Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200881/Gau-25503.inp" -scrdir="/scratch/webmo-13362/200881/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25504. 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 20-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------------- trans,trans dibenzidylacetone ----------------------------- 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 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 H 25 B25 24 A24 23 D23 0 H 24 B26 23 A25 22 D24 0 H 23 B27 22 A26 21 D25 0 H 22 B28 21 A27 20 D26 0 H 21 B29 20 A28 19 D27 0 H 19 B30 1 A29 2 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.48408 B2 1.48408 B3 1.35532 B4 1.46175 B5 1.40699 B6 1.39428 B7 1.39615 B8 1.39997 B9 1.40795 B10 1.08931 B11 1.08795 B12 1.0875 B13 1.0883 B14 1.08884 B15 1.09718 B16 1.09613 B17 1.2429 B18 1.35532 B19 1.46175 B20 1.40795 B21 1.39252 B22 1.39997 B23 1.39615 B24 1.39428 B25 1.08884 B26 1.0883 B27 1.0875 B28 1.08795 B29 1.08931 B30 1.09718 B31 1.09613 A1 116.13208 A2 119.80352 A3 127.33772 A4 118.38956 A5 121.00342 A6 119.98492 A7 119.61816 A8 118.42813 A9 120.16072 A10 119.5884 A11 120.21384 A12 120.1551 A13 119.91752 A14 116.53387 A15 122.3175 A16 121.93283 A17 119.80352 A18 127.33772 A19 123.17774 A20 120.49992 A21 120.45603 A22 119.61816 A23 119.98492 A24 119.91752 A25 120.1551 A26 120.16667 A27 119.5884 A28 120.16072 A29 116.12283 A30 117.87763 D1 176.57233 D2 -179.52975 D3 -171.18939 D4 179.80136 D5 0.2578 D6 0.22323 D7 -0.95092 D8 -178.44551 D9 179.89835 D10 179.8041 D11 -179.90371 D12 179.97257 D13 7.912 D14 0.03828 D15 -2.8902 D16 -176.57233 D17 179.52975 D18 -9.60104 D19 179.60977 D20 0.72639 D21 -0.01071 D22 -0.22323 D23 -179.97257 D24 179.90371 D25 179.57037 D26 -179.89835 D27 -0.76378 D28 -1.36568 D29 3.01469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4841 estimate D2E/DX2 ! ! R2 R(1,19) 1.3553 estimate D2E/DX2 ! ! R3 R(1,32) 1.0961 estimate D2E/DX2 ! ! R4 R(2,3) 1.4841 estimate D2E/DX2 ! ! R5 R(2,18) 1.2429 estimate D2E/DX2 ! ! R6 R(3,4) 1.3553 estimate D2E/DX2 ! ! R7 R(3,17) 1.0961 estimate D2E/DX2 ! ! R8 R(4,5) 1.4618 estimate D2E/DX2 ! ! R9 R(4,16) 1.0972 estimate D2E/DX2 ! ! R10 R(5,6) 1.407 estimate D2E/DX2 ! ! R11 R(5,10) 1.408 estimate D2E/DX2 ! ! R12 R(6,7) 1.3943 estimate D2E/DX2 ! ! R13 R(6,15) 1.0888 estimate D2E/DX2 ! ! R14 R(7,8) 1.3961 estimate D2E/DX2 ! ! R15 R(7,14) 1.0883 estimate D2E/DX2 ! ! R16 R(8,9) 1.4 estimate D2E/DX2 ! ! R17 R(8,13) 1.0875 estimate D2E/DX2 ! ! R18 R(9,10) 1.3925 estimate D2E/DX2 ! ! R19 R(9,12) 1.0879 estimate D2E/DX2 ! ! R20 R(10,11) 1.0893 estimate D2E/DX2 ! ! R21 R(19,20) 1.4618 estimate D2E/DX2 ! ! R22 R(19,31) 1.0972 estimate D2E/DX2 ! ! R23 R(20,21) 1.408 estimate D2E/DX2 ! ! R24 R(20,25) 1.407 estimate D2E/DX2 ! ! R25 R(21,22) 1.3925 estimate D2E/DX2 ! ! R26 R(21,30) 1.0893 estimate D2E/DX2 ! ! R27 R(22,23) 1.4 estimate D2E/DX2 ! ! R28 R(22,29) 1.0879 estimate D2E/DX2 ! ! R29 R(23,24) 1.3961 estimate D2E/DX2 ! ! R30 R(23,28) 1.0875 estimate D2E/DX2 ! ! R31 R(24,25) 1.3943 estimate D2E/DX2 ! ! R32 R(24,27) 1.0883 estimate D2E/DX2 ! ! R33 R(25,26) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,19) 119.8035 estimate D2E/DX2 ! ! A2 A(2,1,32) 117.8776 estimate D2E/DX2 ! ! A3 A(19,1,32) 122.3175 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.1321 estimate D2E/DX2 ! ! A5 A(1,2,18) 121.9328 estimate D2E/DX2 ! ! A6 A(3,2,18) 121.9328 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8035 estimate D2E/DX2 ! ! A8 A(2,3,17) 117.8776 estimate D2E/DX2 ! ! A9 A(4,3,17) 122.3175 estimate D2E/DX2 ! ! A10 A(3,4,5) 127.3377 estimate D2E/DX2 ! ! A11 A(3,4,16) 116.1228 estimate D2E/DX2 ! ! A12 A(5,4,16) 116.5339 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.3896 estimate D2E/DX2 ! ! A14 A(4,5,10) 123.1777 estimate D2E/DX2 ! ! A15 A(6,5,10) 118.4281 estimate D2E/DX2 ! ! A16 A(5,6,7) 121.0034 estimate D2E/DX2 ! ! A17 A(5,6,15) 119.0785 estimate D2E/DX2 ! ! A18 A(7,6,15) 119.9175 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.9849 estimate D2E/DX2 ! ! A20 A(6,7,14) 119.8599 estimate D2E/DX2 ! ! A21 A(8,7,14) 120.1551 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.6182 estimate D2E/DX2 ! ! A23 A(7,8,13) 120.2138 estimate D2E/DX2 ! ! A24 A(9,8,13) 120.1667 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.456 estimate D2E/DX2 ! ! A26 A(8,9,12) 119.9526 estimate D2E/DX2 ! ! A27 A(10,9,12) 119.5884 estimate D2E/DX2 ! ! A28 A(5,10,9) 120.4999 estimate D2E/DX2 ! ! A29 A(5,10,11) 120.1607 estimate D2E/DX2 ! ! A30 A(9,10,11) 119.3383 estimate D2E/DX2 ! ! A31 A(1,19,20) 127.3377 estimate D2E/DX2 ! ! A32 A(1,19,31) 116.1228 estimate D2E/DX2 ! ! A33 A(20,19,31) 116.5339 estimate D2E/DX2 ! ! A34 A(19,20,21) 123.1777 estimate D2E/DX2 ! ! A35 A(19,20,25) 118.3896 estimate D2E/DX2 ! ! A36 A(21,20,25) 118.4281 estimate D2E/DX2 ! ! A37 A(20,21,22) 120.4999 estimate D2E/DX2 ! ! A38 A(20,21,30) 120.1607 estimate D2E/DX2 ! ! A39 A(22,21,30) 119.3383 estimate D2E/DX2 ! ! A40 A(21,22,23) 120.456 estimate D2E/DX2 ! ! A41 A(21,22,29) 119.5884 estimate D2E/DX2 ! ! A42 A(23,22,29) 119.9526 estimate D2E/DX2 ! ! A43 A(22,23,24) 119.6182 estimate D2E/DX2 ! ! A44 A(22,23,28) 120.1667 estimate D2E/DX2 ! ! A45 A(24,23,28) 120.2138 estimate D2E/DX2 ! ! A46 A(23,24,25) 119.9849 estimate D2E/DX2 ! ! A47 A(23,24,27) 120.1551 estimate D2E/DX2 ! ! A48 A(25,24,27) 119.8599 estimate D2E/DX2 ! ! A49 A(20,25,24) 121.0034 estimate D2E/DX2 ! ! A50 A(20,25,26) 119.0785 estimate D2E/DX2 ! ! A51 A(24,25,26) 119.9175 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -176.5723 estimate D2E/DX2 ! ! D2 D(19,1,2,18) 2.8902 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 3.0147 estimate D2E/DX2 ! ! D4 D(32,1,2,18) -177.5228 estimate D2E/DX2 ! ! D5 D(2,1,19,20) 179.5297 estimate D2E/DX2 ! ! D6 D(2,1,19,31) -1.3657 estimate D2E/DX2 ! ! D7 D(32,1,19,20) -0.0383 estimate D2E/DX2 ! ! D8 D(32,1,19,31) 179.0663 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 176.5723 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -3.0147 estimate D2E/DX2 ! ! D11 D(18,2,3,4) -2.8902 estimate D2E/DX2 ! ! D12 D(18,2,3,17) 177.5228 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -179.5297 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 1.3657 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 0.0383 estimate D2E/DX2 ! ! D16 D(17,3,4,16) -179.0663 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -171.1894 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 9.601 estimate D2E/DX2 ! ! D19 D(16,4,5,6) 7.912 estimate D2E/DX2 ! ! D20 D(16,4,5,10) -171.2976 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 179.8014 estimate D2E/DX2 ! ! D22 D(4,5,6,15) 0.0842 estimate D2E/DX2 ! ! D23 D(10,5,6,7) -0.9509 estimate D2E/DX2 ! ! D24 D(10,5,6,15) 179.332 estimate D2E/DX2 ! ! D25 D(4,5,10,9) -179.6098 estimate D2E/DX2 ! ! D26 D(4,5,10,11) 0.7638 estimate D2E/DX2 ! ! D27 D(6,5,10,9) 1.1809 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -178.4455 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.2578 estimate D2E/DX2 ! ! D30 D(5,6,7,14) -179.6156 estimate D2E/DX2 ! ! D31 D(15,6,7,8) 179.9726 estimate D2E/DX2 ! ! D32 D(15,6,7,14) 0.0991 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.2232 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 179.8041 estimate D2E/DX2 ! ! D35 D(14,7,8,9) -179.9037 estimate D2E/DX2 ! ! D36 D(14,7,8,13) -0.3228 estimate D2E/DX2 ! ! D37 D(7,8,9,10) 0.0107 estimate D2E/DX2 ! ! D38 D(7,8,9,12) 179.3837 estimate D2E/DX2 ! ! D39 D(13,8,9,10) -179.5704 estimate D2E/DX2 ! ! D40 D(13,8,9,12) -0.1974 estimate D2E/DX2 ! ! D41 D(8,9,10,5) -0.7264 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 178.9031 estimate D2E/DX2 ! ! D43 D(12,9,10,5) 179.8984 estimate D2E/DX2 ! ! D44 D(12,9,10,11) -0.4721 estimate D2E/DX2 ! ! D45 D(1,19,20,21) -9.601 estimate D2E/DX2 ! ! D46 D(1,19,20,25) 171.1894 estimate D2E/DX2 ! ! D47 D(31,19,20,21) 171.2976 estimate D2E/DX2 ! ! D48 D(31,19,20,25) -7.912 estimate D2E/DX2 ! ! D49 D(19,20,21,22) 179.6098 estimate D2E/DX2 ! ! D50 D(19,20,21,30) -0.7638 estimate D2E/DX2 ! ! D51 D(25,20,21,22) -1.1809 estimate D2E/DX2 ! ! D52 D(25,20,21,30) 178.4455 estimate D2E/DX2 ! ! D53 D(19,20,25,24) -179.8014 estimate D2E/DX2 ! ! D54 D(19,20,25,26) -0.0842 estimate D2E/DX2 ! ! D55 D(21,20,25,24) 0.9509 estimate D2E/DX2 ! ! D56 D(21,20,25,26) -179.332 estimate D2E/DX2 ! ! D57 D(20,21,22,23) 0.7264 estimate D2E/DX2 ! ! D58 D(20,21,22,29) -179.8984 estimate D2E/DX2 ! ! D59 D(30,21,22,23) -178.9031 estimate D2E/DX2 ! ! D60 D(30,21,22,29) 0.4721 estimate D2E/DX2 ! ! D61 D(21,22,23,24) -0.0107 estimate D2E/DX2 ! ! D62 D(21,22,23,28) 179.5704 estimate D2E/DX2 ! ! D63 D(29,22,23,24) -179.3837 estimate D2E/DX2 ! ! D64 D(29,22,23,28) 0.1974 estimate D2E/DX2 ! ! D65 D(22,23,24,25) -0.2232 estimate D2E/DX2 ! ! D66 D(22,23,24,27) 179.9037 estimate D2E/DX2 ! ! D67 D(28,23,24,25) -179.8041 estimate D2E/DX2 ! ! D68 D(28,23,24,27) 0.3228 estimate D2E/DX2 ! ! D69 D(23,24,25,20) -0.2578 estimate D2E/DX2 ! ! D70 D(23,24,25,26) -179.9726 estimate D2E/DX2 ! ! D71 D(27,24,25,20) 179.6156 estimate D2E/DX2 ! ! D72 D(27,24,25,26) -0.0991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 166 maximum allowed number of steps= 192. 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 1.484076 3 6 0 1.332375 0.000000 2.137724 4 6 0 1.420089 0.070315 3.488373 5 6 0 2.637042 0.091297 4.297886 6 6 0 2.513290 -0.021969 5.694835 7 6 0 3.638162 -0.012411 6.518598 8 6 0 4.911126 0.116343 5.959837 9 6 0 5.048323 0.239994 4.572108 10 6 0 3.925394 0.235496 3.748629 11 1 0 4.051958 0.350934 2.672870 12 1 0 6.036980 0.350718 4.131732 13 1 0 5.790825 0.127440 6.599103 14 1 0 3.521282 -0.107527 7.596410 15 1 0 1.521065 -0.122891 6.131742 16 1 0 0.468320 0.101207 4.033329 17 1 0 2.218681 -0.050957 1.494789 18 8 0 -1.054765 0.009895 2.141477 19 6 0 -1.173954 0.070315 -0.673631 20 6 0 -1.364722 0.091297 -2.122730 21 6 0 -0.304166 0.235496 -3.037473 22 6 0 -0.548885 0.239994 -4.408313 23 6 0 -1.855189 0.116343 -4.896353 24 6 0 -2.917500 -0.012411 -3.999612 25 6 0 -2.673382 -0.021969 -2.626903 26 1 0 -3.502646 -0.122891 -1.928535 27 1 0 -3.936619 -0.107527 -4.369393 28 1 0 -2.041654 0.127440 -5.967690 29 1 0 0.281923 0.350718 -5.101950 30 1 0 0.717374 0.350934 -2.677291 31 1 0 -2.082404 0.101207 -0.059171 32 1 0 0.967581 -0.050957 -0.512534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484076 0.000000 3 C 2.518946 1.484076 0.000000 4 C 3.767007 2.457398 1.355319 0.000000 5 C 5.043228 3.857441 2.525230 1.461754 0.000000 6 C 6.224809 4.903835 3.748076 2.464158 1.406986 7 C 7.465152 6.211505 4.950642 3.756188 2.438147 8 C 7.723493 6.645685 5.237321 4.277568 2.816765 9 C 6.815228 5.922762 4.448830 3.790429 2.431376 10 C 5.432899 4.537883 3.061735 2.524196 1.407951 11 H 4.866801 4.237304 2.793862 2.769571 2.170270 12 H 7.323889 6.601380 5.121756 4.669927 3.413867 13 H 8.780550 7.727445 6.308559 5.365001 3.904261 14 H 8.373556 7.054901 5.882187 4.617641 3.420771 15 H 6.318781 4.891783 4.000360 2.652343 2.157384 16 H 4.061688 2.593889 2.085702 1.097177 2.184821 17 H 2.675731 2.219292 1.096130 2.151007 2.837712 18 O 2.387164 1.242902 2.387164 2.818277 4.276232 19 C 1.355319 2.457398 3.767007 4.904216 6.264192 20 C 2.525230 3.857441 5.043228 6.264192 7.565608 21 C 3.061735 4.537883 5.432899 6.751816 7.904365 22 C 4.448830 5.922762 6.815228 8.140227 9.272008 23 C 5.237321 6.645685 7.723493 9.001844 10.233024 24 C 4.950642 6.211505 7.465152 8.653985 9.985598 25 C 3.748076 4.903835 6.224809 7.359459 8.727321 26 H 4.000360 4.891783 6.318781 7.322127 8.746997 27 H 5.882187 7.054901 8.373556 9.511595 10.879994 28 H 6.308559 7.727445 8.780550 10.069958 11.281557 29 H 5.121756 6.601380 7.323889 8.669931 9.693854 30 H 2.793862 4.237304 4.866801 6.211921 7.239172 31 H 2.085702 2.593889 4.061688 4.985327 6.423178 32 H 1.096130 2.219292 2.675731 4.028241 5.093866 6 7 8 9 10 6 C 0.000000 7 C 1.394279 0.000000 8 C 2.416397 1.396147 0.000000 9 C 2.784876 2.416833 1.399966 0.000000 10 C 2.418273 2.795833 2.423902 1.392519 0.000000 11 H 3.411572 3.884954 3.405488 2.147593 1.089313 12 H 3.872800 3.403427 2.159733 1.087949 2.149149 13 H 3.403272 2.158702 1.087500 2.161640 3.408329 14 H 2.153917 1.088296 2.158739 3.405735 3.884120 15 H 1.088844 2.154986 3.402836 3.873718 3.404183 16 H 2.637741 4.029562 4.842539 4.613673 3.471376 17 H 4.210465 5.220638 5.216694 4.190634 2.841605 18 O 5.035711 6.417418 7.084000 6.573325 5.237921 19 C 7.359459 8.653985 9.001844 8.140227 6.751816 20 C 8.727321 9.985598 10.233024 9.272008 7.904365 21 C 9.179191 10.340305 10.400243 9.303488 7.996272 22 C 10.560262 11.704377 11.718597 10.581904 9.303488 23 C 11.457574 12.668646 12.792180 11.718597 10.400243 24 C 11.111970 12.393928 12.668646 11.704377 10.340305 25 C 9.805758 11.111970 11.457574 10.560262 9.179191 26 H 9.711716 11.061528 11.535822 10.747517 9.355983 27 H 11.953967 13.264038 13.602415 12.680710 11.306246 28 H 12.521354 13.718136 13.806055 12.703062 11.402815 29 H 11.031249 12.100965 11.993648 10.785093 9.571882 30 H 8.570697 9.655433 9.604299 8.445307 7.183117 31 H 7.365063 8.718075 9.227033 8.503839 7.114142 32 H 6.396990 7.521323 7.580970 6.526154 5.195019 11 12 13 14 15 11 H 0.000000 12 H 2.463451 0.000000 13 H 4.299874 2.489651 0.000000 14 H 4.973233 4.306126 2.490111 0.000000 15 H 4.312043 4.961636 4.302550 2.479185 0.000000 16 H 3.841311 5.575116 5.908718 4.696775 2.358353 17 H 2.215918 4.657705 6.232660 6.239371 4.689688 18 O 5.145610 7.373611 8.169844 7.121116 4.751289 19 C 6.211921 8.669931 10.069958 9.511595 7.322127 20 C 7.239172 9.693854 11.281557 10.879994 8.746997 21 C 7.183117 9.571882 11.402815 11.306246 9.355983 22 C 8.445307 10.785093 12.703062 12.680710 10.747517 23 C 9.604299 11.993648 13.806055 13.602415 11.535822 24 C 9.655433 12.100965 13.718136 13.264038 11.061528 25 C 8.570697 11.031249 12.521354 11.953967 9.711716 26 H 8.858300 11.311747 12.615541 11.834711 9.497670 27 H 10.659316 13.113039 14.662411 14.099672 11.834711 28 H 10.575506 12.934934 14.807836 14.662411 12.615541 29 H 8.640660 10.880330 12.934934 13.113039 11.311747 30 H 6.304258 8.640660 10.575506 10.659316 8.858300 31 H 6.719882 9.140587 10.311209 9.489615 7.166771 32 H 4.452156 6.886897 8.594817 8.501739 6.667677 16 17 18 19 20 16 H 0.000000 17 H 3.087249 0.000000 18 O 2.430480 3.337268 0.000000 19 C 4.985327 4.028241 2.818277 0.000000 20 C 6.423178 5.093866 4.276232 1.461754 0.000000 21 C 7.114142 5.195019 5.237921 2.524196 1.407951 22 C 8.503839 6.526154 6.573325 3.790429 2.431376 23 C 9.227033 7.580970 7.084000 4.277568 2.816765 24 C 8.718075 7.521323 6.417418 3.756188 2.438147 25 C 7.365063 6.396990 5.035711 2.464158 1.406986 26 H 7.166771 6.667677 4.751289 2.652343 2.157384 27 H 9.489615 8.501739 7.121116 4.617641 3.420771 28 H 10.311209 8.594817 8.169844 5.365001 3.904261 29 H 9.140587 6.886897 7.373611 4.669927 3.413867 30 H 6.719882 4.452156 5.145610 2.769571 2.170270 31 H 4.822318 4.575728 2.430480 1.097177 2.184821 32 H 4.575728 2.365290 3.337268 2.151007 2.837712 21 22 23 24 25 21 C 0.000000 22 C 1.392519 0.000000 23 C 2.423902 1.399966 0.000000 24 C 2.795833 2.416833 1.396147 0.000000 25 C 2.418273 2.784876 2.416397 1.394279 0.000000 26 H 3.404183 3.873718 3.402836 2.154986 1.088844 27 H 3.884120 3.405735 2.158739 1.088296 2.153917 28 H 3.408329 2.161640 1.087500 2.158702 3.403272 29 H 2.149149 1.087949 2.159733 3.403427 3.872800 30 H 1.089313 2.147593 3.405488 3.884954 3.411572 31 H 3.471376 4.613673 4.842539 4.029562 2.637741 32 H 2.841605 4.190634 5.216694 5.220638 4.210465 26 27 28 29 30 26 H 0.000000 27 H 2.479185 0.000000 28 H 4.302550 2.490111 0.000000 29 H 4.961636 4.306126 2.489651 0.000000 30 H 4.312043 4.973233 4.299874 2.463451 0.000000 31 H 2.358353 4.696775 5.908718 5.575116 3.841311 32 H 4.689688 6.239371 6.232660 4.657705 2.215918 31 32 31 H 0.000000 32 H 3.087249 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.105556 0.072909 1.259473 2 6 0 -0.888292 0.013479 0.000000 3 6 0 -0.105556 0.072909 -1.259473 4 6 0 -0.738371 -0.045655 -2.452108 5 6 0 -0.133925 -0.020804 -3.782804 6 6 0 -0.984006 0.028244 -4.902879 7 6 0 -0.465861 0.058000 -6.196964 8 6 0 0.915800 0.033780 -6.396090 9 6 0 1.773182 -0.025130 -5.290952 10 6 0 1.256915 -0.059816 -3.998136 11 1 0 1.940136 -0.123713 -3.152129 12 1 0 2.850453 -0.054378 -5.440165 13 1 0 1.323898 0.053636 -7.403918 14 1 0 -1.140433 0.102171 -7.049836 15 1 0 -2.061724 0.047629 -4.748835 16 1 0 -1.828863 -0.159433 -2.411159 17 1 0 0.979697 0.206413 -1.182645 18 8 0 -2.126838 -0.090482 0.000000 19 6 0 -0.738371 -0.045655 2.452108 20 6 0 -0.133925 -0.020804 3.782804 21 6 0 1.256915 -0.059816 3.998136 22 6 0 1.773182 -0.025130 5.290952 23 6 0 0.915800 0.033780 6.396090 24 6 0 -0.465861 0.058000 6.196964 25 6 0 -0.984006 0.028244 4.902879 26 1 0 -2.061724 0.047629 4.748835 27 1 0 -1.140433 0.102171 7.049836 28 1 0 1.323898 0.053636 7.403918 29 1 0 2.850453 -0.054378 5.440165 30 1 0 1.940136 -0.123713 3.152129 31 1 0 -1.828863 -0.159433 2.411159 32 1 0 0.979697 0.206413 1.182645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6537170 0.1145250 0.1071418 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1046.7873999101 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.22D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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(RHF) = -726.753394681 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 713356150 words. Actual scratch disk usage= 694448502 words. GetIJB would need an additional 58453527 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174741423D+00 E2= -0.3118623887D+00 alpha-beta T2 = 0.6126018636D+00 E2= -0.1695962053D+01 beta-beta T2 = 0.1174741423D+00 E2= -0.3118623887D+00 ANorm= 0.1359246169D+01 E2 = -0.2319686830D+01 EUMP2 = -0.72907308151192D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.50D-03 Max=1.03D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.51D-04 Max=1.70D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-04 Max=9.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.08D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.44D-05 Max=2.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.81D-06 Max=2.42D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.92D-06 Max=7.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.52D-07 Max=2.82D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.48D-07 Max=7.58D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.45D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-08 Max=5.77D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.67D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.87D-09 Max=3.14D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.15D-10 Max=1.30D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-10 Max=5.03D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.87D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.71D-11 Max=4.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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 -- -20.52665 -11.32522 -11.26082 -11.26082 -11.25294 Alpha occ. eigenvalues -- -11.25294 -11.24801 -11.24801 -11.24743 -11.24743 Alpha occ. eigenvalues -- -11.24698 -11.24698 -11.24441 -11.24441 -11.24344 Alpha occ. eigenvalues -- -11.24344 -11.23428 -11.23426 -1.34751 -1.16192 Alpha occ. eigenvalues -- -1.16183 -1.08497 -1.07639 -1.02152 -1.02050 Alpha occ. eigenvalues -- -1.01645 -0.99431 -0.90325 -0.85461 -0.83404 Alpha occ. eigenvalues -- -0.83075 -0.80446 -0.75937 -0.71468 -0.70593 Alpha occ. eigenvalues -- -0.70406 -0.67221 -0.65056 -0.64193 -0.62974 Alpha occ. eigenvalues -- -0.62453 -0.59917 -0.59728 -0.59113 -0.58827 Alpha occ. eigenvalues -- -0.57245 -0.53741 -0.53318 -0.53077 -0.51485 Alpha occ. eigenvalues -- -0.50786 -0.50677 -0.50067 -0.49272 -0.49246 Alpha occ. eigenvalues -- -0.40875 -0.40379 -0.40005 -0.34137 -0.34137 Alpha occ. eigenvalues -- -0.31178 -0.30218 Alpha virt. eigenvalues -- 0.04578 0.09953 0.13639 0.13692 0.17431 Alpha virt. eigenvalues -- 0.22862 0.22973 0.23260 0.23737 0.26076 Alpha virt. eigenvalues -- 0.27877 0.28716 0.29653 0.30773 0.30880 Alpha virt. eigenvalues -- 0.31414 0.31740 0.33873 0.34961 0.35419 Alpha virt. eigenvalues -- 0.37128 0.37220 0.41020 0.41266 0.43407 Alpha virt. eigenvalues -- 0.43474 0.46047 0.46357 0.48075 0.48313 Alpha virt. eigenvalues -- 0.50107 0.50688 0.52151 0.56688 0.58479 Alpha virt. eigenvalues -- 0.59004 0.59412 0.62941 0.68291 0.71810 Alpha virt. eigenvalues -- 0.72971 0.73533 0.73767 0.74294 0.75741 Alpha virt. eigenvalues -- 0.75880 0.76103 0.76825 0.77133 0.77779 Alpha virt. eigenvalues -- 0.78497 0.79977 0.81077 0.81373 0.81546 Alpha virt. eigenvalues -- 0.81903 0.82400 0.82999 0.83178 0.83186 Alpha virt. eigenvalues -- 0.83446 0.83604 0.85364 0.85425 0.86674 Alpha virt. eigenvalues -- 0.87670 0.87959 0.89552 0.90036 0.92611 Alpha virt. eigenvalues -- 0.93927 0.95368 0.97598 0.99406 1.01197 Alpha virt. eigenvalues -- 1.01689 1.02616 1.05322 1.07072 1.08933 Alpha virt. eigenvalues -- 1.09121 1.10086 1.10111 1.10567 1.10642 Alpha virt. eigenvalues -- 1.13147 1.13315 1.15322 1.15391 1.16326 Alpha virt. eigenvalues -- 1.16375 1.16946 1.17894 1.18988 1.19590 Alpha virt. eigenvalues -- 1.21236 1.22193 1.22953 1.24360 1.24494 Alpha virt. eigenvalues -- 1.25919 1.26456 1.29298 1.31595 1.32023 Alpha virt. eigenvalues -- 1.34371 1.36618 1.38659 1.39098 1.40109 Alpha virt. eigenvalues -- 1.42245 1.42741 1.46375 1.48818 1.49065 Alpha virt. eigenvalues -- 1.49740 1.50275 1.50891 1.52636 1.56457 Alpha virt. eigenvalues -- 1.56992 1.61459 1.65755 1.66901 1.67617 Alpha virt. eigenvalues -- 1.69649 1.69697 1.70016 1.71017 1.71530 Alpha virt. eigenvalues -- 1.71655 1.74740 1.75220 1.76309 1.76334 Alpha virt. eigenvalues -- 1.77923 1.78378 1.78457 1.83189 1.87934 Alpha virt. eigenvalues -- 1.88722 1.99195 2.04873 2.06911 2.08908 Alpha virt. eigenvalues -- 2.08960 2.09848 2.10112 2.11172 2.11572 Alpha virt. eigenvalues -- 2.12390 2.14425 2.15532 2.15835 2.21616 Alpha virt. eigenvalues -- 2.21991 2.23044 2.26602 2.29258 2.29420 Alpha virt. eigenvalues -- 2.29783 2.30424 2.33159 2.35174 2.36721 Alpha virt. eigenvalues -- 2.37276 2.40005 2.43960 2.44551 2.44774 Alpha virt. eigenvalues -- 2.45876 2.46909 2.47225 2.48960 2.50657 Alpha virt. eigenvalues -- 2.51857 2.53286 2.57316 2.57474 2.60137 Alpha virt. eigenvalues -- 2.61239 2.62601 2.62859 2.62908 2.64075 Alpha virt. eigenvalues -- 2.72264 2.72830 2.79430 2.80872 2.81570 Alpha virt. eigenvalues -- 2.86032 2.87643 2.90891 2.91664 2.91807 Alpha virt. eigenvalues -- 2.97171 2.97736 2.98988 3.01883 3.02791 Alpha virt. eigenvalues -- 3.05786 3.07393 3.09751 3.10071 3.10197 Alpha virt. eigenvalues -- 3.11147 3.13697 3.19021 3.23361 3.29433 Alpha virt. eigenvalues -- 3.30605 3.31322 3.44759 3.45651 3.54496 Alpha virt. eigenvalues -- 3.61392 3.78898 3.79160 4.37485 4.49801 Alpha virt. eigenvalues -- 4.49853 4.51547 4.51730 4.53306 4.53320 Alpha virt. eigenvalues -- 4.58748 4.60937 4.68534 4.74248 4.74390 Alpha virt. eigenvalues -- 4.74459 4.83735 4.85239 4.99755 5.13434 Alpha virt. eigenvalues -- 5.14558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262402 0.379229 -0.109107 0.007749 0.000001 0.000000 2 C 0.379229 4.245609 0.379229 -0.035042 0.001727 -0.000108 3 C -0.109107 0.379229 5.262402 0.598783 -0.051505 0.002620 4 C 0.007749 -0.035042 0.598783 4.923080 0.360834 -0.037792 5 C 0.000001 0.001727 -0.051505 0.360834 4.774690 0.548834 6 C 0.000000 -0.000108 0.002620 -0.037792 0.548834 4.928618 7 C 0.000000 0.000001 -0.000125 0.003761 -0.040869 0.538439 8 C 0.000000 0.000000 0.000019 0.000061 -0.026800 -0.046111 9 C 0.000000 0.000000 0.000034 0.003287 -0.037622 -0.035168 10 C -0.000001 0.000158 -0.008887 -0.041561 0.553595 -0.042407 11 H 0.000006 0.000035 0.001654 -0.002439 -0.030122 0.002635 12 H 0.000000 0.000000 0.000001 -0.000098 0.001704 0.000275 13 H 0.000000 0.000000 0.000000 0.000003 0.000248 0.002338 14 H 0.000000 0.000000 0.000001 -0.000110 0.001678 -0.027696 15 H 0.000000 -0.000003 0.000097 -0.000658 -0.034374 0.379100 16 H 0.000776 -0.004497 -0.035067 0.382010 -0.040166 -0.000217 17 H 0.000575 -0.027375 0.375740 -0.032918 -0.002287 0.000061 18 O -0.094819 0.570020 -0.094819 0.005088 0.000919 -0.000023 19 C 0.598783 -0.035042 0.007749 -0.000331 -0.000001 0.000000 20 C -0.051505 0.001727 0.000001 -0.000001 0.000000 0.000000 21 C -0.008887 0.000158 -0.000001 0.000000 0.000000 0.000000 22 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.000125 0.000001 0.000000 0.000000 0.000000 0.000000 25 C 0.002620 -0.000108 0.000000 0.000000 0.000000 0.000000 26 H 0.000097 -0.000003 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.001654 0.000035 0.000006 0.000000 0.000000 0.000000 31 H -0.035067 -0.004497 0.000776 -0.000019 0.000000 0.000000 32 H 0.375740 -0.027375 0.000575 -0.000195 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000001 0.000006 0.000000 2 C 0.000001 0.000000 0.000000 0.000158 0.000035 0.000000 3 C -0.000125 0.000019 0.000034 -0.008887 0.001654 0.000001 4 C 0.003761 0.000061 0.003287 -0.041561 -0.002439 -0.000098 5 C -0.040869 -0.026800 -0.037622 0.553595 -0.030122 0.001704 6 C 0.538439 -0.046111 -0.035168 -0.042407 0.002635 0.000275 7 C 4.900990 0.550999 -0.042446 -0.033749 0.000086 0.002334 8 C 0.550999 4.891214 0.542706 -0.045693 0.002336 -0.029120 9 C -0.042446 0.542706 4.901124 0.547340 -0.029534 0.382069 10 C -0.033749 -0.045693 0.547340 4.916261 0.377559 -0.029149 11 H 0.000086 0.002336 -0.029534 0.377559 0.467627 -0.001306 12 H 0.002334 -0.029120 0.382069 -0.029149 -0.001306 0.468063 13 H -0.029193 0.381348 -0.029519 0.002342 -0.000100 -0.001319 14 H 0.380875 -0.029060 0.002342 0.000253 0.000010 -0.000103 15 H -0.027506 0.002303 0.000122 0.002525 -0.000105 0.000010 16 H 0.000175 -0.000004 -0.000065 0.002101 -0.000015 0.000001 17 H 0.000002 -0.000002 0.000026 0.001030 0.001602 0.000001 18 O 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000001 -0.000007 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000776 0.000575 -0.094819 2 C 0.000000 0.000000 -0.000003 -0.004497 -0.027375 0.570020 3 C 0.000000 0.000001 0.000097 -0.035067 0.375740 -0.094819 4 C 0.000003 -0.000110 -0.000658 0.382010 -0.032918 0.005088 5 C 0.000248 0.001678 -0.034374 -0.040166 -0.002287 0.000919 6 C 0.002338 -0.027696 0.379100 -0.000217 0.000061 -0.000023 7 C -0.029193 0.380875 -0.027506 0.000175 0.000002 0.000000 8 C 0.381348 -0.029060 0.002303 -0.000004 -0.000002 0.000000 9 C -0.029519 0.002342 0.000122 -0.000065 0.000026 0.000000 10 C 0.002342 0.000253 0.002525 0.002101 0.001030 0.000002 11 H -0.000100 0.000010 -0.000105 -0.000015 0.001602 0.000001 12 H -0.001319 -0.000103 0.000010 0.000001 0.000001 0.000000 13 H 0.466262 -0.001311 -0.000100 0.000000 0.000000 0.000000 14 H -0.001311 0.465478 -0.001314 -0.000005 0.000000 0.000000 15 H -0.000100 -0.001314 0.459851 0.003050 0.000006 -0.000003 16 H 0.000000 -0.000005 0.003050 0.424417 0.002680 0.013146 17 H 0.000000 0.000000 0.000006 0.002680 0.481731 0.001887 18 O 0.000000 0.000000 -0.000003 0.013146 0.001887 8.206573 19 C 0.000000 0.000000 0.000000 -0.000019 -0.000195 0.005088 20 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000919 21 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000002 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000023 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000001 31 H 0.000000 0.000000 0.000000 -0.000005 -0.000014 0.013146 32 H 0.000000 0.000000 0.000000 -0.000014 0.002482 0.001887 19 20 21 22 23 24 1 C 0.598783 -0.051505 -0.008887 0.000034 0.000019 -0.000125 2 C -0.035042 0.001727 0.000158 0.000000 0.000000 0.000001 3 C 0.007749 0.000001 -0.000001 0.000000 0.000000 0.000000 4 C -0.000331 -0.000001 0.000000 0.000000 0.000000 0.000000 5 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000195 -0.000003 -0.000001 0.000000 0.000000 0.000000 18 O 0.005088 0.000919 0.000002 0.000000 0.000000 0.000000 19 C 4.923080 0.360834 -0.041561 0.003287 0.000061 0.003761 20 C 0.360834 4.774690 0.553595 -0.037622 -0.026800 -0.040869 21 C -0.041561 0.553595 4.916261 0.547340 -0.045693 -0.033749 22 C 0.003287 -0.037622 0.547340 4.901124 0.542706 -0.042446 23 C 0.000061 -0.026800 -0.045693 0.542706 4.891214 0.550999 24 C 0.003761 -0.040869 -0.033749 -0.042446 0.550999 4.900990 25 C -0.037792 0.548834 -0.042407 -0.035168 -0.046111 0.538439 26 H -0.000658 -0.034374 0.002525 0.000122 0.002303 -0.027506 27 H -0.000110 0.001678 0.000253 0.002342 -0.029060 0.380875 28 H 0.000003 0.000248 0.002342 -0.029519 0.381348 -0.029193 29 H -0.000098 0.001704 -0.029149 0.382069 -0.029120 0.002334 30 H -0.002439 -0.030122 0.377559 -0.029534 0.002336 0.000086 31 H 0.382010 -0.040166 0.002101 -0.000065 -0.000004 0.000175 32 H -0.032918 -0.002287 0.001030 0.000026 -0.000002 0.000002 25 26 27 28 29 30 1 C 0.002620 0.000097 0.000001 0.000000 0.000001 0.001654 2 C -0.000108 -0.000003 0.000000 0.000000 0.000000 0.000035 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 18 O -0.000023 -0.000003 0.000000 0.000000 0.000000 0.000001 19 C -0.037792 -0.000658 -0.000110 0.000003 -0.000098 -0.002439 20 C 0.548834 -0.034374 0.001678 0.000248 0.001704 -0.030122 21 C -0.042407 0.002525 0.000253 0.002342 -0.029149 0.377559 22 C -0.035168 0.000122 0.002342 -0.029519 0.382069 -0.029534 23 C -0.046111 0.002303 -0.029060 0.381348 -0.029120 0.002336 24 C 0.538439 -0.027506 0.380875 -0.029193 0.002334 0.000086 25 C 4.928618 0.379100 -0.027696 0.002338 0.000275 0.002635 26 H 0.379100 0.459851 -0.001314 -0.000100 0.000010 -0.000105 27 H -0.027696 -0.001314 0.465478 -0.001311 -0.000103 0.000010 28 H 0.002338 -0.000100 -0.001311 0.466262 -0.001319 -0.000100 29 H 0.000275 0.000010 -0.000103 -0.001319 0.468063 -0.001306 30 H 0.002635 -0.000105 0.000010 -0.000100 -0.001306 0.467627 31 H -0.000217 0.003050 -0.000005 0.000000 0.000001 -0.000015 32 H 0.000061 0.000006 0.000000 0.000000 0.000001 0.001602 31 32 1 C -0.035067 0.375740 2 C -0.004497 -0.027375 3 C 0.000776 0.000575 4 C -0.000019 -0.000195 5 C 0.000000 -0.000003 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 -0.000001 11 H 0.000000 -0.000007 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000005 -0.000014 17 H -0.000014 0.002482 18 O 0.013146 0.001887 19 C 0.382010 -0.032918 20 C -0.040166 -0.002287 21 C 0.002101 0.001030 22 C -0.000065 0.000026 23 C -0.000004 -0.000002 24 C 0.000175 0.000002 25 C -0.000217 0.000061 26 H 0.003050 0.000006 27 H -0.000005 0.000000 28 H 0.000000 0.000000 29 H 0.000001 0.000001 30 H -0.000015 0.001602 31 H 0.424417 0.002680 32 H 0.002680 0.481731 Mulliken charges: 1 1 C -0.330176 2 C 0.556124 3 C -0.330176 4 C -0.133493 5 C 0.019519 6 C -0.213401 7 C -0.203774 8 C -0.194198 9 C -0.204696 10 C -0.201718 11 H 0.210078 12 H 0.206635 13 H 0.209000 14 H 0.208962 15 H 0.216996 16 H 0.251718 17 H 0.194980 18 O -0.628988 19 C -0.133493 20 C 0.019519 21 C -0.201718 22 C -0.204696 23 C -0.194198 24 C -0.203774 25 C -0.213401 26 H 0.216996 27 H 0.208962 28 H 0.209000 29 H 0.206635 30 H 0.210078 31 H 0.251718 32 H 0.194980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135196 2 C 0.556124 3 C -0.135196 4 C 0.118225 5 C 0.019519 6 C 0.003595 7 C 0.005188 8 C 0.014801 9 C 0.001939 10 C 0.008360 18 O -0.628988 19 C 0.118225 20 C 0.019519 21 C 0.008360 22 C 0.001939 23 C 0.014801 24 C 0.005188 25 C 0.003595 Electronic spatial extent (au): = 9336.1440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1554 Y= 0.1237 Z= 0.0000 Tot= 3.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.1408 YY= -113.8095 ZZ= -72.4868 XY= -0.3324 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6617 YY= -18.3305 ZZ= 22.9922 XY= -0.3324 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0839 YYY= -0.8307 ZZZ= 0.0000 XYY= -5.8759 XXY= -0.0861 XXZ= 0.0000 XZZ= -3.1318 YZZ= 4.2094 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.6254 YYYY= -122.7431 ZZZZ= -10074.2176 XXXY= -2.9890 XXXZ= 0.0000 YYYX= 1.3950 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.0595 XXZZ= -1880.7574 YYZZ= -2275.9500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2433 N-N= 1.046787399910D+03 E-N=-3.787898996628D+03 KE= 7.250138823774D+02 Symmetry A' KE= 4.121532030357D+02 Symmetry A" KE= 3.128606793417D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.001682484 0.000226422 -0.002781323 2 6 -0.003491158 0.000068465 0.002175927 3 6 0.001755983 0.000226422 0.002735514 4 6 -0.001591673 -0.000469980 -0.003047351 5 6 -0.000058056 0.000741507 0.000393114 6 6 0.000115056 -0.000039533 -0.000343563 7 6 -0.000043578 -0.000436230 0.000040917 8 6 0.000109552 0.000217927 -0.000846675 9 6 0.000024212 0.000155915 0.000648550 10 6 -0.000064128 -0.000440623 -0.000574660 11 1 -0.000358051 -0.000121200 0.001225137 12 1 -0.000218168 0.000019338 0.000255576 13 1 -0.000046702 -0.000113619 -0.000174956 14 1 0.000036071 0.000234990 -0.000641650 15 1 0.000084763 -0.000059859 -0.000137119 16 1 0.003220270 -0.000155819 -0.002742582 17 1 -0.004196669 0.000174427 0.003814131 18 8 0.005807115 0.000064209 -0.003619389 19 6 0.002034815 -0.000469980 0.002771155 20 6 -0.000378500 0.000741507 -0.000121023 21 6 0.000487674 -0.000440623 0.000310677 22 6 -0.000571592 0.000155915 -0.000307386 23 6 0.000808380 0.000217927 0.000274557 24 6 -0.000055928 -0.000436230 0.000021102 25 6 0.000359120 -0.000039533 0.000048024 26 1 0.000160435 -0.000059859 -0.000015706 27 1 0.000591949 0.000234990 0.000250226 28 1 0.000136503 -0.000113619 0.000118986 29 1 -0.000325542 0.000019338 0.000083301 30 1 -0.001257605 -0.000121200 -0.000218150 31 1 0.003880580 -0.000155819 -0.001683150 32 1 -0.005272643 0.000174427 0.002087787 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807115 RMS 0.001511947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006841973 RMS 0.001243677 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00977 0.00977 0.00977 0.01272 0.01272 Eigenvalues --- 0.01772 0.01772 0.01867 0.01867 0.01974 Eigenvalues --- 0.01974 0.02010 0.02010 0.02071 0.02071 Eigenvalues --- 0.02087 0.02087 0.02112 0.02112 0.02122 Eigenvalues --- 0.02122 0.02133 0.02133 0.02150 0.02150 Eigenvalues --- 0.02153 0.02153 0.02680 0.02680 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21999 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23468 0.23468 0.24998 0.24998 Eigenvalues --- 0.24999 0.25000 0.33996 0.33996 0.34107 Eigenvalues --- 0.34107 0.34114 0.34114 0.34892 0.34892 Eigenvalues --- 0.34947 0.34947 0.35010 0.35010 0.35051 Eigenvalues --- 0.35051 0.35103 0.35103 0.36746 0.36746 Eigenvalues --- 0.41196 0.41196 0.41680 0.41680 0.44916 Eigenvalues --- 0.44916 0.45260 0.45260 0.46188 0.46188 Eigenvalues --- 0.46749 0.46749 0.53905 0.53905 0.85916 RFO step: Lambda=-6.25316240D-04 EMin= 9.76598006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03864332 RMS(Int)= 0.00022067 Iteration 2 RMS(Cart)= 0.00067484 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000736 ClnCor: largest displacement from symmetrization is 2.16D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80450 -0.00084 0.00000 -0.00246 -0.00246 2.80204 R2 2.56118 -0.00587 0.00000 -0.01088 -0.01088 2.55030 R3 2.07139 -0.00564 0.00000 -0.01650 -0.01650 2.05489 R4 2.80450 -0.00084 0.00000 -0.00246 -0.00246 2.80204 R5 2.34874 -0.00684 0.00000 -0.00796 -0.00796 2.34079 R6 2.56118 -0.00587 0.00000 -0.01088 -0.01088 2.55030 R7 2.07139 -0.00564 0.00000 -0.01650 -0.01650 2.05489 R8 2.76231 -0.00043 0.00000 -0.00118 -0.00118 2.76114 R9 2.07336 -0.00416 0.00000 -0.01221 -0.01221 2.06115 R10 2.65882 -0.00087 0.00000 -0.00193 -0.00193 2.65689 R11 2.66064 -0.00064 0.00000 -0.00147 -0.00147 2.65918 R12 2.63481 -0.00027 0.00000 -0.00054 -0.00054 2.63427 R13 2.05762 -0.00013 0.00000 -0.00036 -0.00036 2.05726 R14 2.63834 -0.00010 0.00000 -0.00020 -0.00020 2.63813 R15 2.05658 -0.00066 0.00000 -0.00188 -0.00188 2.05470 R16 2.64555 -0.00123 0.00000 -0.00270 -0.00270 2.64285 R17 2.05508 -0.00014 0.00000 -0.00040 -0.00040 2.05467 R18 2.63148 -0.00027 0.00000 -0.00061 -0.00061 2.63087 R19 2.05593 -0.00030 0.00000 -0.00085 -0.00085 2.05507 R20 2.05850 -0.00126 0.00000 -0.00362 -0.00362 2.05489 R21 2.76231 -0.00043 0.00000 -0.00118 -0.00118 2.76114 R22 2.07336 -0.00416 0.00000 -0.01221 -0.01221 2.06115 R23 2.66064 -0.00064 0.00000 -0.00147 -0.00147 2.65918 R24 2.65882 -0.00087 0.00000 -0.00193 -0.00193 2.65689 R25 2.63148 -0.00027 0.00000 -0.00061 -0.00061 2.63087 R26 2.05850 -0.00126 0.00000 -0.00362 -0.00362 2.05489 R27 2.64555 -0.00123 0.00000 -0.00270 -0.00270 2.64285 R28 2.05593 -0.00030 0.00000 -0.00085 -0.00085 2.05507 R29 2.63834 -0.00010 0.00000 -0.00020 -0.00020 2.63813 R30 2.05508 -0.00014 0.00000 -0.00040 -0.00040 2.05467 R31 2.63481 -0.00027 0.00000 -0.00054 -0.00054 2.63427 R32 2.05658 -0.00066 0.00000 -0.00188 -0.00188 2.05470 R33 2.05762 -0.00013 0.00000 -0.00036 -0.00036 2.05726 A1 2.09097 0.00160 0.00000 0.00728 0.00727 2.09824 A2 2.05735 -0.00016 0.00000 0.00038 0.00037 2.05772 A3 2.13484 -0.00144 0.00000 -0.00761 -0.00762 2.12723 A4 2.02689 0.00087 0.00000 0.00350 0.00347 2.03036 A5 2.12813 -0.00043 0.00000 -0.00169 -0.00172 2.12641 A6 2.12813 -0.00043 0.00000 -0.00169 -0.00172 2.12641 A7 2.09097 0.00160 0.00000 0.00728 0.00727 2.09824 A8 2.05735 -0.00016 0.00000 0.00038 0.00037 2.05772 A9 2.13484 -0.00144 0.00000 -0.00761 -0.00762 2.12723 A10 2.22246 0.00016 0.00000 0.00070 0.00070 2.22316 A11 2.02673 -0.00089 0.00000 -0.00542 -0.00542 2.02131 A12 2.03390 0.00073 0.00000 0.00468 0.00468 2.03858 A13 2.06629 0.00041 0.00000 0.00167 0.00166 2.06795 A14 2.14986 -0.00038 0.00000 -0.00148 -0.00150 2.14836 A15 2.06696 -0.00002 0.00000 -0.00007 -0.00008 2.06688 A16 2.11191 -0.00024 0.00000 -0.00098 -0.00098 2.11093 A17 2.07831 0.00003 0.00000 -0.00008 -0.00008 2.07823 A18 2.09296 0.00021 0.00000 0.00105 0.00105 2.09400 A19 2.09413 0.00018 0.00000 0.00095 0.00094 2.09507 A20 2.09195 -0.00011 0.00000 -0.00062 -0.00062 2.09133 A21 2.09710 -0.00007 0.00000 -0.00032 -0.00032 2.09678 A22 2.08773 -0.00007 0.00000 -0.00026 -0.00026 2.08747 A23 2.09813 0.00014 0.00000 0.00079 0.00079 2.09892 A24 2.09730 -0.00007 0.00000 -0.00051 -0.00051 2.09679 A25 2.10235 -0.00015 0.00000 -0.00074 -0.00074 2.10161 A26 2.09357 -0.00007 0.00000 -0.00053 -0.00053 2.09304 A27 2.08721 0.00022 0.00000 0.00129 0.00129 2.08850 A28 2.10312 0.00029 0.00000 0.00121 0.00121 2.10433 A29 2.09720 -0.00036 0.00000 -0.00198 -0.00198 2.09522 A30 2.08285 0.00007 0.00000 0.00073 0.00073 2.08358 A31 2.22246 0.00016 0.00000 0.00070 0.00070 2.22316 A32 2.02673 -0.00089 0.00000 -0.00542 -0.00542 2.02131 A33 2.03390 0.00073 0.00000 0.00468 0.00468 2.03858 A34 2.14986 -0.00038 0.00000 -0.00148 -0.00150 2.14836 A35 2.06629 0.00041 0.00000 0.00167 0.00166 2.06795 A36 2.06696 -0.00002 0.00000 -0.00007 -0.00008 2.06688 A37 2.10312 0.00029 0.00000 0.00121 0.00121 2.10433 A38 2.09720 -0.00036 0.00000 -0.00198 -0.00198 2.09522 A39 2.08285 0.00007 0.00000 0.00073 0.00073 2.08358 A40 2.10235 -0.00015 0.00000 -0.00074 -0.00074 2.10161 A41 2.08721 0.00022 0.00000 0.00129 0.00129 2.08850 A42 2.09357 -0.00007 0.00000 -0.00053 -0.00053 2.09304 A43 2.08773 -0.00007 0.00000 -0.00026 -0.00026 2.08747 A44 2.09730 -0.00007 0.00000 -0.00051 -0.00051 2.09679 A45 2.09813 0.00014 0.00000 0.00079 0.00079 2.09892 A46 2.09413 0.00018 0.00000 0.00095 0.00094 2.09507 A47 2.09710 -0.00007 0.00000 -0.00032 -0.00032 2.09678 A48 2.09195 -0.00011 0.00000 -0.00062 -0.00062 2.09133 A49 2.11191 -0.00024 0.00000 -0.00098 -0.00098 2.11093 A50 2.07831 0.00003 0.00000 -0.00008 -0.00008 2.07823 A51 2.09296 0.00021 0.00000 0.00105 0.00105 2.09400 D1 -3.08177 -0.00029 0.00000 -0.02402 -0.02403 -3.10580 D2 0.05044 -0.00014 0.00000 -0.00998 -0.00999 0.04045 D3 0.05262 -0.00012 0.00000 -0.01527 -0.01525 0.03736 D4 -3.09836 0.00003 0.00000 -0.00123 -0.00122 -3.09958 D5 3.13339 0.00007 0.00000 0.00429 0.00428 3.13766 D6 -0.02384 0.00001 0.00000 0.00125 0.00125 -0.02259 D7 -0.00067 -0.00011 0.00000 -0.00490 -0.00489 -0.00556 D8 3.12530 -0.00017 0.00000 -0.00794 -0.00792 3.11737 D9 3.08177 0.00029 0.00000 0.02402 0.02403 3.10580 D10 -0.05262 0.00012 0.00000 0.01527 0.01525 -0.03736 D11 -0.05044 0.00014 0.00000 0.00998 0.00999 -0.04045 D12 3.09836 -0.00003 0.00000 0.00123 0.00122 3.09958 D13 -3.13339 -0.00007 0.00000 -0.00429 -0.00428 -3.13766 D14 0.02384 -0.00001 0.00000 -0.00125 -0.00125 0.02259 D15 0.00067 0.00011 0.00000 0.00490 0.00489 0.00556 D16 -3.12530 0.00017 0.00000 0.00794 0.00792 -3.11737 D17 -2.98782 0.00023 0.00000 0.01444 0.01444 -2.97338 D18 0.16757 0.00004 0.00000 0.00421 0.00421 0.17178 D19 0.13809 0.00016 0.00000 0.01131 0.01131 0.14940 D20 -2.98971 -0.00002 0.00000 0.00108 0.00107 -2.98863 D21 3.13813 -0.00013 0.00000 -0.00692 -0.00693 3.13119 D22 0.00147 -0.00007 0.00000 -0.00436 -0.00437 -0.00290 D23 -0.01660 0.00005 0.00000 0.00280 0.00280 -0.01379 D24 3.12993 0.00010 0.00000 0.00536 0.00536 3.13530 D25 -3.13478 0.00004 0.00000 0.00263 0.00262 -3.13216 D26 0.01333 0.00014 0.00000 0.00737 0.00736 0.02069 D27 0.02061 -0.00015 0.00000 -0.00762 -0.00762 0.01299 D28 -3.11446 -0.00005 0.00000 -0.00288 -0.00288 -3.11734 D29 0.00450 0.00006 0.00000 0.00260 0.00260 0.00710 D30 -3.13488 -0.00005 0.00000 -0.00259 -0.00259 -3.13748 D31 3.14111 0.00001 0.00000 0.00001 0.00001 3.14112 D32 0.00173 -0.00011 0.00000 -0.00518 -0.00518 -0.00345 D33 0.00390 -0.00007 0.00000 -0.00322 -0.00322 0.00067 D34 3.13817 -0.00001 0.00000 -0.00052 -0.00052 3.13766 D35 -3.13991 0.00005 0.00000 0.00198 0.00198 -3.13793 D36 -0.00563 0.00010 0.00000 0.00469 0.00469 -0.00094 D37 0.00019 -0.00004 0.00000 -0.00161 -0.00161 -0.00142 D38 3.13084 0.00002 0.00000 0.00112 0.00111 3.13195 D39 -3.13409 -0.00009 0.00000 -0.00432 -0.00432 -3.13841 D40 -0.00345 -0.00004 0.00000 -0.00159 -0.00160 -0.00504 D41 -0.01268 0.00015 0.00000 0.00712 0.00712 -0.00556 D42 3.12245 0.00005 0.00000 0.00240 0.00240 3.12485 D43 3.13982 0.00009 0.00000 0.00441 0.00441 -3.13896 D44 -0.00824 -0.00001 0.00000 -0.00030 -0.00031 -0.00855 D45 -0.16757 -0.00004 0.00000 -0.00421 -0.00421 -0.17178 D46 2.98782 -0.00023 0.00000 -0.01444 -0.01444 2.97338 D47 2.98971 0.00002 0.00000 -0.00108 -0.00107 2.98863 D48 -0.13809 -0.00016 0.00000 -0.01131 -0.01131 -0.14940 D49 3.13478 -0.00004 0.00000 -0.00263 -0.00262 3.13216 D50 -0.01333 -0.00014 0.00000 -0.00737 -0.00736 -0.02069 D51 -0.02061 0.00015 0.00000 0.00762 0.00762 -0.01299 D52 3.11446 0.00005 0.00000 0.00288 0.00288 3.11734 D53 -3.13813 0.00013 0.00000 0.00692 0.00693 -3.13119 D54 -0.00147 0.00007 0.00000 0.00436 0.00437 0.00290 D55 0.01660 -0.00005 0.00000 -0.00280 -0.00280 0.01379 D56 -3.12993 -0.00010 0.00000 -0.00536 -0.00536 -3.13530 D57 0.01268 -0.00015 0.00000 -0.00712 -0.00712 0.00556 D58 -3.13982 -0.00009 0.00000 -0.00441 -0.00441 3.13896 D59 -3.12245 -0.00005 0.00000 -0.00240 -0.00240 -3.12485 D60 0.00824 0.00001 0.00000 0.00030 0.00031 0.00855 D61 -0.00019 0.00004 0.00000 0.00161 0.00161 0.00142 D62 3.13409 0.00009 0.00000 0.00432 0.00432 3.13841 D63 -3.13084 -0.00002 0.00000 -0.00112 -0.00111 -3.13195 D64 0.00345 0.00004 0.00000 0.00159 0.00160 0.00504 D65 -0.00390 0.00007 0.00000 0.00322 0.00322 -0.00067 D66 3.13991 -0.00005 0.00000 -0.00198 -0.00198 3.13793 D67 -3.13817 0.00001 0.00000 0.00052 0.00052 -3.13766 D68 0.00563 -0.00010 0.00000 -0.00469 -0.00469 0.00094 D69 -0.00450 -0.00006 0.00000 -0.00260 -0.00260 -0.00710 D70 -3.14111 -0.00001 0.00000 -0.00001 -0.00001 -3.14112 D71 3.13488 0.00005 0.00000 0.00259 0.00259 3.13748 D72 -0.00173 0.00011 0.00000 0.00518 0.00518 0.00345 Item Value Threshold Converged? Maximum Force 0.006842 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.140063 0.001800 NO RMS Displacement 0.038537 0.001200 NO Predicted change in Energy=-3.142972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016240 0.050437 0.009821 2 6 0 -0.013579 0.063261 1.492539 3 6 0 1.316406 0.050437 2.147979 4 6 0 1.411263 0.102524 3.493195 5 6 0 2.631440 0.103592 4.296982 6 6 0 2.516581 -0.044083 5.690444 7 6 0 3.647671 -0.062595 6.505007 8 6 0 4.917308 0.075023 5.941086 9 6 0 5.045319 0.231909 4.557285 10 6 0 3.916528 0.249671 3.742590 11 1 0 4.034480 0.388365 2.670542 12 1 0 6.031253 0.348570 4.113465 13 1 0 5.801731 0.064760 6.573449 14 1 0 3.537882 -0.181645 7.580179 15 1 0 1.527005 -0.151925 6.131210 16 1 0 0.465212 0.130598 4.035278 17 1 0 2.196661 -0.003233 1.511812 18 8 0 -1.064723 0.078672 2.147683 19 6 0 -1.182170 0.102524 -0.667831 20 6 0 -1.366379 0.103592 -2.117304 21 6 0 -0.302649 0.249671 -3.026853 22 6 0 -0.536900 0.231909 -4.399087 23 6 0 -1.835632 0.075023 -4.893645 24 6 0 -2.901110 -0.062595 -4.002163 25 6 0 -2.667991 -0.044083 -2.627924 26 1 0 -3.499553 -0.151925 -1.933633 27 1 0 -3.914736 -0.181645 -4.377147 28 1 0 -2.013818 0.064760 -5.966182 29 1 0 0.295800 0.348570 -5.088763 30 1 0 0.711767 0.388365 -2.660574 31 1 0 -2.085523 0.130598 -0.057240 32 1 0 0.942600 -0.003233 -0.500261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482776 0.000000 3 C 2.519457 1.482776 0.000000 4 C 3.764887 2.456490 1.349563 0.000000 5 C 5.039126 3.855211 2.519992 1.461132 0.000000 6 C 6.220417 4.902615 3.741446 2.463965 1.405964 7 C 7.458180 6.208496 4.942799 3.754969 2.436332 8 C 7.714947 6.641036 5.230179 4.276129 2.815864 9 C 6.806742 5.917226 4.443251 3.788850 2.431262 10 C 5.425856 4.532462 3.056651 2.521943 1.407175 11 H 4.858185 4.228494 2.788404 2.764006 2.166778 12 H 7.314434 6.594744 5.116816 4.667930 3.413564 13 H 8.770986 7.722272 6.301043 5.363357 3.903147 14 H 8.366359 7.052107 5.873467 4.615917 3.417949 15 H 6.316166 4.892542 3.993925 2.652784 2.156260 16 H 4.054939 2.588300 2.071921 1.090713 2.182146 17 H 2.675030 2.211324 1.087399 2.133990 2.820925 18 O 2.381296 1.238690 2.381296 2.818063 4.275714 19 C 1.349563 2.456490 3.764887 4.903064 6.260431 20 C 2.519992 3.855211 5.039126 6.260431 7.558149 21 C 3.056651 4.532462 5.425856 6.743158 7.891057 22 C 4.443251 5.917226 6.806742 8.130203 9.256158 23 C 5.230179 6.641036 7.714947 8.993452 10.218766 24 C 4.942799 6.208496 7.458180 8.648943 9.975597 25 C 3.741446 4.902615 6.220417 7.357303 8.721244 26 H 3.993925 4.892542 6.316166 7.323341 8.744994 27 H 5.873467 7.052107 8.366359 9.507329 10.870800 28 H 6.301043 7.722272 8.770986 10.060439 11.265544 29 H 5.116816 6.594744 7.314434 8.657644 9.675094 30 H 2.788404 4.228494 4.858185 6.199990 7.223145 31 H 2.071921 2.588300 4.054939 4.983361 6.419479 32 H 1.087399 2.211324 2.675030 4.022254 5.086958 6 7 8 9 10 6 C 0.000000 7 C 1.393994 0.000000 8 C 2.416713 1.396039 0.000000 9 C 2.784733 2.415321 1.398537 0.000000 10 C 2.416667 2.792981 2.421869 1.392197 0.000000 11 H 3.407468 3.880220 3.402063 2.146176 1.087399 12 H 3.872203 3.401469 2.157753 1.087498 2.149277 13 H 3.403492 2.158907 1.087286 2.159865 3.406163 14 H 2.152458 1.087300 2.157619 3.403129 3.880270 15 H 1.088653 2.155209 3.403206 3.873384 3.402441 16 H 2.641628 4.032980 4.843176 4.610871 3.465750 17 H 4.191060 5.200091 5.198703 4.176727 2.828122 18 O 5.039043 6.419726 7.083404 6.569800 5.233147 19 C 7.357303 8.648943 8.993452 8.130203 6.743158 20 C 8.721244 9.975597 10.218766 9.256158 7.891057 21 C 9.166549 10.322736 10.377976 9.280098 7.976641 22 C 10.545072 11.683176 11.691543 10.553566 9.280098 23 C 11.444601 12.649696 12.766895 11.691543 10.377976 24 C 11.103979 12.380918 12.649696 11.683176 10.322736 25 C 9.801787 11.103979 11.444601 10.545072 9.166549 26 H 9.712468 11.058997 11.528498 10.737512 9.347675 27 H 11.947265 13.252374 13.584433 12.660082 11.289147 28 H 12.506530 13.696687 13.777651 12.672912 11.378200 29 H 11.012599 12.075578 11.962054 10.752571 9.545273 30 H 8.554757 9.634872 9.579839 8.420311 7.161720 31 H 7.365170 8.716072 9.220773 8.494292 7.104751 32 H 6.387794 7.509641 7.569372 6.516622 5.187484 11 12 13 14 15 11 H 0.000000 12 H 2.463882 0.000000 13 H 4.296578 2.486915 0.000000 14 H 4.967500 4.303037 2.489826 0.000000 15 H 4.307617 4.960851 4.303000 2.478714 0.000000 16 H 3.829964 5.570856 5.909744 4.701608 2.366464 17 H 2.207619 4.647199 6.214606 6.217377 4.670052 18 O 5.135286 7.368176 8.169197 7.124868 4.758016 19 C 6.199990 8.657644 10.060439 9.507329 7.323341 20 C 7.223145 9.675094 11.265544 10.870800 8.744994 21 C 7.161720 9.545273 11.378200 11.289147 9.347675 22 C 8.420311 10.752571 12.672912 12.660082 10.737512 23 C 9.579839 11.962054 13.777651 13.584433 11.528498 24 C 9.634872 12.075578 13.696687 13.252374 11.058997 25 C 8.554757 11.012599 12.506530 11.947265 9.712468 26 H 8.846015 11.298413 12.606795 11.833807 9.503051 27 H 10.638837 13.087945 14.641926 14.089682 11.833807 28 H 10.548916 12.899729 14.775830 14.641926 12.606795 29 H 8.613136 10.843266 12.899729 13.087945 11.298413 30 H 6.281816 8.613136 10.548916 10.638837 8.846015 31 H 6.705346 9.128217 10.304326 9.489486 7.171268 32 H 4.446016 6.877836 8.582141 8.488865 6.658832 16 17 18 19 20 16 H 0.000000 17 H 3.063284 0.000000 18 O 2.430311 3.323802 0.000000 19 C 4.983361 4.022254 2.818063 0.000000 20 C 6.419479 5.086958 4.275714 1.461132 0.000000 21 C 7.104751 5.187484 5.233147 2.521943 1.407175 22 C 8.494292 6.516622 6.569800 3.788850 2.431262 23 C 9.220773 7.569372 7.083404 4.276129 2.815864 24 C 8.716072 7.509641 6.419726 3.754969 2.436332 25 C 7.365170 6.387794 5.039043 2.463965 1.405964 26 H 7.171268 6.658832 4.758016 2.652784 2.156260 27 H 9.489486 8.488865 7.124868 4.615917 3.417949 28 H 10.304326 8.582141 8.169197 5.363357 3.903147 29 H 9.128217 6.877836 7.368176 4.667930 3.413564 30 H 6.705346 4.446016 5.135286 2.764006 2.166778 31 H 4.822339 4.562557 2.430311 1.090713 2.182146 32 H 4.562557 2.370887 3.323802 2.133990 2.820925 21 22 23 24 25 21 C 0.000000 22 C 1.392197 0.000000 23 C 2.421869 1.398537 0.000000 24 C 2.792981 2.415321 1.396039 0.000000 25 C 2.416667 2.784733 2.416713 1.393994 0.000000 26 H 3.402441 3.873384 3.403206 2.155209 1.088653 27 H 3.880270 3.403129 2.157619 1.087300 2.152458 28 H 3.406163 2.159865 1.087286 2.158907 3.403492 29 H 2.149277 1.087498 2.157753 3.401469 3.872203 30 H 1.087399 2.146176 3.402063 3.880220 3.407468 31 H 3.465750 4.610871 4.843176 4.032980 2.641628 32 H 2.828122 4.176727 5.198703 5.200091 4.191060 26 27 28 29 30 26 H 0.000000 27 H 2.478714 0.000000 28 H 4.303000 2.489826 0.000000 29 H 4.960851 4.303037 2.486915 0.000000 30 H 4.307617 4.967500 4.296578 2.463882 0.000000 31 H 2.366464 4.701608 5.909744 5.570856 3.829964 32 H 4.670052 6.217377 6.214606 4.647199 2.207619 31 32 31 H 0.000000 32 H 3.063284 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.119778 0.027745 1.259728 2 6 0 -0.899194 -0.037217 0.000000 3 6 0 -0.119778 0.027745 -1.259728 4 6 0 -0.745937 -0.066322 -2.451532 5 6 0 -0.136869 -0.026671 -3.779075 6 6 0 -0.979397 0.065005 -4.900893 7 6 0 -0.452757 0.118768 -6.190459 8 6 0 0.929128 0.073230 -6.383447 9 6 0 1.778308 -0.027233 -5.276783 10 6 0 1.253635 -0.080112 -3.988321 11 1 0 1.928552 -0.173994 -3.140908 12 1 0 2.855179 -0.072159 -5.421633 13 1 0 1.343606 0.111227 -7.387915 14 1 0 -1.121101 0.193400 -7.044841 15 1 0 -2.057152 0.101032 -4.751525 16 1 0 -1.831242 -0.167018 -2.411169 17 1 0 0.957759 0.153575 -1.185444 18 8 0 -2.134002 -0.135217 0.000000 19 6 0 -0.745937 -0.066322 2.451532 20 6 0 -0.136869 -0.026671 3.779075 21 6 0 1.253635 -0.080112 3.988321 22 6 0 1.778308 -0.027233 5.276783 23 6 0 0.929128 0.073230 6.383447 24 6 0 -0.452757 0.118768 6.190459 25 6 0 -0.979397 0.065005 4.900893 26 1 0 -2.057152 0.101032 4.751525 27 1 0 -1.121101 0.193400 7.044841 28 1 0 1.343606 0.111227 7.387915 29 1 0 2.855179 -0.072159 5.421633 30 1 0 1.928552 -0.173994 3.140908 31 1 0 -1.831242 -0.167018 2.411169 32 1 0 0.957759 0.153575 1.185444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6428699 0.1148596 0.1074218 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1047.8860682600 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.20D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000204 Ang= 0.02 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755607714 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715105428 words. Actual scratch disk usage= 696144020 words. GetIJB would need an additional 58454869 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1171958246D+00 E2= -0.3116665833D+00 alpha-beta T2 = 0.6108257560D+00 E2= -0.1694438092D+01 beta-beta T2 = 0.1171958246D+00 E2= -0.3116665833D+00 ANorm= 0.1358387796D+01 E2 = -0.2317771259D+01 EUMP2 = -0.72907337897321D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.80D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-04 Max=9.32D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.91D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=4.73D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.35D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.86D-06 Max=6.98D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.32D-07 Max=2.74D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-07 Max=7.39D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.24D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.58D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.36D-09 Max=2.02D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.80D-09 Max=3.03D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.94D-10 Max=1.29D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.96D-10 Max=4.95D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.69D-11 Max=1.96D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.66D-11 Max=3.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000244872 0.000231120 0.000298165 2 6 -0.000462161 -0.001169114 0.000288050 3 6 -0.000159835 0.000231120 -0.000351165 4 6 0.000027376 -0.000266070 0.000119435 5 6 0.000140898 0.000063091 0.000176246 6 6 -0.000019925 -0.000166149 0.000013816 7 6 -0.000024057 0.000015195 0.000049306 8 6 -0.000006491 -0.000019005 -0.000007071 9 6 0.000077769 0.000051901 -0.000015712 10 6 -0.000050031 -0.000072038 -0.000106621 11 1 -0.000028621 0.000136633 -0.000069610 12 1 0.000005531 -0.000005719 -0.000024432 13 1 -0.000017665 -0.000023898 0.000038014 14 1 -0.000007011 0.000016547 0.000054765 15 1 0.000010148 0.000033246 0.000031922 16 1 -0.000246436 0.000210144 0.000384986 17 1 0.000401020 0.000072526 -0.000327980 18 8 0.000283653 0.000614066 -0.000176792 19 6 -0.000095169 -0.000266070 -0.000077182 20 6 -0.000096173 0.000063091 -0.000204122 21 6 0.000073686 -0.000072038 0.000091877 22 6 0.000048359 0.000051901 -0.000062900 23 6 0.000003490 -0.000019005 0.000008942 24 6 -0.000054861 0.000015195 -0.000000118 25 6 -0.000021180 -0.000166149 0.000011803 26 1 -0.000024189 0.000033246 -0.000023171 27 1 -0.000052255 0.000016547 -0.000017827 28 1 -0.000041909 -0.000023898 -0.000000884 29 1 0.000024371 -0.000005719 0.000005795 30 1 0.000049889 0.000136633 0.000056354 31 1 -0.000454174 0.000210144 0.000051682 32 1 0.000471080 0.000072526 -0.000215572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169114 RMS 0.000206086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632222 RMS 0.000138767 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-04 DEPred=-3.14D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 5.0454D-01 2.1559D-01 Trust test= 9.46D-01 RLast= 7.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00933 0.00977 0.01012 0.01245 0.01272 Eigenvalues --- 0.01769 0.01772 0.01855 0.01862 0.01970 Eigenvalues --- 0.01973 0.02010 0.02012 0.02068 0.02071 Eigenvalues --- 0.02086 0.02087 0.02112 0.02113 0.02122 Eigenvalues --- 0.02124 0.02133 0.02133 0.02150 0.02150 Eigenvalues --- 0.02153 0.02155 0.02680 0.02682 0.15966 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16216 0.21768 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22099 0.23469 0.23473 0.24932 0.25000 Eigenvalues --- 0.25000 0.25062 0.33996 0.34037 0.34107 Eigenvalues --- 0.34107 0.34114 0.34861 0.34892 0.34946 Eigenvalues --- 0.34947 0.35001 0.35010 0.35049 0.35051 Eigenvalues --- 0.35103 0.35103 0.36025 0.36746 0.36941 Eigenvalues --- 0.41189 0.41195 0.41674 0.41679 0.44916 Eigenvalues --- 0.44949 0.45259 0.45340 0.46183 0.46188 Eigenvalues --- 0.46749 0.46760 0.53905 0.55976 0.84855 RFO step: Lambda=-5.29261894D-05 EMin= 9.32852386D-03 Quartic linear search produced a step of -0.05093. Iteration 1 RMS(Cart)= 0.00979641 RMS(Int)= 0.00009630 Iteration 2 RMS(Cart)= 0.00021177 RMS(Int)= 0.00002565 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002565 ClnCor: largest displacement from symmetrization is 7.24D-10 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80204 0.00007 0.00013 -0.00012 0.00000 2.80204 R2 2.55030 0.00063 0.00055 -0.00035 0.00020 2.55051 R3 2.05489 0.00051 0.00084 -0.00080 0.00004 2.05493 R4 2.80204 0.00007 0.00013 -0.00012 0.00000 2.80204 R5 2.34079 -0.00033 0.00041 -0.00143 -0.00103 2.33976 R6 2.55030 0.00063 0.00055 -0.00035 0.00020 2.55051 R7 2.05489 0.00051 0.00084 -0.00080 0.00004 2.05493 R8 2.76114 0.00014 0.00006 0.00022 0.00028 2.76141 R9 2.06115 0.00041 0.00062 -0.00050 0.00012 2.06127 R10 2.65689 0.00008 0.00010 -0.00009 0.00001 2.65689 R11 2.65918 0.00001 0.00007 -0.00017 -0.00010 2.65908 R12 2.63427 0.00000 0.00003 -0.00007 -0.00004 2.63422 R13 2.05726 0.00000 0.00002 -0.00005 -0.00003 2.05723 R14 2.63813 0.00005 0.00001 0.00008 0.00009 2.63822 R15 2.05470 0.00005 0.00010 -0.00011 -0.00001 2.05469 R16 2.64285 0.00012 0.00014 -0.00011 0.00003 2.64288 R17 2.05467 0.00001 0.00002 -0.00003 -0.00001 2.05466 R18 2.63087 0.00007 0.00003 0.00007 0.00010 2.63098 R19 2.05507 0.00001 0.00004 -0.00008 -0.00003 2.05504 R20 2.05489 0.00008 0.00018 -0.00026 -0.00008 2.05481 R21 2.76114 0.00014 0.00006 0.00022 0.00028 2.76141 R22 2.06115 0.00041 0.00062 -0.00050 0.00012 2.06127 R23 2.65918 0.00001 0.00007 -0.00017 -0.00010 2.65908 R24 2.65689 0.00008 0.00010 -0.00009 0.00001 2.65689 R25 2.63087 0.00007 0.00003 0.00007 0.00010 2.63098 R26 2.05489 0.00008 0.00018 -0.00026 -0.00008 2.05481 R27 2.64285 0.00012 0.00014 -0.00011 0.00003 2.64288 R28 2.05507 0.00001 0.00004 -0.00008 -0.00003 2.05504 R29 2.63813 0.00005 0.00001 0.00008 0.00009 2.63822 R30 2.05467 0.00001 0.00002 -0.00003 -0.00001 2.05466 R31 2.63427 0.00000 0.00003 -0.00007 -0.00004 2.63422 R32 2.05470 0.00005 0.00010 -0.00011 -0.00001 2.05469 R33 2.05726 0.00000 0.00002 -0.00005 -0.00003 2.05723 A1 2.09824 0.00006 -0.00037 0.00123 0.00086 2.09910 A2 2.05772 -0.00006 -0.00002 -0.00026 -0.00028 2.05745 A3 2.12723 0.00000 0.00039 -0.00098 -0.00059 2.12663 A4 2.03036 -0.00021 -0.00018 -0.00028 -0.00064 2.02971 A5 2.12641 0.00011 0.00009 0.00021 0.00012 2.12653 A6 2.12641 0.00011 0.00009 0.00021 0.00012 2.12653 A7 2.09824 0.00006 -0.00037 0.00123 0.00086 2.09910 A8 2.05772 -0.00006 -0.00002 -0.00026 -0.00028 2.05745 A9 2.12723 0.00000 0.00039 -0.00098 -0.00059 2.12663 A10 2.22316 -0.00020 -0.00004 -0.00076 -0.00080 2.22236 A11 2.02131 0.00032 0.00028 0.00102 0.00130 2.02260 A12 2.03858 -0.00012 -0.00024 -0.00024 -0.00048 2.03810 A13 2.06795 0.00009 -0.00008 0.00056 0.00047 2.06842 A14 2.14836 -0.00017 0.00008 -0.00085 -0.00078 2.14758 A15 2.06688 0.00008 0.00000 0.00030 0.00031 2.06719 A16 2.11093 -0.00002 0.00005 -0.00022 -0.00017 2.11076 A17 2.07823 0.00004 0.00000 0.00023 0.00023 2.07846 A18 2.09400 -0.00002 -0.00005 0.00000 -0.00005 2.09395 A19 2.09507 -0.00003 -0.00005 -0.00003 -0.00007 2.09500 A20 2.09133 0.00002 0.00003 -0.00001 0.00002 2.09135 A21 2.09678 0.00002 0.00002 0.00003 0.00005 2.09683 A22 2.08747 0.00005 0.00001 0.00020 0.00021 2.08768 A23 2.09892 -0.00007 -0.00004 -0.00028 -0.00032 2.09860 A24 2.09679 0.00002 0.00003 0.00008 0.00011 2.09690 A25 2.10161 -0.00003 0.00004 -0.00019 -0.00015 2.10146 A26 2.09304 0.00003 0.00003 0.00009 0.00012 2.09316 A27 2.08850 -0.00001 -0.00007 0.00010 0.00004 2.08854 A28 2.10433 -0.00005 -0.00006 -0.00006 -0.00012 2.10421 A29 2.09522 0.00000 0.00010 -0.00035 -0.00025 2.09497 A30 2.08358 0.00006 -0.00004 0.00038 0.00034 2.08392 A31 2.22316 -0.00020 -0.00004 -0.00076 -0.00080 2.22236 A32 2.02131 0.00032 0.00028 0.00102 0.00130 2.02260 A33 2.03858 -0.00012 -0.00024 -0.00024 -0.00048 2.03810 A34 2.14836 -0.00017 0.00008 -0.00085 -0.00078 2.14758 A35 2.06795 0.00009 -0.00008 0.00056 0.00047 2.06842 A36 2.06688 0.00008 0.00000 0.00030 0.00031 2.06719 A37 2.10433 -0.00005 -0.00006 -0.00006 -0.00012 2.10421 A38 2.09522 0.00000 0.00010 -0.00035 -0.00025 2.09497 A39 2.08358 0.00006 -0.00004 0.00038 0.00034 2.08392 A40 2.10161 -0.00003 0.00004 -0.00019 -0.00015 2.10146 A41 2.08850 -0.00001 -0.00007 0.00010 0.00004 2.08854 A42 2.09304 0.00003 0.00003 0.00009 0.00012 2.09316 A43 2.08747 0.00005 0.00001 0.00020 0.00021 2.08768 A44 2.09679 0.00002 0.00003 0.00008 0.00011 2.09690 A45 2.09892 -0.00007 -0.00004 -0.00028 -0.00032 2.09860 A46 2.09507 -0.00003 -0.00005 -0.00003 -0.00007 2.09500 A47 2.09678 0.00002 0.00002 0.00003 0.00005 2.09683 A48 2.09133 0.00002 0.00003 -0.00001 0.00002 2.09135 A49 2.11093 -0.00002 0.00005 -0.00022 -0.00017 2.11076 A50 2.07823 0.00004 0.00000 0.00023 0.00023 2.07846 A51 2.09400 -0.00002 -0.00005 0.00000 -0.00005 2.09395 D1 -3.10580 0.00005 0.00122 0.00230 0.00352 -3.10227 D2 0.04045 -0.00033 0.00051 -0.03231 -0.03180 0.00865 D3 0.03736 0.00010 0.00078 0.00589 0.00666 0.04402 D4 -3.09958 -0.00028 0.00006 -0.02873 -0.02866 -3.12824 D5 3.13766 0.00003 -0.00022 0.00170 0.00148 3.13915 D6 -0.02259 0.00006 -0.00006 0.00287 0.00281 -0.01978 D7 -0.00556 -0.00002 0.00025 -0.00203 -0.00178 -0.00734 D8 3.11737 0.00001 0.00040 -0.00086 -0.00045 3.11692 D9 3.10580 -0.00005 -0.00122 -0.00230 -0.00352 3.10227 D10 -0.03736 -0.00010 -0.00078 -0.00589 -0.00666 -0.04402 D11 -0.04045 0.00033 -0.00051 0.03231 0.03180 -0.00865 D12 3.09958 0.00028 -0.00006 0.02873 0.02866 3.12824 D13 -3.13766 -0.00003 0.00022 -0.00170 -0.00148 -3.13915 D14 0.02259 -0.00006 0.00006 -0.00287 -0.00281 0.01978 D15 0.00556 0.00002 -0.00025 0.00203 0.00178 0.00734 D16 -3.11737 -0.00001 -0.00040 0.00086 0.00045 -3.11692 D17 -2.97338 0.00012 -0.00074 0.01101 0.01027 -2.96311 D18 0.17178 0.00010 -0.00021 0.00882 0.00861 0.18039 D19 0.14940 0.00015 -0.00058 0.01220 0.01162 0.16102 D20 -2.98863 0.00014 -0.00005 0.01002 0.00996 -2.97867 D21 3.13119 -0.00001 0.00035 -0.00175 -0.00139 3.12980 D22 -0.00290 -0.00003 0.00022 -0.00220 -0.00198 -0.00488 D23 -0.01379 0.00000 -0.00014 0.00033 0.00019 -0.01361 D24 3.13530 -0.00002 -0.00027 -0.00013 -0.00040 3.13490 D25 -3.13216 0.00002 -0.00013 0.00129 0.00116 -3.13101 D26 0.02069 0.00007 -0.00037 0.00449 0.00411 0.02480 D27 0.01299 0.00000 0.00039 -0.00089 -0.00051 0.01249 D28 -3.11734 0.00006 0.00015 0.00230 0.00245 -3.11489 D29 0.00710 -0.00001 -0.00013 -0.00021 -0.00034 0.00675 D30 -3.13748 -0.00001 0.00013 -0.00092 -0.00079 -3.13826 D31 3.14112 0.00001 0.00000 0.00025 0.00025 3.14137 D32 -0.00345 0.00001 0.00026 -0.00046 -0.00019 -0.00364 D33 0.00067 0.00002 0.00016 0.00064 0.00080 0.00148 D34 3.13766 0.00001 0.00003 0.00037 0.00039 3.13805 D35 -3.13793 0.00002 -0.00010 0.00135 0.00125 -3.13668 D36 -0.00094 0.00001 -0.00024 0.00107 0.00084 -0.00011 D37 -0.00142 -0.00002 0.00008 -0.00121 -0.00112 -0.00255 D38 3.13195 -0.00002 -0.00006 -0.00080 -0.00086 3.13109 D39 -3.13841 -0.00001 0.00022 -0.00093 -0.00071 -3.13913 D40 -0.00504 -0.00001 0.00008 -0.00053 -0.00044 -0.00548 D41 -0.00556 0.00001 -0.00036 0.00135 0.00098 -0.00458 D42 3.12485 -0.00005 -0.00012 -0.00183 -0.00196 3.12289 D43 -3.13896 0.00001 -0.00022 0.00094 0.00072 -3.13824 D44 -0.00855 -0.00005 0.00002 -0.00224 -0.00222 -0.01077 D45 -0.17178 -0.00010 0.00021 -0.00882 -0.00861 -0.18039 D46 2.97338 -0.00012 0.00074 -0.01101 -0.01027 2.96311 D47 2.98863 -0.00014 0.00005 -0.01002 -0.00996 2.97867 D48 -0.14940 -0.00015 0.00058 -0.01220 -0.01162 -0.16102 D49 3.13216 -0.00002 0.00013 -0.00129 -0.00116 3.13101 D50 -0.02069 -0.00007 0.00037 -0.00449 -0.00411 -0.02480 D51 -0.01299 0.00000 -0.00039 0.00089 0.00051 -0.01249 D52 3.11734 -0.00006 -0.00015 -0.00230 -0.00245 3.11489 D53 -3.13119 0.00001 -0.00035 0.00175 0.00139 -3.12980 D54 0.00290 0.00003 -0.00022 0.00220 0.00198 0.00488 D55 0.01379 0.00000 0.00014 -0.00033 -0.00019 0.01361 D56 -3.13530 0.00002 0.00027 0.00013 0.00040 -3.13490 D57 0.00556 -0.00001 0.00036 -0.00135 -0.00098 0.00458 D58 3.13896 -0.00001 0.00022 -0.00094 -0.00072 3.13824 D59 -3.12485 0.00005 0.00012 0.00183 0.00196 -3.12289 D60 0.00855 0.00005 -0.00002 0.00224 0.00222 0.01077 D61 0.00142 0.00002 -0.00008 0.00121 0.00112 0.00255 D62 3.13841 0.00001 -0.00022 0.00093 0.00071 3.13913 D63 -3.13195 0.00002 0.00006 0.00080 0.00086 -3.13109 D64 0.00504 0.00001 -0.00008 0.00053 0.00044 0.00548 D65 -0.00067 -0.00002 -0.00016 -0.00064 -0.00080 -0.00148 D66 3.13793 -0.00002 0.00010 -0.00135 -0.00125 3.13668 D67 -3.13766 -0.00001 -0.00003 -0.00037 -0.00039 -3.13805 D68 0.00094 -0.00001 0.00024 -0.00107 -0.00084 0.00011 D69 -0.00710 0.00001 0.00013 0.00021 0.00034 -0.00675 D70 -3.14112 -0.00001 0.00000 -0.00025 -0.00025 -3.14137 D71 3.13748 0.00001 -0.00013 0.00092 0.00079 3.13826 D72 0.00345 -0.00001 -0.00026 0.00046 0.00019 0.00364 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.071809 0.001800 NO RMS Displacement 0.009898 0.001200 NO Predicted change in Energy=-2.731929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021099 0.049370 0.013146 2 6 0 -0.018906 0.062948 1.495859 3 6 0 1.311280 0.049370 2.150877 4 6 0 1.407906 0.106121 3.495887 5 6 0 2.629766 0.105389 4.297378 6 6 0 2.518540 -0.049220 5.690384 7 6 0 3.651844 -0.071282 6.501736 8 6 0 4.919902 0.069246 5.934874 9 6 0 5.044222 0.233579 4.551586 10 6 0 3.913165 0.254511 3.740020 11 1 0 4.027573 0.400791 2.668638 12 1 0 6.028852 0.353316 4.105737 13 1 0 5.805921 0.055830 6.564928 14 1 0 3.545027 -0.194943 7.576680 15 1 0 1.530222 -0.159094 6.133427 16 1 0 0.463264 0.141244 4.040144 17 1 0 2.190920 -0.011733 1.514489 18 8 0 -1.068681 0.116672 2.150150 19 6 0 -1.186066 0.106121 -0.666002 20 6 0 -1.367471 0.105389 -2.115975 21 6 0 -0.301823 0.254511 -3.022703 22 6 0 -0.532267 0.233579 -4.395592 23 6 0 -1.828912 0.069246 -4.893238 24 6 0 -2.896336 -0.071282 -4.004469 25 6 0 -2.667075 -0.049220 -2.629656 26 1 0 -3.500126 -0.159094 -1.937497 27 1 0 -3.908447 -0.194943 -4.382021 28 1 0 -2.004323 0.055830 -5.966191 29 1 0 0.301680 0.353316 -5.083203 30 1 0 0.710434 0.400791 -2.653534 31 1 0 -2.090749 0.141244 -0.057633 32 1 0 0.937668 -0.011733 -0.496287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482777 0.000000 3 C 2.518954 1.482777 0.000000 4 C 3.764938 2.457187 1.349670 0.000000 5 C 5.038340 3.855616 2.519724 1.461277 0.000000 6 C 6.220171 4.903596 3.741031 2.464439 1.405967 7 C 7.457002 6.208964 4.941940 3.755245 2.436196 8 C 7.712377 6.640536 5.228880 4.275996 2.815568 9 C 6.803591 5.916236 4.442093 3.788607 2.431183 10 C 5.423109 4.531461 3.055694 2.521497 1.407124 11 H 4.854573 4.226528 2.787439 2.762938 2.166545 12 H 7.310512 6.593266 5.115598 4.667565 3.413499 13 H 8.768127 7.721666 6.299658 5.363216 3.902845 14 H 8.365644 7.052979 5.872704 4.616362 3.417854 15 H 6.317269 4.894500 3.994007 2.653661 2.156392 16 H 4.057063 2.590753 2.072897 1.090778 2.182014 17 H 2.674097 2.211166 1.087423 2.133761 2.819711 18 O 2.380912 1.238148 2.380912 2.818617 4.276590 19 C 1.349670 2.457187 3.764938 4.904080 6.260647 20 C 2.519724 3.855616 5.038340 6.260647 7.557049 21 C 3.055694 4.531461 5.423109 6.740713 7.886700 22 C 4.442093 5.916236 6.803591 8.127481 9.251087 23 C 5.228880 6.640536 7.712377 8.991984 10.215113 24 C 4.941940 6.208964 7.457002 8.649469 9.974451 25 C 3.741031 4.903596 6.220171 7.358796 8.721481 26 H 3.994007 4.894500 6.317269 7.326717 8.747525 27 H 5.872704 7.052979 8.365644 9.508716 10.870621 28 H 6.299658 7.721666 8.768127 10.058666 11.261354 29 H 5.115598 6.593266 7.310512 8.653648 9.668338 30 H 2.787439 4.226528 4.854573 6.195860 7.217082 31 H 2.072897 2.590753 4.057063 4.986915 6.422668 32 H 1.087423 2.211166 2.674097 4.021500 5.084893 6 7 8 9 10 6 C 0.000000 7 C 1.393972 0.000000 8 C 2.416682 1.396085 0.000000 9 C 2.784943 2.415521 1.398552 0.000000 10 C 2.416848 2.793118 2.421823 1.392252 0.000000 11 H 3.407439 3.880292 3.402128 2.146399 1.087358 12 H 3.872393 3.401655 2.157824 1.087480 2.149335 13 H 3.403342 2.158749 1.087280 2.159937 3.406186 14 H 2.152446 1.087293 2.157685 3.403294 3.880399 15 H 1.088637 2.155144 3.403160 3.873578 3.402629 16 H 2.642675 4.033813 4.843224 4.610345 3.464783 17 H 4.188895 5.197161 5.195547 4.174382 2.826659 18 O 5.042711 6.423004 7.084456 6.568725 5.231202 19 C 7.358796 8.649469 8.991984 8.127481 6.740713 20 C 8.721481 9.974451 10.215113 9.251087 7.886700 21 C 9.163219 10.317585 10.370098 9.270949 7.968723 22 C 10.541077 11.676964 11.682110 10.542733 9.270949 23 C 11.442353 12.645311 12.759095 11.682110 10.370098 24 C 11.104574 12.379783 12.645311 11.676964 10.317585 25 C 9.803758 11.104574 11.442353 10.541077 9.163219 26 H 9.717047 11.062507 11.529235 10.736307 9.346773 27 H 11.949090 13.252527 13.581159 12.654772 11.284821 28 H 12.503723 13.691516 13.768821 12.662433 11.369551 29 H 11.006666 12.067092 11.950176 10.739423 9.534247 30 H 8.549429 9.627758 9.570283 8.409723 7.152372 31 H 7.370314 8.720543 9.223045 8.494777 7.105068 32 H 6.385567 7.506172 7.564693 6.511911 5.183702 11 12 13 14 15 11 H 0.000000 12 H 2.464270 0.000000 13 H 4.296813 2.487130 0.000000 14 H 4.967557 4.303187 2.489613 0.000000 15 H 4.307551 4.961024 4.302789 2.478650 0.000000 16 H 3.827883 5.570013 5.909807 4.702911 2.368636 17 H 2.208060 4.645164 6.211258 6.214284 4.668278 18 O 5.130434 7.365819 8.170320 7.129561 4.764120 19 C 6.195860 8.653648 10.058666 9.508716 7.326717 20 C 7.217082 9.668338 11.261354 10.870621 8.747525 21 C 7.152372 9.534247 11.369551 11.284821 9.346773 22 C 8.409723 10.739423 12.662433 12.654772 10.736307 23 C 9.570283 11.950176 13.768821 13.581159 11.529235 24 C 9.627758 12.067092 13.691516 13.252527 11.062507 25 C 8.549429 11.006666 12.503723 11.949090 9.717047 26 H 8.842862 11.295338 12.607139 11.838710 9.510216 27 H 10.632361 13.080235 14.637880 14.091303 11.838710 28 H 10.538645 12.886587 14.765801 14.637880 12.607139 29 H 8.600905 10.827609 12.886587 13.080235 11.295338 30 H 6.271278 8.600905 10.538645 10.632361 8.842862 31 H 6.703266 9.127242 10.306455 9.495143 7.178500 32 H 4.442346 6.872557 8.577016 8.485557 6.657772 16 17 18 19 20 16 H 0.000000 17 H 3.063842 0.000000 18 O 2.433009 3.323484 0.000000 19 C 4.986915 4.021500 2.818617 0.000000 20 C 6.422668 5.084893 4.276590 1.461277 0.000000 21 C 7.105068 5.183702 5.231202 2.521497 1.407124 22 C 8.494777 6.511911 6.568725 3.788607 2.431183 23 C 9.223045 7.564693 7.084456 4.275996 2.815568 24 C 8.720543 7.506172 6.423004 3.755245 2.436196 25 C 7.370314 6.385567 5.042711 2.464439 1.405967 26 H 7.178500 6.657772 4.764120 2.653661 2.156392 27 H 9.495143 8.485557 7.129561 4.616362 3.417854 28 H 10.306455 8.577016 8.170320 5.363216 3.902845 29 H 9.127242 6.872557 7.365819 4.667565 3.413499 30 H 6.703266 4.442346 5.130434 2.762938 2.166545 31 H 4.828536 4.563733 2.433009 1.090778 2.182014 32 H 4.563733 2.369359 3.323484 2.133761 2.819711 21 22 23 24 25 21 C 0.000000 22 C 1.392252 0.000000 23 C 2.421823 1.398552 0.000000 24 C 2.793118 2.415521 1.396085 0.000000 25 C 2.416848 2.784943 2.416682 1.393972 0.000000 26 H 3.402629 3.873578 3.403160 2.155144 1.088637 27 H 3.880399 3.403294 2.157685 1.087293 2.152446 28 H 3.406186 2.159937 1.087280 2.158749 3.403342 29 H 2.149335 1.087480 2.157824 3.401655 3.872393 30 H 1.087358 2.146399 3.402128 3.880292 3.407439 31 H 3.464783 4.610345 4.843224 4.033813 2.642675 32 H 2.826659 4.174382 5.195547 5.197161 4.188895 26 27 28 29 30 26 H 0.000000 27 H 2.478650 0.000000 28 H 4.302789 2.489613 0.000000 29 H 4.961024 4.303187 2.487130 0.000000 30 H 4.307551 4.967557 4.296813 2.464270 0.000000 31 H 2.368636 4.702911 5.909807 5.570013 3.827883 32 H 4.668278 6.214284 6.211258 4.645164 2.208060 31 32 31 H 0.000000 32 H 3.063842 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.125313 0.030232 1.259477 2 6 0 -0.905260 -0.033241 0.000000 3 6 0 -0.125313 0.030232 -1.259477 4 6 0 -0.749839 -0.066565 -2.452040 5 6 0 -0.138134 -0.026721 -3.778525 6 6 0 -0.977518 0.074536 -4.901879 7 6 0 -0.447380 0.130538 -6.189891 8 6 0 0.934768 0.078093 -6.379548 9 6 0 1.780730 -0.032487 -5.271366 10 6 0 1.252537 -0.087234 -3.984362 11 1 0 1.924310 -0.190861 -3.135639 12 1 0 2.857629 -0.083616 -5.413805 13 1 0 1.351724 0.118195 -7.382900 14 1 0 -1.113161 0.211884 -7.045651 15 1 0 -2.055429 0.115717 -4.755108 16 1 0 -1.834935 -0.171138 -2.414268 17 1 0 0.951707 0.160320 -1.184679 18 8 0 -2.136293 -0.165783 0.000000 19 6 0 -0.749839 -0.066565 2.452040 20 6 0 -0.138134 -0.026721 3.778525 21 6 0 1.252537 -0.087234 3.984362 22 6 0 1.780730 -0.032487 5.271366 23 6 0 0.934768 0.078093 6.379548 24 6 0 -0.447380 0.130538 6.189891 25 6 0 -0.977518 0.074536 4.901879 26 1 0 -2.055429 0.115717 4.755108 27 1 0 -1.113161 0.211884 7.045651 28 1 0 1.351724 0.118195 7.382900 29 1 0 2.857629 -0.083616 5.413805 30 1 0 1.924310 -0.190861 3.135639 31 1 0 -1.834935 -0.171138 2.414268 32 1 0 0.951707 0.160320 1.184679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6375340 0.1149441 0.1074888 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1047.9398861353 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.21D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000150 Ang= 0.02 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755622334 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715105428 words. Actual scratch disk usage= 696144020 words. GetIJB would need an additional 58454869 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1171911658D+00 E2= -0.3116594933D+00 alpha-beta T2 = 0.6108210613D+00 E2= -0.1694426824D+01 beta-beta T2 = 0.1171911658D+00 E2= -0.3116594933D+00 ANorm= 0.1358382639D+01 E2 = -0.2317745810D+01 EUMP2 = -0.72907336814477D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.79D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-04 Max=9.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.89D-05 Max=1.62D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.33D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.86D-06 Max=6.98D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.31D-07 Max=2.74D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.40D-07 Max=7.38D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.57D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.35D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.80D-09 Max=3.01D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.93D-10 Max=1.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=4.91D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.66D-11 Max=1.96D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.65D-11 Max=3.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000127103 -0.001036764 0.000188851 2 6 0.000194796 0.003335171 -0.000121410 3 6 -0.000113566 -0.001036764 -0.000197289 4 6 0.000012027 -0.000101286 0.000147399 5 6 0.000100079 0.000035559 0.000060142 6 6 -0.000030518 -0.000125713 -0.000025595 7 6 0.000006438 0.000053781 0.000001465 8 6 -0.000000571 -0.000043418 0.000024864 9 6 0.000024036 0.000031693 -0.000009844 10 6 -0.000002924 0.000022350 0.000007825 11 1 -0.000005860 0.000094396 -0.000096468 12 1 0.000019732 -0.000013299 -0.000020502 13 1 0.000001770 0.000005237 0.000024647 14 1 0.000002255 -0.000020311 0.000053870 15 1 -0.000008646 0.000028274 0.000018438 16 1 -0.000262357 0.000109614 0.000261731 17 1 0.000396082 -0.000096688 -0.000289231 18 8 -0.000428152 -0.001222022 0.000266854 19 6 -0.000127035 -0.000101286 -0.000075718 20 6 -0.000009915 0.000035559 -0.000116339 21 6 -0.000008313 0.000022350 -0.000000821 22 6 0.000019425 0.000031693 -0.000017243 23 6 -0.000022574 -0.000043418 -0.000010439 24 6 0.000001521 0.000053781 -0.000006425 25 6 0.000009537 -0.000125713 0.000038672 26 1 -0.000020361 0.000028274 -0.000000358 27 1 -0.000047371 -0.000020311 -0.000025751 28 1 -0.000021348 0.000005237 -0.000012444 29 1 0.000027097 -0.000013299 -0.000008685 30 1 0.000084027 0.000094396 0.000047749 31 1 -0.000350531 0.000109614 0.000120262 32 1 0.000434117 -0.000096688 -0.000228206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335171 RMS 0.000410396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000656751 RMS 0.000178853 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.08D-05 DEPred=-2.73D-05 R=-3.96D-01 Trust test=-3.96D-01 RLast= 6.89D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00514 0.00977 0.01130 0.01272 0.01757 Eigenvalues --- 0.01772 0.01840 0.01862 0.01971 0.01972 Eigenvalues --- 0.02001 0.02010 0.02059 0.02071 0.02080 Eigenvalues --- 0.02087 0.02112 0.02113 0.02122 0.02124 Eigenvalues --- 0.02133 0.02133 0.02148 0.02150 0.02153 Eigenvalues --- 0.02154 0.02655 0.02680 0.04656 0.15857 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16208 0.21296 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22004 Eigenvalues --- 0.22170 0.23448 0.23470 0.24800 0.24991 Eigenvalues --- 0.25000 0.25065 0.33996 0.34036 0.34107 Eigenvalues --- 0.34109 0.34114 0.34862 0.34892 0.34946 Eigenvalues --- 0.34947 0.35002 0.35010 0.35049 0.35051 Eigenvalues --- 0.35103 0.35103 0.36339 0.36746 0.37482 Eigenvalues --- 0.41178 0.41194 0.41676 0.41685 0.44916 Eigenvalues --- 0.44950 0.45259 0.45356 0.46175 0.46188 Eigenvalues --- 0.46749 0.46769 0.53905 0.56633 0.83769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.76454517D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41716 0.58284 Iteration 1 RMS(Cart)= 0.03084129 RMS(Int)= 0.00014654 Iteration 2 RMS(Cart)= 0.00047149 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 6.28D-10 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80204 0.00012 0.00000 -0.00004 -0.00004 2.80200 R2 2.55051 0.00044 -0.00012 -0.00019 -0.00031 2.55020 R3 2.05493 0.00050 -0.00003 -0.00054 -0.00057 2.05436 R4 2.80204 0.00012 0.00000 -0.00004 -0.00004 2.80200 R5 2.33976 0.00045 0.00060 -0.00167 -0.00107 2.33869 R6 2.55051 0.00044 -0.00012 -0.00019 -0.00031 2.55020 R7 2.05493 0.00050 -0.00003 -0.00054 -0.00057 2.05436 R8 2.76141 0.00011 -0.00016 0.00038 0.00022 2.76164 R9 2.06127 0.00036 -0.00007 -0.00029 -0.00036 2.06091 R10 2.65689 0.00003 0.00000 -0.00010 -0.00011 2.65679 R11 2.65908 0.00005 0.00006 -0.00018 -0.00013 2.65895 R12 2.63422 0.00004 0.00002 -0.00006 -0.00004 2.63419 R13 2.05723 0.00001 0.00002 -0.00005 -0.00003 2.05719 R14 2.63822 0.00002 -0.00005 0.00012 0.00006 2.63828 R15 2.05469 0.00006 0.00001 -0.00009 -0.00008 2.05460 R16 2.64288 0.00008 -0.00002 -0.00009 -0.00010 2.64278 R17 2.05466 0.00002 0.00001 -0.00003 -0.00002 2.05464 R18 2.63098 0.00005 -0.00006 0.00013 0.00007 2.63105 R19 2.05504 0.00002 0.00002 -0.00007 -0.00006 2.05498 R20 2.05481 0.00011 0.00005 -0.00023 -0.00019 2.05462 R21 2.76141 0.00011 -0.00016 0.00038 0.00022 2.76164 R22 2.06127 0.00036 -0.00007 -0.00029 -0.00036 2.06091 R23 2.65908 0.00005 0.00006 -0.00018 -0.00013 2.65895 R24 2.65689 0.00003 0.00000 -0.00010 -0.00011 2.65679 R25 2.63098 0.00005 -0.00006 0.00013 0.00007 2.63105 R26 2.05481 0.00011 0.00005 -0.00023 -0.00019 2.05462 R27 2.64288 0.00008 -0.00002 -0.00009 -0.00010 2.64278 R28 2.05504 0.00002 0.00002 -0.00007 -0.00006 2.05498 R29 2.63822 0.00002 -0.00005 0.00012 0.00006 2.63828 R30 2.05466 0.00002 0.00001 -0.00003 -0.00002 2.05464 R31 2.63422 0.00004 0.00002 -0.00006 -0.00004 2.63419 R32 2.05469 0.00006 0.00001 -0.00009 -0.00008 2.05460 R33 2.05723 0.00001 0.00002 -0.00005 -0.00003 2.05719 A1 2.09910 -0.00009 -0.00050 0.00146 0.00095 2.10005 A2 2.05745 0.00004 0.00016 -0.00026 -0.00010 2.05734 A3 2.12663 0.00005 0.00034 -0.00121 -0.00087 2.12576 A4 2.02971 -0.00013 0.00038 -0.00057 -0.00019 2.02952 A5 2.12653 0.00008 -0.00007 0.00037 0.00030 2.12683 A6 2.12653 0.00008 -0.00007 0.00037 0.00030 2.12683 A7 2.09910 -0.00009 -0.00050 0.00146 0.00095 2.10005 A8 2.05745 0.00004 0.00016 -0.00026 -0.00010 2.05734 A9 2.12663 0.00005 0.00034 -0.00121 -0.00087 2.12576 A10 2.22236 -0.00015 0.00046 -0.00123 -0.00076 2.22160 A11 2.02260 0.00017 -0.00076 0.00165 0.00089 2.02350 A12 2.03810 -0.00003 0.00028 -0.00040 -0.00012 2.03798 A13 2.06842 0.00001 -0.00028 0.00073 0.00046 2.06887 A14 2.14758 -0.00004 0.00045 -0.00116 -0.00071 2.14687 A15 2.06719 0.00003 -0.00018 0.00044 0.00026 2.06744 A16 2.11076 -0.00001 0.00010 -0.00030 -0.00020 2.11055 A17 2.07846 0.00001 -0.00013 0.00032 0.00019 2.07865 A18 2.09395 -0.00001 0.00003 -0.00001 0.00002 2.09397 A19 2.09500 -0.00001 0.00004 -0.00004 0.00000 2.09500 A20 2.09135 0.00001 -0.00001 0.00001 0.00000 2.09135 A21 2.09683 0.00000 -0.00003 0.00003 0.00000 2.09683 A22 2.08768 0.00001 -0.00012 0.00028 0.00015 2.08783 A23 2.09860 -0.00003 0.00019 -0.00041 -0.00023 2.09837 A24 2.09690 0.00001 -0.00006 0.00013 0.00007 2.09697 A25 2.10146 -0.00001 0.00009 -0.00025 -0.00017 2.10129 A26 2.09316 0.00001 -0.00007 0.00014 0.00007 2.09323 A27 2.08854 -0.00001 -0.00002 0.00012 0.00010 2.08863 A28 2.10421 -0.00003 0.00007 -0.00011 -0.00004 2.10417 A29 2.09497 0.00000 0.00015 -0.00047 -0.00033 2.09464 A30 2.08392 0.00003 -0.00020 0.00053 0.00033 2.08425 A31 2.22236 -0.00015 0.00046 -0.00123 -0.00076 2.22160 A32 2.02260 0.00017 -0.00076 0.00165 0.00089 2.02350 A33 2.03810 -0.00003 0.00028 -0.00040 -0.00012 2.03798 A34 2.14758 -0.00004 0.00045 -0.00116 -0.00071 2.14687 A35 2.06842 0.00001 -0.00028 0.00073 0.00046 2.06887 A36 2.06719 0.00003 -0.00018 0.00044 0.00026 2.06744 A37 2.10421 -0.00003 0.00007 -0.00011 -0.00004 2.10417 A38 2.09497 0.00000 0.00015 -0.00047 -0.00033 2.09464 A39 2.08392 0.00003 -0.00020 0.00053 0.00033 2.08425 A40 2.10146 -0.00001 0.00009 -0.00025 -0.00017 2.10129 A41 2.08854 -0.00001 -0.00002 0.00012 0.00010 2.08863 A42 2.09316 0.00001 -0.00007 0.00014 0.00007 2.09323 A43 2.08768 0.00001 -0.00012 0.00028 0.00015 2.08783 A44 2.09690 0.00001 -0.00006 0.00013 0.00007 2.09697 A45 2.09860 -0.00003 0.00019 -0.00041 -0.00023 2.09837 A46 2.09500 -0.00001 0.00004 -0.00004 0.00000 2.09500 A47 2.09683 0.00000 -0.00003 0.00003 0.00000 2.09683 A48 2.09135 0.00001 -0.00001 0.00001 0.00000 2.09135 A49 2.11076 -0.00001 0.00010 -0.00030 -0.00020 2.11055 A50 2.07846 0.00001 -0.00013 0.00032 0.00019 2.07865 A51 2.09395 -0.00001 0.00003 -0.00001 0.00002 2.09397 D1 -3.10227 -0.00066 -0.00205 -0.02304 -0.02509 -3.12737 D2 0.00865 0.00061 0.01853 -0.01700 0.00153 0.01018 D3 0.04402 -0.00064 -0.00388 -0.01807 -0.02195 0.02207 D4 -3.12824 0.00063 0.01671 -0.01204 0.00467 -3.12357 D5 3.13915 -0.00006 -0.00086 0.00130 0.00043 3.13958 D6 -0.01978 -0.00004 -0.00164 0.00324 0.00161 -0.01818 D7 -0.00734 -0.00008 0.00104 -0.00387 -0.00283 -0.01017 D8 3.11692 -0.00006 0.00027 -0.00192 -0.00166 3.11526 D9 3.10227 0.00066 0.00205 0.02304 0.02509 3.12737 D10 -0.04402 0.00064 0.00388 0.01807 0.02195 -0.02207 D11 -0.00865 -0.00061 -0.01853 0.01700 -0.00153 -0.01018 D12 3.12824 -0.00063 -0.01671 0.01204 -0.00467 3.12357 D13 -3.13915 0.00006 0.00086 -0.00130 -0.00043 -3.13958 D14 0.01978 0.00004 0.00164 -0.00324 -0.00161 0.01818 D15 0.00734 0.00008 -0.00104 0.00387 0.00283 0.01017 D16 -3.11692 0.00006 -0.00027 0.00192 0.00166 -3.11526 D17 -2.96311 0.00011 -0.00599 0.01761 0.01163 -2.95148 D18 0.18039 0.00011 -0.00502 0.01484 0.00982 0.19021 D19 0.16102 0.00013 -0.00678 0.01959 0.01281 0.17384 D20 -2.97867 0.00014 -0.00581 0.01681 0.01101 -2.96767 D21 3.12980 -0.00001 0.00081 -0.00242 -0.00160 3.12819 D22 -0.00488 -0.00002 0.00115 -0.00316 -0.00201 -0.00689 D23 -0.01361 -0.00001 -0.00011 0.00023 0.00012 -0.01349 D24 3.13490 -0.00002 0.00023 -0.00052 -0.00029 3.13461 D25 -3.13101 0.00001 -0.00067 0.00190 0.00122 -3.12978 D26 0.02480 0.00004 -0.00240 0.00652 0.00412 0.02892 D27 0.01249 0.00001 0.00029 -0.00088 -0.00059 0.01190 D28 -3.11489 0.00004 -0.00143 0.00374 0.00231 -3.11258 D29 0.00675 -0.00001 0.00020 -0.00039 -0.00019 0.00657 D30 -3.13826 0.00001 0.00046 -0.00107 -0.00061 -3.13887 D31 3.14137 0.00000 -0.00015 0.00037 0.00022 -3.14159 D32 -0.00364 0.00002 0.00011 -0.00031 -0.00020 -0.00384 D33 0.00148 0.00002 -0.00047 0.00117 0.00070 0.00218 D34 3.13805 0.00000 -0.00023 0.00051 0.00029 3.13834 D35 -3.13668 0.00001 -0.00073 0.00186 0.00113 -3.13555 D36 -0.00011 -0.00001 -0.00049 0.00120 0.00071 0.00060 D37 -0.00255 -0.00001 0.00066 -0.00183 -0.00117 -0.00372 D38 3.13109 -0.00001 0.00050 -0.00126 -0.00076 3.13033 D39 -3.13913 0.00000 0.00042 -0.00117 -0.00075 -3.13988 D40 -0.00548 0.00000 0.00026 -0.00060 -0.00034 -0.00583 D41 -0.00458 0.00000 -0.00057 0.00170 0.00112 -0.00345 D42 3.12289 -0.00003 0.00114 -0.00290 -0.00176 3.12113 D43 -3.13824 0.00000 -0.00042 0.00113 0.00071 -3.13753 D44 -0.01077 -0.00003 0.00130 -0.00347 -0.00218 -0.01295 D45 -0.18039 -0.00011 0.00502 -0.01484 -0.00982 -0.19021 D46 2.96311 -0.00011 0.00599 -0.01761 -0.01163 2.95148 D47 2.97867 -0.00014 0.00581 -0.01681 -0.01101 2.96767 D48 -0.16102 -0.00013 0.00678 -0.01959 -0.01281 -0.17384 D49 3.13101 -0.00001 0.00067 -0.00190 -0.00122 3.12978 D50 -0.02480 -0.00004 0.00240 -0.00652 -0.00412 -0.02892 D51 -0.01249 -0.00001 -0.00029 0.00088 0.00059 -0.01190 D52 3.11489 -0.00004 0.00143 -0.00374 -0.00231 3.11258 D53 -3.12980 0.00001 -0.00081 0.00242 0.00160 -3.12819 D54 0.00488 0.00002 -0.00115 0.00316 0.00201 0.00689 D55 0.01361 0.00001 0.00011 -0.00023 -0.00012 0.01349 D56 -3.13490 0.00002 -0.00023 0.00052 0.00029 -3.13461 D57 0.00458 0.00000 0.00057 -0.00170 -0.00112 0.00345 D58 3.13824 0.00000 0.00042 -0.00113 -0.00071 3.13753 D59 -3.12289 0.00003 -0.00114 0.00290 0.00176 -3.12113 D60 0.01077 0.00003 -0.00130 0.00347 0.00218 0.01295 D61 0.00255 0.00001 -0.00066 0.00183 0.00117 0.00372 D62 3.13913 0.00000 -0.00042 0.00117 0.00075 3.13988 D63 -3.13109 0.00001 -0.00050 0.00126 0.00076 -3.13033 D64 0.00548 0.00000 -0.00026 0.00060 0.00034 0.00583 D65 -0.00148 -0.00002 0.00047 -0.00117 -0.00070 -0.00218 D66 3.13668 -0.00001 0.00073 -0.00186 -0.00113 3.13555 D67 -3.13805 0.00000 0.00023 -0.00051 -0.00029 -3.13834 D68 0.00011 0.00001 0.00049 -0.00120 -0.00071 -0.00060 D69 -0.00675 0.00001 -0.00020 0.00039 0.00019 -0.00657 D70 -3.14137 0.00000 0.00015 -0.00037 -0.00022 3.14159 D71 3.13826 -0.00001 -0.00046 0.00107 0.00061 3.13887 D72 0.00364 -0.00002 -0.00011 0.00031 0.00020 0.00384 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.118787 0.001800 NO RMS Displacement 0.030845 0.001200 NO Predicted change in Energy=-4.008361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024753 0.090131 0.015532 2 6 0 -0.022270 0.121447 1.497956 3 6 0 1.307528 0.090131 2.153106 4 6 0 1.405445 0.131882 3.498407 5 6 0 2.628449 0.112122 4.298125 6 6 0 2.519334 -0.070402 5.687860 7 6 0 3.654263 -0.113257 6.496068 8 6 0 4.921677 0.033778 5.929330 9 6 0 5.043838 0.226401 4.549559 10 6 0 3.911130 0.267569 3.741011 11 1 0 4.023263 0.437312 2.672956 12 1 0 6.027939 0.352002 4.104229 13 1 0 5.808851 0.003891 6.557171 14 1 0 3.549245 -0.257802 7.568537 15 1 0 1.531540 -0.185158 6.130792 16 1 0 0.462152 0.170577 4.044373 17 1 0 2.186409 0.025557 1.516529 18 8 0 -1.071562 0.175215 2.151946 19 6 0 -1.189412 0.131882 -0.664902 20 6 0 -1.368722 0.112122 -2.115122 21 6 0 -0.303609 0.267569 -3.021312 22 6 0 -0.530616 0.226401 -4.394355 23 6 0 -1.823153 0.033778 -4.892389 24 6 0 -2.890182 -0.113257 -4.004144 25 6 0 -2.664458 -0.070402 -2.629258 26 1 0 -3.497180 -0.185158 -1.937521 27 1 0 -3.899279 -0.257802 -4.382221 28 1 0 -1.996068 0.003891 -5.965404 29 1 0 0.302632 0.352002 -5.081719 30 1 0 0.704659 0.437312 -2.651567 31 1 0 -2.095036 0.170577 -0.058498 32 1 0 0.933850 0.025557 -0.493136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482756 0.000000 3 C 2.518769 1.482756 0.000000 4 C 3.765319 2.457699 1.349506 0.000000 5 C 5.037913 3.855820 2.519210 1.461396 0.000000 6 C 6.218798 4.904269 3.740151 2.464827 1.405911 7 C 7.454788 6.209115 4.940632 3.755429 2.435989 8 C 7.709951 6.639832 5.227343 4.275850 2.815291 9 C 6.801955 5.915129 4.440897 3.788372 2.431128 10 C 5.422347 4.530374 3.054778 2.521056 1.407057 11 H 4.854779 4.224540 2.786754 2.761817 2.166201 12 H 7.308974 6.591726 5.114463 4.667218 3.413454 13 H 8.765352 7.720845 6.298026 5.363059 3.902558 14 H 8.363157 7.053475 5.871392 4.616675 3.417646 15 H 6.316188 4.896070 3.993488 2.654405 2.156445 16 H 4.058954 2.592551 2.073167 1.090585 2.181891 17 H 2.673275 2.210838 1.087122 2.132851 2.817830 18 O 2.380611 1.237581 2.380611 2.819645 4.277867 19 C 1.349506 2.457699 3.765319 4.905755 6.261637 20 C 2.519210 3.855820 5.037913 6.261637 7.556924 21 C 3.054778 4.530374 5.422347 6.741366 7.886399 22 C 4.440897 5.915129 6.801955 8.127297 9.249430 23 C 5.227343 6.639832 7.709951 8.991047 10.212172 24 C 4.940632 6.209115 7.454788 8.648744 9.971647 25 C 3.740151 4.904269 6.218798 7.358893 8.719909 26 H 3.993488 4.896070 6.316188 7.327043 8.746141 27 H 5.871392 7.053475 8.363157 9.507694 10.867220 28 H 6.298026 7.720845 8.765352 10.057356 11.257793 29 H 5.114463 6.591726 7.308974 8.653509 9.666874 30 H 2.786754 4.224540 4.854779 6.197304 7.218375 31 H 2.073167 2.592551 4.058954 4.990635 6.426110 32 H 1.087122 2.210838 2.673275 4.020711 5.082847 6 7 8 9 10 6 C 0.000000 7 C 1.393951 0.000000 8 C 2.416695 1.396119 0.000000 9 C 2.785129 2.415612 1.398497 0.000000 10 C 2.416928 2.793089 2.421694 1.392291 0.000000 11 H 3.407231 3.880138 3.402052 2.146554 1.087257 12 H 3.872547 3.401720 2.157794 1.087451 2.149404 13 H 3.403254 2.158635 1.087269 2.159921 3.406116 14 H 2.152390 1.087250 2.157682 3.403306 3.880326 15 H 1.088620 2.155122 3.403167 3.873747 3.402714 16 H 2.644072 4.034965 4.843463 4.609791 3.463651 17 H 4.185696 5.193233 5.191779 4.171871 2.825164 18 O 5.045548 6.425577 7.085728 6.568812 5.230762 19 C 7.358893 8.648744 8.991047 8.127297 6.741366 20 C 8.719909 9.971647 10.212172 9.249430 7.886399 21 C 9.161490 10.314567 10.366883 9.269033 7.968252 22 C 10.537615 11.671756 11.676603 10.538887 9.269033 23 C 11.437208 12.638064 12.751562 11.676603 10.366883 24 C 11.099533 12.372720 12.638064 11.671756 10.314567 25 C 9.800314 11.099533 11.437208 10.537615 9.161490 26 H 9.713807 11.057745 11.524427 10.733154 9.345253 27 H 11.943209 13.244397 13.572854 12.648735 11.281197 28 H 12.497718 13.683138 13.760116 12.655997 11.365695 29 H 11.003455 12.062133 11.944875 10.735750 9.532521 30 H 8.549671 9.627176 9.569633 8.410064 7.153693 31 H 7.373677 8.723379 9.225348 8.497107 7.107721 32 H 6.381824 7.501259 7.559821 6.508541 5.181772 11 12 13 14 15 11 H 0.000000 12 H 2.464659 0.000000 13 H 4.296894 2.487188 0.000000 14 H 4.967352 4.303164 2.489411 0.000000 15 H 4.307294 4.961159 4.302665 2.478612 0.000000 16 H 3.825368 5.569064 5.910086 4.704613 2.371346 17 H 2.209275 4.643286 6.207303 6.210025 4.665263 18 O 5.128098 7.365159 8.171624 7.132939 4.768357 19 C 6.197304 8.653509 10.057356 9.507694 7.327043 20 C 7.218375 9.666874 11.257793 10.867220 8.746141 21 C 7.153693 9.532521 11.365695 11.281197 9.345253 22 C 8.410064 10.735750 12.655997 12.648735 10.733154 23 C 9.569633 11.944875 13.760116 13.572854 11.524427 24 C 9.627176 12.062133 13.683138 13.244397 11.057745 25 C 8.549671 11.003455 12.497718 11.943209 9.713807 26 H 8.843135 11.292439 12.601497 11.833111 9.507140 27 H 10.631340 13.074454 14.628279 14.081943 11.833111 28 H 10.537622 12.880349 14.755733 14.628279 12.601497 29 H 8.601475 10.824083 12.880349 13.074454 11.292439 30 H 6.274049 8.601475 10.537622 10.631340 8.843135 31 H 6.705637 9.129289 10.308554 9.498056 7.182334 32 H 4.442764 6.869648 8.571635 8.480044 6.654176 16 17 18 19 20 16 H 0.000000 17 H 3.063346 0.000000 18 O 2.435894 3.322729 0.000000 19 C 4.990635 4.020711 2.819645 0.000000 20 C 6.426110 5.082847 4.277867 1.461396 0.000000 21 C 7.107721 5.181772 5.230762 2.521056 1.407057 22 C 8.497107 6.508541 6.568812 3.788372 2.431128 23 C 9.225348 7.559821 7.085728 4.275850 2.815291 24 C 8.723379 7.501259 6.425577 3.755429 2.435989 25 C 7.373677 6.381824 5.045548 2.464827 1.405911 26 H 7.182334 6.654176 4.768357 2.654405 2.156445 27 H 9.498056 8.480044 7.132939 4.616675 3.417646 28 H 10.308554 8.571635 8.171624 5.363059 3.902558 29 H 9.129289 6.869648 7.365159 4.667218 3.413454 30 H 6.705637 4.442764 5.128098 2.761817 2.166201 31 H 4.834538 4.564265 2.435894 1.090585 2.181891 32 H 4.564265 2.368049 3.322729 2.132851 2.817830 21 22 23 24 25 21 C 0.000000 22 C 1.392291 0.000000 23 C 2.421694 1.398497 0.000000 24 C 2.793089 2.415612 1.396119 0.000000 25 C 2.416928 2.785129 2.416695 1.393951 0.000000 26 H 3.402714 3.873747 3.403167 2.155122 1.088620 27 H 3.880326 3.403306 2.157682 1.087250 2.152390 28 H 3.406116 2.159921 1.087269 2.158635 3.403254 29 H 2.149404 1.087451 2.157794 3.401720 3.872547 30 H 1.087257 2.146554 3.402052 3.880138 3.407231 31 H 3.463651 4.609791 4.843463 4.034965 2.644072 32 H 2.825164 4.171871 5.191779 5.193233 4.185696 26 27 28 29 30 26 H 0.000000 27 H 2.478612 0.000000 28 H 4.302665 2.489411 0.000000 29 H 4.961159 4.303164 2.487188 0.000000 30 H 4.307294 4.967352 4.296894 2.464659 0.000000 31 H 2.371346 4.704613 5.910086 5.569064 3.825368 32 H 4.665263 6.210025 6.207303 4.643286 2.209275 31 32 31 H 0.000000 32 H 3.063346 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.127080 -0.005663 1.259384 2 6 0 -0.906086 -0.080935 0.000000 3 6 0 -0.127080 -0.005663 -1.259384 4 6 0 -0.752222 -0.082715 -2.452877 5 6 0 -0.139399 -0.028384 -3.778462 6 6 0 -0.976049 0.107275 -4.900157 7 6 0 -0.443636 0.180206 -6.186360 8 6 0 0.937831 0.110800 -6.375781 9 6 0 1.780840 -0.034615 -5.269443 10 6 0 1.250395 -0.105745 -3.984126 11 1 0 1.919002 -0.238074 -3.137024 12 1 0 2.856931 -0.099764 -5.412042 13 1 0 1.356298 0.164320 -7.377866 14 1 0 -1.107129 0.287584 -7.040972 15 1 0 -2.053391 0.161491 -4.753570 16 1 0 -1.837635 -0.182648 -2.417269 17 1 0 0.950154 0.119728 -1.184025 18 8 0 -2.137514 -0.204195 0.000000 19 6 0 -0.752222 -0.082715 2.452877 20 6 0 -0.139399 -0.028384 3.778462 21 6 0 1.250395 -0.105745 3.984126 22 6 0 1.780840 -0.034615 5.269443 23 6 0 0.937831 0.110800 6.375781 24 6 0 -0.443636 0.180206 6.186360 25 6 0 -0.976049 0.107275 4.900157 26 1 0 -2.053391 0.161491 4.753570 27 1 0 -1.107129 0.287584 7.040972 28 1 0 1.356298 0.164320 7.377866 29 1 0 2.856931 -0.099764 5.412042 30 1 0 1.919002 -0.238074 3.137024 31 1 0 -1.837635 -0.182648 2.417269 32 1 0 0.950154 0.119728 1.184025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6308563 0.1149997 0.1075652 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1047.9919937809 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.21D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000150 Ang= 0.02 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755776116 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715105428 words. Actual scratch disk usage= 696144020 words. GetIJB would need an additional 58455481 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1171753629D+00 E2= -0.3116443204D+00 alpha-beta T2 = 0.6107420769D+00 E2= -0.1694353368D+01 beta-beta T2 = 0.1171753629D+00 E2= -0.3116443204D+00 ANorm= 0.1358341931D+01 E2 = -0.2317642009D+01 EUMP2 = -0.72907341812451D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=1.00D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.78D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.17D-04 Max=9.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.87D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-05 Max=2.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=4.71D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.85D-06 Max=6.95D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.29D-07 Max=2.73D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-07 Max=7.36D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.32D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-09 Max=3.00D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.91D-10 Max=1.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.94D-10 Max=4.90D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.64D-11 Max=1.95D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.65D-11 Max=3.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000151799 -0.000298127 0.000250329 2 6 0.000679744 0.000433714 -0.000423663 3 6 -0.000157881 -0.000298127 -0.000246538 4 6 0.000088165 0.000122297 0.000321307 5 6 0.000053333 -0.000146135 -0.000044987 6 6 -0.000026027 -0.000115043 -0.000018810 7 6 0.000014684 0.000113275 -0.000026220 8 6 0.000002434 -0.000075266 0.000077215 9 6 -0.000011127 -0.000003308 -0.000029067 10 6 0.000022033 0.000111884 0.000099114 11 1 0.000016280 0.000081889 -0.000165948 12 1 0.000036938 -0.000015478 -0.000029381 13 1 0.000016520 0.000033690 0.000022325 14 1 0.000006887 -0.000057088 0.000078709 15 1 -0.000022787 0.000019913 0.000014797 16 1 -0.000408771 0.000090940 0.000288202 17 1 0.000572123 -0.000046903 -0.000432875 18 8 -0.001054607 -0.000066793 0.000657303 19 6 -0.000249632 0.000122297 -0.000220670 20 6 0.000063879 -0.000146135 -0.000028067 21 6 -0.000079278 0.000111884 -0.000063434 22 6 0.000021195 -0.000003308 0.000022792 23 6 -0.000068250 -0.000075266 -0.000036194 24 6 0.000030007 0.000113275 -0.000001634 25 6 0.000005424 -0.000115043 0.000031651 26 1 -0.000023321 0.000019913 0.000013940 27 1 -0.000067630 -0.000057088 -0.000040850 28 1 -0.000012767 0.000033690 -0.000024665 29 1 0.000042647 -0.000015478 -0.000020222 30 1 0.000156156 0.000081889 0.000058475 31 1 -0.000438782 0.000090940 0.000240051 32 1 0.000640614 -0.000046903 -0.000322985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054607 RMS 0.000223804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238601 RMS 0.000168674 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.00D-05 DEPred=-4.01D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 2.5227D-01 1.7585D-01 Trust test= 1.25D+00 RLast= 5.86D-02 DXMaxT set to 1.76D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00231 0.00977 0.01131 0.01272 0.01772 Eigenvalues --- 0.01786 0.01854 0.01862 0.01971 0.01994 Eigenvalues --- 0.02010 0.02016 0.02068 0.02071 0.02084 Eigenvalues --- 0.02087 0.02112 0.02118 0.02122 0.02129 Eigenvalues --- 0.02133 0.02133 0.02149 0.02150 0.02153 Eigenvalues --- 0.02182 0.02674 0.02680 0.04476 0.15923 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16211 0.21679 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22014 Eigenvalues --- 0.22656 0.23470 0.23476 0.24975 0.25000 Eigenvalues --- 0.25000 0.25040 0.33996 0.34040 0.34107 Eigenvalues --- 0.34108 0.34114 0.34854 0.34892 0.34947 Eigenvalues --- 0.34947 0.35002 0.35010 0.35049 0.35051 Eigenvalues --- 0.35103 0.35103 0.36702 0.36746 0.37729 Eigenvalues --- 0.41194 0.41202 0.41676 0.41688 0.44916 Eigenvalues --- 0.44943 0.45259 0.45373 0.46188 0.46199 Eigenvalues --- 0.46749 0.46760 0.53905 0.56083 0.93034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.14352528D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02990 -0.47210 -0.55779 Iteration 1 RMS(Cart)= 0.06401679 RMS(Int)= 0.00070592 Iteration 2 RMS(Cart)= 0.00220914 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 ClnCor: largest displacement from symmetrization is 6.62D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80200 0.00015 -0.00004 0.00044 0.00041 2.80241 R2 2.55020 0.00058 -0.00021 0.00050 0.00029 2.55049 R3 2.05436 0.00072 -0.00056 0.00163 0.00107 2.05543 R4 2.80200 0.00015 -0.00004 0.00044 0.00041 2.80241 R5 2.33869 0.00124 -0.00168 0.00137 -0.00030 2.33838 R6 2.55020 0.00058 -0.00021 0.00050 0.00029 2.55049 R7 2.05436 0.00072 -0.00056 0.00163 0.00107 2.05543 R8 2.76164 0.00008 0.00038 0.00030 0.00068 2.76232 R9 2.06091 0.00050 -0.00031 0.00106 0.00076 2.06166 R10 2.65679 0.00005 -0.00011 -0.00005 -0.00016 2.65663 R11 2.65895 0.00008 -0.00018 0.00013 -0.00005 2.65890 R12 2.63419 0.00006 -0.00006 0.00015 0.00009 2.63427 R13 2.05719 0.00002 -0.00005 0.00008 0.00003 2.05722 R14 2.63828 0.00002 0.00011 0.00005 0.00017 2.63845 R15 2.05460 0.00008 -0.00009 0.00018 0.00009 2.05470 R16 2.64278 0.00010 -0.00009 0.00005 -0.00004 2.64274 R17 2.05464 0.00003 -0.00003 0.00008 0.00005 2.05469 R18 2.63105 0.00005 0.00013 0.00014 0.00027 2.63132 R19 2.05498 0.00004 -0.00008 0.00011 0.00003 2.05502 R20 2.05462 0.00018 -0.00024 0.00043 0.00019 2.05481 R21 2.76164 0.00008 0.00038 0.00030 0.00068 2.76232 R22 2.06091 0.00050 -0.00031 0.00106 0.00076 2.06166 R23 2.65895 0.00008 -0.00018 0.00013 -0.00005 2.65890 R24 2.65679 0.00005 -0.00011 -0.00005 -0.00016 2.65663 R25 2.63105 0.00005 0.00013 0.00014 0.00027 2.63132 R26 2.05462 0.00018 -0.00024 0.00043 0.00019 2.05481 R27 2.64278 0.00010 -0.00009 0.00005 -0.00004 2.64274 R28 2.05498 0.00004 -0.00008 0.00011 0.00003 2.05502 R29 2.63828 0.00002 0.00011 0.00005 0.00017 2.63845 R30 2.05464 0.00003 -0.00003 0.00008 0.00005 2.05469 R31 2.63419 0.00006 -0.00006 0.00015 0.00009 2.63427 R32 2.05460 0.00008 -0.00009 0.00018 0.00009 2.05470 R33 2.05719 0.00002 -0.00005 0.00008 0.00003 2.05722 A1 2.10005 -0.00026 0.00146 -0.00102 0.00043 2.10048 A2 2.05734 0.00012 -0.00026 0.00094 0.00067 2.05802 A3 2.12576 0.00015 -0.00123 0.00006 -0.00118 2.12459 A4 2.02952 -0.00008 -0.00056 -0.00022 -0.00085 2.02867 A5 2.12683 0.00004 0.00038 0.00012 0.00042 2.12725 A6 2.12683 0.00004 0.00038 0.00012 0.00042 2.12725 A7 2.10005 -0.00026 0.00146 -0.00102 0.00043 2.10048 A8 2.05734 0.00012 -0.00026 0.00094 0.00067 2.05802 A9 2.12576 0.00015 -0.00123 0.00006 -0.00118 2.12459 A10 2.22160 -0.00014 -0.00123 -0.00131 -0.00254 2.21906 A11 2.02350 0.00011 0.00164 0.00062 0.00227 2.02576 A12 2.03798 0.00002 -0.00039 0.00064 0.00025 2.03823 A13 2.06887 -0.00003 0.00073 0.00013 0.00086 2.06973 A14 2.14687 0.00002 -0.00117 -0.00023 -0.00140 2.14547 A15 2.06744 0.00000 0.00044 0.00010 0.00054 2.06798 A16 2.11055 0.00001 -0.00031 -0.00011 -0.00042 2.11013 A17 2.07865 0.00000 0.00032 0.00003 0.00035 2.07900 A18 2.09397 -0.00001 -0.00001 0.00008 0.00007 2.09404 A19 2.09500 0.00000 -0.00004 0.00010 0.00006 2.09506 A20 2.09135 0.00001 0.00001 0.00008 0.00009 2.09144 A21 2.09683 -0.00001 0.00003 -0.00018 -0.00015 2.09668 A22 2.08783 -0.00001 0.00028 -0.00004 0.00023 2.08807 A23 2.09837 0.00000 -0.00041 0.00002 -0.00039 2.09798 A24 2.09697 0.00001 0.00013 0.00001 0.00014 2.09711 A25 2.10129 0.00001 -0.00026 0.00000 -0.00025 2.10104 A26 2.09323 0.00000 0.00014 -0.00001 0.00013 2.09336 A27 2.08863 -0.00002 0.00012 0.00001 0.00013 2.08876 A28 2.10417 -0.00003 -0.00011 -0.00006 -0.00017 2.10400 A29 2.09464 0.00001 -0.00048 -0.00024 -0.00073 2.09391 A30 2.08425 0.00001 0.00053 0.00027 0.00078 2.08503 A31 2.22160 -0.00014 -0.00123 -0.00131 -0.00254 2.21906 A32 2.02350 0.00011 0.00164 0.00062 0.00227 2.02576 A33 2.03798 0.00002 -0.00039 0.00064 0.00025 2.03823 A34 2.14687 0.00002 -0.00117 -0.00023 -0.00140 2.14547 A35 2.06887 -0.00003 0.00073 0.00013 0.00086 2.06973 A36 2.06744 0.00000 0.00044 0.00010 0.00054 2.06798 A37 2.10417 -0.00003 -0.00011 -0.00006 -0.00017 2.10400 A38 2.09464 0.00001 -0.00048 -0.00024 -0.00073 2.09391 A39 2.08425 0.00001 0.00053 0.00027 0.00078 2.08503 A40 2.10129 0.00001 -0.00026 0.00000 -0.00025 2.10104 A41 2.08863 -0.00002 0.00012 0.00001 0.00013 2.08876 A42 2.09323 0.00000 0.00014 -0.00001 0.00013 2.09336 A43 2.08783 -0.00001 0.00028 -0.00004 0.00023 2.08807 A44 2.09697 0.00001 0.00013 0.00001 0.00014 2.09711 A45 2.09837 0.00000 -0.00041 0.00002 -0.00039 2.09798 A46 2.09500 0.00000 -0.00004 0.00010 0.00006 2.09506 A47 2.09683 -0.00001 0.00003 -0.00018 -0.00015 2.09668 A48 2.09135 0.00001 0.00001 0.00008 0.00009 2.09144 A49 2.11055 0.00001 -0.00031 -0.00011 -0.00042 2.11013 A50 2.07865 0.00000 0.00032 0.00003 0.00035 2.07900 A51 2.09397 -0.00001 -0.00001 0.00008 0.00007 2.09404 D1 -3.12737 -0.00011 -0.02388 -0.01323 -0.03711 3.11871 D2 0.01018 0.00006 -0.01616 -0.01079 -0.02695 -0.01677 D3 0.02207 -0.00011 -0.01890 -0.01083 -0.02972 -0.00766 D4 -3.12357 0.00006 -0.01118 -0.00839 -0.01957 3.14005 D5 3.13958 -0.00001 0.00127 0.00164 0.00291 -3.14069 D6 -0.01818 -0.00004 0.00322 -0.00252 0.00070 -0.01748 D7 -0.01017 -0.00001 -0.00391 -0.00085 -0.00475 -0.01492 D8 3.11526 -0.00005 -0.00196 -0.00501 -0.00697 3.10830 D9 3.12737 0.00011 0.02388 0.01323 0.03711 -3.11871 D10 -0.02207 0.00011 0.01890 0.01083 0.02972 0.00766 D11 -0.01018 -0.00006 0.01616 0.01079 0.02695 0.01677 D12 3.12357 -0.00006 0.01118 0.00839 0.01957 -3.14005 D13 -3.13958 0.00001 -0.00127 -0.00164 -0.00291 3.14069 D14 0.01818 0.00004 -0.00322 0.00252 -0.00070 0.01748 D15 0.01017 0.00001 0.00391 0.00085 0.00475 0.01492 D16 -3.11526 0.00005 0.00196 0.00501 0.00697 -3.10830 D17 -2.95148 0.00014 0.01770 0.02513 0.04283 -2.90865 D18 0.19021 0.00016 0.01491 0.02556 0.04048 0.23068 D19 0.17384 0.00010 0.01968 0.02094 0.04062 0.21446 D20 -2.96767 0.00012 0.01689 0.02137 0.03827 -2.92940 D21 3.12819 0.00001 -0.00243 -0.00036 -0.00280 3.12540 D22 -0.00689 0.00000 -0.00317 -0.00084 -0.00402 -0.01091 D23 -0.01349 -0.00001 0.00023 -0.00078 -0.00055 -0.01404 D24 3.13461 -0.00002 -0.00052 -0.00126 -0.00177 3.13284 D25 -3.12978 0.00001 0.00190 0.00101 0.00291 -3.12687 D26 0.02892 0.00001 0.00654 0.00310 0.00963 0.03855 D27 0.01190 0.00003 -0.00088 0.00144 0.00056 0.01246 D28 -3.11258 0.00004 0.00375 0.00353 0.00728 -3.10530 D29 0.00657 -0.00001 -0.00038 -0.00076 -0.00115 0.00542 D30 -3.13887 0.00002 -0.00107 0.00100 -0.00006 -3.13894 D31 -3.14159 0.00000 0.00037 -0.00028 0.00009 -3.14150 D32 -0.00384 0.00003 -0.00031 0.00148 0.00117 -0.00267 D33 0.00218 0.00002 0.00117 0.00165 0.00282 0.00500 D34 3.13834 0.00000 0.00051 -0.00016 0.00035 3.13869 D35 -3.13555 -0.00001 0.00186 -0.00012 0.00174 -3.13382 D36 0.00060 -0.00003 0.00120 -0.00193 -0.00074 -0.00013 D37 -0.00372 0.00000 -0.00184 -0.00099 -0.00282 -0.00654 D38 3.13033 -0.00001 -0.00126 -0.00107 -0.00234 3.12800 D39 -3.13988 0.00002 -0.00117 0.00082 -0.00035 -3.14023 D40 -0.00583 0.00001 -0.00060 0.00074 0.00014 -0.00569 D41 -0.00345 -0.00002 0.00170 -0.00057 0.00113 -0.00232 D42 3.12113 -0.00003 -0.00291 -0.00266 -0.00557 3.11556 D43 -3.13753 -0.00001 0.00113 -0.00049 0.00064 -3.13688 D44 -0.01295 -0.00002 -0.00348 -0.00257 -0.00605 -0.01900 D45 -0.19021 -0.00016 -0.01491 -0.02556 -0.04048 -0.23068 D46 2.95148 -0.00014 -0.01770 -0.02513 -0.04283 2.90865 D47 2.96767 -0.00012 -0.01689 -0.02137 -0.03827 2.92940 D48 -0.17384 -0.00010 -0.01968 -0.02094 -0.04062 -0.21446 D49 3.12978 -0.00001 -0.00190 -0.00101 -0.00291 3.12687 D50 -0.02892 -0.00001 -0.00654 -0.00310 -0.00963 -0.03855 D51 -0.01190 -0.00003 0.00088 -0.00144 -0.00056 -0.01246 D52 3.11258 -0.00004 -0.00375 -0.00353 -0.00728 3.10530 D53 -3.12819 -0.00001 0.00243 0.00036 0.00280 -3.12540 D54 0.00689 0.00000 0.00317 0.00084 0.00402 0.01091 D55 0.01349 0.00001 -0.00023 0.00078 0.00055 0.01404 D56 -3.13461 0.00002 0.00052 0.00126 0.00177 -3.13284 D57 0.00345 0.00002 -0.00170 0.00057 -0.00113 0.00232 D58 3.13753 0.00001 -0.00113 0.00049 -0.00064 3.13688 D59 -3.12113 0.00003 0.00291 0.00266 0.00557 -3.11556 D60 0.01295 0.00002 0.00348 0.00257 0.00605 0.01900 D61 0.00372 0.00000 0.00184 0.00099 0.00282 0.00654 D62 3.13988 -0.00002 0.00117 -0.00082 0.00035 3.14023 D63 -3.13033 0.00001 0.00126 0.00107 0.00234 -3.12800 D64 0.00583 -0.00001 0.00060 -0.00074 -0.00014 0.00569 D65 -0.00218 -0.00002 -0.00117 -0.00165 -0.00282 -0.00500 D66 3.13555 0.00001 -0.00186 0.00012 -0.00174 3.13382 D67 -3.13834 0.00000 -0.00051 0.00016 -0.00035 -3.13869 D68 -0.00060 0.00003 -0.00120 0.00193 0.00074 0.00013 D69 -0.00657 0.00001 0.00038 0.00076 0.00115 -0.00542 D70 3.14159 0.00000 -0.00037 0.00028 -0.00009 3.14150 D71 3.13887 -0.00002 0.00107 -0.00100 0.00006 3.13894 D72 0.00384 -0.00003 0.00031 -0.00148 -0.00117 0.00267 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.288716 0.001800 NO RMS Displacement 0.064170 0.001200 NO Predicted change in Energy=-2.684526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028813 0.158246 0.018240 2 6 0 -0.024962 0.226526 1.499633 3 6 0 1.303309 0.158246 2.155558 4 6 0 1.401537 0.186488 3.501344 5 6 0 2.625444 0.127466 4.298403 6 6 0 2.518099 -0.115702 5.678872 7 6 0 3.654784 -0.200858 6.481321 8 6 0 4.921827 -0.037643 5.917975 9 6 0 5.042028 0.217113 4.548163 10 6 0 3.907512 0.300615 3.745184 11 1 0 4.016773 0.523480 2.686534 12 1 0 6.025784 0.357646 4.106507 13 1 0 5.810116 -0.100835 6.541802 14 1 0 3.551649 -0.392020 7.546704 15 1 0 1.530636 -0.243030 6.119132 16 1 0 0.460086 0.243718 4.049654 17 1 0 2.181393 0.070990 1.519620 18 8 0 -1.071571 0.327997 2.151952 19 6 0 -1.193770 0.186488 -0.662687 20 6 0 -1.370295 0.127466 -2.112546 21 6 0 -0.308949 0.300615 -3.019902 22 6 0 -0.530160 0.217113 -4.392115 23 6 0 -1.812893 -0.037643 -4.887523 24 6 0 -2.876713 -0.200858 -3.998116 25 6 0 -2.656933 -0.115702 -2.624190 26 1 0 -3.487110 -0.243030 -1.931574 27 1 0 -3.878618 -0.392020 -4.374763 28 1 0 -1.981713 -0.100835 -5.959772 29 1 0 0.299638 0.357646 -5.080788 30 1 0 0.689610 0.523480 -2.651720 31 1 0 -2.100687 0.243718 -0.058969 32 1 0 0.928866 0.070990 -0.489993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482971 0.000000 3 C 2.518467 1.482971 0.000000 4 C 3.765462 2.458322 1.349661 0.000000 5 C 5.036449 3.855849 2.518089 1.461758 0.000000 6 C 6.213257 4.904112 3.736911 2.465697 1.405827 7 C 7.447768 6.208091 4.936660 3.755985 2.435666 8 C 7.704160 6.637940 5.223775 4.275837 2.814898 9 C 6.799786 5.913375 4.439149 3.788132 2.431110 10 C 5.422641 4.529055 3.054350 2.520396 1.407029 11 H 4.860036 4.222858 2.788946 2.759880 2.165813 12 H 7.308340 6.589727 5.113485 4.666817 3.413520 13 H 8.758829 7.718729 6.294249 5.363070 3.902192 14 H 8.354655 7.052787 5.867050 4.617639 3.417481 15 H 6.309817 4.896952 3.990316 2.655931 2.156600 16 H 4.061850 2.595799 2.075073 1.090985 2.182696 17 H 2.673343 2.211921 1.087688 2.132779 2.814606 18 O 2.380942 1.237420 2.380942 2.820842 4.279648 19 C 1.349661 2.458322 3.765462 4.906605 6.261173 20 C 2.518089 3.855849 5.036449 6.261173 7.554217 21 C 3.054350 4.529055 5.422641 6.742806 7.886585 22 C 4.439149 5.913375 6.799786 8.126443 9.246133 23 C 5.223775 6.637940 7.704160 8.986427 10.203300 24 C 4.936660 6.208091 7.447768 8.642648 9.960610 25 C 3.736911 4.904112 6.213257 7.354227 8.711196 26 H 3.990316 4.896952 6.309817 7.321198 8.735742 27 H 5.867050 7.052787 8.354655 9.499882 10.853409 28 H 6.294249 7.718729 8.758829 10.051947 11.247585 29 H 5.113485 6.589727 7.308340 8.654275 9.666002 30 H 2.788946 4.222858 4.860036 6.203273 7.225544 31 H 2.075073 2.595799 4.061850 4.994464 6.429348 32 H 1.087688 2.211921 2.673343 4.020887 5.080384 6 7 8 9 10 6 C 0.000000 7 C 1.393997 0.000000 8 C 2.416851 1.396207 0.000000 9 C 2.785585 2.415832 1.398476 0.000000 10 C 2.417217 2.793169 2.421627 1.392435 0.000000 11 H 3.407149 3.880220 3.402381 2.147248 1.087358 12 H 3.873015 3.401957 2.157868 1.087467 2.149624 13 H 3.403270 2.158500 1.087296 2.160011 3.406192 14 H 2.152527 1.087299 2.157713 3.403457 3.880455 15 H 1.088634 2.155217 3.403354 3.874216 3.403046 16 H 2.649331 4.039399 4.845299 4.609058 3.461313 17 H 4.177033 5.182978 5.183369 4.168532 2.825836 18 O 5.051908 6.431295 7.087838 6.567360 5.227849 19 C 7.354227 8.642648 8.986427 8.126443 6.742806 20 C 8.711196 9.960610 10.203300 9.246133 7.886585 21 C 9.156101 10.307079 10.361519 9.269063 7.971507 22 C 10.527460 11.658476 11.665634 10.534603 9.269063 23 C 11.419820 12.616368 12.732448 11.665634 10.361519 24 C 11.079501 12.348241 12.616368 11.658476 10.307079 25 C 9.783752 11.079501 11.419820 10.527460 9.156101 26 H 9.695238 11.035634 11.505122 10.721237 9.338178 27 H 11.919309 13.215265 13.546729 12.632007 11.271074 28 H 12.478244 13.658729 13.738404 12.643209 11.359151 29 H 10.996178 12.052025 11.937072 10.734371 9.535082 30 H 8.552818 9.629608 9.574247 8.418772 7.164143 31 H 7.374631 8.723444 9.225981 8.499691 7.111488 32 H 6.373022 7.490244 7.551000 6.505573 5.182836 11 12 13 14 15 11 H 0.000000 12 H 2.465756 0.000000 13 H 4.297551 2.487444 0.000000 14 H 4.967467 4.303289 2.489034 0.000000 15 H 4.307104 4.961635 4.302653 2.478840 0.000000 16 H 3.819212 5.567154 5.912051 4.710762 2.380282 17 H 2.221498 4.642575 6.198345 6.198203 4.655922 18 O 5.120082 7.361632 8.173880 7.141144 4.778711 19 C 6.203273 8.654275 10.051947 9.499882 7.321198 20 C 7.225544 9.666002 11.247585 10.853409 8.735742 21 C 7.164143 9.535082 11.359151 11.271074 9.338178 22 C 8.418772 10.734371 12.643209 12.632007 10.721237 23 C 9.574247 11.937072 13.738404 13.546729 11.505122 24 C 9.629608 12.052025 13.658729 13.215265 11.035634 25 C 8.552818 10.996178 12.478244 11.919309 9.695238 26 H 8.844361 11.283368 12.580014 11.806950 9.486393 27 H 10.631898 13.061054 14.598896 14.047428 11.806950 28 H 10.541831 12.870905 14.730987 14.598896 12.580014 29 H 8.612543 10.825671 12.870905 13.061054 11.283368 30 H 6.290228 8.612543 10.541831 10.631898 8.844361 31 H 6.711137 9.132562 10.308720 9.497332 7.182782 32 H 4.453116 6.869393 8.561675 8.466514 6.643890 16 17 18 19 20 16 H 0.000000 17 H 3.064932 0.000000 18 O 2.440154 3.323804 0.000000 19 C 4.994464 4.020887 2.820842 0.000000 20 C 6.429348 5.080384 4.279648 1.461758 0.000000 21 C 7.111488 5.182836 5.227849 2.520396 1.407029 22 C 8.499691 6.505573 6.567360 3.788132 2.431110 23 C 9.225981 7.551000 7.087838 4.275837 2.814898 24 C 8.723444 7.490244 6.431295 3.755985 2.435666 25 C 7.374631 6.373022 5.051908 2.465697 1.405827 26 H 7.182782 6.643890 4.778711 2.655931 2.156600 27 H 9.497332 8.466514 7.141144 4.617639 3.417481 28 H 10.308720 8.561675 8.173880 5.363070 3.902192 29 H 9.132562 6.869393 7.361632 4.666817 3.413520 30 H 6.711137 4.453116 5.120082 2.759880 2.165813 31 H 4.841316 4.567054 2.440154 1.090985 2.182696 32 H 4.567054 2.367988 3.323804 2.132779 2.814606 21 22 23 24 25 21 C 0.000000 22 C 1.392435 0.000000 23 C 2.421627 1.398476 0.000000 24 C 2.793169 2.415832 1.396207 0.000000 25 C 2.417217 2.785585 2.416851 1.393997 0.000000 26 H 3.403046 3.874216 3.403354 2.155217 1.088634 27 H 3.880455 3.403457 2.157713 1.087299 2.152527 28 H 3.406192 2.160011 1.087296 2.158500 3.403270 29 H 2.149624 1.087467 2.157868 3.401957 3.873015 30 H 1.087358 2.147248 3.402381 3.880220 3.407149 31 H 3.461313 4.609058 4.845299 4.039399 2.649331 32 H 2.825836 4.168532 5.183369 5.182978 4.177033 26 27 28 29 30 26 H 0.000000 27 H 2.478840 0.000000 28 H 4.302653 2.489034 0.000000 29 H 4.961635 4.303289 2.487444 0.000000 30 H 4.307104 4.967467 4.297551 2.465756 0.000000 31 H 2.380282 4.710762 5.912051 5.567154 3.819212 32 H 4.655922 6.198203 6.198345 4.642575 2.221498 31 32 31 H 0.000000 32 H 3.064932 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.129549 -0.062349 1.259234 2 6 0 -0.906545 -0.161394 0.000000 3 6 0 -0.129549 -0.062349 -1.259234 4 6 0 -0.756423 -0.115390 -2.453302 5 6 0 -0.142155 -0.032043 -3.777108 6 6 0 -0.972404 0.178498 -4.891876 7 6 0 -0.435980 0.284924 -6.174120 8 6 0 0.942658 0.176073 -6.366224 9 6 0 1.778635 -0.045839 -5.267301 10 6 0 1.244265 -0.150527 -3.985753 11 1 0 1.905247 -0.347441 -3.145114 12 1 0 2.851834 -0.144063 -5.412835 13 1 0 1.363718 0.255957 -7.365493 14 1 0 -1.094073 0.450223 -7.023714 15 1 0 -2.047487 0.263432 -4.743196 16 1 0 -1.842307 -0.215586 -2.420658 17 1 0 0.947729 0.067556 -1.183994 18 8 0 -2.134828 -0.311493 0.000000 19 6 0 -0.756423 -0.115390 2.453302 20 6 0 -0.142155 -0.032043 3.777108 21 6 0 1.244265 -0.150527 3.985753 22 6 0 1.778635 -0.045839 5.267301 23 6 0 0.942658 0.176073 6.366224 24 6 0 -0.435980 0.284924 6.174120 25 6 0 -0.972404 0.178498 4.891876 26 1 0 -2.047487 0.263432 4.743196 27 1 0 -1.094073 0.450223 7.023714 28 1 0 1.363718 0.255957 7.365493 29 1 0 2.851834 -0.144063 5.412835 30 1 0 1.905247 -0.347441 3.145114 31 1 0 -1.842307 -0.215586 2.420658 32 1 0 0.947729 0.067556 1.183994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6127609 0.1151441 0.1078104 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.0520537233 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.22D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000414 Ang= 0.05 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755687004 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715105428 words. Actual scratch disk usage= 696144020 words. GetIJB would need an additional 58455481 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1171849786D+00 E2= -0.3116540610D+00 alpha-beta T2 = 0.6108371947D+00 E2= -0.1694464045D+01 beta-beta T2 = 0.1171849786D+00 E2= -0.3116540610D+00 ANorm= 0.1358384022D+01 E2 = -0.2317772167D+01 EUMP2 = -0.72907345917122D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.16D-04 Max=9.17D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.84D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.49D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.64D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.85D-06 Max=6.97D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.27D-07 Max=2.73D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-07 Max=7.35D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.68D-08 Max=5.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.31D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-09 Max=3.00D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.91D-10 Max=1.26D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.93D-10 Max=4.85D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.63D-11 Max=1.95D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.67D-11 Max=4.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000113275 -0.000170992 0.000099828 2 6 0.001024763 -0.000123292 -0.000638702 3 6 -0.000039733 -0.000170992 -0.000145665 4 6 0.000073485 0.000269500 0.000457847 5 6 -0.000021515 -0.000255598 -0.000229160 6 6 0.000013320 -0.000036762 0.000042943 7 6 -0.000003266 0.000076012 -0.000049083 8 6 0.000007797 -0.000070380 0.000090083 9 6 -0.000048524 -0.000066755 -0.000026536 10 6 -0.000000854 0.000249871 0.000128350 11 1 -0.000011769 -0.000002880 -0.000144840 12 1 0.000023657 0.000000232 -0.000020009 13 1 0.000017935 0.000063063 -0.000004574 14 1 0.000003570 -0.000069408 0.000039381 15 1 -0.000015977 0.000002411 0.000000344 16 1 -0.000227703 0.000098137 0.000018060 17 1 0.000285416 -0.000050111 -0.000184930 18 8 -0.001130144 0.000050610 0.000704382 19 6 -0.000378680 0.000269500 -0.000267629 20 6 0.000196259 -0.000255598 0.000120247 21 6 -0.000115607 0.000249871 -0.000055764 22 6 0.000002452 -0.000066755 0.000055251 23 6 -0.000077441 -0.000070380 -0.000046676 24 6 0.000042627 0.000076012 0.000024551 25 6 -0.000032687 -0.000036762 -0.000030872 26 1 -0.000007346 0.000002411 0.000014192 27 1 -0.000033783 -0.000069408 -0.000020550 28 1 0.000012006 0.000063063 -0.000014087 29 1 0.000028383 0.000000232 -0.000012426 30 1 0.000124851 -0.000002880 0.000074360 31 1 -0.000116504 0.000098137 0.000196473 32 1 0.000291736 -0.000050111 -0.000174790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130144 RMS 0.000223921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331348 RMS 0.000138227 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.10D-05 DEPred=-2.68D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.9574D-01 4.3138D-01 Trust test= 1.53D+00 RLast= 1.44D-01 DXMaxT set to 2.96D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00977 0.01270 0.01272 0.01772 Eigenvalues --- 0.01795 0.01861 0.01906 0.01972 0.01993 Eigenvalues --- 0.02010 0.02029 0.02072 0.02073 0.02088 Eigenvalues --- 0.02099 0.02112 0.02122 0.02122 0.02132 Eigenvalues --- 0.02133 0.02134 0.02150 0.02153 0.02153 Eigenvalues --- 0.02269 0.02680 0.02680 0.04468 0.15910 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16683 0.21656 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22026 Eigenvalues --- 0.22787 0.23470 0.23500 0.24958 0.25000 Eigenvalues --- 0.25000 0.25457 0.33996 0.34052 0.34107 Eigenvalues --- 0.34114 0.34119 0.34880 0.34892 0.34947 Eigenvalues --- 0.34948 0.34999 0.35010 0.35050 0.35051 Eigenvalues --- 0.35103 0.35103 0.35902 0.36746 0.37001 Eigenvalues --- 0.41189 0.41192 0.41678 0.41692 0.44916 Eigenvalues --- 0.44979 0.45259 0.45335 0.46188 0.46191 Eigenvalues --- 0.46749 0.46752 0.53905 0.55686 0.93878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41412157D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88456 -1.21103 0.21419 0.11228 Iteration 1 RMS(Cart)= 0.05957634 RMS(Int)= 0.00067499 Iteration 2 RMS(Cart)= 0.00205406 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 ClnCor: largest displacement from symmetrization is 2.80D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80241 0.00004 0.00037 -0.00016 0.00021 2.80262 R2 2.55049 0.00029 0.00034 0.00001 0.00034 2.55083 R3 2.05543 0.00034 0.00113 -0.00026 0.00087 2.05630 R4 2.80241 0.00004 0.00037 -0.00016 0.00021 2.80262 R5 2.33838 0.00133 0.00020 0.00031 0.00050 2.33889 R6 2.55049 0.00029 0.00034 0.00001 0.00034 2.55083 R7 2.05543 0.00034 0.00113 -0.00026 0.00087 2.05630 R8 2.76232 -0.00012 0.00050 -0.00043 0.00007 2.76239 R9 2.06166 0.00021 0.00077 -0.00025 0.00052 2.06218 R10 2.65663 0.00006 -0.00011 0.00005 -0.00006 2.65657 R11 2.65890 -0.00001 0.00001 -0.00032 -0.00031 2.65859 R12 2.63427 0.00002 0.00009 -0.00007 0.00003 2.63430 R13 2.05722 0.00001 0.00004 -0.00002 0.00002 2.05724 R14 2.63845 0.00001 0.00012 0.00010 0.00022 2.63866 R15 2.05470 0.00005 0.00011 0.00000 0.00011 2.05481 R16 2.64274 0.00007 0.00000 0.00002 0.00001 2.64275 R17 2.05469 0.00001 0.00005 -0.00003 0.00002 2.05471 R18 2.63132 0.00000 0.00021 0.00002 0.00023 2.63155 R19 2.05502 0.00003 0.00005 -0.00001 0.00004 2.05506 R20 2.05481 0.00014 0.00024 0.00013 0.00037 2.05517 R21 2.76232 -0.00012 0.00050 -0.00043 0.00007 2.76239 R22 2.06166 0.00021 0.00077 -0.00025 0.00052 2.06218 R23 2.65890 -0.00001 0.00001 -0.00032 -0.00031 2.65859 R24 2.65663 0.00006 -0.00011 0.00005 -0.00006 2.65657 R25 2.63132 0.00000 0.00021 0.00002 0.00023 2.63155 R26 2.05481 0.00014 0.00024 0.00013 0.00037 2.05517 R27 2.64274 0.00007 0.00000 0.00002 0.00001 2.64275 R28 2.05502 0.00003 0.00005 -0.00001 0.00004 2.05506 R29 2.63845 0.00001 0.00012 0.00010 0.00022 2.63866 R30 2.05469 0.00001 0.00005 -0.00003 0.00002 2.05471 R31 2.63427 0.00002 0.00009 -0.00007 0.00003 2.63430 R32 2.05470 0.00005 0.00011 0.00000 0.00011 2.05481 R33 2.05722 0.00001 0.00004 -0.00002 0.00002 2.05724 A1 2.10048 -0.00023 -0.00003 0.00021 0.00017 2.10065 A2 2.05802 0.00013 0.00066 0.00051 0.00116 2.05918 A3 2.12459 0.00010 -0.00069 -0.00071 -0.00141 2.12318 A4 2.02867 0.00016 -0.00062 0.00085 0.00025 2.02892 A5 2.12725 -0.00008 0.00026 -0.00042 -0.00014 2.12711 A6 2.12725 -0.00008 0.00026 -0.00042 -0.00014 2.12711 A7 2.10048 -0.00023 -0.00003 0.00021 0.00017 2.10065 A8 2.05802 0.00013 0.00066 0.00051 0.00116 2.05918 A9 2.12459 0.00010 -0.00069 -0.00071 -0.00141 2.12318 A10 2.21906 -0.00024 -0.00191 -0.00231 -0.00422 2.21483 A11 2.02576 0.00001 0.00157 0.00062 0.00218 2.02795 A12 2.03823 0.00022 0.00031 0.00170 0.00201 2.04024 A13 2.06973 0.00006 0.00056 0.00106 0.00162 2.07135 A14 2.14547 -0.00007 -0.00092 -0.00145 -0.00237 2.14310 A15 2.06798 0.00001 0.00035 0.00039 0.00075 2.06873 A16 2.11013 0.00000 -0.00029 -0.00029 -0.00057 2.10956 A17 2.07900 0.00000 0.00023 0.00019 0.00042 2.07942 A18 2.09404 0.00001 0.00006 0.00009 0.00016 2.09420 A19 2.09506 0.00000 0.00006 0.00001 0.00007 2.09513 A20 2.09144 0.00000 0.00008 -0.00002 0.00006 2.09150 A21 2.09668 -0.00001 -0.00014 0.00001 -0.00013 2.09656 A22 2.08807 -0.00002 0.00013 0.00008 0.00021 2.08828 A23 2.09798 0.00004 -0.00023 0.00004 -0.00020 2.09778 A24 2.09711 -0.00002 0.00009 -0.00013 -0.00004 2.09707 A25 2.10104 0.00003 -0.00015 -0.00006 -0.00021 2.10084 A26 2.09336 0.00000 0.00008 0.00008 0.00016 2.09352 A27 2.08876 -0.00002 0.00008 -0.00003 0.00005 2.08881 A28 2.10400 -0.00002 -0.00012 -0.00016 -0.00029 2.10371 A29 2.09391 -0.00002 -0.00051 -0.00061 -0.00113 2.09278 A30 2.08503 0.00004 0.00055 0.00076 0.00130 2.08633 A31 2.21906 -0.00024 -0.00191 -0.00231 -0.00422 2.21483 A32 2.02576 0.00001 0.00157 0.00062 0.00218 2.02795 A33 2.03823 0.00022 0.00031 0.00170 0.00201 2.04024 A34 2.14547 -0.00007 -0.00092 -0.00145 -0.00237 2.14310 A35 2.06973 0.00006 0.00056 0.00106 0.00162 2.07135 A36 2.06798 0.00001 0.00035 0.00039 0.00075 2.06873 A37 2.10400 -0.00002 -0.00012 -0.00016 -0.00029 2.10371 A38 2.09391 -0.00002 -0.00051 -0.00061 -0.00113 2.09278 A39 2.08503 0.00004 0.00055 0.00076 0.00130 2.08633 A40 2.10104 0.00003 -0.00015 -0.00006 -0.00021 2.10084 A41 2.08876 -0.00002 0.00008 -0.00003 0.00005 2.08881 A42 2.09336 0.00000 0.00008 0.00008 0.00016 2.09352 A43 2.08807 -0.00002 0.00013 0.00008 0.00021 2.08828 A44 2.09711 -0.00002 0.00009 -0.00013 -0.00004 2.09707 A45 2.09798 0.00004 -0.00023 0.00004 -0.00020 2.09778 A46 2.09506 0.00000 0.00006 0.00001 0.00007 2.09513 A47 2.09668 -0.00001 -0.00014 0.00001 -0.00013 2.09656 A48 2.09144 0.00000 0.00008 -0.00002 0.00006 2.09150 A49 2.11013 0.00000 -0.00029 -0.00029 -0.00057 2.10956 A50 2.07900 0.00000 0.00023 0.00019 0.00042 2.07942 A51 2.09404 0.00001 0.00006 0.00009 0.00016 2.09420 D1 3.11871 0.00011 -0.02503 -0.00038 -0.02541 3.09330 D2 -0.01677 0.00005 -0.02077 0.00000 -0.02077 -0.03755 D3 -0.00766 0.00006 -0.01987 -0.00081 -0.02068 -0.02833 D4 3.14005 0.00001 -0.01561 -0.00043 -0.01604 3.12401 D5 -3.14069 -0.00002 0.00227 -0.00082 0.00144 -3.13925 D6 -0.01748 -0.00005 -0.00022 -0.00020 -0.00042 -0.01790 D7 -0.01492 0.00003 -0.00308 -0.00037 -0.00344 -0.01836 D8 3.10830 0.00000 -0.00557 0.00026 -0.00531 3.10298 D9 -3.11871 -0.00011 0.02503 0.00038 0.02541 -3.09330 D10 0.00766 -0.00006 0.01987 0.00081 0.02068 0.02833 D11 0.01677 -0.00005 0.02077 0.00000 0.02077 0.03755 D12 -3.14005 -0.00001 0.01561 0.00043 0.01604 -3.12401 D13 3.14069 0.00002 -0.00227 0.00082 -0.00144 3.13925 D14 0.01748 0.00005 0.00022 0.00020 0.00042 0.01790 D15 0.01492 -0.00003 0.00308 0.00037 0.00344 0.01836 D16 -3.10830 0.00000 0.00557 -0.00026 0.00531 -3.10298 D17 -2.90865 0.00011 0.03294 0.02028 0.05322 -2.85543 D18 0.23068 0.00015 0.03163 0.02097 0.05260 0.28328 D19 0.21446 0.00008 0.03044 0.02090 0.05134 0.26580 D20 -2.92940 0.00012 0.02914 0.02159 0.05072 -2.87868 D21 3.12540 0.00001 -0.00179 -0.00084 -0.00264 3.12276 D22 -0.01091 0.00002 -0.00268 -0.00028 -0.00296 -0.01387 D23 -0.01404 -0.00002 -0.00055 -0.00149 -0.00204 -0.01608 D24 3.13284 -0.00001 -0.00143 -0.00093 -0.00236 3.13048 D25 -3.12687 0.00000 0.00205 0.00062 0.00266 -3.12421 D26 0.03855 -0.00004 0.00671 0.00113 0.00783 0.04639 D27 0.01246 0.00003 0.00074 0.00130 0.00205 0.01451 D28 -3.10530 0.00000 0.00541 0.00181 0.00722 -3.09808 D29 0.00542 0.00001 -0.00091 0.00080 -0.00012 0.00530 D30 -3.13894 0.00003 0.00023 0.00089 0.00112 -3.13782 D31 -3.14150 0.00000 -0.00002 0.00023 0.00021 -3.14129 D32 -0.00267 0.00002 0.00112 0.00032 0.00145 -0.00123 D33 0.00500 0.00000 0.00218 0.00011 0.00229 0.00729 D34 3.13869 -0.00002 0.00017 -0.00116 -0.00098 3.13770 D35 -3.13382 -0.00002 0.00103 0.00002 0.00105 -3.13277 D36 -0.00013 -0.00004 -0.00098 -0.00125 -0.00222 -0.00236 D37 -0.00654 0.00001 -0.00199 -0.00029 -0.00228 -0.00882 D38 3.12800 0.00000 -0.00172 -0.00088 -0.00260 3.12540 D39 -3.14023 0.00003 0.00002 0.00097 0.00099 -3.13924 D40 -0.00569 0.00002 0.00028 0.00039 0.00067 -0.00502 D41 -0.00232 -0.00003 0.00052 -0.00043 0.00010 -0.00223 D42 3.11556 0.00000 -0.00413 -0.00095 -0.00509 3.11047 D43 -3.13688 -0.00001 0.00026 0.00016 0.00041 -3.13647 D44 -0.01900 0.00002 -0.00440 -0.00037 -0.00477 -0.02377 D45 -0.23068 -0.00015 -0.03163 -0.02097 -0.05260 -0.28328 D46 2.90865 -0.00011 -0.03294 -0.02028 -0.05322 2.85543 D47 2.92940 -0.00012 -0.02914 -0.02159 -0.05072 2.87868 D48 -0.21446 -0.00008 -0.03044 -0.02090 -0.05134 -0.26580 D49 3.12687 0.00000 -0.00205 -0.00062 -0.00266 3.12421 D50 -0.03855 0.00004 -0.00671 -0.00113 -0.00783 -0.04639 D51 -0.01246 -0.00003 -0.00074 -0.00130 -0.00205 -0.01451 D52 3.10530 0.00000 -0.00541 -0.00181 -0.00722 3.09808 D53 -3.12540 -0.00001 0.00179 0.00084 0.00264 -3.12276 D54 0.01091 -0.00002 0.00268 0.00028 0.00296 0.01387 D55 0.01404 0.00002 0.00055 0.00149 0.00204 0.01608 D56 -3.13284 0.00001 0.00143 0.00093 0.00236 -3.13048 D57 0.00232 0.00003 -0.00052 0.00043 -0.00010 0.00223 D58 3.13688 0.00001 -0.00026 -0.00016 -0.00041 3.13647 D59 -3.11556 0.00000 0.00413 0.00095 0.00509 -3.11047 D60 0.01900 -0.00002 0.00440 0.00037 0.00477 0.02377 D61 0.00654 -0.00001 0.00199 0.00029 0.00228 0.00882 D62 3.14023 -0.00003 -0.00002 -0.00097 -0.00099 3.13924 D63 -3.12800 0.00000 0.00172 0.00088 0.00260 -3.12540 D64 0.00569 -0.00002 -0.00028 -0.00039 -0.00067 0.00502 D65 -0.00500 0.00000 -0.00218 -0.00011 -0.00229 -0.00729 D66 3.13382 0.00002 -0.00103 -0.00002 -0.00105 3.13277 D67 -3.13869 0.00002 -0.00017 0.00116 0.00098 -3.13770 D68 0.00013 0.00004 0.00098 0.00125 0.00222 0.00236 D69 -0.00542 -0.00001 0.00091 -0.00080 0.00012 -0.00530 D70 3.14150 0.00000 0.00002 -0.00023 -0.00021 3.14129 D71 3.13894 -0.00003 -0.00023 -0.00089 -0.00112 3.13782 D72 0.00267 -0.00002 -0.00112 -0.00032 -0.00145 0.00123 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.272714 0.001800 NO RMS Displacement 0.059612 0.001200 NO Predicted change in Energy=-2.016537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032309 0.208949 0.020193 2 6 0 -0.024639 0.315355 1.499432 3 6 0 1.300016 0.208949 2.157837 4 6 0 1.397182 0.238518 3.503854 5 6 0 2.620821 0.142823 4.297824 6 6 0 2.514829 -0.157145 5.667149 7 6 0 3.653045 -0.281382 6.462319 8 6 0 4.919666 -0.101331 5.902886 9 6 0 5.038080 0.212273 4.545174 10 6 0 3.902004 0.334917 3.749243 11 1 0 4.008060 0.607819 2.701845 12 1 0 6.021412 0.368416 4.107779 13 1 0 5.808954 -0.194086 6.521591 14 1 0 3.551662 -0.517305 7.518922 15 1 0 1.527719 -0.297425 6.104274 16 1 0 0.458061 0.325595 4.052778 17 1 0 2.176697 0.088467 1.524609 18 8 0 -1.066530 0.472311 2.148810 19 6 0 -1.197942 0.238518 -0.659883 20 6 0 -1.371811 0.142823 -2.108141 21 6 0 -0.315019 0.334917 -3.016745 22 6 0 -0.529215 0.212273 -4.387253 23 6 0 -1.800298 -0.101331 -4.878937 24 6 0 -2.860419 -0.281382 -3.988187 25 6 0 -2.647848 -0.157145 -2.616091 26 1 0 -3.475056 -0.297425 -1.922411 27 1 0 -3.853671 -0.517305 -4.362538 28 1 0 -1.964080 -0.194086 -5.949826 29 1 0 0.296570 0.368416 -5.077423 30 1 0 0.672027 0.607819 -2.650642 31 1 0 -2.104383 0.325595 -0.058527 32 1 0 0.922318 0.088467 -0.487974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483081 0.000000 3 C 2.518852 1.483081 0.000000 4 C 3.765662 2.458696 1.349843 0.000000 5 C 5.034045 3.854767 2.515640 1.461794 0.000000 6 C 6.205647 4.903266 3.731630 2.466887 1.405796 7 C 7.437960 6.205780 4.930085 3.756559 2.435257 8 C 7.695740 6.634017 5.217617 4.275365 2.814342 9 C 6.795904 5.909170 4.435370 3.786974 2.430873 10 C 5.422223 4.525545 3.052668 2.518659 1.406866 11 H 4.865689 4.218292 2.790796 2.756136 2.165134 12 H 7.306252 6.584908 5.110702 4.665308 3.413360 13 H 8.749341 7.714429 6.287710 5.362613 3.901645 14 H 8.342855 7.051064 5.859913 4.618855 3.417265 15 H 6.301281 4.897947 3.985302 2.658281 2.156838 16 H 4.063965 2.598591 2.076848 1.091260 2.184259 17 H 2.675349 2.213140 1.088146 2.132503 2.809079 18 O 2.381173 1.237685 2.381173 2.821468 4.280583 19 C 1.349843 2.458696 3.765662 4.906258 6.258671 20 C 2.515640 3.854767 5.034045 6.258671 7.548345 21 C 3.052668 4.525545 5.422223 6.742339 7.884097 22 C 4.435370 5.909170 6.795904 8.122885 9.238946 23 C 5.217617 6.634017 7.695740 8.978338 10.189154 24 C 4.930085 6.205780 7.437960 8.632968 9.943939 25 C 3.731630 4.903266 6.205647 7.346601 8.697763 26 H 3.985302 4.897947 6.301281 7.312337 8.720370 27 H 5.859913 7.051064 8.342855 9.488037 10.833129 28 H 6.287710 7.714429 8.749341 10.042773 11.231615 29 H 5.110702 6.584908 7.306252 8.652545 9.661692 30 H 2.790796 4.218292 4.865689 6.208063 7.231542 31 H 2.076848 2.598591 4.063965 4.995908 6.429522 32 H 1.088146 2.213140 2.675349 4.022773 5.078557 6 7 8 9 10 6 C 0.000000 7 C 1.394011 0.000000 8 C 2.417008 1.396321 0.000000 9 C 2.786053 2.416084 1.398482 0.000000 10 C 2.417589 2.793311 2.421595 1.392557 0.000000 11 H 3.407042 3.880449 3.403026 2.148316 1.087551 12 H 3.873495 3.402243 2.157988 1.087491 2.149781 13 H 3.403336 2.158489 1.087305 2.160000 3.406202 14 H 2.152626 1.087358 2.157787 3.403660 3.880657 15 H 1.088643 2.155334 3.403574 3.874689 3.403418 16 H 2.658858 4.047498 4.848824 4.607805 3.457306 17 H 4.163567 5.166950 5.170030 4.162529 2.826026 18 O 5.059749 6.438075 7.089196 6.563265 5.221743 19 C 7.346601 8.632968 8.978338 8.122885 6.742339 20 C 8.697763 9.943939 10.189154 9.238946 7.884097 21 C 9.146594 10.294563 10.351428 9.265707 7.972571 22 C 10.511597 11.638223 11.647988 10.525352 9.265707 23 C 11.394883 12.585526 12.704551 11.647988 10.351428 24 C 11.051436 12.314150 12.585526 11.638223 10.294563 25 C 9.760395 11.051436 11.394883 10.511597 9.146594 26 H 9.669530 11.005171 11.478026 10.703407 9.326764 27 H 11.886216 13.175128 13.510122 12.607254 11.255122 28 H 12.450546 13.624283 13.706982 12.623010 11.347367 29 H 10.983747 12.035523 11.923123 10.728498 9.534690 30 H 8.553755 9.629289 9.576438 8.426068 7.173964 31 H 7.372484 8.719968 9.222688 8.498334 7.111673 32 H 6.362543 7.476647 7.540418 6.502877 5.185873 11 12 13 14 15 11 H 0.000000 12 H 2.467296 0.000000 13 H 4.298457 2.487576 0.000000 14 H 4.967739 4.303494 2.488877 0.000000 15 H 4.306748 4.962117 4.302767 2.479096 0.000000 16 H 3.808827 5.563788 5.915840 4.721758 2.396030 17 H 2.238191 4.640363 6.184089 6.179747 4.641488 18 O 5.106435 7.354405 8.175426 7.151583 4.792528 19 C 6.208063 8.652545 10.042773 9.488037 7.312337 20 C 7.231542 9.661692 11.231615 10.833129 8.720370 21 C 7.173964 9.534690 11.347367 11.255122 9.326764 22 C 8.426068 10.728498 12.623010 12.607254 10.703407 23 C 9.576438 11.923123 13.706982 13.510122 11.478026 24 C 9.629289 12.035523 13.624283 13.175128 11.005171 25 C 8.553755 10.983747 12.450546 11.886216 9.669530 26 H 8.843089 11.268958 12.550087 11.771230 9.458088 27 H 10.629121 13.040246 14.557989 14.000287 11.771230 28 H 10.543288 12.854567 14.695452 14.557989 12.550087 29 H 8.622614 10.823204 12.854567 13.040246 11.268958 30 H 6.306998 8.622614 10.543288 10.629121 8.843089 31 H 6.712768 9.131729 10.304801 9.493105 7.180559 32 H 4.468386 6.870231 8.549447 8.449307 6.631226 16 17 18 19 20 16 H 0.000000 17 H 3.066199 0.000000 18 O 2.443563 3.324979 0.000000 19 C 4.995908 4.022773 2.821468 0.000000 20 C 6.429522 5.078557 4.280583 1.461794 0.000000 21 C 7.111673 5.185873 5.221743 2.518659 1.406866 22 C 8.498334 6.502877 6.563265 3.786974 2.430873 23 C 9.222688 7.540418 7.089196 4.275365 2.814342 24 C 8.719968 7.476647 6.438075 3.756559 2.435257 25 C 7.372484 6.362543 5.059749 2.466887 1.405796 26 H 7.180559 6.631226 4.792528 2.658281 2.156838 27 H 9.493105 8.449307 7.151583 4.618855 3.417265 28 H 10.304801 8.549447 8.175426 5.362613 3.901645 29 H 9.131729 6.870231 7.354405 4.665308 3.413360 30 H 6.712768 4.468386 5.106435 2.756136 2.165134 31 H 4.844475 4.570579 2.443563 1.091260 2.184259 32 H 4.570579 2.371489 3.324979 2.132503 2.809079 21 22 23 24 25 21 C 0.000000 22 C 1.392557 0.000000 23 C 2.421595 1.398482 0.000000 24 C 2.793311 2.416084 1.396321 0.000000 25 C 2.417589 2.786053 2.417008 1.394011 0.000000 26 H 3.403418 3.874689 3.403574 2.155334 1.088643 27 H 3.880657 3.403660 2.157787 1.087358 2.152626 28 H 3.406202 2.160000 1.087305 2.158489 3.403336 29 H 2.149781 1.087491 2.157988 3.402243 3.873495 30 H 1.087551 2.148316 3.403026 3.880449 3.407042 31 H 3.457306 4.607805 4.848824 4.047498 2.658858 32 H 2.826026 4.162529 5.170030 5.166950 4.163567 26 27 28 29 30 26 H 0.000000 27 H 2.479096 0.000000 28 H 4.302767 2.488877 0.000000 29 H 4.962117 4.303494 2.487576 0.000000 30 H 4.306748 4.967739 4.298457 2.467296 0.000000 31 H 2.396030 4.721758 5.915840 5.563788 3.808827 32 H 4.641488 6.179747 6.184089 4.640363 2.238191 31 32 31 H 0.000000 32 H 3.066199 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.133593 -0.102465 1.259426 2 6 0 -0.906739 -0.227451 0.000000 3 6 0 -0.133593 -0.102465 -1.259426 4 6 0 -0.762206 -0.147124 -2.453129 5 6 0 -0.146192 -0.036622 -3.774172 6 6 0 -0.967396 0.243730 -4.880197 7 6 0 -0.425175 0.381011 -6.157075 8 6 0 0.949586 0.233893 -6.352275 9 6 0 1.775515 -0.059986 -5.262676 10 6 0 1.235473 -0.195622 -3.986285 11 1 0 1.885851 -0.452998 -3.153499 12 1 0 2.844822 -0.190518 -5.411602 13 1 0 1.374680 0.336873 -7.347726 14 1 0 -1.075569 0.601399 -7.000143 15 1 0 -2.039386 0.358330 -4.729044 16 1 0 -1.847146 -0.260256 -2.422238 17 1 0 0.942150 0.043861 -1.185744 18 8 0 -2.130314 -0.413808 0.000000 19 6 0 -0.762206 -0.147124 2.453129 20 6 0 -0.146192 -0.036622 3.774172 21 6 0 1.235473 -0.195622 3.986285 22 6 0 1.775515 -0.059986 5.262676 23 6 0 0.949586 0.233893 6.352275 24 6 0 -0.425175 0.381011 6.157075 25 6 0 -0.967396 0.243730 4.880197 26 1 0 -2.039386 0.358330 4.729044 27 1 0 -1.075569 0.601399 7.000143 28 1 0 1.374680 0.336873 7.347726 29 1 0 2.844822 -0.190518 5.411602 30 1 0 1.885851 -0.452998 3.153499 31 1 0 -1.847146 -0.260256 2.422238 32 1 0 0.942150 0.043861 1.185744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5897314 0.1153865 0.1081857 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.2568744706 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.24D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000803 Ang= 0.09 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755485315 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715772148 words. Actual scratch disk usage= 696948468 words. GetIJB would need an additional 58456291 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172014853D+00 E2= -0.3116831327D+00 alpha-beta T2 = 0.6109563886D+00 E2= -0.1694635193D+01 beta-beta T2 = 0.1172014853D+00 E2= -0.3116831327D+00 ANorm= 0.1358440046D+01 E2 = -0.2318001458D+01 EUMP2 = -0.72907348677391D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.15D-04 Max=9.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.81D-05 Max=1.51D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.29D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.63D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=7.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.25D-07 Max=2.72D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=7.35D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.68D-08 Max=5.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.29D-09 Max=1.97D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.80D-09 Max=2.97D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.90D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.91D-10 Max=4.73D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.58D-11 Max=1.94D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.69D-11 Max=4.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000036659 -0.000086323 0.000018447 2 6 0.000805083 -0.000160321 -0.000501782 3 6 -0.000000415 -0.000086323 -0.000041037 4 6 -0.000040893 0.000414595 0.000307963 5 6 -0.000011006 -0.000272595 -0.000173673 6 6 0.000029971 0.000040883 0.000047264 7 6 -0.000008265 0.000005403 -0.000062205 8 6 0.000015943 0.000008863 0.000031494 9 6 -0.000014595 -0.000119345 0.000017920 10 6 0.000002775 0.000279379 0.000075329 11 1 -0.000030492 -0.000078855 -0.000066666 12 1 0.000014228 0.000019946 0.000005478 13 1 0.000017652 0.000040130 -0.000017975 14 1 0.000002829 -0.000040446 0.000002996 15 1 -0.000012544 -0.000019541 -0.000017067 16 1 -0.000073147 0.000008007 -0.000135535 17 1 0.000065920 -0.000097153 0.000011498 18 8 -0.000757290 -0.000045575 0.000471994 19 6 -0.000294494 0.000414595 -0.000098927 20 6 0.000151073 -0.000272595 0.000086373 21 6 -0.000066406 0.000279379 -0.000035669 22 6 -0.000022516 -0.000119345 0.000005211 23 6 -0.000021253 0.000008863 -0.000028185 24 6 0.000052206 0.000005403 0.000034818 25 6 -0.000029232 0.000040883 -0.000047725 26 1 0.000009797 -0.000019541 0.000018779 27 1 -0.000001444 -0.000040446 -0.000003859 28 1 0.000023913 0.000040130 -0.000007930 29 1 0.000001349 0.000019946 -0.000015186 30 1 0.000046421 -0.000078855 0.000056737 31 1 0.000089464 0.000008007 0.000125366 32 1 0.000018711 -0.000097153 -0.000064246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805083 RMS 0.000171232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879354 RMS 0.000098047 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-05 DEPred=-2.02D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.9738D-01 4.8159D-01 Trust test= 1.37D+00 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00977 0.01272 0.01347 0.01773 Eigenvalues --- 0.01785 0.01860 0.01892 0.01972 0.01994 Eigenvalues --- 0.02010 0.02036 0.02072 0.02073 0.02088 Eigenvalues --- 0.02112 0.02112 0.02122 0.02123 0.02132 Eigenvalues --- 0.02133 0.02136 0.02150 0.02153 0.02159 Eigenvalues --- 0.02289 0.02680 0.02694 0.04494 0.15897 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17001 0.21713 0.21998 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22006 Eigenvalues --- 0.22237 0.23470 0.23497 0.24972 0.24999 Eigenvalues --- 0.25000 0.25468 0.33996 0.34049 0.34107 Eigenvalues --- 0.34114 0.34140 0.34885 0.34892 0.34947 Eigenvalues --- 0.34948 0.35002 0.35010 0.35051 0.35051 Eigenvalues --- 0.35103 0.35103 0.35844 0.36746 0.37480 Eigenvalues --- 0.41189 0.41191 0.41680 0.41708 0.44916 Eigenvalues --- 0.44978 0.45259 0.45372 0.46188 0.46190 Eigenvalues --- 0.46749 0.46760 0.53905 0.56368 0.88983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.39056008D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28238 -2.60534 0.97121 -0.00244 0.35419 Iteration 1 RMS(Cart)= 0.02349703 RMS(Int)= 0.00009239 Iteration 2 RMS(Cart)= 0.00033387 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000959 ClnCor: largest displacement from symmetrization is 9.71D-10 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80262 -0.00005 -0.00026 -0.00008 -0.00034 2.80228 R2 2.55083 0.00001 0.00009 0.00016 0.00025 2.55109 R3 2.05630 0.00006 -0.00012 0.00046 0.00034 2.05664 R4 2.80262 -0.00005 -0.00026 -0.00008 -0.00034 2.80228 R5 2.33889 0.00088 0.00179 -0.00055 0.00124 2.34012 R6 2.55083 0.00001 0.00009 0.00016 0.00025 2.55109 R7 2.05630 0.00006 -0.00012 0.00046 0.00034 2.05664 R8 2.76239 -0.00007 -0.00099 0.00083 -0.00017 2.76222 R9 2.06218 0.00000 -0.00025 0.00031 0.00006 2.06224 R10 2.65657 0.00000 0.00017 -0.00014 0.00003 2.65660 R11 2.65859 -0.00001 -0.00025 0.00020 -0.00006 2.65853 R12 2.63430 0.00000 -0.00005 0.00003 -0.00001 2.63429 R13 2.05724 0.00001 0.00001 0.00001 0.00002 2.05725 R14 2.63866 0.00001 0.00000 0.00010 0.00011 2.63877 R15 2.05481 0.00001 0.00005 0.00000 0.00005 2.05486 R16 2.64275 -0.00003 0.00009 -0.00018 -0.00009 2.64266 R17 2.05471 0.00000 -0.00003 0.00002 -0.00001 2.05470 R18 2.63155 0.00001 -0.00013 0.00024 0.00011 2.63166 R19 2.05506 0.00001 0.00005 0.00000 0.00005 2.05511 R20 2.05517 0.00004 0.00031 -0.00017 0.00014 2.05532 R21 2.76239 -0.00007 -0.00099 0.00083 -0.00017 2.76222 R22 2.06218 0.00000 -0.00025 0.00031 0.00006 2.06224 R23 2.65859 -0.00001 -0.00025 0.00020 -0.00006 2.65853 R24 2.65657 0.00000 0.00017 -0.00014 0.00003 2.65660 R25 2.63155 0.00001 -0.00013 0.00024 0.00011 2.63166 R26 2.05517 0.00004 0.00031 -0.00017 0.00014 2.05532 R27 2.64275 -0.00003 0.00009 -0.00018 -0.00009 2.64266 R28 2.05506 0.00001 0.00005 0.00000 0.00005 2.05511 R29 2.63866 0.00001 0.00000 0.00010 0.00011 2.63877 R30 2.05471 0.00000 -0.00003 0.00002 -0.00001 2.05470 R31 2.63430 0.00000 -0.00005 0.00003 -0.00001 2.63429 R32 2.05481 0.00001 0.00005 0.00000 0.00005 2.05486 R33 2.05724 0.00001 0.00001 0.00001 0.00002 2.05725 A1 2.10065 -0.00010 -0.00099 0.00068 -0.00027 2.10038 A2 2.05918 0.00010 0.00074 0.00000 0.00076 2.05994 A3 2.12318 0.00000 0.00026 -0.00070 -0.00041 2.12276 A4 2.02892 0.00018 0.00174 -0.00075 0.00101 2.02993 A5 2.12711 -0.00009 -0.00089 0.00038 -0.00049 2.12662 A6 2.12711 -0.00009 -0.00089 0.00038 -0.00049 2.12662 A7 2.10065 -0.00010 -0.00099 0.00068 -0.00027 2.10038 A8 2.05918 0.00010 0.00074 0.00000 0.00076 2.05994 A9 2.12318 0.00000 0.00026 -0.00070 -0.00041 2.12276 A10 2.21483 -0.00027 -0.00150 -0.00115 -0.00265 2.21218 A11 2.02795 -0.00003 -0.00097 0.00093 -0.00004 2.02791 A12 2.04024 0.00029 0.00246 0.00018 0.00264 2.04288 A13 2.07135 0.00011 0.00061 0.00047 0.00109 2.07244 A14 2.14310 -0.00011 -0.00067 -0.00056 -0.00122 2.14188 A15 2.06873 0.00000 0.00005 0.00008 0.00013 2.06886 A16 2.10956 -0.00002 -0.00005 -0.00017 -0.00022 2.10934 A17 2.07942 -0.00001 -0.00008 0.00006 -0.00002 2.07940 A18 2.09420 0.00003 0.00012 0.00011 0.00023 2.09443 A19 2.09513 0.00002 0.00003 0.00012 0.00016 2.09529 A20 2.09150 -0.00001 -0.00005 -0.00003 -0.00008 2.09142 A21 2.09656 -0.00001 0.00001 -0.00009 -0.00008 2.09648 A22 2.08828 -0.00002 -0.00016 0.00013 -0.00003 2.08824 A23 2.09778 0.00004 0.00045 -0.00017 0.00029 2.09807 A24 2.09707 -0.00002 -0.00030 0.00005 -0.00025 2.09682 A25 2.10084 0.00001 0.00018 -0.00023 -0.00005 2.10079 A26 2.09352 -0.00001 -0.00004 -0.00001 -0.00005 2.09347 A27 2.08881 0.00000 -0.00015 0.00024 0.00009 2.08889 A28 2.10371 0.00001 -0.00009 0.00007 0.00000 2.10371 A29 2.09278 -0.00004 -0.00028 -0.00030 -0.00055 2.09223 A30 2.08633 0.00004 0.00040 0.00022 0.00065 2.08698 A31 2.21483 -0.00027 -0.00150 -0.00115 -0.00265 2.21218 A32 2.02795 -0.00003 -0.00097 0.00093 -0.00004 2.02791 A33 2.04024 0.00029 0.00246 0.00018 0.00264 2.04288 A34 2.14310 -0.00011 -0.00067 -0.00056 -0.00122 2.14188 A35 2.07135 0.00011 0.00061 0.00047 0.00109 2.07244 A36 2.06873 0.00000 0.00005 0.00008 0.00013 2.06886 A37 2.10371 0.00001 -0.00009 0.00007 0.00000 2.10371 A38 2.09278 -0.00004 -0.00028 -0.00030 -0.00055 2.09223 A39 2.08633 0.00004 0.00040 0.00022 0.00065 2.08698 A40 2.10084 0.00001 0.00018 -0.00023 -0.00005 2.10079 A41 2.08881 0.00000 -0.00015 0.00024 0.00009 2.08889 A42 2.09352 -0.00001 -0.00004 -0.00001 -0.00005 2.09347 A43 2.08828 -0.00002 -0.00016 0.00013 -0.00003 2.08824 A44 2.09707 -0.00002 -0.00030 0.00005 -0.00025 2.09682 A45 2.09778 0.00004 0.00045 -0.00017 0.00029 2.09807 A46 2.09513 0.00002 0.00003 0.00012 0.00016 2.09529 A47 2.09656 -0.00001 0.00001 -0.00009 -0.00008 2.09648 A48 2.09150 -0.00001 -0.00005 -0.00003 -0.00008 2.09142 A49 2.10956 -0.00002 -0.00005 -0.00017 -0.00022 2.10934 A50 2.07942 -0.00001 -0.00008 0.00006 -0.00002 2.07940 A51 2.09420 0.00003 0.00012 0.00011 0.00023 2.09443 D1 3.09330 0.00019 0.02409 0.00250 0.02660 3.11989 D2 -0.03755 0.00011 0.01975 0.00215 0.02191 -0.01564 D3 -0.02833 0.00014 0.01817 0.00385 0.02200 -0.00633 D4 3.12401 0.00005 0.01383 0.00349 0.01731 3.14132 D5 -3.13925 -0.00002 -0.00268 0.00084 -0.00184 -3.14108 D6 -0.01790 -0.00007 -0.00303 -0.00194 -0.00495 -0.02285 D7 -0.01836 0.00004 0.00350 -0.00055 0.00294 -0.01542 D8 3.10298 -0.00001 0.00315 -0.00332 -0.00018 3.10281 D9 -3.09330 -0.00019 -0.02409 -0.00250 -0.02660 -3.11989 D10 0.02833 -0.00014 -0.01817 -0.00385 -0.02200 0.00633 D11 0.03755 -0.00011 -0.01975 -0.00215 -0.02191 0.01564 D12 -3.12401 -0.00005 -0.01383 -0.00349 -0.01731 -3.14132 D13 3.13925 0.00002 0.00268 -0.00084 0.00184 3.14108 D14 0.01790 0.00007 0.00303 0.00194 0.00495 0.02285 D15 0.01836 -0.00004 -0.00350 0.00055 -0.00294 0.01542 D16 -3.10298 0.00001 -0.00315 0.00332 0.00018 -3.10281 D17 -2.85543 0.00008 0.00386 0.00746 0.01132 -2.84410 D18 0.28328 0.00011 0.00740 0.00686 0.01427 0.29755 D19 0.26580 0.00002 0.00348 0.00468 0.00815 0.27395 D20 -2.87868 0.00006 0.00702 0.00408 0.01110 -2.86758 D21 3.12276 0.00001 0.00138 -0.00057 0.00082 3.12358 D22 -0.01387 0.00003 0.00293 -0.00021 0.00274 -0.01113 D23 -0.01608 -0.00002 -0.00200 0.00000 -0.00199 -0.01807 D24 3.13048 0.00000 -0.00044 0.00037 -0.00008 3.13040 D25 -3.12421 -0.00001 -0.00127 0.00048 -0.00079 -3.12500 D26 0.04639 -0.00006 -0.00560 0.00082 -0.00476 0.04162 D27 0.01451 0.00003 0.00227 -0.00012 0.00215 0.01666 D28 -3.09808 -0.00003 -0.00205 0.00022 -0.00182 -3.09991 D29 0.00530 0.00002 0.00155 0.00025 0.00181 0.00711 D30 -3.13782 0.00002 0.00201 -0.00046 0.00155 -3.13627 D31 -3.14129 0.00000 -0.00002 -0.00012 -0.00013 -3.14142 D32 -0.00123 0.00000 0.00045 -0.00084 -0.00039 -0.00162 D33 0.00729 -0.00002 -0.00133 -0.00039 -0.00173 0.00556 D34 3.13770 -0.00002 -0.00196 0.00072 -0.00124 3.13646 D35 -3.13277 -0.00002 -0.00180 0.00033 -0.00146 -3.13424 D36 -0.00236 -0.00002 -0.00243 0.00144 -0.00098 -0.00334 D37 -0.00882 0.00002 0.00162 0.00027 0.00189 -0.00693 D38 3.12540 0.00000 0.00033 -0.00029 0.00005 3.12544 D39 -3.13924 0.00002 0.00225 -0.00083 0.00141 -3.13783 D40 -0.00502 0.00000 0.00095 -0.00139 -0.00044 -0.00546 D41 -0.00223 -0.00003 -0.00211 -0.00002 -0.00213 -0.00436 D42 3.11047 0.00002 0.00216 -0.00036 0.00181 3.11228 D43 -3.13647 -0.00001 -0.00082 0.00054 -0.00029 -3.13676 D44 -0.02377 0.00005 0.00345 0.00020 0.00366 -0.02012 D45 -0.28328 -0.00011 -0.00740 -0.00686 -0.01427 -0.29755 D46 2.85543 -0.00008 -0.00386 -0.00746 -0.01132 2.84410 D47 2.87868 -0.00006 -0.00702 -0.00408 -0.01110 2.86758 D48 -0.26580 -0.00002 -0.00348 -0.00468 -0.00815 -0.27395 D49 3.12421 0.00001 0.00127 -0.00048 0.00079 3.12500 D50 -0.04639 0.00006 0.00560 -0.00082 0.00476 -0.04162 D51 -0.01451 -0.00003 -0.00227 0.00012 -0.00215 -0.01666 D52 3.09808 0.00003 0.00205 -0.00022 0.00182 3.09991 D53 -3.12276 -0.00001 -0.00138 0.00057 -0.00082 -3.12358 D54 0.01387 -0.00003 -0.00293 0.00021 -0.00274 0.01113 D55 0.01608 0.00002 0.00200 0.00000 0.00199 0.01807 D56 -3.13048 0.00000 0.00044 -0.00037 0.00008 -3.13040 D57 0.00223 0.00003 0.00211 0.00002 0.00213 0.00436 D58 3.13647 0.00001 0.00082 -0.00054 0.00029 3.13676 D59 -3.11047 -0.00002 -0.00216 0.00036 -0.00181 -3.11228 D60 0.02377 -0.00005 -0.00345 -0.00020 -0.00366 0.02012 D61 0.00882 -0.00002 -0.00162 -0.00027 -0.00189 0.00693 D62 3.13924 -0.00002 -0.00225 0.00083 -0.00141 3.13783 D63 -3.12540 0.00000 -0.00033 0.00029 -0.00005 -3.12544 D64 0.00502 0.00000 -0.00095 0.00139 0.00044 0.00546 D65 -0.00729 0.00002 0.00133 0.00039 0.00173 -0.00556 D66 3.13277 0.00002 0.00180 -0.00033 0.00146 3.13424 D67 -3.13770 0.00002 0.00196 -0.00072 0.00124 -3.13646 D68 0.00236 0.00002 0.00243 -0.00144 0.00098 0.00334 D69 -0.00530 -0.00002 -0.00155 -0.00025 -0.00181 -0.00711 D70 3.14129 0.00000 0.00002 0.00012 0.00013 3.14142 D71 3.13782 -0.00002 -0.00201 0.00046 -0.00155 3.13627 D72 0.00123 0.00000 -0.00045 0.00084 0.00039 0.00162 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.101472 0.001800 NO RMS Displacement 0.023481 0.001200 NO Predicted change in Energy=-1.771530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038965 0.170966 0.024053 2 6 0 -0.030987 0.273446 1.503389 3 6 0 1.293619 0.170966 2.162112 4 6 0 1.392601 0.228367 3.507231 5 6 0 2.618643 0.142023 4.298400 6 6 0 2.518500 -0.142350 5.671502 7 6 0 3.660207 -0.255928 6.463241 8 6 0 4.924269 -0.078522 5.897072 9 6 0 5.036708 0.219701 4.535440 10 6 0 3.897130 0.331897 3.742878 11 1 0 3.997912 0.591279 2.691453 12 1 0 6.017985 0.373707 4.092641 13 1 0 5.816288 -0.161806 6.513179 14 1 0 3.563557 -0.481269 7.522620 15 1 0 1.533394 -0.280657 6.113767 16 1 0 0.454370 0.329375 4.055352 17 1 0 2.169554 0.034771 1.530728 18 8 0 -1.073555 0.429318 2.153188 19 6 0 -1.202991 0.228367 -0.657258 20 6 0 -1.373288 0.142023 -2.106439 21 6 0 -0.311451 0.331897 -3.009565 22 6 0 -0.521081 0.219701 -4.381735 23 6 0 -1.793051 -0.078522 -4.880508 24 6 0 -2.858093 -0.255928 -3.995022 25 6 0 -2.650140 -0.142350 -2.621304 26 1 0 -3.481079 -0.280657 -1.931686 27 1 0 -3.851752 -0.481269 -4.374846 28 1 0 -1.953298 -0.161806 -5.952706 29 1 0 0.308652 0.373707 -5.067680 30 1 0 0.676887 0.591279 -2.636954 31 1 0 -2.108320 0.329375 -0.056347 32 1 0 0.913679 0.034771 -0.484257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482902 0.000000 3 C 2.519340 1.482902 0.000000 4 C 3.766324 2.458458 1.349976 0.000000 5 C 5.033265 3.853557 2.514011 1.461706 0.000000 6 C 6.207453 4.903666 3.730190 2.467620 1.405811 7 C 7.438364 6.205263 4.927747 3.756937 2.435110 8 C 7.693391 6.631960 5.214766 4.275301 2.814303 9 C 6.790982 5.905739 4.432356 3.786397 2.430897 10 C 5.417416 4.522038 3.050080 2.517720 1.406835 11 H 4.856753 4.212427 2.787484 2.754059 2.164831 12 H 7.299394 6.580604 5.107610 4.664548 3.413436 13 H 8.746626 7.712202 6.284668 5.362552 3.901601 14 H 8.344584 7.051347 5.857737 4.619522 3.417155 15 H 6.305623 4.899990 3.984599 2.659503 2.156845 16 H 4.064461 2.598310 2.076967 1.091292 2.185921 17 H 2.676971 2.213615 1.088328 2.132533 2.805921 18 O 2.381247 1.238340 2.381247 2.820592 4.279813 19 C 1.349976 2.458458 3.766324 4.907144 6.258665 20 C 2.514011 3.853557 5.033265 6.258665 7.547018 21 C 3.050080 4.522038 5.417416 6.736701 7.875777 22 C 4.432356 5.905739 6.790982 8.117760 9.230853 23 C 5.214766 6.631960 7.693391 8.977568 10.186464 24 C 4.927747 6.205263 7.438364 8.636362 9.946550 25 C 3.730190 4.903666 6.207453 7.351199 8.701910 26 H 3.984599 4.899990 6.305623 7.320770 8.729217 27 H 5.857737 7.051347 8.344584 9.493891 10.838806 28 H 6.284668 7.712202 8.746626 10.041796 11.228541 29 H 5.107610 6.580604 7.299394 8.644371 9.649517 30 H 2.787484 4.212427 4.856753 6.196366 7.216050 31 H 2.076967 2.598310 4.064461 4.996572 6.429860 32 H 1.088328 2.213615 2.676971 4.024775 5.078604 6 7 8 9 10 6 C 0.000000 7 C 1.394004 0.000000 8 C 2.417163 1.396378 0.000000 9 C 2.786232 2.416070 1.398434 0.000000 10 C 2.417668 2.793215 2.421572 1.392617 0.000000 11 H 3.406987 3.880489 3.403346 2.148827 1.087626 12 H 3.873695 3.402250 2.157938 1.087518 2.149909 13 H 3.403557 2.158712 1.087301 2.159802 3.406095 14 H 2.152591 1.087384 2.157812 3.403642 3.880588 15 H 1.088651 2.155476 3.403799 3.874878 3.403466 16 H 2.663663 4.051901 4.851630 4.608724 3.456913 17 H 4.159224 5.161031 5.163937 4.157291 2.822483 18 O 5.060454 6.438527 7.088615 6.561584 5.219609 19 C 7.351199 8.636362 8.977568 8.117760 6.736701 20 C 8.701910 9.946550 10.186464 9.230853 7.875777 21 C 9.143000 10.288521 10.339699 9.248919 7.956610 22 C 10.508934 11.632837 11.635920 10.507380 9.248919 23 C 11.399055 12.587698 12.699551 11.635920 10.339699 24 C 11.061751 12.323292 12.587698 11.632837 10.288521 25 C 9.771667 11.061751 11.399055 10.508934 9.143000 26 H 9.686204 11.021496 11.488262 10.706389 9.328122 27 H 11.900592 13.188801 13.516399 12.605130 11.251838 28 H 12.454700 13.626300 13.701280 12.609795 11.334707 29 H 10.976327 12.024621 11.905217 10.705052 9.513403 30 H 8.541673 9.614131 9.556070 8.401747 7.151188 31 H 7.378227 8.724879 9.223171 8.493996 7.106303 32 H 6.363976 7.476340 7.537839 6.498533 5.182464 11 12 13 14 15 11 H 0.000000 12 H 2.468069 0.000000 13 H 4.298746 2.487260 0.000000 14 H 4.967817 4.303483 2.489141 0.000000 15 H 4.306547 4.962328 4.303119 2.479249 0.000000 16 H 3.805983 5.563917 5.918812 4.727170 2.402811 17 H 2.236040 4.635590 6.177551 6.173517 4.637719 18 O 5.102523 7.352178 8.174894 7.152816 4.794417 19 C 6.196366 8.644371 10.041796 9.493891 7.320770 20 C 7.216050 9.649517 11.228541 10.838806 8.729217 21 C 7.151188 9.513403 11.334707 11.251838 9.328122 22 C 8.401747 10.705052 12.609795 12.605130 10.706389 23 C 9.556070 11.905217 13.701280 13.516399 11.488262 24 C 9.614131 12.024621 13.626300 13.188801 11.021496 25 C 8.541673 10.976327 12.454700 11.900592 9.686204 26 H 8.835665 11.267339 12.560689 11.791991 9.480203 27 H 10.616033 13.032308 14.564414 14.019148 11.791991 28 H 10.521669 12.834996 14.688933 14.564414 12.560689 29 H 8.594307 10.793885 12.834996 13.032308 11.267339 30 H 6.278624 8.594307 10.521669 10.616033 8.835665 31 H 6.701124 9.124303 10.305306 9.500951 7.190585 32 H 4.461763 6.864169 8.546247 8.449748 6.634565 16 17 18 19 20 16 H 0.000000 17 H 3.066329 0.000000 18 O 2.441879 3.325790 0.000000 19 C 4.996572 4.024775 2.820592 0.000000 20 C 6.429860 5.078604 4.279813 1.461706 0.000000 21 C 7.106303 5.182464 5.219609 2.517720 1.406835 22 C 8.493996 6.498533 6.561584 3.786397 2.430897 23 C 9.223171 7.537839 7.088615 4.275301 2.814303 24 C 8.724879 7.476340 6.438527 3.756937 2.435110 25 C 7.378227 6.363976 5.060454 2.467620 1.405811 26 H 7.190585 6.634565 4.794417 2.659503 2.156845 27 H 9.500951 8.449748 7.152816 4.619522 3.417155 28 H 10.305306 8.546247 8.174894 5.362552 3.901601 29 H 9.124303 6.864169 7.352178 4.664548 3.413436 30 H 6.701124 4.461763 5.102523 2.754059 2.164831 31 H 4.844940 4.572287 2.441879 1.091292 2.185921 32 H 4.572287 2.374318 3.325790 2.132533 2.805921 21 22 23 24 25 21 C 0.000000 22 C 1.392617 0.000000 23 C 2.421572 1.398434 0.000000 24 C 2.793215 2.416070 1.396378 0.000000 25 C 2.417668 2.786232 2.417163 1.394004 0.000000 26 H 3.403466 3.874878 3.403799 2.155476 1.088651 27 H 3.880588 3.403642 2.157812 1.087384 2.152591 28 H 3.406095 2.159802 1.087301 2.158712 3.403557 29 H 2.149909 1.087518 2.157938 3.402250 3.873695 30 H 1.087626 2.148827 3.403346 3.880489 3.406987 31 H 3.456913 4.608724 4.851630 4.051901 2.663663 32 H 2.822483 4.157291 5.163937 5.161031 4.159224 26 27 28 29 30 26 H 0.000000 27 H 2.479249 0.000000 28 H 4.303119 2.489141 0.000000 29 H 4.962328 4.303483 2.487260 0.000000 30 H 4.306547 4.967817 4.298746 2.468069 0.000000 31 H 2.402811 4.727170 5.918812 5.563917 3.805983 32 H 4.637719 6.173517 6.177551 4.635590 2.236040 31 32 31 H 0.000000 32 H 3.066329 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.141108 -0.067992 1.259670 2 6 0 -0.913520 -0.192930 0.000000 3 6 0 -0.141108 -0.067992 -1.259670 4 6 0 -0.766666 -0.143570 -2.453572 5 6 0 -0.147424 -0.039220 -3.773509 6 6 0 -0.966609 0.221500 -4.885833 7 6 0 -0.420000 0.350988 -6.161646 8 6 0 0.956796 0.213462 -6.349776 9 6 0 1.780749 -0.060976 -5.253690 10 6 0 1.236341 -0.189018 -3.978305 11 1 0 1.885266 -0.429677 -3.139312 12 1 0 2.851752 -0.183967 -5.396943 13 1 0 1.385333 0.309216 -7.344466 14 1 0 -1.068638 0.557601 -7.009574 15 1 0 -2.040121 0.328713 -4.740101 16 1 0 -1.849441 -0.276043 -2.422470 17 1 0 0.931823 0.099396 -1.187159 18 8 0 -2.136972 -0.384372 0.000000 19 6 0 -0.766666 -0.143570 2.453572 20 6 0 -0.147424 -0.039220 3.773509 21 6 0 1.236341 -0.189018 3.978305 22 6 0 1.780749 -0.060976 5.253690 23 6 0 0.956796 0.213462 6.349776 24 6 0 -0.420000 0.350988 6.161646 25 6 0 -0.966609 0.221500 4.885833 26 1 0 -2.040121 0.328713 4.740101 27 1 0 -1.068638 0.557601 7.009574 28 1 0 1.385333 0.309216 7.344466 29 1 0 2.851752 -0.183967 5.396943 30 1 0 1.885266 -0.429677 3.139312 31 1 0 -1.849441 -0.276043 2.422470 32 1 0 0.931823 0.099396 1.187159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5915211 0.1154918 0.1081962 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.3775754104 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.24D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000527 Ang= 0.06 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755370554 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715772148 words. Actual scratch disk usage= 696948468 words. GetIJB would need an additional 58456747 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172168387D+00 E2= -0.3117081976D+00 alpha-beta T2 = 0.6110222189D+00 E2= -0.1694726690D+01 beta-beta T2 = 0.1172168387D+00 E2= -0.3117081976D+00 ANorm= 0.1358475578D+01 E2 = -0.2318143085D+01 EUMP2 = -0.72907351363878D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.15D-04 Max=9.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.82D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.29D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.64D-06 Max=2.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.85D-06 Max=7.04D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.27D-07 Max=2.74D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-07 Max=7.38D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.31D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-09 Max=2.92D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.89D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.91D-10 Max=4.67D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.51D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.66D-11 Max=4.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000040443 -0.000024377 -0.000010292 2 6 0.000060538 0.000027710 -0.000037731 3 6 -0.000008573 -0.000024377 0.000040842 4 6 -0.000001635 0.000092832 -0.000042729 5 6 0.000010999 -0.000069603 0.000007880 6 6 0.000005660 0.000034127 -0.000012722 7 6 0.000012396 -0.000041760 -0.000017269 8 6 -0.000014390 0.000035217 0.000009096 9 6 -0.000017343 -0.000062077 -0.000029564 10 6 0.000018141 0.000065562 0.000020226 11 1 0.000022546 0.000035818 0.000034863 12 1 -0.000004066 0.000015771 0.000004786 13 1 -0.000002179 -0.000005636 0.000003172 14 1 0.000002454 0.000008879 -0.000001252 15 1 -0.000001680 -0.000004521 -0.000001847 16 1 0.000044777 0.000019462 -0.000039206 17 1 -0.000074155 -0.000070104 0.000049512 18 8 -0.000027236 -0.000086890 0.000016975 19 6 0.000037641 0.000092832 0.000020287 20 6 -0.000002230 -0.000069603 -0.000013345 21 6 -0.000010168 0.000065562 -0.000025195 22 6 0.000018903 -0.000062077 0.000028591 23 6 -0.000014505 0.000035217 0.000008913 24 6 0.000020964 -0.000041760 -0.000003523 25 6 0.000013915 0.000034127 0.000000522 26 1 0.000000918 -0.000004521 0.000002322 27 1 0.000002205 0.000008879 -0.000001651 28 1 -0.000003807 -0.000005636 0.000000559 29 1 -0.000006087 0.000015771 0.000001543 30 1 -0.000021369 0.000035818 -0.000035596 31 1 0.000054920 0.000019462 -0.000022932 32 1 -0.000077112 -0.000070104 0.000044768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092832 RMS 0.000035478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082900 RMS 0.000031500 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.69D-05 DEPred=-1.77D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 8.0994D-01 2.1773D-01 Trust test= 1.52D+00 RLast= 7.26D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00373 0.00977 0.01272 0.01765 Eigenvalues --- 0.01773 0.01842 0.01859 0.01972 0.02000 Eigenvalues --- 0.02010 0.02036 0.02072 0.02074 0.02088 Eigenvalues --- 0.02090 0.02112 0.02119 0.02122 0.02125 Eigenvalues --- 0.02133 0.02136 0.02148 0.02150 0.02153 Eigenvalues --- 0.02213 0.02667 0.02680 0.04420 0.15946 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16040 0.16542 0.21979 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22083 Eigenvalues --- 0.23096 0.23470 0.23501 0.25000 0.25000 Eigenvalues --- 0.25152 0.25461 0.33996 0.34049 0.34107 Eigenvalues --- 0.34114 0.34125 0.34890 0.34892 0.34947 Eigenvalues --- 0.34948 0.35003 0.35010 0.35050 0.35051 Eigenvalues --- 0.35103 0.35104 0.36746 0.37011 0.37940 Eigenvalues --- 0.41190 0.41198 0.41680 0.41713 0.44915 Eigenvalues --- 0.45004 0.45259 0.45419 0.46188 0.46205 Eigenvalues --- 0.46749 0.46791 0.53905 0.58021 0.91194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.75163045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15200 1.30306 -2.79748 1.54076 -0.19834 Iteration 1 RMS(Cart)= 0.01800236 RMS(Int)= 0.00016136 Iteration 2 RMS(Cart)= 0.00031802 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000604 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80228 0.00000 -0.00030 0.00005 -0.00025 2.80202 R2 2.55109 -0.00005 0.00008 -0.00007 0.00001 2.55110 R3 2.05664 -0.00008 -0.00024 0.00020 -0.00003 2.05661 R4 2.80228 0.00000 -0.00030 0.00005 -0.00025 2.80202 R5 2.34012 0.00002 0.00112 -0.00060 0.00051 2.34064 R6 2.55109 -0.00005 0.00008 -0.00007 0.00001 2.55110 R7 2.05664 -0.00008 -0.00024 0.00020 -0.00003 2.05661 R8 2.76222 0.00004 -0.00080 0.00102 0.00022 2.76244 R9 2.06224 -0.00006 -0.00032 0.00014 -0.00018 2.06206 R10 2.65660 -0.00002 0.00011 -0.00023 -0.00012 2.65648 R11 2.65853 0.00002 -0.00041 0.00032 -0.00010 2.65844 R12 2.63429 -0.00001 -0.00009 0.00005 -0.00004 2.63425 R13 2.05725 0.00000 -0.00001 0.00002 0.00001 2.05726 R14 2.63877 -0.00003 0.00012 0.00000 0.00012 2.63889 R15 2.05486 0.00000 0.00003 -0.00002 0.00001 2.05487 R16 2.64266 -0.00001 0.00004 -0.00021 -0.00017 2.64248 R17 2.05470 0.00000 -0.00005 0.00004 -0.00001 2.05469 R18 2.63166 -0.00003 0.00000 0.00016 0.00016 2.63182 R19 2.05511 0.00000 0.00002 -0.00001 0.00001 2.05512 R20 2.05532 -0.00002 0.00026 -0.00026 0.00000 2.05531 R21 2.76222 0.00004 -0.00080 0.00102 0.00022 2.76244 R22 2.06224 -0.00006 -0.00032 0.00014 -0.00018 2.06206 R23 2.65853 0.00002 -0.00041 0.00032 -0.00010 2.65844 R24 2.65660 -0.00002 0.00011 -0.00023 -0.00012 2.65648 R25 2.63166 -0.00003 0.00000 0.00016 0.00016 2.63182 R26 2.05532 -0.00002 0.00026 -0.00026 0.00000 2.05531 R27 2.64266 -0.00001 0.00004 -0.00021 -0.00017 2.64248 R28 2.05511 0.00000 0.00002 -0.00001 0.00001 2.05512 R29 2.63877 -0.00003 0.00012 0.00000 0.00012 2.63889 R30 2.05470 0.00000 -0.00005 0.00004 -0.00001 2.05469 R31 2.63429 -0.00001 -0.00009 0.00005 -0.00004 2.63425 R32 2.05486 0.00000 0.00003 -0.00002 0.00001 2.05487 R33 2.05725 0.00000 -0.00001 0.00002 0.00001 2.05726 A1 2.10038 0.00002 -0.00018 0.00068 0.00052 2.10089 A2 2.05994 -0.00001 0.00089 -0.00014 0.00076 2.06071 A3 2.12276 -0.00001 -0.00071 -0.00057 -0.00126 2.12150 A4 2.02993 0.00003 0.00162 -0.00085 0.00076 2.03069 A5 2.12662 -0.00002 -0.00079 0.00043 -0.00037 2.12625 A6 2.12662 -0.00002 -0.00079 0.00043 -0.00037 2.12625 A7 2.10038 0.00002 -0.00018 0.00068 0.00052 2.10089 A8 2.05994 -0.00001 0.00089 -0.00014 0.00076 2.06071 A9 2.12276 -0.00001 -0.00071 -0.00057 -0.00126 2.12150 A10 2.21218 0.00008 -0.00328 0.00002 -0.00326 2.20892 A11 2.02791 -0.00005 0.00031 0.00042 0.00073 2.02864 A12 2.04288 -0.00003 0.00297 -0.00052 0.00245 2.04533 A13 2.07244 -0.00005 0.00146 -0.00014 0.00132 2.07376 A14 2.14188 0.00007 -0.00190 0.00024 -0.00166 2.14023 A15 2.06886 -0.00002 0.00044 -0.00010 0.00034 2.06919 A16 2.10934 0.00001 -0.00034 -0.00005 -0.00039 2.10895 A17 2.07940 -0.00001 0.00016 -0.00002 0.00014 2.07954 A18 2.09443 0.00000 0.00017 0.00006 0.00024 2.09466 A19 2.09529 0.00000 0.00004 0.00012 0.00016 2.09545 A20 2.09142 0.00000 -0.00004 0.00000 -0.00004 2.09138 A21 2.09648 0.00000 0.00000 -0.00013 -0.00013 2.09635 A22 2.08824 0.00000 0.00002 0.00007 0.00009 2.08834 A23 2.09807 0.00000 0.00023 -0.00021 0.00003 2.09810 A24 2.09682 0.00001 -0.00027 0.00015 -0.00012 2.09670 A25 2.10079 0.00001 0.00000 -0.00017 -0.00018 2.10061 A26 2.09347 0.00000 0.00006 -0.00005 0.00001 2.09348 A27 2.08889 0.00000 -0.00007 0.00022 0.00015 2.08904 A28 2.10371 0.00000 -0.00020 0.00012 -0.00007 2.10363 A29 2.09223 0.00003 -0.00081 0.00005 -0.00074 2.09149 A30 2.08698 -0.00003 0.00101 -0.00021 0.00082 2.08779 A31 2.21218 0.00008 -0.00328 0.00002 -0.00326 2.20892 A32 2.02791 -0.00005 0.00031 0.00042 0.00073 2.02864 A33 2.04288 -0.00003 0.00297 -0.00052 0.00245 2.04533 A34 2.14188 0.00007 -0.00190 0.00024 -0.00166 2.14023 A35 2.07244 -0.00005 0.00146 -0.00014 0.00132 2.07376 A36 2.06886 -0.00002 0.00044 -0.00010 0.00034 2.06919 A37 2.10371 0.00000 -0.00020 0.00012 -0.00007 2.10363 A38 2.09223 0.00003 -0.00081 0.00005 -0.00074 2.09149 A39 2.08698 -0.00003 0.00101 -0.00021 0.00082 2.08779 A40 2.10079 0.00001 0.00000 -0.00017 -0.00018 2.10061 A41 2.08889 0.00000 -0.00007 0.00022 0.00015 2.08904 A42 2.09347 0.00000 0.00006 -0.00005 0.00001 2.09348 A43 2.08824 0.00000 0.00002 0.00007 0.00009 2.08834 A44 2.09682 0.00001 -0.00027 0.00015 -0.00012 2.09670 A45 2.09807 0.00000 0.00023 -0.00021 0.00003 2.09810 A46 2.09529 0.00000 0.00004 0.00012 0.00016 2.09545 A47 2.09648 0.00000 0.00000 -0.00013 -0.00013 2.09635 A48 2.09142 0.00000 -0.00004 0.00000 -0.00004 2.09138 A49 2.10934 0.00001 -0.00034 -0.00005 -0.00039 2.10895 A50 2.07940 -0.00001 0.00016 -0.00002 0.00014 2.07954 A51 2.09443 0.00000 0.00017 0.00006 0.00024 2.09466 D1 3.11989 0.00008 0.01191 0.00449 0.01641 3.13630 D2 -0.01564 0.00005 0.00959 0.00400 0.01360 -0.00205 D3 -0.00633 0.00006 0.00880 0.00617 0.01497 0.00864 D4 3.14132 0.00004 0.00649 0.00568 0.01216 -3.12971 D5 -3.14108 -0.00003 -0.00200 0.00040 -0.00160 3.14051 D6 -0.02285 -0.00004 -0.00199 -0.00340 -0.00538 -0.02824 D7 -0.01542 -0.00001 0.00126 -0.00133 -0.00009 -0.01551 D8 3.10281 -0.00003 0.00127 -0.00514 -0.00387 3.09893 D9 -3.11989 -0.00008 -0.01191 -0.00449 -0.01641 -3.13630 D10 0.00633 -0.00006 -0.00880 -0.00617 -0.01497 -0.00864 D11 0.01564 -0.00005 -0.00959 -0.00400 -0.01360 0.00205 D12 -3.14132 -0.00004 -0.00649 -0.00568 -0.01216 3.12971 D13 3.14108 0.00003 0.00200 -0.00040 0.00160 -3.14051 D14 0.02285 0.00004 0.00199 0.00340 0.00538 0.02824 D15 0.01542 0.00001 -0.00126 0.00133 0.00009 0.01551 D16 -3.10281 0.00003 -0.00127 0.00514 0.00387 -3.09893 D17 -2.84410 0.00006 0.02397 0.01030 0.03427 -2.80983 D18 0.29755 0.00008 0.02632 0.01009 0.03641 0.33396 D19 0.27395 0.00005 0.02396 0.00648 0.03043 0.30438 D20 -2.86758 0.00006 0.02631 0.00627 0.03257 -2.83501 D21 3.12358 -0.00001 -0.00027 -0.00104 -0.00130 3.12229 D22 -0.01113 0.00001 0.00111 -0.00027 0.00085 -0.01028 D23 -0.01807 -0.00002 -0.00251 -0.00084 -0.00335 -0.02142 D24 3.13040 -0.00001 -0.00113 -0.00007 -0.00120 3.12920 D25 -3.12500 0.00001 0.00009 0.00100 0.00110 -3.12390 D26 0.04162 0.00002 -0.00143 0.00246 0.00104 0.04266 D27 0.01666 0.00002 0.00244 0.00079 0.00323 0.01989 D28 -3.09991 0.00003 0.00091 0.00225 0.00317 -3.09673 D29 0.00711 0.00001 0.00160 0.00057 0.00217 0.00928 D30 -3.13627 0.00000 0.00183 -0.00041 0.00142 -3.13486 D31 -3.14142 0.00000 0.00021 -0.00021 0.00000 -3.14142 D32 -0.00162 -0.00001 0.00043 -0.00119 -0.00075 -0.00237 D33 0.00556 -0.00001 -0.00058 -0.00022 -0.00081 0.00476 D34 3.13646 -0.00001 -0.00203 0.00078 -0.00126 3.13520 D35 -3.13424 0.00000 -0.00081 0.00076 -0.00005 -3.13429 D36 -0.00334 0.00000 -0.00226 0.00175 -0.00050 -0.00384 D37 -0.00693 0.00001 0.00052 0.00018 0.00070 -0.00623 D38 3.12544 -0.00001 -0.00079 -0.00100 -0.00179 3.12366 D39 -3.13783 0.00001 0.00197 -0.00082 0.00115 -3.13668 D40 -0.00546 -0.00001 0.00065 -0.00199 -0.00134 -0.00680 D41 -0.00436 -0.00001 -0.00148 -0.00047 -0.00195 -0.00630 D42 3.11228 -0.00002 0.00000 -0.00192 -0.00191 3.11037 D43 -3.13676 0.00000 -0.00016 0.00070 0.00054 -3.13622 D44 -0.02012 0.00000 0.00131 -0.00075 0.00057 -0.01954 D45 -0.29755 -0.00008 -0.02632 -0.01009 -0.03641 -0.33396 D46 2.84410 -0.00006 -0.02397 -0.01030 -0.03427 2.80983 D47 2.86758 -0.00006 -0.02631 -0.00627 -0.03257 2.83501 D48 -0.27395 -0.00005 -0.02396 -0.00648 -0.03043 -0.30438 D49 3.12500 -0.00001 -0.00009 -0.00100 -0.00110 3.12390 D50 -0.04162 -0.00002 0.00143 -0.00246 -0.00104 -0.04266 D51 -0.01666 -0.00002 -0.00244 -0.00079 -0.00323 -0.01989 D52 3.09991 -0.00003 -0.00091 -0.00225 -0.00317 3.09673 D53 -3.12358 0.00001 0.00027 0.00104 0.00130 -3.12229 D54 0.01113 -0.00001 -0.00111 0.00027 -0.00085 0.01028 D55 0.01807 0.00002 0.00251 0.00084 0.00335 0.02142 D56 -3.13040 0.00001 0.00113 0.00007 0.00120 -3.12920 D57 0.00436 0.00001 0.00148 0.00047 0.00195 0.00630 D58 3.13676 0.00000 0.00016 -0.00070 -0.00054 3.13622 D59 -3.11228 0.00002 0.00000 0.00192 0.00191 -3.11037 D60 0.02012 0.00000 -0.00131 0.00075 -0.00057 0.01954 D61 0.00693 -0.00001 -0.00052 -0.00018 -0.00070 0.00623 D62 3.13783 -0.00001 -0.00197 0.00082 -0.00115 3.13668 D63 -3.12544 0.00001 0.00079 0.00100 0.00179 -3.12366 D64 0.00546 0.00001 -0.00065 0.00199 0.00134 0.00680 D65 -0.00556 0.00001 0.00058 0.00022 0.00081 -0.00476 D66 3.13424 0.00000 0.00081 -0.00076 0.00005 3.13429 D67 -3.13646 0.00001 0.00203 -0.00078 0.00126 -3.13520 D68 0.00334 0.00000 0.00226 -0.00175 0.00050 0.00384 D69 -0.00711 -0.00001 -0.00160 -0.00057 -0.00217 -0.00928 D70 3.14142 0.00000 -0.00021 0.00021 0.00000 3.14142 D71 3.13627 0.00000 -0.00183 0.00041 -0.00142 3.13486 D72 0.00162 0.00001 -0.00043 0.00119 0.00075 0.00237 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.089613 0.001800 NO RMS Displacement 0.018073 0.001200 NO Predicted change in Energy=-1.663527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047575 0.154334 0.029205 2 6 0 -0.037624 0.268659 1.507526 3 6 0 1.285201 0.154334 2.167573 4 6 0 1.387443 0.240302 3.510931 5 6 0 2.615568 0.148268 4.298436 6 6 0 2.520668 -0.144862 5.670005 7 6 0 3.665753 -0.265129 6.455820 8 6 0 4.927540 -0.083260 5.885846 9 6 0 5.034529 0.225213 4.526155 10 6 0 3.891548 0.344006 3.739328 11 1 0 3.986951 0.613016 2.689824 12 1 0 6.013925 0.384327 4.080986 13 1 0 5.822059 -0.170625 6.497741 14 1 0 3.573574 -0.498506 7.513862 15 1 0 1.537349 -0.286635 6.115145 16 1 0 0.452299 0.367614 4.058661 17 1 0 2.158170 -0.012650 1.539513 18 8 0 -1.077905 0.446383 2.155899 19 6 0 -1.208585 0.240302 -0.654257 20 6 0 -1.374675 0.148268 -2.103694 21 6 0 -0.310723 0.344006 -3.002991 22 6 0 -0.513704 0.225213 -4.375689 23 6 0 -1.781532 -0.083260 -4.878501 24 6 0 -2.848987 -0.265129 -3.996733 25 6 0 -2.647840 -0.144862 -2.622592 26 1 0 -3.480574 -0.286635 -1.935844 27 1 0 -3.839477 -0.498506 -4.379982 28 1 0 -1.936896 -0.170625 -5.951088 29 1 0 0.317327 0.384327 -5.058901 30 1 0 0.673522 0.613016 -2.626396 31 1 0 -2.112203 0.367614 -0.055946 32 1 0 0.900777 -0.012650 -0.477906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482768 0.000000 3 C 2.519704 1.482768 0.000000 4 C 3.766840 2.458710 1.349983 0.000000 5 C 5.031769 3.852675 2.512069 1.461823 0.000000 6 C 6.205160 4.903274 3.725980 2.468633 1.405749 7 C 7.434120 6.203673 4.922605 3.757463 2.434767 8 C 7.688203 6.629208 5.210435 4.275184 2.814016 9 C 6.786410 5.902606 4.430056 3.785782 2.430874 10 C 5.414581 4.519405 3.049498 2.516637 1.406784 11 H 4.854553 4.208755 2.789729 2.751468 2.164328 12 H 7.294629 6.577030 5.106357 4.663694 3.413479 13 H 8.740719 7.709158 6.280051 5.362436 3.901310 14 H 8.340204 7.050204 5.851979 4.620440 3.416878 15 H 6.304372 4.900923 3.980120 2.661215 2.156879 16 H 4.065941 2.599637 2.077361 1.091197 2.187541 17 H 2.678474 2.213972 1.088310 2.131782 2.801208 18 O 2.381113 1.238612 2.381113 2.820731 4.280314 19 C 1.349983 2.458710 3.766840 4.907968 6.257938 20 C 2.512069 3.852675 5.031769 6.257938 7.543826 21 C 3.049498 4.519405 5.414581 6.732437 7.868439 22 C 4.430056 5.902606 6.786410 8.112544 9.221644 23 C 5.210435 6.629208 7.688203 8.973832 10.178618 24 C 4.922605 6.203673 7.434120 8.635267 9.941936 25 C 3.725980 4.903274 6.205160 7.352004 8.700001 26 H 3.980120 4.900923 6.304372 7.324112 8.730312 27 H 5.851979 7.050204 8.340204 9.493843 10.835169 28 H 6.280051 7.709158 8.740719 10.037425 11.219597 29 H 5.106357 6.577030 7.294629 8.637588 9.638330 30 H 2.789729 4.208755 4.854553 6.189942 7.206999 31 H 2.077361 2.599637 4.065941 4.998634 6.431219 32 H 1.088310 2.213972 2.678474 4.026369 5.077386 6 7 8 9 10 6 C 0.000000 7 C 1.393983 0.000000 8 C 2.417315 1.396442 0.000000 9 C 2.786547 2.416111 1.398343 0.000000 10 C 2.417812 2.793091 2.421440 1.392700 0.000000 11 H 3.406735 3.880339 3.403537 2.149401 1.087625 12 H 3.873998 3.402284 2.157867 1.087524 2.150079 13 H 3.403674 2.158783 1.087297 2.159640 3.405959 14 H 2.152553 1.087389 2.157797 3.403609 3.880469 15 H 1.088654 2.155604 3.404017 3.875197 3.403596 16 H 2.671556 4.058697 4.854860 4.608217 3.454123 17 H 4.148475 5.148459 5.154125 4.153318 2.823294 18 O 5.064409 6.441884 7.089316 6.559641 5.216627 19 C 7.352004 8.635267 8.973832 8.112544 6.732437 20 C 8.700001 9.941936 10.178618 9.221644 7.868439 21 C 9.136554 10.278741 10.326344 9.234385 7.944681 22 C 10.500492 11.620236 11.619010 10.489315 9.234385 23 C 11.392264 12.576678 12.683958 11.619010 10.326344 24 C 11.058639 12.316563 12.576678 11.620236 10.278741 25 C 9.771419 11.058639 11.392264 10.500492 9.136554 26 H 9.689373 11.022272 11.485494 10.701701 9.324885 27 H 11.898687 13.183230 13.506304 12.593294 11.242855 28 H 12.446700 13.613595 13.683607 12.590873 11.319884 29 H 10.965591 12.009270 11.885293 10.684129 9.496606 30 H 8.533264 9.602668 9.541474 8.386165 7.137962 31 H 7.383267 8.728587 9.223132 8.490684 7.102795 32 H 6.359114 7.468962 7.531078 6.495006 5.182372 11 12 13 14 15 11 H 0.000000 12 H 2.469060 0.000000 13 H 4.299064 2.487064 0.000000 14 H 4.967666 4.303411 2.489115 0.000000 15 H 4.306129 4.962633 4.303322 2.479418 0.000000 16 H 3.798381 5.561696 5.922258 4.736131 2.415471 17 H 2.249247 4.635032 6.167096 6.158918 4.625678 18 O 5.095646 7.348733 8.175684 7.157991 4.801302 19 C 6.189942 8.637588 10.037425 9.493843 7.324112 20 C 7.206999 9.638330 11.219597 10.835169 8.730312 21 C 7.137962 9.496606 11.319884 11.242855 9.324885 22 C 8.386165 10.684129 12.590873 12.593294 10.701701 23 C 9.541474 11.885293 13.683607 13.506304 11.485494 24 C 9.602668 12.009270 13.613595 13.183230 11.022272 25 C 8.533264 10.965591 12.446700 11.898687 9.689373 26 H 8.830069 11.260460 12.556983 11.794187 9.486727 27 H 10.605217 13.017562 14.552583 14.014880 11.794187 28 H 10.505780 12.812729 14.668835 14.552583 12.556983 29 H 8.576781 10.769808 12.812729 13.017562 11.260460 30 H 6.264264 8.576781 10.505780 10.605217 8.830069 31 H 6.693217 9.118577 10.305000 9.506851 7.199280 32 H 4.466591 6.861878 8.538362 8.440868 6.629375 16 17 18 19 20 16 H 0.000000 17 H 3.066056 0.000000 18 O 2.442997 3.326083 0.000000 19 C 4.998634 4.026369 2.820731 0.000000 20 C 6.431219 5.077386 4.280314 1.461823 0.000000 21 C 7.102795 5.182372 5.216627 2.516637 1.406784 22 C 8.490684 6.495006 6.559641 3.785782 2.430874 23 C 9.223132 7.531078 7.089316 4.275184 2.814016 24 C 8.728587 7.468962 6.441884 3.757463 2.434767 25 C 7.383267 6.359114 5.064409 2.468633 1.405749 26 H 7.199280 6.629375 4.801302 2.661215 2.156879 27 H 9.506851 8.440868 7.157991 4.620440 3.416878 28 H 10.305000 8.538362 8.175684 5.362436 3.901310 29 H 9.118577 6.861878 7.348733 4.663694 3.413479 30 H 6.693217 4.466591 5.095646 2.751468 2.164328 31 H 4.848367 4.574514 2.442997 1.091197 2.187541 32 H 4.574514 2.377186 3.326083 2.131782 2.801208 21 22 23 24 25 21 C 0.000000 22 C 1.392700 0.000000 23 C 2.421440 1.398343 0.000000 24 C 2.793091 2.416111 1.396442 0.000000 25 C 2.417812 2.786547 2.417315 1.393983 0.000000 26 H 3.403596 3.875197 3.404017 2.155604 1.088654 27 H 3.880469 3.403609 2.157797 1.087389 2.152553 28 H 3.405959 2.159640 1.087297 2.158783 3.403674 29 H 2.150079 1.087524 2.157867 3.402284 3.873998 30 H 1.087625 2.149401 3.403537 3.880339 3.406735 31 H 3.454123 4.608217 4.854860 4.058697 2.671556 32 H 2.823294 4.153318 5.154125 5.148459 4.148475 26 27 28 29 30 26 H 0.000000 27 H 2.479418 0.000000 28 H 4.303322 2.489115 0.000000 29 H 4.962633 4.303411 2.487064 0.000000 30 H 4.306129 4.967666 4.299064 2.469060 0.000000 31 H 2.415471 4.736131 5.922258 5.561696 3.798381 32 H 4.625678 6.158918 6.167096 4.635032 2.249247 31 32 31 H 0.000000 32 H 3.066056 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.151209 -0.050445 1.259852 2 6 0 -0.921256 -0.186090 0.000000 3 6 0 -0.151209 -0.050445 -1.259852 4 6 0 -0.772385 -0.153608 -2.453984 5 6 0 -0.149452 -0.044327 -3.771913 6 6 0 -0.963257 0.226429 -4.885710 7 6 0 -0.410655 0.362010 -6.158281 8 6 0 0.966153 0.218113 -6.341979 9 6 0 1.784358 -0.067871 -5.244657 10 6 0 1.234035 -0.201914 -3.972340 11 1 0 1.877313 -0.453254 -3.132132 12 1 0 2.854986 -0.197464 -5.384904 13 1 0 1.399058 0.317473 -7.334418 14 1 0 -1.054729 0.577681 -7.007440 15 1 0 -2.036720 0.338596 -4.743363 16 1 0 -1.851791 -0.310793 -2.424184 17 1 0 0.916829 0.146113 -1.188593 18 8 0 -2.141675 -0.397601 0.000000 19 6 0 -0.772385 -0.153608 2.453984 20 6 0 -0.149452 -0.044327 3.771913 21 6 0 1.234035 -0.201914 3.972340 22 6 0 1.784358 -0.067871 5.244657 23 6 0 0.966153 0.218113 6.341979 24 6 0 -0.410655 0.362010 6.158281 25 6 0 -0.963257 0.226429 4.885710 26 1 0 -2.036720 0.338596 4.743363 27 1 0 -1.054729 0.577681 7.007440 28 1 0 1.399058 0.317473 7.334418 29 1 0 2.854986 -0.197464 5.384904 30 1 0 1.877313 -0.453254 3.132132 31 1 0 -1.851791 -0.310793 2.424184 32 1 0 0.916829 0.146113 1.188593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5827337 0.1156737 0.1083514 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.5343925131 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.24D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000808 Ang= 0.09 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. 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(RHF) = -726.755265500 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715772148 words. Actual scratch disk usage= 696948468 words. GetIJB would need an additional 58456975 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172218832D+00 E2= -0.3117259550D+00 alpha-beta T2 = 0.6110592001D+00 E2= -0.1694810250D+01 beta-beta T2 = 0.1172218832D+00 E2= -0.3117259550D+00 ANorm= 0.1358492903D+01 E2 = -0.2318262160D+01 EUMP2 = -0.72907352765931D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.15D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.80D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.63D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=7.07D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.25D-07 Max=2.74D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.39D-07 Max=7.39D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.45D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.30D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-09 Max=2.87D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.87D-10 Max=1.18D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.89D-10 Max=4.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.42D-11 Max=1.91D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.64D-11 Max=4.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000061498 0.000020313 -0.000091330 2 6 -0.000357911 0.000112525 0.000223074 3 6 0.000054908 0.000020313 0.000095437 4 6 0.000017346 -0.000140773 -0.000201456 5 6 0.000045029 0.000085583 0.000057380 6 6 -0.000028348 0.000011640 -0.000022521 7 6 0.000009814 -0.000056797 0.000013785 8 6 -0.000006852 0.000049319 -0.000007792 9 6 -0.000000601 -0.000003087 -0.000008592 10 6 -0.000051848 -0.000065841 -0.000020455 11 1 0.000006893 0.000052918 0.000003962 12 1 -0.000010463 0.000002649 -0.000003113 13 1 -0.000009018 -0.000035054 0.000010877 14 1 -0.000001454 0.000032127 0.000003254 15 1 0.000005774 -0.000000927 0.000009922 16 1 0.000046239 0.000046646 0.000059037 17 1 -0.000014202 -0.000009152 0.000019752 18 8 0.000275356 -0.000091654 -0.000171621 19 6 0.000188503 -0.000140773 0.000073157 20 6 -0.000031682 0.000085583 -0.000065699 21 6 -0.000004472 -0.000065841 0.000055557 22 6 0.000007449 -0.000003087 0.000004324 23 6 0.000003977 0.000049319 0.000009583 24 6 -0.000008053 -0.000056797 -0.000014882 25 6 0.000007733 0.000011640 0.000035370 26 1 -0.000006365 -0.000000927 -0.000009554 27 1 -0.000003562 0.000032127 -0.000000128 28 1 -0.000013737 -0.000035054 0.000003305 29 1 -0.000001813 0.000002649 0.000010765 30 1 -0.000000521 0.000052918 -0.000007934 31 1 -0.000032637 0.000046646 -0.000067515 32 1 -0.000023988 -0.000009152 0.000004051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357911 RMS 0.000074593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334255 RMS 0.000037849 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.40D-05 DEPred=-1.66D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.0994D-01 3.1318D-01 Trust test= 8.43D-01 RLast= 1.04D-01 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00312 0.00977 0.01272 0.01770 Eigenvalues --- 0.01773 0.01840 0.01858 0.01971 0.02010 Eigenvalues --- 0.02010 0.02043 0.02072 0.02074 0.02088 Eigenvalues --- 0.02089 0.02112 0.02122 0.02123 0.02126 Eigenvalues --- 0.02133 0.02136 0.02149 0.02150 0.02153 Eigenvalues --- 0.02220 0.02676 0.02680 0.04414 0.15947 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16035 0.16652 0.21870 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22047 Eigenvalues --- 0.22665 0.23470 0.23523 0.25000 0.25000 Eigenvalues --- 0.25257 0.25282 0.33996 0.34049 0.34107 Eigenvalues --- 0.34114 0.34154 0.34891 0.34892 0.34947 Eigenvalues --- 0.34948 0.35003 0.35010 0.35051 0.35051 Eigenvalues --- 0.35103 0.35104 0.36265 0.36746 0.37153 Eigenvalues --- 0.41190 0.41213 0.41681 0.41718 0.44915 Eigenvalues --- 0.45013 0.45259 0.45351 0.46188 0.46201 Eigenvalues --- 0.46749 0.46772 0.53905 0.56373 0.89490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.15725251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19442 -0.42333 0.25384 -0.17839 0.15345 Iteration 1 RMS(Cart)= 0.00418762 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 4.66D-11 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80202 0.00006 -0.00003 0.00020 0.00017 2.80220 R2 2.55110 -0.00010 -0.00009 -0.00016 -0.00025 2.55085 R3 2.05661 -0.00002 -0.00023 0.00018 -0.00005 2.05656 R4 2.80202 0.00006 -0.00003 0.00020 0.00017 2.80220 R5 2.34064 -0.00033 -0.00012 -0.00019 -0.00032 2.34032 R6 2.55110 -0.00010 -0.00009 -0.00016 -0.00025 2.55085 R7 2.05661 -0.00002 -0.00023 0.00018 -0.00005 2.05656 R8 2.76244 -0.00002 -0.00002 -0.00008 -0.00010 2.76234 R9 2.06206 0.00000 -0.00015 0.00013 -0.00003 2.06204 R10 2.65648 -0.00001 -0.00001 -0.00002 -0.00002 2.65646 R11 2.65844 -0.00005 -0.00001 -0.00014 -0.00014 2.65830 R12 2.63425 0.00000 -0.00002 0.00001 0.00000 2.63424 R13 2.05726 0.00000 -0.00001 0.00000 0.00000 2.05726 R14 2.63889 -0.00001 -0.00002 0.00002 0.00000 2.63890 R15 2.05487 0.00000 -0.00002 0.00001 -0.00001 2.05486 R16 2.64248 0.00002 -0.00001 0.00003 0.00002 2.64251 R17 2.05469 0.00000 -0.00001 0.00001 0.00000 2.05470 R18 2.63182 -0.00001 -0.00003 0.00003 0.00000 2.63182 R19 2.05512 -0.00001 -0.00001 -0.00001 -0.00002 2.05510 R20 2.05531 0.00001 -0.00005 0.00010 0.00005 2.05536 R21 2.76244 -0.00002 -0.00002 -0.00008 -0.00010 2.76234 R22 2.06206 0.00000 -0.00015 0.00013 -0.00003 2.06204 R23 2.65844 -0.00005 -0.00001 -0.00014 -0.00014 2.65830 R24 2.65648 -0.00001 -0.00001 -0.00002 -0.00002 2.65646 R25 2.63182 -0.00001 -0.00003 0.00003 0.00000 2.63182 R26 2.05531 0.00001 -0.00005 0.00010 0.00005 2.05536 R27 2.64248 0.00002 -0.00001 0.00003 0.00002 2.64251 R28 2.05512 -0.00001 -0.00001 -0.00001 -0.00002 2.05510 R29 2.63889 -0.00001 -0.00002 0.00002 0.00000 2.63890 R30 2.05469 0.00000 -0.00001 0.00001 0.00000 2.05470 R31 2.63425 0.00000 -0.00002 0.00001 0.00000 2.63424 R32 2.05487 0.00000 -0.00002 0.00001 -0.00001 2.05486 R33 2.05726 0.00000 -0.00001 0.00000 0.00000 2.05726 A1 2.10089 0.00005 0.00010 0.00010 0.00021 2.10110 A2 2.06071 -0.00002 -0.00010 0.00013 0.00003 2.06074 A3 2.12150 -0.00003 -0.00001 -0.00023 -0.00023 2.12127 A4 2.03069 -0.00008 0.00005 -0.00036 -0.00030 2.03039 A5 2.12625 0.00004 -0.00003 0.00018 0.00015 2.12640 A6 2.12625 0.00004 -0.00003 0.00018 0.00015 2.12640 A7 2.10089 0.00005 0.00010 0.00010 0.00021 2.10110 A8 2.06071 -0.00002 -0.00010 0.00013 0.00003 2.06074 A9 2.12150 -0.00003 -0.00001 -0.00023 -0.00023 2.12127 A10 2.20892 0.00005 0.00026 -0.00026 0.00000 2.20892 A11 2.02864 0.00005 -0.00014 0.00055 0.00041 2.02905 A12 2.04533 -0.00010 -0.00011 -0.00025 -0.00037 2.04496 A13 2.07376 -0.00002 -0.00008 0.00010 0.00001 2.07378 A14 2.14023 -0.00001 0.00011 -0.00028 -0.00017 2.14005 A15 2.06919 0.00003 -0.00003 0.00019 0.00016 2.06935 A16 2.10895 -0.00001 0.00002 -0.00009 -0.00007 2.10888 A17 2.07954 0.00002 -0.00001 0.00011 0.00010 2.07964 A18 2.09466 -0.00001 -0.00001 -0.00002 -0.00003 2.09463 A19 2.09545 -0.00002 -0.00001 -0.00003 -0.00004 2.09540 A20 2.09138 0.00001 0.00000 0.00002 0.00002 2.09140 A21 2.09635 0.00001 0.00001 0.00001 0.00003 2.09638 A22 2.08834 0.00001 0.00000 0.00005 0.00004 2.08838 A23 2.09810 -0.00003 -0.00001 -0.00013 -0.00013 2.09797 A24 2.09670 0.00002 0.00001 0.00008 0.00009 2.09679 A25 2.10061 0.00000 0.00001 -0.00001 0.00000 2.10061 A26 2.09348 0.00001 0.00000 0.00004 0.00004 2.09352 A27 2.08904 -0.00001 -0.00001 -0.00003 -0.00004 2.08899 A28 2.10363 -0.00002 0.00001 -0.00010 -0.00009 2.10354 A29 2.09149 0.00002 0.00007 -0.00004 0.00003 2.09152 A30 2.08779 0.00000 -0.00008 0.00013 0.00005 2.08785 A31 2.20892 0.00005 0.00026 -0.00026 0.00000 2.20892 A32 2.02864 0.00005 -0.00014 0.00055 0.00041 2.02905 A33 2.04533 -0.00010 -0.00011 -0.00025 -0.00037 2.04496 A34 2.14023 -0.00001 0.00011 -0.00028 -0.00017 2.14005 A35 2.07376 -0.00002 -0.00008 0.00010 0.00001 2.07378 A36 2.06919 0.00003 -0.00003 0.00019 0.00016 2.06935 A37 2.10363 -0.00002 0.00001 -0.00010 -0.00009 2.10354 A38 2.09149 0.00002 0.00007 -0.00004 0.00003 2.09152 A39 2.08779 0.00000 -0.00008 0.00013 0.00005 2.08785 A40 2.10061 0.00000 0.00001 -0.00001 0.00000 2.10061 A41 2.08904 -0.00001 -0.00001 -0.00003 -0.00004 2.08899 A42 2.09348 0.00001 0.00000 0.00004 0.00004 2.09352 A43 2.08834 0.00001 0.00000 0.00005 0.00004 2.08838 A44 2.09670 0.00002 0.00001 0.00008 0.00009 2.09679 A45 2.09810 -0.00003 -0.00001 -0.00013 -0.00013 2.09797 A46 2.09545 -0.00002 -0.00001 -0.00003 -0.00004 2.09540 A47 2.09635 0.00001 0.00001 0.00001 0.00003 2.09638 A48 2.09138 0.00001 0.00000 0.00002 0.00002 2.09140 A49 2.10895 -0.00001 0.00002 -0.00009 -0.00007 2.10888 A50 2.07954 0.00002 -0.00001 0.00011 0.00010 2.07964 A51 2.09466 -0.00001 -0.00001 -0.00002 -0.00003 2.09463 D1 3.13630 0.00001 0.00216 0.00132 0.00348 3.13978 D2 -0.00205 0.00002 0.00125 0.00199 0.00324 0.00119 D3 0.00864 0.00001 0.00192 0.00100 0.00292 0.01156 D4 -3.12971 0.00002 0.00100 0.00167 0.00268 -3.12703 D5 3.14051 -0.00002 -0.00030 -0.00072 -0.00102 3.13949 D6 -0.02824 0.00002 -0.00003 0.00070 0.00067 -0.02757 D7 -0.01551 -0.00001 -0.00005 -0.00039 -0.00043 -0.01594 D8 3.09893 0.00002 0.00022 0.00103 0.00126 3.10019 D9 -3.13630 -0.00001 -0.00216 -0.00132 -0.00348 -3.13978 D10 -0.00864 -0.00001 -0.00192 -0.00100 -0.00292 -0.01156 D11 0.00205 -0.00002 -0.00125 -0.00199 -0.00324 -0.00119 D12 3.12971 -0.00002 -0.00100 -0.00167 -0.00268 3.12703 D13 -3.14051 0.00002 0.00030 0.00072 0.00102 -3.13949 D14 0.02824 -0.00002 0.00003 -0.00070 -0.00067 0.02757 D15 0.01551 0.00001 0.00005 0.00039 0.00043 0.01594 D16 -3.09893 -0.00002 -0.00022 -0.00103 -0.00126 -3.10019 D17 -2.80983 -0.00001 -0.00117 0.00086 -0.00031 -2.81014 D18 0.33396 -0.00002 -0.00109 0.00023 -0.00085 0.33311 D19 0.30438 0.00003 -0.00090 0.00230 0.00140 0.30578 D20 -2.83501 0.00002 -0.00082 0.00168 0.00086 -2.83415 D21 3.12229 -0.00002 -0.00008 -0.00069 -0.00077 3.12152 D22 -0.01028 -0.00001 0.00008 -0.00057 -0.00048 -0.01076 D23 -0.02142 -0.00001 -0.00016 -0.00009 -0.00025 -0.02167 D24 3.12920 0.00000 0.00000 0.00003 0.00003 3.12923 D25 -3.12390 0.00001 0.00001 0.00069 0.00070 -3.12320 D26 0.04266 0.00003 0.00001 0.00120 0.00122 0.04388 D27 0.01989 0.00000 0.00010 0.00006 0.00016 0.02005 D28 -3.09673 0.00002 0.00010 0.00058 0.00068 -3.09605 D29 0.00928 0.00000 0.00018 0.00006 0.00024 0.00952 D30 -3.13486 -0.00001 -0.00004 -0.00033 -0.00037 -3.13523 D31 -3.14142 0.00000 0.00002 -0.00007 -0.00005 -3.14147 D32 -0.00237 -0.00001 -0.00020 -0.00046 -0.00066 -0.00302 D33 0.00476 0.00000 -0.00014 0.00000 -0.00014 0.00462 D34 3.13520 0.00001 -0.00004 0.00048 0.00045 3.13565 D35 -3.13429 0.00001 0.00008 0.00039 0.00048 -3.13381 D36 -0.00384 0.00002 0.00018 0.00087 0.00106 -0.00279 D37 -0.00623 0.00000 0.00008 -0.00003 0.00005 -0.00618 D38 3.12366 0.00000 -0.00006 -0.00002 -0.00008 3.12357 D39 -3.13668 -0.00001 -0.00002 -0.00051 -0.00053 -3.13721 D40 -0.00680 -0.00001 -0.00016 -0.00050 -0.00066 -0.00746 D41 -0.00630 0.00000 -0.00006 0.00000 -0.00006 -0.00637 D42 3.11037 -0.00002 -0.00006 -0.00052 -0.00058 3.10979 D43 -3.13622 0.00000 0.00008 -0.00001 0.00007 -3.13615 D44 -0.01954 -0.00002 0.00008 -0.00053 -0.00045 -0.01999 D45 -0.33396 0.00002 0.00109 -0.00023 0.00085 -0.33311 D46 2.80983 0.00001 0.00117 -0.00086 0.00031 2.81014 D47 2.83501 -0.00002 0.00082 -0.00168 -0.00086 2.83415 D48 -0.30438 -0.00003 0.00090 -0.00230 -0.00140 -0.30578 D49 3.12390 -0.00001 -0.00001 -0.00069 -0.00070 3.12320 D50 -0.04266 -0.00003 -0.00001 -0.00120 -0.00122 -0.04388 D51 -0.01989 0.00000 -0.00010 -0.00006 -0.00016 -0.02005 D52 3.09673 -0.00002 -0.00010 -0.00058 -0.00068 3.09605 D53 -3.12229 0.00002 0.00008 0.00069 0.00077 -3.12152 D54 0.01028 0.00001 -0.00008 0.00057 0.00048 0.01076 D55 0.02142 0.00001 0.00016 0.00009 0.00025 0.02167 D56 -3.12920 0.00000 0.00000 -0.00003 -0.00003 -3.12923 D57 0.00630 0.00000 0.00006 0.00000 0.00006 0.00637 D58 3.13622 0.00000 -0.00008 0.00001 -0.00007 3.13615 D59 -3.11037 0.00002 0.00006 0.00052 0.00058 -3.10979 D60 0.01954 0.00002 -0.00008 0.00053 0.00045 0.01999 D61 0.00623 0.00000 -0.00008 0.00003 -0.00005 0.00618 D62 3.13668 0.00001 0.00002 0.00051 0.00053 3.13721 D63 -3.12366 0.00000 0.00006 0.00002 0.00008 -3.12357 D64 0.00680 0.00001 0.00016 0.00050 0.00066 0.00746 D65 -0.00476 0.00000 0.00014 0.00000 0.00014 -0.00462 D66 3.13429 -0.00001 -0.00008 -0.00039 -0.00048 3.13381 D67 -3.13520 -0.00001 0.00004 -0.00048 -0.00045 -3.13565 D68 0.00384 -0.00002 -0.00018 -0.00087 -0.00106 0.00279 D69 -0.00928 0.00000 -0.00018 -0.00006 -0.00024 -0.00952 D70 3.14142 0.00000 -0.00002 0.00007 0.00005 3.14147 D71 3.13486 0.00001 0.00004 0.00033 0.00037 3.13523 D72 0.00237 0.00001 0.00020 0.00046 0.00066 0.00302 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.016883 0.001800 NO RMS Displacement 0.004188 0.001200 NO Predicted change in Energy=-6.369649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049335 0.148580 0.030351 2 6 0 -0.039774 0.261608 1.508865 3 6 0 1.283397 0.148580 2.168649 4 6 0 1.386473 0.237416 3.511624 5 6 0 2.615177 0.148120 4.298441 6 6 0 2.521482 -0.141869 5.670747 7 6 0 3.667309 -0.260344 6.455749 8 6 0 4.928517 -0.079493 5.884171 9 6 0 5.034209 0.225990 4.523692 10 6 0 3.890488 0.342885 3.737657 11 1 0 3.984796 0.610120 2.687573 12 1 0 6.013135 0.384383 4.077262 13 1 0 5.823584 -0.165890 6.495407 14 1 0 3.576137 -0.490956 7.514478 15 1 0 1.538611 -0.282887 6.117115 16 1 0 0.451982 0.366671 4.059986 17 1 0 2.156154 -0.019320 1.540586 18 8 0 -1.080141 0.437448 2.157293 19 6 0 -1.209634 0.237416 -0.653691 20 6 0 -1.374851 0.148120 -2.103346 21 6 0 -0.309689 0.342885 -3.001303 22 6 0 -0.511634 0.225990 -4.374316 23 6 0 -1.779597 -0.079493 -4.878640 24 6 0 -2.848239 -0.260344 -3.998099 25 6 0 -2.648148 -0.141869 -2.623649 26 1 0 -3.481787 -0.282887 -1.937845 27 1 0 -3.838902 -0.490956 -4.382555 28 1 0 -1.934129 -0.165890 -5.951429 29 1 0 0.320323 0.384383 -5.056552 30 1 0 0.674593 0.610120 -2.623470 31 1 0 -2.113532 0.366671 -0.056244 32 1 0 0.898927 -0.019320 -0.476568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482859 0.000000 3 C 2.519621 1.482859 0.000000 4 C 3.766789 2.458822 1.349851 0.000000 5 C 5.031523 3.852711 2.511903 1.461769 0.000000 6 C 6.205443 4.903477 3.725843 2.468586 1.405736 7 C 7.434138 6.203754 4.922346 3.757374 2.434708 8 C 7.687538 6.628994 5.209993 4.274984 2.813874 9 C 6.785169 5.902182 4.429538 3.785550 2.430744 10 C 5.413324 4.518968 3.049010 2.516408 1.406709 11 H 4.852635 4.208085 2.789240 2.751228 2.164301 12 H 7.292917 6.576431 5.105764 4.663427 3.413336 13 H 8.739967 7.708912 6.279572 5.362236 3.901171 14 H 8.340577 7.050429 5.851800 4.620390 3.416834 15 H 6.305270 4.901402 3.980161 2.661286 2.156927 16 H 4.066552 2.600208 2.077492 1.091183 2.187244 17 H 2.678280 2.214052 1.088282 2.131505 2.800805 18 O 2.381152 1.238443 2.381152 2.821065 4.280608 19 C 1.349851 2.458822 3.766789 4.908117 6.257856 20 C 2.511903 3.852711 5.031523 6.257856 7.543421 21 C 3.049010 4.518968 5.413324 6.730995 7.866323 22 C 4.429538 5.902182 6.785169 8.111165 9.219530 23 C 5.209993 6.628994 7.687538 8.973348 10.177656 24 C 4.922346 6.203754 7.434138 8.635768 9.942250 25 C 3.725843 4.903477 6.205443 7.352795 8.700691 26 H 3.980161 4.901402 6.305270 7.325802 8.732124 27 H 5.851800 7.050429 8.340577 9.494900 10.836201 28 H 6.279572 7.708912 8.739967 10.036853 11.218495 29 H 5.105764 6.576431 7.292917 8.635503 9.635251 30 H 2.789240 4.208085 4.852635 6.187492 7.203622 31 H 2.077492 2.600208 4.066552 4.999642 6.432087 32 H 1.088282 2.214052 2.678280 4.026076 5.076837 6 7 8 9 10 6 C 0.000000 7 C 1.393982 0.000000 8 C 2.417284 1.396444 0.000000 9 C 2.786548 2.416150 1.398354 0.000000 10 C 2.417851 2.793156 2.421452 1.392700 0.000000 11 H 3.406773 3.880420 3.403588 2.149454 1.087650 12 H 3.873988 3.402319 2.157892 1.087513 2.150043 13 H 3.403604 2.158707 1.087299 2.159710 3.406010 14 H 2.152558 1.087383 2.157808 3.403643 3.880527 15 H 1.088653 2.155583 3.403982 3.875198 3.403636 16 H 2.671328 4.058468 4.854491 4.607778 3.453662 17 H 4.148098 5.147866 5.153286 4.152385 2.822451 18 O 5.064746 6.442199 7.089487 6.559713 5.216670 19 C 7.352795 8.635768 8.973348 8.111165 6.730995 20 C 8.700691 9.942250 10.177656 9.219530 7.866323 21 C 9.135368 10.276976 10.323219 9.230192 7.940721 22 C 10.499448 11.618538 11.615728 10.484795 9.230192 23 C 11.392662 12.576561 12.682149 11.615728 10.323219 24 C 11.060493 12.318089 12.576561 11.618538 10.276976 25 C 9.773539 11.060493 11.392662 10.499448 9.135368 26 H 9.692770 11.025539 11.487320 10.701990 9.324877 27 H 11.901479 13.185796 13.507131 12.592352 11.241734 28 H 12.447008 13.613343 13.681550 12.587273 11.316510 29 H 10.963438 12.006293 11.880659 10.678337 9.491359 30 H 8.530564 9.599286 9.536844 8.380676 7.132835 31 H 7.385147 8.730254 9.223777 8.490336 7.102289 32 H 6.359024 7.468538 7.529955 6.493330 5.180765 11 12 13 14 15 11 H 0.000000 12 H 2.469079 0.000000 13 H 4.299178 2.487199 0.000000 14 H 4.967734 4.303445 2.489014 0.000000 15 H 4.306163 4.962622 4.303230 2.479401 0.000000 16 H 3.797836 5.561208 5.921909 4.735967 2.415464 17 H 2.248490 4.634005 6.166181 6.158424 4.625521 18 O 5.095547 7.348719 8.175859 7.158373 4.801764 19 C 6.187492 8.635503 10.036853 9.494900 7.325802 20 C 7.203622 9.635251 11.218495 10.836201 8.732124 21 C 7.132835 9.491359 11.316510 11.241734 9.324877 22 C 8.380676 10.678337 12.587273 12.592352 10.701990 23 C 9.536844 11.880659 13.681550 13.507131 11.487320 24 C 9.599286 12.006293 13.613343 13.185796 11.025539 25 C 8.530564 10.963438 12.447008 11.901479 9.692770 26 H 8.828466 11.259676 12.558796 11.798474 9.491405 27 H 10.602327 13.015273 14.553328 14.018638 11.798474 28 H 10.500868 12.807671 14.666487 14.553328 12.558796 29 H 8.570344 10.762651 12.807671 13.015273 11.259676 30 H 6.258165 8.570344 10.500868 10.602327 8.828466 31 H 6.691593 9.117506 10.305609 9.509138 7.202113 32 H 4.464368 6.859699 8.537106 8.440778 6.629881 16 17 18 19 20 16 H 0.000000 17 H 3.066035 0.000000 18 O 2.443901 3.326044 0.000000 19 C 4.999642 4.026076 2.821065 0.000000 20 C 6.432087 5.076837 4.280608 1.461769 0.000000 21 C 7.102289 5.180765 5.216670 2.516408 1.406709 22 C 8.490336 6.493330 6.559713 3.785550 2.430744 23 C 9.223777 7.529955 7.089487 4.274984 2.813874 24 C 8.730254 7.468538 6.442199 3.757374 2.434708 25 C 7.385147 6.359024 5.064746 2.468586 1.405736 26 H 7.202113 6.629881 4.801764 2.661286 2.156927 27 H 9.509138 8.440778 7.158373 4.620390 3.416834 28 H 10.305609 8.537106 8.175859 5.362236 3.901171 29 H 9.117506 6.859699 7.348719 4.663427 3.413336 30 H 6.691593 4.464368 5.095547 2.751228 2.164301 31 H 4.850280 4.574831 2.443901 1.091183 2.187244 32 H 4.574831 2.376874 3.326044 2.131505 2.800805 21 22 23 24 25 21 C 0.000000 22 C 1.392700 0.000000 23 C 2.421452 1.398354 0.000000 24 C 2.793156 2.416150 1.396444 0.000000 25 C 2.417851 2.786548 2.417284 1.393982 0.000000 26 H 3.403636 3.875198 3.403982 2.155583 1.088653 27 H 3.880527 3.403643 2.157808 1.087383 2.152558 28 H 3.406010 2.159710 1.087299 2.158707 3.403604 29 H 2.150043 1.087513 2.157892 3.402319 3.873988 30 H 1.087650 2.149454 3.403588 3.880420 3.406773 31 H 3.453662 4.607778 4.854491 4.058468 2.671328 32 H 2.822451 4.152385 5.153286 5.147866 4.148098 26 27 28 29 30 26 H 0.000000 27 H 2.479401 0.000000 28 H 4.303230 2.489014 0.000000 29 H 4.962622 4.303445 2.487199 0.000000 30 H 4.306163 4.967734 4.299178 2.469079 0.000000 31 H 2.415464 4.735967 5.921909 5.561208 3.797836 32 H 4.625521 6.158424 6.166181 4.634005 2.248490 31 32 31 H 0.000000 32 H 3.066035 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.153222 -0.045469 1.259811 2 6 0 -0.923625 -0.180479 0.000000 3 6 0 -0.153222 -0.045469 -1.259811 4 6 0 -0.773321 -0.151997 -2.454059 5 6 0 -0.149547 -0.044904 -3.771711 6 6 0 -0.962859 0.222044 -4.886770 7 6 0 -0.409261 0.356331 -6.159044 8 6 0 0.967996 0.214623 -6.341075 9 6 0 1.785673 -0.067701 -5.242397 10 6 0 1.234364 -0.200341 -3.970361 11 1 0 1.877181 -0.449381 -3.129083 12 1 0 2.856659 -0.195661 -5.381326 13 1 0 1.401658 0.313403 -7.333244 14 1 0 -1.052946 0.568707 -7.009319 15 1 0 -2.036663 0.332544 -4.745702 16 1 0 -1.852318 -0.312029 -2.425140 17 1 0 0.914445 0.152901 -1.188437 18 8 0 -2.144020 -0.391141 0.000000 19 6 0 -0.773321 -0.151997 2.454059 20 6 0 -0.149547 -0.044904 3.771711 21 6 0 1.234364 -0.200341 3.970361 22 6 0 1.785673 -0.067701 5.242397 23 6 0 0.967996 0.214623 6.341075 24 6 0 -0.409261 0.356331 6.159044 25 6 0 -0.962859 0.222044 4.886770 26 1 0 -2.036663 0.332544 4.745702 27 1 0 -1.052946 0.568707 7.009319 28 1 0 1.401658 0.313403 7.333244 29 1 0 2.856659 -0.195661 5.381326 30 1 0 1.877181 -0.449381 3.129083 31 1 0 -1.852318 -0.312029 2.425140 32 1 0 0.914445 0.152901 1.188437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5822735 0.1157050 0.1083600 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.5674852186 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.24D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000140 Ang= 0.02 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RHF) = -726.755295386 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715963962 words. Actual scratch disk usage= 696974394 words. GetIJB would need an additional 58457439 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172169179D+00 E2= -0.3117221469D+00 alpha-beta T2 = 0.6110316995D+00 E2= -0.1694788742D+01 beta-beta T2 = 0.1172169179D+00 E2= -0.3117221469D+00 ANorm= 0.1358479126D+01 E2 = -0.2318233036D+01 EUMP2 = -0.72907352842154D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.94D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.15D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.79D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.63D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=7.06D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.24D-07 Max=2.73D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=7.39D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.45D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.30D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.79D-09 Max=2.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.86D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.89D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.41D-11 Max=1.91D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.64D-11 Max=4.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000010087 0.000006069 0.000002054 2 6 -0.000137870 0.000032516 0.000085930 3 6 0.000002599 0.000006069 -0.000009960 4 6 -0.000013174 0.000012776 -0.000057468 5 6 0.000018735 0.000017822 0.000043375 6 6 -0.000010754 -0.000003599 -0.000013548 7 6 0.000004396 -0.000012698 0.000005885 8 6 -0.000000400 0.000012289 -0.000008590 9 6 0.000006892 0.000003720 -0.000000245 10 6 0.000007434 -0.000030653 -0.000008445 11 1 0.000009415 0.000025064 0.000020379 12 1 0.000000762 0.000000445 0.000000424 13 1 -0.000002532 -0.000011207 0.000002673 14 1 0.000001205 0.000011663 0.000002849 15 1 0.000001803 0.000001233 0.000000915 16 1 0.000005450 -0.000012168 0.000029841 17 1 -0.000012646 -0.000022291 -0.000005341 18 8 0.000112696 -0.000029447 -0.000070240 19 6 0.000045791 0.000012776 0.000037139 20 6 -0.000030690 0.000017822 -0.000035924 21 6 0.000010856 -0.000030653 -0.000002954 22 6 0.000003256 0.000003720 -0.000006080 23 6 0.000007536 0.000012289 0.000004142 24 6 -0.000003348 -0.000012698 -0.000006539 25 6 0.000007427 -0.000003599 0.000015622 26 1 -0.000000027 0.000001233 -0.000002022 27 1 -0.000002027 0.000011663 -0.000002336 28 1 -0.000003515 -0.000011207 0.000001095 29 1 -0.000000045 0.000000445 -0.000000871 30 1 -0.000014149 0.000025064 -0.000017429 31 1 -0.000024391 -0.000012168 -0.000018036 32 1 -0.000000775 -0.000022291 0.000013706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137870 RMS 0.000026757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135628 RMS 0.000018890 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.62D-07 DEPred=-6.37D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.03D-02 DXMaxT set to 4.82D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00303 0.00977 0.01272 0.01608 Eigenvalues --- 0.01773 0.01843 0.01858 0.01933 0.01971 Eigenvalues --- 0.02010 0.02031 0.02072 0.02073 0.02088 Eigenvalues --- 0.02101 0.02112 0.02123 0.02126 0.02129 Eigenvalues --- 0.02133 0.02134 0.02150 0.02151 0.02153 Eigenvalues --- 0.02318 0.02680 0.02768 0.04384 0.15323 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16019 0.16042 0.16181 0.21784 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22009 0.22017 Eigenvalues --- 0.22326 0.23470 0.23612 0.24682 0.25000 Eigenvalues --- 0.25000 0.25971 0.33842 0.33996 0.34056 Eigenvalues --- 0.34107 0.34114 0.34892 0.34925 0.34947 Eigenvalues --- 0.34948 0.34995 0.35010 0.35051 0.35053 Eigenvalues --- 0.35103 0.35104 0.35519 0.36746 0.37910 Eigenvalues --- 0.41189 0.41373 0.41681 0.41872 0.44915 Eigenvalues --- 0.45158 0.45259 0.45391 0.46188 0.46222 Eigenvalues --- 0.46749 0.46809 0.53905 0.57760 0.83593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.19986884D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11952 0.11850 -0.41238 0.12707 0.04729 Iteration 1 RMS(Cart)= 0.00231995 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 4.10D-11 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80220 0.00002 0.00001 0.00007 0.00008 2.80228 R2 2.55085 0.00002 -0.00009 0.00006 -0.00003 2.55082 R3 2.05656 0.00000 -0.00012 0.00013 0.00001 2.05657 R4 2.80220 0.00002 0.00001 0.00007 0.00008 2.80228 R5 2.34032 -0.00014 -0.00016 -0.00005 -0.00021 2.34011 R6 2.55085 0.00002 -0.00009 0.00006 -0.00003 2.55082 R7 2.05656 0.00000 -0.00012 0.00013 0.00001 2.05657 R8 2.76234 0.00005 0.00007 0.00006 0.00013 2.76247 R9 2.06204 0.00001 -0.00008 0.00011 0.00003 2.06206 R10 2.65646 0.00000 -0.00003 0.00001 -0.00003 2.65643 R11 2.65830 0.00002 -0.00002 0.00000 -0.00002 2.65828 R12 2.63424 0.00001 -0.00001 0.00002 0.00001 2.63426 R13 2.05726 0.00000 0.00000 0.00000 0.00000 2.05725 R14 2.63890 0.00000 0.00000 0.00002 0.00002 2.63892 R15 2.05486 0.00000 -0.00001 0.00001 0.00000 2.05485 R16 2.64251 0.00000 -0.00002 0.00000 -0.00003 2.64248 R17 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R18 2.63182 0.00000 0.00001 0.00003 0.00004 2.63186 R19 2.05510 0.00000 -0.00001 0.00001 0.00000 2.05510 R20 2.05536 -0.00001 -0.00004 0.00003 -0.00001 2.05535 R21 2.76234 0.00005 0.00007 0.00006 0.00013 2.76247 R22 2.06204 0.00001 -0.00008 0.00011 0.00003 2.06206 R23 2.65830 0.00002 -0.00002 0.00000 -0.00002 2.65828 R24 2.65646 0.00000 -0.00003 0.00001 -0.00003 2.65643 R25 2.63182 0.00000 0.00001 0.00003 0.00004 2.63186 R26 2.05536 -0.00001 -0.00004 0.00003 -0.00001 2.05535 R27 2.64251 0.00000 -0.00002 0.00000 -0.00003 2.64248 R28 2.05510 0.00000 -0.00001 0.00001 0.00000 2.05510 R29 2.63890 0.00000 0.00000 0.00002 0.00002 2.63892 R30 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R31 2.63424 0.00001 -0.00001 0.00002 0.00001 2.63426 R32 2.05486 0.00000 -0.00001 0.00001 0.00000 2.05485 R33 2.05726 0.00000 0.00000 0.00000 0.00000 2.05725 A1 2.10110 0.00001 0.00019 -0.00006 0.00013 2.10123 A2 2.06074 -0.00002 0.00000 0.00002 0.00002 2.06076 A3 2.12127 0.00001 -0.00019 0.00003 -0.00015 2.12111 A4 2.03039 -0.00003 -0.00004 -0.00012 -0.00016 2.03022 A5 2.12640 0.00002 0.00002 0.00006 0.00008 2.12648 A6 2.12640 0.00002 0.00002 0.00006 0.00008 2.12648 A7 2.10110 0.00001 0.00019 -0.00006 0.00013 2.10123 A8 2.06074 -0.00002 0.00000 0.00002 0.00002 2.06076 A9 2.12127 0.00001 -0.00019 0.00003 -0.00015 2.12111 A10 2.20892 0.00006 -0.00011 -0.00004 -0.00015 2.20876 A11 2.02905 0.00000 0.00013 0.00016 0.00029 2.02934 A12 2.04496 -0.00006 -0.00002 -0.00013 -0.00015 2.04481 A13 2.07378 -0.00003 0.00005 0.00000 0.00005 2.07382 A14 2.14005 0.00004 -0.00009 -0.00001 -0.00011 2.13995 A15 2.06935 -0.00001 0.00004 0.00002 0.00006 2.06941 A16 2.10888 0.00001 -0.00004 -0.00002 -0.00005 2.10883 A17 2.07964 0.00000 0.00003 0.00002 0.00005 2.07969 A18 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A19 2.09540 0.00000 0.00000 0.00000 0.00000 2.09541 A20 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A21 2.09638 0.00000 -0.00001 -0.00001 -0.00002 2.09636 A22 2.08838 0.00000 0.00002 0.00001 0.00003 2.08841 A23 2.09797 -0.00001 -0.00005 -0.00002 -0.00007 2.09790 A24 2.09679 0.00000 0.00003 0.00001 0.00004 2.09683 A25 2.10061 0.00000 -0.00002 -0.00001 -0.00004 2.10058 A26 2.09352 0.00000 0.00001 0.00001 0.00001 2.09353 A27 2.08899 0.00000 0.00001 0.00001 0.00002 2.08901 A28 2.10354 0.00000 -0.00001 0.00000 -0.00001 2.10353 A29 2.09152 0.00001 -0.00002 -0.00003 -0.00005 2.09147 A30 2.08785 -0.00001 0.00003 0.00002 0.00005 2.08789 A31 2.20892 0.00006 -0.00011 -0.00004 -0.00015 2.20876 A32 2.02905 0.00000 0.00013 0.00016 0.00029 2.02934 A33 2.04496 -0.00006 -0.00002 -0.00013 -0.00015 2.04481 A34 2.14005 0.00004 -0.00009 -0.00001 -0.00011 2.13995 A35 2.07378 -0.00003 0.00005 0.00000 0.00005 2.07382 A36 2.06935 -0.00001 0.00004 0.00002 0.00006 2.06941 A37 2.10354 0.00000 -0.00001 0.00000 -0.00001 2.10353 A38 2.09152 0.00001 -0.00002 -0.00003 -0.00005 2.09147 A39 2.08785 -0.00001 0.00003 0.00002 0.00005 2.08789 A40 2.10061 0.00000 -0.00002 -0.00001 -0.00004 2.10058 A41 2.08899 0.00000 0.00001 0.00001 0.00002 2.08901 A42 2.09352 0.00000 0.00001 0.00001 0.00001 2.09353 A43 2.08838 0.00000 0.00002 0.00001 0.00003 2.08841 A44 2.09679 0.00000 0.00003 0.00001 0.00004 2.09683 A45 2.09797 -0.00001 -0.00005 -0.00002 -0.00007 2.09790 A46 2.09540 0.00000 0.00000 0.00000 0.00000 2.09541 A47 2.09638 0.00000 -0.00001 -0.00001 -0.00002 2.09636 A48 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A49 2.10888 0.00001 -0.00004 -0.00002 -0.00005 2.10883 A50 2.07964 0.00000 0.00003 0.00002 0.00005 2.07969 A51 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 D1 3.13978 0.00000 0.00088 0.00031 0.00120 3.14098 D2 0.00119 0.00000 0.00079 0.00027 0.00106 0.00225 D3 0.01156 0.00001 0.00105 0.00045 0.00150 0.01306 D4 -3.12703 0.00001 0.00095 0.00041 0.00136 -3.12567 D5 3.13949 0.00000 -0.00025 0.00028 0.00003 3.13952 D6 -0.02757 -0.00001 -0.00032 -0.00019 -0.00051 -0.02807 D7 -0.01594 -0.00001 -0.00042 0.00013 -0.00029 -0.01623 D8 3.10019 -0.00002 -0.00049 -0.00033 -0.00082 3.09937 D9 -3.13978 0.00000 -0.00088 -0.00031 -0.00120 -3.14098 D10 -0.01156 -0.00001 -0.00105 -0.00045 -0.00150 -0.01306 D11 -0.00119 0.00000 -0.00079 -0.00027 -0.00106 -0.00225 D12 3.12703 -0.00001 -0.00095 -0.00041 -0.00136 3.12567 D13 -3.13949 0.00000 0.00025 -0.00028 -0.00003 -3.13952 D14 0.02757 0.00001 0.00032 0.00019 0.00051 0.02807 D15 0.01594 0.00001 0.00042 -0.00013 0.00029 0.01623 D16 -3.10019 0.00002 0.00049 0.00033 0.00082 -3.09937 D17 -2.81014 0.00002 0.00363 0.00034 0.00397 -2.80618 D18 0.33311 0.00001 0.00359 0.00009 0.00368 0.33679 D19 0.30578 0.00000 0.00356 -0.00013 0.00344 0.30922 D20 -2.83415 0.00000 0.00352 -0.00037 0.00315 -2.83100 D21 3.12152 0.00000 -0.00042 -0.00008 -0.00050 3.12102 D22 -0.01076 0.00000 -0.00019 -0.00020 -0.00039 -0.01115 D23 -0.02167 0.00000 -0.00038 0.00016 -0.00023 -0.02190 D24 3.12923 0.00000 -0.00016 0.00004 -0.00011 3.12912 D25 -3.12320 0.00000 0.00036 0.00011 0.00047 -3.12273 D26 0.04388 0.00002 0.00085 0.00035 0.00120 0.04508 D27 0.02005 0.00000 0.00032 -0.00013 0.00018 0.02024 D28 -3.09605 0.00001 0.00081 0.00010 0.00091 -3.09514 D29 0.00952 0.00000 0.00024 -0.00015 0.00009 0.00960 D30 -3.13523 0.00000 -0.00003 -0.00019 -0.00022 -3.13544 D31 -3.14147 0.00000 0.00001 -0.00003 -0.00002 -3.14149 D32 -0.00302 0.00000 -0.00026 -0.00007 -0.00033 -0.00335 D33 0.00462 0.00000 -0.00002 0.00011 0.00010 0.00472 D34 3.13565 0.00000 0.00002 0.00020 0.00022 3.13587 D35 -3.13381 0.00001 0.00025 0.00015 0.00040 -3.13341 D36 -0.00279 0.00001 0.00028 0.00024 0.00053 -0.00226 D37 -0.00618 0.00000 -0.00005 -0.00009 -0.00014 -0.00632 D38 3.12357 0.00000 -0.00032 0.00004 -0.00028 3.12330 D39 -3.13721 0.00000 -0.00008 -0.00018 -0.00026 -3.13748 D40 -0.00746 0.00000 -0.00035 -0.00005 -0.00040 -0.00786 D41 -0.00637 0.00000 -0.00010 0.00010 0.00000 -0.00637 D42 3.10979 -0.00001 -0.00060 -0.00013 -0.00073 3.10906 D43 -3.13615 0.00000 0.00017 -0.00003 0.00014 -3.13602 D44 -0.01999 -0.00001 -0.00033 -0.00026 -0.00059 -0.02058 D45 -0.33311 -0.00001 -0.00359 -0.00009 -0.00368 -0.33679 D46 2.81014 -0.00002 -0.00363 -0.00034 -0.00397 2.80618 D47 2.83415 0.00000 -0.00352 0.00037 -0.00315 2.83100 D48 -0.30578 0.00000 -0.00356 0.00013 -0.00344 -0.30922 D49 3.12320 0.00000 -0.00036 -0.00011 -0.00047 3.12273 D50 -0.04388 -0.00002 -0.00085 -0.00035 -0.00120 -0.04508 D51 -0.02005 0.00000 -0.00032 0.00013 -0.00018 -0.02024 D52 3.09605 -0.00001 -0.00081 -0.00010 -0.00091 3.09514 D53 -3.12152 0.00000 0.00042 0.00008 0.00050 -3.12102 D54 0.01076 0.00000 0.00019 0.00020 0.00039 0.01115 D55 0.02167 0.00000 0.00038 -0.00016 0.00023 0.02190 D56 -3.12923 0.00000 0.00016 -0.00004 0.00011 -3.12912 D57 0.00637 0.00000 0.00010 -0.00010 0.00000 0.00637 D58 3.13615 0.00000 -0.00017 0.00003 -0.00014 3.13602 D59 -3.10979 0.00001 0.00060 0.00013 0.00073 -3.10906 D60 0.01999 0.00001 0.00033 0.00026 0.00059 0.02058 D61 0.00618 0.00000 0.00005 0.00009 0.00014 0.00632 D62 3.13721 0.00000 0.00008 0.00018 0.00026 3.13748 D63 -3.12357 0.00000 0.00032 -0.00004 0.00028 -3.12330 D64 0.00746 0.00000 0.00035 0.00005 0.00040 0.00786 D65 -0.00462 0.00000 0.00002 -0.00011 -0.00010 -0.00472 D66 3.13381 -0.00001 -0.00025 -0.00015 -0.00040 3.13341 D67 -3.13565 0.00000 -0.00002 -0.00020 -0.00022 -3.13587 D68 0.00279 -0.00001 -0.00028 -0.00024 -0.00053 0.00226 D69 -0.00952 0.00000 -0.00024 0.00015 -0.00009 -0.00960 D70 3.14147 0.00000 -0.00001 0.00003 0.00002 3.14149 D71 3.13523 0.00000 0.00003 0.00019 0.00022 3.13544 D72 0.00302 0.00000 0.00026 0.00007 0.00033 0.00335 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008528 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-3.422979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050314 0.148300 0.030991 2 6 0 -0.040710 0.262640 1.509449 3 6 0 1.282392 0.148300 2.169245 4 6 0 1.386049 0.239518 3.512000 5 6 0 2.614987 0.149252 4.298471 6 6 0 2.521680 -0.142700 5.670372 7 6 0 3.667793 -0.262707 6.454739 8 6 0 4.928838 -0.081350 5.882934 9 6 0 5.034119 0.226291 4.522923 10 6 0 3.890105 0.344671 3.737501 11 1 0 3.983968 0.614237 2.687979 12 1 0 6.012909 0.385330 4.076423 13 1 0 5.824089 -0.169159 6.493702 14 1 0 3.576977 -0.494628 7.513212 15 1 0 1.538949 -0.284135 6.116910 16 1 0 0.452084 0.371183 4.060711 17 1 0 2.154687 -0.022819 1.541401 18 8 0 -1.080717 0.440659 2.157652 19 6 0 -1.210158 0.239518 -0.653476 20 6 0 -1.374961 0.149252 -2.103188 21 6 0 -0.309717 0.344671 -3.000890 22 6 0 -0.510983 0.226291 -4.373898 23 6 0 -1.778346 -0.081350 -4.878384 24 6 0 -2.847119 -0.262707 -3.998088 25 6 0 -2.647725 -0.142700 -2.623661 26 1 0 -3.481454 -0.284135 -1.938058 27 1 0 -3.837395 -0.494628 -4.382751 28 1 0 -1.932376 -0.169159 -5.951130 29 1 0 0.320976 0.385330 -5.055979 30 1 0 0.673865 0.614237 -2.622905 31 1 0 -2.114138 0.371183 -0.056655 32 1 0 0.897549 -0.022819 -0.475610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482904 0.000000 3 C 2.519570 1.482904 0.000000 4 C 3.766813 2.458941 1.349836 0.000000 5 C 5.031422 3.852821 2.511854 1.461838 0.000000 6 C 6.205034 4.903410 3.725373 2.468667 1.405723 7 C 7.433558 6.203618 4.921842 3.757432 2.434667 8 C 7.686997 6.628885 5.209683 4.275001 2.813824 9 C 6.784909 5.902224 4.429599 3.785572 2.430744 10 C 5.413287 4.519099 3.049288 2.516387 1.406699 11 H 4.853051 4.208395 2.790107 2.751110 2.164256 12 H 7.292761 6.576527 5.106006 4.663439 3.413343 13 H 8.739337 7.708767 6.279229 5.362252 3.901123 14 H 8.339917 7.050269 5.851193 4.620479 3.416807 15 H 6.304852 4.901324 3.979557 2.661418 2.156943 16 H 4.067029 2.600686 2.077674 1.091197 2.187220 17 H 2.678180 2.214109 1.088288 2.131405 2.800521 18 O 2.381153 1.238334 2.381153 2.821286 4.280917 19 C 1.349836 2.458941 3.766813 4.908308 6.257928 20 C 2.511854 3.852821 5.031422 6.257928 7.543270 21 C 3.049288 4.519099 5.413287 6.730856 7.865924 22 C 4.429599 5.902224 6.784909 8.110875 9.218872 23 C 5.209683 6.628885 7.686997 8.973009 10.176896 24 C 4.921842 6.203618 7.433558 8.635587 9.941690 25 C 3.725373 4.903410 6.205034 7.352807 8.700419 26 H 3.979557 4.901324 6.304852 7.325976 8.732050 27 H 5.851193 7.050269 8.339917 9.494758 10.835655 28 H 6.279229 7.708767 8.739337 10.036424 11.217585 29 H 5.106006 6.576527 7.292761 8.635155 9.634518 30 H 2.790107 4.208395 4.853051 6.187462 7.203444 31 H 2.077674 2.600686 4.067029 5.000395 6.432806 32 H 1.088288 2.214109 2.678180 4.025977 5.076520 6 7 8 9 10 6 C 0.000000 7 C 1.393990 0.000000 8 C 2.417303 1.396455 0.000000 9 C 2.786601 2.416170 1.398341 0.000000 10 C 2.417873 2.793155 2.421434 1.392721 0.000000 11 H 3.406745 3.880397 3.403580 2.149498 1.087645 12 H 3.874038 3.402339 2.157888 1.087513 2.150073 13 H 3.403597 2.158675 1.087300 2.159722 3.406018 14 H 2.152571 1.087382 2.157807 3.403647 3.880524 15 H 1.088651 2.155589 3.404000 3.875248 3.403663 16 H 2.671762 4.058814 4.854545 4.607568 3.453282 17 H 4.146982 5.146642 5.152499 4.152428 2.823044 18 O 5.065252 6.442673 7.089780 6.559854 5.216724 19 C 7.352807 8.635587 8.973009 8.110875 6.730856 20 C 8.700419 9.941690 10.176896 9.218872 7.865924 21 C 9.134831 10.276109 10.322126 9.229213 7.940052 22 C 10.498598 11.617257 11.614168 10.483395 9.229213 23 C 11.391674 12.575094 12.680389 11.614168 10.322126 24 C 11.059725 12.316886 12.575094 11.617257 10.276109 25 C 9.773113 11.059725 11.391674 10.498598 9.134831 26 H 9.692565 11.025027 11.486602 10.701392 9.324550 27 H 11.900713 13.184568 13.505625 12.591049 11.240870 28 H 12.445828 13.611621 13.679511 12.585477 11.315250 29 H 10.962505 12.004906 11.878973 10.676815 9.490291 30 H 8.530289 9.598763 9.536138 8.380047 7.132435 31 H 7.386050 8.731025 9.224262 8.490649 7.102623 32 H 6.358087 7.467365 7.528997 6.492966 5.180806 11 12 13 14 15 11 H 0.000000 12 H 2.469165 0.000000 13 H 4.299219 2.487237 0.000000 14 H 4.967705 4.303441 2.488944 0.000000 15 H 4.306130 4.962669 4.303210 2.479421 0.000000 16 H 3.797061 5.560865 5.921980 4.736491 2.416334 17 H 2.250944 4.634522 6.165323 6.156951 4.624143 18 O 5.095332 7.348760 8.176157 7.158974 4.802468 19 C 6.187462 8.635155 10.036424 9.494758 7.325976 20 C 7.203444 9.634518 11.217585 10.835655 8.732050 21 C 7.132435 9.490291 11.315250 11.240870 9.324550 22 C 8.380047 10.676815 12.585477 12.591049 10.701392 23 C 9.536138 11.878973 13.679511 13.505625 11.486602 24 C 9.598763 12.004906 13.611621 13.184568 11.025027 25 C 8.530289 10.962505 12.445828 11.900713 9.692565 26 H 8.828352 11.259000 12.557902 11.797976 9.491414 27 H 10.601816 13.013855 14.551543 14.017377 11.797976 28 H 10.500049 12.805734 14.664125 14.551543 12.557902 29 H 8.569643 10.760987 12.805734 13.013855 11.259000 30 H 6.257976 8.569643 10.500049 10.601816 8.828352 31 H 6.691710 9.117644 10.306046 9.510064 7.203290 32 H 4.465436 6.859628 8.536013 8.439385 6.628801 16 17 18 19 20 16 H 0.000000 17 H 3.066108 0.000000 18 O 2.444574 3.326022 0.000000 19 C 5.000395 4.025977 2.821286 0.000000 20 C 6.432806 5.076520 4.280917 1.461838 0.000000 21 C 7.102623 5.180806 5.216724 2.516387 1.406699 22 C 8.490649 6.492966 6.559854 3.785572 2.430744 23 C 9.224262 7.528997 7.089780 4.275001 2.813824 24 C 8.731025 7.467365 6.442673 3.757432 2.434667 25 C 7.386050 6.358087 5.065252 2.468667 1.405723 26 H 7.203290 6.628801 4.802468 2.661418 2.156943 27 H 9.510064 8.439385 7.158974 4.620479 3.416807 28 H 10.306046 8.536013 8.176157 5.362252 3.901123 29 H 9.117644 6.859628 7.348760 4.663439 3.413343 30 H 6.691710 4.465436 5.095332 2.751110 2.164256 31 H 4.851618 4.575138 2.444574 1.091197 2.187220 32 H 4.575138 2.376706 3.326022 2.131405 2.800521 21 22 23 24 25 21 C 0.000000 22 C 1.392721 0.000000 23 C 2.421434 1.398341 0.000000 24 C 2.793155 2.416170 1.396455 0.000000 25 C 2.417873 2.786601 2.417303 1.393990 0.000000 26 H 3.403663 3.875248 3.404000 2.155589 1.088651 27 H 3.880524 3.403647 2.157807 1.087382 2.152571 28 H 3.406018 2.159722 1.087300 2.158675 3.403597 29 H 2.150073 1.087513 2.157888 3.402339 3.874038 30 H 1.087645 2.149498 3.403580 3.880397 3.406745 31 H 3.453282 4.607568 4.854545 4.058814 2.671762 32 H 2.823044 4.152428 5.152499 5.146642 4.146982 26 27 28 29 30 26 H 0.000000 27 H 2.479421 0.000000 28 H 4.303210 2.488944 0.000000 29 H 4.962669 4.303441 2.487237 0.000000 30 H 4.306130 4.967705 4.299219 2.469165 0.000000 31 H 2.416334 4.736491 5.921980 5.560865 3.797061 32 H 4.624143 6.156951 6.165323 4.634522 2.250944 31 32 31 H 0.000000 32 H 3.066108 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.154373 -0.044941 1.259785 2 6 0 -0.924724 -0.180976 0.000000 3 6 0 -0.154373 -0.044941 -1.259785 4 6 0 -0.773834 -0.153604 -2.454154 5 6 0 -0.149666 -0.045762 -3.771635 6 6 0 -0.962391 0.223466 -4.886557 7 6 0 -0.408208 0.359094 -6.158443 8 6 0 0.968992 0.216370 -6.340194 9 6 0 1.786030 -0.068431 -5.241698 10 6 0 1.234140 -0.202368 -3.970026 11 1 0 1.876255 -0.453994 -3.128988 12 1 0 2.856907 -0.197437 -5.380494 13 1 0 1.403055 0.316412 -7.332063 14 1 0 -1.051414 0.573030 -7.008688 15 1 0 -2.036137 0.334781 -4.745707 16 1 0 -1.852561 -0.315638 -2.425809 17 1 0 0.912770 0.156236 -1.188353 18 8 0 -2.144711 -0.393351 0.000000 19 6 0 -0.773834 -0.153604 2.454154 20 6 0 -0.149666 -0.045762 3.771635 21 6 0 1.234140 -0.202368 3.970026 22 6 0 1.786030 -0.068431 5.241698 23 6 0 0.968992 0.216370 6.340194 24 6 0 -0.408208 0.359094 6.158443 25 6 0 -0.962391 0.223466 4.886557 26 1 0 -2.036137 0.334781 4.745707 27 1 0 -1.051414 0.573030 7.008688 28 1 0 1.403055 0.316412 7.332063 29 1 0 2.856907 -0.197437 5.380494 30 1 0 1.876255 -0.453994 3.128988 31 1 0 -1.852561 -0.315638 2.425809 32 1 0 0.912770 0.156236 1.188353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5808467 0.1157216 0.1083761 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.5692033037 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.25D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RHF) = -726.755299554 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 715963962 words. Actual scratch disk usage= 696974394 words. GetIJB would need an additional 58457439 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172152875D+00 E2= -0.3117200866D+00 alpha-beta T2 = 0.6110303988D+00 E2= -0.1694789026D+01 beta-beta T2 = 0.1172152875D+00 E2= -0.3117200866D+00 ANorm= 0.1358477447D+01 E2 = -0.2318229200D+01 EUMP2 = -0.72907352875386D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.14D-04 Max=8.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.78D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.63D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=7.06D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.24D-07 Max=2.73D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=7.39D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.44D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.29D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.78D-09 Max=2.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.86D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.89D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.40D-11 Max=1.91D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.64D-11 Max=4.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000009198 -0.000004390 -0.000000365 2 6 -0.000009977 0.000004417 0.000006218 3 6 0.000004379 -0.000004390 -0.000008097 4 6 -0.000009116 0.000000845 0.000003916 5 6 0.000004733 0.000002324 0.000003100 6 6 -0.000000632 -0.000003661 -0.000001434 7 6 -0.000001170 0.000005280 -0.000000158 8 6 -0.000000648 -0.000005945 -0.000001875 9 6 0.000000648 0.000005656 0.000000833 10 6 0.000006612 -0.000005108 0.000000290 11 1 0.000000621 0.000003454 0.000003423 12 1 0.000000420 -0.000001933 -0.000000665 13 1 -0.000000138 0.000001827 0.000000466 14 1 0.000000599 -0.000001284 0.000000349 15 1 -0.000000015 0.000001675 0.000000569 16 1 -0.000000202 -0.000000325 0.000001162 17 1 -0.000001995 -0.000000145 -0.000001830 18 8 0.000004121 -0.000000955 -0.000002569 19 6 -0.000007531 0.000000845 0.000006459 20 6 -0.000000698 0.000002324 -0.000005614 21 6 0.000002652 -0.000005108 -0.000006064 22 6 -0.000000462 0.000005656 -0.000000948 23 6 0.000001398 -0.000005945 0.000001408 24 6 -0.000000373 0.000005280 0.000001121 25 6 0.000001009 -0.000003661 0.000001199 26 1 -0.000000517 0.000001675 -0.000000238 27 1 -0.000000049 -0.000001284 -0.000000692 28 1 -0.000000479 0.000001827 -0.000000081 29 1 0.000000782 -0.000001933 -0.000000084 30 1 -0.000002799 0.000003454 -0.000002065 31 1 -0.000001133 -0.000000325 -0.000000330 32 1 0.000000764 -0.000000145 0.000002598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009977 RMS 0.000003431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011765 RMS 0.000002913 Search for a local minimum. Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.32D-07 DEPred=-3.42D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.13D-02 DXMaxT set to 4.82D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00275 0.00977 0.01272 0.01577 Eigenvalues --- 0.01773 0.01850 0.01858 0.01932 0.01972 Eigenvalues --- 0.02010 0.02030 0.02072 0.02078 0.02088 Eigenvalues --- 0.02104 0.02112 0.02123 0.02126 0.02131 Eigenvalues --- 0.02133 0.02138 0.02150 0.02153 0.02157 Eigenvalues --- 0.02330 0.02680 0.02790 0.04366 0.15169 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16023 0.16044 0.16190 0.21980 0.21999 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.22257 Eigenvalues --- 0.22448 0.23470 0.23634 0.24531 0.25000 Eigenvalues --- 0.25000 0.26318 0.33714 0.33996 0.34057 Eigenvalues --- 0.34107 0.34114 0.34892 0.34921 0.34947 Eigenvalues --- 0.34948 0.35001 0.35010 0.35051 0.35053 Eigenvalues --- 0.35103 0.35104 0.35656 0.36746 0.37654 Eigenvalues --- 0.41189 0.41377 0.41681 0.41858 0.44915 Eigenvalues --- 0.45202 0.45259 0.45367 0.46188 0.46231 Eigenvalues --- 0.46749 0.46801 0.53905 0.57295 0.83273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.56485267D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04605 -0.05545 0.01871 -0.01770 0.00839 Iteration 1 RMS(Cart)= 0.00018639 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.34D-12 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80228 0.00000 0.00000 0.00001 0.00001 2.80230 R2 2.55082 0.00001 0.00000 0.00001 0.00001 2.55083 R3 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R4 2.80228 0.00000 0.00000 0.00001 0.00001 2.80230 R5 2.34011 0.00000 -0.00001 0.00000 -0.00001 2.34010 R6 2.55082 0.00001 0.00000 0.00001 0.00001 2.55083 R7 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R8 2.76247 0.00001 0.00001 0.00002 0.00003 2.76250 R9 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R10 2.65643 0.00000 0.00000 0.00000 0.00000 2.65643 R11 2.65828 0.00001 0.00000 0.00001 0.00001 2.65828 R12 2.63426 0.00000 0.00000 0.00000 0.00000 2.63426 R13 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R14 2.63892 0.00000 0.00000 0.00000 0.00000 2.63892 R15 2.05485 0.00000 0.00000 0.00000 0.00000 2.05486 R16 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R17 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R18 2.63186 0.00000 0.00000 0.00000 0.00000 2.63186 R19 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R20 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R21 2.76247 0.00001 0.00001 0.00002 0.00003 2.76250 R22 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R23 2.65828 0.00001 0.00000 0.00001 0.00001 2.65828 R24 2.65643 0.00000 0.00000 0.00000 0.00000 2.65643 R25 2.63186 0.00000 0.00000 0.00000 0.00000 2.63186 R26 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R29 2.63892 0.00000 0.00000 0.00000 0.00000 2.63892 R30 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R31 2.63426 0.00000 0.00000 0.00000 0.00000 2.63426 R32 2.05485 0.00000 0.00000 0.00000 0.00000 2.05486 R33 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 A1 2.10123 0.00000 0.00001 -0.00002 -0.00001 2.10122 A2 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 A3 2.12111 0.00000 -0.00001 0.00002 0.00001 2.12112 A4 2.03022 0.00000 -0.00001 0.00000 -0.00001 2.03021 A5 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A6 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A7 2.10123 0.00000 0.00001 -0.00002 -0.00001 2.10122 A8 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 A9 2.12111 0.00000 -0.00001 0.00002 0.00001 2.12112 A10 2.20876 0.00001 -0.00002 0.00001 0.00000 2.20876 A11 2.02934 0.00000 0.00002 -0.00001 0.00001 2.02935 A12 2.04481 0.00000 0.00000 0.00000 -0.00001 2.04480 A13 2.07382 -0.00001 0.00001 -0.00002 -0.00001 2.07381 A14 2.13995 0.00001 -0.00001 0.00002 0.00002 2.13997 A15 2.06941 0.00000 0.00000 -0.00001 0.00000 2.06941 A16 2.10883 0.00000 0.00000 0.00000 0.00000 2.10882 A17 2.07969 0.00000 0.00000 0.00000 0.00000 2.07969 A18 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A19 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A20 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A21 2.09636 0.00000 0.00000 0.00000 -0.00001 2.09636 A22 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A23 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A24 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A25 2.10058 0.00000 0.00000 0.00000 -0.00001 2.10057 A26 2.09353 0.00000 0.00000 0.00000 0.00000 2.09354 A27 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A28 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A29 2.09147 0.00000 0.00000 0.00000 -0.00001 2.09146 A30 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A31 2.20876 0.00001 -0.00002 0.00001 0.00000 2.20876 A32 2.02934 0.00000 0.00002 -0.00001 0.00001 2.02935 A33 2.04481 0.00000 0.00000 0.00000 -0.00001 2.04480 A34 2.13995 0.00001 -0.00001 0.00002 0.00002 2.13997 A35 2.07382 -0.00001 0.00001 -0.00002 -0.00001 2.07381 A36 2.06941 0.00000 0.00000 -0.00001 0.00000 2.06941 A37 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A38 2.09147 0.00000 0.00000 0.00000 -0.00001 2.09146 A39 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A40 2.10058 0.00000 0.00000 0.00000 -0.00001 2.10057 A41 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A42 2.09353 0.00000 0.00000 0.00000 0.00000 2.09354 A43 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A44 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A45 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A46 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A47 2.09636 0.00000 0.00000 0.00000 -0.00001 2.09636 A48 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A49 2.10883 0.00000 0.00000 0.00000 0.00000 2.10882 A50 2.07969 0.00000 0.00000 0.00000 0.00000 2.07969 A51 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 D1 3.14098 0.00000 -0.00005 0.00011 0.00007 3.14104 D2 0.00225 0.00000 -0.00004 0.00010 0.00006 0.00231 D3 0.01306 0.00000 0.00000 0.00002 0.00002 0.01307 D4 -3.12567 0.00000 0.00001 0.00000 0.00001 -3.12566 D5 3.13952 0.00000 0.00001 -0.00007 -0.00006 3.13946 D6 -0.02807 0.00000 -0.00004 -0.00002 -0.00006 -0.02813 D7 -0.01623 0.00000 -0.00003 0.00002 -0.00001 -0.01624 D8 3.09937 0.00000 -0.00008 0.00007 -0.00001 3.09936 D9 -3.14098 0.00000 0.00005 -0.00011 -0.00007 -3.14104 D10 -0.01306 0.00000 0.00000 -0.00002 -0.00002 -0.01307 D11 -0.00225 0.00000 0.00004 -0.00010 -0.00006 -0.00231 D12 3.12567 0.00000 -0.00001 0.00000 -0.00001 3.12566 D13 -3.13952 0.00000 -0.00001 0.00007 0.00006 -3.13946 D14 0.02807 0.00000 0.00004 0.00002 0.00006 0.02813 D15 0.01623 0.00000 0.00003 -0.00002 0.00001 0.01624 D16 -3.09937 0.00000 0.00008 -0.00007 0.00001 -3.09936 D17 -2.80618 0.00000 0.00041 -0.00008 0.00033 -2.80585 D18 0.33679 0.00000 0.00040 -0.00008 0.00032 0.33711 D19 0.30922 0.00000 0.00036 -0.00003 0.00033 0.30955 D20 -2.83100 0.00000 0.00035 -0.00003 0.00032 -2.83068 D21 3.12102 0.00000 -0.00003 0.00002 -0.00002 3.12100 D22 -0.01115 0.00000 -0.00003 -0.00003 -0.00006 -0.01121 D23 -0.02190 0.00000 -0.00002 0.00001 -0.00001 -0.02190 D24 3.12912 0.00000 -0.00002 -0.00004 -0.00005 3.12907 D25 -3.12273 0.00000 0.00003 -0.00001 0.00002 -3.12271 D26 0.04508 0.00000 0.00009 0.00004 0.00013 0.04521 D27 0.02024 0.00000 0.00002 -0.00001 0.00001 0.02025 D28 -3.09514 0.00000 0.00008 0.00004 0.00012 -3.09502 D29 0.00960 0.00000 0.00001 -0.00004 -0.00004 0.00957 D30 -3.13544 0.00000 -0.00001 0.00001 0.00001 -3.13544 D31 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D32 -0.00335 0.00000 -0.00001 0.00006 0.00005 -0.00330 D33 0.00472 0.00000 0.00001 0.00006 0.00008 0.00479 D34 3.13587 0.00000 0.00000 -0.00001 -0.00001 3.13586 D35 -3.13341 0.00000 0.00003 0.00001 0.00004 -3.13338 D36 -0.00226 0.00000 0.00002 -0.00007 -0.00005 -0.00231 D37 -0.00632 0.00000 -0.00002 -0.00006 -0.00008 -0.00639 D38 3.12330 0.00000 -0.00003 0.00000 -0.00003 3.12327 D39 -3.13748 0.00000 -0.00001 0.00002 0.00001 -3.13747 D40 -0.00786 0.00000 -0.00002 0.00008 0.00006 -0.00780 D41 -0.00637 0.00000 0.00000 0.00003 0.00003 -0.00634 D42 3.10906 0.00000 -0.00006 -0.00002 -0.00008 3.10898 D43 -3.13602 0.00000 0.00001 -0.00003 -0.00002 -3.13603 D44 -0.02058 0.00000 -0.00005 -0.00008 -0.00013 -0.02071 D45 -0.33679 0.00000 -0.00040 0.00008 -0.00032 -0.33711 D46 2.80618 0.00000 -0.00041 0.00008 -0.00033 2.80585 D47 2.83100 0.00000 -0.00035 0.00003 -0.00032 2.83068 D48 -0.30922 0.00000 -0.00036 0.00003 -0.00033 -0.30955 D49 3.12273 0.00000 -0.00003 0.00001 -0.00002 3.12271 D50 -0.04508 0.00000 -0.00009 -0.00004 -0.00013 -0.04521 D51 -0.02024 0.00000 -0.00002 0.00001 -0.00001 -0.02025 D52 3.09514 0.00000 -0.00008 -0.00004 -0.00012 3.09502 D53 -3.12102 0.00000 0.00003 -0.00002 0.00002 -3.12100 D54 0.01115 0.00000 0.00003 0.00003 0.00006 0.01121 D55 0.02190 0.00000 0.00002 -0.00001 0.00001 0.02190 D56 -3.12912 0.00000 0.00002 0.00004 0.00005 -3.12907 D57 0.00637 0.00000 0.00000 -0.00003 -0.00003 0.00634 D58 3.13602 0.00000 -0.00001 0.00003 0.00002 3.13603 D59 -3.10906 0.00000 0.00006 0.00002 0.00008 -3.10898 D60 0.02058 0.00000 0.00005 0.00008 0.00013 0.02071 D61 0.00632 0.00000 0.00002 0.00006 0.00008 0.00639 D62 3.13748 0.00000 0.00001 -0.00002 -0.00001 3.13747 D63 -3.12330 0.00000 0.00003 0.00000 0.00003 -3.12327 D64 0.00786 0.00000 0.00002 -0.00008 -0.00006 0.00780 D65 -0.00472 0.00000 -0.00001 -0.00006 -0.00008 -0.00479 D66 3.13341 0.00000 -0.00003 -0.00001 -0.00004 3.13338 D67 -3.13587 0.00000 0.00000 0.00001 0.00001 -3.13586 D68 0.00226 0.00000 -0.00002 0.00007 0.00005 0.00231 D69 -0.00960 0.00000 -0.00001 0.00004 0.00004 -0.00957 D70 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D71 3.13544 0.00000 0.00001 -0.00001 -0.00001 3.13544 D72 0.00335 0.00000 0.00001 -0.00006 -0.00005 0.00330 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.074993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3498 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R5 R(2,18) 1.2383 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3498 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4618 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4057 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4067 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0887 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3965 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0874 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0873 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3927 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0875 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0876 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4618 -DE/DX = 0.0 ! ! R22 R(19,31) 1.0912 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4067 -DE/DX = 0.0 ! ! R24 R(20,25) 1.4057 -DE/DX = 0.0 ! ! R25 R(21,22) 1.3927 -DE/DX = 0.0 ! ! R26 R(21,30) 1.0876 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3983 -DE/DX = 0.0 ! ! R28 R(22,29) 1.0875 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3965 -DE/DX = 0.0 ! ! R30 R(23,28) 1.0873 -DE/DX = 0.0 ! ! R31 R(24,25) 1.394 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0874 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.3917 -DE/DX = 0.0 ! ! A2 A(2,1,32) 118.0727 -DE/DX = 0.0 ! ! A3 A(19,1,32) 121.5309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.3232 -DE/DX = 0.0 ! ! A5 A(1,2,18) 121.8383 -DE/DX = 0.0 ! ! A6 A(3,2,18) 121.8383 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3917 -DE/DX = 0.0 ! ! A8 A(2,3,17) 118.0727 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.5529 -DE/DX = 0.0 ! ! A11 A(3,4,16) 116.2725 -DE/DX = 0.0 ! ! A12 A(5,4,16) 117.159 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8213 -DE/DX = 0.0 ! ! A14 A(4,5,10) 122.6101 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.5686 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.8269 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.1572 -DE/DX = 0.0 ! ! A18 A(7,6,15) 120.0137 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0581 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.829 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1126 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.657 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.2008 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.1395 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.3543 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9506 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.6916 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.5232 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8323 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.6275 -DE/DX = 0.0 ! ! A31 A(1,19,20) 126.5529 -DE/DX = 0.0 ! ! A32 A(1,19,31) 116.2725 -DE/DX = 0.0 ! ! A33 A(20,19,31) 117.159 -DE/DX = 0.0 ! ! A34 A(19,20,21) 122.6101 -DE/DX = 0.0 ! ! A35 A(19,20,25) 118.8213 -DE/DX = 0.0 ! ! A36 A(21,20,25) 118.5686 -DE/DX = 0.0 ! ! A37 A(20,21,22) 120.5232 -DE/DX = 0.0 ! ! A38 A(20,21,30) 119.8323 -DE/DX = 0.0 ! ! A39 A(22,21,30) 119.6275 -DE/DX = 0.0 ! ! A40 A(21,22,23) 120.3543 -DE/DX = 0.0 ! ! A41 A(21,22,29) 119.6916 -DE/DX = 0.0 ! ! A42 A(23,22,29) 119.9506 -DE/DX = 0.0 ! ! A43 A(22,23,24) 119.657 -DE/DX = 0.0 ! ! A44 A(22,23,28) 120.1395 -DE/DX = 0.0 ! ! A45 A(24,23,28) 120.2008 -DE/DX = 0.0 ! ! A46 A(23,24,25) 120.0581 -DE/DX = 0.0 ! ! A47 A(23,24,27) 120.1126 -DE/DX = 0.0 ! ! A48 A(25,24,27) 119.829 -DE/DX = 0.0 ! ! A49 A(20,25,24) 120.8269 -DE/DX = 0.0 ! ! A50 A(20,25,26) 119.1572 -DE/DX = 0.0 ! ! A51 A(24,25,26) 120.0137 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.9648 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) 0.1289 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.7482 -DE/DX = 0.0 ! ! D4 D(32,1,2,18) -179.0877 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 179.881 -DE/DX = 0.0 ! ! D6 D(2,1,19,31) -1.6083 -DE/DX = 0.0 ! ! D7 D(32,1,19,20) -0.9299 -DE/DX = 0.0 ! ! D8 D(32,1,19,31) 177.5807 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -179.9648 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -0.7482 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) -0.1289 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 179.0877 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -179.881 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 1.6083 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 0.9299 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) -177.5807 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -160.782 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 19.2969 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 17.717 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -162.2041 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 178.8212 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.639 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -1.2545 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.2853 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -178.9192 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 2.5827 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 1.1595 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -177.3385 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.5503 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.6476 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9941 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1921 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2702 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.672 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.5313 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.1295 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.362 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 178.9517 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.7641 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.4505 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.365 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.1361 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.6804 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -1.1793 -DE/DX = 0.0 ! ! D45 D(1,19,20,21) -19.2969 -DE/DX = 0.0 ! ! D46 D(1,19,20,25) 160.782 -DE/DX = 0.0 ! ! D47 D(31,19,20,21) 162.2041 -DE/DX = 0.0 ! ! D48 D(31,19,20,25) -17.717 -DE/DX = 0.0 ! ! D49 D(19,20,21,22) 178.9192 -DE/DX = 0.0 ! ! D50 D(19,20,21,30) -2.5827 -DE/DX = 0.0 ! ! D51 D(25,20,21,22) -1.1595 -DE/DX = 0.0 ! ! D52 D(25,20,21,30) 177.3385 -DE/DX = 0.0 ! ! D53 D(19,20,25,24) -178.8212 -DE/DX = 0.0 ! ! D54 D(19,20,25,26) 0.639 -DE/DX = 0.0 ! ! D55 D(21,20,25,24) 1.2545 -DE/DX = 0.0 ! ! D56 D(21,20,25,26) -179.2853 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 0.365 -DE/DX = 0.0 ! ! D58 D(20,21,22,29) 179.6804 -DE/DX = 0.0 ! ! D59 D(30,21,22,23) -178.1361 -DE/DX = 0.0 ! ! D60 D(30,21,22,29) 1.1793 -DE/DX = 0.0 ! ! D61 D(21,22,23,24) 0.362 -DE/DX = 0.0 ! ! D62 D(21,22,23,28) 179.7641 -DE/DX = 0.0 ! ! D63 D(29,22,23,24) -178.9517 -DE/DX = 0.0 ! ! D64 D(29,22,23,28) 0.4505 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) -0.2702 -DE/DX = 0.0 ! ! D66 D(22,23,24,27) 179.5313 -DE/DX = 0.0 ! ! D67 D(28,23,24,25) -179.672 -DE/DX = 0.0 ! ! D68 D(28,23,24,27) 0.1295 -DE/DX = 0.0 ! ! D69 D(23,24,25,20) -0.5503 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) 179.9941 -DE/DX = 0.0 ! ! D71 D(27,24,25,20) 179.6476 -DE/DX = 0.0 ! ! D72 D(27,24,25,26) 0.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050314 0.148300 0.030991 2 6 0 -0.040710 0.262640 1.509449 3 6 0 1.282392 0.148300 2.169245 4 6 0 1.386049 0.239518 3.512000 5 6 0 2.614987 0.149252 4.298471 6 6 0 2.521680 -0.142700 5.670372 7 6 0 3.667793 -0.262707 6.454739 8 6 0 4.928838 -0.081350 5.882934 9 6 0 5.034119 0.226291 4.522923 10 6 0 3.890105 0.344671 3.737501 11 1 0 3.983968 0.614237 2.687979 12 1 0 6.012909 0.385330 4.076423 13 1 0 5.824089 -0.169159 6.493702 14 1 0 3.576977 -0.494628 7.513212 15 1 0 1.538949 -0.284135 6.116910 16 1 0 0.452084 0.371183 4.060711 17 1 0 2.154687 -0.022819 1.541401 18 8 0 -1.080717 0.440659 2.157652 19 6 0 -1.210158 0.239518 -0.653476 20 6 0 -1.374961 0.149252 -2.103188 21 6 0 -0.309717 0.344671 -3.000890 22 6 0 -0.510983 0.226291 -4.373898 23 6 0 -1.778346 -0.081350 -4.878384 24 6 0 -2.847119 -0.262707 -3.998088 25 6 0 -2.647725 -0.142700 -2.623661 26 1 0 -3.481454 -0.284135 -1.938058 27 1 0 -3.837395 -0.494628 -4.382751 28 1 0 -1.932376 -0.169159 -5.951130 29 1 0 0.320976 0.385330 -5.055979 30 1 0 0.673865 0.614237 -2.622905 31 1 0 -2.114138 0.371183 -0.056655 32 1 0 0.897549 -0.022819 -0.475610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482904 0.000000 3 C 2.519570 1.482904 0.000000 4 C 3.766813 2.458941 1.349836 0.000000 5 C 5.031422 3.852821 2.511854 1.461838 0.000000 6 C 6.205034 4.903410 3.725373 2.468667 1.405723 7 C 7.433558 6.203618 4.921842 3.757432 2.434667 8 C 7.686997 6.628885 5.209683 4.275001 2.813824 9 C 6.784909 5.902224 4.429599 3.785572 2.430744 10 C 5.413287 4.519099 3.049288 2.516387 1.406699 11 H 4.853051 4.208395 2.790107 2.751110 2.164256 12 H 7.292761 6.576527 5.106006 4.663439 3.413343 13 H 8.739337 7.708767 6.279229 5.362252 3.901123 14 H 8.339917 7.050269 5.851193 4.620479 3.416807 15 H 6.304852 4.901324 3.979557 2.661418 2.156943 16 H 4.067029 2.600686 2.077674 1.091197 2.187220 17 H 2.678180 2.214109 1.088288 2.131405 2.800521 18 O 2.381153 1.238334 2.381153 2.821286 4.280917 19 C 1.349836 2.458941 3.766813 4.908308 6.257928 20 C 2.511854 3.852821 5.031422 6.257928 7.543270 21 C 3.049288 4.519099 5.413287 6.730856 7.865924 22 C 4.429599 5.902224 6.784909 8.110875 9.218872 23 C 5.209683 6.628885 7.686997 8.973009 10.176896 24 C 4.921842 6.203618 7.433558 8.635587 9.941690 25 C 3.725373 4.903410 6.205034 7.352807 8.700419 26 H 3.979557 4.901324 6.304852 7.325976 8.732050 27 H 5.851193 7.050269 8.339917 9.494758 10.835655 28 H 6.279229 7.708767 8.739337 10.036424 11.217585 29 H 5.106006 6.576527 7.292761 8.635155 9.634518 30 H 2.790107 4.208395 4.853051 6.187462 7.203444 31 H 2.077674 2.600686 4.067029 5.000395 6.432806 32 H 1.088288 2.214109 2.678180 4.025977 5.076520 6 7 8 9 10 6 C 0.000000 7 C 1.393990 0.000000 8 C 2.417303 1.396455 0.000000 9 C 2.786601 2.416170 1.398341 0.000000 10 C 2.417873 2.793155 2.421434 1.392721 0.000000 11 H 3.406745 3.880397 3.403580 2.149498 1.087645 12 H 3.874038 3.402339 2.157888 1.087513 2.150073 13 H 3.403597 2.158675 1.087300 2.159722 3.406018 14 H 2.152571 1.087382 2.157807 3.403647 3.880524 15 H 1.088651 2.155589 3.404000 3.875248 3.403663 16 H 2.671762 4.058814 4.854545 4.607568 3.453282 17 H 4.146982 5.146642 5.152499 4.152428 2.823044 18 O 5.065252 6.442673 7.089780 6.559854 5.216724 19 C 7.352807 8.635587 8.973009 8.110875 6.730856 20 C 8.700419 9.941690 10.176896 9.218872 7.865924 21 C 9.134831 10.276109 10.322126 9.229213 7.940052 22 C 10.498598 11.617257 11.614168 10.483395 9.229213 23 C 11.391674 12.575094 12.680389 11.614168 10.322126 24 C 11.059725 12.316886 12.575094 11.617257 10.276109 25 C 9.773113 11.059725 11.391674 10.498598 9.134831 26 H 9.692565 11.025027 11.486602 10.701392 9.324550 27 H 11.900713 13.184568 13.505625 12.591049 11.240870 28 H 12.445828 13.611621 13.679511 12.585477 11.315250 29 H 10.962505 12.004906 11.878973 10.676815 9.490291 30 H 8.530289 9.598763 9.536138 8.380047 7.132435 31 H 7.386050 8.731025 9.224262 8.490649 7.102623 32 H 6.358087 7.467365 7.528997 6.492966 5.180806 11 12 13 14 15 11 H 0.000000 12 H 2.469165 0.000000 13 H 4.299219 2.487237 0.000000 14 H 4.967705 4.303441 2.488944 0.000000 15 H 4.306130 4.962669 4.303210 2.479421 0.000000 16 H 3.797061 5.560865 5.921980 4.736491 2.416334 17 H 2.250944 4.634522 6.165323 6.156951 4.624143 18 O 5.095332 7.348760 8.176157 7.158974 4.802468 19 C 6.187462 8.635155 10.036424 9.494758 7.325976 20 C 7.203444 9.634518 11.217585 10.835655 8.732050 21 C 7.132435 9.490291 11.315250 11.240870 9.324550 22 C 8.380047 10.676815 12.585477 12.591049 10.701392 23 C 9.536138 11.878973 13.679511 13.505625 11.486602 24 C 9.598763 12.004906 13.611621 13.184568 11.025027 25 C 8.530289 10.962505 12.445828 11.900713 9.692565 26 H 8.828352 11.259000 12.557902 11.797976 9.491414 27 H 10.601816 13.013855 14.551543 14.017377 11.797976 28 H 10.500049 12.805734 14.664125 14.551543 12.557902 29 H 8.569643 10.760987 12.805734 13.013855 11.259000 30 H 6.257976 8.569643 10.500049 10.601816 8.828352 31 H 6.691710 9.117644 10.306046 9.510064 7.203290 32 H 4.465436 6.859628 8.536013 8.439385 6.628801 16 17 18 19 20 16 H 0.000000 17 H 3.066108 0.000000 18 O 2.444574 3.326022 0.000000 19 C 5.000395 4.025977 2.821286 0.000000 20 C 6.432806 5.076520 4.280917 1.461838 0.000000 21 C 7.102623 5.180806 5.216724 2.516387 1.406699 22 C 8.490649 6.492966 6.559854 3.785572 2.430744 23 C 9.224262 7.528997 7.089780 4.275001 2.813824 24 C 8.731025 7.467365 6.442673 3.757432 2.434667 25 C 7.386050 6.358087 5.065252 2.468667 1.405723 26 H 7.203290 6.628801 4.802468 2.661418 2.156943 27 H 9.510064 8.439385 7.158974 4.620479 3.416807 28 H 10.306046 8.536013 8.176157 5.362252 3.901123 29 H 9.117644 6.859628 7.348760 4.663439 3.413343 30 H 6.691710 4.465436 5.095332 2.751110 2.164256 31 H 4.851618 4.575138 2.444574 1.091197 2.187220 32 H 4.575138 2.376706 3.326022 2.131405 2.800521 21 22 23 24 25 21 C 0.000000 22 C 1.392721 0.000000 23 C 2.421434 1.398341 0.000000 24 C 2.793155 2.416170 1.396455 0.000000 25 C 2.417873 2.786601 2.417303 1.393990 0.000000 26 H 3.403663 3.875248 3.404000 2.155589 1.088651 27 H 3.880524 3.403647 2.157807 1.087382 2.152571 28 H 3.406018 2.159722 1.087300 2.158675 3.403597 29 H 2.150073 1.087513 2.157888 3.402339 3.874038 30 H 1.087645 2.149498 3.403580 3.880397 3.406745 31 H 3.453282 4.607568 4.854545 4.058814 2.671762 32 H 2.823044 4.152428 5.152499 5.146642 4.146982 26 27 28 29 30 26 H 0.000000 27 H 2.479421 0.000000 28 H 4.303210 2.488944 0.000000 29 H 4.962669 4.303441 2.487237 0.000000 30 H 4.306130 4.967705 4.299219 2.469165 0.000000 31 H 2.416334 4.736491 5.921980 5.560865 3.797061 32 H 4.624143 6.156951 6.165323 4.634522 2.250944 31 32 31 H 0.000000 32 H 3.066108 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.154373 -0.044941 1.259785 2 6 0 -0.924724 -0.180976 0.000000 3 6 0 -0.154373 -0.044941 -1.259785 4 6 0 -0.773834 -0.153604 -2.454154 5 6 0 -0.149666 -0.045762 -3.771635 6 6 0 -0.962391 0.223466 -4.886557 7 6 0 -0.408208 0.359094 -6.158443 8 6 0 0.968992 0.216370 -6.340194 9 6 0 1.786030 -0.068431 -5.241698 10 6 0 1.234140 -0.202368 -3.970026 11 1 0 1.876255 -0.453994 -3.128988 12 1 0 2.856907 -0.197437 -5.380494 13 1 0 1.403055 0.316412 -7.332063 14 1 0 -1.051414 0.573030 -7.008688 15 1 0 -2.036137 0.334781 -4.745707 16 1 0 -1.852561 -0.315638 -2.425809 17 1 0 0.912770 0.156236 -1.188353 18 8 0 -2.144711 -0.393351 0.000000 19 6 0 -0.773834 -0.153604 2.454154 20 6 0 -0.149666 -0.045762 3.771635 21 6 0 1.234140 -0.202368 3.970026 22 6 0 1.786030 -0.068431 5.241698 23 6 0 0.968992 0.216370 6.340194 24 6 0 -0.408208 0.359094 6.158443 25 6 0 -0.962391 0.223466 4.886557 26 1 0 -2.036137 0.334781 4.745707 27 1 0 -1.051414 0.573030 7.008688 28 1 0 1.403055 0.316412 7.332063 29 1 0 2.856907 -0.197437 5.380494 30 1 0 1.876255 -0.453994 3.128988 31 1 0 -1.852561 -0.315638 2.425809 32 1 0 0.912770 0.156236 1.188353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5808467 0.1157216 0.1083761 ********************************************************************** 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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 -- -20.52820 -11.32523 -11.25927 -11.25927 -11.25241 Alpha occ. eigenvalues -- -11.25241 -11.24686 -11.24686 -11.24652 -11.24652 Alpha occ. eigenvalues -- -11.24625 -11.24625 -11.24383 -11.24383 -11.24310 Alpha occ. eigenvalues -- -11.24310 -11.23283 -11.23281 -1.35169 -1.16215 Alpha occ. eigenvalues -- -1.16204 -1.08660 -1.07789 -1.02141 -1.02024 Alpha occ. eigenvalues -- -1.01641 -0.99512 -0.90388 -0.85413 -0.83404 Alpha occ. eigenvalues -- -0.83082 -0.80461 -0.76022 -0.71693 -0.70615 Alpha occ. eigenvalues -- -0.70556 -0.67325 -0.65060 -0.64196 -0.63012 Alpha occ. eigenvalues -- -0.62477 -0.60075 -0.59791 -0.59116 -0.58958 Alpha occ. eigenvalues -- -0.57380 -0.54039 -0.53430 -0.53253 -0.51351 Alpha occ. eigenvalues -- -0.50886 -0.50514 -0.50042 -0.49304 -0.49284 Alpha occ. eigenvalues -- -0.40957 -0.40291 -0.39897 -0.34103 -0.34101 Alpha occ. eigenvalues -- -0.31315 -0.30427 Alpha virt. eigenvalues -- 0.04784 0.10227 0.13607 0.13652 0.17194 Alpha virt. eigenvalues -- 0.22656 0.23067 0.23375 0.24072 0.26498 Alpha virt. eigenvalues -- 0.28110 0.29013 0.29348 0.30894 0.31180 Alpha virt. eigenvalues -- 0.31471 0.31834 0.33745 0.34762 0.34983 Alpha virt. eigenvalues -- 0.36888 0.37092 0.40263 0.41299 0.43384 Alpha virt. eigenvalues -- 0.43851 0.46148 0.46507 0.48051 0.48506 Alpha virt. eigenvalues -- 0.49934 0.50607 0.51820 0.56261 0.57092 Alpha virt. eigenvalues -- 0.58837 0.59028 0.62762 0.68070 0.71309 Alpha virt. eigenvalues -- 0.72537 0.73344 0.73721 0.74319 0.75620 Alpha virt. eigenvalues -- 0.75811 0.75953 0.76703 0.76937 0.78123 Alpha virt. eigenvalues -- 0.78893 0.79931 0.80941 0.81489 0.81829 Alpha virt. eigenvalues -- 0.82230 0.82259 0.83111 0.83249 0.83255 Alpha virt. eigenvalues -- 0.83480 0.83849 0.85179 0.85868 0.86800 Alpha virt. eigenvalues -- 0.87515 0.87734 0.90098 0.90657 0.92359 Alpha virt. eigenvalues -- 0.93956 0.96062 0.97582 0.98573 1.01111 Alpha virt. eigenvalues -- 1.02074 1.02685 1.05961 1.07494 1.09323 Alpha virt. eigenvalues -- 1.09395 1.10186 1.10239 1.10709 1.10785 Alpha virt. eigenvalues -- 1.12696 1.13247 1.15011 1.15249 1.15901 Alpha virt. eigenvalues -- 1.16344 1.17099 1.18437 1.18966 1.19775 Alpha virt. eigenvalues -- 1.21247 1.21854 1.22091 1.23757 1.24140 Alpha virt. eigenvalues -- 1.26071 1.26249 1.29008 1.29679 1.30626 Alpha virt. eigenvalues -- 1.34318 1.36302 1.38322 1.38343 1.40235 Alpha virt. eigenvalues -- 1.41395 1.41778 1.44493 1.45528 1.46536 Alpha virt. eigenvalues -- 1.48518 1.48538 1.50605 1.52407 1.55627 Alpha virt. eigenvalues -- 1.57749 1.62424 1.65017 1.67091 1.67485 Alpha virt. eigenvalues -- 1.69397 1.69535 1.70448 1.70575 1.71524 Alpha virt. eigenvalues -- 1.71890 1.75573 1.75607 1.76366 1.76391 Alpha virt. eigenvalues -- 1.78406 1.78528 1.79279 1.83590 1.86711 Alpha virt. eigenvalues -- 1.88206 1.99438 2.05075 2.06957 2.08985 Alpha virt. eigenvalues -- 2.09296 2.10067 2.10197 2.10916 2.11633 Alpha virt. eigenvalues -- 2.12119 2.14144 2.15516 2.15822 2.21941 Alpha virt. eigenvalues -- 2.22274 2.23338 2.26968 2.29267 2.29565 Alpha virt. eigenvalues -- 2.30094 2.31064 2.33233 2.35674 2.36870 Alpha virt. eigenvalues -- 2.37274 2.40582 2.43742 2.44427 2.44929 Alpha virt. eigenvalues -- 2.45556 2.46813 2.47453 2.49488 2.51496 Alpha virt. eigenvalues -- 2.52193 2.53587 2.57619 2.58051 2.59484 Alpha virt. eigenvalues -- 2.61129 2.62923 2.62946 2.63696 2.64901 Alpha virt. eigenvalues -- 2.71786 2.72851 2.79734 2.79940 2.81144 Alpha virt. eigenvalues -- 2.86531 2.88355 2.91174 2.91615 2.92469 Alpha virt. eigenvalues -- 2.97695 2.97870 2.99009 3.01753 3.03183 Alpha virt. eigenvalues -- 3.06300 3.07247 3.09593 3.09827 3.10186 Alpha virt. eigenvalues -- 3.10701 3.13544 3.19499 3.23546 3.29876 Alpha virt. eigenvalues -- 3.30094 3.30147 3.44824 3.46250 3.53403 Alpha virt. eigenvalues -- 3.60821 3.79033 3.79319 4.37229 4.50138 Alpha virt. eigenvalues -- 4.50261 4.51940 4.52092 4.53306 4.53311 Alpha virt. eigenvalues -- 4.58570 4.61151 4.68909 4.74368 4.74429 Alpha virt. eigenvalues -- 4.74828 4.83313 4.84964 4.99792 5.13248 Alpha virt. eigenvalues -- 5.14308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259989 0.377995 -0.109298 0.007778 -0.000002 0.000000 2 C 0.377995 4.245796 0.377995 -0.035182 0.001801 -0.000098 3 C -0.109298 0.377995 5.259989 0.599819 -0.052590 0.002135 4 C 0.007778 -0.035182 0.599819 4.921449 0.362817 -0.039793 5 C -0.000002 0.001801 -0.052590 0.362817 4.774572 0.549047 6 C 0.000000 -0.000098 0.002135 -0.039793 0.549047 4.927385 7 C 0.000000 0.000001 -0.000122 0.003631 -0.040564 0.540330 8 C 0.000000 0.000000 0.000018 0.000082 -0.026904 -0.046216 9 C 0.000000 0.000000 0.000073 0.003420 -0.039248 -0.035016 10 C -0.000003 0.000165 -0.008308 -0.042115 0.555690 -0.041415 11 H 0.000006 0.000023 0.002076 -0.001970 -0.031147 0.002697 12 H 0.000000 0.000000 0.000000 -0.000101 0.001771 0.000271 13 H 0.000000 0.000000 0.000000 0.000003 0.000251 0.002344 14 H 0.000000 0.000000 0.000001 -0.000111 0.001710 -0.027945 15 H 0.000000 -0.000002 0.000090 -0.000724 -0.034460 0.379460 16 H 0.000742 -0.004308 -0.035724 0.382348 -0.038044 -0.000709 17 H 0.000636 -0.027011 0.377145 -0.034649 -0.002245 0.000063 18 O -0.095521 0.573605 -0.095521 0.005539 0.000866 -0.000018 19 C 0.599819 -0.035182 0.007778 -0.000327 0.000000 0.000000 20 C -0.052590 0.001801 -0.000002 0.000000 0.000000 0.000000 21 C -0.008308 0.000165 -0.000003 0.000000 0.000000 0.000000 22 C 0.000073 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.000122 0.000001 0.000000 0.000000 0.000000 0.000000 25 C 0.002135 -0.000098 0.000000 0.000000 0.000000 0.000000 26 H 0.000090 -0.000002 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.002076 0.000023 0.000006 0.000000 0.000000 0.000000 31 H -0.035724 -0.004308 0.000742 -0.000017 0.000000 0.000000 32 H 0.377145 -0.027011 0.000636 -0.000179 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 2 C 0.000001 0.000000 0.000000 0.000165 0.000023 0.000000 3 C -0.000122 0.000018 0.000073 -0.008308 0.002076 0.000000 4 C 0.003631 0.000082 0.003420 -0.042115 -0.001970 -0.000101 5 C -0.040564 -0.026904 -0.039248 0.555690 -0.031147 0.001771 6 C 0.540330 -0.046216 -0.035016 -0.041415 0.002697 0.000271 7 C 4.899073 0.550527 -0.042409 -0.034179 0.000085 0.002344 8 C 0.550527 4.891410 0.544583 -0.046058 0.002344 -0.029277 9 C -0.042409 0.544583 4.901353 0.545228 -0.028891 0.381813 10 C -0.034179 -0.046058 0.545228 4.917745 0.377758 -0.028889 11 H 0.000085 0.002344 -0.028891 0.377758 0.466859 -0.001361 12 H 0.002344 -0.029277 0.381813 -0.028889 -0.001361 0.468348 13 H -0.029242 0.381472 -0.029633 0.002356 -0.000100 -0.001346 14 H 0.381084 -0.029157 0.002342 0.000267 0.000010 -0.000104 15 H -0.027470 0.002303 0.000117 0.002545 -0.000106 0.000010 16 H 0.000127 -0.000002 -0.000065 0.002165 -0.000010 0.000001 17 H 0.000001 -0.000003 0.000025 0.001574 0.001257 0.000002 18 O 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000002 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000742 0.000636 -0.095521 2 C 0.000000 0.000000 -0.000002 -0.004308 -0.027011 0.573605 3 C 0.000000 0.000001 0.000090 -0.035724 0.377145 -0.095521 4 C 0.000003 -0.000111 -0.000724 0.382348 -0.034649 0.005539 5 C 0.000251 0.001710 -0.034460 -0.038044 -0.002245 0.000866 6 C 0.002344 -0.027945 0.379460 -0.000709 0.000063 -0.000018 7 C -0.029242 0.381084 -0.027470 0.000127 0.000001 0.000000 8 C 0.381472 -0.029157 0.002303 -0.000002 -0.000003 0.000000 9 C -0.029633 0.002342 0.000117 -0.000065 0.000025 0.000000 10 C 0.002356 0.000267 0.002545 0.002165 0.001574 0.000001 11 H -0.000100 0.000010 -0.000106 -0.000010 0.001257 0.000001 12 H -0.001346 -0.000104 0.000010 0.000001 0.000002 0.000000 13 H 0.466873 -0.001326 -0.000100 0.000000 0.000000 0.000000 14 H -0.001326 0.466089 -0.001331 -0.000004 0.000000 0.000000 15 H -0.000100 -0.001331 0.460696 0.002707 0.000006 -0.000001 16 H 0.000000 -0.000004 0.002707 0.425887 0.002823 0.012496 17 H 0.000000 0.000000 0.000006 0.002823 0.480373 0.001939 18 O 0.000000 0.000000 -0.000001 0.012496 0.001939 8.198930 19 C 0.000000 0.000000 0.000000 -0.000017 -0.000179 0.005539 20 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000866 21 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000001 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000018 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000001 31 H 0.000000 0.000000 0.000000 -0.000004 -0.000014 0.012496 32 H 0.000000 0.000000 0.000000 -0.000014 0.002347 0.001939 19 20 21 22 23 24 1 C 0.599819 -0.052590 -0.008308 0.000073 0.000018 -0.000122 2 C -0.035182 0.001801 0.000165 0.000000 0.000000 0.000001 3 C 0.007778 -0.000002 -0.000003 0.000000 0.000000 0.000000 4 C -0.000327 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000179 -0.000004 -0.000002 0.000000 0.000000 0.000000 18 O 0.005539 0.000866 0.000001 0.000000 0.000000 0.000000 19 C 4.921449 0.362817 -0.042115 0.003420 0.000082 0.003631 20 C 0.362817 4.774572 0.555690 -0.039248 -0.026904 -0.040564 21 C -0.042115 0.555690 4.917745 0.545228 -0.046058 -0.034179 22 C 0.003420 -0.039248 0.545228 4.901353 0.544583 -0.042409 23 C 0.000082 -0.026904 -0.046058 0.544583 4.891410 0.550527 24 C 0.003631 -0.040564 -0.034179 -0.042409 0.550527 4.899073 25 C -0.039793 0.549047 -0.041415 -0.035016 -0.046216 0.540330 26 H -0.000724 -0.034460 0.002545 0.000117 0.002303 -0.027470 27 H -0.000111 0.001710 0.000267 0.002342 -0.029157 0.381084 28 H 0.000003 0.000251 0.002356 -0.029633 0.381472 -0.029242 29 H -0.000101 0.001771 -0.028889 0.381813 -0.029277 0.002344 30 H -0.001970 -0.031147 0.377758 -0.028891 0.002344 0.000085 31 H 0.382348 -0.038044 0.002165 -0.000065 -0.000002 0.000127 32 H -0.034649 -0.002245 0.001574 0.000025 -0.000003 0.000001 25 26 27 28 29 30 1 C 0.002135 0.000090 0.000001 0.000000 0.000000 0.002076 2 C -0.000098 -0.000002 0.000000 0.000000 0.000000 0.000023 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 18 O -0.000018 -0.000001 0.000000 0.000000 0.000000 0.000001 19 C -0.039793 -0.000724 -0.000111 0.000003 -0.000101 -0.001970 20 C 0.549047 -0.034460 0.001710 0.000251 0.001771 -0.031147 21 C -0.041415 0.002545 0.000267 0.002356 -0.028889 0.377758 22 C -0.035016 0.000117 0.002342 -0.029633 0.381813 -0.028891 23 C -0.046216 0.002303 -0.029157 0.381472 -0.029277 0.002344 24 C 0.540330 -0.027470 0.381084 -0.029242 0.002344 0.000085 25 C 4.927385 0.379460 -0.027945 0.002344 0.000271 0.002697 26 H 0.379460 0.460696 -0.001331 -0.000100 0.000010 -0.000106 27 H -0.027945 -0.001331 0.466089 -0.001326 -0.000104 0.000010 28 H 0.002344 -0.000100 -0.001326 0.466873 -0.001346 -0.000100 29 H 0.000271 0.000010 -0.000104 -0.001346 0.468348 -0.001361 30 H 0.002697 -0.000106 0.000010 -0.000100 -0.001361 0.466859 31 H -0.000709 0.002707 -0.000004 0.000000 0.000001 -0.000010 32 H 0.000063 0.000006 0.000000 0.000000 0.000002 0.001257 31 32 1 C -0.035724 0.377145 2 C -0.004308 -0.027011 3 C 0.000742 0.000636 4 C -0.000017 -0.000179 5 C 0.000000 -0.000004 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 -0.000002 11 H 0.000000 -0.000005 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000004 -0.000014 17 H -0.000014 0.002347 18 O 0.012496 0.001939 19 C 0.382348 -0.034649 20 C -0.038044 -0.002245 21 C 0.002165 0.001574 22 C -0.000065 0.000025 23 C -0.000002 -0.000003 24 C 0.000127 0.000001 25 C -0.000709 0.000063 26 H 0.002707 0.000006 27 H -0.000004 0.000000 28 H 0.000000 0.000000 29 H 0.000001 0.000002 30 H -0.000010 0.001257 31 H 0.425887 0.002823 32 H 0.002823 0.480373 Mulliken charges: 1 1 C -0.326935 2 C 0.553836 3 C -0.326935 4 C -0.131716 5 C 0.016683 6 C -0.212522 7 C -0.203217 8 C -0.195123 9 C -0.203692 10 C -0.204526 11 H 0.210475 12 H 0.206516 13 H 0.208448 14 H 0.208474 15 H 0.216259 16 H 0.249604 17 H 0.195921 18 O -0.623135 19 C -0.131716 20 C 0.016683 21 C -0.204526 22 C -0.203692 23 C -0.195123 24 C -0.203217 25 C -0.212522 26 H 0.216259 27 H 0.208474 28 H 0.208448 29 H 0.206516 30 H 0.210475 31 H 0.249604 32 H 0.195921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131014 2 C 0.553836 3 C -0.131014 4 C 0.117888 5 C 0.016683 6 C 0.003737 7 C 0.005257 8 C 0.013325 9 C 0.002824 10 C 0.005949 18 O -0.623135 19 C 0.117888 20 C 0.016683 21 C 0.005949 22 C 0.002824 23 C 0.013325 24 C 0.005257 25 C 0.003737 Electronic spatial extent (au): = 9254.2712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0945 Y= 0.5832 Z= 0.0000 Tot= 3.1489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.5481 YY= -113.2085 ZZ= -73.9649 XY= -3.1524 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6409 YY= -17.3013 ZZ= 21.9422 XY= -3.1524 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.8240 YYY= -3.1599 ZZZ= 0.0000 XYY= -5.3918 XXY= 1.4241 XXZ= 0.0000 XZZ= -0.1780 YZZ= 26.8048 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.5325 YYYY= -154.7374 ZZZZ= -10055.1266 XXXY= -18.6663 XXXZ= 0.0000 YYYX= 3.5159 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.6295 XXZZ= -1865.0453 YYZZ= -2225.5546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.2801 N-N= 1.048569203304D+03 E-N=-3.791567451147D+03 KE= 7.251409060861D+02 Symmetry A' KE= 4.122234350097D+02 Symmetry A" KE= 3.129174710765D+02 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-31G(d)\C17H14O1\ZDANOVSKAIA\20-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\trans,trans diben zidylacetone\\0,1\C,-0.0503135307,0.1483002779,0.030991089\C,-0.040710 3735,0.2626403484,1.5094489717\C,1.2823916091,0.1483002779,2.169245209 3\C,1.3860494954,0.2395178512,3.5120000249\C,2.6149869348,0.1492524549 ,4.298470773\C,2.5216800186,-0.1426999153,5.670372187\C,3.6677930614,- 0.2627065837,6.4547390559\C,4.9288380506,-0.081349932,5.8829337812\C,5 .0341194573,0.2262906097,4.5229229395\C,3.8901053579,0.3446712157,3.73 75005282\H,3.983967864,0.6142367735,2.687978666\H,6.0129087531,0.38532 9734,4.0764226253\H,5.8240885002,-0.1691591604,6.4937015622\H,3.576977 1586,-0.494627573,7.5132119412\H,1.5389488209,-0.2841352388,6.11690955 38\H,0.4520838915,0.3711834386,4.0607111166\H,2.154687191,-0.022818993 1,1.5414007395\O,-1.0807172859,0.4406590163,2.1576518885\C,-1.21015822 04,0.2395178512,-0.6534764033\C,-1.3749613693,0.1492524549,-2.10318788 83\C,-0.3097173599,0.3446712157,-3.0008904052\C,-0.5109831236,0.226290 6097,-4.3738975851\C,-1.778345554,-0.081349932,-4.8783835948\C,-2.8471 185199,-0.2627065837,-3.9980881421\C,-2.6477248648,-0.1426999153,-2.62 36614754\H,-3.4814536274,-0.2841352388,-1.9380576704\H,-3.8373946447,- 0.4946275729,-4.3827510775\H,-1.9323756018,-0.1691591604,-5.9511302538 \H,0.3209761953,0.385329734,-5.0559787443\H,0.6738645566,0.6142367735, -2.6229050578\H,-2.1141382193,0.3711834386,-0.056655012\H,0.8975488654 ,-0.0228189931,-0.4756104688\\Version=EM64L-G09RevD.01\State=1-A'\HF=- 726.7552996\MP2=-729.0735288\RMSD=6.281e-09\RMSF=3.431e-06\Dipole=0.89 32113,-0.1733676,-0.5567099\PG=CS [SG(C1O1),X(C16H14)]\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 2 hours 3 minutes 33.2 seconds. File lengths (MBytes): RWF= 5373 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 15:31:39 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.chk" ----------------------------- trans,trans dibenzidylacetone ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0503135307,0.1483002779,0.030991089 C,0,-0.0407103735,0.2626403484,1.5094489717 C,0,1.2823916091,0.1483002779,2.1692452093 C,0,1.3860494954,0.2395178512,3.5120000249 C,0,2.6149869348,0.1492524549,4.298470773 C,0,2.5216800186,-0.1426999153,5.670372187 C,0,3.6677930614,-0.2627065837,6.4547390559 C,0,4.9288380506,-0.081349932,5.8829337812 C,0,5.0341194573,0.2262906097,4.5229229395 C,0,3.8901053579,0.3446712157,3.7375005282 H,0,3.983967864,0.6142367735,2.687978666 H,0,6.0129087531,0.385329734,4.0764226253 H,0,5.8240885002,-0.1691591604,6.4937015622 H,0,3.5769771586,-0.494627573,7.5132119412 H,0,1.5389488209,-0.2841352388,6.1169095538 H,0,0.4520838915,0.3711834386,4.0607111166 H,0,2.154687191,-0.0228189931,1.5414007395 O,0,-1.0807172859,0.4406590163,2.1576518885 C,0,-1.2101582204,0.2395178512,-0.6534764033 C,0,-1.3749613693,0.1492524549,-2.1031878883 C,0,-0.3097173599,0.3446712157,-3.0008904052 C,0,-0.5109831236,0.2262906097,-4.3738975851 C,0,-1.778345554,-0.081349932,-4.8783835948 C,0,-2.8471185199,-0.2627065837,-3.9980881421 C,0,-2.6477248648,-0.1426999153,-2.6236614754 H,0,-3.4814536274,-0.2841352388,-1.9380576704 H,0,-3.8373946447,-0.4946275729,-4.3827510775 H,0,-1.9323756018,-0.1691591604,-5.9511302538 H,0,0.3209761953,0.385329734,-5.0559787443 H,0,0.6738645566,0.6142367735,-2.6229050578 H,0,-2.1141382193,0.3711834386,-0.056655012 H,0,0.8975488654,-0.0228189931,-0.4756104688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.3498 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4829 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.2383 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3498 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4618 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4057 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4067 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.394 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3965 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3983 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0873 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3927 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0876 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4618 calculate D2E/DX2 analytically ! ! R22 R(19,31) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4067 calculate D2E/DX2 analytically ! ! R24 R(20,25) 1.4057 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.3927 calculate D2E/DX2 analytically ! ! R26 R(21,30) 1.0876 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.3983 calculate D2E/DX2 analytically ! ! R28 R(22,29) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.3965 calculate D2E/DX2 analytically ! ! R30 R(23,28) 1.0873 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.394 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0874 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 120.3917 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 118.0727 calculate D2E/DX2 analytically ! ! A3 A(19,1,32) 121.5309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.3232 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 121.8383 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 121.8383 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3917 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 118.0727 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5309 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 126.5529 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 116.2725 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 117.159 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.8213 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 122.6101 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.5686 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.8269 calculate D2E/DX2 analytically ! ! A17 A(5,6,15) 119.1572 calculate D2E/DX2 analytically ! ! A18 A(7,6,15) 120.0137 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.0581 calculate D2E/DX2 analytically ! ! A20 A(6,7,14) 119.829 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 120.1126 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.657 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 120.2008 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 120.1395 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.3543 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 119.9506 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 119.6916 calculate D2E/DX2 analytically ! ! A28 A(5,10,9) 120.5232 calculate D2E/DX2 analytically ! ! A29 A(5,10,11) 119.8323 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 119.6275 calculate D2E/DX2 analytically ! ! A31 A(1,19,20) 126.5529 calculate D2E/DX2 analytically ! ! A32 A(1,19,31) 116.2725 calculate D2E/DX2 analytically ! ! A33 A(20,19,31) 117.159 calculate D2E/DX2 analytically ! ! A34 A(19,20,21) 122.6101 calculate D2E/DX2 analytically ! ! A35 A(19,20,25) 118.8213 calculate D2E/DX2 analytically ! ! A36 A(21,20,25) 118.5686 calculate D2E/DX2 analytically ! ! A37 A(20,21,22) 120.5232 calculate D2E/DX2 analytically ! ! A38 A(20,21,30) 119.8323 calculate D2E/DX2 analytically ! ! A39 A(22,21,30) 119.6275 calculate D2E/DX2 analytically ! ! A40 A(21,22,23) 120.3543 calculate D2E/DX2 analytically ! ! A41 A(21,22,29) 119.6916 calculate D2E/DX2 analytically ! ! A42 A(23,22,29) 119.9506 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 119.657 calculate D2E/DX2 analytically ! ! A44 A(22,23,28) 120.1395 calculate D2E/DX2 analytically ! ! A45 A(24,23,28) 120.2008 calculate D2E/DX2 analytically ! ! A46 A(23,24,25) 120.0581 calculate D2E/DX2 analytically ! ! A47 A(23,24,27) 120.1126 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 119.829 calculate D2E/DX2 analytically ! ! A49 A(20,25,24) 120.8269 calculate D2E/DX2 analytically ! ! A50 A(20,25,26) 119.1572 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 120.0137 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 179.9648 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,18) 0.1289 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 0.7482 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,18) -179.0877 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,20) 179.881 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,31) -1.6083 calculate D2E/DX2 analytically ! ! D7 D(32,1,19,20) -0.9299 calculate D2E/DX2 analytically ! ! D8 D(32,1,19,31) 177.5807 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -179.9648 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -0.7482 calculate D2E/DX2 analytically ! ! D11 D(18,2,3,4) -0.1289 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,17) 179.0877 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -179.881 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 1.6083 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 0.9299 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,16) -177.5807 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -160.782 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 19.2969 calculate D2E/DX2 analytically ! ! D19 D(16,4,5,6) 17.717 calculate D2E/DX2 analytically ! ! D20 D(16,4,5,10) -162.2041 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 178.8212 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) -0.639 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) -1.2545 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,15) 179.2853 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,9) -178.9192 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,11) 2.5827 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,9) 1.1595 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) -177.3385 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.5503 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,14) -179.6476 calculate D2E/DX2 analytically ! ! D31 D(15,6,7,8) -179.9941 calculate D2E/DX2 analytically ! ! D32 D(15,6,7,14) -0.1921 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.2702 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,13) 179.672 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,9) -179.5313 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,13) -0.1295 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) -0.362 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,12) 178.9517 calculate D2E/DX2 analytically ! ! D39 D(13,8,9,10) -179.7641 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,12) -0.4505 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,5) -0.365 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 178.1361 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,5) -179.6804 calculate D2E/DX2 analytically ! ! D44 D(12,9,10,11) -1.1793 calculate D2E/DX2 analytically ! ! D45 D(1,19,20,21) -19.2969 calculate D2E/DX2 analytically ! ! D46 D(1,19,20,25) 160.782 calculate D2E/DX2 analytically ! ! D47 D(31,19,20,21) 162.2041 calculate D2E/DX2 analytically ! ! D48 D(31,19,20,25) -17.717 calculate D2E/DX2 analytically ! ! D49 D(19,20,21,22) 178.9192 calculate D2E/DX2 analytically ! ! D50 D(19,20,21,30) -2.5827 calculate D2E/DX2 analytically ! ! D51 D(25,20,21,22) -1.1595 calculate D2E/DX2 analytically ! ! D52 D(25,20,21,30) 177.3385 calculate D2E/DX2 analytically ! ! D53 D(19,20,25,24) -178.8212 calculate D2E/DX2 analytically ! ! D54 D(19,20,25,26) 0.639 calculate D2E/DX2 analytically ! ! D55 D(21,20,25,24) 1.2545 calculate D2E/DX2 analytically ! ! D56 D(21,20,25,26) -179.2853 calculate D2E/DX2 analytically ! ! D57 D(20,21,22,23) 0.365 calculate D2E/DX2 analytically ! ! D58 D(20,21,22,29) 179.6804 calculate D2E/DX2 analytically ! ! D59 D(30,21,22,23) -178.1361 calculate D2E/DX2 analytically ! ! D60 D(30,21,22,29) 1.1793 calculate D2E/DX2 analytically ! ! D61 D(21,22,23,24) 0.362 calculate D2E/DX2 analytically ! ! D62 D(21,22,23,28) 179.7641 calculate D2E/DX2 analytically ! ! D63 D(29,22,23,24) -178.9517 calculate D2E/DX2 analytically ! ! D64 D(29,22,23,28) 0.4505 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) -0.2702 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,27) 179.5313 calculate D2E/DX2 analytically ! ! D67 D(28,23,24,25) -179.672 calculate D2E/DX2 analytically ! ! D68 D(28,23,24,27) 0.1295 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,20) -0.5503 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,26) 179.9941 calculate D2E/DX2 analytically ! ! D71 D(27,24,25,20) 179.6476 calculate D2E/DX2 analytically ! ! D72 D(27,24,25,26) 0.1921 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050314 0.148300 0.030991 2 6 0 -0.040710 0.262640 1.509449 3 6 0 1.282392 0.148300 2.169245 4 6 0 1.386049 0.239518 3.512000 5 6 0 2.614987 0.149252 4.298471 6 6 0 2.521680 -0.142700 5.670372 7 6 0 3.667793 -0.262707 6.454739 8 6 0 4.928838 -0.081350 5.882934 9 6 0 5.034119 0.226291 4.522923 10 6 0 3.890105 0.344671 3.737501 11 1 0 3.983968 0.614237 2.687979 12 1 0 6.012909 0.385330 4.076423 13 1 0 5.824089 -0.169159 6.493702 14 1 0 3.576977 -0.494628 7.513212 15 1 0 1.538949 -0.284135 6.116910 16 1 0 0.452084 0.371183 4.060711 17 1 0 2.154687 -0.022819 1.541401 18 8 0 -1.080717 0.440659 2.157652 19 6 0 -1.210158 0.239518 -0.653476 20 6 0 -1.374961 0.149252 -2.103188 21 6 0 -0.309717 0.344671 -3.000890 22 6 0 -0.510983 0.226291 -4.373898 23 6 0 -1.778346 -0.081350 -4.878384 24 6 0 -2.847119 -0.262707 -3.998088 25 6 0 -2.647725 -0.142700 -2.623661 26 1 0 -3.481454 -0.284135 -1.938058 27 1 0 -3.837395 -0.494628 -4.382751 28 1 0 -1.932376 -0.169159 -5.951130 29 1 0 0.320976 0.385330 -5.055979 30 1 0 0.673865 0.614237 -2.622905 31 1 0 -2.114138 0.371183 -0.056655 32 1 0 0.897549 -0.022819 -0.475610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482904 0.000000 3 C 2.519570 1.482904 0.000000 4 C 3.766813 2.458941 1.349836 0.000000 5 C 5.031422 3.852821 2.511854 1.461838 0.000000 6 C 6.205034 4.903410 3.725373 2.468667 1.405723 7 C 7.433558 6.203618 4.921842 3.757432 2.434667 8 C 7.686997 6.628885 5.209683 4.275001 2.813824 9 C 6.784909 5.902224 4.429599 3.785572 2.430744 10 C 5.413287 4.519099 3.049288 2.516387 1.406699 11 H 4.853051 4.208395 2.790107 2.751110 2.164256 12 H 7.292761 6.576527 5.106006 4.663439 3.413343 13 H 8.739337 7.708767 6.279229 5.362252 3.901123 14 H 8.339917 7.050269 5.851193 4.620479 3.416807 15 H 6.304852 4.901324 3.979557 2.661418 2.156943 16 H 4.067029 2.600686 2.077674 1.091197 2.187220 17 H 2.678180 2.214109 1.088288 2.131405 2.800521 18 O 2.381153 1.238334 2.381153 2.821286 4.280917 19 C 1.349836 2.458941 3.766813 4.908308 6.257928 20 C 2.511854 3.852821 5.031422 6.257928 7.543270 21 C 3.049288 4.519099 5.413287 6.730856 7.865924 22 C 4.429599 5.902224 6.784909 8.110875 9.218872 23 C 5.209683 6.628885 7.686997 8.973009 10.176896 24 C 4.921842 6.203618 7.433558 8.635587 9.941690 25 C 3.725373 4.903410 6.205034 7.352807 8.700419 26 H 3.979557 4.901324 6.304852 7.325976 8.732050 27 H 5.851193 7.050269 8.339917 9.494758 10.835655 28 H 6.279229 7.708767 8.739337 10.036424 11.217585 29 H 5.106006 6.576527 7.292761 8.635155 9.634518 30 H 2.790107 4.208395 4.853051 6.187462 7.203444 31 H 2.077674 2.600686 4.067029 5.000395 6.432806 32 H 1.088288 2.214109 2.678180 4.025977 5.076520 6 7 8 9 10 6 C 0.000000 7 C 1.393990 0.000000 8 C 2.417303 1.396455 0.000000 9 C 2.786601 2.416170 1.398341 0.000000 10 C 2.417873 2.793155 2.421434 1.392721 0.000000 11 H 3.406745 3.880397 3.403580 2.149498 1.087645 12 H 3.874038 3.402339 2.157888 1.087513 2.150073 13 H 3.403597 2.158675 1.087300 2.159722 3.406018 14 H 2.152571 1.087382 2.157807 3.403647 3.880524 15 H 1.088651 2.155589 3.404000 3.875248 3.403663 16 H 2.671762 4.058814 4.854545 4.607568 3.453282 17 H 4.146982 5.146642 5.152499 4.152428 2.823044 18 O 5.065252 6.442673 7.089780 6.559854 5.216724 19 C 7.352807 8.635587 8.973009 8.110875 6.730856 20 C 8.700419 9.941690 10.176896 9.218872 7.865924 21 C 9.134831 10.276109 10.322126 9.229213 7.940052 22 C 10.498598 11.617257 11.614168 10.483395 9.229213 23 C 11.391674 12.575094 12.680389 11.614168 10.322126 24 C 11.059725 12.316886 12.575094 11.617257 10.276109 25 C 9.773113 11.059725 11.391674 10.498598 9.134831 26 H 9.692565 11.025027 11.486602 10.701392 9.324550 27 H 11.900713 13.184568 13.505625 12.591049 11.240870 28 H 12.445828 13.611621 13.679511 12.585477 11.315250 29 H 10.962505 12.004906 11.878973 10.676815 9.490291 30 H 8.530289 9.598763 9.536138 8.380047 7.132435 31 H 7.386050 8.731025 9.224262 8.490649 7.102623 32 H 6.358087 7.467365 7.528997 6.492966 5.180806 11 12 13 14 15 11 H 0.000000 12 H 2.469165 0.000000 13 H 4.299219 2.487237 0.000000 14 H 4.967705 4.303441 2.488944 0.000000 15 H 4.306130 4.962669 4.303210 2.479421 0.000000 16 H 3.797061 5.560865 5.921980 4.736491 2.416334 17 H 2.250944 4.634522 6.165323 6.156951 4.624143 18 O 5.095332 7.348760 8.176157 7.158974 4.802468 19 C 6.187462 8.635155 10.036424 9.494758 7.325976 20 C 7.203444 9.634518 11.217585 10.835655 8.732050 21 C 7.132435 9.490291 11.315250 11.240870 9.324550 22 C 8.380047 10.676815 12.585477 12.591049 10.701392 23 C 9.536138 11.878973 13.679511 13.505625 11.486602 24 C 9.598763 12.004906 13.611621 13.184568 11.025027 25 C 8.530289 10.962505 12.445828 11.900713 9.692565 26 H 8.828352 11.259000 12.557902 11.797976 9.491414 27 H 10.601816 13.013855 14.551543 14.017377 11.797976 28 H 10.500049 12.805734 14.664125 14.551543 12.557902 29 H 8.569643 10.760987 12.805734 13.013855 11.259000 30 H 6.257976 8.569643 10.500049 10.601816 8.828352 31 H 6.691710 9.117644 10.306046 9.510064 7.203290 32 H 4.465436 6.859628 8.536013 8.439385 6.628801 16 17 18 19 20 16 H 0.000000 17 H 3.066108 0.000000 18 O 2.444574 3.326022 0.000000 19 C 5.000395 4.025977 2.821286 0.000000 20 C 6.432806 5.076520 4.280917 1.461838 0.000000 21 C 7.102623 5.180806 5.216724 2.516387 1.406699 22 C 8.490649 6.492966 6.559854 3.785572 2.430744 23 C 9.224262 7.528997 7.089780 4.275001 2.813824 24 C 8.731025 7.467365 6.442673 3.757432 2.434667 25 C 7.386050 6.358087 5.065252 2.468667 1.405723 26 H 7.203290 6.628801 4.802468 2.661418 2.156943 27 H 9.510064 8.439385 7.158974 4.620479 3.416807 28 H 10.306046 8.536013 8.176157 5.362252 3.901123 29 H 9.117644 6.859628 7.348760 4.663439 3.413343 30 H 6.691710 4.465436 5.095332 2.751110 2.164256 31 H 4.851618 4.575138 2.444574 1.091197 2.187220 32 H 4.575138 2.376706 3.326022 2.131405 2.800521 21 22 23 24 25 21 C 0.000000 22 C 1.392721 0.000000 23 C 2.421434 1.398341 0.000000 24 C 2.793155 2.416170 1.396455 0.000000 25 C 2.417873 2.786601 2.417303 1.393990 0.000000 26 H 3.403663 3.875248 3.404000 2.155589 1.088651 27 H 3.880524 3.403647 2.157807 1.087382 2.152571 28 H 3.406018 2.159722 1.087300 2.158675 3.403597 29 H 2.150073 1.087513 2.157888 3.402339 3.874038 30 H 1.087645 2.149498 3.403580 3.880397 3.406745 31 H 3.453282 4.607568 4.854545 4.058814 2.671762 32 H 2.823044 4.152428 5.152499 5.146642 4.146982 26 27 28 29 30 26 H 0.000000 27 H 2.479421 0.000000 28 H 4.303210 2.488944 0.000000 29 H 4.962669 4.303441 2.487237 0.000000 30 H 4.306130 4.967705 4.299219 2.469165 0.000000 31 H 2.416334 4.736491 5.921980 5.560865 3.797061 32 H 4.624143 6.156951 6.165323 4.634522 2.250944 31 32 31 H 0.000000 32 H 3.066108 0.000000 Stoichiometry C17H14O Framework group CS[SG(CO),X(C16H14)] Deg. of freedom 46 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 -0.154373 -0.044941 1.259785 2 6 0 -0.924724 -0.180976 0.000000 3 6 0 -0.154373 -0.044941 -1.259785 4 6 0 -0.773834 -0.153604 -2.454154 5 6 0 -0.149666 -0.045762 -3.771635 6 6 0 -0.962391 0.223466 -4.886557 7 6 0 -0.408208 0.359094 -6.158443 8 6 0 0.968992 0.216370 -6.340194 9 6 0 1.786030 -0.068431 -5.241698 10 6 0 1.234140 -0.202368 -3.970026 11 1 0 1.876255 -0.453994 -3.128988 12 1 0 2.856907 -0.197437 -5.380494 13 1 0 1.403055 0.316412 -7.332063 14 1 0 -1.051414 0.573030 -7.008688 15 1 0 -2.036137 0.334781 -4.745707 16 1 0 -1.852561 -0.315638 -2.425809 17 1 0 0.912770 0.156236 -1.188353 18 8 0 -2.144711 -0.393351 0.000000 19 6 0 -0.773834 -0.153604 2.454154 20 6 0 -0.149666 -0.045762 3.771635 21 6 0 1.234140 -0.202368 3.970026 22 6 0 1.786030 -0.068431 5.241698 23 6 0 0.968992 0.216370 6.340194 24 6 0 -0.408208 0.359094 6.158443 25 6 0 -0.962391 0.223466 4.886557 26 1 0 -2.036137 0.334781 4.745707 27 1 0 -1.051414 0.573030 7.008688 28 1 0 1.403055 0.316412 7.332063 29 1 0 2.856907 -0.197437 5.380494 30 1 0 1.876255 -0.453994 3.128988 31 1 0 -1.852561 -0.315638 2.425809 32 1 0 0.912770 0.156236 1.188353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5808467 0.1157216 0.1083761 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 142 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 142 symmetry adapted basis functions of A" symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1048.5692033037 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 298 RedAO= T EigKep= 3.25D-04 NBF= 156 142 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 156 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/200881/Gau-25504.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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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(RHF) = -726.755299554 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Permanent disk used for amplitudes= 266532854 words. Estimated scratch disk usage= 765060676 words. Actual scratch disk usage= 748495428 words. GetIJB would need an additional 251929624 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172152871D+00 E2= -0.3117200852D+00 alpha-beta T2 = 0.6110303976D+00 E2= -0.1694789021D+01 beta-beta T2 = 0.1172152871D+00 E2= -0.3117200852D+00 ANorm= 0.1358477446D+01 E2 = -0.2318229192D+01 EUMP2 = -0.72907352874594D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. G2DrvN: will do 3 centers at a time, making 11 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. 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. 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. 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=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 99. 96 vectors produced by pass 0 Test12= 1.48D-14 1.01D-09 XBig12= 1.13D+02 7.05D+00. AX will form 36 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.48D-14 1.01D-09 XBig12= 6.33D+00 6.48D-01. 96 vectors produced by pass 2 Test12= 1.48D-14 1.01D-09 XBig12= 1.28D-01 5.83D-02. 96 vectors produced by pass 3 Test12= 1.48D-14 1.01D-09 XBig12= 8.99D-04 4.61D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.01D-09 XBig12= 5.83D-06 2.92D-04. 96 vectors produced by pass 5 Test12= 1.48D-14 1.01D-09 XBig12= 3.43D-08 1.75D-05. 94 vectors produced by pass 6 Test12= 1.48D-14 1.01D-09 XBig12= 1.83D-10 1.14D-06. 15 vectors produced by pass 7 Test12= 1.48D-14 1.01D-09 XBig12= 1.00D-12 8.11D-08. 3 vectors produced by pass 8 Test12= 1.48D-14 1.01D-09 XBig12= 5.12D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 688 with 99 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 428190848 In DefCFB: NBatch= 1 ICI= 62 ICA=236 LFMax= 15 Large arrays: LIAPS= 5197520512 LIARS= 457835280 words. Semi-Direct transformation. ModeAB= 4 MOrb= 62 LenV= 31560038 LASXX= 701736212 LTotXX= 701736212 LenRXX= 1412038251 LTotAB= 710302039 MaxLAS= 268382376 LenRXY= 0 NonZer= 2113774463 LenScr= 3194271744 LnRSAI= 268382376 LnScr1= 410296320 LExtra= 0 Total= 5284988691 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 21734821 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 62. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172152871D+00 E2= -0.3117200852D+00 alpha-beta T2 = 0.6110303976D+00 E2= -0.1694789021D+01 beta-beta T2 = 0.1172152871D+00 E2= -0.3117200852D+00 ANorm= 0.1921177229D+01 E2 = -0.2318229192D+01 EUMP2 = -0.72907352874594D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=9.93D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.14D-04 Max=8.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.78D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.63D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=7.06D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.24D-07 Max=2.73D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=7.39D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=5.44D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.29D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.78D-09 Max=2.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.86D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.89D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.40D-11 Max=1.91D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.64D-11 Max=4.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 11 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. 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. 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. 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. Would need an additional 1964647576 words for in-memory AO integral storage. DD1Dir will call FoFJK 140 times, MxPair= 28 NAB= 1953 NAA= 0 NBB= 0 NumPrc= 7. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 28 IRICut= 35 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 28 NMatS0= 0 NMatT0= 14 NMatD0= 28 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 4.06% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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 -- -20.52820 -11.32523 -11.25927 -11.25927 -11.25241 Alpha occ. eigenvalues -- -11.25241 -11.24686 -11.24686 -11.24652 -11.24652 Alpha occ. eigenvalues -- -11.24625 -11.24625 -11.24383 -11.24383 -11.24310 Alpha occ. eigenvalues -- -11.24310 -11.23283 -11.23281 -1.35169 -1.16215 Alpha occ. eigenvalues -- -1.16204 -1.08660 -1.07789 -1.02141 -1.02024 Alpha occ. eigenvalues -- -1.01641 -0.99512 -0.90388 -0.85413 -0.83404 Alpha occ. eigenvalues -- -0.83082 -0.80461 -0.76022 -0.71693 -0.70615 Alpha occ. eigenvalues -- -0.70556 -0.67325 -0.65060 -0.64196 -0.63012 Alpha occ. eigenvalues -- -0.62477 -0.60075 -0.59791 -0.59116 -0.58958 Alpha occ. eigenvalues -- -0.57380 -0.54039 -0.53430 -0.53253 -0.51351 Alpha occ. eigenvalues -- -0.50886 -0.50513 -0.50042 -0.49304 -0.49284 Alpha occ. eigenvalues -- -0.40957 -0.40291 -0.39897 -0.34103 -0.34101 Alpha occ. eigenvalues -- -0.31315 -0.30427 Alpha virt. eigenvalues -- 0.04784 0.10227 0.13607 0.13652 0.17194 Alpha virt. eigenvalues -- 0.22656 0.23067 0.23375 0.24072 0.26498 Alpha virt. eigenvalues -- 0.28110 0.29013 0.29348 0.30894 0.31180 Alpha virt. eigenvalues -- 0.31471 0.31834 0.33745 0.34762 0.34983 Alpha virt. eigenvalues -- 0.36888 0.37092 0.40263 0.41299 0.43384 Alpha virt. eigenvalues -- 0.43851 0.46148 0.46507 0.48051 0.48506 Alpha virt. eigenvalues -- 0.49934 0.50607 0.51820 0.56261 0.57092 Alpha virt. eigenvalues -- 0.58837 0.59028 0.62762 0.68070 0.71309 Alpha virt. eigenvalues -- 0.72537 0.73344 0.73721 0.74319 0.75620 Alpha virt. eigenvalues -- 0.75811 0.75953 0.76703 0.76937 0.78123 Alpha virt. eigenvalues -- 0.78893 0.79931 0.80941 0.81489 0.81829 Alpha virt. eigenvalues -- 0.82230 0.82259 0.83111 0.83249 0.83255 Alpha virt. eigenvalues -- 0.83480 0.83849 0.85179 0.85868 0.86800 Alpha virt. eigenvalues -- 0.87515 0.87734 0.90098 0.90657 0.92359 Alpha virt. eigenvalues -- 0.93956 0.96062 0.97582 0.98573 1.01111 Alpha virt. eigenvalues -- 1.02074 1.02685 1.05961 1.07494 1.09323 Alpha virt. eigenvalues -- 1.09395 1.10186 1.10239 1.10709 1.10785 Alpha virt. eigenvalues -- 1.12696 1.13247 1.15011 1.15249 1.15901 Alpha virt. eigenvalues -- 1.16344 1.17099 1.18437 1.18966 1.19775 Alpha virt. eigenvalues -- 1.21247 1.21854 1.22092 1.23757 1.24140 Alpha virt. eigenvalues -- 1.26071 1.26249 1.29008 1.29679 1.30626 Alpha virt. eigenvalues -- 1.34318 1.36302 1.38322 1.38343 1.40235 Alpha virt. eigenvalues -- 1.41395 1.41778 1.44493 1.45528 1.46536 Alpha virt. eigenvalues -- 1.48518 1.48538 1.50605 1.52407 1.55627 Alpha virt. eigenvalues -- 1.57749 1.62424 1.65017 1.67091 1.67485 Alpha virt. eigenvalues -- 1.69397 1.69535 1.70448 1.70575 1.71524 Alpha virt. eigenvalues -- 1.71890 1.75573 1.75607 1.76366 1.76391 Alpha virt. eigenvalues -- 1.78406 1.78528 1.79279 1.83590 1.86711 Alpha virt. eigenvalues -- 1.88206 1.99438 2.05075 2.06957 2.08985 Alpha virt. eigenvalues -- 2.09296 2.10067 2.10197 2.10916 2.11633 Alpha virt. eigenvalues -- 2.12119 2.14144 2.15516 2.15822 2.21941 Alpha virt. eigenvalues -- 2.22274 2.23338 2.26968 2.29267 2.29565 Alpha virt. eigenvalues -- 2.30094 2.31064 2.33233 2.35674 2.36870 Alpha virt. eigenvalues -- 2.37274 2.40582 2.43742 2.44427 2.44929 Alpha virt. eigenvalues -- 2.45556 2.46813 2.47453 2.49488 2.51496 Alpha virt. eigenvalues -- 2.52193 2.53587 2.57619 2.58051 2.59484 Alpha virt. eigenvalues -- 2.61129 2.62923 2.62946 2.63696 2.64901 Alpha virt. eigenvalues -- 2.71786 2.72851 2.79734 2.79940 2.81144 Alpha virt. eigenvalues -- 2.86531 2.88355 2.91174 2.91615 2.92469 Alpha virt. eigenvalues -- 2.97695 2.97870 2.99009 3.01753 3.03183 Alpha virt. eigenvalues -- 3.06300 3.07247 3.09593 3.09827 3.10186 Alpha virt. eigenvalues -- 3.10701 3.13544 3.19499 3.23546 3.29876 Alpha virt. eigenvalues -- 3.30094 3.30147 3.44824 3.46250 3.53403 Alpha virt. eigenvalues -- 3.60821 3.79033 3.79319 4.37229 4.50138 Alpha virt. eigenvalues -- 4.50261 4.51940 4.52092 4.53306 4.53311 Alpha virt. eigenvalues -- 4.58570 4.61151 4.68909 4.74368 4.74429 Alpha virt. eigenvalues -- 4.74828 4.83313 4.84964 4.99792 5.13248 Alpha virt. eigenvalues -- 5.14308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259989 0.377995 -0.109298 0.007778 -0.000002 0.000000 2 C 0.377995 4.245796 0.377995 -0.035182 0.001801 -0.000098 3 C -0.109298 0.377995 5.259989 0.599819 -0.052590 0.002135 4 C 0.007778 -0.035182 0.599819 4.921449 0.362817 -0.039793 5 C -0.000002 0.001801 -0.052590 0.362817 4.774572 0.549047 6 C 0.000000 -0.000098 0.002135 -0.039793 0.549047 4.927385 7 C 0.000000 0.000001 -0.000122 0.003631 -0.040564 0.540330 8 C 0.000000 0.000000 0.000018 0.000082 -0.026904 -0.046216 9 C 0.000000 0.000000 0.000073 0.003420 -0.039248 -0.035016 10 C -0.000003 0.000165 -0.008308 -0.042115 0.555690 -0.041415 11 H 0.000006 0.000023 0.002076 -0.001970 -0.031147 0.002697 12 H 0.000000 0.000000 0.000000 -0.000101 0.001771 0.000271 13 H 0.000000 0.000000 0.000000 0.000003 0.000251 0.002344 14 H 0.000000 0.000000 0.000001 -0.000111 0.001710 -0.027945 15 H 0.000000 -0.000002 0.000090 -0.000724 -0.034460 0.379460 16 H 0.000742 -0.004308 -0.035724 0.382348 -0.038044 -0.000709 17 H 0.000636 -0.027011 0.377145 -0.034649 -0.002245 0.000063 18 O -0.095521 0.573605 -0.095521 0.005539 0.000866 -0.000018 19 C 0.599819 -0.035182 0.007778 -0.000327 0.000000 0.000000 20 C -0.052590 0.001801 -0.000002 0.000000 0.000000 0.000000 21 C -0.008308 0.000165 -0.000003 0.000000 0.000000 0.000000 22 C 0.000073 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.000122 0.000001 0.000000 0.000000 0.000000 0.000000 25 C 0.002135 -0.000098 0.000000 0.000000 0.000000 0.000000 26 H 0.000090 -0.000002 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.002076 0.000023 0.000006 0.000000 0.000000 0.000000 31 H -0.035724 -0.004308 0.000742 -0.000017 0.000000 0.000000 32 H 0.377145 -0.027011 0.000636 -0.000179 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 2 C 0.000001 0.000000 0.000000 0.000165 0.000023 0.000000 3 C -0.000122 0.000018 0.000073 -0.008308 0.002076 0.000000 4 C 0.003631 0.000082 0.003420 -0.042115 -0.001970 -0.000101 5 C -0.040564 -0.026904 -0.039248 0.555690 -0.031147 0.001771 6 C 0.540330 -0.046216 -0.035016 -0.041415 0.002697 0.000271 7 C 4.899073 0.550527 -0.042409 -0.034179 0.000085 0.002344 8 C 0.550527 4.891410 0.544583 -0.046058 0.002344 -0.029277 9 C -0.042409 0.544583 4.901353 0.545228 -0.028891 0.381813 10 C -0.034179 -0.046058 0.545228 4.917745 0.377758 -0.028889 11 H 0.000085 0.002344 -0.028891 0.377758 0.466859 -0.001361 12 H 0.002344 -0.029277 0.381813 -0.028889 -0.001361 0.468348 13 H -0.029242 0.381472 -0.029633 0.002356 -0.000100 -0.001346 14 H 0.381084 -0.029157 0.002342 0.000267 0.000010 -0.000104 15 H -0.027470 0.002303 0.000117 0.002545 -0.000106 0.000010 16 H 0.000127 -0.000002 -0.000065 0.002165 -0.000010 0.000001 17 H 0.000001 -0.000003 0.000025 0.001574 0.001257 0.000002 18 O 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000002 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000742 0.000636 -0.095521 2 C 0.000000 0.000000 -0.000002 -0.004308 -0.027011 0.573605 3 C 0.000000 0.000001 0.000090 -0.035724 0.377145 -0.095521 4 C 0.000003 -0.000111 -0.000724 0.382348 -0.034649 0.005539 5 C 0.000251 0.001710 -0.034460 -0.038044 -0.002245 0.000866 6 C 0.002344 -0.027945 0.379460 -0.000709 0.000063 -0.000018 7 C -0.029242 0.381084 -0.027470 0.000127 0.000001 0.000000 8 C 0.381472 -0.029157 0.002303 -0.000002 -0.000003 0.000000 9 C -0.029633 0.002342 0.000117 -0.000065 0.000025 0.000000 10 C 0.002356 0.000267 0.002545 0.002165 0.001574 0.000001 11 H -0.000100 0.000010 -0.000106 -0.000010 0.001257 0.000001 12 H -0.001346 -0.000104 0.000010 0.000001 0.000002 0.000000 13 H 0.466873 -0.001326 -0.000100 0.000000 0.000000 0.000000 14 H -0.001326 0.466089 -0.001331 -0.000004 0.000000 0.000000 15 H -0.000100 -0.001331 0.460696 0.002707 0.000006 -0.000001 16 H 0.000000 -0.000004 0.002707 0.425887 0.002823 0.012496 17 H 0.000000 0.000000 0.000006 0.002823 0.480373 0.001939 18 O 0.000000 0.000000 -0.000001 0.012496 0.001939 8.198930 19 C 0.000000 0.000000 0.000000 -0.000017 -0.000179 0.005539 20 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000866 21 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000001 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000018 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000001 31 H 0.000000 0.000000 0.000000 -0.000004 -0.000014 0.012496 32 H 0.000000 0.000000 0.000000 -0.000014 0.002347 0.001939 19 20 21 22 23 24 1 C 0.599819 -0.052590 -0.008308 0.000073 0.000018 -0.000122 2 C -0.035182 0.001801 0.000165 0.000000 0.000000 0.000001 3 C 0.007778 -0.000002 -0.000003 0.000000 0.000000 0.000000 4 C -0.000327 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000179 -0.000004 -0.000002 0.000000 0.000000 0.000000 18 O 0.005539 0.000866 0.000001 0.000000 0.000000 0.000000 19 C 4.921449 0.362817 -0.042115 0.003420 0.000082 0.003631 20 C 0.362817 4.774572 0.555690 -0.039248 -0.026904 -0.040564 21 C -0.042115 0.555690 4.917745 0.545228 -0.046058 -0.034179 22 C 0.003420 -0.039248 0.545228 4.901353 0.544583 -0.042409 23 C 0.000082 -0.026904 -0.046058 0.544583 4.891410 0.550527 24 C 0.003631 -0.040564 -0.034179 -0.042409 0.550527 4.899073 25 C -0.039793 0.549047 -0.041415 -0.035016 -0.046216 0.540330 26 H -0.000724 -0.034460 0.002545 0.000117 0.002303 -0.027470 27 H -0.000111 0.001710 0.000267 0.002342 -0.029157 0.381084 28 H 0.000003 0.000251 0.002356 -0.029633 0.381472 -0.029242 29 H -0.000101 0.001771 -0.028889 0.381813 -0.029277 0.002344 30 H -0.001970 -0.031147 0.377758 -0.028891 0.002344 0.000085 31 H 0.382348 -0.038044 0.002165 -0.000065 -0.000002 0.000127 32 H -0.034649 -0.002245 0.001574 0.000025 -0.000003 0.000001 25 26 27 28 29 30 1 C 0.002135 0.000090 0.000001 0.000000 0.000000 0.002076 2 C -0.000098 -0.000002 0.000000 0.000000 0.000000 0.000023 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 18 O -0.000018 -0.000001 0.000000 0.000000 0.000000 0.000001 19 C -0.039793 -0.000724 -0.000111 0.000003 -0.000101 -0.001970 20 C 0.549047 -0.034460 0.001710 0.000251 0.001771 -0.031147 21 C -0.041415 0.002545 0.000267 0.002356 -0.028889 0.377758 22 C -0.035016 0.000117 0.002342 -0.029633 0.381813 -0.028891 23 C -0.046216 0.002303 -0.029157 0.381472 -0.029277 0.002344 24 C 0.540330 -0.027470 0.381084 -0.029242 0.002344 0.000085 25 C 4.927385 0.379460 -0.027945 0.002344 0.000271 0.002697 26 H 0.379460 0.460696 -0.001331 -0.000100 0.000010 -0.000106 27 H -0.027945 -0.001331 0.466089 -0.001326 -0.000104 0.000010 28 H 0.002344 -0.000100 -0.001326 0.466873 -0.001346 -0.000100 29 H 0.000271 0.000010 -0.000104 -0.001346 0.468348 -0.001361 30 H 0.002697 -0.000106 0.000010 -0.000100 -0.001361 0.466859 31 H -0.000709 0.002707 -0.000004 0.000000 0.000001 -0.000010 32 H 0.000063 0.000006 0.000000 0.000000 0.000002 0.001257 31 32 1 C -0.035724 0.377145 2 C -0.004308 -0.027011 3 C 0.000742 0.000636 4 C -0.000017 -0.000179 5 C 0.000000 -0.000004 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 -0.000002 11 H 0.000000 -0.000005 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000004 -0.000014 17 H -0.000014 0.002347 18 O 0.012496 0.001939 19 C 0.382348 -0.034649 20 C -0.038044 -0.002245 21 C 0.002165 0.001574 22 C -0.000065 0.000025 23 C -0.000002 -0.000003 24 C 0.000127 0.000001 25 C -0.000709 0.000063 26 H 0.002707 0.000006 27 H -0.000004 0.000000 28 H 0.000000 0.000000 29 H 0.000001 0.000002 30 H -0.000010 0.001257 31 H 0.425887 0.002823 32 H 0.002823 0.480373 Mulliken charges: 1 1 C -0.326935 2 C 0.553836 3 C -0.326935 4 C -0.131716 5 C 0.016683 6 C -0.212522 7 C -0.203217 8 C -0.195123 9 C -0.203692 10 C -0.204526 11 H 0.210474 12 H 0.206516 13 H 0.208448 14 H 0.208474 15 H 0.216259 16 H 0.249604 17 H 0.195921 18 O -0.623135 19 C -0.131716 20 C 0.016683 21 C -0.204526 22 C -0.203692 23 C -0.195123 24 C -0.203217 25 C -0.212522 26 H 0.216259 27 H 0.208474 28 H 0.208448 29 H 0.206516 30 H 0.210474 31 H 0.249604 32 H 0.195921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131014 2 C 0.553836 3 C -0.131014 4 C 0.117888 5 C 0.016683 6 C 0.003737 7 C 0.005257 8 C 0.013325 9 C 0.002824 10 C 0.005949 18 O -0.623135 19 C 0.117888 20 C 0.016683 21 C 0.005949 22 C 0.002824 23 C 0.013325 24 C 0.005257 25 C 0.003737 APT charges: 1 1 C -0.520018 2 C 1.331022 3 C -0.520018 4 C 0.243422 5 C -0.042052 6 C -0.052543 7 C -0.023834 8 C -0.046753 9 C -0.041621 10 C -0.081269 11 H 0.042723 12 H 0.027087 13 H 0.032224 14 H 0.024953 15 H 0.046138 16 H 0.065248 17 H 0.038050 18 O -0.754530 19 C 0.243422 20 C -0.042052 21 C -0.081269 22 C -0.041621 23 C -0.046753 24 C -0.023834 25 C -0.052543 26 H 0.046138 27 H 0.024953 28 H 0.032224 29 H 0.027087 30 H 0.042723 31 H 0.065248 32 H 0.038050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.481968 2 C 1.331022 3 C -0.481968 4 C 0.308670 5 C -0.042052 6 C -0.006406 7 C 0.001119 8 C -0.014529 9 C -0.014534 10 C -0.038546 18 O -0.754530 19 C 0.308670 20 C -0.042052 21 C -0.038546 22 C -0.014534 23 C -0.014529 24 C 0.001119 25 C -0.006406 Electronic spatial extent (au): = 9254.2712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0945 Y= 0.5832 Z= 0.0000 Tot= 3.1489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.5481 YY= -113.2085 ZZ= -73.9650 XY= -3.1524 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6409 YY= -17.3013 ZZ= 21.9422 XY= -3.1524 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.8240 YYY= -3.1599 ZZZ= 0.0000 XYY= -5.3918 XXY= 1.4241 XXZ= 0.0000 XZZ= -0.1781 YZZ= 26.8047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.5325 YYYY= -154.7374 ZZZZ= -10055.1284 XXXY= -18.6663 XXXZ= 0.0000 YYYX= 3.5159 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.6295 XXZZ= -1865.0454 YYZZ= -2225.5547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.2801 N-N= 1.048569203304D+03 E-N=-3.791567448684D+03 KE= 7.251409058340D+02 Symmetry A' KE= 4.122234348475D+02 Symmetry A" KE= 3.129174709865D+02 Exact polarizability: 176.121 -5.960 61.856 0.000 0.000 347.065 Approx polarizability: 181.062 -6.112 73.170 0.000 0.000 234.798 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= 10100127 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 --- -1.1266 -0.4646 -0.3809 -0.0004 0.0003 0.0006 Low frequencies --- 17.8146 19.7407 35.2240 Diagonal vibrational polarizability: 6.7104297 59.4908525 31.9371903 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 -- 17.8146 19.7406 35.2240 Red. masses -- 4.9377 3.6032 5.0290 Frc consts -- 0.0009 0.0008 0.0037 IR Inten -- 0.4921 0.0341 0.1081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 -0.02 0.01 -0.15 0.07 -0.01 2 6 0.01 -0.17 0.00 0.00 0.00 0.00 -0.16 0.03 0.00 3 6 0.00 -0.14 0.00 0.01 0.02 0.01 -0.15 0.07 0.01 4 6 -0.01 -0.06 0.00 0.02 -0.01 0.01 -0.10 -0.04 -0.01 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 -0.02 0.03 6 6 0.01 0.16 0.03 -0.02 -0.16 -0.01 0.05 -0.02 -0.03 7 6 0.02 0.23 0.04 -0.04 -0.15 -0.02 0.14 0.00 0.01 8 6 0.01 0.14 0.03 -0.02 0.02 -0.01 0.16 0.02 0.11 9 6 -0.01 -0.03 0.00 0.02 0.18 0.01 0.08 0.02 0.16 10 6 -0.02 -0.10 -0.01 0.04 0.17 0.01 -0.01 -0.01 0.12 11 1 -0.04 -0.23 -0.03 0.07 0.31 0.02 -0.07 -0.02 0.17 12 1 -0.02 -0.10 -0.01 0.04 0.32 0.01 0.09 0.03 0.24 13 1 0.02 0.19 0.04 -0.03 0.03 -0.01 0.23 0.04 0.14 14 1 0.04 0.36 0.06 -0.06 -0.28 -0.03 0.20 0.00 -0.03 15 1 0.02 0.23 0.04 -0.03 -0.29 -0.02 0.04 -0.04 -0.11 16 1 -0.01 -0.03 -0.01 0.03 -0.07 0.00 -0.09 -0.13 -0.06 17 1 0.01 -0.17 0.00 0.00 0.06 0.02 -0.18 0.18 0.03 18 8 0.01 -0.19 0.00 0.00 0.00 -0.01 -0.14 -0.05 0.00 19 6 -0.01 -0.06 0.00 -0.02 0.01 0.01 -0.10 -0.04 0.01 20 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.03 21 6 -0.02 -0.10 0.01 -0.04 -0.17 0.01 -0.01 -0.01 -0.12 22 6 -0.01 -0.03 0.00 -0.02 -0.18 0.01 0.08 0.02 -0.16 23 6 0.01 0.14 -0.03 0.02 -0.02 -0.01 0.16 0.02 -0.11 24 6 0.02 0.23 -0.04 0.04 0.15 -0.02 0.14 0.00 -0.01 25 6 0.01 0.16 -0.03 0.02 0.16 -0.01 0.05 -0.02 0.03 26 1 0.02 0.23 -0.04 0.03 0.29 -0.02 0.04 -0.04 0.11 27 1 0.04 0.36 -0.06 0.06 0.28 -0.03 0.20 0.00 0.03 28 1 0.02 0.19 -0.04 0.03 -0.03 -0.01 0.23 0.04 -0.14 29 1 -0.02 -0.10 0.01 -0.04 -0.32 0.01 0.09 0.03 -0.24 30 1 -0.04 -0.23 0.03 -0.07 -0.31 0.02 -0.07 -0.02 -0.17 31 1 -0.01 -0.03 0.01 -0.03 0.07 0.00 -0.09 -0.13 0.06 32 1 0.01 -0.17 0.00 0.00 -0.06 0.02 -0.18 0.18 -0.03 4 5 6 A" A' A' Frequencies -- 75.7592 76.8990 99.0595 Red. masses -- 4.3623 3.8716 4.5801 Frc consts -- 0.0148 0.0135 0.0265 IR Inten -- 0.0880 1.7028 0.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.04 0.00 0.24 0.01 0.02 0.09 0.01 2 6 0.00 0.00 0.01 0.04 0.07 0.00 0.02 0.14 0.00 3 6 0.03 0.05 0.04 0.00 0.24 -0.01 0.02 0.09 -0.01 4 6 0.03 0.22 0.02 0.01 0.00 0.01 0.03 -0.17 0.01 5 6 0.02 0.17 0.02 -0.01 0.02 0.00 0.01 -0.16 0.00 6 6 0.01 0.09 0.01 -0.01 0.04 0.01 -0.02 -0.09 0.03 7 6 -0.01 -0.08 -0.02 -0.02 0.01 0.00 -0.03 0.07 0.05 8 6 -0.02 -0.17 -0.04 -0.02 -0.06 -0.01 -0.02 0.14 0.03 9 6 -0.01 -0.07 -0.02 -0.02 -0.09 -0.02 -0.01 0.03 -0.02 10 6 0.02 0.11 0.01 -0.02 -0.05 -0.01 0.01 -0.12 -0.02 11 1 0.03 0.18 0.02 -0.03 -0.09 -0.01 0.01 -0.19 -0.05 12 1 -0.02 -0.13 -0.03 -0.03 -0.15 -0.03 -0.01 0.07 -0.04 13 1 -0.04 -0.32 -0.06 -0.03 -0.09 -0.02 -0.03 0.28 0.04 14 1 -0.02 -0.15 -0.03 -0.01 0.04 0.01 -0.04 0.14 0.07 15 1 0.02 0.15 0.02 0.00 0.09 0.02 -0.02 -0.14 0.06 16 1 0.01 0.35 0.02 0.05 -0.24 0.03 0.05 -0.32 0.04 17 1 0.06 -0.09 0.07 -0.05 0.51 -0.04 -0.01 0.25 -0.04 18 8 0.00 0.00 -0.02 0.10 -0.25 0.00 0.01 0.22 0.00 19 6 -0.03 -0.22 0.02 0.01 0.00 -0.01 0.03 -0.17 -0.01 20 6 -0.02 -0.17 0.02 -0.01 0.02 0.00 0.01 -0.16 0.00 21 6 -0.02 -0.11 0.01 -0.02 -0.05 0.01 0.01 -0.12 0.02 22 6 0.01 0.07 -0.02 -0.02 -0.09 0.02 -0.01 0.03 0.02 23 6 0.02 0.17 -0.04 -0.02 -0.06 0.01 -0.02 0.14 -0.03 24 6 0.01 0.08 -0.02 -0.02 0.01 0.00 -0.03 0.07 -0.05 25 6 -0.01 -0.09 0.01 -0.01 0.04 -0.01 -0.02 -0.09 -0.03 26 1 -0.02 -0.15 0.02 0.00 0.09 -0.02 -0.02 -0.14 -0.06 27 1 0.02 0.15 -0.03 -0.01 0.04 -0.01 -0.04 0.14 -0.07 28 1 0.04 0.32 -0.06 -0.03 -0.09 0.02 -0.03 0.28 -0.04 29 1 0.02 0.13 -0.03 -0.03 -0.15 0.03 -0.01 0.07 0.04 30 1 -0.03 -0.18 0.02 -0.03 -0.09 0.01 0.01 -0.19 0.05 31 1 -0.01 -0.35 0.02 0.05 -0.24 -0.03 0.05 -0.32 -0.04 32 1 -0.06 0.09 0.07 -0.05 0.51 0.04 -0.01 0.25 0.04 7 8 9 A" A" A' Frequencies -- 107.6444 157.9594 188.4967 Red. masses -- 4.4873 2.5249 6.4428 Frc consts -- 0.0306 0.0371 0.1349 IR Inten -- 0.0638 2.1457 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.13 -0.07 0.00 0.23 -0.01 0.13 -0.01 -0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.15 0.00 0.00 3 6 -0.13 0.13 -0.07 0.00 -0.23 -0.01 0.13 -0.01 0.04 4 6 -0.16 0.04 -0.05 -0.05 0.04 -0.01 0.01 0.05 0.12 5 6 -0.12 0.04 -0.03 -0.04 0.00 -0.01 -0.04 0.02 0.13 6 6 -0.04 0.00 -0.10 -0.01 -0.01 -0.03 -0.06 0.00 0.16 7 6 0.07 -0.03 -0.06 0.02 -0.01 -0.02 -0.06 -0.03 0.16 8 6 0.09 -0.03 0.05 0.03 0.02 0.01 -0.05 -0.03 0.19 9 6 0.00 0.00 0.13 0.00 0.03 0.04 -0.04 0.00 0.19 10 6 -0.11 0.03 0.08 -0.03 0.01 0.02 -0.04 0.01 0.17 11 1 -0.18 0.02 0.13 -0.04 0.03 0.03 -0.06 0.01 0.19 12 1 0.01 0.00 0.22 0.01 0.05 0.07 -0.04 0.00 0.18 13 1 0.17 -0.05 0.09 0.05 0.04 0.03 -0.05 -0.05 0.19 14 1 0.14 -0.06 -0.12 0.04 -0.02 -0.04 -0.04 -0.05 0.15 15 1 -0.05 0.00 -0.19 -0.02 -0.02 -0.06 -0.06 0.00 0.17 16 1 -0.14 -0.08 -0.04 -0.10 0.34 -0.01 0.00 0.12 0.21 17 1 -0.15 0.25 -0.14 0.06 -0.53 -0.02 0.14 -0.07 0.00 18 8 0.00 0.00 0.09 0.00 0.00 0.04 0.14 0.02 0.00 19 6 0.16 -0.04 -0.05 0.05 -0.04 -0.01 0.01 0.05 -0.12 20 6 0.12 -0.04 -0.03 0.04 0.00 -0.01 -0.04 0.02 -0.13 21 6 0.11 -0.03 0.08 0.03 -0.01 0.02 -0.04 0.01 -0.17 22 6 0.00 0.00 0.13 0.00 -0.03 0.04 -0.04 0.00 -0.19 23 6 -0.09 0.03 0.05 -0.03 -0.02 0.01 -0.05 -0.03 -0.19 24 6 -0.07 0.03 -0.06 -0.02 0.01 -0.02 -0.06 -0.03 -0.16 25 6 0.04 0.00 -0.10 0.01 0.01 -0.03 -0.06 0.00 -0.16 26 1 0.05 0.00 -0.19 0.02 0.02 -0.06 -0.06 0.00 -0.17 27 1 -0.14 0.06 -0.12 -0.04 0.02 -0.04 -0.04 -0.05 -0.15 28 1 -0.17 0.05 0.09 -0.05 -0.04 0.03 -0.05 -0.05 -0.19 29 1 -0.01 0.00 0.22 -0.01 -0.05 0.07 -0.04 0.00 -0.18 30 1 0.18 -0.02 0.13 0.04 -0.03 0.03 -0.06 0.01 -0.19 31 1 0.14 0.08 -0.04 0.10 -0.34 -0.01 0.00 0.12 -0.21 32 1 0.15 -0.25 -0.14 -0.06 0.53 -0.02 0.14 -0.07 0.00 10 11 12 A' A" A' Frequencies -- 230.7399 264.6022 287.1510 Red. masses -- 4.4658 4.7672 3.5733 Frc consts -- 0.1401 0.1967 0.1736 IR Inten -- 0.5581 0.8369 2.6631 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.06 0.09 0.10 0.00 -0.04 0.05 -0.04 2 6 0.15 0.01 0.00 0.00 0.00 0.07 -0.09 0.03 0.00 3 6 0.08 0.00 -0.06 -0.09 -0.10 0.00 -0.04 0.05 0.04 4 6 -0.06 0.10 -0.02 -0.02 -0.20 -0.03 0.02 0.20 0.01 5 6 -0.13 -0.03 -0.08 0.03 0.03 0.00 0.07 -0.03 0.03 6 6 -0.06 -0.08 -0.15 0.05 0.13 0.01 0.02 -0.11 0.05 7 6 0.05 -0.02 -0.10 0.02 0.03 -0.02 -0.03 -0.03 0.04 8 6 0.07 0.09 0.00 -0.01 -0.12 -0.07 -0.02 0.11 0.02 9 6 -0.02 0.01 0.05 0.02 0.01 -0.05 0.01 -0.02 -0.03 10 6 -0.13 -0.08 -0.02 0.05 0.14 -0.02 0.06 -0.11 -0.02 11 1 -0.19 -0.12 0.01 0.08 0.18 -0.03 0.09 -0.13 -0.05 12 1 0.00 0.03 0.13 0.01 -0.01 -0.06 0.01 0.00 -0.09 13 1 0.15 0.20 0.05 -0.04 -0.29 -0.10 -0.04 0.25 0.02 14 1 0.11 -0.02 -0.15 0.00 0.04 0.00 -0.06 -0.02 0.07 15 1 -0.07 -0.09 -0.24 0.05 0.17 0.02 0.03 -0.16 0.10 16 1 -0.07 0.23 0.08 0.00 -0.37 -0.10 -0.02 0.43 -0.04 17 1 0.11 -0.12 -0.15 -0.12 0.07 -0.02 0.00 -0.20 0.11 18 8 0.16 -0.02 0.00 0.00 0.00 0.25 -0.07 -0.11 0.00 19 6 -0.06 0.10 0.02 0.02 0.20 -0.03 0.02 0.20 -0.01 20 6 -0.13 -0.03 0.08 -0.03 -0.03 0.00 0.07 -0.03 -0.03 21 6 -0.13 -0.08 0.02 -0.05 -0.14 -0.02 0.06 -0.11 0.02 22 6 -0.02 0.01 -0.05 -0.02 -0.01 -0.05 0.01 -0.02 0.03 23 6 0.07 0.09 0.00 0.01 0.12 -0.07 -0.02 0.11 -0.02 24 6 0.05 -0.02 0.10 -0.02 -0.03 -0.02 -0.03 -0.03 -0.04 25 6 -0.06 -0.08 0.15 -0.05 -0.13 0.01 0.02 -0.11 -0.05 26 1 -0.07 -0.09 0.24 -0.05 -0.17 0.02 0.03 -0.16 -0.10 27 1 0.11 -0.02 0.15 0.00 -0.04 0.00 -0.06 -0.02 -0.07 28 1 0.15 0.20 -0.05 0.04 0.29 -0.10 -0.04 0.25 -0.02 29 1 0.00 0.03 -0.13 -0.01 0.01 -0.06 0.01 0.00 0.09 30 1 -0.19 -0.12 -0.01 -0.08 -0.18 -0.03 0.09 -0.13 0.05 31 1 -0.07 0.23 -0.08 0.00 0.37 -0.10 -0.02 0.43 0.04 32 1 0.11 -0.12 0.15 0.12 -0.07 -0.02 0.00 -0.20 -0.11 13 14 15 A" A" A' Frequencies -- 291.8055 392.9444 393.1599 Red. masses -- 6.5372 3.3628 3.3650 Frc consts -- 0.3280 0.3059 0.3065 IR Inten -- 4.5323 1.3196 0.0475 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.15 0.00 0.00 0.01 0.01 0.00 0.00 3 6 -0.10 0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.07 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.06 -0.11 -0.03 0.02 0.16 0.03 -0.02 -0.16 -0.03 7 6 0.02 -0.02 -0.05 -0.02 -0.15 -0.03 0.02 0.15 0.02 8 6 0.02 0.11 -0.09 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.02 -0.01 -0.12 0.02 0.16 0.02 -0.02 -0.16 -0.02 10 6 0.06 -0.11 -0.10 -0.02 -0.16 -0.03 0.01 0.16 0.03 11 1 0.10 -0.12 -0.14 -0.04 -0.32 -0.06 0.04 0.32 0.05 12 1 0.02 -0.01 -0.14 0.04 0.29 0.04 -0.04 -0.30 -0.03 13 1 0.02 0.26 -0.08 0.00 -0.02 -0.01 0.01 0.02 0.01 14 1 -0.03 -0.01 -0.01 -0.04 -0.30 -0.05 0.05 0.30 0.04 15 1 0.05 -0.15 -0.03 0.04 0.31 0.05 -0.04 -0.31 -0.06 16 1 -0.04 0.29 -0.08 0.00 -0.01 0.00 0.00 0.01 0.01 17 1 -0.07 -0.06 0.10 0.00 0.03 0.00 0.01 -0.02 0.01 18 8 0.00 0.00 0.39 0.00 0.00 0.01 0.01 0.00 0.00 19 6 0.01 -0.16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 20 6 -0.07 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 21 6 -0.06 0.11 -0.10 0.02 0.16 -0.03 0.01 0.16 -0.03 22 6 -0.02 0.01 -0.12 -0.02 -0.16 0.02 -0.02 -0.16 0.02 23 6 -0.02 -0.11 -0.09 0.00 0.01 0.00 0.00 0.01 0.00 24 6 -0.02 0.02 -0.05 0.02 0.15 -0.03 0.02 0.15 -0.02 25 6 -0.06 0.11 -0.03 -0.02 -0.16 0.03 -0.02 -0.16 0.03 26 1 -0.05 0.15 -0.03 -0.04 -0.31 0.05 -0.04 -0.31 0.06 27 1 0.03 0.01 -0.01 0.04 0.30 -0.05 0.05 0.30 -0.04 28 1 -0.02 -0.26 -0.08 0.00 0.02 -0.01 0.01 0.02 -0.01 29 1 -0.02 0.01 -0.14 -0.04 -0.29 0.04 -0.04 -0.30 0.03 30 1 -0.10 0.12 -0.14 0.04 0.32 -0.06 0.04 0.32 -0.05 31 1 0.04 -0.29 -0.08 0.00 0.01 0.00 0.00 0.01 -0.01 32 1 0.07 0.06 0.10 0.00 -0.03 0.00 0.01 -0.02 -0.01 16 17 18 A" A' A" Frequencies -- 416.8459 460.0816 467.5939 Red. masses -- 4.3629 3.7481 5.1313 Frc consts -- 0.4467 0.4674 0.6610 IR Inten -- 8.2697 8.9628 0.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.14 0.02 -0.02 -0.03 0.01 0.05 -0.02 2 6 0.00 0.00 0.11 -0.01 -0.09 0.00 0.00 0.00 -0.01 3 6 0.14 -0.02 0.14 0.02 -0.02 0.03 -0.01 -0.05 -0.02 4 6 0.12 -0.06 0.13 0.05 -0.04 0.01 0.00 -0.05 -0.02 5 6 -0.10 0.06 -0.02 0.01 0.18 0.02 0.02 0.12 0.01 6 6 -0.05 0.00 -0.11 -0.01 0.03 -0.01 0.01 0.09 0.02 7 6 0.06 0.00 -0.10 -0.02 -0.14 -0.03 -0.03 -0.20 -0.02 8 6 0.07 0.02 -0.06 0.03 0.19 0.04 0.02 0.25 0.05 9 6 -0.02 0.00 -0.01 -0.02 -0.14 -0.02 -0.03 -0.20 -0.02 10 6 -0.12 0.00 -0.05 -0.01 0.03 0.00 0.02 0.09 0.02 11 1 -0.16 0.00 -0.03 -0.07 -0.20 -0.02 -0.04 -0.20 -0.02 12 1 -0.01 -0.05 0.09 -0.04 -0.26 -0.03 -0.04 -0.27 -0.05 13 1 0.12 0.04 -0.04 0.03 0.19 0.04 0.01 0.18 0.04 14 1 0.09 -0.02 -0.13 -0.02 -0.25 -0.06 -0.04 -0.27 -0.04 15 1 -0.06 0.01 -0.23 -0.04 -0.16 -0.05 -0.02 -0.17 0.00 16 1 0.14 -0.19 0.27 0.08 -0.26 0.01 0.02 -0.19 -0.06 17 1 0.11 0.12 0.23 -0.03 0.21 0.06 -0.04 0.09 -0.04 18 8 0.00 0.00 0.03 -0.04 0.05 0.00 0.00 0.00 0.00 19 6 -0.12 0.06 0.13 0.05 -0.04 -0.01 0.00 0.05 -0.02 20 6 0.10 -0.06 -0.02 0.01 0.18 -0.02 -0.02 -0.12 0.01 21 6 0.12 0.00 -0.05 -0.01 0.03 0.00 -0.02 -0.09 0.02 22 6 0.02 0.00 -0.01 -0.02 -0.14 0.02 0.03 0.20 -0.02 23 6 -0.07 -0.02 -0.06 0.03 0.19 -0.04 -0.02 -0.25 0.05 24 6 -0.06 0.00 -0.10 -0.02 -0.14 0.03 0.03 0.20 -0.02 25 6 0.05 0.00 -0.11 -0.01 0.03 0.01 -0.01 -0.09 0.02 26 1 0.06 -0.01 -0.23 -0.04 -0.16 0.05 0.02 0.17 0.00 27 1 -0.09 0.02 -0.13 -0.02 -0.25 0.06 0.04 0.27 -0.04 28 1 -0.12 -0.04 -0.04 0.03 0.19 -0.04 -0.01 -0.18 0.04 29 1 0.01 0.05 0.09 -0.04 -0.26 0.03 0.04 0.27 -0.05 30 1 0.16 0.00 -0.03 -0.07 -0.20 0.02 0.04 0.20 -0.02 31 1 -0.14 0.19 0.27 0.08 -0.26 -0.01 -0.02 0.19 -0.06 32 1 -0.11 -0.12 0.23 -0.03 0.21 -0.06 0.04 -0.09 -0.04 19 20 21 A' A" A' Frequencies -- 487.9221 502.8216 535.6361 Red. masses -- 7.7029 5.8927 4.1813 Frc consts -- 1.0805 0.8778 0.7068 IR Inten -- 0.1948 1.1385 5.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.02 -0.08 0.04 0.10 0.03 -0.15 2 6 -0.05 -0.11 0.00 0.00 0.00 0.03 -0.13 0.02 0.00 3 6 0.04 -0.01 0.07 0.02 0.08 0.04 0.10 0.03 0.15 4 6 0.11 -0.01 0.04 -0.02 0.04 0.05 0.18 0.01 0.12 5 6 0.01 0.30 0.02 -0.07 -0.36 -0.03 -0.08 -0.12 -0.03 6 6 -0.06 -0.20 -0.06 0.03 0.16 0.02 -0.05 0.05 -0.03 7 6 0.02 0.17 0.01 0.02 -0.09 -0.03 0.03 -0.02 -0.03 8 6 -0.01 -0.16 -0.01 0.03 0.06 -0.03 0.04 0.00 -0.02 9 6 0.02 0.16 0.04 -0.02 -0.08 -0.03 -0.01 -0.02 0.00 10 6 -0.06 -0.20 -0.04 0.00 0.16 0.01 -0.08 0.05 -0.03 11 1 -0.07 -0.07 0.01 0.02 0.17 -0.01 -0.11 0.10 0.01 12 1 -0.02 -0.11 0.01 0.03 0.24 0.06 0.02 0.11 0.10 13 1 0.02 0.05 0.02 0.01 -0.10 -0.06 0.05 -0.02 -0.02 14 1 0.01 -0.08 -0.04 0.04 0.22 0.03 0.08 0.11 -0.03 15 1 -0.05 -0.08 -0.05 0.03 0.18 -0.03 -0.05 0.12 -0.10 16 1 0.14 -0.21 0.05 -0.05 0.21 0.14 0.17 0.04 0.27 17 1 -0.01 0.22 0.18 0.06 -0.14 0.04 0.10 -0.03 0.39 18 8 -0.08 0.04 0.00 0.00 0.00 -0.02 -0.14 -0.04 0.00 19 6 0.11 -0.01 -0.04 0.02 -0.04 0.05 0.18 0.01 -0.12 20 6 0.01 0.30 -0.02 0.07 0.36 -0.03 -0.08 -0.12 0.03 21 6 -0.06 -0.20 0.04 0.00 -0.16 0.01 -0.08 0.05 0.03 22 6 0.02 0.16 -0.04 0.02 0.08 -0.03 -0.01 -0.02 0.00 23 6 -0.01 -0.16 0.01 -0.03 -0.06 -0.03 0.04 0.00 0.02 24 6 0.02 0.17 -0.01 -0.02 0.09 -0.03 0.03 -0.02 0.03 25 6 -0.06 -0.20 0.06 -0.03 -0.16 0.02 -0.05 0.05 0.03 26 1 -0.05 -0.08 0.05 -0.03 -0.18 -0.03 -0.05 0.12 0.10 27 1 0.01 -0.08 0.04 -0.04 -0.22 0.03 0.08 0.11 0.03 28 1 0.02 0.05 -0.02 -0.01 0.10 -0.06 0.05 -0.02 0.02 29 1 -0.02 -0.11 -0.01 -0.03 -0.24 0.06 0.02 0.11 -0.10 30 1 -0.07 -0.07 -0.01 -0.02 -0.17 -0.01 -0.11 0.10 -0.01 31 1 0.14 -0.21 -0.05 0.05 -0.21 0.14 0.17 0.04 -0.27 32 1 -0.01 0.22 -0.18 -0.06 0.14 0.04 0.10 -0.03 -0.39 22 23 24 A" A' A" Frequencies -- 563.6829 597.7312 632.5351 Red. masses -- 7.2989 6.4745 6.3995 Frc consts -- 1.3664 1.3629 1.5086 IR Inten -- 62.1014 0.7471 0.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 0.09 -0.01 0.00 -0.08 0.02 0.00 -0.02 2 6 0.00 0.00 0.10 0.05 0.00 0.00 0.00 0.00 -0.01 3 6 -0.13 -0.03 0.09 -0.01 0.00 0.08 -0.02 0.00 -0.02 4 6 -0.23 -0.03 0.14 -0.16 -0.02 0.19 -0.04 0.00 0.00 5 6 -0.02 0.05 0.19 -0.06 0.02 0.21 -0.09 0.03 -0.02 6 6 0.15 -0.05 0.05 0.15 -0.04 0.07 -0.19 0.01 0.11 7 6 0.09 0.00 0.00 0.13 -0.01 0.04 0.09 -0.05 0.24 8 6 0.06 0.02 -0.19 0.08 0.02 -0.21 0.09 -0.02 0.03 9 6 -0.07 0.03 -0.09 -0.09 0.03 -0.09 0.22 -0.01 -0.11 10 6 -0.04 -0.01 -0.03 -0.09 0.01 -0.04 -0.07 0.04 -0.21 11 1 0.12 -0.03 -0.16 0.09 -0.02 -0.18 -0.15 0.04 -0.15 12 1 -0.07 -0.07 -0.01 -0.08 -0.05 0.06 0.24 -0.04 0.01 13 1 0.05 0.04 -0.19 0.07 0.04 -0.22 -0.19 0.04 -0.09 14 1 -0.07 -0.08 0.11 -0.05 -0.07 0.16 0.17 -0.05 0.18 15 1 0.14 -0.05 -0.07 0.13 -0.02 -0.09 -0.20 0.02 -0.01 16 1 -0.23 -0.04 0.07 -0.16 -0.04 0.25 -0.04 0.03 0.01 17 1 -0.12 -0.02 -0.12 -0.01 0.00 -0.04 -0.02 -0.03 -0.05 18 8 0.00 0.00 -0.27 0.05 0.01 0.00 0.00 0.00 -0.01 19 6 0.23 0.03 0.14 -0.16 -0.02 -0.19 0.04 0.00 0.00 20 6 0.02 -0.05 0.19 -0.06 0.02 -0.21 0.09 -0.03 -0.02 21 6 0.04 0.01 -0.03 -0.09 0.01 0.04 0.07 -0.04 -0.21 22 6 0.07 -0.03 -0.09 -0.09 0.03 0.09 -0.22 0.01 -0.11 23 6 -0.06 -0.02 -0.19 0.08 0.02 0.21 -0.09 0.02 0.03 24 6 -0.09 0.00 0.00 0.13 -0.01 -0.04 -0.09 0.05 0.24 25 6 -0.15 0.05 0.05 0.15 -0.04 -0.07 0.19 -0.01 0.11 26 1 -0.14 0.05 -0.07 0.13 -0.02 0.09 0.20 -0.02 -0.01 27 1 0.07 0.08 0.11 -0.05 -0.07 -0.16 -0.17 0.05 0.18 28 1 -0.05 -0.04 -0.19 0.07 0.04 0.22 0.19 -0.04 -0.09 29 1 0.07 0.07 -0.01 -0.08 -0.05 -0.06 -0.24 0.04 0.01 30 1 -0.12 0.03 -0.16 0.09 -0.02 0.18 0.15 -0.04 -0.15 31 1 0.23 0.04 0.07 -0.16 -0.04 -0.25 0.04 -0.03 0.01 32 1 0.12 0.02 -0.12 -0.01 0.00 0.04 0.02 0.03 -0.05 25 26 27 A' A' A" Frequencies -- 633.2420 683.6898 722.4924 Red. masses -- 6.3333 3.3522 1.2048 Frc consts -- 1.4963 0.9232 0.3705 IR Inten -- 0.0557 3.6025 11.2779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 -0.04 0.00 -0.03 -0.02 -0.02 2 6 0.01 0.02 0.00 -0.06 0.37 0.00 0.00 0.00 -0.02 3 6 -0.03 0.00 -0.03 0.01 -0.04 0.00 0.03 0.02 -0.02 4 6 -0.04 0.00 -0.02 0.03 -0.13 0.00 0.00 0.00 0.00 5 6 -0.08 0.03 -0.03 0.01 0.08 0.01 -0.01 -0.03 0.01 6 6 -0.19 0.01 0.10 0.00 0.01 -0.01 0.01 0.01 0.01 7 6 0.08 -0.05 0.23 0.00 0.02 -0.01 0.01 0.04 0.01 8 6 0.09 -0.02 0.04 0.00 0.02 0.00 0.01 0.02 -0.01 9 6 0.23 -0.01 -0.10 -0.01 0.02 0.01 -0.01 0.04 0.01 10 6 -0.06 0.04 -0.21 -0.01 0.00 0.00 0.00 0.03 0.00 11 1 -0.15 0.03 -0.14 -0.03 -0.13 -0.02 -0.05 -0.30 -0.06 12 1 0.24 -0.05 0.00 -0.04 -0.21 -0.02 -0.05 -0.27 -0.03 13 1 -0.19 0.03 -0.08 0.00 -0.13 -0.01 -0.04 -0.38 -0.07 14 1 0.17 -0.06 0.16 -0.02 -0.22 -0.05 -0.04 -0.27 -0.03 15 1 -0.20 0.01 0.00 -0.03 -0.17 -0.04 -0.03 -0.28 -0.05 16 1 -0.05 0.03 -0.03 -0.03 0.24 -0.01 -0.01 0.07 0.03 17 1 -0.02 -0.05 -0.08 0.08 -0.41 0.01 0.04 -0.04 -0.02 18 8 0.02 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 0.02 19 6 -0.04 0.00 0.02 0.03 -0.13 0.00 0.00 0.00 0.00 20 6 -0.08 0.03 0.03 0.01 0.08 -0.01 0.01 0.03 0.01 21 6 -0.06 0.04 0.21 -0.01 0.00 0.00 0.01 -0.03 0.00 22 6 0.23 -0.01 0.10 -0.01 0.02 -0.01 0.01 -0.04 0.01 23 6 0.09 -0.02 -0.04 0.00 0.02 0.00 -0.01 -0.02 -0.01 24 6 0.08 -0.05 -0.23 0.00 0.02 0.01 -0.01 -0.04 0.01 25 6 -0.19 0.01 -0.10 0.00 0.01 0.01 -0.01 -0.01 0.01 26 1 -0.20 0.01 0.00 -0.03 -0.17 0.04 0.03 0.28 -0.05 27 1 0.17 -0.06 -0.16 -0.02 -0.22 0.05 0.04 0.27 -0.03 28 1 -0.19 0.03 0.08 0.00 -0.13 0.01 0.04 0.38 -0.07 29 1 0.24 -0.05 0.00 -0.04 -0.21 0.02 0.05 0.27 -0.03 30 1 -0.15 0.03 0.14 -0.03 -0.13 0.02 0.05 0.30 -0.06 31 1 -0.05 0.03 0.03 -0.03 0.24 0.01 0.01 -0.07 0.03 32 1 -0.02 -0.05 0.08 0.08 -0.41 -0.01 -0.04 0.04 -0.02 28 29 30 A' A" A" Frequencies -- 728.5839 745.6414 812.8672 Red. masses -- 1.2722 5.2901 1.6462 Frc consts -- 0.3979 1.7329 0.6409 IR Inten -- 140.9712 12.0477 0.1521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.18 0.01 0.17 -0.02 0.11 0.00 2 6 0.00 -0.07 0.00 0.00 0.00 0.21 0.00 0.00 0.01 3 6 0.01 0.02 0.00 -0.18 -0.01 0.17 0.02 -0.11 0.00 4 6 0.00 0.03 0.00 -0.01 -0.01 0.03 -0.03 0.11 0.01 5 6 -0.01 -0.05 -0.01 0.03 -0.02 -0.09 -0.01 -0.04 -0.01 6 6 0.00 0.02 0.00 -0.10 0.04 -0.09 0.00 -0.04 -0.01 7 6 0.00 0.05 0.01 -0.09 0.05 -0.09 -0.01 -0.01 0.00 8 6 0.00 0.02 0.00 -0.04 0.00 0.11 0.00 0.00 0.00 9 6 0.01 0.04 0.01 0.13 0.00 0.00 0.02 0.02 0.00 10 6 0.01 0.02 0.00 0.10 -0.01 -0.01 0.02 0.04 0.01 11 1 -0.05 -0.31 -0.05 -0.01 -0.10 0.05 -0.04 -0.30 -0.04 12 1 -0.03 -0.25 -0.05 0.10 -0.10 -0.17 0.00 -0.07 -0.04 13 1 -0.05 -0.40 -0.06 -0.07 -0.22 0.08 -0.02 -0.06 -0.01 14 1 -0.03 -0.25 -0.04 0.04 -0.11 -0.23 0.02 0.16 0.02 15 1 -0.04 -0.28 -0.05 -0.11 -0.15 -0.04 0.02 0.18 0.03 16 1 0.00 0.02 0.02 -0.03 0.03 -0.13 0.03 -0.23 0.01 17 1 0.00 0.05 0.01 -0.16 -0.10 0.17 -0.09 0.49 -0.03 18 8 -0.01 0.02 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 19 6 0.00 0.03 0.00 0.01 0.01 0.03 0.03 -0.11 0.01 20 6 -0.01 -0.05 0.01 -0.03 0.02 -0.09 0.01 0.04 -0.01 21 6 0.01 0.02 0.00 -0.10 0.01 -0.01 -0.02 -0.04 0.01 22 6 0.01 0.04 -0.01 -0.13 0.00 0.00 -0.02 -0.02 0.00 23 6 0.00 0.02 0.00 0.04 0.00 0.11 0.00 0.00 0.00 24 6 0.00 0.05 -0.01 0.09 -0.05 -0.09 0.01 0.01 0.00 25 6 0.00 0.02 0.00 0.10 -0.04 -0.09 0.00 0.04 -0.01 26 1 -0.04 -0.28 0.05 0.11 0.15 -0.04 -0.02 -0.18 0.03 27 1 -0.03 -0.25 0.04 -0.04 0.11 -0.23 -0.02 -0.16 0.02 28 1 -0.05 -0.40 0.06 0.07 0.22 0.08 0.02 0.06 -0.01 29 1 -0.03 -0.25 0.05 -0.10 0.10 -0.17 0.00 0.07 -0.04 30 1 -0.05 -0.31 0.05 0.01 0.10 0.05 0.04 0.30 -0.04 31 1 0.00 0.02 -0.02 0.03 -0.03 -0.13 -0.03 0.23 0.01 32 1 0.00 0.05 -0.01 0.16 0.10 0.17 0.09 -0.49 -0.03 31 32 33 A' A" A' Frequencies -- 824.6408 828.9221 853.9237 Red. masses -- 1.2803 1.3352 4.9212 Frc consts -- 0.5130 0.5405 2.1143 IR Inten -- 1.2968 0.0348 0.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.05 0.00 -0.02 0.00 -0.12 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.01 0.00 3 6 -0.01 0.02 0.00 -0.01 0.05 0.00 -0.02 0.00 0.12 4 6 0.00 -0.01 0.01 0.01 -0.05 0.00 -0.14 -0.02 0.18 5 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.04 6 6 0.01 0.06 0.01 -0.01 -0.05 -0.01 -0.06 0.02 -0.08 7 6 0.00 0.04 0.00 -0.01 -0.03 -0.01 -0.10 0.03 -0.14 8 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.04 -0.01 0.08 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.19 -0.01 -0.04 10 6 -0.01 -0.07 -0.01 0.01 0.06 0.01 0.14 -0.01 0.00 11 1 0.08 0.43 0.07 -0.06 -0.36 -0.06 0.13 -0.05 0.01 12 1 0.03 0.22 0.03 -0.03 -0.24 -0.04 0.15 -0.09 -0.27 13 1 0.00 -0.03 0.00 0.01 0.07 0.01 -0.04 0.06 0.08 14 1 -0.03 -0.26 -0.05 0.03 0.22 0.03 0.04 0.05 -0.25 15 1 -0.05 -0.39 -0.06 0.04 0.38 0.06 -0.06 0.05 -0.04 16 1 -0.01 0.02 0.01 -0.01 0.11 -0.01 -0.14 -0.05 0.30 17 1 0.00 -0.04 0.01 0.05 -0.26 0.00 -0.02 -0.03 0.06 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.01 0.00 19 6 0.00 -0.01 -0.01 -0.01 0.05 0.00 -0.14 -0.02 -0.18 20 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.04 21 6 -0.01 -0.07 0.01 -0.01 -0.06 0.01 0.14 -0.01 0.00 22 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.19 -0.01 0.04 23 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.04 -0.01 -0.08 24 6 0.00 0.04 0.00 0.01 0.03 -0.01 -0.10 0.03 0.14 25 6 0.01 0.06 -0.01 0.01 0.05 -0.01 -0.06 0.02 0.08 26 1 -0.05 -0.39 0.06 -0.04 -0.38 0.06 -0.06 0.05 0.04 27 1 -0.03 -0.26 0.05 -0.03 -0.22 0.03 0.04 0.05 0.25 28 1 0.00 -0.03 0.00 -0.01 -0.07 0.01 -0.04 0.06 -0.08 29 1 0.03 0.22 -0.03 0.03 0.24 -0.04 0.15 -0.09 0.27 30 1 0.08 0.43 -0.07 0.06 0.36 -0.06 0.13 -0.05 -0.01 31 1 -0.01 0.02 -0.01 0.01 -0.11 -0.01 -0.14 -0.05 -0.30 32 1 0.00 -0.04 -0.01 -0.05 0.26 0.00 -0.02 -0.03 -0.06 34 35 36 A' A" A' Frequencies -- 859.8936 860.5702 863.9421 Red. masses -- 1.3680 1.2426 1.8296 Frc consts -- 0.5960 0.5422 0.8046 IR Inten -- 3.4412 0.0042 12.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.01 -0.01 0.00 -0.02 0.13 0.00 2 6 -0.02 0.07 0.00 0.00 0.00 0.00 0.02 -0.13 0.00 3 6 0.02 -0.07 0.00 0.01 0.01 0.00 -0.02 0.13 0.00 4 6 -0.01 0.04 0.00 -0.01 -0.01 0.01 0.02 -0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 6 6 0.01 0.04 0.01 0.00 0.05 0.00 0.00 0.03 0.00 7 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 8 6 -0.01 -0.07 -0.01 -0.01 -0.08 -0.01 -0.01 -0.06 -0.01 9 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 10 6 0.01 0.03 0.01 0.01 0.04 0.01 0.00 0.03 0.00 11 1 -0.06 -0.31 -0.04 -0.05 -0.35 -0.06 -0.04 -0.23 -0.05 12 1 0.04 0.23 0.03 0.03 0.17 0.01 -0.01 -0.04 0.01 13 1 0.03 0.28 0.04 0.04 0.37 0.06 0.05 0.32 0.06 14 1 0.01 0.11 0.02 0.02 0.13 0.01 0.02 0.10 0.01 15 1 -0.05 -0.40 -0.06 -0.05 -0.40 -0.07 -0.03 -0.21 -0.03 16 1 0.01 -0.07 0.01 -0.02 0.03 0.03 -0.03 0.20 -0.01 17 1 -0.04 0.25 -0.02 0.01 -0.01 -0.02 0.09 -0.44 0.01 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 19 6 -0.01 0.04 0.00 0.01 0.01 0.01 0.02 -0.08 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 21 6 0.01 0.03 -0.01 -0.01 -0.04 0.01 0.00 0.03 0.00 22 6 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 23 6 -0.01 -0.07 0.01 0.01 0.08 -0.01 -0.01 -0.06 0.01 24 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 25 6 0.01 0.04 -0.01 0.00 -0.05 0.00 0.00 0.03 0.00 26 1 -0.05 -0.40 0.06 0.05 0.40 -0.07 -0.03 -0.21 0.03 27 1 0.01 0.11 -0.02 -0.02 -0.13 0.01 0.02 0.10 -0.01 28 1 0.03 0.28 -0.04 -0.04 -0.37 0.06 0.05 0.32 -0.06 29 1 0.04 0.23 -0.03 -0.03 -0.17 0.01 -0.01 -0.04 -0.01 30 1 -0.06 -0.31 0.04 0.05 0.35 -0.06 -0.04 -0.23 0.05 31 1 0.01 -0.07 -0.01 0.02 -0.03 0.03 -0.03 0.20 0.01 32 1 -0.04 0.25 0.02 -0.01 0.01 -0.02 0.09 -0.44 -0.01 37 38 39 A" A" A' Frequencies -- 885.4852 886.8110 887.0237 Red. masses -- 2.5501 1.2805 1.2853 Frc consts -- 1.1781 0.5933 0.5958 IR Inten -- 1.7043 0.0411 0.0909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.11 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.12 -0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 -0.01 -0.04 -0.01 0.01 0.04 0.01 7 6 -0.04 0.03 -0.06 0.01 0.07 0.01 -0.01 -0.07 -0.01 8 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.10 0.00 -0.03 -0.01 -0.07 -0.01 0.00 0.07 0.01 10 6 0.08 -0.01 0.01 0.01 0.04 0.01 -0.01 -0.04 -0.01 11 1 0.14 0.16 0.01 -0.04 -0.23 -0.04 0.04 0.23 0.04 12 1 0.06 -0.22 -0.18 0.06 0.42 0.07 -0.06 -0.40 -0.06 13 1 -0.02 0.22 0.06 0.00 0.00 0.00 0.00 -0.03 0.00 14 1 -0.02 -0.24 -0.15 -0.05 -0.41 -0.06 0.05 0.43 0.07 15 1 0.00 0.15 0.01 0.03 0.25 0.04 -0.03 -0.26 -0.04 16 1 -0.12 -0.03 0.29 0.00 0.01 -0.01 0.01 -0.02 0.00 17 1 0.12 0.00 -0.18 0.00 -0.02 0.00 -0.01 0.05 0.00 18 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.12 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.08 0.01 0.01 -0.01 -0.04 0.01 -0.01 -0.04 0.01 22 6 -0.10 0.00 -0.03 0.01 0.07 -0.01 0.00 0.07 -0.01 23 6 0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 -0.03 -0.06 -0.01 -0.07 0.01 -0.01 -0.07 0.01 25 6 0.01 -0.01 -0.03 0.01 0.04 -0.01 0.01 0.04 -0.01 26 1 0.00 -0.15 0.01 -0.03 -0.25 0.04 -0.03 -0.26 0.04 27 1 0.02 0.24 -0.15 0.05 0.41 -0.06 0.05 0.43 -0.07 28 1 0.02 -0.22 0.06 0.00 0.00 0.00 0.00 -0.03 0.00 29 1 -0.06 0.22 -0.18 -0.06 -0.42 0.07 -0.06 -0.40 0.06 30 1 -0.14 -0.16 0.01 0.04 0.23 -0.04 0.04 0.23 -0.04 31 1 0.12 0.03 0.29 0.00 -0.01 -0.01 0.01 -0.02 0.00 32 1 -0.12 0.00 -0.18 0.00 0.02 0.00 -0.01 0.05 0.00 40 41 42 A' A" A' Frequencies -- 894.0743 895.3075 999.4939 Red. masses -- 1.1430 1.2993 4.3579 Frc consts -- 0.5383 0.6136 2.5650 IR Inten -- 0.3438 0.9690 1.4012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.03 -0.02 -0.01 0.24 0.04 0.18 2 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.11 -0.03 0.00 3 6 0.01 -0.02 -0.01 0.03 0.02 -0.01 0.24 0.04 -0.18 4 6 0.00 0.02 -0.01 -0.04 -0.02 0.03 -0.09 -0.03 0.00 5 6 -0.01 -0.05 -0.01 0.00 0.05 0.02 -0.03 0.03 0.02 6 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.05 -0.01 0.00 7 6 0.01 0.02 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 8 6 0.00 -0.03 -0.01 0.00 0.04 0.02 -0.03 0.00 0.03 9 6 0.00 0.02 0.01 0.03 -0.03 -0.01 0.04 -0.01 -0.01 10 6 0.00 0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 11 1 0.02 0.13 0.02 0.02 -0.09 -0.02 0.08 0.06 -0.03 12 1 -0.06 -0.37 -0.06 0.08 0.35 0.01 0.04 0.02 -0.08 13 1 0.05 0.42 0.06 -0.07 -0.42 -0.06 -0.07 0.00 0.01 14 1 -0.04 -0.36 -0.05 0.04 0.36 0.02 -0.03 0.01 0.01 15 1 0.01 0.10 0.02 -0.01 -0.09 -0.02 0.06 0.01 0.00 16 1 0.01 -0.05 0.00 -0.04 0.03 0.08 -0.11 0.11 0.32 17 1 -0.01 0.07 0.00 0.05 -0.05 -0.06 0.25 0.09 -0.36 18 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.23 -0.04 0.00 19 6 0.00 0.02 0.01 0.04 0.02 0.03 -0.09 -0.03 0.00 20 6 -0.01 -0.05 0.01 0.00 -0.05 0.02 -0.03 0.03 -0.02 21 6 0.00 0.02 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 22 6 0.00 0.02 -0.01 -0.03 0.03 -0.01 0.04 -0.01 0.01 23 6 0.00 -0.03 0.01 0.00 -0.04 0.02 -0.03 0.00 -0.03 24 6 0.01 0.02 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 25 6 0.00 0.02 -0.01 0.01 0.02 -0.01 0.05 -0.01 0.00 26 1 0.01 0.10 -0.02 0.01 0.09 -0.02 0.06 0.01 0.00 27 1 -0.04 -0.36 0.05 -0.04 -0.36 0.02 -0.03 0.01 -0.01 28 1 0.05 0.42 -0.06 0.07 0.42 -0.06 -0.07 0.00 -0.01 29 1 -0.06 -0.37 0.06 -0.08 -0.35 0.01 0.04 0.02 0.08 30 1 0.02 0.13 -0.02 -0.02 0.09 -0.02 0.08 0.06 0.03 31 1 0.01 -0.05 0.00 0.04 -0.03 0.08 -0.11 0.11 -0.32 32 1 -0.01 0.07 0.00 -0.05 0.05 -0.06 0.25 0.09 0.36 43 44 45 A" A' A" Frequencies -- 1008.7968 1017.4286 1021.0330 Red. masses -- 1.1245 1.2806 5.7719 Frc consts -- 0.6742 0.7811 3.5453 IR Inten -- 0.9291 49.7073 11.6796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.03 3 6 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 4 6 0.01 -0.07 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.05 0.00 0.00 0.27 -0.03 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.03 8 6 0.01 0.00 -0.01 0.02 0.01 -0.04 -0.10 -0.02 0.23 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 10 6 0.01 0.00 0.01 0.03 -0.01 0.04 -0.17 0.06 -0.20 11 1 0.00 0.02 0.02 0.03 0.02 0.05 -0.25 0.05 -0.16 12 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.04 -0.01 0.04 13 1 0.01 0.01 -0.01 0.02 0.02 -0.04 -0.10 -0.02 0.24 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.06 0.01 0.00 15 1 -0.01 0.03 0.00 -0.05 0.03 -0.01 0.29 -0.03 0.03 16 1 -0.08 0.57 0.00 -0.08 0.56 0.00 -0.02 0.13 -0.04 17 1 -0.07 0.39 -0.01 -0.08 0.38 0.00 -0.01 0.11 -0.05 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.07 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 0.17 -0.06 -0.20 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 23 6 -0.01 0.00 -0.01 0.02 0.01 0.04 0.10 0.02 0.23 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 25 6 0.01 0.00 0.00 -0.05 0.00 0.00 -0.27 0.03 -0.02 26 1 0.01 -0.03 0.00 -0.05 0.03 0.01 -0.29 0.03 0.03 27 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 -0.01 0.00 28 1 -0.01 -0.01 -0.01 0.02 0.02 0.04 0.10 0.02 0.24 29 1 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.04 0.01 0.04 30 1 0.00 -0.02 0.02 0.03 0.02 -0.05 0.25 -0.05 -0.16 31 1 0.08 -0.57 0.00 -0.08 0.56 0.00 0.02 -0.13 -0.04 32 1 0.07 -0.39 -0.01 -0.08 0.38 0.00 0.01 -0.11 -0.05 46 47 48 A' A" A' Frequencies -- 1022.5785 1068.2710 1069.6524 Red. masses -- 3.6696 2.2521 2.1961 Frc consts -- 2.2608 1.5143 1.4804 IR Inten -- 8.3062 0.0203 0.6560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 2 6 0.02 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 4 6 0.02 -0.04 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 5 6 0.00 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 6 6 0.19 -0.02 -0.02 0.02 -0.01 0.05 0.02 -0.01 0.05 7 6 -0.03 0.01 -0.03 -0.11 0.03 -0.07 -0.11 0.02 -0.06 8 6 -0.07 -0.02 0.16 0.04 0.01 -0.10 0.04 0.01 -0.10 9 6 0.04 -0.01 0.00 0.13 -0.02 0.04 0.12 -0.02 0.04 10 6 -0.13 0.05 -0.15 -0.06 0.00 0.02 -0.05 0.00 0.02 11 1 -0.20 0.04 -0.11 -0.25 0.02 0.17 -0.24 0.02 0.17 12 1 0.03 -0.02 0.04 0.16 -0.08 0.30 0.16 -0.08 0.31 13 1 -0.06 -0.01 0.17 0.05 0.01 -0.11 0.05 0.01 -0.11 14 1 -0.05 0.00 -0.01 -0.33 0.03 0.09 -0.34 0.02 0.09 15 1 0.21 -0.01 0.02 0.04 -0.05 0.28 0.04 -0.05 0.29 16 1 -0.05 0.39 -0.07 0.02 -0.02 -0.02 0.02 -0.03 -0.03 17 1 -0.09 0.28 0.04 -0.02 -0.02 0.07 0.00 -0.03 0.00 18 8 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.04 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 20 6 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 21 6 -0.13 0.05 0.15 0.06 0.00 0.02 -0.05 0.00 -0.02 22 6 0.04 -0.01 0.00 -0.13 0.02 0.04 0.12 -0.02 -0.04 23 6 -0.07 -0.02 -0.16 -0.04 -0.01 -0.10 0.04 0.01 0.10 24 6 -0.03 0.01 0.03 0.11 -0.03 -0.07 -0.11 0.02 0.06 25 6 0.19 -0.02 0.02 -0.02 0.01 0.05 0.02 -0.01 -0.05 26 1 0.21 -0.01 -0.02 -0.04 0.05 0.28 0.04 -0.05 -0.29 27 1 -0.05 0.00 0.01 0.33 -0.03 0.09 -0.34 0.02 -0.09 28 1 -0.06 -0.01 -0.17 -0.05 -0.01 -0.11 0.05 0.01 0.11 29 1 0.03 -0.02 -0.04 -0.16 0.08 0.30 0.16 -0.08 -0.31 30 1 -0.20 0.04 0.11 0.25 -0.02 0.17 -0.24 0.02 -0.17 31 1 -0.05 0.39 0.07 -0.02 0.02 -0.02 0.02 -0.03 0.03 32 1 -0.09 0.28 -0.04 0.02 0.02 0.07 0.00 -0.03 0.00 49 50 51 A" A' A" Frequencies -- 1125.3717 1127.2346 1146.3900 Red. masses -- 1.5741 1.6015 2.2600 Frc consts -- 1.1746 1.1990 1.7499 IR Inten -- 13.2519 6.7284 305.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.02 -0.02 2 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.28 3 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.08 0.02 -0.02 4 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.03 5 6 0.04 -0.01 0.03 -0.04 0.01 -0.04 0.02 0.01 -0.07 6 6 -0.06 0.00 0.05 0.06 0.00 -0.05 0.02 0.00 -0.01 7 6 -0.03 0.01 -0.06 0.03 -0.01 0.06 0.00 -0.01 0.04 8 6 0.06 -0.01 0.02 -0.06 0.01 -0.03 -0.01 0.01 -0.03 9 6 -0.05 0.00 0.02 0.05 0.00 -0.02 0.00 0.00 0.02 10 6 0.00 0.01 -0.07 0.00 -0.01 0.08 0.00 0.00 0.03 11 1 0.21 0.00 -0.24 -0.23 0.00 0.26 -0.10 0.03 0.11 12 1 -0.03 -0.02 0.19 0.03 0.02 -0.18 0.01 -0.02 0.06 13 1 0.35 -0.07 0.14 -0.36 0.07 -0.15 -0.10 0.03 -0.07 14 1 0.11 0.01 -0.17 -0.13 -0.01 0.19 -0.11 -0.01 0.12 15 1 -0.04 -0.04 0.30 0.04 0.04 -0.30 0.02 0.00 0.00 16 1 0.00 0.00 -0.09 0.00 0.00 0.06 -0.02 -0.01 -0.14 17 1 0.02 0.02 -0.21 -0.01 -0.03 0.12 0.14 -0.01 -0.58 18 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 19 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.03 20 6 -0.04 0.01 0.03 -0.04 0.01 0.04 -0.02 -0.01 -0.07 21 6 0.00 -0.01 -0.07 0.00 -0.01 -0.08 0.00 0.00 0.03 22 6 0.05 0.00 0.02 0.05 0.00 0.02 0.00 0.00 0.02 23 6 -0.06 0.01 0.02 -0.06 0.01 0.03 0.01 -0.01 -0.03 24 6 0.03 -0.01 -0.06 0.03 -0.01 -0.06 0.00 0.01 0.04 25 6 0.06 0.00 0.05 0.06 0.00 0.05 -0.02 0.00 -0.01 26 1 0.04 0.04 0.30 0.04 0.04 0.30 -0.02 0.00 0.00 27 1 -0.11 -0.01 -0.17 -0.13 -0.01 -0.19 0.11 0.01 0.12 28 1 -0.35 0.07 0.14 -0.36 0.07 0.15 0.10 -0.03 -0.07 29 1 0.03 0.02 0.19 0.03 0.02 0.18 -0.01 0.02 0.06 30 1 -0.21 0.00 -0.24 -0.23 0.00 -0.26 0.10 -0.03 0.11 31 1 0.00 0.00 -0.09 0.00 0.00 -0.06 0.02 0.01 -0.14 32 1 -0.02 -0.02 -0.21 -0.01 -0.03 -0.12 -0.14 0.01 -0.58 52 53 54 A' A" A" Frequencies -- 1216.2702 1216.2786 1234.2688 Red. masses -- 1.0711 1.0727 1.1433 Frc consts -- 0.9335 0.9350 1.0262 IR Inten -- 0.0460 1.3905 21.9228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 7 6 -0.02 0.00 0.02 -0.02 0.00 0.02 0.03 0.00 -0.01 8 6 0.04 -0.01 0.01 0.04 -0.01 0.01 0.00 0.00 -0.01 9 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 11 1 -0.09 0.00 0.07 -0.10 0.01 0.07 -0.27 0.01 0.21 12 1 -0.04 0.06 -0.33 -0.04 0.06 -0.33 -0.04 0.05 -0.29 13 1 0.44 -0.08 0.18 0.44 -0.08 0.18 0.01 0.00 0.00 14 1 -0.28 0.00 0.22 -0.29 0.00 0.22 0.25 0.00 -0.18 15 1 -0.01 0.02 -0.10 -0.01 0.02 -0.10 0.05 -0.07 0.41 16 1 0.00 0.00 0.03 -0.01 0.00 0.02 -0.02 0.01 0.10 17 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 22 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.01 -0.01 -0.03 23 6 0.04 -0.01 -0.01 -0.04 0.01 0.01 0.00 0.00 -0.01 24 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 26 1 -0.01 0.02 0.10 0.01 -0.02 -0.10 -0.05 0.07 0.41 27 1 -0.28 0.00 -0.22 0.29 0.00 0.22 -0.25 0.00 -0.18 28 1 0.44 -0.08 -0.18 -0.44 0.08 0.18 -0.01 0.00 0.00 29 1 -0.04 0.06 0.33 0.04 -0.06 -0.33 0.04 -0.05 -0.29 30 1 -0.09 0.00 -0.07 0.10 -0.01 0.07 0.27 -0.01 0.21 31 1 0.00 0.00 -0.03 0.01 0.00 0.02 0.02 -0.01 0.10 32 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.05 55 56 57 A' A" A' Frequencies -- 1234.5742 1256.6923 1259.7614 Red. masses -- 1.1317 1.7185 1.6394 Frc consts -- 1.0163 1.5990 1.5329 IR Inten -- 0.0813 34.7120 0.3968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 4 6 0.01 0.00 0.00 0.07 0.01 0.00 -0.06 -0.01 0.00 5 6 -0.01 0.00 0.03 -0.02 -0.02 0.14 0.02 0.02 -0.13 6 6 -0.01 0.01 -0.04 -0.02 0.00 0.02 0.02 0.00 -0.02 7 6 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.01 -0.01 0.04 8 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.03 0.04 0.00 -0.03 -0.04 0.00 0.03 10 6 0.02 0.00 -0.02 -0.04 0.00 0.03 0.04 0.00 -0.03 11 1 0.27 -0.01 -0.21 -0.11 0.02 0.10 0.10 -0.02 -0.09 12 1 0.04 -0.05 0.30 0.02 0.04 -0.28 -0.02 -0.04 0.25 13 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 14 1 -0.26 0.00 0.19 0.15 0.01 -0.16 -0.14 -0.01 0.15 15 1 -0.05 0.07 -0.40 -0.05 0.04 -0.22 0.05 -0.04 0.22 16 1 0.02 0.00 -0.11 0.07 -0.01 -0.42 -0.06 0.01 0.46 17 1 0.00 0.00 -0.07 0.01 -0.02 -0.28 -0.02 0.01 0.28 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 19 6 0.01 0.00 0.00 -0.07 -0.01 0.00 -0.06 -0.01 0.00 20 6 -0.01 0.00 -0.03 0.02 0.02 0.14 0.02 0.02 0.13 21 6 0.02 0.00 0.02 0.04 0.00 0.03 0.04 0.00 0.03 22 6 0.01 -0.01 -0.03 -0.04 0.00 -0.03 -0.04 0.00 -0.03 23 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.01 -0.01 -0.04 25 6 -0.01 0.01 0.04 0.02 0.00 0.02 0.02 0.00 0.02 26 1 -0.05 0.07 0.40 0.05 -0.04 -0.22 0.05 -0.04 -0.22 27 1 -0.26 0.00 -0.19 -0.15 -0.01 -0.16 -0.14 -0.01 -0.15 28 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 29 1 0.04 -0.05 -0.30 -0.02 -0.04 -0.28 -0.02 -0.04 -0.25 30 1 0.27 -0.01 0.21 0.11 -0.02 0.10 0.10 -0.02 0.09 31 1 0.02 0.00 0.11 -0.07 0.01 -0.42 -0.06 0.01 -0.46 32 1 0.00 0.00 0.07 -0.01 0.02 -0.28 -0.02 0.01 -0.28 58 59 60 A' A" A' Frequencies -- 1329.5368 1344.3415 1367.1668 Red. masses -- 1.9196 1.5865 1.3736 Frc consts -- 1.9992 1.6893 1.5127 IR Inten -- 0.4224 23.4767 1.9695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 0.09 0.01 -0.04 0.06 0.01 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 3 6 -0.03 -0.01 -0.09 -0.09 -0.01 -0.04 0.06 0.01 -0.01 4 6 0.04 0.01 -0.09 0.10 0.01 -0.02 -0.07 -0.01 -0.02 5 6 -0.09 0.00 0.10 -0.07 0.01 0.02 0.05 -0.01 0.02 6 6 0.01 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.02 7 6 -0.01 0.01 -0.04 0.01 0.00 -0.02 -0.02 0.00 0.01 8 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 9 6 0.04 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.02 10 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.02 0.00 -0.03 11 1 0.24 -0.02 -0.17 0.20 -0.01 -0.13 -0.20 0.00 0.14 12 1 0.03 0.02 -0.15 0.01 0.03 -0.16 0.01 -0.03 0.19 13 1 0.00 0.00 0.00 -0.06 0.01 -0.02 0.13 -0.02 0.05 14 1 0.03 0.01 -0.07 -0.06 0.00 0.03 0.13 0.00 -0.11 15 1 0.00 0.01 -0.03 0.03 -0.02 0.11 -0.04 0.05 -0.24 16 1 0.05 0.00 0.30 0.11 0.02 0.52 -0.08 -0.02 -0.23 17 1 -0.07 0.00 0.49 -0.07 -0.02 -0.28 0.04 0.01 0.46 18 8 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.04 0.01 0.09 -0.10 -0.01 -0.02 -0.07 -0.01 0.02 20 6 -0.09 0.00 -0.10 0.07 -0.01 0.02 0.05 -0.01 -0.02 21 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 0.00 0.03 22 6 0.04 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.02 23 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 24 6 -0.01 0.01 0.04 -0.01 0.00 -0.02 -0.02 0.00 -0.01 25 6 0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.02 26 1 0.00 0.01 0.03 -0.03 0.02 0.11 -0.04 0.05 0.24 27 1 0.03 0.01 0.07 0.06 0.00 0.03 0.13 0.00 0.11 28 1 0.00 0.00 0.00 0.06 -0.01 -0.02 0.13 -0.02 -0.05 29 1 0.03 0.02 0.15 -0.01 -0.03 -0.16 0.01 -0.03 -0.19 30 1 0.24 -0.02 0.17 -0.20 0.01 -0.13 -0.20 0.00 -0.14 31 1 0.05 0.00 -0.30 -0.11 -0.02 0.52 -0.08 -0.02 0.23 32 1 -0.07 0.00 -0.49 0.07 0.02 -0.28 0.04 0.01 -0.46 61 62 63 A" A' A" Frequencies -- 1369.5093 1381.8738 1391.1974 Red. masses -- 1.5475 1.2928 1.8829 Frc consts -- 1.7101 1.4546 2.1471 IR Inten -- 17.9474 1.2997 214.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 -0.06 -0.01 0.04 -0.02 0.00 -0.08 2 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.16 3 6 0.05 0.01 -0.01 -0.06 -0.01 -0.04 0.02 0.00 -0.08 4 6 -0.02 -0.01 -0.07 0.04 0.01 0.01 -0.01 0.00 -0.09 5 6 -0.09 0.01 0.02 0.05 -0.01 0.02 0.00 0.00 0.07 6 6 0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.06 7 6 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.00 -0.01 8 6 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.04 0.01 -0.02 9 6 0.03 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.02 10 6 -0.02 0.00 0.03 0.02 0.00 -0.02 0.02 0.00 -0.01 11 1 0.32 -0.02 -0.23 -0.22 0.01 0.16 -0.11 0.00 0.09 12 1 0.00 0.04 -0.24 0.01 -0.03 0.18 0.03 -0.03 0.15 13 1 -0.10 0.02 -0.05 0.13 -0.03 0.05 0.18 -0.03 0.07 14 1 -0.09 0.00 0.06 0.13 0.00 -0.11 0.20 0.00 -0.18 15 1 0.03 -0.04 0.23 -0.04 0.05 -0.27 -0.04 0.06 -0.33 16 1 -0.03 -0.01 -0.26 0.05 0.01 0.44 0.00 -0.01 0.27 17 1 0.04 0.02 0.34 -0.05 -0.02 -0.22 0.00 0.00 0.34 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 0.02 0.01 -0.07 0.04 0.01 -0.01 0.01 0.00 -0.09 20 6 0.09 -0.01 0.02 0.05 -0.01 -0.02 0.00 0.00 0.07 21 6 0.02 0.00 0.03 0.02 0.00 0.02 -0.02 0.00 -0.01 22 6 -0.03 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 23 6 -0.02 0.00 0.01 -0.03 0.00 0.01 0.04 -0.01 -0.02 24 6 -0.01 0.00 -0.02 -0.02 0.00 -0.01 0.03 0.00 -0.01 25 6 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 0.06 26 1 -0.03 0.04 0.23 -0.04 0.05 0.27 0.04 -0.06 -0.33 27 1 0.09 0.00 0.06 0.13 0.00 0.11 -0.20 0.00 -0.18 28 1 0.10 -0.02 -0.05 0.13 -0.03 -0.05 -0.18 0.03 0.07 29 1 0.00 -0.04 -0.24 0.01 -0.03 -0.18 -0.03 0.03 0.15 30 1 -0.32 0.02 -0.23 -0.22 0.01 -0.16 0.11 0.00 0.09 31 1 0.03 0.01 -0.26 0.05 0.01 -0.44 0.00 0.01 0.27 32 1 -0.04 -0.02 0.34 -0.05 -0.02 0.22 0.00 0.00 0.34 64 65 66 A' A" A' Frequencies -- 1468.7062 1470.1858 1508.2388 Red. masses -- 6.4076 6.5249 2.4024 Frc consts -- 8.1436 8.3093 3.2199 IR Inten -- 1.7516 32.0578 19.3787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.00 0.00 -0.03 4 6 -0.02 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.00 0.01 5 6 0.24 -0.04 0.10 0.23 -0.04 0.10 0.07 -0.01 0.03 6 6 -0.05 0.03 -0.19 -0.05 0.03 -0.18 -0.06 0.00 0.07 7 6 -0.13 0.00 0.07 -0.14 0.00 0.07 0.07 0.01 -0.11 8 6 0.22 -0.04 0.09 0.22 -0.04 0.09 0.05 -0.01 0.03 9 6 -0.04 0.03 -0.15 -0.04 0.03 -0.15 -0.05 -0.01 0.11 10 6 -0.16 0.01 0.09 -0.17 0.01 0.10 0.03 0.01 -0.10 11 1 0.02 0.00 -0.05 0.04 0.00 -0.07 -0.21 0.02 0.06 12 1 -0.04 0.01 -0.05 -0.03 0.00 -0.04 -0.10 0.05 -0.23 13 1 -0.35 0.07 -0.15 -0.33 0.06 -0.14 -0.38 0.07 -0.15 14 1 -0.09 0.01 0.04 -0.06 0.01 0.01 -0.30 0.01 0.16 15 1 -0.03 -0.01 0.08 -0.02 0.00 0.06 -0.10 0.03 -0.11 16 1 -0.02 0.00 0.23 -0.02 0.00 0.26 -0.01 0.00 0.07 17 1 -0.02 0.00 0.15 -0.01 0.00 0.18 -0.01 0.00 0.07 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 -0.01 20 6 0.24 -0.04 -0.10 -0.23 0.04 0.10 0.07 -0.01 -0.03 21 6 -0.16 0.01 -0.09 0.17 -0.01 0.10 0.03 0.01 0.10 22 6 -0.04 0.03 0.15 0.04 -0.03 -0.15 -0.05 -0.01 -0.11 23 6 0.22 -0.04 -0.09 -0.22 0.04 0.09 0.05 -0.01 -0.03 24 6 -0.13 0.00 -0.07 0.14 0.00 0.07 0.07 0.01 0.11 25 6 -0.05 0.03 0.19 0.05 -0.03 -0.18 -0.06 0.00 -0.07 26 1 -0.03 -0.01 -0.08 0.02 0.00 0.06 -0.10 0.03 0.11 27 1 -0.09 0.01 -0.04 0.06 -0.01 0.01 -0.30 0.01 -0.16 28 1 -0.35 0.07 0.15 0.33 -0.06 -0.14 -0.38 0.07 0.15 29 1 -0.04 0.01 0.05 0.03 0.00 -0.04 -0.10 0.05 0.23 30 1 0.02 0.00 0.05 -0.04 0.00 -0.07 -0.21 0.02 -0.06 31 1 -0.02 0.00 -0.23 0.02 0.00 0.26 -0.01 0.00 -0.07 32 1 -0.02 0.00 -0.15 0.01 0.00 0.18 -0.01 0.00 -0.07 67 68 69 A" A' A" Frequencies -- 1509.0774 1554.1770 1554.9289 Red. masses -- 2.3900 2.2561 2.2849 Frc consts -- 3.2068 3.2107 3.2549 IR Inten -- 11.6230 1.6399 44.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.01 0.00 0.03 0.00 0.00 0.03 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.04 -0.01 0.00 -0.03 0.00 0.00 0.03 4 6 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 5 6 -0.08 0.01 -0.04 -0.06 -0.01 0.09 0.06 0.01 -0.10 6 6 0.06 0.00 -0.07 -0.04 0.02 -0.08 0.04 -0.02 0.08 7 6 -0.07 -0.01 0.11 0.10 -0.01 -0.03 -0.10 0.01 0.04 8 6 -0.05 0.01 -0.03 -0.04 0.00 0.06 0.04 0.01 -0.06 9 6 0.04 0.01 -0.11 -0.03 0.02 -0.11 0.03 -0.02 0.11 10 6 -0.02 -0.01 0.10 0.08 -0.01 -0.01 -0.08 0.01 0.01 11 1 0.20 -0.02 -0.06 -0.20 0.00 0.22 0.20 0.00 -0.22 12 1 0.10 -0.06 0.24 0.02 -0.06 0.35 -0.01 0.06 -0.35 13 1 0.38 -0.07 0.15 0.01 -0.02 0.10 0.00 0.01 -0.10 14 1 0.29 -0.01 -0.15 -0.22 -0.01 0.22 0.23 0.01 -0.22 15 1 0.10 -0.03 0.13 0.00 -0.05 0.34 0.00 0.05 -0.33 16 1 0.01 0.00 -0.09 0.03 0.00 -0.06 -0.03 0.00 0.06 17 1 0.01 0.00 -0.08 -0.01 -0.01 0.02 0.01 0.01 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.01 20 6 0.08 -0.01 -0.04 -0.06 -0.01 -0.09 -0.06 -0.01 -0.10 21 6 0.02 0.01 0.10 0.08 -0.01 0.01 0.08 -0.01 0.01 22 6 -0.04 -0.01 -0.11 -0.03 0.02 0.11 -0.03 0.02 0.11 23 6 0.05 -0.01 -0.03 -0.04 0.00 -0.06 -0.04 -0.01 -0.06 24 6 0.07 0.01 0.11 0.10 -0.01 0.03 0.10 -0.01 0.04 25 6 -0.06 0.00 -0.07 -0.04 0.02 0.08 -0.04 0.02 0.08 26 1 -0.10 0.03 0.13 0.00 -0.05 -0.34 0.00 -0.05 -0.33 27 1 -0.29 0.01 -0.15 -0.22 -0.01 -0.22 -0.23 -0.01 -0.22 28 1 -0.38 0.07 0.15 0.01 -0.02 -0.10 0.00 -0.01 -0.10 29 1 -0.10 0.06 0.24 0.02 -0.06 -0.35 0.01 -0.06 -0.35 30 1 -0.20 0.02 -0.06 -0.20 0.00 -0.22 -0.20 0.00 -0.22 31 1 -0.01 0.00 -0.09 0.03 0.00 0.06 0.03 0.00 0.06 32 1 -0.01 0.00 -0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 70 71 72 A' A" A' Frequencies -- 1649.5862 1650.1181 1674.8361 Red. masses -- 5.4773 5.4677 5.6899 Frc consts -- 8.7814 8.7717 9.4038 IR Inten -- 0.4300 26.6238 1.2256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.01 0.00 -0.06 0.01 0.00 -0.01 2 6 0.02 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 3 6 0.01 0.00 0.07 -0.01 0.00 -0.06 0.01 0.00 0.01 4 6 0.01 0.00 -0.06 -0.01 0.00 0.04 -0.02 0.00 0.02 5 6 -0.18 0.03 -0.06 0.18 -0.03 0.07 0.07 0.01 -0.14 6 6 0.08 -0.03 0.13 -0.08 0.03 -0.13 -0.04 -0.03 0.21 7 6 -0.14 0.02 -0.03 0.14 -0.02 0.03 0.13 0.01 -0.16 8 6 0.23 -0.05 0.11 -0.23 0.05 -0.11 -0.05 -0.01 0.09 9 6 -0.11 0.03 -0.11 0.11 -0.03 0.11 0.04 0.03 -0.20 10 6 0.14 -0.02 -0.01 -0.14 0.02 0.01 -0.14 -0.01 0.17 11 1 -0.11 -0.01 0.19 0.10 0.01 -0.19 0.25 -0.02 -0.12 12 1 -0.10 -0.01 0.15 0.10 0.01 -0.15 0.09 -0.05 0.22 13 1 -0.33 0.06 -0.13 0.33 -0.06 0.13 -0.03 -0.02 0.11 14 1 0.00 0.02 -0.16 -0.01 -0.02 0.16 -0.23 0.01 0.10 15 1 0.05 0.03 -0.21 -0.05 -0.03 0.21 -0.10 0.05 -0.25 16 1 0.00 0.00 -0.03 0.00 0.00 0.05 -0.02 0.01 0.01 17 1 0.03 -0.01 -0.11 -0.02 0.01 0.11 0.01 0.01 -0.01 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 6 0.01 0.00 0.06 0.01 0.00 0.04 -0.02 0.00 -0.02 20 6 -0.18 0.03 0.06 -0.18 0.03 0.07 0.07 0.01 0.14 21 6 0.14 -0.02 0.01 0.14 -0.02 0.01 -0.14 -0.01 -0.17 22 6 -0.11 0.03 0.11 -0.11 0.03 0.11 0.04 0.03 0.20 23 6 0.23 -0.05 -0.11 0.23 -0.05 -0.11 -0.05 -0.01 -0.09 24 6 -0.14 0.02 0.03 -0.14 0.02 0.03 0.13 0.01 0.16 25 6 0.08 -0.03 -0.13 0.08 -0.03 -0.13 -0.04 -0.03 -0.21 26 1 0.05 0.03 0.21 0.05 0.03 0.21 -0.10 0.05 0.25 27 1 0.00 0.02 0.16 0.01 0.02 0.16 -0.23 0.01 -0.10 28 1 -0.33 0.06 0.13 -0.33 0.06 0.13 -0.03 -0.02 -0.11 29 1 -0.10 -0.01 -0.15 -0.10 -0.01 -0.15 0.09 -0.05 -0.22 30 1 -0.11 -0.01 -0.19 -0.10 -0.01 -0.19 0.25 -0.02 0.12 31 1 0.00 0.00 0.03 0.00 0.00 0.05 -0.02 0.01 -0.01 32 1 0.03 -0.01 0.11 0.02 -0.01 0.11 0.01 0.01 0.01 73 74 75 A" A' A" Frequencies -- 1674.9310 1686.0150 1709.9182 Red. masses -- 5.6884 8.2042 5.7528 Frc consts -- 9.4023 13.7406 9.9101 IR Inten -- 4.5652 64.6931 412.8096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.04 0.01 -0.29 -0.07 -0.01 0.29 2 6 0.00 0.00 0.02 0.39 0.07 0.00 0.00 0.00 -0.12 3 6 -0.01 0.00 -0.04 0.04 0.01 0.29 0.07 0.01 0.29 4 6 0.02 0.00 0.01 -0.07 -0.01 -0.31 -0.08 -0.01 -0.31 5 6 -0.08 -0.01 0.13 0.04 -0.01 0.09 0.03 -0.01 0.10 6 6 0.04 0.03 -0.21 -0.03 0.01 -0.01 -0.02 0.01 -0.02 7 6 -0.14 -0.01 0.16 0.05 0.00 -0.02 0.02 0.00 0.00 8 6 0.05 0.01 -0.08 -0.05 0.01 0.00 -0.03 0.00 -0.01 9 6 -0.04 -0.03 0.19 0.02 0.00 0.00 0.01 -0.01 0.02 10 6 0.14 0.01 -0.17 -0.04 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.25 0.02 0.12 -0.02 0.02 -0.01 -0.06 0.02 0.02 12 1 -0.09 0.05 -0.21 0.02 0.00 -0.02 0.01 0.01 -0.03 13 1 0.03 0.02 -0.11 0.03 -0.01 0.03 0.02 0.00 0.01 14 1 0.23 -0.01 -0.11 -0.04 0.00 0.05 -0.02 0.00 0.03 15 1 0.10 -0.05 0.25 -0.03 0.00 0.02 -0.02 0.00 0.04 16 1 0.03 -0.01 -0.04 -0.08 -0.04 0.36 -0.08 -0.04 0.37 17 1 -0.01 -0.01 0.03 0.11 0.00 -0.17 0.14 0.01 -0.34 18 8 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 0.00 0.02 19 6 -0.02 0.00 0.01 -0.07 -0.01 0.31 0.08 0.01 -0.31 20 6 0.08 0.01 0.13 0.04 -0.01 -0.09 -0.03 0.01 0.10 21 6 -0.14 -0.01 -0.17 -0.04 0.00 0.00 0.01 0.00 -0.02 22 6 0.04 0.03 0.19 0.02 0.00 0.00 -0.01 0.01 0.02 23 6 -0.05 -0.01 -0.08 -0.05 0.01 0.00 0.03 0.00 -0.01 24 6 0.14 0.01 0.16 0.05 0.00 0.02 -0.02 0.00 0.00 25 6 -0.04 -0.03 -0.21 -0.03 0.01 0.01 0.02 -0.01 -0.02 26 1 -0.10 0.05 0.25 -0.03 0.00 -0.02 0.02 0.00 0.04 27 1 -0.23 0.01 -0.11 -0.04 0.00 -0.05 0.02 0.00 0.03 28 1 -0.03 -0.02 -0.11 0.03 -0.01 -0.03 -0.02 0.00 0.01 29 1 0.09 -0.05 -0.21 0.02 0.00 0.02 -0.01 -0.01 -0.03 30 1 0.25 -0.02 0.12 -0.02 0.02 0.01 0.06 -0.02 0.02 31 1 -0.03 0.01 -0.04 -0.08 -0.04 -0.36 0.08 0.04 0.37 32 1 0.01 0.01 0.03 0.11 0.00 0.17 -0.14 -0.01 -0.34 76 77 78 A' A" A' Frequencies -- 1747.7824 3198.3537 3198.8971 Red. masses -- 7.3156 1.0890 1.0893 Frc consts -- 13.1666 6.5633 6.5676 IR Inten -- 28.4541 0.4965 0.4431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.49 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.01 0.21 -0.06 -0.01 0.00 -0.06 -0.01 0.00 5 6 -0.02 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 12 1 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 15 1 0.02 0.00 -0.02 -0.06 0.01 0.01 -0.06 0.01 0.01 16 1 0.08 0.03 -0.25 0.69 0.10 -0.01 0.69 0.10 -0.01 17 1 -0.16 -0.01 0.37 -0.03 -0.01 0.00 -0.04 -0.01 0.00 18 8 -0.30 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.06 0.01 -0.21 0.06 0.01 0.00 -0.06 -0.01 0.00 20 6 -0.02 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 26 1 0.02 0.00 0.02 0.06 -0.01 0.01 -0.06 0.01 -0.01 27 1 0.01 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 28 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 30 1 0.04 -0.02 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 31 1 0.08 0.03 0.25 -0.69 -0.10 -0.01 0.69 0.10 0.01 32 1 -0.16 -0.01 -0.37 0.03 0.01 0.00 -0.04 -0.01 0.00 79 80 81 A" A' A" Frequencies -- 3215.3366 3215.4645 3216.9766 Red. masses -- 1.0874 1.0876 1.0905 Frc consts -- 6.6237 6.6252 6.6493 IR Inten -- 6.7436 5.0136 3.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 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 6 -0.04 0.00 0.00 -0.05 0.01 0.01 0.02 0.00 0.00 7 6 0.02 0.00 0.02 0.02 -0.01 0.02 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 11 1 -0.11 0.04 -0.14 -0.07 0.03 -0.10 -0.17 0.07 -0.23 12 1 0.19 -0.02 -0.02 0.17 -0.02 -0.02 0.15 -0.02 -0.02 13 1 -0.08 -0.02 0.17 -0.08 -0.02 0.17 -0.01 0.00 0.01 14 1 -0.18 0.06 -0.23 -0.19 0.06 -0.24 0.07 -0.02 0.08 15 1 0.51 -0.05 -0.07 0.55 -0.06 -0.07 -0.28 0.03 0.04 16 1 0.06 0.01 0.00 0.06 0.01 0.00 0.01 0.00 0.00 17 1 0.17 0.03 0.01 0.03 0.01 0.00 0.53 0.10 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 22 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 24 6 -0.02 0.00 0.02 0.02 -0.01 -0.02 0.01 0.00 -0.01 25 6 0.04 0.00 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 26 1 -0.51 0.05 -0.07 0.55 -0.06 0.07 0.28 -0.03 0.04 27 1 0.18 -0.06 -0.23 -0.19 0.06 0.24 -0.07 0.02 0.08 28 1 0.08 0.02 0.17 -0.08 -0.02 -0.17 0.01 0.00 0.01 29 1 -0.19 0.02 -0.02 0.17 -0.02 0.02 -0.15 0.02 -0.02 30 1 0.11 -0.04 -0.14 -0.07 0.03 0.10 0.17 -0.07 -0.23 31 1 -0.06 -0.01 0.00 0.06 0.01 0.00 -0.01 0.00 0.00 32 1 -0.17 -0.03 0.01 0.03 0.01 0.00 -0.53 -0.10 0.04 82 83 84 A' A" A' Frequencies -- 3219.8342 3222.7944 3226.8265 Red. masses -- 1.0885 1.0882 1.0905 Frc consts -- 6.6489 6.6593 6.6900 IR Inten -- 0.7604 0.0014 7.8303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 -0.01 0.00 -0.04 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.00 0.03 0.01 0.00 -0.04 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.03 9 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 10 6 0.02 -0.01 0.03 0.01 -0.01 0.02 0.01 0.00 0.01 11 1 -0.26 0.10 -0.34 -0.15 0.06 -0.20 -0.07 0.03 -0.09 12 1 0.36 -0.04 -0.05 0.40 -0.05 -0.05 -0.24 0.03 0.03 13 1 -0.07 -0.02 0.15 -0.11 -0.02 0.24 0.13 0.03 -0.30 14 1 0.02 -0.01 0.02 -0.02 0.01 -0.03 0.08 -0.03 0.11 15 1 -0.26 0.03 0.03 -0.23 0.02 0.03 0.19 -0.02 -0.02 16 1 0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.01 0.00 17 1 0.26 0.05 0.02 -0.36 -0.07 -0.02 0.50 0.09 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.00 -0.01 22 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 23 6 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 25 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 26 1 -0.26 0.03 -0.03 0.23 -0.02 0.03 0.19 -0.02 0.02 27 1 0.02 -0.01 -0.02 0.02 -0.01 -0.03 0.08 -0.03 -0.11 28 1 -0.07 -0.02 -0.15 0.11 0.02 0.24 0.13 0.03 0.30 29 1 0.36 -0.04 0.05 -0.40 0.05 -0.05 -0.24 0.03 -0.03 30 1 -0.26 0.10 0.34 0.15 -0.06 -0.20 -0.07 0.03 0.09 31 1 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.01 0.00 32 1 0.26 0.05 -0.02 0.36 0.07 -0.02 0.50 0.09 -0.03 85 86 87 A" A' A" Frequencies -- 3230.7552 3231.9091 3238.3941 Red. masses -- 1.0913 1.0912 1.0954 Frc consts -- 6.7112 6.7157 6.7684 IR Inten -- 2.3789 0.7167 9.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 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 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 7 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.03 8 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.01 10 6 -0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.01 -0.03 11 1 0.23 -0.09 0.31 0.19 -0.07 0.25 0.21 -0.08 0.28 12 1 -0.04 0.00 0.00 -0.13 0.02 0.01 0.39 -0.05 -0.05 13 1 -0.16 -0.04 0.38 -0.13 -0.03 0.30 -0.03 0.00 0.05 14 1 -0.18 0.06 -0.24 -0.18 0.06 -0.24 0.25 -0.08 0.33 15 1 -0.22 0.02 0.03 -0.18 0.02 0.02 0.16 -0.02 -0.02 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.15 0.03 0.01 0.37 0.07 0.02 0.08 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 -0.03 -0.02 0.01 0.02 0.02 -0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.01 23 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 0.00 24 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.03 25 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 26 1 0.22 -0.02 0.03 -0.18 0.02 -0.02 -0.16 0.02 -0.02 27 1 0.18 -0.06 -0.24 -0.18 0.06 0.24 -0.25 0.08 0.33 28 1 0.16 0.04 0.38 -0.13 -0.03 -0.30 0.03 0.00 0.05 29 1 0.04 0.00 0.00 -0.13 0.02 -0.01 -0.39 0.05 -0.05 30 1 -0.23 0.09 0.31 0.19 -0.07 -0.25 -0.21 0.08 0.28 31 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 32 1 -0.15 -0.03 0.01 0.37 0.07 -0.02 -0.08 -0.01 0.01 88 89 90 A' A" A' Frequencies -- 3238.6431 3247.3562 3247.4399 Red. masses -- 1.0952 1.0996 1.0995 Frc consts -- 6.7679 6.8317 6.8320 IR Inten -- 39.4164 32.9961 5.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.02 -0.01 0.03 -0.02 0.01 -0.02 -0.02 0.01 -0.02 8 6 -0.01 0.00 0.00 0.02 0.00 -0.04 0.02 0.00 -0.04 9 6 0.03 0.00 -0.01 0.03 0.00 0.00 0.03 0.00 0.00 10 6 0.02 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 0.01 11 1 -0.21 0.08 -0.28 -0.10 0.04 -0.13 -0.10 0.04 -0.13 12 1 -0.38 0.04 0.05 -0.33 0.04 0.04 -0.33 0.04 0.04 13 1 0.03 0.01 -0.07 -0.19 -0.04 0.42 -0.18 -0.04 0.42 14 1 -0.24 0.08 -0.32 0.21 -0.07 0.28 0.21 -0.07 0.28 15 1 -0.15 0.02 0.02 0.11 -0.01 -0.02 0.11 -0.01 -0.02 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 -0.03 -0.01 -0.02 0.00 0.00 -0.04 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 22 6 0.03 0.00 0.01 -0.03 0.00 0.00 0.03 0.00 0.00 23 6 -0.01 0.00 0.00 -0.02 0.00 -0.04 0.02 0.00 0.04 24 6 0.02 -0.01 -0.03 0.02 -0.01 -0.02 -0.02 0.01 0.02 25 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 26 1 -0.15 0.02 -0.02 -0.11 0.01 -0.02 0.11 -0.01 0.02 27 1 -0.24 0.08 0.32 -0.21 0.07 0.28 0.21 -0.07 -0.28 28 1 0.03 0.01 0.07 0.19 0.04 0.42 -0.18 -0.04 -0.42 29 1 -0.38 0.04 -0.05 0.33 -0.04 0.04 -0.33 0.04 -0.04 30 1 -0.21 0.08 0.28 0.10 -0.04 -0.13 -0.10 0.04 0.13 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.15 -0.03 0.01 0.02 0.00 0.00 -0.04 -0.01 0.00 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 234.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1141.629499 15595.544168 16652.575400 X 0.000000 0.999948 -0.010185 Y 0.000000 0.010185 0.999948 Z 1.000000 0.000000 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) 0.07587 0.00555 0.00520 Rotational constants (GHZ): 1.58085 0.11572 0.10838 Zero-point vibrational energy 678199.9 (Joules/Mol) 162.09366 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.63 28.40 50.68 109.00 110.64 (Kelvin) 142.52 154.88 227.27 271.20 331.98 380.70 413.15 419.84 565.36 565.67 599.75 661.95 672.76 702.01 723.45 770.66 811.01 860.00 910.08 911.09 983.68 1039.50 1048.27 1072.81 1169.53 1186.47 1192.63 1228.60 1237.19 1238.17 1243.02 1274.01 1275.92 1276.23 1286.37 1288.15 1438.05 1451.43 1463.85 1469.04 1471.26 1537.00 1538.99 1619.16 1621.84 1649.40 1749.94 1749.95 1775.84 1776.27 1808.10 1812.51 1912.90 1934.21 1967.05 1970.42 1988.21 2001.62 2113.14 2115.27 2170.02 2171.22 2236.11 2237.19 2373.38 2374.15 2409.71 2409.85 2425.80 2460.19 2514.67 4601.71 4602.49 4626.15 4626.33 4628.51 4632.62 4636.88 4642.68 4648.33 4649.99 4659.32 4659.68 4672.22 4672.34 Zero-point correction= 0.258313 (Hartree/Particle) Thermal correction to Energy= 0.274252 Thermal correction to Enthalpy= 0.275196 Thermal correction to Gibbs Free Energy= 0.211664 Sum of electronic and zero-point Energies= -728.815216 Sum of electronic and thermal Energies= -728.799277 Sum of electronic and thermal Enthalpies= -728.798333 Sum of electronic and thermal Free Energies= -728.861865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.096 60.759 133.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.254 Rotational 0.889 2.981 34.049 Vibrational 170.318 54.797 57.412 Vibration 1 0.593 1.986 6.864 Vibration 2 0.593 1.986 6.660 Vibration 3 0.594 1.982 5.511 Vibration 4 0.599 1.965 3.998 Vibration 5 0.599 1.965 3.969 Vibration 6 0.604 1.950 3.473 Vibration 7 0.606 1.943 3.311 Vibration 8 0.621 1.894 2.574 Vibration 9 0.633 1.856 2.243 Vibration 10 0.652 1.794 1.873 Vibration 11 0.671 1.738 1.631 Vibration 12 0.684 1.698 1.491 Vibration 13 0.687 1.689 1.463 Vibration 14 0.760 1.485 0.989 Vibration 15 0.760 1.485 0.988 Vibration 16 0.780 1.434 0.903 Vibration 17 0.818 1.339 0.766 Vibration 18 0.825 1.322 0.744 Vibration 19 0.844 1.277 0.689 Vibration 20 0.858 1.244 0.651 Vibration 21 0.891 1.171 0.575 Vibration 22 0.919 1.110 0.517 Vibration 23 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.438082D-97 -97.358444 -224.176102 Total V=0 0.286347D+22 21.456892 49.406320 Vib (Bot) 0.504819-112 -112.296864 -258.573085 Vib (Bot) 1 0.116288D+02 1.065533 2.453481 Vib (Bot) 2 0.104934D+02 1.020916 2.350747 Vib (Bot) 3 0.587598D+01 0.769080 1.770872 Vib (Bot) 4 0.272013D+01 0.434590 1.000681 Vib (Bot) 5 0.267937D+01 0.428032 0.985581 Vib (Bot) 6 0.207214D+01 0.316419 0.728581 Vib (Bot) 7 0.190361D+01 0.279579 0.643753 Vib (Bot) 8 0.128066D+01 0.107433 0.247373 Vib (Bot) 9 0.106235D+01 0.026267 0.060483 Vib (Bot) 10 0.853318D+00 -0.068889 -0.158623 Vib (Bot) 11 0.732378D+00 -0.135264 -0.311458 Vib (Bot) 12 0.666998D+00 -0.175875 -0.404968 Vib (Bot) 13 0.654699D+00 -0.183959 -0.423580 Vib (Bot) 14 0.455922D+00 -0.341110 -0.785434 Vib (Bot) 15 0.455601D+00 -0.341415 -0.786137 Vib (Bot) 16 0.422247D+00 -0.374434 -0.862166 Vib (Bot) 17 0.369666D+00 -0.432190 -0.995155 Vib (Bot) 18 0.361458D+00 -0.441942 -1.017608 Vib (Bot) 19 0.340436D+00 -0.467964 -1.077527 Vib (Bot) 20 0.326042D+00 -0.486726 -1.120728 Vib (Bot) 21 0.297008D+00 -0.527232 -1.213997 Vib (Bot) 22 0.274737D+00 -0.561083 -1.291941 Vib (Bot) 23 0.250394D+00 -0.601377 -1.384721 Vib (V=0) 0.329968D+07 6.518472 15.009337 Vib (V=0) 1 0.121395D+02 1.084201 2.496464 Vib (V=0) 2 0.110053D+02 1.041602 2.398377 Vib (V=0) 3 0.639721D+01 0.805991 1.855862 Vib (V=0) 4 0.326571D+01 0.513977 1.183476 Vib (V=0) 5 0.322562D+01 0.508613 1.171125 Vib (V=0) 6 0.263161D+01 0.420221 0.967595 Vib (V=0) 7 0.246818D+01 0.392377 0.903482 Vib (V=0) 8 0.187480D+01 0.272955 0.628503 Vib (V=0) 9 0.167413D+01 0.223790 0.515295 Vib (V=0) 10 0.148902D+01 0.172899 0.398115 Vib (V=0) 11 0.138678D+01 0.142007 0.326984 Vib (V=0) 12 0.133360D+01 0.125025 0.287881 Vib (V=0) 13 0.132379D+01 0.121819 0.280499 Vib (V=0) 14 0.117666D+01 0.070650 0.162677 Vib (V=0) 15 0.117644D+01 0.070570 0.162494 Vib (V=0) 16 0.115444D+01 0.062372 0.143616 Vib (V=0) 17 0.112181D+01 0.049921 0.114947 Vib (V=0) 18 0.111697D+01 0.048042 0.110620 Vib (V=0) 19 0.110489D+01 0.043321 0.099749 Vib (V=0) 20 0.109691D+01 0.040172 0.092499 Vib (V=0) 21 0.108156D+01 0.034051 0.078406 Vib (V=0) 22 0.107051D+01 0.029590 0.068134 Vib (V=0) 23 0.105919D+01 0.024975 0.057507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140789D+09 8.148570 18.762775 Rotational 0.616382D+07 6.789850 15.634207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009178 -0.000004381 -0.000000356 2 6 -0.000009962 0.000004418 0.000006209 3 6 0.000004362 -0.000004381 -0.000008082 4 6 -0.000009101 0.000000847 0.000003948 5 6 0.000004760 0.000002314 0.000003126 6 6 -0.000000612 -0.000003656 -0.000001462 7 6 -0.000001230 0.000005288 -0.000000189 8 6 -0.000000648 -0.000005943 -0.000001871 9 6 0.000000639 0.000005653 0.000000832 10 6 0.000006557 -0.000005118 0.000000302 11 1 0.000000629 0.000003458 0.000003421 12 1 0.000000434 -0.000001930 -0.000000667 13 1 -0.000000127 0.000001825 0.000000469 14 1 0.000000606 -0.000001287 0.000000350 15 1 0.000000002 0.000001675 0.000000567 16 1 -0.000000193 -0.000000328 0.000001150 17 1 -0.000001986 -0.000000147 -0.000001840 18 8 0.000004116 -0.000000957 -0.000002565 19 6 -0.000007553 0.000000847 0.000006432 20 6 -0.000000710 0.000002314 -0.000005650 21 6 0.000002617 -0.000005118 -0.000006020 22 6 -0.000000465 0.000005653 -0.000000940 23 6 0.000001394 -0.000005943 0.000001406 24 6 -0.000000372 0.000005288 0.000001187 25 6 0.000001043 -0.000003656 0.000001194 26 1 -0.000000508 0.000001675 -0.000000251 27 1 -0.000000048 -0.000001287 -0.000000698 28 1 -0.000000477 0.000001825 -0.000000093 29 1 0.000000790 -0.000001930 -0.000000096 30 1 -0.000002795 0.000003458 -0.000002071 31 1 -0.000001118 -0.000000328 -0.000000333 32 1 0.000000778 -0.000000147 0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009962 RMS 0.000003429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011739 RMS 0.000002911 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00184 0.00192 0.00317 0.00331 0.00810 Eigenvalues --- 0.00810 0.01456 0.01456 0.01531 0.01531 Eigenvalues --- 0.01840 0.01873 0.02029 0.02031 0.02063 Eigenvalues --- 0.02064 0.02199 0.02201 0.02276 0.02277 Eigenvalues --- 0.02303 0.02304 0.02515 0.02530 0.02623 Eigenvalues --- 0.02656 0.02968 0.03047 0.04473 0.11043 Eigenvalues --- 0.11339 0.11479 0.11483 0.11924 0.11975 Eigenvalues --- 0.12216 0.12220 0.12695 0.12696 0.13183 Eigenvalues --- 0.13216 0.13289 0.13685 0.17058 0.17157 Eigenvalues --- 0.18165 0.19056 0.19280 0.19312 0.19607 Eigenvalues --- 0.19612 0.20122 0.20183 0.21764 0.21795 Eigenvalues --- 0.23254 0.23345 0.33950 0.33980 0.34391 Eigenvalues --- 0.35566 0.35809 0.35984 0.36396 0.36570 Eigenvalues --- 0.36589 0.36718 0.36809 0.36820 0.36880 Eigenvalues --- 0.36883 0.37028 0.37036 0.37120 0.37539 Eigenvalues --- 0.37618 0.39229 0.42735 0.42736 0.43374 Eigenvalues --- 0.43398 0.48040 0.48044 0.48431 0.48443 Eigenvalues --- 0.51979 0.51987 0.59633 0.59908 0.78422 Angle between quadratic step and forces= 74.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-10 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80228 0.00000 0.00000 0.00002 0.00002 2.80230 R2 2.55082 0.00001 0.00000 0.00001 0.00001 2.55083 R3 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R4 2.80228 0.00000 0.00000 0.00002 0.00002 2.80230 R5 2.34011 0.00000 0.00000 -0.00001 -0.00001 2.34010 R6 2.55082 0.00001 0.00000 0.00001 0.00001 2.55083 R7 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R8 2.76247 0.00001 0.00000 0.00003 0.00003 2.76250 R9 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R10 2.65643 0.00000 0.00000 0.00000 0.00000 2.65643 R11 2.65828 0.00001 0.00000 0.00001 0.00001 2.65828 R12 2.63426 0.00000 0.00000 0.00000 0.00000 2.63426 R13 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R14 2.63892 0.00000 0.00000 0.00000 0.00000 2.63892 R15 2.05485 0.00000 0.00000 0.00000 0.00000 2.05486 R16 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R17 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R18 2.63186 0.00000 0.00000 0.00000 0.00000 2.63186 R19 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R20 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R21 2.76247 0.00001 0.00000 0.00003 0.00003 2.76250 R22 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R23 2.65828 0.00001 0.00000 0.00001 0.00001 2.65828 R24 2.65643 0.00000 0.00000 0.00000 0.00000 2.65643 R25 2.63186 0.00000 0.00000 0.00000 0.00000 2.63186 R26 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R29 2.63892 0.00000 0.00000 0.00000 0.00000 2.63892 R30 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R31 2.63426 0.00000 0.00000 0.00000 0.00000 2.63426 R32 2.05485 0.00000 0.00000 0.00000 0.00000 2.05486 R33 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 A1 2.10123 0.00000 0.00000 -0.00002 -0.00002 2.10121 A2 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 A3 2.12111 0.00000 0.00000 0.00002 0.00002 2.12113 A4 2.03022 0.00000 0.00000 -0.00001 -0.00001 2.03021 A5 2.12648 0.00000 0.00000 0.00001 0.00001 2.12648 A6 2.12648 0.00000 0.00000 0.00001 0.00001 2.12648 A7 2.10123 0.00000 0.00000 -0.00002 -0.00002 2.10121 A8 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 A9 2.12111 0.00000 0.00000 0.00002 0.00002 2.12113 A10 2.20876 0.00001 0.00000 0.00000 0.00000 2.20877 A11 2.02934 0.00000 0.00000 0.00001 0.00001 2.02934 A12 2.04481 0.00000 0.00000 -0.00001 -0.00001 2.04480 A13 2.07382 -0.00001 0.00000 -0.00002 -0.00002 2.07380 A14 2.13995 0.00001 0.00000 0.00002 0.00002 2.13997 A15 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A16 2.10883 0.00000 0.00000 0.00000 0.00000 2.10882 A17 2.07969 0.00000 0.00000 0.00001 0.00001 2.07969 A18 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 A19 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A20 2.09141 0.00000 0.00000 0.00001 0.00001 2.09142 A21 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 A22 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A23 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A24 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A25 2.10058 0.00000 0.00000 -0.00001 -0.00001 2.10057 A26 2.09353 0.00000 0.00000 0.00001 0.00001 2.09354 A27 2.08901 0.00000 0.00000 0.00000 0.00000 2.08901 A28 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A29 2.09147 0.00000 0.00000 -0.00001 -0.00001 2.09146 A30 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A31 2.20876 0.00001 0.00000 0.00000 0.00000 2.20877 A32 2.02934 0.00000 0.00000 0.00001 0.00001 2.02934 A33 2.04481 0.00000 0.00000 -0.00001 -0.00001 2.04480 A34 2.13995 0.00001 0.00000 0.00002 0.00002 2.13997 A35 2.07382 -0.00001 0.00000 -0.00002 -0.00002 2.07380 A36 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A37 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A38 2.09147 0.00000 0.00000 -0.00001 -0.00001 2.09146 A39 2.08789 0.00000 0.00000 0.00000 0.00000 2.08790 A40 2.10058 0.00000 0.00000 -0.00001 -0.00001 2.10057 A41 2.08901 0.00000 0.00000 0.00000 0.00000 2.08901 A42 2.09353 0.00000 0.00000 0.00001 0.00001 2.09354 A43 2.08841 0.00000 0.00000 0.00000 0.00000 2.08841 A44 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A45 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A46 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A47 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 A48 2.09141 0.00000 0.00000 0.00001 0.00001 2.09142 A49 2.10883 0.00000 0.00000 0.00000 0.00000 2.10882 A50 2.07969 0.00000 0.00000 0.00001 0.00001 2.07969 A51 2.09463 0.00000 0.00000 0.00000 0.00000 2.09463 D1 3.14098 0.00000 0.00000 0.00012 0.00012 3.14110 D2 0.00225 0.00000 0.00000 0.00010 0.00010 0.00235 D3 0.01306 0.00000 0.00000 0.00007 0.00007 0.01313 D4 -3.12567 0.00000 0.00000 0.00005 0.00005 -3.12562 D5 3.13952 0.00000 0.00000 -0.00005 -0.00005 3.13946 D6 -0.02807 0.00000 0.00000 -0.00007 -0.00007 -0.02814 D7 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D8 3.09937 0.00000 0.00000 -0.00001 -0.00001 3.09935 D9 -3.14098 0.00000 0.00000 -0.00012 -0.00012 -3.14110 D10 -0.01306 0.00000 0.00000 -0.00007 -0.00007 -0.01313 D11 -0.00225 0.00000 0.00000 -0.00010 -0.00010 -0.00235 D12 3.12567 0.00000 0.00000 -0.00005 -0.00005 3.12562 D13 -3.13952 0.00000 0.00000 0.00005 0.00005 -3.13946 D14 0.02807 0.00000 0.00000 0.00007 0.00007 0.02814 D15 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D16 -3.09937 0.00000 0.00000 0.00001 0.00001 -3.09935 D17 -2.80618 0.00000 0.00000 0.00030 0.00030 -2.80587 D18 0.33679 0.00000 0.00000 0.00022 0.00022 0.33702 D19 0.30922 0.00000 0.00000 0.00029 0.00029 0.30951 D20 -2.83100 0.00000 0.00000 0.00021 0.00021 -2.83078 D21 3.12102 0.00000 0.00000 0.00000 0.00000 3.12101 D22 -0.01115 0.00000 0.00000 -0.00012 -0.00012 -0.01128 D23 -0.02190 0.00000 0.00000 0.00007 0.00007 -0.02182 D24 3.12912 0.00000 0.00000 -0.00005 -0.00005 3.12907 D25 -3.12273 0.00000 0.00000 0.00001 0.00001 -3.12272 D26 0.04508 0.00000 0.00000 0.00019 0.00019 0.04527 D27 0.02024 0.00000 0.00000 -0.00007 -0.00007 0.02017 D28 -3.09514 0.00000 0.00000 0.00011 0.00011 -3.09503 D29 0.00960 0.00000 0.00000 -0.00011 -0.00011 0.00949 D30 -3.13544 0.00000 0.00000 0.00001 0.00001 -3.13543 D31 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D32 -0.00335 0.00000 0.00000 0.00014 0.00014 -0.00322 D33 0.00472 0.00000 0.00000 0.00015 0.00015 0.00486 D34 3.13587 0.00000 0.00000 -0.00002 -0.00002 3.13585 D35 -3.13341 0.00000 0.00000 0.00002 0.00002 -3.13339 D36 -0.00226 0.00000 0.00000 -0.00015 -0.00015 -0.00241 D37 -0.00632 0.00000 0.00000 -0.00015 -0.00015 -0.00646 D38 3.12330 0.00000 0.00000 -0.00001 -0.00001 3.12328 D39 -3.13748 0.00000 0.00000 0.00002 0.00002 -3.13745 D40 -0.00786 0.00000 0.00000 0.00016 0.00016 -0.00770 D41 -0.00637 0.00000 0.00000 0.00011 0.00011 -0.00626 D42 3.10906 0.00000 0.00000 -0.00007 -0.00007 3.10899 D43 -3.13602 0.00000 0.00000 -0.00003 -0.00003 -3.13604 D44 -0.02058 0.00000 0.00000 -0.00021 -0.00021 -0.02079 D45 -0.33679 0.00000 0.00000 -0.00022 -0.00022 -0.33702 D46 2.80618 0.00000 0.00000 -0.00030 -0.00030 2.80587 D47 2.83100 0.00000 0.00000 -0.00021 -0.00021 2.83078 D48 -0.30922 0.00000 0.00000 -0.00029 -0.00029 -0.30951 D49 3.12273 0.00000 0.00000 -0.00001 -0.00001 3.12272 D50 -0.04508 0.00000 0.00000 -0.00019 -0.00019 -0.04527 D51 -0.02024 0.00000 0.00000 0.00007 0.00007 -0.02017 D52 3.09514 0.00000 0.00000 -0.00011 -0.00011 3.09503 D53 -3.12102 0.00000 0.00000 0.00000 0.00000 -3.12101 D54 0.01115 0.00000 0.00000 0.00012 0.00012 0.01128 D55 0.02190 0.00000 0.00000 -0.00007 -0.00007 0.02182 D56 -3.12912 0.00000 0.00000 0.00005 0.00005 -3.12907 D57 0.00637 0.00000 0.00000 -0.00011 -0.00011 0.00626 D58 3.13602 0.00000 0.00000 0.00003 0.00003 3.13604 D59 -3.10906 0.00000 0.00000 0.00007 0.00007 -3.10899 D60 0.02058 0.00000 0.00000 0.00021 0.00021 0.02079 D61 0.00632 0.00000 0.00000 0.00015 0.00015 0.00646 D62 3.13748 0.00000 0.00000 -0.00002 -0.00002 3.13745 D63 -3.12330 0.00000 0.00000 0.00001 0.00001 -3.12328 D64 0.00786 0.00000 0.00000 -0.00016 -0.00016 0.00770 D65 -0.00472 0.00000 0.00000 -0.00015 -0.00015 -0.00486 D66 3.13341 0.00000 0.00000 -0.00002 -0.00002 3.13339 D67 -3.13587 0.00000 0.00000 0.00002 0.00002 -3.13585 D68 0.00226 0.00000 0.00000 0.00015 0.00015 0.00241 D69 -0.00960 0.00000 0.00000 0.00011 0.00011 -0.00949 D70 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D71 3.13544 0.00000 0.00000 -0.00001 -0.00001 3.13543 D72 0.00335 0.00000 0.00000 -0.00014 -0.00014 0.00322 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-5.066512D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 -DE/DX = 0.0 ! ! R2 R(1,19) 1.3498 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R5 R(2,18) 1.2383 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3498 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4618 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0912 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4057 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4067 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0887 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3965 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0874 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0873 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3927 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0875 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0876 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4618 -DE/DX = 0.0 ! ! R22 R(19,31) 1.0912 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4067 -DE/DX = 0.0 ! ! R24 R(20,25) 1.4057 -DE/DX = 0.0 ! ! R25 R(21,22) 1.3927 -DE/DX = 0.0 ! ! R26 R(21,30) 1.0876 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3983 -DE/DX = 0.0 ! ! R28 R(22,29) 1.0875 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3965 -DE/DX = 0.0 ! ! R30 R(23,28) 1.0873 -DE/DX = 0.0 ! ! R31 R(24,25) 1.394 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0874 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.3917 -DE/DX = 0.0 ! ! A2 A(2,1,32) 118.0727 -DE/DX = 0.0 ! ! A3 A(19,1,32) 121.5309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.3232 -DE/DX = 0.0 ! ! A5 A(1,2,18) 121.8383 -DE/DX = 0.0 ! ! A6 A(3,2,18) 121.8383 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3917 -DE/DX = 0.0 ! ! A8 A(2,3,17) 118.0727 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 126.5529 -DE/DX = 0.0 ! ! A11 A(3,4,16) 116.2725 -DE/DX = 0.0 ! ! A12 A(5,4,16) 117.159 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8213 -DE/DX = 0.0 ! ! A14 A(4,5,10) 122.6101 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.5686 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.8269 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.1572 -DE/DX = 0.0 ! ! A18 A(7,6,15) 120.0137 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0581 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.829 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1126 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.657 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.2008 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.1395 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.3543 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9506 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.6916 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.5232 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8323 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.6275 -DE/DX = 0.0 ! ! A31 A(1,19,20) 126.5529 -DE/DX = 0.0 ! ! A32 A(1,19,31) 116.2725 -DE/DX = 0.0 ! ! A33 A(20,19,31) 117.159 -DE/DX = 0.0 ! ! A34 A(19,20,21) 122.6101 -DE/DX = 0.0 ! ! A35 A(19,20,25) 118.8213 -DE/DX = 0.0 ! ! A36 A(21,20,25) 118.5686 -DE/DX = 0.0 ! ! A37 A(20,21,22) 120.5232 -DE/DX = 0.0 ! ! A38 A(20,21,30) 119.8323 -DE/DX = 0.0 ! ! A39 A(22,21,30) 119.6275 -DE/DX = 0.0 ! ! A40 A(21,22,23) 120.3543 -DE/DX = 0.0 ! ! A41 A(21,22,29) 119.6916 -DE/DX = 0.0 ! ! A42 A(23,22,29) 119.9506 -DE/DX = 0.0 ! ! A43 A(22,23,24) 119.657 -DE/DX = 0.0 ! ! A44 A(22,23,28) 120.1395 -DE/DX = 0.0 ! ! A45 A(24,23,28) 120.2008 -DE/DX = 0.0 ! ! A46 A(23,24,25) 120.0581 -DE/DX = 0.0 ! ! A47 A(23,24,27) 120.1126 -DE/DX = 0.0 ! ! A48 A(25,24,27) 119.829 -DE/DX = 0.0 ! ! A49 A(20,25,24) 120.8269 -DE/DX = 0.0 ! ! A50 A(20,25,26) 119.1572 -DE/DX = 0.0 ! ! A51 A(24,25,26) 120.0137 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.9648 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) 0.1289 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.7482 -DE/DX = 0.0 ! ! D4 D(32,1,2,18) -179.0877 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 179.881 -DE/DX = 0.0 ! ! D6 D(2,1,19,31) -1.6083 -DE/DX = 0.0 ! ! D7 D(32,1,19,20) -0.9299 -DE/DX = 0.0 ! ! D8 D(32,1,19,31) 177.5807 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -179.9648 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -0.7482 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) -0.1289 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 179.0877 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -179.881 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 1.6083 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 0.9299 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) -177.5807 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -160.782 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 19.2969 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 17.717 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -162.2041 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 178.8212 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.639 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -1.2545 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.2853 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -178.9192 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 2.5827 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 1.1595 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -177.3385 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.5503 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.6476 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9941 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1921 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2702 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.672 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.5313 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.1295 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.362 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 178.9517 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.7641 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.4505 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.365 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.1361 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.6804 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -1.1793 -DE/DX = 0.0 ! ! D45 D(1,19,20,21) -19.2969 -DE/DX = 0.0 ! ! D46 D(1,19,20,25) 160.782 -DE/DX = 0.0 ! ! D47 D(31,19,20,21) 162.2041 -DE/DX = 0.0 ! ! D48 D(31,19,20,25) -17.717 -DE/DX = 0.0 ! ! D49 D(19,20,21,22) 178.9192 -DE/DX = 0.0 ! ! D50 D(19,20,21,30) -2.5827 -DE/DX = 0.0 ! ! D51 D(25,20,21,22) -1.1595 -DE/DX = 0.0 ! ! D52 D(25,20,21,30) 177.3385 -DE/DX = 0.0 ! ! D53 D(19,20,25,24) -178.8212 -DE/DX = 0.0 ! ! D54 D(19,20,25,26) 0.639 -DE/DX = 0.0 ! ! D55 D(21,20,25,24) 1.2545 -DE/DX = 0.0 ! ! D56 D(21,20,25,26) -179.2853 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 0.365 -DE/DX = 0.0 ! ! D58 D(20,21,22,29) 179.6804 -DE/DX = 0.0 ! ! D59 D(30,21,22,23) -178.1361 -DE/DX = 0.0 ! ! D60 D(30,21,22,29) 1.1793 -DE/DX = 0.0 ! ! D61 D(21,22,23,24) 0.362 -DE/DX = 0.0 ! ! D62 D(21,22,23,28) 179.7641 -DE/DX = 0.0 ! ! D63 D(29,22,23,24) -178.9517 -DE/DX = 0.0 ! ! D64 D(29,22,23,28) 0.4505 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) -0.2702 -DE/DX = 0.0 ! ! D66 D(22,23,24,27) 179.5313 -DE/DX = 0.0 ! ! D67 D(28,23,24,25) -179.672 -DE/DX = 0.0 ! ! D68 D(28,23,24,27) 0.1295 -DE/DX = 0.0 ! ! D69 D(23,24,25,20) -0.5503 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) 179.9941 -DE/DX = 0.0 ! ! D71 D(27,24,25,20) 179.6476 -DE/DX = 0.0 ! ! 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ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 9 days 14 hours 22 minutes 42.0 seconds. File lengths (MBytes): RWF= 49159 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 11:32:11 2018.