 16 1 -0.05 0.01 0.01 0.24 0.07 0.02 -0.32 0.21 -0.16 17 1 0.05 0.18 0.00 -0.02 -0.02 0.00 -0.05 0.09 -0.07 18 1 0.24 -0.39 0.00 -0.11 0.23 0.00 -0.12 0.27 -0.05 19 1 0.24 -0.39 0.00 -0.11 0.23 0.00 0.12 -0.27 -0.05 20 1 0.05 0.18 0.00 -0.02 -0.02 0.00 0.05 -0.09 -0.07 10 11 12 A' A" A" Frequencies -- 466.3128 563.2959 604.4034 Red. masses -- 2.1641 2.9719 4.9962 Frc consts -- 0.2773 0.5556 1.0753 IR Inten -- 2.2225 1.1125 10.1556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.04 -0.13 -0.01 0.03 -0.05 -0.02 2 6 0.00 -0.08 0.00 -0.06 0.23 -0.01 -0.01 0.07 -0.02 3 6 0.00 -0.08 0.00 0.06 -0.23 -0.01 0.01 -0.07 -0.02 4 6 -0.05 0.07 0.00 -0.04 0.13 -0.01 -0.03 0.05 -0.02 5 6 0.13 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 6 1 0.61 -0.04 0.00 0.00 0.00 0.27 0.00 0.00 0.11 7 1 0.09 -0.59 0.00 0.00 0.00 -0.11 0.00 0.00 -0.08 8 6 -0.05 0.09 0.00 -0.05 0.00 -0.04 0.06 0.21 0.12 9 6 -0.05 0.09 0.00 0.05 0.00 -0.04 -0.06 -0.21 0.12 10 6 0.00 0.04 -0.01 0.05 -0.02 0.03 -0.11 -0.16 -0.11 11 8 0.06 0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.13 12 6 0.00 0.04 0.01 -0.05 0.02 0.03 0.11 0.16 -0.11 13 8 -0.03 -0.03 0.05 0.05 0.03 0.00 -0.12 -0.13 0.07 14 8 -0.03 -0.03 -0.05 -0.05 -0.03 0.00 0.12 0.13 0.07 15 1 -0.09 0.18 0.01 0.13 -0.02 -0.14 -0.16 -0.40 0.33 16 1 -0.09 0.18 -0.01 -0.13 0.02 -0.14 0.16 0.40 0.33 17 1 -0.05 0.07 0.00 -0.04 0.10 -0.01 -0.02 0.02 -0.02 18 1 0.05 -0.18 -0.01 0.18 -0.54 0.00 0.03 -0.18 -0.01 19 1 0.05 -0.18 0.01 -0.18 0.54 0.00 -0.03 0.18 -0.01 20 1 -0.05 0.07 0.00 0.04 -0.10 -0.01 0.02 -0.02 -0.02 13 14 15 A' A" A' Frequencies -- 622.3661 717.2058 731.4779 Red. masses -- 10.3277 7.4960 6.9967 Frc consts -- 2.3569 2.2718 2.2057 IR Inten -- 1.3367 20.4006 19.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 -0.04 0.00 0.00 0.00 0.04 2 6 0.02 0.01 0.01 0.01 -0.01 -0.02 0.03 -0.02 0.01 3 6 0.02 0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.02 -0.01 4 6 0.01 -0.03 -0.01 -0.03 0.04 0.00 0.00 0.00 -0.04 5 6 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.09 0.00 6 1 -0.18 -0.06 0.00 0.00 0.00 0.11 -0.19 -0.12 0.00 7 1 -0.02 0.11 0.00 0.00 0.00 -0.11 -0.04 0.05 0.00 8 6 0.05 0.01 0.06 -0.15 -0.11 0.34 0.06 -0.06 0.01 9 6 0.05 0.01 -0.06 0.15 0.11 0.34 0.06 -0.06 -0.01 10 6 -0.09 0.07 -0.36 0.28 0.04 -0.05 -0.28 0.34 0.09 11 8 -0.12 -0.22 0.00 0.00 0.00 -0.10 0.21 -0.09 0.00 12 6 -0.09 0.07 0.36 -0.28 -0.04 -0.05 -0.28 0.34 -0.09 13 8 0.09 0.10 0.38 -0.01 -0.10 -0.16 0.06 -0.10 -0.03 14 8 0.09 0.10 -0.38 0.01 0.10 -0.16 0.06 -0.10 0.03 15 1 -0.12 -0.21 0.23 0.27 -0.06 0.28 0.18 -0.38 -0.03 16 1 -0.12 -0.21 -0.23 -0.27 0.06 0.28 0.18 -0.38 0.03 17 1 0.04 -0.08 -0.01 0.11 -0.20 0.00 0.02 0.07 -0.03 18 1 -0.01 0.06 0.00 0.00 0.00 -0.03 -0.06 0.16 0.01 19 1 -0.01 0.06 0.00 0.00 0.00 -0.03 -0.06 0.16 -0.01 20 1 0.04 -0.08 0.01 -0.11 0.20 0.00 0.02 0.07 0.03 16 17 18 A" A' A' Frequencies -- 760.4844 765.8060 795.8101 Red. masses -- 7.6453 2.0636 1.2026 Frc consts -- 2.6051 0.7130 0.4487 IR Inten -- 2.1112 7.9806 15.3627 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.01 -0.01 -0.11 -0.01 -0.03 0.00 2 6 0.03 0.02 -0.05 -0.11 0.00 -0.02 0.00 0.06 0.02 3 6 -0.03 -0.02 -0.05 -0.11 0.00 0.02 0.00 0.06 -0.02 4 6 -0.04 0.03 0.00 -0.01 -0.01 0.11 -0.01 -0.03 0.00 5 6 0.00 0.00 0.02 0.10 0.18 0.00 0.00 0.03 0.00 6 1 0.00 0.00 0.11 0.44 0.25 0.00 0.02 0.03 0.00 7 1 0.00 0.00 -0.08 0.07 -0.20 0.00 0.00 0.01 0.00 8 6 -0.19 0.15 0.07 0.04 -0.01 -0.02 -0.01 -0.02 0.02 9 6 0.19 -0.15 0.07 0.04 -0.01 0.02 -0.01 -0.02 -0.02 10 6 -0.24 0.39 0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 11 8 0.00 0.00 -0.02 0.00 -0.02 0.00 0.03 0.01 0.00 12 6 0.24 -0.39 0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 13 8 -0.08 0.08 -0.06 0.01 0.00 0.00 0.00 -0.01 0.00 14 8 0.08 -0.08 -0.06 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.22 -0.34 0.11 0.23 -0.42 -0.05 -0.16 0.26 0.05 16 1 -0.22 0.34 0.11 0.23 -0.42 0.05 -0.16 0.26 -0.05 17 1 -0.01 0.09 0.02 -0.07 -0.11 0.08 0.17 -0.45 -0.02 18 1 -0.02 -0.07 -0.03 0.03 -0.20 -0.06 0.13 -0.38 0.03 19 1 0.02 0.07 -0.03 0.03 -0.20 0.06 0.13 -0.38 -0.03 20 1 0.01 -0.09 0.02 -0.07 -0.11 -0.08 0.17 -0.45 0.02 19 20 21 A" A' A" Frequencies -- 806.5711 847.9578 857.4460 Red. masses -- 2.6953 1.5967 1.5479 Frc consts -- 1.0331 0.6764 0.6705 IR Inten -- 1.5318 41.4560 5.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.10 0.00 0.02 0.11 0.03 0.06 0.00 2 6 0.17 0.00 -0.14 0.02 0.06 0.00 0.07 0.07 -0.06 3 6 -0.17 0.00 -0.14 0.02 0.06 0.00 -0.07 -0.07 -0.06 4 6 -0.10 -0.02 0.10 0.00 0.02 -0.11 -0.03 -0.06 0.00 5 6 0.00 0.00 0.11 -0.10 -0.06 0.00 0.00 0.00 0.08 6 1 0.00 0.00 0.17 0.06 -0.02 0.00 0.00 0.00 -0.12 7 1 0.00 0.00 -0.14 -0.12 -0.19 0.00 0.00 0.00 0.10 8 6 0.01 -0.02 -0.03 -0.02 0.02 -0.01 0.01 0.01 0.02 9 6 -0.01 0.02 -0.03 -0.02 0.02 0.01 -0.01 -0.01 0.02 10 6 -0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.03 0.00 0.01 11 8 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 -0.03 12 6 0.01 0.03 -0.01 0.03 -0.02 0.01 -0.03 0.00 0.01 13 8 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.05 -0.07 -0.07 0.25 -0.42 -0.16 -0.10 0.16 0.07 16 1 -0.05 0.07 -0.07 0.25 -0.42 0.16 0.10 -0.16 0.07 17 1 0.33 -0.44 0.14 0.08 0.04 -0.09 -0.20 0.57 0.06 18 1 -0.17 -0.19 -0.04 0.06 -0.37 0.16 -0.19 0.11 0.01 19 1 0.17 0.19 -0.04 0.06 -0.37 -0.16 0.19 -0.11 0.01 20 1 -0.33 0.44 0.14 0.08 0.04 0.09 0.20 -0.57 0.06 22 23 24 A' A" A' Frequencies -- 892.3227 905.4246 915.8820 Red. masses -- 6.8280 5.2068 1.7199 Frc consts -- 3.2032 2.5149 0.8500 IR Inten -- 3.0238 148.8297 5.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.00 0.02 0.02 -0.03 -0.03 0.12 2 6 0.00 0.04 0.00 -0.02 0.04 -0.01 0.05 -0.04 0.00 3 6 0.00 0.04 0.00 0.02 -0.04 -0.01 0.05 -0.04 0.00 4 6 0.01 -0.02 -0.05 0.00 -0.02 0.02 -0.03 -0.03 -0.12 5 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.14 0.00 6 1 0.15 0.02 0.00 0.00 0.00 -0.24 0.38 0.23 0.00 7 1 -0.06 -0.18 0.00 0.00 0.00 0.04 -0.04 -0.25 0.00 8 6 0.29 0.22 -0.03 0.05 0.01 0.03 -0.01 0.00 0.01 9 6 0.29 0.22 0.03 -0.05 -0.01 0.03 -0.01 0.00 -0.01 10 6 -0.05 0.01 0.07 -0.03 -0.03 -0.15 0.00 0.00 0.00 11 8 -0.29 -0.26 0.00 0.00 0.00 0.44 0.00 0.00 0.00 12 6 -0.05 0.01 -0.07 0.03 0.03 -0.15 0.00 0.00 0.00 13 8 -0.03 -0.06 -0.07 0.01 -0.01 -0.13 0.00 0.00 0.00 14 8 -0.03 -0.06 0.07 -0.01 0.01 -0.13 0.00 0.00 0.00 15 1 0.15 0.35 0.19 0.08 -0.49 0.07 0.01 0.00 -0.03 16 1 0.15 0.35 -0.19 -0.08 0.49 0.07 0.01 0.00 0.03 17 1 -0.02 0.08 -0.04 -0.07 0.18 0.03 -0.09 -0.34 -0.19 18 1 0.01 -0.19 0.10 -0.03 0.17 -0.05 -0.19 0.36 0.11 19 1 0.01 -0.19 -0.10 0.03 -0.17 -0.05 -0.19 0.36 -0.11 20 1 -0.02 0.08 0.04 0.07 -0.18 0.03 -0.09 -0.34 0.19 25 26 27 A" A" A' Frequencies -- 933.4484 978.4442 981.3568 Red. masses -- 1.4022 1.3634 1.7416 Frc consts -- 0.7198 0.7690 0.9882 IR Inten -- 0.1671 0.7212 0.6995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.01 0.01 0.07 -0.04 -0.02 0.09 2 6 -0.02 0.03 -0.01 0.02 -0.09 -0.01 -0.03 0.01 -0.03 3 6 0.02 -0.03 -0.01 -0.02 0.09 -0.01 -0.03 0.01 0.03 4 6 0.00 -0.01 0.04 0.01 -0.01 0.07 -0.04 -0.02 -0.09 5 6 0.00 0.00 -0.02 0.00 0.00 -0.07 0.21 0.01 0.00 6 1 0.00 0.00 -0.26 0.00 0.00 -0.33 -0.26 -0.09 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 -0.29 0.25 0.47 0.00 8 6 0.00 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 9 6 0.00 0.08 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 10 6 -0.03 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.36 -0.45 -0.23 0.02 -0.01 -0.01 -0.01 0.00 0.01 16 1 -0.36 0.45 -0.23 -0.02 0.01 -0.01 -0.01 0.00 -0.01 17 1 -0.04 0.09 0.05 -0.03 0.30 0.11 -0.44 0.06 -0.18 18 1 -0.01 0.22 -0.09 0.23 -0.48 -0.05 -0.03 -0.20 0.14 19 1 0.01 -0.22 -0.09 -0.23 0.48 -0.05 -0.03 -0.20 -0.14 20 1 0.04 -0.09 0.05 0.03 -0.30 0.11 -0.44 0.06 0.18 28 29 30 A" A' A' Frequencies -- 984.4898 996.1124 1071.8082 Red. masses -- 1.5801 1.3953 1.3018 Frc consts -- 0.9023 0.8157 0.8811 IR Inten -- 4.3141 13.2006 1.8149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.11 -0.03 0.07 -0.01 0.00 0.05 0.02 2 6 0.04 -0.06 0.01 -0.01 -0.03 0.02 -0.03 -0.02 0.01 3 6 -0.04 0.06 0.01 -0.01 -0.03 -0.02 -0.03 -0.02 -0.01 4 6 0.01 -0.04 -0.11 -0.03 0.07 0.01 0.00 0.05 -0.02 5 6 0.00 0.00 0.11 0.07 -0.07 0.00 0.03 -0.03 0.00 6 1 0.00 0.00 0.20 -0.26 -0.13 0.00 -0.11 -0.05 0.00 7 1 0.00 0.00 0.57 0.09 0.26 0.00 0.04 0.10 0.00 8 6 0.01 -0.03 0.01 -0.01 0.05 0.04 0.02 0.03 -0.07 9 6 -0.01 0.03 0.01 -0.01 0.05 -0.04 0.02 0.03 0.07 10 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.01 11 8 0.00 0.00 0.00 -0.04 -0.03 0.00 0.02 0.03 0.00 12 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.03 0.01 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 15 1 0.15 -0.25 -0.08 0.25 -0.09 -0.32 -0.21 -0.28 0.51 16 1 -0.15 0.25 -0.08 0.25 -0.09 0.32 -0.21 -0.28 -0.51 17 1 -0.13 0.03 -0.14 0.19 -0.40 0.00 0.23 -0.17 0.00 18 1 0.00 -0.36 0.17 0.00 0.15 -0.12 -0.09 0.04 0.04 19 1 0.00 0.36 0.17 0.00 0.15 0.12 -0.09 0.04 -0.04 20 1 0.13 -0.03 -0.14 0.19 -0.40 0.00 0.23 -0.17 0.00 31 32 33 A" A" A' Frequencies -- 1080.1398 1101.0471 1113.0864 Red. masses -- 2.2973 1.2228 1.1693 Frc consts -- 1.5792 0.8734 0.8535 IR Inten -- 37.4932 1.6169 5.8303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.05 -0.04 -0.04 -0.03 -0.01 -0.01 2 6 0.01 0.01 0.01 0.03 0.02 0.03 0.05 0.02 0.03 3 6 -0.01 -0.01 0.01 -0.03 -0.02 0.03 0.05 0.02 -0.03 4 6 0.02 0.01 -0.02 0.05 0.04 -0.04 -0.03 -0.01 0.01 5 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.04 -0.02 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 -0.30 -0.02 -0.02 0.00 7 1 0.00 0.00 0.11 0.00 0.00 -0.03 -0.04 -0.05 0.00 8 6 -0.12 -0.06 0.06 0.02 0.01 -0.01 0.00 0.02 -0.01 9 6 0.12 0.06 0.06 -0.02 -0.01 -0.01 0.00 0.02 0.01 10 6 -0.14 -0.09 -0.08 0.02 0.02 0.01 0.00 -0.01 0.00 11 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 0.01 0.00 12 6 0.14 0.09 -0.08 -0.02 -0.02 0.01 0.00 -0.01 0.00 13 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.21 0.52 -0.24 -0.02 -0.12 0.04 -0.03 -0.14 0.13 16 1 -0.21 -0.52 -0.24 0.02 0.12 0.04 -0.03 -0.14 -0.13 17 1 0.14 0.04 0.01 0.49 0.14 0.08 -0.34 -0.12 -0.08 18 1 -0.08 -0.01 0.11 -0.24 -0.04 0.31 0.35 0.06 -0.44 19 1 0.08 0.01 0.11 0.24 0.04 0.31 0.35 0.06 0.44 20 1 -0.14 -0.04 0.01 -0.49 -0.14 0.08 -0.34 -0.12 0.08 34 35 36 A' A" A' Frequencies -- 1126.9671 1142.7789 1266.8516 Red. masses -- 2.3679 1.1571 7.9452 Frc consts -- 1.7719 0.8904 7.5129 IR Inten -- 2.5616 0.4020 234.8891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.13 -0.04 0.05 -0.01 0.01 0.00 0.01 2 6 0.12 0.03 -0.15 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.12 0.03 0.15 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.06 0.02 0.13 0.04 -0.05 -0.01 0.01 0.00 -0.01 5 6 -0.05 -0.05 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 6 1 -0.10 -0.06 0.00 0.00 0.00 0.79 0.00 0.01 0.00 7 1 -0.07 -0.08 0.00 0.00 0.00 -0.47 -0.01 0.00 0.00 8 6 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.12 -0.12 -0.06 9 6 0.00 0.01 0.01 0.00 0.02 0.01 -0.12 -0.12 0.06 10 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.33 0.28 0.18 11 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.20 -0.17 0.00 12 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.33 0.28 -0.18 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.08 15 1 0.00 -0.11 0.07 0.08 -0.03 -0.08 -0.27 -0.22 0.28 16 1 0.00 -0.11 -0.07 -0.08 0.03 -0.08 -0.27 -0.22 -0.28 17 1 -0.32 -0.27 0.04 0.08 0.17 0.04 -0.02 0.01 -0.02 18 1 -0.09 0.01 0.48 -0.07 0.02 0.10 0.03 0.02 -0.05 19 1 -0.09 0.01 -0.48 0.07 -0.02 0.10 0.03 0.02 0.05 20 1 -0.32 -0.27 -0.04 -0.08 -0.17 0.04 -0.02 0.01 0.02 37 38 39 A" A" A" Frequencies -- 1298.6918 1324.0045 1341.4902 Red. masses -- 1.6458 1.6340 1.8374 Frc consts -- 1.6355 1.6876 1.9482 IR Inten -- 2.9117 1.4824 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 -0.10 -0.06 0.08 0.02 0.00 -0.01 2 6 0.06 0.02 0.01 0.01 0.00 -0.07 0.00 0.00 0.01 3 6 -0.06 -0.02 0.01 -0.01 0.00 -0.07 0.00 0.00 0.01 4 6 0.00 0.01 0.05 0.10 0.06 0.08 -0.02 0.00 -0.01 5 6 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.02 6 1 0.00 0.00 0.35 0.00 0.00 -0.03 0.00 0.00 -0.08 7 1 0.00 0.00 0.81 0.00 0.00 0.07 0.00 0.00 -0.03 8 6 0.00 0.00 0.00 0.02 0.01 0.01 0.13 0.10 0.07 9 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.13 -0.10 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 11 8 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 0.00 0.00 0.00 -0.02 -0.03 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 15 1 0.01 0.02 -0.03 0.04 0.02 -0.08 0.26 0.22 -0.58 16 1 -0.01 -0.02 -0.03 -0.04 -0.02 -0.08 -0.26 -0.22 -0.58 17 1 0.15 0.11 0.11 -0.43 -0.16 -0.08 0.06 -0.01 0.00 18 1 0.06 0.01 -0.16 -0.32 -0.07 0.37 0.05 0.00 -0.05 19 1 -0.06 -0.01 -0.16 0.32 0.07 0.37 -0.05 0.00 -0.05 20 1 -0.15 -0.11 0.11 0.43 0.16 -0.08 -0.06 0.01 0.00 40 41 42 A' A' A' Frequencies -- 1391.4046 1457.3154 1491.8379 Red. masses -- 3.3948 3.1951 1.4351 Frc consts -- 3.8723 3.9980 1.8819 IR Inten -- 18.1256 3.4011 10.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 0.03 0.15 0.04 -0.03 -0.01 -0.01 0.02 2 6 -0.12 -0.03 -0.12 -0.06 -0.01 0.09 -0.02 0.00 -0.10 3 6 -0.12 -0.03 0.12 -0.06 -0.01 -0.09 -0.02 0.00 0.10 4 6 0.18 0.12 -0.03 0.15 0.04 0.03 -0.01 -0.01 -0.02 5 6 -0.10 -0.07 0.00 -0.05 -0.03 0.00 -0.05 -0.05 0.00 6 1 0.07 -0.03 0.00 -0.06 -0.04 0.00 0.64 0.13 0.00 7 1 -0.10 -0.06 0.00 -0.06 -0.14 0.00 0.03 0.66 0.00 8 6 0.00 -0.05 -0.14 0.01 0.04 0.24 0.01 0.01 0.07 9 6 0.00 -0.05 0.14 0.01 0.04 -0.24 0.01 0.01 -0.07 10 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 13 8 0.01 0.01 0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.01 14 8 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.00 0.00 0.01 15 1 0.11 0.28 -0.12 -0.22 -0.21 0.12 -0.07 -0.06 0.04 16 1 0.11 0.28 0.12 -0.22 -0.21 -0.12 -0.07 -0.06 -0.04 17 1 -0.32 -0.31 -0.24 -0.40 -0.13 -0.14 0.10 0.03 0.01 18 1 0.04 0.01 -0.12 -0.24 -0.07 0.13 0.13 0.04 -0.09 19 1 0.04 0.01 0.12 -0.24 -0.07 -0.13 0.13 0.04 0.09 20 1 -0.32 -0.31 0.24 -0.40 -0.13 0.14 0.10 0.03 -0.01 43 44 45 A' A" A" Frequencies -- 1506.3695 1516.1263 1857.4841 Red. masses -- 2.0740 3.2789 12.7725 Frc consts -- 2.7728 4.4406 25.9643 IR Inten -- 0.3063 14.7832 590.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.18 0.06 0.04 -0.01 0.01 0.00 2 6 0.04 0.01 0.18 -0.23 -0.06 -0.09 0.00 0.00 0.00 3 6 0.04 0.01 -0.18 0.23 0.06 -0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.06 -0.18 -0.06 0.04 0.01 -0.01 0.00 5 6 -0.05 -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 6 1 0.51 0.08 0.00 0.00 0.00 0.08 0.00 0.00 0.02 7 1 0.02 0.59 0.00 0.00 0.00 0.31 0.00 0.00 -0.01 8 6 -0.01 0.00 -0.10 0.00 0.01 0.00 -0.03 -0.03 -0.05 9 6 -0.01 0.00 0.10 0.00 -0.01 0.00 0.03 0.03 -0.05 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.18 -0.23 0.50 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.18 0.23 0.50 13 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.09 -0.13 -0.34 14 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.09 0.13 -0.34 15 1 0.09 0.04 -0.03 -0.01 0.03 0.00 -0.05 -0.04 0.11 16 1 0.09 0.04 0.03 0.01 -0.03 0.00 0.05 0.04 0.11 17 1 -0.20 -0.06 0.01 0.16 0.08 0.17 0.00 0.03 0.00 18 1 -0.23 -0.06 0.18 -0.16 -0.04 0.51 0.00 0.01 0.00 19 1 -0.23 -0.06 -0.18 0.16 0.04 0.51 0.00 -0.01 0.00 20 1 -0.20 -0.06 -0.01 -0.16 -0.08 0.17 0.00 -0.03 0.00 46 47 48 A' A' A' Frequencies -- 1917.6501 3022.4991 3139.8168 Red. masses -- 12.5656 1.0717 1.0908 Frc consts -- 27.2254 5.7683 6.3357 IR Inten -- 242.8942 10.2740 14.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.08 0.00 -0.08 0.02 0.00 6 1 0.00 0.00 0.00 -0.23 0.96 0.00 0.02 -0.14 0.00 7 1 0.00 0.01 0.00 0.16 -0.04 0.00 0.98 -0.10 0.00 8 6 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.16 -0.21 0.53 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.16 -0.21 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.09 0.12 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.09 0.12 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.06 0.12 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.04 -0.06 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.03 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 49 50 51 A" A' A" Frequencies -- 3225.8797 3231.3164 3240.9546 Red. masses -- 1.0873 1.0920 1.0955 Frc consts -- 6.6663 6.7176 6.7797 IR Inten -- 0.9721 1.8876 5.2067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 0.01 0.01 0.05 0.01 0.01 0.04 2 6 0.03 0.01 -0.02 0.02 0.01 -0.02 -0.04 -0.01 0.02 3 6 -0.03 -0.01 -0.02 0.02 0.01 0.02 0.04 0.01 0.02 4 6 -0.01 -0.01 0.04 0.01 0.01 -0.05 -0.01 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.01 0.03 0.02 0.01 0.02 0.08 0.03 0.06 16 1 -0.03 -0.01 0.03 0.02 0.01 -0.02 -0.08 -0.03 0.06 17 1 0.12 0.08 -0.49 -0.15 -0.10 0.61 0.11 0.07 -0.45 18 1 0.36 0.14 0.28 -0.22 -0.09 -0.17 -0.39 -0.15 -0.29 19 1 -0.36 -0.14 0.28 -0.22 -0.09 0.17 0.39 0.15 -0.29 20 1 -0.12 -0.08 -0.49 -0.15 -0.10 -0.61 -0.11 -0.07 -0.45 52 53 54 A" A' A' Frequencies -- 3248.6102 3252.4614 3262.2088 Red. masses -- 1.0895 1.1035 1.0987 Frc consts -- 6.7744 6.8775 6.8890 IR Inten -- 1.3240 1.5607 0.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.02 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 8 6 0.05 0.02 -0.03 0.00 0.00 0.00 -0.05 -0.02 0.04 9 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 -0.05 -0.02 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.53 0.17 0.41 0.03 0.01 0.02 0.53 0.17 0.42 16 1 -0.53 -0.17 0.41 0.03 0.01 -0.02 0.53 0.17 -0.42 17 1 -0.02 -0.02 0.10 -0.07 -0.04 0.27 0.01 0.01 -0.04 18 1 0.04 0.01 0.03 0.49 0.19 0.37 -0.02 -0.01 -0.01 19 1 -0.04 -0.01 0.03 0.49 0.19 -0.37 -0.02 -0.01 0.01 20 1 0.02 0.02 0.10 -0.07 -0.04 -0.27 0.01 0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1302.567241 1677.769009 2265.076913 X -0.009917 0.000000 0.999951 Y 0.999951 0.000000 0.009917 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06649 0.05162 0.03824 Rotational constants (GHZ): 1.38553 1.07568 0.79677 1 imaginary frequencies ignored. Zero-point vibrational energy 398118.2 (Joules/Mol) 95.15253 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.70 178.72 184.02 252.19 272.29 (Kelvin) 413.56 573.32 612.82 670.92 810.46 869.60 895.44 1031.90 1052.43 1094.17 1101.82 1144.99 1160.47 1220.02 1233.67 1283.85 1302.70 1317.75 1343.02 1407.76 1411.95 1416.46 1433.18 1542.09 1554.08 1584.16 1601.48 1621.45 1644.20 1822.71 1868.53 1904.94 1930.10 2001.92 2096.75 2146.42 2167.33 2181.36 2672.50 2759.07 4348.70 4517.49 4641.32 4649.14 4663.00 4674.02 4679.56 4693.58 Zero-point correction= 0.151635 (Hartree/Particle) Thermal correction to Energy= 0.160823 Thermal correction to Enthalpy= 0.161767 Thermal correction to Gibbs Free Energy= 0.116868 Sum of electronic and zero-point Energies= -573.219579 Sum of electronic and thermal Energies= -573.210391 Sum of electronic and thermal Enthalpies= -573.209447 Sum of electronic and thermal Free Energies= -573.254346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.918 36.163 94.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 29.983 Vibrational 99.140 30.201 23.322 Vibration 1 0.599 1.965 3.985 Vibration 2 0.610 1.929 3.034 Vibration 3 0.611 1.925 2.977 Vibration 4 0.627 1.873 2.378 Vibration 5 0.633 1.855 2.235 Vibration 6 0.685 1.697 1.489 Vibration 7 0.765 1.473 0.968 Vibration 8 0.788 1.414 0.872 Vibration 9 0.824 1.325 0.748 Vibration 10 0.919 1.111 0.517 Vibration 11 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.175622D-53 -53.755421 -123.776432 Total V=0 0.981266D+16 15.991787 36.822450 Vib (Bot) 0.267003D-67 -67.573484 -155.593698 Vib (Bot) 1 0.270259D+01 0.431780 0.994210 Vib (Bot) 2 0.164354D+01 0.215780 0.496852 Vib (Bot) 3 0.159473D+01 0.202686 0.466702 Vib (Bot) 4 0.114771D+01 0.059834 0.137772 Vib (Bot) 5 0.105781D+01 0.024407 0.056200 Vib (Bot) 6 0.666234D+00 -0.176373 -0.406114 Vib (Bot) 7 0.447792D+00 -0.348924 -0.803427 Vib (Bot) 8 0.410372D+00 -0.386823 -0.890692 Vib (Bot) 9 0.362841D+00 -0.440284 -1.013792 Vib (Bot) 10 0.275030D+00 -0.560620 -1.290876 Vib (Bot) 11 0.245934D+00 -0.609182 -1.402694 Vib (V=0) 0.149184D+03 2.173724 5.005184 Vib (V=0) 1 0.324845D+01 0.511676 1.178178 Vib (V=0) 2 0.221791D+01 0.345944 0.796566 Vib (V=0) 3 0.217127D+01 0.336714 0.775313 Vib (V=0) 4 0.175190D+01 0.243509 0.560699 Vib (V=0) 5 0.167003D+01 0.222723 0.512839 Vib (V=0) 6 0.133299D+01 0.124826 0.287423 Vib (V=0) 7 0.117121D+01 0.068633 0.158034 Vib (V=0) 8 0.114684D+01 0.059504 0.137012 Vib (V=0) 9 0.111778D+01 0.048357 0.111345 Vib (V=0) 10 0.107065D+01 0.029648 0.068266 Vib (V=0) 11 0.105721D+01 0.024161 0.055634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.796442D+06 5.901154 13.587909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062258 0.000008546 0.000059320 2 6 0.000055880 -0.000001986 0.000005919 3 6 -0.000047734 -0.000001986 -0.000029649 4 6 -0.000085566 0.000008546 0.000008575 5 6 0.000003064 -0.000109626 -0.000008927 6 1 0.000004702 0.000010557 -0.000013698 7 1 0.000000674 0.000043571 -0.000001964 8 6 0.000386464 -0.000011641 0.000150861 9 6 -0.000397639 -0.000011641 -0.000118307 10 6 0.000049846 -0.000035908 0.000000440 11 8 -0.000009539 0.000010215 0.000027787 12 6 -0.000039607 -0.000035908 -0.000030267 13 8 0.000019353 0.000011730 -0.000006225 14 8 -0.000011450 0.000011730 -0.000016799 15 1 -0.000003693 0.000031529 0.000000654 16 1 0.000002513 0.000031529 0.000002784 17 1 -0.000011400 0.000028574 -0.000014239 18 1 0.000008012 -0.000008203 -0.000003973 19 1 -0.000003883 -0.000008203 -0.000008056 20 1 0.000017742 0.000028574 -0.000004235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397639 RMS 0.000081067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000277593 RMS 0.000029644 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02268 0.00302 0.00459 0.01001 0.01207 Eigenvalues --- 0.01233 0.01300 0.01483 0.01554 0.01981 Eigenvalues --- 0.02315 0.02464 0.02915 0.03388 0.03719 Eigenvalues --- 0.03984 0.04195 0.04270 0.04315 0.04699 Eigenvalues --- 0.04745 0.05244 0.06002 0.07167 0.07382 Eigenvalues --- 0.07753 0.10322 0.10962 0.12230 0.13695 Eigenvalues --- 0.13809 0.16290 0.17450 0.21790 0.24120 Eigenvalues --- 0.25561 0.25887 0.27160 0.28997 0.32440 Eigenvalues --- 0.33420 0.33662 0.34372 0.34948 0.36800 Eigenvalues --- 0.36858 0.36918 0.37238 0.37274 0.37339 Eigenvalues --- 0.42008 0.43674 0.91252 0.92276 Eigenvectors required to have negative eigenvalues: R3 R10 D60 D58 D35 1 0.56575 0.56575 -0.15149 0.15149 -0.14633 D7 D67 D73 D66 D72 1 0.14633 0.12766 -0.12766 0.11408 -0.11408 Angle between quadratic step and forces= 72.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028888 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65196 -0.00002 0.00000 -0.00026 -0.00026 2.65171 R2 2.85651 0.00001 0.00000 -0.00005 -0.00005 2.85646 R3 4.19874 -0.00001 0.00000 0.00149 0.00149 4.20022 R4 2.04959 -0.00002 0.00000 -0.00005 -0.00005 2.04955 R5 2.64805 -0.00006 0.00000 0.00004 0.00004 2.64809 R6 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R7 2.65196 -0.00002 0.00000 -0.00026 -0.00026 2.65171 R8 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R9 2.85651 0.00001 0.00000 -0.00005 -0.00005 2.85646 R10 4.19874 -0.00001 0.00000 0.00149 0.00149 4.20022 R11 2.04959 -0.00002 0.00000 -0.00005 -0.00005 2.04955 R12 2.08347 -0.00001 0.00000 -0.00005 -0.00005 2.08342 R13 2.06306 0.00001 0.00000 0.00002 0.00002 2.06309 R14 2.64266 0.00028 0.00000 0.00067 0.00067 2.64332 R15 2.79699 -0.00005 0.00000 -0.00021 -0.00021 2.79678 R16 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 R17 2.79699 -0.00005 0.00000 -0.00021 -0.00021 2.79678 R18 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 R19 2.64640 0.00004 0.00000 0.00003 0.00003 2.64643 R20 2.26976 0.00001 0.00000 0.00004 0.00004 2.26980 R21 2.64640 0.00004 0.00000 0.00003 0.00003 2.64643 R22 2.26976 0.00001 0.00000 0.00004 0.00004 2.26980 A1 1.86269 0.00000 0.00000 0.00025 0.00025 1.86294 A2 1.76107 0.00002 0.00000 -0.00006 -0.00006 1.76102 A3 2.16643 0.00000 0.00000 0.00015 0.00015 2.16657 A4 1.54770 0.00003 0.00000 -0.00003 -0.00003 1.54766 A5 2.15842 0.00000 0.00000 0.00004 0.00004 2.15846 A6 1.79115 -0.00004 0.00000 -0.00074 -0.00074 1.79042 A7 1.90147 0.00001 0.00000 -0.00004 -0.00004 1.90143 A8 2.18524 -0.00001 0.00000 -0.00004 -0.00004 2.18520 A9 2.18822 0.00000 0.00000 0.00009 0.00009 2.18831 A10 1.90147 0.00001 0.00000 -0.00004 -0.00004 1.90143 A11 2.18822 0.00000 0.00000 0.00009 0.00009 2.18831 A12 2.18524 -0.00001 0.00000 -0.00004 -0.00004 2.18520 A13 1.86269 0.00000 0.00000 0.00025 0.00025 1.86294 A14 1.76107 0.00002 0.00000 -0.00006 -0.00006 1.76102 A15 2.16643 0.00000 0.00000 0.00015 0.00015 2.16657 A16 1.54770 0.00003 0.00000 -0.00003 -0.00003 1.54766 A17 2.15842 0.00000 0.00000 0.00004 0.00004 2.15846 A18 1.79115 -0.00004 0.00000 -0.00074 -0.00074 1.79042 A19 1.74191 -0.00002 0.00000 -0.00014 -0.00014 1.74178 A20 1.88833 0.00001 0.00000 0.00025 0.00025 1.88858 A21 2.02824 0.00000 0.00000 -0.00025 -0.00025 2.02799 A22 1.88833 0.00001 0.00000 0.00025 0.00025 1.88858 A23 2.02824 0.00000 0.00000 -0.00025 -0.00025 2.02799 A24 1.87995 0.00000 0.00000 0.00018 0.00018 1.88013 A25 1.77799 -0.00004 0.00000 -0.00020 -0.00020 1.77780 A26 1.76568 0.00003 0.00000 -0.00014 -0.00014 1.76554 A27 1.61752 0.00002 0.00000 0.00029 0.00029 1.61781 A28 1.87481 -0.00003 0.00000 -0.00013 -0.00013 1.87468 A29 2.21068 0.00002 0.00000 0.00011 0.00011 2.21079 A30 2.08855 0.00001 0.00000 0.00002 0.00002 2.08857 A31 1.77799 -0.00004 0.00000 -0.00020 -0.00020 1.77780 A32 1.76568 0.00003 0.00000 -0.00014 -0.00014 1.76554 A33 1.61752 0.00002 0.00000 0.00029 0.00029 1.61781 A34 1.87481 -0.00003 0.00000 -0.00013 -0.00013 1.87468 A35 2.21068 0.00002 0.00000 0.00011 0.00011 2.21079 A36 2.08855 0.00001 0.00000 0.00002 0.00002 2.08857 A37 1.87633 0.00001 0.00000 0.00015 0.00015 1.87648 A38 2.28240 -0.00002 0.00000 -0.00016 -0.00016 2.28224 A39 2.12441 0.00001 0.00000 0.00001 0.00001 2.12443 A40 1.90780 0.00003 0.00000 -0.00012 -0.00012 1.90768 A41 1.87633 0.00001 0.00000 0.00015 0.00015 1.87648 A42 2.28240 -0.00002 0.00000 -0.00016 -0.00016 2.28224 A43 2.12441 0.00001 0.00000 0.00001 0.00001 2.12443 D1 0.32505 0.00001 0.00000 -0.00025 -0.00025 0.32480 D2 -2.94842 0.00002 0.00000 -0.00015 -0.00015 -2.94857 D3 -1.27906 -0.00003 0.00000 -0.00025 -0.00025 -1.27931 D4 1.73065 -0.00003 0.00000 -0.00014 -0.00014 1.73051 D5 3.02242 0.00001 0.00000 0.00069 0.00069 3.02311 D6 -0.25106 0.00001 0.00000 0.00080 0.00080 -0.25026 D7 -0.48812 -0.00001 0.00000 0.00044 0.00044 -0.48768 D8 1.48366 -0.00001 0.00000 0.00073 0.00073 1.48439 D9 -2.68334 0.00000 0.00000 0.00099 0.00099 -2.68235 D10 1.27445 0.00002 0.00000 0.00037 0.00037 1.27482 D11 -3.03696 0.00002 0.00000 0.00067 0.00067 -3.03629 D12 -0.92077 0.00003 0.00000 0.00093 0.00093 -0.91984 D13 3.09515 0.00000 0.00000 -0.00053 -0.00053 3.09461 D14 -1.21626 0.00000 0.00000 -0.00024 -0.00024 -1.21650 D15 0.89993 0.00001 0.00000 0.00002 0.00002 0.89995 D16 1.18277 0.00000 0.00000 0.00012 0.00012 1.18288 D17 -0.74912 0.00003 0.00000 0.00035 0.00035 -0.74876 D18 -2.86005 0.00001 0.00000 0.00028 0.00028 -2.85978 D19 -0.68089 -0.00001 0.00000 -0.00013 -0.00013 -0.68101 D20 -2.61277 0.00002 0.00000 0.00011 0.00011 -2.61266 D21 1.55948 0.00000 0.00000 0.00004 0.00004 1.55952 D22 -2.84981 -0.00001 0.00000 -0.00006 -0.00006 -2.84988 D23 1.50149 0.00002 0.00000 0.00017 0.00017 1.50166 D24 -0.60945 0.00000 0.00000 0.00010 0.00010 -0.60935 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.00943 0.00000 0.00000 0.00010 0.00010 3.00952 D27 -3.00943 0.00000 0.00000 -0.00010 -0.00010 -3.00952 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.32505 -0.00001 0.00000 0.00025 0.00025 -0.32480 D30 1.27906 0.00003 0.00000 0.00025 0.00025 1.27931 D31 -3.02242 -0.00001 0.00000 -0.00069 -0.00069 -3.02311 D32 2.94842 -0.00002 0.00000 0.00015 0.00015 2.94857 D33 -1.73065 0.00003 0.00000 0.00014 0.00014 -1.73051 D34 0.25106 -0.00001 0.00000 -0.00080 -0.00080 0.25026 D35 0.48812 0.00001 0.00000 -0.00044 -0.00044 0.48768 D36 -1.48366 0.00001 0.00000 -0.00073 -0.00073 -1.48439 D37 2.68334 0.00000 0.00000 -0.00099 -0.00099 2.68235 D38 -1.27445 -0.00002 0.00000 -0.00037 -0.00037 -1.27482 D39 3.03696 -0.00002 0.00000 -0.00067 -0.00067 3.03629 D40 0.92077 -0.00003 0.00000 -0.00093 -0.00093 0.91984 D41 -3.09515 0.00000 0.00000 0.00053 0.00053 -3.09461 D42 1.21626 0.00000 0.00000 0.00024 0.00024 1.21650 D43 -0.89993 -0.00001 0.00000 -0.00002 -0.00002 -0.89995 D44 -1.18277 0.00000 0.00000 -0.00012 -0.00012 -1.18288 D45 0.74912 -0.00003 0.00000 -0.00035 -0.00035 0.74876 D46 2.86005 -0.00001 0.00000 -0.00028 -0.00028 2.85978 D47 0.68089 0.00001 0.00000 0.00013 0.00013 0.68101 D48 2.61277 -0.00002 0.00000 -0.00011 -0.00011 2.61266 D49 -1.55948 0.00000 0.00000 -0.00004 -0.00004 -1.55952 D50 2.84981 0.00001 0.00000 0.00006 0.00006 2.84988 D51 -1.50149 -0.00002 0.00000 -0.00017 -0.00017 -1.50166 D52 0.60945 0.00000 0.00000 -0.00010 -0.00010 0.60935 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.84767 0.00001 0.00000 -0.00027 -0.00027 1.84740 D55 -1.78849 0.00000 0.00000 -0.00026 -0.00026 -1.78875 D56 -1.84767 -0.00001 0.00000 0.00027 0.00027 -1.84740 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.64703 -0.00001 0.00000 0.00001 0.00001 2.64704 D59 1.78849 0.00000 0.00000 0.00026 0.00026 1.78875 D60 -2.64703 0.00001 0.00000 -0.00001 -0.00001 -2.64704 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.75992 0.00003 0.00000 0.00055 0.00055 -1.75936 D63 1.37239 0.00004 0.00000 0.00092 0.00092 1.37331 D64 0.09644 -0.00001 0.00000 0.00025 0.00025 0.09668 D65 -3.05444 0.00000 0.00000 0.00061 0.00061 -3.05383 D66 2.78446 -0.00001 0.00000 0.00029 0.00029 2.78475 D67 -0.36641 -0.00001 0.00000 0.00065 0.00065 -0.36576 D68 1.75992 -0.00003 0.00000 -0.00055 -0.00055 1.75936 D69 -1.37239 -0.00004 0.00000 -0.00092 -0.00092 -1.37331 D70 -0.09644 0.00001 0.00000 -0.00025 -0.00025 -0.09668 D71 3.05444 0.00000 0.00000 -0.00061 -0.00061 3.05383 D72 -2.78446 0.00001 0.00000 -0.00029 -0.00029 -2.78475 D73 0.36641 0.00001 0.00000 -0.00065 -0.00065 0.36576 D74 0.15948 -0.00001 0.00000 0.00040 0.00040 0.15989 D75 -2.99038 0.00000 0.00000 0.00073 0.00073 -2.98965 D76 -0.15948 0.00001 0.00000 -0.00040 -0.00040 -0.15989 D77 2.99038 0.00000 0.00000 -0.00073 -0.00073 2.98965 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.538720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4034 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 2.2219 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0846 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4013 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.0842 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0842 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5116 -DE/DX = 0.0 ! ! R10 R(4,8) 2.2219 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1025 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3984 -DE/DX = 0.0003 ! ! R15 R(8,12) 1.4801 -DE/DX = 0.0 ! ! R16 R(8,16) 1.082 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4801 -DE/DX = 0.0 ! ! R18 R(9,15) 1.082 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4004 -DE/DX = 0.0 ! ! R20 R(10,14) 1.2011 -DE/DX = 0.0 ! ! R21 R(11,12) 1.4004 -DE/DX = 0.0 ! ! R22 R(12,13) 1.2011 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7245 -DE/DX = 0.0 ! ! A2 A(2,1,9) 100.9022 -DE/DX = 0.0 ! ! A3 A(2,1,20) 124.1271 -DE/DX = 0.0 ! ! A4 A(5,1,9) 88.6764 -DE/DX = 0.0 ! ! A5 A(5,1,20) 123.6685 -DE/DX = 0.0 ! ! A6 A(9,1,20) 102.6256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9464 -DE/DX = 0.0 ! ! A8 A(1,2,19) 125.2048 -DE/DX = 0.0 ! ! A9 A(3,2,19) 125.3758 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.9464 -DE/DX = 0.0 ! ! A11 A(2,3,18) 125.3758 -DE/DX = 0.0 ! ! A12 A(4,3,18) 125.2048 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.7245 -DE/DX = 0.0 ! ! A14 A(3,4,8) 100.9022 -DE/DX = 0.0 ! ! A15 A(3,4,17) 124.1271 -DE/DX = 0.0 ! ! A16 A(5,4,8) 88.6764 -DE/DX = 0.0 ! ! A17 A(5,4,17) 123.6685 -DE/DX = 0.0 ! ! A18 A(8,4,17) 102.6256 -DE/DX = 0.0 ! ! A19 A(1,5,4) 99.8043 -DE/DX = 0.0 ! ! A20 A(1,5,6) 108.1935 -DE/DX = 0.0 ! ! A21 A(1,5,7) 116.2094 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.1935 -DE/DX = 0.0 ! ! A23 A(4,5,7) 116.2094 -DE/DX = 0.0 ! ! A24 A(6,5,7) 107.7133 -DE/DX = 0.0 ! ! A25 A(4,8,9) 101.8714 -DE/DX = 0.0 ! ! A26 A(4,8,12) 101.1659 -DE/DX = 0.0 ! ! A27 A(4,8,16) 92.6773 -DE/DX = 0.0 ! ! A28 A(9,8,12) 107.4187 -DE/DX = 0.0 ! ! A29 A(9,8,16) 126.6626 -DE/DX = 0.0 ! ! A30 A(12,8,16) 119.6649 -DE/DX = 0.0 ! ! A31 A(1,9,8) 101.8714 -DE/DX = 0.0 ! ! A32 A(1,9,10) 101.1659 -DE/DX = 0.0 ! ! A33 A(1,9,15) 92.6773 -DE/DX = 0.0 ! ! A34 A(8,9,10) 107.4187 -DE/DX = 0.0 ! ! A35 A(8,9,15) 126.6626 -DE/DX = 0.0 ! ! A36 A(10,9,15) 119.6649 -DE/DX = 0.0 ! ! A37 A(9,10,11) 107.5059 -DE/DX = 0.0 ! ! A38 A(9,10,14) 130.7721 -DE/DX = 0.0 ! ! A39 A(11,10,14) 121.7199 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.309 -DE/DX = 0.0 ! ! A41 A(8,12,11) 107.5059 -DE/DX = 0.0 ! ! A42 A(8,12,13) 130.7721 -DE/DX = 0.0 ! ! A43 A(11,12,13) 121.7199 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 18.6243 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -168.9322 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -73.2847 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 99.1588 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 173.172 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -14.3845 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -27.9672 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 85.0074 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -153.744 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 73.0204 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -174.005 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -52.7564 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) 177.3389 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -69.6865 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 51.5621 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 67.7675 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -42.9212 -DE/DX = 0.0 ! ! D18 D(2,1,9,15) -163.869 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -39.0119 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -149.7005 -DE/DX = 0.0 ! ! D21 D(5,1,9,15) 89.3516 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -163.2824 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 86.029 -DE/DX = 0.0 ! ! D24 D(20,1,9,15) -34.9188 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 172.4275 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -172.4275 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -18.6243 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 73.2847 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -173.172 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 168.9322 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -99.1588 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 14.3845 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 27.9672 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -85.0074 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 153.744 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -73.0204 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) 174.005 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 52.7564 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) -177.3389 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 69.6865 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -51.5621 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -67.7675 -DE/DX = 0.0 ! ! D45 D(3,4,8,12) 42.9212 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 163.869 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 39.0119 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) 149.7005 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) -89.3516 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 163.2824 -DE/DX = 0.0 ! ! D51 D(17,4,8,12) -86.029 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) 34.9188 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 105.8634 -DE/DX = 0.0 ! ! D55 D(4,8,9,15) -102.4729 -DE/DX = 0.0 ! ! D56 D(12,8,9,1) -105.8634 -DE/DX = 0.0 ! ! D57 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(12,8,9,15) 151.6637 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) 102.4729 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) -151.6637 -DE/DX = 0.0 ! ! D61 D(16,8,9,15) 0.0 -DE/DX = 0.0 ! ! D62 D(4,8,12,11) -100.8358 -DE/DX = 0.0 ! ! D63 D(4,8,12,13) 78.6323 -DE/DX = 0.0 ! ! D64 D(9,8,12,11) 5.5253 -DE/DX = 0.0 ! ! D65 D(9,8,12,13) -175.0066 -DE/DX = 0.0 ! ! D66 D(16,8,12,11) 159.5379 -DE/DX = 0.0 ! ! D67 D(16,8,12,13) -20.994 -DE/DX = 0.0 ! ! D68 D(1,9,10,11) 100.8358 -DE/DX = 0.0 ! ! D69 D(1,9,10,14) -78.6323 -DE/DX = 0.0 ! ! D70 D(8,9,10,11) -5.5253 -DE/DX = 0.0 ! ! D71 D(8,9,10,14) 175.0066 -DE/DX = 0.0 ! ! D72 D(15,9,10,11) -159.5379 -DE/DX = 0.0 ! ! D73 D(15,9,10,14) 20.994 -DE/DX = 0.0 ! ! D74 D(9,10,11,12) 9.1376 -DE/DX = 0.0 ! ! D75 D(14,10,11,12) -171.336 -DE/DX = 0.0 ! ! D76 D(10,11,12,8) -9.1376 -DE/DX = 0.0 ! ! 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 14 minutes 4.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 17:12:43 2019.