Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/263300/Gau-32536.inp" -scrdir="/scratch/webmo-13362/263300/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32537. 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 28-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- axial 4-tBu-cyclohexanone ------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 H 9 B9 8 A8 6 D7 0 H 9 B10 8 A9 6 D8 0 H 9 B11 8 A10 6 D9 0 C 8 B12 6 A11 1 D10 0 H 13 B13 8 A12 6 D11 0 H 13 B14 8 A13 6 D12 0 H 13 B15 8 A14 6 D13 0 C 8 B16 6 A15 1 D14 0 H 17 B17 8 A16 6 D15 0 H 17 B18 8 A17 6 D16 0 H 17 B19 8 A18 6 D17 0 H 5 B20 6 A19 1 D18 0 H 5 B21 6 A20 1 D19 0 H 4 B22 3 A21 2 D20 0 H 4 B23 3 A22 2 D21 0 O 3 B24 2 A23 1 D22 0 H 2 B25 1 A24 6 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.53684 B2 1.51643 B3 1.51633 B4 1.53089 B5 1.54508 B6 1.1181 B7 1.5622 B8 1.55147 B9 1.11408 B10 1.11405 B11 1.11295 B12 1.54575 B13 1.11342 B14 1.11402 B15 1.11402 B16 1.5419 B17 1.11106 B18 1.11391 B19 1.1125 B20 1.1173 B21 1.11388 B22 1.11257 B23 1.116 B24 1.21037 B25 1.1118 B26 1.11604 B27 1.11704 B28 1.11442 A1 112.96444 A2 116.22727 A3 110.54123 A4 115.4815 A5 105.83684 A6 116.20004 A7 109.18489 A8 111.66714 A9 111.88347 A10 112.08308 A11 111.54217 A12 111.77404 A13 111.50755 A14 111.63784 A15 114.57637 A16 112.23979 A17 111.25692 A18 111.92167 A19 108.25475 A20 112.25478 A21 108.85341 A22 109.4455 A23 121.85248 A24 111.55435 A25 109.79621 A26 106.47308 A27 109.89995 D1 44.4174 D2 -48.79438 D3 -45.37019 D4 160.2825 D5 -86.12453 D6 -75.65618 D7 179.45408 D8 -61.02315 D9 59.78795 D10 166.67902 D11 -69.12728 D12 52.71476 D13 172.1936 D14 44.00491 D15 57.84734 D16 176.84253 D17 -64.90061 D18 63.49643 D19 178.30093 D20 73.31322 D21 -170.24635 D22 -138.56311 D23 75.01202 D24 -167.7817 D25 74.14239 D26 -172.15371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 estimate D2E/DX2 ! ! R2 R(1,6) 1.5451 estimate D2E/DX2 ! ! R3 R(1,28) 1.117 estimate D2E/DX2 ! ! R4 R(1,29) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.5164 estimate D2E/DX2 ! ! R6 R(2,26) 1.1118 estimate D2E/DX2 ! ! R7 R(2,27) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5163 estimate D2E/DX2 ! ! R9 R(3,25) 1.2104 estimate D2E/DX2 ! ! R10 R(4,5) 1.5309 estimate D2E/DX2 ! ! R11 R(4,23) 1.1126 estimate D2E/DX2 ! ! R12 R(4,24) 1.116 estimate D2E/DX2 ! ! R13 R(5,6) 1.5448 estimate D2E/DX2 ! ! R14 R(5,21) 1.1173 estimate D2E/DX2 ! ! R15 R(5,22) 1.1139 estimate D2E/DX2 ! ! R16 R(6,7) 1.1181 estimate D2E/DX2 ! ! R17 R(6,8) 1.5622 estimate D2E/DX2 ! ! R18 R(8,9) 1.5515 estimate D2E/DX2 ! ! R19 R(8,13) 1.5457 estimate D2E/DX2 ! ! R20 R(8,17) 1.5419 estimate D2E/DX2 ! ! R21 R(9,10) 1.1141 estimate D2E/DX2 ! ! R22 R(9,11) 1.1141 estimate D2E/DX2 ! ! R23 R(9,12) 1.113 estimate D2E/DX2 ! ! R24 R(13,14) 1.1134 estimate D2E/DX2 ! ! R25 R(13,15) 1.114 estimate D2E/DX2 ! ! R26 R(13,16) 1.114 estimate D2E/DX2 ! ! R27 R(17,18) 1.1111 estimate D2E/DX2 ! ! R28 R(17,19) 1.1139 estimate D2E/DX2 ! ! R29 R(17,20) 1.1125 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.4815 estimate D2E/DX2 ! ! A2 A(2,1,28) 106.4731 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.9 estimate D2E/DX2 ! ! A4 A(6,1,28) 107.7249 estimate D2E/DX2 ! ! A5 A(6,1,29) 111.2127 estimate D2E/DX2 ! ! A6 A(28,1,29) 105.4246 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9644 estimate D2E/DX2 ! ! A8 A(1,2,26) 111.5544 estimate D2E/DX2 ! ! A9 A(1,2,27) 109.7962 estimate D2E/DX2 ! ! A10 A(3,2,26) 106.8447 estimate D2E/DX2 ! ! A11 A(3,2,27) 109.4032 estimate D2E/DX2 ! ! A12 A(26,2,27) 106.002 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.2273 estimate D2E/DX2 ! ! A14 A(2,3,25) 121.8525 estimate D2E/DX2 ! ! A15 A(4,3,25) 121.8507 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.5412 estimate D2E/DX2 ! ! A17 A(3,4,23) 108.8534 estimate D2E/DX2 ! ! A18 A(3,4,24) 109.4455 estimate D2E/DX2 ! ! A19 A(5,4,23) 110.9546 estimate D2E/DX2 ! ! A20 A(5,4,24) 110.1162 estimate D2E/DX2 ! ! A21 A(23,4,24) 106.8438 estimate D2E/DX2 ! ! A22 A(4,5,6) 114.1188 estimate D2E/DX2 ! ! A23 A(4,5,21) 106.7503 estimate D2E/DX2 ! ! A24 A(4,5,22) 110.3454 estimate D2E/DX2 ! ! A25 A(6,5,21) 108.2547 estimate D2E/DX2 ! ! A26 A(6,5,22) 112.2548 estimate D2E/DX2 ! ! A27 A(21,5,22) 104.4834 estimate D2E/DX2 ! ! A28 A(1,6,5) 108.6952 estimate D2E/DX2 ! ! A29 A(1,6,7) 105.8368 estimate D2E/DX2 ! ! A30 A(1,6,8) 116.2 estimate D2E/DX2 ! ! A31 A(5,6,7) 103.1923 estimate D2E/DX2 ! ! A32 A(5,6,8) 118.1175 estimate D2E/DX2 ! ! A33 A(7,6,8) 103.0028 estimate D2E/DX2 ! ! A34 A(6,8,9) 109.1849 estimate D2E/DX2 ! ! A35 A(6,8,13) 111.5422 estimate D2E/DX2 ! ! A36 A(6,8,17) 114.5764 estimate D2E/DX2 ! ! A37 A(9,8,13) 106.6914 estimate D2E/DX2 ! ! A38 A(9,8,17) 106.7604 estimate D2E/DX2 ! ! A39 A(13,8,17) 107.6946 estimate D2E/DX2 ! ! A40 A(8,9,10) 111.6671 estimate D2E/DX2 ! ! A41 A(8,9,11) 111.8835 estimate D2E/DX2 ! ! A42 A(8,9,12) 112.0831 estimate D2E/DX2 ! ! A43 A(10,9,11) 106.6988 estimate D2E/DX2 ! ! A44 A(10,9,12) 106.7038 estimate D2E/DX2 ! ! A45 A(11,9,12) 107.4762 estimate D2E/DX2 ! ! A46 A(8,13,14) 111.774 estimate D2E/DX2 ! ! A47 A(8,13,15) 111.5076 estimate D2E/DX2 ! ! A48 A(8,13,16) 111.6378 estimate D2E/DX2 ! ! A49 A(14,13,15) 108.6524 estimate D2E/DX2 ! ! A50 A(14,13,16) 106.1097 estimate D2E/DX2 ! ! A51 A(15,13,16) 106.8811 estimate D2E/DX2 ! ! A52 A(8,17,18) 112.2398 estimate D2E/DX2 ! ! A53 A(8,17,19) 111.2569 estimate D2E/DX2 ! ! A54 A(8,17,20) 111.9217 estimate D2E/DX2 ! ! A55 A(18,17,19) 106.3157 estimate D2E/DX2 ! ! A56 A(18,17,20) 108.8564 estimate D2E/DX2 ! ! A57 A(19,17,20) 105.9 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -45.3702 estimate D2E/DX2 ! ! D2 D(6,1,2,26) 75.012 estimate D2E/DX2 ! ! D3 D(6,1,2,27) -167.7817 estimate D2E/DX2 ! ! D4 D(28,1,2,3) 74.1424 estimate D2E/DX2 ! ! D5 D(28,1,2,26) -165.4754 estimate D2E/DX2 ! ! D6 D(28,1,2,27) -48.2691 estimate D2E/DX2 ! ! D7 D(29,1,2,3) -172.1537 estimate D2E/DX2 ! ! D8 D(29,1,2,26) -51.7715 estimate D2E/DX2 ! ! D9 D(29,1,2,27) 65.4348 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 50.0135 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 160.2825 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -86.1245 estimate D2E/DX2 ! ! D13 D(28,1,6,5) -68.8091 estimate D2E/DX2 ! ! D14 D(28,1,6,7) 41.4599 estimate D2E/DX2 ! ! D15 D(28,1,6,8) 155.0528 estimate D2E/DX2 ! ! D16 D(29,1,6,5) 176.1305 estimate D2E/DX2 ! ! D17 D(29,1,6,7) -73.6005 estimate D2E/DX2 ! ! D18 D(29,1,6,8) 39.9925 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 44.4174 estimate D2E/DX2 ! ! D20 D(1,2,3,25) -138.5631 estimate D2E/DX2 ! ! D21 D(26,2,3,4) -78.6202 estimate D2E/DX2 ! ! D22 D(26,2,3,25) 98.3993 estimate D2E/DX2 ! ! D23 D(27,2,3,4) 167.0484 estimate D2E/DX2 ! ! D24 D(27,2,3,25) -15.9321 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -48.7944 estimate D2E/DX2 ! ! D26 D(2,3,4,23) 73.3132 estimate D2E/DX2 ! ! D27 D(2,3,4,24) -170.2463 estimate D2E/DX2 ! ! D28 D(25,3,4,5) 134.1861 estimate D2E/DX2 ! ! D29 D(25,3,4,23) -103.7063 estimate D2E/DX2 ! ! D30 D(25,3,4,24) 12.7341 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 54.9048 estimate D2E/DX2 ! ! D32 D(3,4,5,21) -64.6437 estimate D2E/DX2 ! ! D33 D(3,4,5,22) -177.6084 estimate D2E/DX2 ! ! D34 D(23,4,5,6) -65.9605 estimate D2E/DX2 ! ! D35 D(23,4,5,21) 174.4909 estimate D2E/DX2 ! ! D36 D(23,4,5,22) 61.5263 estimate D2E/DX2 ! ! D37 D(24,4,5,6) 175.9593 estimate D2E/DX2 ! ! D38 D(24,4,5,21) 56.4108 estimate D2E/DX2 ! ! D39 D(24,4,5,22) -56.5539 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -55.2005 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -167.239 estimate D2E/DX2 ! ! D42 D(4,5,6,8) 79.9761 estimate D2E/DX2 ! ! D43 D(21,5,6,1) 63.4964 estimate D2E/DX2 ! ! D44 D(21,5,6,7) -48.5421 estimate D2E/DX2 ! ! D45 D(21,5,6,8) -161.327 estimate D2E/DX2 ! ! D46 D(22,5,6,1) 178.3009 estimate D2E/DX2 ! ! D47 D(22,5,6,7) 66.2624 estimate D2E/DX2 ! ! D48 D(22,5,6,8) -46.5225 estimate D2E/DX2 ! ! D49 D(1,6,8,9) -75.6562 estimate D2E/DX2 ! ! D50 D(1,6,8,13) 166.679 estimate D2E/DX2 ! ! D51 D(1,6,8,17) 44.0049 estimate D2E/DX2 ! ! D52 D(5,6,8,9) 152.4334 estimate D2E/DX2 ! ! D53 D(5,6,8,13) 34.7686 estimate D2E/DX2 ! ! D54 D(5,6,8,17) -87.9055 estimate D2E/DX2 ! ! D55 D(7,6,8,9) 39.5437 estimate D2E/DX2 ! ! D56 D(7,6,8,13) -78.1211 estimate D2E/DX2 ! ! D57 D(7,6,8,17) 159.2048 estimate D2E/DX2 ! ! D58 D(6,8,9,10) 179.4541 estimate D2E/DX2 ! ! D59 D(6,8,9,11) -61.0232 estimate D2E/DX2 ! ! D60 D(6,8,9,12) 59.788 estimate D2E/DX2 ! ! D61 D(13,8,9,10) -59.8681 estimate D2E/DX2 ! ! D62 D(13,8,9,11) 59.6546 estimate D2E/DX2 ! ! D63 D(13,8,9,12) -179.5342 estimate D2E/DX2 ! ! D64 D(17,8,9,10) 55.0736 estimate D2E/DX2 ! ! D65 D(17,8,9,11) 174.5963 estimate D2E/DX2 ! ! D66 D(17,8,9,12) -64.5926 estimate D2E/DX2 ! ! D67 D(6,8,13,14) -69.1273 estimate D2E/DX2 ! ! D68 D(6,8,13,15) 52.7148 estimate D2E/DX2 ! ! D69 D(6,8,13,16) 172.1936 estimate D2E/DX2 ! ! D70 D(9,8,13,14) 171.7156 estimate D2E/DX2 ! ! D71 D(9,8,13,15) -66.4424 estimate D2E/DX2 ! ! D72 D(9,8,13,16) 53.0364 estimate D2E/DX2 ! ! D73 D(17,8,13,14) 57.4059 estimate D2E/DX2 ! ! D74 D(17,8,13,15) 179.2479 estimate D2E/DX2 ! ! D75 D(17,8,13,16) -61.2733 estimate D2E/DX2 ! ! D76 D(6,8,17,18) 57.8473 estimate D2E/DX2 ! ! D77 D(6,8,17,19) 176.8425 estimate D2E/DX2 ! ! D78 D(6,8,17,20) -64.9006 estimate D2E/DX2 ! ! D79 D(9,8,17,18) 178.8527 estimate D2E/DX2 ! ! D80 D(9,8,17,19) -62.1521 estimate D2E/DX2 ! ! D81 D(9,8,17,20) 56.1048 estimate D2E/DX2 ! ! D82 D(13,8,17,18) -66.8835 estimate D2E/DX2 ! ! D83 D(13,8,17,19) 52.1117 estimate D2E/DX2 ! ! D84 D(13,8,17,20) 170.3685 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 174 maximum allowed number of steps= 174. 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 1.536835 3 6 0 1.396251 0.000000 2.128486 4 6 0 2.392316 0.951989 1.495387 5 6 0 2.375980 0.810973 -0.028904 6 6 0 0.979868 0.992613 -0.664725 7 1 0 1.125600 0.623658 -1.710091 8 6 0 0.450662 2.447189 -0.875934 9 6 0 -0.535509 2.462062 -2.073555 10 1 0 -0.946832 3.481398 -2.255061 11 1 0 -0.043583 2.142079 -3.020515 12 1 0 -1.407116 1.790526 -1.906216 13 6 0 1.596316 3.421862 -1.232070 14 1 0 2.278666 3.590361 -0.368520 15 1 0 2.196786 3.049136 -2.093202 16 1 0 1.207420 4.425539 -1.519176 17 6 0 -0.306964 3.035569 0.331245 18 1 0 0.314627 3.048720 1.252066 19 1 0 -0.609508 4.090920 0.142818 20 1 0 -1.248543 2.481385 0.540923 21 1 0 2.734425 -0.221584 -0.260620 22 1 0 3.138902 1.480275 -0.487949 23 1 0 2.140616 1.991579 1.801517 24 1 0 3.413942 0.737122 1.889796 25 8 0 1.683666 -0.680393 3.087372 26 1 0 -0.522990 0.892050 1.945294 27 1 0 -0.562841 -0.886502 1.914810 28 1 0 0.292700 -1.030425 -0.316754 29 1 0 -1.038066 0.143052 -0.379325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536835 0.000000 3 C 2.545578 1.516432 0.000000 4 C 2.977523 2.575107 1.516326 0.000000 5 C 2.510735 2.958799 2.504371 1.530887 0.000000 6 C 1.545083 2.606202 2.993440 2.581229 1.544794 7 H 2.140172 3.492629 3.898317 3.462291 2.103551 8 C 2.638009 3.466019 3.988661 3.410103 2.664866 9 C 3.263151 4.402663 5.239332 4.856936 3.922176 10 H 4.254635 5.234033 6.068414 5.622604 4.809160 11 H 3.703230 5.035856 5.759673 5.267189 4.071347 12 H 2.969784 4.128021 5.229118 5.168146 4.335394 13 C 3.971821 4.682329 4.800261 3.764692 2.978629 14 H 4.268351 4.659763 4.461433 3.232348 2.801751 15 H 4.301696 5.224966 5.268846 4.161037 3.050051 16 H 4.832304 5.512030 5.738162 4.749434 4.080629 17 C 3.068978 3.280603 3.917358 3.603143 3.503815 18 H 3.310794 3.078113 3.351525 2.961803 3.301147 19 H 4.138541 4.364677 4.970067 4.548986 4.438545 20 H 2.829970 2.950928 3.958859 4.062746 4.031395 21 H 2.755740 3.279791 2.747297 2.139596 1.117295 22 H 3.504570 4.017919 3.474735 2.184055 1.113885 23 H 3.434252 2.935758 2.151133 1.112572 2.190814 24 H 3.971106 3.510404 2.161342 1.115996 2.182712 25 O 3.581834 2.387851 1.210374 2.387734 3.523443 26 H 2.203053 1.111805 2.124335 2.950427 3.508284 27 H 2.183844 1.116037 2.160922 3.505555 3.911024 28 H 1.117042 2.140851 2.873813 3.409136 2.795292 29 H 1.114421 2.183968 3.497925 3.992048 3.496373 6 7 8 9 10 6 C 0.000000 7 H 1.118103 0.000000 8 C 1.562198 2.115803 0.000000 9 C 2.537805 2.504220 1.551468 0.000000 10 H 3.526385 3.571924 2.219137 1.114080 0.000000 11 H 2.813978 2.321594 2.221846 1.114054 1.787611 12 H 2.806361 2.795477 2.223517 1.112952 1.786785 13 C 2.569658 2.877503 1.545750 2.484752 2.741835 14 H 2.919402 3.454084 2.214928 3.478474 3.738281 15 H 2.784012 2.679021 2.212020 2.794724 3.177323 16 H 3.544976 3.807551 2.213665 2.683352 2.464494 17 C 2.611812 3.469381 1.541904 2.482781 2.701328 18 H 2.888635 3.913180 2.215565 3.482335 3.752124 19 H 3.574598 4.297182 2.205372 2.751538 2.497024 20 H 2.938681 3.762282 2.212679 2.710034 2.984724 21 H 2.171646 2.324591 3.566025 4.602300 5.589412 22 H 2.220471 2.506154 2.883070 4.120601 4.880615 23 H 2.903036 3.902929 3.198791 4.732777 5.311094 24 H 3.537735 4.267151 4.399389 5.855061 6.612658 25 O 4.168035 5.002764 5.197102 6.436998 7.265096 26 H 3.013453 4.018921 3.365381 4.314655 4.952510 27 H 3.544717 4.274497 4.464184 5.207752 6.050935 28 H 2.164709 2.317564 3.525824 3.996217 5.064585 29 H 2.208000 2.585222 2.787828 2.915611 3.830308 11 12 13 14 15 11 H 0.000000 12 H 1.795683 0.000000 13 C 2.743292 3.483725 0.000000 14 H 3.810962 4.380514 1.113423 0.000000 15 H 2.588805 3.821933 1.114019 1.809463 0.000000 16 H 3.005531 3.732144 1.114019 1.780197 1.789647 17 C 3.478791 2.786880 2.493120 2.735498 3.485239 18 H 4.382381 3.810800 2.820087 2.603291 3.838404 19 H 3.758315 3.182221 2.683955 2.975496 3.736360 20 H 3.775036 2.547728 3.481554 3.807639 4.373928 21 H 4.573975 4.889677 3.938744 3.840609 3.787482 22 H 4.120690 4.772213 2.589025 2.281826 2.434285 23 H 5.295787 5.135573 3.397737 2.698930 4.036139 24 H 6.167620 6.225911 4.500849 3.811800 4.763523 25 O 6.946656 6.371366 5.957660 5.525990 6.403986 26 H 5.143119 4.052539 4.581163 4.525914 5.325379 27 H 5.813722 4.741257 5.755589 5.773219 6.258510 28 H 4.181889 3.656984 4.728645 5.029752 4.839848 29 H 3.458467 2.276349 4.291590 4.783803 4.674074 16 17 18 19 20 16 H 0.000000 17 C 2.765761 0.000000 18 H 3.220636 1.111063 0.000000 19 H 2.485040 1.113913 1.780628 0.000000 20 H 3.749066 1.112499 1.808617 1.776922 0.000000 21 H 5.050887 4.495486 4.340338 5.471959 4.879810 22 H 3.669964 3.868334 3.669360 4.611281 4.616326 23 H 4.221614 3.040109 2.180293 3.836886 3.649027 24 H 5.485823 4.642961 3.918666 5.521598 5.157585 25 O 6.893305 5.036589 4.375946 6.057597 5.007904 26 H 5.242369 2.691932 2.415243 3.672761 2.241578 27 H 6.568399 4.237427 4.085970 5.283640 3.701407 28 H 5.661279 4.160746 4.370481 5.220475 3.929867 29 H 4.968015 3.066933 3.596405 4.005241 2.521698 21 22 23 24 25 21 H 0.000000 22 H 1.763974 0.000000 23 H 3.082711 2.549444 0.000000 24 H 2.450541 2.506311 1.789641 0.000000 25 O 3.538877 4.423700 3.000277 2.537202 0.000000 26 H 4.088642 4.435779 2.885209 3.940371 2.940451 27 H 4.005818 5.007772 3.950299 4.295531 2.542474 28 H 2.572819 3.799182 4.127272 4.211323 3.693966 29 H 3.791931 4.387144 4.275178 5.032118 4.483735 26 27 28 29 26 H 0.000000 27 H 1.779259 0.000000 28 H 3.078656 2.394273 0.000000 29 H 2.496028 2.559077 1.775360 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398186 -1.278688 -0.855878 2 6 0 1.529462 -1.293215 0.184250 3 6 0 2.305805 0.008536 0.232247 4 6 0 1.481907 1.281317 0.210688 5 6 0 0.444904 1.230931 -0.914346 6 6 0 -0.478591 -0.006515 -0.866660 7 1 0 -0.979592 0.010312 -1.866095 8 6 0 -1.681541 0.010543 0.129874 9 6 0 -2.813233 -0.896292 -0.421467 10 1 0 -3.690768 -0.921912 0.264427 11 1 0 -3.188207 -0.539055 -1.407819 12 1 0 -2.478859 -1.949696 -0.552604 13 6 0 -2.279370 1.428732 0.273692 14 1 0 -1.583520 2.118615 0.802431 15 1 0 -2.531373 1.868276 -0.718444 16 1 0 -3.219279 1.419613 0.871626 17 6 0 -1.349318 -0.503725 1.545015 18 1 0 -0.528068 0.074198 2.020423 19 1 0 -2.228133 -0.414786 2.223674 20 1 0 -1.074946 -1.581854 1.541349 21 1 0 1.013703 1.206306 -1.875704 22 1 0 -0.129316 2.184544 -0.954747 23 1 0 0.989501 1.407655 1.200329 24 1 0 2.157262 2.158742 0.071162 25 8 0 3.511350 0.029762 0.338152 26 1 0 1.139304 -1.473647 1.209594 27 1 0 2.229967 -2.134960 -0.030923 28 1 0 0.886995 -1.363320 -1.856721 29 1 0 -0.224740 -2.196857 -0.751657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9985957 0.7228015 0.6611847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 670.9990846927 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.60D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.048935602 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61190 -10.62510 -10.56201 -10.55291 -10.55057 Alpha occ. eigenvalues -- -10.54859 -10.54630 -10.54625 -10.53699 -10.53656 Alpha occ. eigenvalues -- -10.53530 -1.16454 -0.95253 -0.90187 -0.85397 Alpha occ. eigenvalues -- -0.81671 -0.77745 -0.77577 -0.71171 -0.69036 Alpha occ. eigenvalues -- -0.62589 -0.59223 -0.55823 -0.53987 -0.53604 Alpha occ. eigenvalues -- -0.51664 -0.51456 -0.50362 -0.48698 -0.48565 Alpha occ. eigenvalues -- -0.46009 -0.45743 -0.44400 -0.43871 -0.43108 Alpha occ. eigenvalues -- -0.41876 -0.41508 -0.40872 -0.39676 -0.37205 Alpha occ. eigenvalues -- -0.36606 -0.36285 -0.31141 Alpha virt. eigenvalues -- 0.00110 0.01499 0.01958 0.02110 0.02876 Alpha virt. eigenvalues -- 0.03642 0.04207 0.04338 0.04555 0.04969 Alpha virt. eigenvalues -- 0.06987 0.07058 0.07541 0.08025 0.08209 Alpha virt. eigenvalues -- 0.08363 0.08714 0.10104 0.10945 0.11132 Alpha virt. eigenvalues -- 0.11715 0.12378 0.12504 0.12590 0.13327 Alpha virt. eigenvalues -- 0.13776 0.14258 0.14445 0.15230 0.15986 Alpha virt. eigenvalues -- 0.16373 0.17317 0.17693 0.17836 0.18560 Alpha virt. eigenvalues -- 0.18803 0.19449 0.19864 0.20774 0.21268 Alpha virt. eigenvalues -- 0.21640 0.22341 0.23112 0.23139 0.24096 Alpha virt. eigenvalues -- 0.24338 0.24957 0.25256 0.26170 0.26418 Alpha virt. eigenvalues -- 0.27028 0.27333 0.27598 0.27975 0.28261 Alpha virt. eigenvalues -- 0.28753 0.29660 0.30275 0.30829 0.32057 Alpha virt. eigenvalues -- 0.33103 0.33326 0.34069 0.34396 0.35298 Alpha virt. eigenvalues -- 0.35618 0.36323 0.36774 0.37472 0.37829 Alpha virt. eigenvalues -- 0.39538 0.41834 0.42626 0.43508 0.44882 Alpha virt. eigenvalues -- 0.45793 0.46678 0.47802 0.48466 0.49652 Alpha virt. eigenvalues -- 0.51011 0.52392 0.53305 0.54555 0.54669 Alpha virt. eigenvalues -- 0.55577 0.56612 0.57322 0.58294 0.59143 Alpha virt. eigenvalues -- 0.59565 0.60254 0.61206 0.61906 0.63663 Alpha virt. eigenvalues -- 0.64462 0.64673 0.65782 0.65895 0.66825 Alpha virt. eigenvalues -- 0.67526 0.68714 0.68923 0.69128 0.69797 Alpha virt. eigenvalues -- 0.70151 0.71077 0.71907 0.72352 0.72452 Alpha virt. eigenvalues -- 0.73092 0.75137 0.75579 0.75751 0.76658 Alpha virt. eigenvalues -- 0.77465 0.78071 0.78811 0.79572 0.81074 Alpha virt. eigenvalues -- 0.81510 0.82330 0.83000 0.84494 0.86196 Alpha virt. eigenvalues -- 0.87139 0.89452 0.90175 0.93343 0.93458 Alpha virt. eigenvalues -- 0.94359 0.96995 0.98521 0.99168 1.00697 Alpha virt. eigenvalues -- 1.01620 1.04205 1.06651 1.07503 1.09523 Alpha virt. eigenvalues -- 1.10165 1.10711 1.12408 1.13714 1.15217 Alpha virt. eigenvalues -- 1.17055 1.19605 1.20598 1.21033 1.21623 Alpha virt. eigenvalues -- 1.22526 1.24748 1.25069 1.26268 1.26637 Alpha virt. eigenvalues -- 1.27072 1.28082 1.29165 1.30944 1.32770 Alpha virt. eigenvalues -- 1.34656 1.34982 1.36478 1.36861 1.37992 Alpha virt. eigenvalues -- 1.39965 1.40191 1.40978 1.41698 1.42700 Alpha virt. eigenvalues -- 1.43933 1.44714 1.46913 1.47466 1.48904 Alpha virt. eigenvalues -- 1.49657 1.53020 1.53770 1.54492 1.55093 Alpha virt. eigenvalues -- 1.57163 1.57983 1.59688 1.60415 1.62193 Alpha virt. eigenvalues -- 1.64249 1.65988 1.69632 1.75140 1.78522 Alpha virt. eigenvalues -- 1.78862 1.80915 1.82498 1.83567 1.85893 Alpha virt. eigenvalues -- 1.86306 1.88752 1.91614 1.92314 1.93169 Alpha virt. eigenvalues -- 1.93771 1.96862 1.98867 2.00720 2.02305 Alpha virt. eigenvalues -- 2.03733 2.04821 2.06613 2.09832 2.14345 Alpha virt. eigenvalues -- 2.15414 2.18970 2.20575 2.21080 2.21502 Alpha virt. eigenvalues -- 2.24408 2.25701 2.26300 2.27366 2.28612 Alpha virt. eigenvalues -- 2.29152 2.31179 2.31925 2.32761 2.33594 Alpha virt. eigenvalues -- 2.35117 2.36316 2.37456 2.37820 2.39070 Alpha virt. eigenvalues -- 2.40233 2.40923 2.41788 2.42034 2.43632 Alpha virt. eigenvalues -- 2.45516 2.47284 2.47732 2.48660 2.53799 Alpha virt. eigenvalues -- 2.54869 2.56112 2.57516 2.58530 2.65398 Alpha virt. eigenvalues -- 2.73011 2.73580 2.75315 2.79784 2.80057 Alpha virt. eigenvalues -- 2.82458 2.84273 2.85608 2.86526 2.87823 Alpha virt. eigenvalues -- 2.89083 2.90867 2.93699 2.96677 2.97344 Alpha virt. eigenvalues -- 2.98074 3.02017 3.03650 3.05521 3.07428 Alpha virt. eigenvalues -- 3.08796 3.12596 3.14161 3.22183 3.23985 Alpha virt. eigenvalues -- 3.25545 3.27814 3.29007 3.30675 3.31838 Alpha virt. eigenvalues -- 3.32699 3.33348 3.35397 3.37584 3.39511 Alpha virt. eigenvalues -- 3.40111 3.42116 3.44917 3.45975 3.47947 Alpha virt. eigenvalues -- 3.48636 3.51030 3.51720 3.54683 3.55273 Alpha virt. eigenvalues -- 3.56958 3.58926 3.60558 3.60891 3.61821 Alpha virt. eigenvalues -- 3.62330 3.64029 3.64173 3.65942 3.66969 Alpha virt. eigenvalues -- 3.69248 3.69464 3.70883 3.71060 3.71976 Alpha virt. eigenvalues -- 3.72523 3.73351 3.74894 3.77034 3.78183 Alpha virt. eigenvalues -- 3.79208 3.80134 3.82741 3.83896 3.87504 Alpha virt. eigenvalues -- 3.90403 3.91662 3.94717 3.97156 3.97545 Alpha virt. eigenvalues -- 4.07548 4.09049 4.10350 4.15751 4.17947 Alpha virt. eigenvalues -- 4.18777 4.19613 4.20084 4.21994 4.23556 Alpha virt. eigenvalues -- 4.25696 4.27909 4.30207 4.31824 4.37576 Alpha virt. eigenvalues -- 4.38140 4.40450 4.47770 4.50308 4.53964 Alpha virt. eigenvalues -- 4.54530 4.58369 4.61156 5.22905 5.48145 Alpha virt. eigenvalues -- 6.10426 6.85081 6.87355 7.07447 7.23567 Alpha virt. eigenvalues -- 7.24036 23.84361 23.94721 24.01127 24.03839 Alpha virt. eigenvalues -- 24.07927 24.10405 24.11382 24.12376 24.12665 Alpha virt. eigenvalues -- 24.17145 50.15789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.138714 -0.071706 0.137144 -0.132826 0.280791 -0.610885 2 C -0.071706 5.418836 0.026180 0.024649 -0.117208 0.289510 3 C 0.137144 0.026180 5.462361 0.004002 0.177615 -0.368222 4 C -0.132826 0.024649 0.004002 5.457249 -0.159979 0.408349 5 C 0.280791 -0.117208 0.177615 -0.159979 6.540771 -1.353332 6 C -0.610885 0.289510 -0.368222 0.408349 -1.353332 8.463648 7 H 0.009744 0.000641 0.007678 -0.005462 0.045753 0.209985 8 C 0.125168 -0.085784 0.066617 -0.057932 0.564616 -1.257275 9 C -0.073894 0.019791 -0.021908 0.020539 -0.062651 0.045349 10 H 0.003263 -0.001074 -0.000236 0.000548 -0.000709 0.054667 11 H 0.008184 0.000160 -0.000263 -0.000438 0.010582 -0.079064 12 H -0.014261 0.000779 0.001404 -0.000698 -0.008273 0.005603 13 C -0.045087 -0.015160 0.011296 -0.034226 -0.130404 0.282292 14 H -0.006940 0.003756 -0.005824 -0.006138 0.047036 -0.090656 15 H 0.001314 -0.000130 0.002452 0.002842 -0.028484 0.018470 16 H 0.002698 -0.000721 -0.000237 0.000637 -0.004702 0.047761 17 C 0.005916 0.017634 0.017450 -0.036653 0.022712 -0.161073 18 H -0.028144 0.003937 0.004086 -0.010114 -0.012138 0.051277 19 H 0.000170 0.004249 -0.003161 0.003484 -0.003720 0.040707 20 H 0.055103 -0.034266 0.001858 0.000837 0.000680 -0.056568 21 H -0.034801 0.014877 -0.026253 -0.041115 0.425530 0.030831 22 H 0.013698 -0.013307 0.016726 -0.030492 0.420802 -0.027351 23 H -0.017965 0.019789 -0.095025 0.465466 -0.060870 0.046881 24 H -0.001857 -0.007845 -0.011258 0.435182 -0.045488 -0.001232 25 O -0.039413 -0.044815 0.404197 -0.019473 -0.049984 0.023723 26 H -0.058328 0.490875 -0.102634 0.021449 -0.022546 0.064821 27 H -0.041799 0.421621 -0.007508 -0.008397 0.002537 -0.003819 28 H 0.464385 -0.032974 -0.023067 0.014518 -0.043532 0.001975 29 H 0.377997 -0.027341 0.011692 -0.012825 0.018758 -0.064928 7 8 9 10 11 12 1 C 0.009744 0.125168 -0.073894 0.003263 0.008184 -0.014261 2 C 0.000641 -0.085784 0.019791 -0.001074 0.000160 0.000779 3 C 0.007678 0.066617 -0.021908 -0.000236 -0.000263 0.001404 4 C -0.005462 -0.057932 0.020539 0.000548 -0.000438 -0.000698 5 C 0.045753 0.564616 -0.062651 -0.000709 0.010582 -0.008273 6 C 0.209985 -1.257275 0.045349 0.054667 -0.079064 0.005603 7 H 0.572243 0.092013 -0.032518 0.000300 0.003575 -0.001059 8 C 0.092013 6.246805 0.090178 -0.039257 0.058366 0.021253 9 C -0.032518 0.090178 6.008715 0.421812 0.371889 0.344992 10 H 0.000300 -0.039257 0.421812 0.503962 -0.026210 -0.025907 11 H 0.003575 0.058366 0.371889 -0.026210 0.508680 -0.024801 12 H -0.001059 0.021253 0.344992 -0.025907 -0.024801 0.519051 13 C -0.033007 -0.084871 -0.314066 -0.037821 -0.036532 0.056487 14 H 0.000063 0.090879 0.043307 -0.000037 0.000033 -0.000362 15 H 0.001177 -0.022476 -0.030103 0.000251 0.001463 -0.000050 16 H -0.000268 -0.041918 -0.028421 0.000498 0.000267 0.000121 17 C 0.012187 0.075203 -0.289714 -0.019862 0.042536 -0.032053 18 H -0.000324 -0.029586 0.038808 0.000113 -0.000379 0.000002 19 H -0.000205 -0.029429 -0.034128 0.000447 0.000090 0.000261 20 H -0.000052 0.047790 -0.010451 -0.000310 0.000086 0.000503 21 H -0.012241 -0.007644 0.001776 0.000008 0.000024 -0.000014 22 H -0.002374 -0.039290 -0.005281 -0.000004 0.000077 0.000061 23 H -0.000444 0.027106 0.002974 0.000004 0.000005 0.000010 24 H -0.000029 -0.003083 -0.000606 -0.000001 0.000000 0.000000 25 O 0.000007 -0.000889 0.000333 0.000001 0.000001 -0.000002 26 H -0.000280 -0.050549 0.002603 -0.000002 0.000006 0.000042 27 H 0.000000 0.002752 -0.000685 -0.000001 0.000000 0.000024 28 H -0.009850 -0.032114 0.008273 0.000003 0.000077 0.000014 29 H -0.003203 0.104795 -0.031178 -0.000271 -0.000017 -0.000375 13 14 15 16 17 18 1 C -0.045087 -0.006940 0.001314 0.002698 0.005916 -0.028144 2 C -0.015160 0.003756 -0.000130 -0.000721 0.017634 0.003937 3 C 0.011296 -0.005824 0.002452 -0.000237 0.017450 0.004086 4 C -0.034226 -0.006138 0.002842 0.000637 -0.036653 -0.010114 5 C -0.130404 0.047036 -0.028484 -0.004702 0.022712 -0.012138 6 C 0.282292 -0.090656 0.018470 0.047761 -0.161073 0.051277 7 H -0.033007 0.000063 0.001177 -0.000268 0.012187 -0.000324 8 C -0.084871 0.090879 -0.022476 -0.041918 0.075203 -0.029586 9 C -0.314066 0.043307 -0.030103 -0.028421 -0.289714 0.038808 10 H -0.037821 -0.000037 0.000251 0.000498 -0.019862 0.000113 11 H -0.036532 0.000033 0.001463 0.000267 0.042536 -0.000379 12 H 0.056487 -0.000362 -0.000050 0.000121 -0.032053 0.000002 13 C 6.071846 0.330585 0.387260 0.432636 -0.305646 0.001565 14 H 0.330585 0.512738 -0.024578 -0.027745 -0.023711 -0.000562 15 H 0.387260 -0.024578 0.504312 -0.024475 0.042053 -0.000218 16 H 0.432636 -0.027745 -0.024475 0.502096 -0.027528 0.000214 17 C -0.305646 -0.023711 0.042053 -0.027528 6.069136 0.357678 18 H 0.001565 -0.000562 -0.000218 0.000214 0.357678 0.528855 19 H -0.027642 0.000128 0.000174 0.000766 0.434532 -0.027321 20 H 0.029925 0.000167 -0.000346 -0.000067 0.336266 -0.025711 21 H 0.004202 0.000074 -0.000172 -0.000022 -0.002284 -0.000203 22 H 0.004749 -0.005956 0.000842 0.000815 0.011937 -0.000308 23 H -0.000284 -0.001967 -0.000068 -0.000054 -0.023093 -0.002673 24 H 0.001890 0.000104 0.000033 0.000002 0.002647 0.000334 25 O -0.001689 0.000010 -0.000005 -0.000001 0.001457 -0.000204 26 H 0.000361 0.000007 -0.000004 0.000010 0.012679 -0.003960 27 H 0.000345 0.000000 0.000000 0.000000 0.002411 0.000214 28 H -0.000425 0.000013 -0.000015 0.000008 0.005043 -0.000192 29 H 0.006007 0.000065 0.000024 -0.000051 -0.027167 0.000141 19 20 21 22 23 24 1 C 0.000170 0.055103 -0.034801 0.013698 -0.017965 -0.001857 2 C 0.004249 -0.034266 0.014877 -0.013307 0.019789 -0.007845 3 C -0.003161 0.001858 -0.026253 0.016726 -0.095025 -0.011258 4 C 0.003484 0.000837 -0.041115 -0.030492 0.465466 0.435182 5 C -0.003720 0.000680 0.425530 0.420802 -0.060870 -0.045488 6 C 0.040707 -0.056568 0.030831 -0.027351 0.046881 -0.001232 7 H -0.000205 -0.000052 -0.012241 -0.002374 -0.000444 -0.000029 8 C -0.029429 0.047790 -0.007644 -0.039290 0.027106 -0.003083 9 C -0.034128 -0.010451 0.001776 -0.005281 0.002974 -0.000606 10 H 0.000447 -0.000310 0.000008 -0.000004 0.000004 -0.000001 11 H 0.000090 0.000086 0.000024 0.000077 0.000005 0.000000 12 H 0.000261 0.000503 -0.000014 0.000061 0.000010 0.000000 13 C -0.027642 0.029925 0.004202 0.004749 -0.000284 0.001890 14 H 0.000128 0.000167 0.000074 -0.005956 -0.001967 0.000104 15 H 0.000174 -0.000346 -0.000172 0.000842 -0.000068 0.000033 16 H 0.000766 -0.000067 -0.000022 0.000815 -0.000054 0.000002 17 C 0.434532 0.336266 -0.002284 0.011937 -0.023093 0.002647 18 H -0.027321 -0.025711 -0.000203 -0.000308 -0.002673 0.000334 19 H 0.493632 -0.026825 0.000015 0.000012 0.000108 -0.000012 20 H -0.026825 0.520454 0.000032 0.000069 -0.000069 -0.000011 21 H 0.000015 0.000032 0.502713 -0.031095 0.004835 -0.005528 22 H 0.000012 0.000069 -0.031095 0.532365 -0.007894 -0.003429 23 H 0.000108 -0.000069 0.004835 -0.007894 0.502995 -0.026401 24 H -0.000012 -0.000011 -0.005528 -0.003429 -0.026401 0.493115 25 O 0.000003 0.000081 0.001518 -0.001008 0.000083 -0.005419 26 H 0.000542 0.001150 -0.000385 0.000063 -0.003523 -0.000068 27 H -0.000024 0.000305 -0.000104 0.000102 0.000030 -0.000117 28 H 0.000024 0.000180 -0.001281 0.000091 -0.000361 -0.000004 29 H -0.000206 -0.003958 0.000056 -0.000346 0.000003 0.000097 25 26 27 28 29 1 C -0.039413 -0.058328 -0.041799 0.464385 0.377997 2 C -0.044815 0.490875 0.421621 -0.032974 -0.027341 3 C 0.404197 -0.102634 -0.007508 -0.023067 0.011692 4 C -0.019473 0.021449 -0.008397 0.014518 -0.012825 5 C -0.049984 -0.022546 0.002537 -0.043532 0.018758 6 C 0.023723 0.064821 -0.003819 0.001975 -0.064928 7 H 0.000007 -0.000280 0.000000 -0.009850 -0.003203 8 C -0.000889 -0.050549 0.002752 -0.032114 0.104795 9 C 0.000333 0.002603 -0.000685 0.008273 -0.031178 10 H 0.000001 -0.000002 -0.000001 0.000003 -0.000271 11 H 0.000001 0.000006 0.000000 0.000077 -0.000017 12 H -0.000002 0.000042 0.000024 0.000014 -0.000375 13 C -0.001689 0.000361 0.000345 -0.000425 0.006007 14 H 0.000010 0.000007 0.000000 0.000013 0.000065 15 H -0.000005 -0.000004 0.000000 -0.000015 0.000024 16 H -0.000001 0.000010 0.000000 0.000008 -0.000051 17 C 0.001457 0.012679 0.002411 0.005043 -0.027167 18 H -0.000204 -0.003960 0.000214 -0.000192 0.000141 19 H 0.000003 0.000542 -0.000024 0.000024 -0.000206 20 H 0.000081 0.001150 0.000305 0.000180 -0.003958 21 H 0.001518 -0.000385 -0.000104 -0.001281 0.000056 22 H -0.001008 0.000063 0.000102 0.000091 -0.000346 23 H 0.000083 -0.003523 0.000030 -0.000361 0.000003 24 H -0.005419 -0.000068 -0.000117 -0.000004 0.000097 25 O 8.149437 -0.000515 -0.004839 0.000882 -0.000765 26 H -0.000515 0.506820 -0.027231 0.004865 -0.009420 27 H -0.004839 -0.027231 0.495573 -0.007607 -0.002494 28 H 0.000882 0.004865 -0.007607 0.499500 -0.026958 29 H -0.000765 -0.009420 -0.002494 -0.026958 0.525300 Mulliken charges: 1 1 C -0.446384 2 C -0.304955 3 C 0.312836 4 C -0.302985 5 C -0.454164 6 C -0.011443 7 H 0.145949 8 C 0.168554 9 C -0.485736 10 H 0.165824 11 H 0.161602 12 H 0.157246 13 C -0.554588 14 H 0.165509 15 H 0.168455 16 H 0.167683 17 C -0.520692 18 H 0.154814 19 H 0.173327 20 H 0.163148 21 H 0.176651 22 H 0.165727 23 H 0.170400 24 H 0.178980 25 O -0.412713 26 H 0.173152 27 H 0.178711 28 H 0.178527 29 H 0.166566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101291 2 C 0.046908 3 C 0.312836 4 C 0.046395 5 C -0.111786 6 C 0.134506 8 C 0.168554 9 C -0.001064 13 C -0.052941 17 C -0.029403 25 O -0.412713 Electronic spatial extent (au): = 1959.5197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5316 Y= -0.0512 Z= -0.4435 Tot= 3.5597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9093 YY= -68.9047 ZZ= -69.8632 XY= -0.3177 XZ= -2.3259 YZ= -0.1359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3503 YY= 6.6544 ZZ= 5.6959 XY= -0.3177 XZ= -2.3259 YZ= -0.1359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.9568 YYY= -1.3269 ZZZ= -0.8295 XYY= 9.3601 XXY= -0.1649 XXZ= -6.0078 XZZ= 4.6414 YZZ= 1.0364 YYZ= -0.1019 XYZ= 0.6932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1993.5964 YYYY= -570.7599 ZZZZ= -383.6302 XXXY= -6.1515 XXXZ= -38.8061 YYYX= 3.0991 YYYZ= -1.0940 ZZZX= 4.2240 ZZZY= 0.1043 XXYY= -380.5784 XXZZ= -342.2896 YYZZ= -162.7284 XXYZ= -2.3230 YYXZ= 1.2523 ZZXY= -2.3859 N-N= 6.709990846927D+02 E-N=-2.426123861815D+03 KE= 4.644584117756D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007145166 -0.007321153 -0.009208847 2 6 -0.012822198 -0.004007642 0.006054805 3 6 0.000139621 0.000668322 0.012162970 4 6 0.013546722 0.006005144 0.005026990 5 6 0.010199348 -0.000934041 -0.006230252 6 6 0.006477497 -0.008133096 -0.019065776 7 1 -0.003430643 0.003563937 0.011256759 8 6 -0.005697748 0.014030114 -0.002691267 9 6 -0.006587001 -0.003009147 -0.008164588 10 1 0.006227486 -0.011341853 0.004929118 11 1 -0.004077430 0.002898090 0.012169138 12 1 0.010463170 0.006639335 -0.001058503 13 6 0.009123767 0.004630058 -0.000761179 14 1 -0.006753975 -0.003563432 -0.010035273 15 1 -0.006048695 0.003134268 0.010694766 16 1 0.001209259 -0.013624374 0.003442447 17 6 -0.005685317 0.004049828 0.010326049 18 1 -0.007489227 -0.001317908 -0.009492298 19 1 0.005048034 -0.012331638 -0.000834942 20 1 0.011651320 0.004382992 -0.001728976 21 1 -0.006927133 0.011363364 0.001274495 22 1 -0.011738812 -0.006732005 0.005831187 23 1 0.000580284 -0.010395736 -0.003083988 24 1 -0.015908286 0.001611753 -0.002630425 25 8 -0.001177680 0.002178200 -0.007334293 26 1 0.006943040 -0.007131624 -0.004868955 27 1 0.010400464 0.011954173 -0.003236261 28 1 -0.002935431 0.013320821 0.002366460 29 1 0.012414730 -0.000586751 0.004890640 ------------------------------------------------------------------- Cartesian Forces: Max 0.019065776 RMS 0.007801897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015839028 RMS 0.004721159 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00424 Eigenvalues --- 0.00492 0.00552 0.00822 0.02020 0.02495 Eigenvalues --- 0.03582 0.03722 0.03937 0.03978 0.04460 Eigenvalues --- 0.04674 0.04893 0.05094 0.05155 0.05229 Eigenvalues --- 0.05255 0.05291 0.05311 0.05371 0.05406 Eigenvalues --- 0.05642 0.05674 0.05914 0.07941 0.08489 Eigenvalues --- 0.08738 0.08928 0.09108 0.09524 0.10113 Eigenvalues --- 0.12672 0.14148 0.14527 0.14817 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16331 0.18286 Eigenvalues --- 0.22292 0.24950 0.26640 0.27288 0.27410 Eigenvalues --- 0.27527 0.27818 0.28016 0.28351 0.29096 Eigenvalues --- 0.30068 0.30273 0.31757 0.31840 0.31866 Eigenvalues --- 0.31969 0.31973 0.32136 0.32172 0.32175 Eigenvalues --- 0.32178 0.32178 0.32189 0.32192 0.32240 Eigenvalues --- 0.32289 0.32329 0.32337 0.32410 0.32488 Eigenvalues --- 0.99778 RFO step: Lambda=-1.36510207D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04839443 RMS(Int)= 0.00050998 Iteration 2 RMS(Cart)= 0.00060903 RMS(Int)= 0.00016914 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90420 0.00100 0.00000 0.00275 0.00274 2.90694 R2 2.91978 -0.00611 0.00000 -0.01988 -0.01973 2.90005 R3 2.11090 -0.01373 0.00000 -0.04133 -0.04133 2.06958 R4 2.10595 -0.01330 0.00000 -0.03970 -0.03970 2.06625 R5 2.86564 -0.00261 0.00000 -0.00925 -0.00934 2.85630 R6 2.10101 -0.01077 0.00000 -0.03188 -0.03188 2.06912 R7 2.10901 -0.01584 0.00000 -0.04752 -0.04752 2.06149 R8 2.86544 -0.00310 0.00000 -0.01047 -0.01062 2.85482 R9 2.28728 -0.00731 0.00000 -0.00723 -0.00723 2.28004 R10 2.89296 0.00113 0.00000 0.00430 0.00432 2.89728 R11 2.10246 -0.01070 0.00000 -0.03174 -0.03174 2.07071 R12 2.10893 -0.01580 0.00000 -0.04740 -0.04740 2.06153 R13 2.91924 -0.00611 0.00000 -0.01963 -0.01955 2.89969 R14 2.11138 -0.01298 0.00000 -0.03910 -0.03910 2.07228 R15 2.10494 -0.01449 0.00000 -0.04319 -0.04319 2.06175 R16 2.11291 -0.01215 0.00000 -0.03668 -0.03668 2.07623 R17 2.95213 -0.00645 0.00000 -0.02304 -0.02304 2.92908 R18 2.93185 -0.00995 0.00000 -0.03445 -0.03445 2.89740 R19 2.92104 -0.00854 0.00000 -0.02907 -0.02907 2.89198 R20 2.91378 -0.00509 0.00000 -0.01712 -0.01712 2.89666 R21 2.10531 -0.01348 0.00000 -0.04019 -0.04019 2.06511 R22 2.10526 -0.01298 0.00000 -0.03869 -0.03869 2.06656 R23 2.10317 -0.01236 0.00000 -0.03672 -0.03672 2.06645 R24 2.10406 -0.01246 0.00000 -0.03709 -0.03709 2.06697 R25 2.10519 -0.01257 0.00000 -0.03747 -0.03747 2.06772 R26 2.10519 -0.01359 0.00000 -0.04051 -0.04051 2.06468 R27 2.09960 -0.01207 0.00000 -0.03566 -0.03566 2.06395 R28 2.10499 -0.01291 0.00000 -0.03848 -0.03848 2.06652 R29 2.10232 -0.01238 0.00000 -0.03673 -0.03673 2.06559 A1 2.01553 -0.00152 0.00000 -0.00305 -0.00276 2.01277 A2 1.85831 0.00200 0.00000 0.02026 0.02014 1.87845 A3 1.91812 0.00001 0.00000 -0.00829 -0.00842 1.90970 A4 1.88015 -0.00088 0.00000 -0.00569 -0.00571 1.87445 A5 1.94103 0.00047 0.00000 -0.00646 -0.00675 1.93428 A6 1.84001 0.00010 0.00000 0.00549 0.00555 1.84556 A7 1.97160 0.00302 0.00000 0.01571 0.01578 1.98738 A8 1.94699 -0.00136 0.00000 -0.01006 -0.01005 1.93695 A9 1.91631 0.00138 0.00000 0.01705 0.01716 1.93346 A10 1.86479 -0.00146 0.00000 -0.01573 -0.01566 1.84913 A11 1.90945 -0.00307 0.00000 -0.02092 -0.02121 1.88824 A12 1.85008 0.00125 0.00000 0.01260 0.01246 1.86254 A13 2.02855 -0.00329 0.00000 -0.00984 -0.01016 2.01839 A14 2.12673 0.00151 0.00000 0.00545 0.00498 2.13171 A15 2.12670 0.00184 0.00000 0.00687 0.00640 2.13309 A16 1.92931 0.00165 0.00000 0.00968 0.00971 1.93902 A17 1.89985 -0.00124 0.00000 -0.01693 -0.01695 1.88290 A18 1.91018 -0.00270 0.00000 -0.01909 -0.01933 1.89085 A19 1.93652 -0.00118 0.00000 -0.00594 -0.00593 1.93060 A20 1.92189 0.00277 0.00000 0.02473 0.02477 1.94666 A21 1.86478 0.00057 0.00000 0.00665 0.00643 1.87120 A22 1.99175 0.00033 0.00000 0.00852 0.00876 2.00050 A23 1.86314 0.00186 0.00000 0.01740 0.01743 1.88058 A24 1.92589 -0.00017 0.00000 -0.00493 -0.00503 1.92086 A25 1.88940 -0.00229 0.00000 -0.02034 -0.02044 1.86896 A26 1.95922 -0.00078 0.00000 -0.01493 -0.01508 1.94413 A27 1.82358 0.00121 0.00000 0.01636 0.01623 1.83980 A28 1.89709 0.00143 0.00000 -0.00029 -0.00088 1.89621 A29 1.84720 -0.00004 0.00000 0.00680 0.00684 1.85404 A30 2.02807 -0.00190 0.00000 -0.02617 -0.02683 2.00124 A31 1.80105 0.00136 0.00000 0.02947 0.02956 1.83060 A32 2.06154 -0.00162 0.00000 -0.01994 -0.02078 2.04076 A33 1.79774 0.00138 0.00000 0.02352 0.02397 1.82171 A34 1.90564 -0.00158 0.00000 -0.01910 -0.01896 1.88668 A35 1.94678 -0.00147 0.00000 -0.01698 -0.01681 1.92996 A36 1.99973 -0.00004 0.00000 -0.00809 -0.00798 1.99176 A37 1.86212 0.00191 0.00000 0.02112 0.02078 1.88290 A38 1.86332 0.00061 0.00000 0.01205 0.01167 1.87499 A39 1.87963 0.00083 0.00000 0.01464 0.01431 1.89394 A40 1.94896 -0.00365 0.00000 -0.02066 -0.02074 1.92822 A41 1.95273 -0.00200 0.00000 -0.01157 -0.01164 1.94110 A42 1.95622 -0.00058 0.00000 -0.00359 -0.00363 1.95259 A43 1.86225 0.00310 0.00000 0.01829 0.01818 1.88043 A44 1.86233 0.00231 0.00000 0.01342 0.01337 1.87570 A45 1.87581 0.00134 0.00000 0.00709 0.00707 1.88288 A46 1.95083 0.00044 0.00000 0.00285 0.00287 1.95369 A47 1.94617 0.00012 0.00000 -0.00115 -0.00119 1.94499 A48 1.94845 -0.00500 0.00000 -0.02726 -0.02728 1.92117 A49 1.89634 -0.00069 0.00000 -0.00674 -0.00674 1.88960 A50 1.85196 0.00290 0.00000 0.02018 0.02022 1.87218 A51 1.86543 0.00250 0.00000 0.01380 0.01374 1.87916 A52 1.95895 0.00132 0.00000 0.00695 0.00698 1.96593 A53 1.94180 -0.00453 0.00000 -0.02431 -0.02431 1.91749 A54 1.95340 -0.00070 0.00000 -0.00514 -0.00517 1.94823 A55 1.85556 0.00201 0.00000 0.01365 0.01370 1.86926 A56 1.89990 -0.00078 0.00000 -0.00761 -0.00760 1.89230 A57 1.84830 0.00292 0.00000 0.01805 0.01799 1.86629 D1 -0.79186 0.00009 0.00000 0.00216 0.00202 -0.78984 D2 1.30921 -0.00065 0.00000 -0.01440 -0.01450 1.29470 D3 -2.92834 0.00094 0.00000 0.00576 0.00559 -2.92275 D4 1.29403 -0.00052 0.00000 0.00759 0.00757 1.30160 D5 -2.88809 -0.00125 0.00000 -0.00897 -0.00895 -2.89704 D6 -0.84246 0.00033 0.00000 0.01119 0.01115 -0.83131 D7 -3.00465 0.00066 0.00000 0.02065 0.02055 -2.98410 D8 -0.90358 -0.00008 0.00000 0.00409 0.00403 -0.89956 D9 1.14205 0.00151 0.00000 0.02425 0.02412 1.16618 D10 0.87290 -0.00103 0.00000 -0.00392 -0.00399 0.86891 D11 2.79746 0.00111 0.00000 0.03268 0.03268 2.83014 D12 -1.50316 0.00179 0.00000 0.05242 0.05236 -1.45079 D13 -1.20095 -0.00199 0.00000 -0.02370 -0.02379 -1.22473 D14 0.72361 0.00014 0.00000 0.01290 0.01288 0.73649 D15 2.70618 0.00082 0.00000 0.03264 0.03257 2.73875 D16 3.07406 -0.00185 0.00000 -0.02355 -0.02358 3.05047 D17 -1.28457 0.00028 0.00000 0.01305 0.01309 -1.27148 D18 0.69800 0.00096 0.00000 0.03279 0.03277 0.73077 D19 0.77523 -0.00090 0.00000 -0.01765 -0.01767 0.75756 D20 -2.41838 0.00030 0.00000 0.03557 0.03559 -2.38279 D21 -1.37218 -0.00009 0.00000 -0.00394 -0.00393 -1.37611 D22 1.71739 0.00111 0.00000 0.04929 0.04934 1.76673 D23 2.91554 0.00072 0.00000 -0.00014 -0.00036 2.91519 D24 -0.27807 0.00192 0.00000 0.05309 0.05291 -0.22516 D25 -0.85162 0.00203 0.00000 0.02743 0.02740 -0.82422 D26 1.27956 0.00080 0.00000 0.01510 0.01507 1.29462 D27 -2.97136 -0.00072 0.00000 0.00288 0.00308 -2.96828 D28 2.34199 0.00083 0.00000 -0.02575 -0.02587 2.31612 D29 -1.81002 -0.00040 0.00000 -0.03808 -0.03820 -1.84822 D30 0.22225 -0.00191 0.00000 -0.05030 -0.05019 0.17206 D31 0.95827 -0.00057 0.00000 -0.01225 -0.01216 0.94611 D32 -1.12825 0.00081 0.00000 -0.00387 -0.00392 -1.13217 D33 -3.09985 -0.00152 0.00000 -0.02988 -0.02989 -3.12974 D34 -1.15123 0.00067 0.00000 0.00656 0.00667 -1.14456 D35 3.04544 0.00205 0.00000 0.01494 0.01491 3.06035 D36 1.07384 -0.00028 0.00000 -0.01107 -0.01106 1.06277 D37 3.07107 -0.00105 0.00000 -0.01355 -0.01341 3.05766 D38 0.98455 0.00033 0.00000 -0.00517 -0.00517 0.97939 D39 -0.98705 -0.00200 0.00000 -0.03118 -0.03114 -1.01819 D40 -0.96343 0.00068 0.00000 0.00539 0.00545 -0.95798 D41 -2.91887 -0.00046 0.00000 -0.01570 -0.01585 -2.93472 D42 1.39585 -0.00231 0.00000 -0.05508 -0.05512 1.34073 D43 1.10822 0.00165 0.00000 0.01854 0.01858 1.12680 D44 -0.84722 0.00052 0.00000 -0.00255 -0.00272 -0.84994 D45 -2.81569 -0.00133 0.00000 -0.04193 -0.04199 -2.85767 D46 3.11194 0.00131 0.00000 0.01787 0.01799 3.12993 D47 1.15650 0.00018 0.00000 -0.00322 -0.00331 1.15319 D48 -0.81197 -0.00167 0.00000 -0.04260 -0.04257 -0.85454 D49 -1.32045 -0.00024 0.00000 -0.01660 -0.01612 -1.33657 D50 2.90910 -0.00072 0.00000 -0.02042 -0.02005 2.88905 D51 0.76803 -0.00062 0.00000 -0.02033 -0.01990 0.74813 D52 2.66046 0.00153 0.00000 0.03696 0.03664 2.69711 D53 0.60683 0.00105 0.00000 0.03314 0.03272 0.63955 D54 -1.53424 0.00114 0.00000 0.03323 0.03287 -1.50137 D55 0.69017 -0.00031 0.00000 -0.00572 -0.00573 0.68444 D56 -1.36347 -0.00079 0.00000 -0.00954 -0.00965 -1.37312 D57 2.77865 -0.00070 0.00000 -0.00945 -0.00951 2.76914 D58 3.13206 0.00015 0.00000 -0.00715 -0.00714 3.12493 D59 -1.06505 0.00023 0.00000 -0.00590 -0.00585 -1.07090 D60 1.04350 0.00012 0.00000 -0.00753 -0.00751 1.03599 D61 -1.04490 -0.00137 0.00000 -0.02575 -0.02587 -1.07077 D62 1.04117 -0.00129 0.00000 -0.02450 -0.02458 1.01659 D63 -3.13346 -0.00140 0.00000 -0.02613 -0.02624 3.12348 D64 0.96122 0.00076 0.00000 0.00666 0.00672 0.96793 D65 3.04728 0.00084 0.00000 0.00791 0.00801 3.05529 D66 -1.12735 0.00074 0.00000 0.00628 0.00635 -1.12100 D67 -1.20650 -0.00006 0.00000 -0.00144 -0.00147 -1.20797 D68 0.92005 -0.00056 0.00000 -0.00894 -0.00898 0.91107 D69 3.00535 -0.00068 0.00000 -0.01063 -0.01062 2.99472 D70 2.99700 0.00150 0.00000 0.01824 0.01834 3.01535 D71 -1.15964 0.00100 0.00000 0.01074 0.01083 -1.14880 D72 0.92566 0.00088 0.00000 0.00905 0.00919 0.93485 D73 1.00192 -0.00052 0.00000 -0.01282 -0.01292 0.98900 D74 3.12847 -0.00102 0.00000 -0.02032 -0.02043 3.10804 D75 -1.06942 -0.00114 0.00000 -0.02201 -0.02208 -1.09150 D76 1.00963 -0.00011 0.00000 0.00327 0.00329 1.01291 D77 3.08648 0.00025 0.00000 0.00870 0.00867 3.09515 D78 -1.13273 0.00045 0.00000 0.01192 0.01194 -1.12079 D79 3.12157 -0.00169 0.00000 -0.01736 -0.01737 3.10420 D80 -1.08476 -0.00134 0.00000 -0.01193 -0.01199 -1.09675 D81 0.97921 -0.00113 0.00000 -0.00871 -0.00871 0.97050 D82 -1.16734 0.00120 0.00000 0.01977 0.01980 -1.14754 D83 0.90952 0.00155 0.00000 0.02519 0.02518 0.93470 D84 2.97349 0.00176 0.00000 0.02842 0.02846 3.00195 Item Value Threshold Converged? Maximum Force 0.015839 0.000450 NO RMS Force 0.004721 0.000300 NO Maximum Displacement 0.163316 0.001800 NO RMS Displacement 0.048708 0.001200 NO Predicted change in Energy=-7.414485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006007 0.015702 -0.033691 2 6 0 -0.006933 0.053368 1.504078 3 6 0 1.370094 0.068812 2.127098 4 6 0 2.373595 0.989011 1.472533 5 6 0 2.365833 0.819608 -0.051233 6 6 0 0.987876 0.984894 -0.705796 7 1 0 1.119290 0.624099 -1.735207 8 6 0 0.457813 2.432165 -0.869964 9 6 0 -0.529847 2.447533 -2.042612 10 1 0 -0.941701 3.450053 -2.182486 11 1 0 -0.040659 2.155050 -2.975919 12 1 0 -1.370084 1.767671 -1.876547 13 6 0 1.603097 3.389424 -1.207619 14 1 0 2.283244 3.527216 -0.362160 15 1 0 2.185680 3.030618 -2.061500 16 1 0 1.205284 4.373258 -1.467524 17 6 0 -0.281135 2.971861 0.359793 18 1 0 0.337801 2.962984 1.259642 19 1 0 -0.582320 4.008804 0.186890 20 1 0 -1.193465 2.404977 0.562490 21 1 0 2.709520 -0.197129 -0.276314 22 1 0 3.104080 1.482394 -0.505166 23 1 0 2.116052 2.017946 1.747643 24 1 0 3.357717 0.778927 1.893793 25 8 0 1.649235 -0.610884 3.084098 26 1 0 -0.512761 0.952906 1.869930 27 1 0 -0.553655 -0.800078 1.907527 28 1 0 0.286510 -0.998185 -0.338248 29 1 0 -1.009375 0.168147 -0.409596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538285 0.000000 3 C 2.555887 1.511488 0.000000 4 C 2.970103 2.557995 1.510707 0.000000 5 C 2.493060 2.938730 2.510043 1.533174 0.000000 6 C 1.534641 2.596330 3.001764 2.581735 1.534450 7 H 2.122429 3.476648 3.910070 3.463530 2.104248 8 C 2.596685 3.392748 3.924292 3.352641 2.628915 9 C 3.199485 4.310971 5.162806 4.786806 3.873072 10 H 4.160557 5.099216 5.945561 5.514261 4.732996 11 H 3.638089 4.948593 5.690641 5.193938 4.016017 12 H 2.891218 4.028106 5.140415 5.083088 4.264700 13 C 3.912902 4.590726 4.711803 3.679520 2.919409 14 H 4.198146 4.560194 4.357844 3.133169 2.726653 15 H 4.237063 5.136625 5.194404 4.085690 2.993692 16 H 4.741564 5.381573 5.610412 4.632711 3.997646 17 C 2.996024 3.146773 3.778574 3.495351 3.436215 18 H 3.235625 2.940145 3.192858 2.843651 3.228834 19 H 4.042233 4.208506 4.806232 4.416952 4.349630 20 H 2.739124 2.797232 3.804931 3.944244 3.944446 21 H 2.722709 3.257555 2.764268 2.139683 1.096603 22 H 3.459989 3.969581 3.454523 2.165255 1.091031 23 H 3.410926 2.902749 2.121217 1.095774 2.175859 24 H 3.941023 3.463984 2.123521 1.090913 2.183717 25 O 3.579583 2.383398 1.206547 2.383591 3.519961 26 H 2.184318 1.094933 2.095925 2.913809 3.463371 27 H 2.178772 1.090893 2.122261 3.458158 3.870857 28 H 1.095173 2.141504 2.896647 3.403498 2.776748 29 H 1.093411 2.163380 3.479448 3.957363 3.456133 6 7 8 9 10 6 C 0.000000 7 H 1.098695 0.000000 8 C 1.550004 2.110759 0.000000 9 C 2.495971 2.477714 1.533236 0.000000 10 H 3.461341 3.526153 2.171969 1.092810 0.000000 11 H 2.753290 2.286626 2.181815 1.093579 1.765912 12 H 2.746520 2.743122 2.189971 1.093521 1.762816 13 C 2.532210 2.856474 1.530369 2.476656 2.725809 14 H 2.873929 3.415865 2.188423 3.450089 3.704025 15 H 2.730871 2.652356 2.182528 2.777487 3.157700 16 H 3.479728 3.759686 2.164170 2.655150 2.443976 17 C 2.587259 3.444156 1.532846 2.471503 2.669868 18 H 2.863282 3.879463 2.198042 3.453025 3.704403 19 H 3.522277 4.248078 2.164395 2.722315 2.460752 20 H 2.895416 3.714805 2.186180 2.688634 2.947959 21 H 2.132063 2.309030 3.512235 4.539554 5.501531 22 H 2.183135 2.487783 2.835114 4.062101 4.801398 23 H 2.891253 3.881571 3.126211 4.642344 5.181379 24 H 3.523697 4.266635 4.333704 5.778641 6.498919 25 O 4.164997 5.003172 5.129740 6.354956 7.137300 26 H 2.981157 3.970985 3.261478 4.188339 4.779310 27 H 3.520214 4.254003 4.380060 5.113819 5.911210 28 H 2.135323 2.297133 3.475538 3.929919 4.969560 29 H 2.178032 2.548795 2.736852 2.844695 3.730767 11 12 13 14 15 11 H 0.000000 12 H 1.768065 0.000000 13 C 2.711549 3.452152 0.000000 14 H 3.757006 4.328529 1.093794 0.000000 15 H 2.561126 3.777923 1.094193 1.773100 0.000000 16 H 2.957714 3.686313 1.092581 1.760572 1.765407 17 C 3.442671 2.763530 2.486256 2.721337 3.457063 18 H 4.328506 3.765809 2.805388 2.594870 3.801212 19 H 3.705828 3.146588 2.665395 2.957167 3.697828 20 H 3.729848 2.527104 3.452996 3.768541 4.323815 21 H 4.514875 4.802537 3.867152 3.749644 3.725540 22 H 4.055425 4.688306 2.526491 2.208058 2.379629 23 H 5.194442 5.034931 3.298128 2.599446 3.942071 24 H 6.095635 6.127412 4.417255 3.714419 4.699801 25 O 6.872404 6.275493 5.867148 5.422411 6.326570 26 H 5.015005 3.928731 4.459235 4.407600 5.201405 27 H 5.730968 4.645332 5.648685 5.650217 6.158845 28 H 4.123983 3.572202 4.662651 4.946389 4.775740 29 H 3.387065 2.200121 4.223562 4.703928 4.596837 16 17 18 19 20 16 H 0.000000 17 C 2.740883 0.000000 18 H 3.190428 1.092194 0.000000 19 H 2.462812 1.093553 1.758169 0.000000 20 H 3.707976 1.093065 1.772616 1.756939 0.000000 21 H 4.956828 4.403539 4.239166 5.361030 4.765275 22 H 3.590077 3.798204 3.599861 4.522305 4.523267 23 H 4.088311 2.929605 2.072056 3.698740 3.536564 24 H 5.371279 4.517008 3.780496 5.373036 5.012950 25 O 6.764320 4.897370 4.221497 5.891958 4.851275 26 H 5.078295 2.531866 2.266345 3.489409 2.069122 27 H 6.422480 4.086230 3.921108 5.107520 3.534241 28 H 5.565232 4.070719 4.271620 5.108872 3.818791 29 H 4.868972 2.997184 3.523117 3.910092 2.445864 21 22 23 24 25 21 H 0.000000 22 H 1.740358 0.000000 23 H 3.058622 2.517571 0.000000 24 H 2.466214 2.512807 1.760188 0.000000 25 O 3.547924 4.402408 2.985763 2.503460 0.000000 26 H 4.038817 4.359240 2.839000 3.874460 2.931531 27 H 3.972534 4.940627 3.885120 4.218090 2.504564 28 H 2.552744 3.757636 4.098196 4.191950 3.703981 29 H 3.739168 4.319363 4.224184 4.974953 4.458811 26 27 28 29 26 H 0.000000 27 H 1.753864 0.000000 28 H 3.053136 2.405957 0.000000 29 H 2.461445 2.552293 1.744918 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358908 -1.267457 -0.879709 2 6 0 1.481099 -1.282089 0.172333 3 6 0 2.268295 0.006188 0.244847 4 6 0 1.450541 1.275588 0.198611 5 6 0 0.415475 1.224427 -0.931276 6 6 0 -0.507520 -0.000926 -0.897686 7 1 0 -1.021206 0.005939 -1.868876 8 6 0 -1.654710 0.012773 0.144562 9 6 0 -2.777847 -0.894515 -0.371390 10 1 0 -3.602791 -0.926591 0.344620 11 1 0 -3.175984 -0.529679 -1.322335 12 1 0 -2.434647 -1.921650 -0.523029 13 6 0 -2.224594 1.424685 0.298717 14 1 0 -1.514787 2.101205 0.783364 15 1 0 -2.499820 1.852855 -0.669879 16 1 0 -3.124236 1.400421 0.918224 17 6 0 -1.248464 -0.502112 1.530013 18 1 0 -0.421858 0.065031 1.963555 19 1 0 -2.092781 -0.418149 2.219895 20 1 0 -0.965274 -1.557442 1.500470 21 1 0 0.960220 1.191427 -1.882433 22 1 0 -0.156711 2.153026 -0.956885 23 1 0 0.956337 1.393011 1.169536 24 1 0 2.132252 2.118871 0.079301 25 8 0 3.471580 0.019023 0.332585 26 1 0 1.075122 -1.443494 1.176329 27 1 0 2.179838 -2.097818 -0.018452 28 1 0 0.827315 -1.357799 -1.865527 29 1 0 -0.260724 -2.160715 -0.762696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0184279 0.7470554 0.6836301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.9308812040 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000423 -0.005698 0.000608 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.055504249 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142956 -0.002338183 -0.000795874 2 6 -0.003042891 -0.000665570 0.002153917 3 6 0.000768731 -0.002485287 -0.000787233 4 6 0.002257888 0.002065077 0.000734500 5 6 0.002213660 -0.001690932 -0.000135277 6 6 0.002301577 -0.002803159 -0.002081897 7 1 -0.000215395 0.000455284 0.001279884 8 6 -0.001310301 0.003746046 0.000438195 9 6 -0.001942637 0.000114726 -0.002047659 10 1 -0.000072354 -0.000135856 0.000262222 11 1 0.000278140 0.000158502 0.000767227 12 1 0.000917545 0.000380477 0.000131566 13 6 0.001284781 0.001925130 -0.000000611 14 1 -0.000552836 -0.000398154 -0.000768123 15 1 -0.000203835 -0.000233091 0.000588435 16 1 -0.000284037 -0.000245412 -0.000193322 17 6 -0.001345776 0.002274061 0.001742635 18 1 -0.001233296 0.000483785 -0.001184422 19 1 0.000524772 -0.000350042 -0.000895000 20 1 0.000837166 0.000813448 -0.000730537 21 1 -0.000548798 0.000347042 0.000842150 22 1 -0.000869270 -0.000037301 0.000629701 23 1 0.000357550 -0.000492568 -0.000593802 24 1 -0.000751989 -0.000371395 -0.000000959 25 8 -0.000210860 0.000561310 -0.000232380 26 1 0.000889389 -0.001540316 -0.000744707 27 1 0.001032271 -0.000007123 0.000144314 28 1 -0.000297227 0.000365481 0.000716731 29 1 0.000360987 0.000104022 0.000760327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746046 RMS 0.001201500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009241990 RMS 0.001238924 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.57D-03 DEPred=-7.41D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8680D-01 Trust test= 8.86D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00431 Eigenvalues --- 0.00491 0.00563 0.00828 0.02025 0.02721 Eigenvalues --- 0.03694 0.03776 0.03983 0.04095 0.04456 Eigenvalues --- 0.04841 0.04875 0.04982 0.05182 0.05281 Eigenvalues --- 0.05287 0.05322 0.05470 0.05510 0.05524 Eigenvalues --- 0.05540 0.05628 0.05990 0.07940 0.08565 Eigenvalues --- 0.08748 0.08875 0.09274 0.09675 0.10117 Eigenvalues --- 0.12656 0.13753 0.14620 0.14651 0.15494 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16348 0.17966 Eigenvalues --- 0.22410 0.24999 0.25272 0.27297 0.27325 Eigenvalues --- 0.27671 0.27803 0.28150 0.28413 0.29102 Eigenvalues --- 0.29892 0.30278 0.31702 0.31846 0.31884 Eigenvalues --- 0.31970 0.32029 0.32069 0.32143 0.32174 Eigenvalues --- 0.32176 0.32181 0.32187 0.32207 0.32258 Eigenvalues --- 0.32298 0.32327 0.32355 0.32465 0.34113 Eigenvalues --- 0.99689 RFO step: Lambda=-2.44506109D-03 EMin= 2.29685828D-03 Quartic linear search produced a step of -0.05357. Iteration 1 RMS(Cart)= 0.08859011 RMS(Int)= 0.00192156 Iteration 2 RMS(Cart)= 0.00299993 RMS(Int)= 0.00010469 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00010467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90694 0.00090 -0.00015 0.00552 0.00533 2.91227 R2 2.90005 0.00399 0.00106 0.01074 0.01177 2.91183 R3 2.06958 -0.00062 0.00221 -0.01307 -0.01085 2.05872 R4 2.06625 -0.00058 0.00213 -0.01249 -0.01036 2.05588 R5 2.85630 0.00077 0.00050 -0.00098 -0.00052 2.85578 R6 2.06912 -0.00192 0.00171 -0.01427 -0.01256 2.05657 R7 2.06149 -0.00046 0.00255 -0.01427 -0.01173 2.04976 R8 2.85482 0.00137 0.00057 -0.00119 -0.00060 2.85422 R9 2.28004 -0.00055 0.00039 -0.00248 -0.00209 2.27795 R10 2.89728 -0.00037 -0.00023 -0.00168 -0.00187 2.89541 R11 2.07071 -0.00070 0.00170 -0.01068 -0.00898 2.06173 R12 2.06153 -0.00061 0.00254 -0.01468 -0.01214 2.04939 R13 2.89969 0.00256 0.00105 0.00393 0.00502 2.90471 R14 2.07228 -0.00066 0.00209 -0.01260 -0.01050 2.06178 R15 2.06175 -0.00088 0.00231 -0.01431 -0.01200 2.04975 R16 2.07623 -0.00137 0.00196 -0.01405 -0.01209 2.06414 R17 2.92908 0.00924 0.00123 0.02639 0.02762 2.95670 R18 2.89740 0.00120 0.00185 -0.00526 -0.00341 2.89399 R19 2.89198 0.00093 0.00156 -0.00480 -0.00324 2.88874 R20 2.89666 0.00087 0.00092 -0.00177 -0.00086 2.89580 R21 2.06511 -0.00013 0.00215 -0.01130 -0.00915 2.05596 R22 2.06656 -0.00058 0.00207 -0.01221 -0.01014 2.05642 R23 2.06645 -0.00092 0.00197 -0.01268 -0.01072 2.05574 R24 2.06697 -0.00099 0.00199 -0.01297 -0.01098 2.05599 R25 2.06772 -0.00049 0.00201 -0.01162 -0.00961 2.05811 R26 2.06468 -0.00007 0.00217 -0.01123 -0.00906 2.05562 R27 2.06395 -0.00167 0.00191 -0.01455 -0.01264 2.05130 R28 2.06652 -0.00033 0.00206 -0.01144 -0.00938 2.05713 R29 2.06559 -0.00126 0.00197 -0.01367 -0.01170 2.05390 A1 2.01277 0.00151 0.00015 0.01571 0.01556 2.02833 A2 1.87845 -0.00156 -0.00108 -0.01080 -0.01176 1.86669 A3 1.90970 -0.00011 0.00045 -0.00207 -0.00164 1.90806 A4 1.87445 0.00005 0.00031 -0.00768 -0.00726 1.86719 A5 1.93428 -0.00035 0.00036 0.00239 0.00281 1.93709 A6 1.84556 0.00035 -0.00030 0.00067 0.00031 1.84587 A7 1.98738 -0.00115 -0.00085 0.00380 0.00265 1.99003 A8 1.93695 0.00010 0.00054 -0.00287 -0.00226 1.93468 A9 1.93346 0.00080 -0.00092 0.00764 0.00680 1.94027 A10 1.84913 0.00065 0.00084 -0.00468 -0.00378 1.84535 A11 1.88824 -0.00035 0.00114 -0.01108 -0.00980 1.87844 A12 1.86254 0.00001 -0.00067 0.00675 0.00602 1.86857 A13 2.01839 0.00156 0.00054 -0.00196 -0.00171 2.01668 A14 2.13171 -0.00077 -0.00027 0.00084 0.00067 2.13237 A15 2.13309 -0.00079 -0.00034 0.00113 0.00089 2.13398 A16 1.93902 -0.00147 -0.00052 -0.00834 -0.00901 1.93001 A17 1.88290 0.00140 0.00091 0.00508 0.00604 1.88893 A18 1.89085 -0.00044 0.00104 -0.01083 -0.00972 1.88113 A19 1.93060 -0.00006 0.00032 0.00158 0.00191 1.93250 A20 1.94666 0.00072 -0.00133 0.00727 0.00591 1.95257 A21 1.87120 -0.00007 -0.00034 0.00545 0.00510 1.87630 A22 2.00050 0.00213 -0.00047 0.01442 0.01387 2.01437 A23 1.88058 -0.00153 -0.00093 -0.00785 -0.00873 1.87185 A24 1.92086 -0.00023 0.00027 -0.00069 -0.00038 1.92048 A25 1.86896 0.00002 0.00110 -0.00918 -0.00803 1.86092 A26 1.94413 -0.00118 0.00081 -0.00600 -0.00518 1.93896 A27 1.83980 0.00067 -0.00087 0.00851 0.00762 1.84742 A28 1.89621 -0.00292 0.00005 0.00366 0.00287 1.89908 A29 1.85404 -0.00007 -0.00037 -0.01494 -0.01507 1.83897 A30 2.00124 0.00321 0.00144 0.02380 0.02495 2.02619 A31 1.83060 0.00045 -0.00158 -0.01165 -0.01313 1.81747 A32 2.04076 0.00118 0.00111 0.01423 0.01490 2.05567 A33 1.82171 -0.00211 -0.00128 -0.02357 -0.02462 1.79709 A34 1.88668 -0.00116 0.00102 -0.01484 -0.01383 1.87284 A35 1.92996 -0.00085 0.00090 -0.00743 -0.00675 1.92321 A36 1.99176 0.00350 0.00043 0.03514 0.03559 2.02735 A37 1.88290 0.00090 -0.00111 -0.00383 -0.00505 1.87784 A38 1.87499 -0.00127 -0.00063 -0.00863 -0.00915 1.86584 A39 1.89394 -0.00121 -0.00077 -0.00235 -0.00323 1.89071 A40 1.92822 0.00007 0.00111 -0.00481 -0.00370 1.92451 A41 1.94110 -0.00074 0.00062 -0.00772 -0.00711 1.93399 A42 1.95259 -0.00039 0.00019 -0.00356 -0.00337 1.94922 A43 1.88043 0.00041 -0.00097 0.00790 0.00692 1.88735 A44 1.87570 0.00020 -0.00072 0.00520 0.00448 1.88018 A45 1.88288 0.00051 -0.00038 0.00403 0.00363 1.88651 A46 1.95369 -0.00006 -0.00015 0.00042 0.00027 1.95396 A47 1.94499 -0.00036 0.00006 -0.00333 -0.00327 1.94172 A48 1.92117 -0.00028 0.00146 -0.00821 -0.00675 1.91442 A49 1.88960 0.00005 0.00036 -0.00316 -0.00280 1.88680 A50 1.87218 0.00037 -0.00108 0.00937 0.00829 1.88047 A51 1.87916 0.00033 -0.00074 0.00567 0.00492 1.88409 A52 1.96593 0.00115 -0.00037 0.01064 0.01027 1.97621 A53 1.91749 -0.00174 0.00130 -0.01950 -0.01821 1.89928 A54 1.94823 -0.00022 0.00028 -0.00197 -0.00174 1.94649 A55 1.86926 0.00022 -0.00073 0.00380 0.00312 1.87237 A56 1.89230 0.00003 0.00041 0.00279 0.00317 1.89546 A57 1.86629 0.00057 -0.00096 0.00438 0.00335 1.86964 D1 -0.78984 -0.00007 -0.00011 0.03605 0.03604 -0.75380 D2 1.29470 0.00005 0.00078 0.03054 0.03134 1.32605 D3 -2.92275 0.00063 -0.00030 0.04201 0.04180 -2.88095 D4 1.30160 -0.00018 -0.00041 0.02840 0.02799 1.32959 D5 -2.89704 -0.00007 0.00048 0.02289 0.02329 -2.87375 D6 -0.83131 0.00052 -0.00060 0.03436 0.03375 -0.79756 D7 -2.98410 -0.00066 -0.00110 0.02239 0.02135 -2.96275 D8 -0.89956 -0.00055 -0.00022 0.01688 0.01666 -0.88290 D9 1.16618 0.00004 -0.00129 0.02835 0.02711 1.19329 D10 0.86891 -0.00035 0.00021 -0.05931 -0.05908 0.80983 D11 2.83014 -0.00120 -0.00175 -0.07828 -0.08005 2.75009 D12 -1.45079 -0.00212 -0.00281 -0.10398 -0.10689 -1.55769 D13 -1.22473 0.00065 0.00127 -0.04992 -0.04856 -1.27329 D14 0.73649 -0.00020 -0.00069 -0.06889 -0.06953 0.66697 D15 2.73875 -0.00112 -0.00174 -0.09459 -0.09638 2.64238 D16 3.05047 0.00039 0.00126 -0.04762 -0.04629 3.00419 D17 -1.27148 -0.00045 -0.00070 -0.06658 -0.06725 -1.33874 D18 0.73077 -0.00137 -0.00176 -0.09229 -0.09410 0.63667 D19 0.75756 -0.00017 0.00095 0.00769 0.00861 0.76617 D20 -2.38279 -0.00016 -0.00191 -0.00894 -0.01086 -2.39365 D21 -1.37611 -0.00004 0.00021 0.01224 0.01248 -1.36363 D22 1.76673 -0.00002 -0.00264 -0.00439 -0.00699 1.75974 D23 2.91519 -0.00020 0.00002 0.01187 0.01186 2.92705 D24 -0.22516 -0.00019 -0.00283 -0.00476 -0.00761 -0.23276 D25 -0.82422 0.00001 -0.00147 -0.02723 -0.02861 -0.85283 D26 1.29462 -0.00006 -0.00081 -0.02710 -0.02790 1.26672 D27 -2.96828 0.00036 -0.00017 -0.02365 -0.02384 -2.99212 D28 2.31612 0.00000 0.00139 -0.01058 -0.00913 2.30700 D29 -1.84822 -0.00008 0.00205 -0.01046 -0.00841 -1.85663 D30 0.17206 0.00034 0.00269 -0.00700 -0.00435 0.16771 D31 0.94611 0.00108 0.00065 0.01114 0.01174 0.95785 D32 -1.13217 0.00081 0.00021 0.01929 0.01951 -1.11266 D33 -3.12974 0.00098 0.00160 0.01386 0.01546 -3.11428 D34 -1.14456 0.00033 -0.00036 0.00918 0.00880 -1.13576 D35 3.06035 0.00006 -0.00080 0.01733 0.01657 3.07692 D36 1.06277 0.00023 0.00059 0.01190 0.01252 1.07530 D37 3.05766 -0.00001 0.00072 -0.00346 -0.00281 3.05485 D38 0.97939 -0.00028 0.00028 0.00469 0.00496 0.98434 D39 -1.01819 -0.00011 0.00167 -0.00074 0.00091 -1.01728 D40 -0.95798 -0.00055 -0.00029 0.03305 0.03282 -0.92516 D41 -2.93472 0.00059 0.00085 0.05413 0.05499 -2.87973 D42 1.34073 0.00227 0.00295 0.08380 0.08676 1.42749 D43 1.12680 -0.00116 -0.00100 0.02557 0.02459 1.15139 D44 -0.84994 -0.00003 0.00015 0.04664 0.04677 -0.80318 D45 -2.85767 0.00166 0.00225 0.07632 0.07854 -2.77914 D46 3.12993 -0.00097 -0.00096 0.02735 0.02643 -3.12682 D47 1.15319 0.00017 0.00018 0.04842 0.04860 1.20179 D48 -0.85454 0.00186 0.00228 0.07810 0.08037 -0.77417 D49 -1.33657 -0.00024 0.00086 -0.03163 -0.03056 -1.36714 D50 2.88905 -0.00015 0.00107 -0.01390 -0.01269 2.87636 D51 0.74813 -0.00046 0.00107 -0.03082 -0.02967 0.71846 D52 2.69711 -0.00031 -0.00196 -0.07569 -0.07770 2.61941 D53 0.63955 -0.00022 -0.00175 -0.05796 -0.05983 0.57972 D54 -1.50137 -0.00053 -0.00176 -0.07488 -0.07681 -1.57818 D55 0.68444 -0.00004 0.00031 -0.05261 -0.05227 0.63217 D56 -1.37312 0.00005 0.00052 -0.03489 -0.03440 -1.40752 D57 2.76914 -0.00026 0.00051 -0.05180 -0.05138 2.71777 D58 3.12493 0.00121 0.00038 -0.00692 -0.00652 3.11841 D59 -1.07090 0.00128 0.00031 -0.00520 -0.00487 -1.07577 D60 1.03599 0.00116 0.00040 -0.00789 -0.00746 1.02853 D61 -1.07077 0.00004 0.00139 -0.02616 -0.02476 -1.09553 D62 1.01659 0.00012 0.00132 -0.02444 -0.02312 0.99348 D63 3.12348 -0.00001 0.00141 -0.02713 -0.02571 3.09778 D64 0.96793 -0.00157 -0.00036 -0.03537 -0.03575 0.93218 D65 3.05529 -0.00149 -0.00043 -0.03365 -0.03411 3.02118 D66 -1.12100 -0.00162 -0.00034 -0.03634 -0.03670 -1.15770 D67 -1.20797 -0.00137 0.00008 -0.03432 -0.03419 -1.24215 D68 0.91107 -0.00161 0.00048 -0.04046 -0.03992 0.87115 D69 2.99472 -0.00161 0.00057 -0.04089 -0.04026 2.95446 D70 3.01535 -0.00002 -0.00098 -0.00990 -0.01089 3.00446 D71 -1.14880 -0.00026 -0.00058 -0.01604 -0.01662 -1.16543 D72 0.93485 -0.00026 -0.00049 -0.01647 -0.01696 0.91789 D73 0.98900 0.00163 0.00069 0.00352 0.00415 0.99315 D74 3.10804 0.00140 0.00109 -0.00262 -0.00158 3.10646 D75 -1.09150 0.00139 0.00118 -0.00305 -0.00192 -1.09341 D76 1.01291 0.00045 -0.00018 0.00276 0.00266 1.01557 D77 3.09515 0.00029 -0.00046 0.00118 0.00074 3.09589 D78 -1.12079 -0.00026 -0.00064 -0.00721 -0.00778 -1.12857 D79 3.10420 0.00026 0.00093 -0.00018 0.00076 3.10496 D80 -1.09675 0.00010 0.00064 -0.00176 -0.00115 -1.09790 D81 0.97050 -0.00045 0.00047 -0.01015 -0.00967 0.96082 D82 -1.14754 0.00002 -0.00106 -0.01046 -0.01156 -1.15909 D83 0.93470 -0.00014 -0.00135 -0.01204 -0.01347 0.92123 D84 3.00195 -0.00069 -0.00152 -0.02043 -0.02199 2.97995 Item Value Threshold Converged? Maximum Force 0.009242 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.292547 0.001800 NO RMS Displacement 0.088148 0.001200 NO Predicted change in Energy=-1.432653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020481 0.034112 0.025621 2 6 0 0.040560 -0.023057 1.564457 3 6 0 1.444176 -0.038671 2.124264 4 6 0 2.409491 0.934171 1.489425 5 6 0 2.351090 0.831500 -0.038201 6 6 0 0.956099 1.010083 -0.658526 7 1 0 1.068685 0.638652 -1.679544 8 6 0 0.434086 2.469600 -0.871478 9 6 0 -0.497817 2.447381 -2.086528 10 1 0 -0.908639 3.438949 -2.264560 11 1 0 0.039928 2.137971 -2.980565 12 1 0 -1.332001 1.764505 -1.940809 13 6 0 1.598680 3.403918 -1.199433 14 1 0 2.234592 3.580385 -0.334459 15 1 0 2.218169 2.997454 -1.997663 16 1 0 1.214458 4.366310 -1.530267 17 6 0 -0.360599 3.078837 0.288494 18 1 0 0.196860 3.110415 1.219386 19 1 0 -0.623274 4.104140 0.033971 20 1 0 -1.290762 2.543218 0.459394 21 1 0 2.686719 -0.170929 -0.308146 22 1 0 3.066862 1.513666 -0.484134 23 1 0 2.146266 1.940332 1.819096 24 1 0 3.400366 0.714497 1.871560 25 8 0 1.765829 -0.765693 3.030389 26 1 0 -0.442682 0.847440 2.003869 27 1 0 -0.474442 -0.898717 1.944636 28 1 0 0.219458 -0.964014 -0.339114 29 1 0 -1.044885 0.224698 -0.287197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541107 0.000000 3 C 2.560238 1.511213 0.000000 4 C 2.976171 2.556120 1.510389 0.000000 5 C 2.502848 2.938933 2.501188 1.532186 0.000000 6 C 1.540872 2.616724 3.013639 2.594572 1.537105 7 H 2.111714 3.466762 3.881843 3.453615 2.091831 8 C 2.634961 3.507418 4.035613 3.440005 2.655678 9 C 3.242359 4.441014 5.261421 4.850740 3.863028 10 H 4.198413 5.248603 6.073825 5.601455 4.730887 11 H 3.669744 5.032620 5.724418 5.200459 3.963060 12 H 2.929367 4.167276 5.242463 5.143416 4.249185 13 C 3.934213 4.670223 4.787718 3.739922 2.920944 14 H 4.217945 4.626494 4.446081 3.218631 2.767256 15 H 4.229258 5.153074 5.177586 4.056294 2.923785 16 H 4.765900 5.497444 5.728195 4.725063 4.001634 17 C 3.074920 3.377981 4.043033 3.703408 3.537020 18 H 3.306955 3.156287 3.505901 3.115236 3.378710 19 H 4.114433 4.451608 5.080015 4.622198 4.422920 20 H 2.845591 3.095053 4.113129 4.164357 4.054709 21 H 2.735392 3.245099 2.734597 2.128230 1.091046 22 H 3.461303 3.964435 3.441889 2.159371 1.084683 23 H 3.397797 2.890283 2.121912 1.091022 2.172789 24 H 3.946215 3.453490 2.111351 1.084489 2.182168 25 O 3.585976 2.382649 1.205440 2.382942 3.508533 26 H 2.180189 1.088287 2.088041 2.899494 3.460558 27 H 2.181484 1.084686 2.110223 3.447284 3.861208 28 H 1.089430 2.130960 2.902486 3.426793 2.803261 29 H 1.087926 2.160601 3.475619 3.948728 3.458736 6 7 8 9 10 6 C 0.000000 7 H 1.092297 0.000000 8 C 1.564620 2.099537 0.000000 9 C 2.493770 2.427152 1.531431 0.000000 10 H 3.457743 3.477603 2.164076 1.087970 0.000000 11 H 2.739227 2.235835 2.171079 1.088212 1.762097 12 H 2.729250 2.664414 2.181671 1.087850 1.757218 13 C 2.536915 2.856239 1.528655 2.469251 2.724403 14 H 2.888947 3.438369 2.182672 3.437950 3.691232 15 H 2.708459 2.643191 2.174828 2.772554 3.169081 16 H 3.477203 3.733493 2.154180 2.631273 2.430375 17 C 2.628742 3.445363 1.532393 2.461360 2.635927 18 H 2.917943 3.908131 2.199690 3.442566 3.669870 19 H 3.542197 4.220007 2.146990 2.693901 2.409804 20 H 2.940856 3.710717 2.179849 2.668270 2.892797 21 H 2.124288 2.270283 3.516261 4.489928 5.457598 22 H 2.177000 2.487441 2.827606 4.018261 4.762482 23 H 2.901805 3.885361 3.232782 4.743646 5.315500 24 H 3.530318 4.248862 4.404936 5.819379 6.564880 25 O 4.173384 4.964036 5.240728 6.452192 7.271058 26 H 3.011875 3.986898 3.415808 4.392517 5.015229 27 H 3.530782 4.228407 4.483468 5.239008 6.059803 28 H 2.131132 2.255322 3.481261 3.899430 4.936196 29 H 2.181434 2.564599 2.751059 2.911563 3.776234 11 12 13 14 15 11 H 0.000000 12 H 1.761465 0.000000 13 C 2.684170 3.438926 0.000000 14 H 3.728135 4.312583 1.087982 0.000000 15 H 2.539595 3.758604 1.089106 1.762478 0.000000 16 H 2.906610 3.663658 1.087785 1.757359 1.760585 17 C 3.425259 2.764215 2.481608 2.715629 3.447199 18 H 4.313915 3.759750 2.811037 2.605313 3.801034 19 H 3.659656 3.142601 2.636034 2.928730 3.664162 20 H 3.710563 2.523701 3.441132 3.759526 4.307674 21 H 4.413428 4.749906 3.841582 3.778553 3.621141 22 H 3.972940 4.640562 2.498052 2.233025 2.283129 23 H 5.245233 5.125051 3.399037 2.708389 3.961102 24 H 6.071404 6.167007 4.462068 3.799850 4.645468 25 O 6.895039 6.380537 5.941800 5.516369 6.296602 26 H 5.171360 4.146370 4.578633 4.483811 5.264499 27 H 5.808929 4.787990 5.718014 5.709246 6.162145 28 H 4.078211 3.523814 4.660605 4.971152 4.736967 29 H 3.477307 2.277690 4.234154 4.692317 4.611008 16 17 18 19 20 16 H 0.000000 17 C 2.728788 0.000000 18 H 3.189572 1.085504 0.000000 19 H 2.427515 1.088589 1.750805 0.000000 20 H 3.682192 1.086875 1.764177 1.750143 0.000000 21 H 4.924192 4.494786 4.393173 5.417500 4.876071 22 H 3.558563 3.846323 3.699797 4.538291 4.575927 23 H 4.239324 3.150129 2.351368 3.941965 3.745054 24 H 5.448519 4.716043 4.053172 5.572799 5.229256 25 O 6.887746 5.178812 4.556930 6.196903 5.186681 26 H 5.255347 2.815738 2.479008 3.810408 2.445467 27 H 6.530532 4.310070 4.129137 5.357366 3.836567 28 H 5.551687 4.132191 4.362385 5.151269 3.901162 29 H 4.878812 2.990949 3.484119 3.915479 2.448141 21 22 23 24 25 21 H 0.000000 22 H 1.735898 0.000000 23 H 3.045434 2.516825 0.000000 24 H 2.458534 2.509819 1.754477 0.000000 25 O 3.513915 4.386347 2.989070 2.491096 0.000000 26 H 4.021895 4.353265 2.816240 3.847622 2.921208 27 H 3.949385 4.925379 3.865757 4.197849 2.493063 28 H 2.591779 3.777253 4.099474 4.221689 3.712700 29 H 3.752576 4.313547 4.190862 4.965923 4.459525 26 27 28 29 26 H 0.000000 27 H 1.747450 0.000000 28 H 3.034694 2.387735 0.000000 29 H 2.449376 2.562918 1.736173 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387813 -1.287019 -0.808091 2 6 0 1.556995 -1.284518 0.195911 3 6 0 2.333179 0.011600 0.233042 4 6 0 1.498936 1.270693 0.231674 5 6 0 0.440584 1.214383 -0.874813 6 6 0 -0.481332 -0.015175 -0.843915 7 1 0 -0.956568 -0.016993 -1.827408 8 6 0 -1.701252 0.012456 0.135404 9 6 0 -2.807997 -0.840528 -0.491345 10 1 0 -3.675404 -0.873602 0.164543 11 1 0 -3.121641 -0.425393 -1.447115 12 1 0 -2.480253 -1.864203 -0.658949 13 6 0 -2.237050 1.437725 0.270749 14 1 0 -1.558756 2.075519 0.833634 15 1 0 -2.398248 1.893220 -0.705310 16 1 0 -3.189936 1.422765 0.795211 17 6 0 -1.451797 -0.544132 1.541182 18 1 0 -0.653295 -0.032061 2.068908 19 1 0 -2.358278 -0.424953 2.132041 20 1 0 -1.224365 -1.606620 1.514865 21 1 0 0.970457 1.183323 -1.828044 22 1 0 -0.134992 2.133694 -0.885642 23 1 0 1.028599 1.369507 1.211137 24 1 0 2.170568 2.112837 0.105897 25 8 0 3.537409 0.037540 0.280399 26 1 0 1.196497 -1.441724 1.210651 27 1 0 2.259806 -2.082197 -0.019288 28 1 0 0.821600 -1.404031 -1.800561 29 1 0 -0.223532 -2.172312 -0.646551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435586 0.7183204 0.6570733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 674.2445126176 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.003564 0.008832 0.002135 Ang= -1.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.054193497 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0040 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001819303 0.000587032 0.001353178 2 6 0.002125399 0.001265245 -0.003028132 3 6 -0.000337583 0.001821941 -0.000400005 4 6 -0.002495070 -0.000615452 -0.001399756 5 6 -0.001483169 -0.000531104 0.001730291 6 6 -0.000273873 0.000663817 0.002139380 7 1 0.000412560 -0.000873588 -0.002031782 8 6 0.000955864 -0.001190514 0.000945356 9 6 0.000309135 0.000092407 0.000420856 10 1 -0.001414352 0.002528659 -0.000839679 11 1 0.001062614 -0.000536807 -0.002602053 12 1 -0.002214585 -0.002138916 0.000493668 13 6 -0.000646878 -0.000800712 0.000024690 14 1 0.001560675 0.000537501 0.002534616 15 1 0.001361303 -0.000653157 -0.002266825 16 1 -0.000644597 0.002798861 -0.000901530 17 6 0.001903959 -0.002996821 -0.000419221 18 1 0.003045005 -0.000784362 0.003570401 19 1 -0.000906292 0.002536492 -0.000295195 20 1 -0.002768461 -0.002823434 0.001496811 21 1 0.001135626 -0.002649550 -0.000556609 22 1 0.002264735 0.001852684 -0.000940168 23 1 -0.001968096 0.003045353 0.000387144 24 1 0.003637187 -0.000428794 0.000593776 25 8 0.000276476 -0.001302143 0.000290751 26 1 -0.002082673 0.005002353 0.000546621 27 1 -0.002305028 -0.002674580 0.000682078 28 1 0.000561303 -0.002851407 -0.000976704 29 1 -0.002890483 0.001118995 -0.000551956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002353 RMS 0.001778831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006141880 RMS 0.001897631 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.31D-03 DEPred=-1.43D-03 R=-9.15D-01 Trust test=-9.15D-01 RLast= 3.74D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71103. Iteration 1 RMS(Cart)= 0.06208396 RMS(Int)= 0.00096380 Iteration 2 RMS(Cart)= 0.00156258 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91227 -0.00223 -0.00379 0.00000 -0.00378 2.90849 R2 2.91183 -0.00150 -0.00837 0.00000 -0.00837 2.90346 R3 2.05872 0.00306 0.00772 0.00000 0.00772 2.06644 R4 2.05588 0.00307 0.00737 0.00000 0.00737 2.06325 R5 2.85578 0.00100 0.00037 0.00000 0.00038 2.85616 R6 2.05657 0.00515 0.00893 0.00000 0.00893 2.06549 R7 2.04976 0.00349 0.00834 0.00000 0.00834 2.05810 R8 2.85422 0.00048 0.00043 0.00000 0.00042 2.85465 R9 2.27795 0.00108 0.00149 0.00000 0.00149 2.27944 R10 2.89541 -0.00016 0.00133 0.00000 0.00132 2.89673 R11 2.06173 0.00340 0.00638 0.00000 0.00638 2.06812 R12 2.04939 0.00362 0.00863 0.00000 0.00863 2.05802 R13 2.90471 -0.00028 -0.00357 0.00000 -0.00358 2.90113 R14 2.06178 0.00292 0.00747 0.00000 0.00747 2.06924 R15 2.04975 0.00305 0.00853 0.00000 0.00853 2.05828 R16 2.06414 0.00224 0.00860 0.00000 0.00860 2.07274 R17 2.95670 -0.00404 -0.01964 0.00000 -0.01964 2.93706 R18 2.89399 0.00339 0.00243 0.00000 0.00243 2.89641 R19 2.88874 0.00252 0.00230 0.00000 0.00230 2.89104 R20 2.89580 0.00101 0.00061 0.00000 0.00061 2.89641 R21 2.05596 0.00297 0.00650 0.00000 0.00650 2.06247 R22 2.05642 0.00282 0.00721 0.00000 0.00721 2.06363 R23 2.05574 0.00311 0.00762 0.00000 0.00762 2.06336 R24 2.05599 0.00301 0.00781 0.00000 0.00781 2.06380 R25 2.05811 0.00268 0.00684 0.00000 0.00684 2.06495 R26 2.05562 0.00298 0.00644 0.00000 0.00644 2.06206 R27 2.05130 0.00460 0.00899 0.00000 0.00899 2.06029 R28 2.05713 0.00268 0.00667 0.00000 0.00667 2.06380 R29 2.05390 0.00400 0.00832 0.00000 0.00832 2.06221 A1 2.02833 -0.00252 -0.01106 0.00000 -0.01101 2.01733 A2 1.86669 0.00210 0.00836 0.00000 0.00834 1.87503 A3 1.90806 -0.00065 0.00116 0.00000 0.00117 1.90923 A4 1.86719 0.00060 0.00516 0.00000 0.00514 1.87233 A5 1.93709 0.00098 -0.00200 0.00000 -0.00201 1.93508 A6 1.84587 -0.00023 -0.00022 0.00000 -0.00021 1.84566 A7 1.99003 0.00081 -0.00189 0.00000 -0.00182 1.98821 A8 1.93468 -0.00109 0.00161 0.00000 0.00159 1.93628 A9 1.94027 -0.00088 -0.00484 0.00000 -0.00486 1.93541 A10 1.84535 -0.00017 0.00269 0.00000 0.00267 1.84803 A11 1.87844 0.00078 0.00697 0.00000 0.00694 1.88538 A12 1.86857 0.00062 -0.00428 0.00000 -0.00427 1.86430 A13 2.01668 -0.00087 0.00121 0.00000 0.00128 2.01796 A14 2.13237 0.00016 -0.00048 0.00000 -0.00049 2.13188 A15 2.13398 0.00069 -0.00063 0.00000 -0.00064 2.13333 A16 1.93001 0.00169 0.00640 0.00000 0.00643 1.93645 A17 1.88893 -0.00170 -0.00429 0.00000 -0.00430 1.88463 A18 1.88113 0.00102 0.00691 0.00000 0.00690 1.88803 A19 1.93250 -0.00038 -0.00136 0.00000 -0.00136 1.93114 A20 1.95257 -0.00135 -0.00421 0.00000 -0.00420 1.94837 A21 1.87630 0.00069 -0.00362 0.00000 -0.00362 1.87268 A22 2.01437 -0.00401 -0.00986 0.00000 -0.00985 2.00453 A23 1.87185 0.00234 0.00621 0.00000 0.00620 1.87804 A24 1.92048 -0.00027 0.00027 0.00000 0.00026 1.92074 A25 1.86092 0.00054 0.00571 0.00000 0.00570 1.86663 A26 1.93896 0.00233 0.00368 0.00000 0.00368 1.94264 A27 1.84742 -0.00064 -0.00542 0.00000 -0.00541 1.84201 A28 1.89908 0.00445 -0.00204 0.00000 -0.00186 1.89722 A29 1.83897 -0.00008 0.01072 0.00000 0.01067 1.84964 A30 2.02619 -0.00614 -0.01774 0.00000 -0.01768 2.00851 A31 1.81747 -0.00094 0.00934 0.00000 0.00931 1.82679 A32 2.05567 -0.00030 -0.01060 0.00000 -0.01050 2.04517 A33 1.79709 0.00345 0.01750 0.00000 0.01745 1.81454 A34 1.87284 0.00147 0.00983 0.00000 0.00984 1.88268 A35 1.92321 0.00267 0.00480 0.00000 0.00485 1.92806 A36 2.02735 -0.00605 -0.02531 0.00000 -0.02532 2.00204 A37 1.87784 -0.00174 0.00359 0.00000 0.00362 1.88146 A38 1.86584 0.00251 0.00651 0.00000 0.00649 1.87233 A39 1.89071 0.00131 0.00230 0.00000 0.00232 1.89303 A40 1.92451 0.00067 0.00263 0.00000 0.00263 1.92715 A41 1.93399 0.00059 0.00505 0.00000 0.00506 1.93904 A42 1.94922 -0.00049 0.00240 0.00000 0.00240 1.95162 A43 1.88735 -0.00055 -0.00492 0.00000 -0.00492 1.88243 A44 1.88018 -0.00012 -0.00318 0.00000 -0.00318 1.87700 A45 1.88651 -0.00013 -0.00258 0.00000 -0.00258 1.88393 A46 1.95396 -0.00034 -0.00019 0.00000 -0.00019 1.95377 A47 1.94172 0.00022 0.00233 0.00000 0.00233 1.94404 A48 1.91442 0.00055 0.00480 0.00000 0.00480 1.91922 A49 1.88680 0.00018 0.00199 0.00000 0.00199 1.88879 A50 1.88047 -0.00021 -0.00589 0.00000 -0.00589 1.87458 A51 1.88409 -0.00043 -0.00350 0.00000 -0.00350 1.88059 A52 1.97621 -0.00191 -0.00730 0.00000 -0.00731 1.96890 A53 1.89928 0.00116 0.01295 0.00000 0.01295 1.91223 A54 1.94649 0.00011 0.00124 0.00000 0.00125 1.94774 A55 1.87237 0.00048 -0.00222 0.00000 -0.00222 1.87015 A56 1.89546 0.00017 -0.00225 0.00000 -0.00225 1.89322 A57 1.86964 0.00011 -0.00238 0.00000 -0.00237 1.86727 D1 -0.75380 0.00004 -0.02563 0.00000 -0.02565 -0.77945 D2 1.32605 -0.00041 -0.02229 0.00000 -0.02229 1.30375 D3 -2.88095 -0.00091 -0.02972 0.00000 -0.02974 -2.91069 D4 1.32959 0.00077 -0.01990 0.00000 -0.01990 1.30969 D5 -2.87375 0.00032 -0.01656 0.00000 -0.01655 -2.89029 D6 -0.79756 -0.00018 -0.02400 0.00000 -0.02399 -0.82155 D7 -2.96275 0.00128 -0.01518 0.00000 -0.01520 -2.97794 D8 -0.88290 0.00082 -0.01184 0.00000 -0.01184 -0.89474 D9 1.19329 0.00032 -0.01928 0.00000 -0.01929 1.17400 D10 0.80983 0.00143 0.04201 0.00000 0.04201 0.85183 D11 2.75009 0.00223 0.05692 0.00000 0.05692 2.80701 D12 -1.55769 0.00328 0.07601 0.00000 0.07603 -1.48166 D13 -1.27329 -0.00011 0.03453 0.00000 0.03451 -1.23878 D14 0.66697 0.00068 0.04944 0.00000 0.04943 0.71639 D15 2.64238 0.00173 0.06853 0.00000 0.06854 2.71091 D16 3.00419 -0.00068 0.03291 0.00000 0.03290 3.03709 D17 -1.33874 0.00011 0.04782 0.00000 0.04781 -1.29093 D18 0.63667 0.00116 0.06691 0.00000 0.06692 0.70359 D19 0.76617 0.00056 -0.00612 0.00000 -0.00612 0.76005 D20 -2.39365 -0.00009 0.00772 0.00000 0.00772 -2.38592 D21 -1.36363 0.00155 -0.00887 0.00000 -0.00888 -1.37251 D22 1.75974 0.00090 0.00497 0.00000 0.00496 1.76470 D23 2.92705 0.00056 -0.00843 0.00000 -0.00843 2.91862 D24 -0.23276 -0.00009 0.00541 0.00000 0.00541 -0.22735 D25 -0.85283 -0.00074 0.02035 0.00000 0.02033 -0.83250 D26 1.26672 -0.00125 0.01984 0.00000 0.01984 1.28656 D27 -2.99212 -0.00079 0.01695 0.00000 0.01695 -2.97516 D28 2.30700 -0.00008 0.00649 0.00000 0.00648 2.31347 D29 -1.85663 -0.00059 0.00598 0.00000 0.00598 -1.85065 D30 0.16771 -0.00013 0.00309 0.00000 0.00310 0.17081 D31 0.95785 -0.00146 -0.00835 0.00000 -0.00834 0.94951 D32 -1.11266 -0.00135 -0.01387 0.00000 -0.01387 -1.12653 D33 -3.11428 -0.00174 -0.01099 0.00000 -0.01099 -3.12527 D34 -1.13576 -0.00019 -0.00626 0.00000 -0.00626 -1.14201 D35 3.07692 -0.00008 -0.01178 0.00000 -0.01179 3.06513 D36 1.07530 -0.00047 -0.00890 0.00000 -0.00891 1.06639 D37 3.05485 0.00009 0.00200 0.00000 0.00201 3.05686 D38 0.98434 0.00020 -0.00353 0.00000 -0.00352 0.98082 D39 -1.01728 -0.00019 -0.00065 0.00000 -0.00064 -1.01792 D40 -0.92516 0.00006 -0.02334 0.00000 -0.02335 -0.94851 D41 -2.87973 -0.00124 -0.03910 0.00000 -0.03910 -2.91884 D42 1.42749 -0.00471 -0.06169 0.00000 -0.06169 1.36580 D43 1.15139 0.00097 -0.01749 0.00000 -0.01749 1.13390 D44 -0.80318 -0.00032 -0.03325 0.00000 -0.03325 -0.83642 D45 -2.77914 -0.00380 -0.05584 0.00000 -0.05583 -2.83497 D46 -3.12682 0.00171 -0.01879 0.00000 -0.01880 3.13756 D47 1.20179 0.00042 -0.03456 0.00000 -0.03456 1.16724 D48 -0.77417 -0.00306 -0.05715 0.00000 -0.05715 -0.83132 D49 -1.36714 0.00090 0.02173 0.00000 0.02168 -1.34545 D50 2.87636 0.00071 0.00902 0.00000 0.00899 2.88535 D51 0.71846 0.00136 0.02110 0.00000 0.02107 0.73954 D52 2.61941 0.00114 0.05525 0.00000 0.05527 2.67467 D53 0.57972 0.00095 0.04254 0.00000 0.04257 0.62229 D54 -1.57818 0.00160 0.05461 0.00000 0.05465 -1.52353 D55 0.63217 0.00010 0.03717 0.00000 0.03716 0.66933 D56 -1.40752 -0.00009 0.02446 0.00000 0.02447 -1.38306 D57 2.71777 0.00056 0.03653 0.00000 0.03655 2.75431 D58 3.11841 -0.00279 0.00464 0.00000 0.00463 3.12304 D59 -1.07577 -0.00267 0.00346 0.00000 0.00346 -1.07231 D60 1.02853 -0.00276 0.00531 0.00000 0.00530 1.03383 D61 -1.09553 0.00021 0.01761 0.00000 0.01761 -1.07792 D62 0.99348 0.00033 0.01644 0.00000 0.01644 1.00991 D63 3.09778 0.00023 0.01828 0.00000 0.01828 3.11605 D64 0.93218 0.00213 0.02542 0.00000 0.02543 0.95760 D65 3.02118 0.00225 0.02425 0.00000 0.02425 3.04544 D66 -1.15770 0.00215 0.02609 0.00000 0.02610 -1.13160 D67 -1.24215 0.00235 0.02431 0.00000 0.02430 -1.21786 D68 0.87115 0.00250 0.02838 0.00000 0.02837 0.89952 D69 2.95446 0.00246 0.02863 0.00000 0.02861 2.98308 D70 3.00446 0.00015 0.00774 0.00000 0.00774 3.01220 D71 -1.16543 0.00030 0.01182 0.00000 0.01182 -1.15361 D72 0.91789 0.00026 0.01206 0.00000 0.01206 0.92995 D73 0.99315 -0.00255 -0.00295 0.00000 -0.00294 0.99021 D74 3.10646 -0.00240 0.00112 0.00000 0.00114 3.10759 D75 -1.09341 -0.00244 0.00136 0.00000 0.00138 -1.09204 D76 1.01557 -0.00015 -0.00189 0.00000 -0.00190 1.01366 D77 3.09589 0.00004 -0.00053 0.00000 -0.00053 3.09536 D78 -1.12857 0.00097 0.00553 0.00000 0.00552 -1.12305 D79 3.10496 -0.00023 -0.00054 0.00000 -0.00054 3.10442 D80 -1.09790 -0.00004 0.00082 0.00000 0.00083 -1.09707 D81 0.96082 0.00089 0.00688 0.00000 0.00688 0.96770 D82 -1.15909 -0.00032 0.00822 0.00000 0.00822 -1.15087 D83 0.92123 -0.00013 0.00958 0.00000 0.00960 0.93083 D84 2.97995 0.00080 0.01564 0.00000 0.01565 2.99560 Item Value Threshold Converged? Maximum Force 0.006142 0.000450 NO RMS Force 0.001898 0.000300 NO Maximum Displacement 0.206751 0.001800 NO RMS Displacement 0.062514 0.001200 NO Predicted change in Energy=-9.179681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001719 0.020801 -0.016925 2 6 0 0.006849 0.031063 1.522122 3 6 0 1.391884 0.037350 2.127110 4 6 0 2.384130 0.973084 1.477647 5 6 0 2.361711 0.822980 -0.047705 6 6 0 0.978703 0.991983 -0.692379 7 1 0 1.104689 0.628116 -1.719413 8 6 0 0.451015 2.442986 -0.870589 9 6 0 -0.520642 2.447813 -2.055946 10 1 0 -0.932196 3.447330 -2.206839 11 1 0 -0.017162 2.150283 -2.978177 12 1 0 -1.359343 1.767227 -1.895979 13 6 0 1.602031 3.393516 -1.205503 14 1 0 2.269387 3.542298 -0.353908 15 1 0 2.195672 3.020633 -2.043712 16 1 0 1.207865 4.371581 -1.486088 17 6 0 -0.304550 3.003093 0.339625 18 1 0 0.296680 3.005594 1.249122 19 1 0 -0.595052 4.037292 0.142741 20 1 0 -1.222384 2.445490 0.533385 21 1 0 2.703339 -0.189731 -0.285873 22 1 0 3.093308 1.491543 -0.499522 23 1 0 2.124589 1.995672 1.768622 24 1 0 3.370381 0.760222 1.887579 25 8 0 1.683656 -0.656286 3.069831 26 1 0 -0.492901 0.922564 1.909616 27 1 0 -0.530442 -0.829033 1.919224 28 1 0 0.267421 -0.988865 -0.339275 29 1 0 -1.020126 0.184553 -0.374857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539105 0.000000 3 C 2.557203 1.511413 0.000000 4 C 2.972014 2.557508 1.510614 0.000000 5 C 2.496045 2.938854 2.507509 1.532884 0.000000 6 C 1.536443 2.602283 3.005255 2.585458 1.535212 7 H 2.119301 3.474086 3.902208 3.460804 2.100639 8 C 2.607812 3.426327 3.957084 3.378129 2.636723 9 C 3.212051 4.349885 5.192884 4.806122 3.870539 10 H 4.171643 5.143717 5.984348 5.540338 4.732746 11 H 3.647456 4.974370 5.702091 5.196765 4.001053 12 H 2.902411 4.069909 5.171747 5.101530 4.260746 13 C 3.919175 4.614177 4.734377 3.697223 2.919805 14 H 4.203858 4.579010 4.382936 3.157312 2.738060 15 H 4.235018 5.142338 5.190550 4.077737 2.973431 16 H 4.748770 5.415890 5.645762 4.660162 3.999109 17 C 3.018757 3.213756 3.855985 3.555985 3.465813 18 H 3.255903 3.001060 3.283414 2.922460 3.272601 19 H 4.063217 4.279585 4.887246 4.477373 4.371557 20 H 2.769833 2.884106 3.895317 4.008311 3.976926 21 H 2.726536 3.254021 2.755715 2.136360 1.094997 22 H 3.460516 3.968157 3.450901 2.163545 1.089197 23 H 3.407269 2.899185 2.121414 1.094401 2.174966 24 H 3.942707 3.461008 2.119993 1.089057 2.183273 25 O 3.581480 2.383177 1.206227 2.383393 3.516677 26 H 2.183117 1.093012 2.093638 2.909719 3.462634 27 H 2.179551 1.089100 2.118767 3.455047 3.868140 28 H 1.093513 2.138446 2.898377 3.410412 2.784573 29 H 1.091826 2.162584 3.478405 3.955062 3.457085 6 7 8 9 10 6 C 0.000000 7 H 1.096846 0.000000 8 C 1.554227 2.107497 0.000000 9 C 2.495355 2.462976 1.532715 0.000000 10 H 3.460325 3.512043 2.169688 1.091411 0.000000 11 H 2.749232 2.271569 2.178713 1.092028 1.764817 12 H 2.741554 2.720331 2.187573 1.091882 1.761202 13 C 2.533614 2.856376 1.529874 2.474541 2.725413 14 H 2.878288 3.422511 2.186761 3.446607 3.700339 15 H 2.724434 2.649443 2.180303 2.776082 3.161050 16 H 3.479106 3.752148 2.161283 2.648275 2.439997 17 C 2.599295 3.444721 1.532715 2.468561 2.660031 18 H 2.879100 3.888121 2.198528 3.450017 3.694446 19 H 3.528178 4.240190 2.159376 2.714075 2.445863 20 H 2.908602 3.713922 2.184357 2.682738 2.932016 21 H 2.129804 2.297737 3.513695 4.525909 5.489575 22 H 2.181355 2.487619 2.832780 4.049388 4.790064 23 H 2.894300 3.882885 3.156956 4.672152 5.220684 24 H 3.525623 4.261597 4.354524 5.791323 6.518970 25 O 4.167490 4.992169 5.162538 6.384979 7.178132 26 H 2.990120 3.976034 3.306388 4.248864 4.848982 27 H 3.523363 4.246954 4.410490 5.151679 5.955928 28 H 2.134094 2.284825 3.477585 3.921576 4.960513 29 H 2.179009 2.553315 2.740534 2.863196 3.742940 11 12 13 14 15 11 H 0.000000 12 H 1.766163 0.000000 13 C 2.703662 3.448378 0.000000 14 H 3.748707 4.323951 1.092115 0.000000 15 H 2.554871 3.772398 1.092723 1.770030 0.000000 16 H 2.942990 3.679841 1.091195 1.759651 1.764020 17 C 3.437686 2.763672 2.484936 2.719721 3.454231 18 H 4.324363 3.763991 2.807065 2.597948 3.801204 19 H 3.692545 3.145428 2.656951 2.949016 3.688131 20 H 3.724349 2.525987 3.449610 3.765999 4.319181 21 H 4.486122 4.788269 3.859826 3.757790 3.695154 22 H 4.031463 4.674633 2.517899 2.214869 2.351253 23 H 5.209904 5.061549 3.327530 2.630238 3.948353 24 H 6.089606 6.140005 4.430401 3.738502 4.684491 25 O 6.880989 6.308132 5.889485 5.449144 6.319036 26 H 5.062029 3.993336 4.494254 4.429084 5.221027 27 H 5.755373 4.688648 5.669328 5.666984 6.160884 28 H 4.110843 3.558894 4.662273 4.953738 4.764381 29 H 3.412814 2.221202 4.226479 4.700616 4.601063 16 17 18 19 20 16 H 0.000000 17 C 2.737406 0.000000 18 H 3.190229 1.090261 0.000000 19 H 2.452620 1.092118 1.756037 0.000000 20 H 3.700569 1.091276 1.770184 1.754988 0.000000 21 H 4.947982 4.430888 4.284662 5.378738 4.798633 22 H 3.580897 3.812399 3.629220 4.527399 4.538955 23 H 4.132610 2.992933 2.151994 3.769370 3.595883 24 H 5.394444 4.575123 3.859658 5.432155 5.076165 25 O 6.801634 4.979763 4.318338 5.982478 4.949711 26 H 5.130218 2.613226 2.323511 3.582431 2.178408 27 H 6.454785 4.151066 3.979640 5.180848 3.622407 28 H 5.561834 4.089472 4.298786 5.122348 3.843936 29 H 4.871343 2.994445 3.511347 3.910523 2.444923 21 22 23 24 25 21 H 0.000000 22 H 1.739082 0.000000 23 H 3.054814 2.517348 0.000000 24 H 2.463990 2.511942 1.758546 0.000000 25 O 3.538103 4.397791 2.986711 2.499850 0.000000 26 H 4.034021 4.357589 2.832436 3.866754 2.928526 27 H 3.965918 4.936291 3.879540 4.212262 2.501194 28 H 2.564208 3.763474 4.098751 4.200779 3.706526 29 H 3.743288 4.317882 4.214723 4.972581 4.459072 26 27 28 29 26 H 0.000000 27 H 1.752026 0.000000 28 H 3.047813 2.400615 0.000000 29 H 2.457935 2.555378 1.742399 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367493 -1.273254 -0.859279 2 6 0 1.503388 -1.282777 0.179228 3 6 0 2.287478 0.007841 0.241513 4 6 0 1.464694 1.274277 0.208008 5 6 0 0.422984 1.221545 -0.915287 6 6 0 -0.499610 -0.005087 -0.882557 7 1 0 -1.002074 -0.000774 -1.857535 8 6 0 -1.668347 0.012760 0.141824 9 6 0 -2.787935 -0.878961 -0.406420 10 1 0 -3.625648 -0.911275 0.292416 11 1 0 -3.161614 -0.499373 -1.359731 12 1 0 -2.449656 -1.905334 -0.562409 13 6 0 -2.228394 1.428715 0.289926 14 1 0 -1.526779 2.094054 0.797641 15 1 0 -2.470590 1.865104 -0.682159 16 1 0 -3.144512 1.406930 0.882345 17 6 0 -1.307340 -0.514608 1.534940 18 1 0 -0.487590 0.036668 1.996214 19 1 0 -2.171112 -0.420780 2.196618 20 1 0 -1.040336 -1.572354 1.507266 21 1 0 0.963555 1.189106 -1.866996 22 1 0 -0.150272 2.147432 -0.936724 23 1 0 0.977211 1.386311 1.181415 24 1 0 2.143460 2.117275 0.086866 25 8 0 3.491179 0.024524 0.317733 26 1 0 1.110439 -1.442986 1.186502 27 1 0 2.203537 -2.093242 -0.018445 28 1 0 0.826008 -1.371334 -1.847164 29 1 0 -0.249931 -2.164316 -0.729358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0254223 0.7384398 0.6756781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 677.5009576724 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000968 0.002607 0.000629 Ang= -0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002594 -0.006228 -0.001507 Ang= 0.79 deg. 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(RM062X) = -467.055856743 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0041 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270909 -0.001428290 -0.000143726 2 6 -0.001486559 -0.000023029 0.000545081 3 6 0.000484098 -0.001223072 -0.000732160 4 6 0.000832604 0.001285736 0.000098086 5 6 0.001114397 -0.001361676 0.000384410 6 6 0.001535169 -0.001767846 -0.000870669 7 1 -0.000027511 0.000083469 0.000316649 8 6 -0.000704664 0.002257463 0.000656226 9 6 -0.001216759 0.000097300 -0.001353269 10 1 -0.000459247 0.000616026 -0.000009866 11 1 0.000431840 -0.000010318 -0.000243118 12 1 0.000022236 -0.000344546 0.000251317 13 6 0.000689953 0.001135008 -0.000017582 14 1 0.000074168 -0.000146008 0.000160465 15 1 0.000241923 -0.000328639 -0.000230057 16 1 -0.000387735 0.000634312 -0.000366308 17 6 -0.000180414 0.000412310 0.001035762 18 1 0.000185680 -0.000011600 0.000278493 19 1 0.000054060 0.000467262 -0.000587291 20 1 -0.000221400 -0.000467091 0.000138982 21 1 -0.000058750 -0.000524814 0.000471423 22 1 0.000037099 0.000483647 0.000174411 23 1 -0.000485811 0.000663729 -0.000401548 24 1 0.000497286 -0.000374467 0.000198238 25 8 -0.000094394 0.000024072 -0.000069188 26 1 -0.000073898 0.000769119 -0.000594247 27 1 0.000037938 -0.000715173 0.000307822 28 1 -0.000013361 -0.000566936 0.000264427 29 1 -0.000557038 0.000364050 0.000337236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257463 RMS 0.000667249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554997 RMS 0.000524448 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00230 0.00246 0.00473 Eigenvalues --- 0.00556 0.00657 0.00841 0.02021 0.03042 Eigenvalues --- 0.03688 0.03713 0.03982 0.04212 0.04450 Eigenvalues --- 0.04871 0.04999 0.05129 0.05237 0.05288 Eigenvalues --- 0.05336 0.05366 0.05482 0.05527 0.05560 Eigenvalues --- 0.05580 0.05793 0.06678 0.07980 0.08588 Eigenvalues --- 0.08781 0.08948 0.09261 0.09740 0.10128 Eigenvalues --- 0.12600 0.14599 0.14698 0.14972 0.15652 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16028 0.17691 0.19534 Eigenvalues --- 0.23655 0.24993 0.27146 0.27320 0.27574 Eigenvalues --- 0.27754 0.28063 0.28365 0.29005 0.29886 Eigenvalues --- 0.30229 0.30970 0.31684 0.31845 0.31880 Eigenvalues --- 0.31971 0.32024 0.32116 0.32146 0.32174 Eigenvalues --- 0.32176 0.32182 0.32188 0.32224 0.32280 Eigenvalues --- 0.32323 0.32347 0.32464 0.32891 0.35878 Eigenvalues --- 0.99687 RFO step: Lambda=-4.04254439D-04 EMin= 2.26608770D-03 Quartic linear search produced a step of 0.00791. Iteration 1 RMS(Cart)= 0.03733273 RMS(Int)= 0.00044966 Iteration 2 RMS(Cart)= 0.00062426 RMS(Int)= 0.00001371 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90849 -0.00024 0.00001 0.00056 0.00059 2.90908 R2 2.90346 0.00202 0.00003 0.00900 0.00904 2.91250 R3 2.06644 0.00044 -0.00002 -0.00025 -0.00027 2.06617 R4 2.06325 0.00047 -0.00002 -0.00010 -0.00012 2.06313 R5 2.85616 0.00080 0.00000 0.00281 0.00282 2.85898 R6 2.06549 0.00045 -0.00003 -0.00048 -0.00051 2.06499 R7 2.05810 0.00066 -0.00003 0.00030 0.00027 2.05837 R8 2.85465 0.00099 0.00000 0.00301 0.00299 2.85764 R9 2.27944 -0.00009 0.00000 -0.00040 -0.00040 2.27904 R10 2.89673 -0.00036 0.00000 -0.00207 -0.00209 2.89464 R11 2.06812 0.00063 -0.00002 0.00058 0.00056 2.06868 R12 2.05802 0.00060 -0.00003 0.00005 0.00003 2.05804 R13 2.90113 0.00147 0.00001 0.00561 0.00561 2.90674 R14 2.06924 0.00037 -0.00002 -0.00042 -0.00044 2.06880 R15 2.05828 0.00025 -0.00003 -0.00103 -0.00105 2.05723 R16 2.07274 -0.00033 -0.00003 -0.00283 -0.00286 2.06988 R17 2.93706 0.00455 0.00006 0.02110 0.02116 2.95822 R18 2.89641 0.00182 -0.00001 0.00607 0.00606 2.90247 R19 2.89104 0.00137 -0.00001 0.00439 0.00438 2.89542 R20 2.89641 0.00091 0.00000 0.00305 0.00304 2.89946 R21 2.06247 0.00074 -0.00002 0.00093 0.00090 2.06337 R22 2.06363 0.00041 -0.00002 -0.00026 -0.00028 2.06335 R23 2.06336 0.00023 -0.00002 -0.00087 -0.00090 2.06246 R24 2.06380 0.00015 -0.00003 -0.00117 -0.00119 2.06260 R25 2.06495 0.00042 -0.00002 -0.00012 -0.00014 2.06480 R26 2.06206 0.00080 -0.00002 0.00112 0.00110 2.06316 R27 2.06029 0.00034 -0.00003 -0.00085 -0.00088 2.05942 R28 2.06380 0.00054 -0.00002 0.00025 0.00023 2.06404 R29 2.06221 0.00044 -0.00003 -0.00038 -0.00040 2.06181 A1 2.01733 -0.00007 0.00004 -0.00197 -0.00194 2.01539 A2 1.87503 -0.00016 -0.00003 -0.00121 -0.00124 1.87378 A3 1.90923 -0.00035 0.00000 -0.00552 -0.00553 1.90370 A4 1.87233 0.00029 -0.00002 0.00573 0.00571 1.87804 A5 1.93508 0.00020 0.00001 0.00011 0.00009 1.93517 A6 1.84566 0.00012 0.00000 0.00367 0.00366 1.84932 A7 1.98821 -0.00036 0.00001 -0.00433 -0.00434 1.98386 A8 1.93628 -0.00044 -0.00001 -0.00579 -0.00580 1.93048 A9 1.93541 0.00025 0.00002 0.00452 0.00454 1.93995 A10 1.84803 0.00036 -0.00001 0.00140 0.00136 1.84939 A11 1.88538 -0.00004 -0.00002 -0.00197 -0.00198 1.88340 A12 1.86430 0.00028 0.00001 0.00678 0.00680 1.87110 A13 2.01796 0.00061 0.00000 0.00113 0.00105 2.01901 A14 2.13188 -0.00039 0.00000 -0.00097 -0.00097 2.13092 A15 2.13333 -0.00021 0.00000 -0.00022 -0.00021 2.13312 A16 1.93645 -0.00025 -0.00002 -0.00898 -0.00906 1.92739 A17 1.88463 0.00025 0.00001 0.00425 0.00424 1.88887 A18 1.88803 0.00002 -0.00002 -0.00152 -0.00151 1.88652 A19 1.93114 -0.00026 0.00000 -0.00189 -0.00187 1.92928 A20 1.94837 0.00004 0.00001 0.00257 0.00258 1.95095 A21 1.87268 0.00024 0.00001 0.00614 0.00614 1.87882 A22 2.00453 -0.00013 0.00003 -0.00418 -0.00422 2.00031 A23 1.87804 -0.00007 -0.00002 -0.00231 -0.00231 1.87574 A24 1.92074 -0.00028 0.00000 -0.00194 -0.00194 1.91880 A25 1.86663 0.00020 -0.00002 0.00328 0.00325 1.86988 A26 1.94264 0.00010 -0.00001 -0.00079 -0.00078 1.94185 A27 1.84201 0.00022 0.00002 0.00710 0.00710 1.84911 A28 1.89722 -0.00019 0.00001 -0.00309 -0.00313 1.89409 A29 1.84964 -0.00009 -0.00003 -0.00252 -0.00255 1.84709 A30 2.00851 -0.00025 0.00006 -0.00002 0.00007 2.00858 A31 1.82679 -0.00006 -0.00003 0.00141 0.00138 1.82817 A32 2.04517 0.00051 0.00003 0.00476 0.00481 2.04997 A33 1.81454 0.00006 -0.00006 -0.00098 -0.00105 1.81349 A34 1.88268 -0.00018 -0.00003 -0.00329 -0.00331 1.87937 A35 1.92806 0.00048 -0.00002 0.00402 0.00399 1.93205 A36 2.00204 -0.00005 0.00008 0.00540 0.00548 2.00751 A37 1.88146 -0.00015 -0.00001 -0.00230 -0.00231 1.87915 A38 1.87233 0.00017 -0.00002 -0.00206 -0.00208 1.87025 A39 1.89303 -0.00028 -0.00001 -0.00239 -0.00242 1.89062 A40 1.92715 0.00021 -0.00001 0.00118 0.00118 1.92832 A41 1.93904 -0.00029 -0.00002 -0.00293 -0.00295 1.93609 A42 1.95162 -0.00043 -0.00001 -0.00359 -0.00360 1.94801 A43 1.88243 0.00011 0.00002 0.00251 0.00253 1.88496 A44 1.87700 0.00012 0.00001 0.00155 0.00157 1.87857 A45 1.88393 0.00030 0.00001 0.00162 0.00162 1.88555 A46 1.95377 -0.00014 0.00000 -0.00082 -0.00082 1.95296 A47 1.94404 -0.00019 -0.00001 -0.00220 -0.00221 1.94183 A48 1.91922 -0.00003 -0.00002 -0.00070 -0.00072 1.91850 A49 1.88879 0.00007 -0.00001 -0.00096 -0.00097 1.88782 A50 1.87458 0.00019 0.00002 0.00355 0.00356 1.87814 A51 1.88059 0.00011 0.00001 0.00142 0.00143 1.88202 A52 1.96890 0.00013 0.00002 0.00229 0.00231 1.97121 A53 1.91223 -0.00072 -0.00004 -0.00734 -0.00739 1.90484 A54 1.94774 -0.00006 0.00000 -0.00054 -0.00055 1.94719 A55 1.87015 0.00030 0.00001 0.00217 0.00218 1.87233 A56 1.89322 -0.00002 0.00001 0.00051 0.00052 1.89374 A57 1.86727 0.00041 0.00001 0.00313 0.00313 1.87040 D1 -0.77945 -0.00004 0.00008 -0.00131 -0.00122 -0.78067 D2 1.30375 -0.00014 0.00007 -0.00667 -0.00658 1.29718 D3 -2.91069 0.00009 0.00010 0.00099 0.00110 -2.90959 D4 1.30969 0.00017 0.00006 0.00388 0.00394 1.31363 D5 -2.89029 0.00007 0.00005 -0.00149 -0.00142 -2.89172 D6 -0.82155 0.00029 0.00008 0.00618 0.00625 -0.81530 D7 -2.97794 0.00004 0.00005 0.00476 0.00480 -2.97314 D8 -0.89474 -0.00006 0.00004 -0.00060 -0.00056 -0.89530 D9 1.17400 0.00017 0.00006 0.00706 0.00711 1.18112 D10 0.85183 0.00032 -0.00013 0.00345 0.00331 0.85514 D11 2.80701 0.00012 -0.00018 0.00247 0.00228 2.80929 D12 -1.48166 0.00000 -0.00024 -0.00036 -0.00061 -1.48227 D13 -1.23878 0.00036 -0.00011 0.00206 0.00196 -1.23683 D14 0.71639 0.00016 -0.00016 0.00108 0.00093 0.71732 D15 2.71091 0.00004 -0.00022 -0.00174 -0.00196 2.70895 D16 3.03709 -0.00005 -0.00011 -0.00560 -0.00571 3.03137 D17 -1.29093 -0.00025 -0.00015 -0.00658 -0.00674 -1.29767 D18 0.70359 -0.00037 -0.00021 -0.00941 -0.00963 0.69396 D19 0.76005 0.00014 0.00002 0.01142 0.01144 0.77149 D20 -2.38592 -0.00018 -0.00002 -0.00172 -0.00175 -2.38768 D21 -1.37251 0.00067 0.00003 0.02037 0.02040 -1.35211 D22 1.76470 0.00034 -0.00002 0.00723 0.00721 1.77191 D23 2.91862 0.00018 0.00003 0.01281 0.01284 2.93147 D24 -0.22735 -0.00014 -0.00002 -0.00033 -0.00035 -0.22770 D25 -0.83250 -0.00025 -0.00007 -0.01939 -0.01944 -0.85195 D26 1.28656 -0.00057 -0.00006 -0.02449 -0.02457 1.26199 D27 -2.97516 -0.00015 -0.00005 -0.01586 -0.01593 -2.99109 D28 2.31347 0.00008 -0.00002 -0.00623 -0.00623 2.30724 D29 -1.85065 -0.00024 -0.00002 -0.01133 -0.01136 -1.86201 D30 0.17081 0.00018 -0.00001 -0.00270 -0.00272 0.16810 D31 0.94951 0.00013 0.00003 0.01929 0.01929 0.96880 D32 -1.12653 0.00001 0.00004 0.01937 0.01940 -1.10713 D33 -3.12527 -0.00007 0.00004 0.01324 0.01326 -3.11201 D34 -1.14201 0.00015 0.00002 0.02108 0.02108 -1.12093 D35 3.06513 0.00003 0.00004 0.02116 0.02119 3.08632 D36 1.06639 -0.00005 0.00003 0.01503 0.01505 1.08144 D37 3.05686 0.00001 -0.00001 0.01292 0.01289 3.06976 D38 0.98082 -0.00012 0.00001 0.01300 0.01300 0.99382 D39 -1.01792 -0.00020 0.00000 0.00687 0.00686 -1.01106 D40 -0.94851 -0.00035 0.00007 -0.01352 -0.01346 -0.96197 D41 -2.91884 -0.00014 0.00013 -0.01001 -0.00987 -2.92871 D42 1.36580 -0.00043 0.00020 -0.01223 -0.01204 1.35376 D43 1.13390 -0.00038 0.00006 -0.01668 -0.01665 1.11725 D44 -0.83642 -0.00017 0.00011 -0.01317 -0.01307 -0.84949 D45 -2.83497 -0.00046 0.00018 -0.01540 -0.01523 -2.85020 D46 3.13756 0.00005 0.00006 -0.00677 -0.00672 3.13084 D47 1.16724 0.00026 0.00011 -0.00326 -0.00314 1.16410 D48 -0.83132 -0.00003 0.00018 -0.00548 -0.00530 -0.83662 D49 -1.34545 0.00017 -0.00007 0.04805 0.04797 -1.29748 D50 2.88535 0.00019 -0.00003 0.05052 0.05049 2.93584 D51 0.73954 0.00022 -0.00007 0.04651 0.04642 0.78595 D52 2.67467 0.00019 -0.00018 0.04787 0.04771 2.72238 D53 0.62229 0.00022 -0.00014 0.05034 0.05022 0.67251 D54 -1.52353 0.00025 -0.00018 0.04633 0.04615 -1.47737 D55 0.66933 -0.00002 -0.00012 0.04437 0.04425 0.71357 D56 -1.38306 0.00000 -0.00008 0.04683 0.04676 -1.33629 D57 2.75431 0.00003 -0.00012 0.04282 0.04269 2.79701 D58 3.12304 -0.00028 -0.00001 -0.04274 -0.04276 3.08028 D59 -1.07231 -0.00019 -0.00001 -0.04072 -0.04073 -1.11304 D60 1.03383 -0.00030 -0.00002 -0.04314 -0.04316 0.99067 D61 -1.07792 0.00010 -0.00006 -0.04105 -0.04111 -1.11903 D62 1.00991 0.00019 -0.00005 -0.03903 -0.03908 0.97083 D63 3.11605 0.00008 -0.00006 -0.04145 -0.04151 3.07455 D64 0.95760 -0.00021 -0.00008 -0.04607 -0.04616 0.91145 D65 3.04544 -0.00012 -0.00008 -0.04405 -0.04413 3.00131 D66 -1.13160 -0.00023 -0.00008 -0.04647 -0.04655 -1.17816 D67 -1.21786 0.00000 -0.00008 -0.02209 -0.02217 -1.24002 D68 0.89952 -0.00013 -0.00009 -0.02547 -0.02555 0.87397 D69 2.98308 -0.00013 -0.00009 -0.02555 -0.02564 2.95744 D70 3.01220 0.00005 -0.00002 -0.01901 -0.01903 2.99316 D71 -1.15361 -0.00008 -0.00004 -0.02239 -0.02242 -1.17603 D72 0.92995 -0.00009 -0.00004 -0.02247 -0.02251 0.90744 D73 0.99021 0.00007 0.00001 -0.01415 -0.01414 0.97607 D74 3.10759 -0.00006 0.00000 -0.01752 -0.01753 3.09006 D75 -1.09204 -0.00007 0.00000 -0.01760 -0.01761 -1.10965 D76 1.01366 0.00025 0.00001 0.02701 0.02702 1.04068 D77 3.09536 0.00022 0.00000 0.02622 0.02622 3.12158 D78 -1.12305 0.00022 -0.00002 0.02506 0.02504 -1.09801 D79 3.10442 0.00011 0.00000 0.02475 0.02475 3.12917 D80 -1.09707 0.00008 0.00000 0.02396 0.02395 -1.07312 D81 0.96770 0.00008 -0.00002 0.02280 0.02278 0.99048 D82 -1.15087 -0.00012 -0.00003 0.01976 0.01974 -1.13113 D83 0.93083 -0.00015 -0.00003 0.01897 0.01894 0.94976 D84 2.99560 -0.00015 -0.00005 0.01781 0.01776 3.01336 Item Value Threshold Converged? Maximum Force 0.004555 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.129068 0.001800 NO RMS Displacement 0.037308 0.001200 NO Predicted change in Energy=-2.127377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007394 0.008841 -0.037692 2 6 0 -0.007717 0.009119 1.501652 3 6 0 1.371895 0.016557 2.122536 4 6 0 2.365394 0.971846 1.500340 5 6 0 2.372049 0.818698 -0.023749 6 6 0 0.997176 0.993136 -0.691048 7 1 0 1.138335 0.637738 -1.717460 8 6 0 0.461247 2.453179 -0.868839 9 6 0 -0.544115 2.442881 -2.029957 10 1 0 -0.994499 3.429765 -2.154204 11 1 0 -0.053769 2.175234 -2.968108 12 1 0 -1.352173 1.730238 -1.855743 13 6 0 1.599944 3.405608 -1.248126 14 1 0 2.279303 3.581145 -0.412068 15 1 0 2.183260 3.012567 -2.084271 16 1 0 1.191561 4.371962 -1.550381 17 6 0 -0.264453 3.031405 0.353115 18 1 0 0.364980 3.070308 1.241910 19 1 0 -0.577940 4.054194 0.132613 20 1 0 -1.164770 2.462860 0.591026 21 1 0 2.714287 -0.196146 -0.250627 22 1 0 3.110808 1.488210 -0.460924 23 1 0 2.083205 1.991165 1.782695 24 1 0 3.344867 0.769078 1.931143 25 8 0 1.654205 -0.681110 3.064893 26 1 0 -0.512865 0.900681 1.881170 27 1 0 -0.544989 -0.855346 1.889582 28 1 0 0.281339 -0.999046 -0.361068 29 1 0 -1.007169 0.176384 -0.404477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539418 0.000000 3 C 2.555094 1.512905 0.000000 4 C 2.975413 2.560957 1.512199 0.000000 5 C 2.499531 2.940332 2.500055 1.531778 0.000000 6 C 1.541226 2.605002 3.001730 2.583536 1.538179 7 H 2.120415 3.474375 3.896921 3.459991 2.103201 8 C 2.621369 3.436944 3.964181 3.381292 2.652710 9 C 3.193405 4.322405 5.177002 4.805433 3.894465 10 H 4.145616 5.102925 5.961570 5.539489 4.763419 11 H 3.644768 4.967185 5.710260 5.221831 4.048955 12 H 2.849024 4.005236 5.117026 5.065447 4.249346 13 C 3.942003 4.656393 4.785294 3.750090 2.964346 14 H 4.250068 4.653188 4.466978 3.236226 2.791148 15 H 4.236182 5.165261 5.227964 4.128819 3.015701 16 H 4.767316 5.457800 5.700210 4.716522 4.043494 17 C 3.059824 3.243342 3.859767 3.531856 3.462549 18 H 3.337338 3.094713 3.333883 2.910668 3.271081 19 H 4.091026 4.308370 4.905524 4.476021 4.381246 20 H 2.791320 2.861618 3.842472 3.938532 3.948457 21 H 2.722981 3.243751 2.734806 2.133498 1.094764 22 H 3.463933 3.970468 3.444394 2.160748 1.088638 23 H 3.398882 2.894727 2.126154 1.094699 2.172866 24 H 3.948797 3.464365 2.120269 1.089070 2.184133 25 O 3.579672 2.383720 1.206016 2.384508 3.507767 26 H 2.179009 1.092745 2.095771 2.904217 3.458059 27 H 2.183193 1.089243 2.118709 3.458391 3.869414 28 H 1.093369 2.137681 2.896387 3.419436 2.790887 29 H 1.091761 2.158752 3.474376 3.954146 3.460728 6 7 8 9 10 6 C 0.000000 7 H 1.095334 0.000000 8 C 1.565425 2.115286 0.000000 9 C 2.504000 2.487335 1.535921 0.000000 10 H 3.470555 3.540501 2.173725 1.091890 0.000000 11 H 2.772515 2.312818 2.179318 1.091879 1.766709 12 H 2.723834 2.723107 2.187490 1.091407 1.762215 13 C 2.548270 2.845077 1.532191 2.476911 2.748216 14 H 2.901632 3.416065 2.187756 3.447448 3.711567 15 H 2.725062 2.620349 2.180715 2.786765 3.205791 16 H 3.491805 3.738339 2.163235 2.638923 2.455849 17 C 2.614675 3.461899 1.534326 2.470547 2.641648 18 H 2.906999 3.908114 2.201222 3.453293 3.675729 19 H 3.539701 4.247417 2.155473 2.697069 2.406858 20 H 2.911669 3.736908 2.185230 2.693542 2.915508 21 H 2.134674 2.308806 3.532322 4.554960 5.525027 22 H 2.183002 2.488541 2.849164 4.090443 4.846688 23 H 2.880091 3.869836 3.142425 4.652222 5.200096 24 H 3.526719 4.265951 4.357908 5.797940 6.526823 25 O 4.164359 4.987623 5.169252 6.367843 7.152195 26 H 2.984138 3.968091 3.304799 4.204317 4.786699 27 H 3.529138 4.251310 4.423543 5.122606 5.909014 28 H 2.142452 2.292009 3.494003 3.913238 4.945450 29 H 2.183256 2.557335 2.748759 2.827299 3.694076 11 12 13 14 15 11 H 0.000000 12 H 1.766700 0.000000 13 C 2.684571 3.448341 0.000000 14 H 3.735392 4.324080 1.091483 0.000000 15 H 2.546879 3.767741 1.092646 1.768832 0.000000 16 H 2.895930 3.680018 1.091776 1.761911 1.765350 17 C 3.436268 2.784820 2.485956 2.712640 3.454345 18 H 4.324438 3.786800 2.799615 2.580937 3.791168 19 H 3.663293 3.154959 2.659001 2.946912 3.691041 20 H 3.739584 2.560963 3.451797 3.757446 4.320729 21 H 4.546458 4.777388 3.899922 3.805679 3.733641 22 H 4.095427 4.682125 2.564919 2.252590 2.412315 23 H 5.212549 5.010801 3.379359 2.717255 4.000837 24 H 6.126228 6.109543 4.483726 3.812320 4.744061 25 O 6.890064 6.250245 5.941914 5.535957 6.359012 26 H 5.034953 3.918816 4.531128 4.498893 5.239645 27 H 5.746552 4.622148 5.709788 5.740790 6.180259 28 H 4.121287 3.514457 4.682581 4.997261 4.762328 29 H 3.387710 2.153988 4.235170 4.732162 4.587426 16 17 18 19 20 16 H 0.000000 17 C 2.745973 0.000000 18 H 3.189738 1.089796 0.000000 19 H 2.462637 1.092241 1.757176 0.000000 20 H 3.712492 1.091062 1.769965 1.756945 0.000000 21 H 4.987551 4.433337 4.291460 5.389899 4.777633 22 H 3.631315 3.799539 3.597534 4.532485 4.509669 23 H 4.191971 2.938928 2.099832 3.749740 3.491692 24 H 5.453303 4.542630 3.827588 5.423570 5.000164 25 O 6.859178 4.981743 4.365605 6.000320 4.893995 26 H 5.170146 2.633752 2.426221 3.606429 2.128346 27 H 6.494128 4.188827 4.081456 5.214557 3.616749 28 H 5.575904 4.129466 4.374492 5.149497 3.870725 29 H 4.873437 3.045771 3.601136 3.938288 2.498767 21 22 23 24 25 21 H 0.000000 22 H 1.743132 0.000000 23 H 3.052374 2.518483 0.000000 24 H 2.467673 2.508768 1.762761 0.000000 25 O 3.514489 4.388510 2.994849 2.499354 0.000000 26 H 4.020211 4.354493 2.817523 3.860300 2.932483 27 H 3.954480 4.937812 3.875752 4.215621 2.499634 28 H 2.564387 3.768596 4.096804 4.214938 3.704464 29 H 3.743218 4.322246 4.198519 4.974598 4.455865 26 27 28 29 26 H 0.000000 27 H 1.756341 0.000000 28 H 3.044234 2.401852 0.000000 29 H 2.448086 2.557495 1.744641 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376885 -1.279228 -0.855814 2 6 0 1.508578 -1.283780 0.187766 3 6 0 2.290032 0.010549 0.241844 4 6 0 1.463745 1.276674 0.211510 5 6 0 0.437895 1.218613 -0.924538 6 6 0 -0.491600 -0.006364 -0.886258 7 1 0 -0.990549 -0.008330 -1.861349 8 6 0 -1.672856 0.015778 0.140728 9 6 0 -2.761970 -0.933536 -0.380506 10 1 0 -3.584383 -1.000868 0.334565 11 1 0 -3.168205 -0.577537 -1.329420 12 1 0 -2.375347 -1.942304 -0.535684 13 6 0 -2.283620 1.417910 0.233469 14 1 0 -1.616244 2.120159 0.736254 15 1 0 -2.513258 1.816362 -0.757680 16 1 0 -3.214373 1.381332 0.802975 17 6 0 -1.309526 -0.446817 1.557821 18 1 0 -0.528784 0.160157 2.015729 19 1 0 -2.193063 -0.374074 2.195834 20 1 0 -0.988923 -1.489648 1.569420 21 1 0 0.993251 1.172809 -1.866870 22 1 0 -0.131924 2.145610 -0.957944 23 1 0 0.960765 1.380478 1.178258 24 1 0 2.142641 2.120940 0.100199 25 8 0 3.493164 0.029713 0.322971 26 1 0 1.104965 -1.433318 1.192170 27 1 0 2.213195 -2.092897 -0.000103 28 1 0 0.840421 -1.386881 -1.840192 29 1 0 -0.240876 -2.168487 -0.716065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0184118 0.7349847 0.6731685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.3739688646 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.52D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009370 0.001665 -0.002874 Ang= 1.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.055831830 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117627 0.000610657 0.000257044 2 6 0.000634203 -0.000017568 -0.000178886 3 6 -0.000534228 0.001291304 0.000961901 4 6 -0.000246285 0.000086569 0.000346866 5 6 -0.000676738 0.000574362 -0.000177055 6 6 -0.000048180 0.000417174 0.000674615 7 1 -0.000111871 0.000312330 -0.000818525 8 6 -0.000263652 -0.000681194 0.000567459 9 6 0.000039335 -0.000519906 -0.000089798 10 1 -0.000008481 0.000305530 -0.000097010 11 1 0.000332190 -0.000219522 -0.000365949 12 1 -0.000409654 0.000094851 -0.000157789 13 6 0.000247574 -0.001171551 0.000211492 14 1 0.000457759 -0.000011599 0.000659202 15 1 0.000283355 -0.000232573 -0.000384950 16 1 -0.000132935 0.000288045 -0.000043415 17 6 -0.000047593 -0.000747341 -0.000043408 18 1 0.000199635 -0.000211720 0.000361143 19 1 -0.000094122 0.000370455 -0.000023140 20 1 -0.000520308 -0.000044092 -0.000184221 21 1 0.000105099 -0.000298561 -0.000383963 22 1 0.000454706 0.000856392 -0.000567581 23 1 -0.000047514 -0.000252140 -0.000140064 24 1 0.000513369 -0.000113649 0.000096015 25 8 0.000267074 -0.000738897 -0.000355911 26 1 0.000009148 0.000683636 0.000129126 27 1 -0.000261261 -0.000384021 0.000053015 28 1 0.000247736 -0.000223063 -0.000382536 29 1 -0.000270734 -0.000023909 0.000076324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291304 RMS 0.000419644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678446 RMS 0.000401712 Search for a local minimum. Step number 5 out of a maximum of 174 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 3 2 4 5 DE= 2.49D-05 DEPred=-2.13D-04 R=-1.17D-01 Trust test=-1.17D-01 RLast= 2.30D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00209 0.00230 0.00230 0.00430 0.00474 Eigenvalues --- 0.00561 0.00777 0.00890 0.02026 0.02828 Eigenvalues --- 0.03682 0.03723 0.04006 0.04218 0.04553 Eigenvalues --- 0.04874 0.05045 0.05140 0.05257 0.05283 Eigenvalues --- 0.05364 0.05465 0.05513 0.05551 0.05569 Eigenvalues --- 0.05754 0.05802 0.06469 0.07950 0.08633 Eigenvalues --- 0.08729 0.08886 0.09162 0.09665 0.10027 Eigenvalues --- 0.12444 0.14610 0.14804 0.15136 0.15438 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16027 0.16151 0.17577 0.19887 Eigenvalues --- 0.23873 0.24980 0.26921 0.27304 0.27347 Eigenvalues --- 0.27890 0.28096 0.28331 0.29279 0.29833 Eigenvalues --- 0.30178 0.30687 0.31692 0.31846 0.31881 Eigenvalues --- 0.31972 0.32022 0.32138 0.32172 0.32175 Eigenvalues --- 0.32178 0.32186 0.32219 0.32241 0.32293 Eigenvalues --- 0.32341 0.32457 0.32606 0.32892 0.35582 Eigenvalues --- 0.99687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.88173063D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48901 0.51099 Iteration 1 RMS(Cart)= 0.05367699 RMS(Int)= 0.00068679 Iteration 2 RMS(Cart)= 0.00115088 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 0.00053 -0.00030 0.00064 0.00033 2.90941 R2 2.91250 -0.00047 -0.00462 0.00689 0.00226 2.91476 R3 2.06617 0.00038 0.00014 0.00023 0.00037 2.06654 R4 2.06313 0.00023 0.00006 0.00016 0.00023 2.06336 R5 2.85898 0.00018 -0.00144 0.00282 0.00138 2.86035 R6 2.06499 0.00060 0.00026 0.00077 0.00103 2.06602 R7 2.05837 0.00045 -0.00014 0.00084 0.00070 2.05907 R8 2.85764 -0.00002 -0.00153 0.00302 0.00150 2.85914 R9 2.27904 0.00021 0.00020 -0.00031 -0.00011 2.27893 R10 2.89464 0.00039 0.00107 -0.00095 0.00012 2.89477 R11 2.06868 -0.00026 -0.00029 0.00028 -0.00001 2.06867 R12 2.05804 0.00052 -0.00001 0.00072 0.00071 2.05875 R13 2.90674 -0.00057 -0.00286 0.00420 0.00134 2.90807 R14 2.06880 0.00039 0.00023 0.00011 0.00033 2.06913 R15 2.05723 0.00106 0.00054 0.00045 0.00099 2.05822 R16 2.06988 0.00065 0.00146 -0.00185 -0.00039 2.06949 R17 2.95822 -0.00268 -0.01081 0.01422 0.00340 2.96163 R18 2.90247 0.00057 -0.00310 0.00681 0.00371 2.90618 R19 2.89542 -0.00017 -0.00224 0.00390 0.00166 2.89708 R20 2.89946 0.00006 -0.00156 0.00295 0.00139 2.90085 R21 2.06337 0.00029 -0.00046 0.00121 0.00075 2.06412 R22 2.06335 0.00052 0.00014 0.00042 0.00057 2.06392 R23 2.06246 0.00022 0.00046 -0.00056 -0.00010 2.06236 R24 2.06260 0.00079 0.00061 -0.00003 0.00058 2.06319 R25 2.06480 0.00054 0.00007 0.00058 0.00065 2.06545 R26 2.06316 0.00031 -0.00056 0.00143 0.00087 2.06403 R27 2.05942 0.00040 0.00045 -0.00002 0.00043 2.05985 R28 2.06404 0.00038 -0.00012 0.00070 0.00058 2.06462 R29 2.06181 0.00041 0.00021 0.00036 0.00056 2.06237 A1 2.01539 -0.00047 0.00099 -0.00522 -0.00423 2.01116 A2 1.87378 0.00035 0.00063 0.00193 0.00258 1.87636 A3 1.90370 0.00003 0.00282 -0.00634 -0.00352 1.90018 A4 1.87804 -0.00014 -0.00292 0.00602 0.00311 1.88115 A5 1.93517 0.00032 -0.00005 0.00038 0.00032 1.93550 A6 1.84932 -0.00006 -0.00187 0.00439 0.00253 1.85185 A7 1.98386 0.00037 0.00222 -0.00382 -0.00159 1.98227 A8 1.93048 0.00007 0.00296 -0.00611 -0.00315 1.92733 A9 1.93995 -0.00035 -0.00232 0.00374 0.00141 1.94136 A10 1.84939 -0.00029 -0.00070 0.00050 -0.00019 1.84920 A11 1.88340 0.00002 0.00101 -0.00147 -0.00047 1.88293 A12 1.87110 0.00017 -0.00348 0.00779 0.00431 1.87541 A13 2.01901 -0.00027 -0.00054 0.00111 0.00058 2.01959 A14 2.13092 0.00010 0.00049 -0.00093 -0.00051 2.13041 A15 2.13312 0.00017 0.00011 0.00002 0.00006 2.13318 A16 1.92739 -0.00001 0.00463 -0.00741 -0.00274 1.92465 A17 1.88887 -0.00017 -0.00217 0.00256 0.00040 1.88927 A18 1.88652 0.00023 0.00077 -0.00060 0.00015 1.88667 A19 1.92928 -0.00001 0.00095 -0.00266 -0.00172 1.92756 A20 1.95095 -0.00010 -0.00132 0.00203 0.00072 1.95166 A21 1.87882 0.00007 -0.00314 0.00649 0.00336 1.88217 A22 2.00031 0.00013 0.00216 -0.00372 -0.00153 1.99878 A23 1.87574 0.00019 0.00118 -0.00005 0.00112 1.87686 A24 1.91880 0.00005 0.00099 -0.00239 -0.00141 1.91739 A25 1.86988 -0.00026 -0.00166 0.00274 0.00109 1.87097 A26 1.94185 -0.00016 0.00040 -0.00251 -0.00213 1.93973 A27 1.84911 0.00004 -0.00363 0.00712 0.00350 1.85261 A28 1.89409 0.00056 0.00160 -0.00118 0.00043 1.89452 A29 1.84709 0.00026 0.00130 0.00351 0.00482 1.85190 A30 2.00858 0.00018 -0.00004 -0.00334 -0.00340 2.00519 A31 1.82817 0.00003 -0.00071 0.00279 0.00208 1.83025 A32 2.04997 -0.00089 -0.00246 -0.00076 -0.00323 2.04674 A33 1.81349 -0.00008 0.00054 0.00036 0.00092 1.81441 A34 1.87937 0.00046 0.00169 -0.00130 0.00038 1.87975 A35 1.93205 -0.00125 -0.00204 -0.00244 -0.00448 1.92758 A36 2.00751 0.00014 -0.00280 0.00170 -0.00110 2.00641 A37 1.87915 0.00027 0.00118 0.00011 0.00129 1.88044 A38 1.87025 -0.00029 0.00106 0.00130 0.00236 1.87261 A39 1.89062 0.00072 0.00123 0.00066 0.00190 1.89252 A40 1.92832 -0.00011 -0.00060 0.00053 -0.00007 1.92826 A41 1.93609 -0.00027 0.00151 -0.00358 -0.00207 1.93402 A42 1.94801 0.00055 0.00184 -0.00174 0.00010 1.94812 A43 1.88496 0.00008 -0.00129 0.00221 0.00092 1.88588 A44 1.87857 -0.00019 -0.00080 0.00119 0.00039 1.87896 A45 1.88555 -0.00007 -0.00083 0.00167 0.00084 1.88640 A46 1.95296 -0.00019 0.00042 -0.00150 -0.00108 1.95187 A47 1.94183 -0.00002 0.00113 -0.00214 -0.00101 1.94082 A48 1.91850 0.00004 0.00037 -0.00057 -0.00020 1.91830 A49 1.88782 0.00006 0.00050 -0.00102 -0.00052 1.88729 A50 1.87814 0.00008 -0.00182 0.00379 0.00197 1.88011 A51 1.88202 0.00004 -0.00073 0.00175 0.00101 1.88304 A52 1.97121 -0.00002 -0.00118 0.00169 0.00051 1.97172 A53 1.90484 0.00007 0.00377 -0.00648 -0.00270 1.90214 A54 1.94719 -0.00012 0.00028 -0.00104 -0.00076 1.94643 A55 1.87233 0.00005 -0.00112 0.00284 0.00172 1.87405 A56 1.89374 0.00011 -0.00027 0.00039 0.00013 1.89387 A57 1.87040 -0.00008 -0.00160 0.00286 0.00126 1.87167 D1 -0.78067 0.00014 0.00062 -0.00700 -0.00638 -0.78704 D2 1.29718 0.00007 0.00336 -0.01328 -0.00992 1.28726 D3 -2.90959 0.00010 -0.00056 -0.00511 -0.00567 -2.91526 D4 1.31363 -0.00008 -0.00201 -0.00121 -0.00323 1.31040 D5 -2.89172 -0.00015 0.00073 -0.00749 -0.00677 -2.89848 D6 -0.81530 -0.00012 -0.00319 0.00068 -0.00252 -0.81782 D7 -2.97314 0.00004 -0.00245 0.00177 -0.00069 -2.97383 D8 -0.89530 -0.00003 0.00029 -0.00451 -0.00423 -0.89953 D9 1.18112 0.00000 -0.00364 0.00366 0.00002 1.18113 D10 0.85514 -0.00033 -0.00169 0.00804 0.00635 0.86149 D11 2.80929 0.00007 -0.00116 0.01238 0.01122 2.82051 D12 -1.48227 0.00023 0.00031 0.01333 0.01365 -1.46862 D13 -1.23683 -0.00037 -0.00100 0.00450 0.00350 -1.23333 D14 0.71732 0.00003 -0.00047 0.00884 0.00837 0.72569 D15 2.70895 0.00019 0.00100 0.00979 0.01079 2.71974 D16 3.03137 -0.00040 0.00292 -0.00441 -0.00149 3.02988 D17 -1.29767 0.00000 0.00344 -0.00007 0.00338 -1.29429 D18 0.69396 0.00017 0.00492 0.00088 0.00580 0.69977 D19 0.77149 0.00016 -0.00584 0.01269 0.00686 0.77834 D20 -2.38768 0.00045 0.00090 0.02582 0.02672 -2.36096 D21 -1.35211 0.00004 -0.01043 0.02230 0.01188 -1.34023 D22 1.77191 0.00033 -0.00368 0.03543 0.03175 1.80366 D23 2.93147 -0.00002 -0.00656 0.01380 0.00724 2.93871 D24 -0.22770 0.00027 0.00018 0.02693 0.02711 -0.20059 D25 -0.85195 0.00016 0.00994 -0.01378 -0.00384 -0.85579 D26 1.26199 0.00003 0.01256 -0.01994 -0.00737 1.25462 D27 -2.99109 0.00014 0.00814 -0.01127 -0.00312 -2.99421 D28 2.30724 -0.00014 0.00318 -0.02691 -0.02374 2.28350 D29 -1.86201 -0.00026 0.00581 -0.03307 -0.02726 -1.88927 D30 0.16810 -0.00015 0.00139 -0.02440 -0.02302 0.14508 D31 0.96880 -0.00027 -0.00986 0.01176 0.00193 0.97073 D32 -1.10713 -0.00016 -0.00991 0.01062 0.00072 -1.10641 D33 -3.11201 -0.00035 -0.00678 0.00346 -0.00330 -3.11531 D34 -1.12093 -0.00005 -0.01077 0.01506 0.00429 -1.11664 D35 3.08632 0.00006 -0.01083 0.01391 0.00308 3.08940 D36 1.08144 -0.00012 -0.00769 0.00676 -0.00094 1.08050 D37 3.06976 -0.00006 -0.00659 0.00731 0.00074 3.07049 D38 0.99382 0.00005 -0.00664 0.00617 -0.00047 0.99335 D39 -1.01106 -0.00013 -0.00351 -0.00099 -0.00449 -1.01555 D40 -0.96197 0.00017 0.00688 -0.01214 -0.00526 -0.96723 D41 -2.92871 -0.00038 0.00505 -0.01695 -0.01191 -2.94062 D42 1.35376 0.00017 0.00615 -0.01893 -0.01278 1.34098 D43 1.11725 0.00031 0.00851 -0.01255 -0.00403 1.11322 D44 -0.84949 -0.00024 0.00668 -0.01736 -0.01068 -0.86017 D45 -2.85020 0.00031 0.00778 -0.01934 -0.01155 -2.86176 D46 3.13084 0.00013 0.00343 -0.00378 -0.00034 3.13050 D47 1.16410 -0.00042 0.00160 -0.00859 -0.00699 1.15710 D48 -0.83662 0.00013 0.00271 -0.01057 -0.00786 -0.84448 D49 -1.29748 -0.00066 -0.02451 -0.05138 -0.07588 -1.37336 D50 2.93584 -0.00055 -0.02580 -0.04938 -0.07518 2.86066 D51 0.78595 -0.00061 -0.02372 -0.04959 -0.07330 0.71265 D52 2.72238 -0.00078 -0.02438 -0.04524 -0.06962 2.65275 D53 0.67251 -0.00068 -0.02566 -0.04324 -0.06892 0.60359 D54 -1.47737 -0.00073 -0.02358 -0.04345 -0.06704 -1.54442 D55 0.71357 -0.00030 -0.02261 -0.04855 -0.07116 0.64241 D56 -1.33629 -0.00020 -0.02390 -0.04656 -0.07046 -1.40675 D57 2.79701 -0.00025 -0.02182 -0.04677 -0.06858 2.72843 D58 3.08028 0.00061 0.02185 -0.02651 -0.00466 3.07562 D59 -1.11304 0.00046 0.02081 -0.02571 -0.00489 -1.11794 D60 0.99067 0.00056 0.02205 -0.02723 -0.00517 0.98550 D61 -1.11903 -0.00048 0.02101 -0.03004 -0.00904 -1.12807 D62 0.97083 -0.00062 0.01997 -0.02924 -0.00927 0.96156 D63 3.07455 -0.00053 0.02121 -0.03076 -0.00956 3.06499 D64 0.91145 0.00034 0.02359 -0.02855 -0.00497 0.90648 D65 3.00131 0.00020 0.02255 -0.02775 -0.00520 2.99611 D66 -1.17816 0.00030 0.02379 -0.02927 -0.00548 -1.18364 D67 -1.24002 0.00011 0.01133 -0.01744 -0.00611 -1.24614 D68 0.87397 0.00004 0.01306 -0.02130 -0.00824 0.86572 D69 2.95744 0.00010 0.01310 -0.02086 -0.00776 2.94968 D70 2.99316 0.00010 0.00973 -0.01458 -0.00485 2.98831 D71 -1.17603 0.00003 0.01146 -0.01844 -0.00698 -1.18301 D72 0.90744 0.00009 0.01150 -0.01800 -0.00650 0.90094 D73 0.97607 -0.00007 0.00723 -0.01650 -0.00927 0.96680 D74 3.09006 -0.00014 0.00896 -0.02036 -0.01140 3.07866 D75 -1.10965 -0.00008 0.00900 -0.01991 -0.01091 -1.12057 D76 1.04068 -0.00063 -0.01381 0.00019 -0.01362 1.02707 D77 3.12158 -0.00054 -0.01340 0.00043 -0.01297 3.10861 D78 -1.09801 -0.00067 -0.01280 -0.00078 -0.01358 -1.11159 D79 3.12917 -0.00018 -0.01265 0.00052 -0.01213 3.11704 D80 -1.07312 -0.00008 -0.01224 0.00076 -0.01148 -1.08460 D81 0.99048 -0.00021 -0.01164 -0.00046 -0.01210 0.97838 D82 -1.13113 0.00035 -0.01008 0.00166 -0.00843 -1.13956 D83 0.94976 0.00044 -0.00968 0.00190 -0.00778 0.94198 D84 3.01336 0.00032 -0.00908 0.00068 -0.00839 3.00497 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.190350 0.001800 NO RMS Displacement 0.053703 0.001200 NO Predicted change in Energy=-2.111167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009185 0.011546 -0.006237 2 6 0 0.011389 0.041008 1.532937 3 6 0 1.406608 0.041852 2.119834 4 6 0 2.395174 0.979059 1.461412 5 6 0 2.364128 0.800130 -0.059629 6 6 0 0.974297 0.979357 -0.695569 7 1 0 1.086692 0.617496 -1.723054 8 6 0 0.446487 2.445087 -0.866595 9 6 0 -0.511398 2.459774 -2.069645 10 1 0 -0.959141 3.448823 -2.189627 11 1 0 0.020024 2.214690 -2.991805 12 1 0 -1.323681 1.741524 -1.945660 13 6 0 1.605420 3.398301 -1.180540 14 1 0 2.246438 3.558291 -0.311339 15 1 0 2.225246 3.012525 -1.993940 16 1 0 1.214388 4.370459 -1.488732 17 6 0 -0.325761 3.000197 0.338355 18 1 0 0.264358 3.008271 1.254786 19 1 0 -0.617292 4.032092 0.128920 20 1 0 -1.241930 2.436029 0.521159 21 1 0 2.690902 -0.221768 -0.278340 22 1 0 3.096691 1.458455 -0.524641 23 1 0 2.126445 2.005390 1.731192 24 1 0 3.382543 0.773310 1.873314 25 8 0 1.709849 -0.661870 3.051047 26 1 0 -0.471072 0.949336 1.903690 27 1 0 -0.527010 -0.809000 1.951109 28 1 0 0.247349 -1.004366 -0.319286 29 1 0 -1.031170 0.185154 -0.349180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539593 0.000000 3 C 2.554519 1.513634 0.000000 4 C 2.978426 2.562711 1.512990 0.000000 5 C 2.501465 2.940733 2.498378 1.531844 0.000000 6 C 1.542425 2.602677 2.998717 2.582917 1.538886 7 H 2.124990 3.477080 3.898910 3.461745 2.105274 8 C 2.621064 3.424421 3.951725 3.371385 2.652249 9 C 3.240940 4.370621 5.203540 4.807187 3.881138 10 H 4.181445 5.139320 5.981277 5.539066 4.753586 11 H 3.710568 5.019786 5.724744 5.196082 4.011665 12 H 2.912403 4.095705 5.183783 5.100920 4.247737 13 C 3.931419 4.601664 4.711449 3.668291 2.929603 14 H 4.214300 4.557201 4.356749 3.133243 2.772123 15 H 4.236688 5.115656 5.139865 4.012894 2.942030 16 H 4.763932 5.414964 5.638753 4.647494 4.013912 17 C 3.025062 3.208971 3.863493 3.570679 3.497741 18 H 3.262724 2.990989 3.294342 2.949708 3.318525 19 H 4.068520 4.277295 4.897135 4.491270 4.401136 20 H 2.770546 2.886282 3.911853 4.029313 4.002141 21 H 2.723774 3.244930 2.733157 2.134520 1.094939 22 H 3.465365 3.970123 3.443312 2.160175 1.089164 23 H 3.399263 2.893366 2.127132 1.094693 2.171678 24 H 3.951812 3.466526 2.121349 1.089446 2.184985 25 O 3.571492 2.384002 1.205959 2.385216 3.498833 26 H 2.177294 1.093291 2.096647 2.900321 3.451846 27 H 2.184637 1.089612 2.119268 3.460653 3.871827 28 H 1.093566 2.139910 2.896164 3.423159 2.793632 29 H 1.091880 2.156402 3.472654 3.955801 3.462670 6 7 8 9 10 6 C 0.000000 7 H 1.095126 0.000000 8 C 1.567227 2.117421 0.000000 9 C 2.507391 2.463332 1.537884 0.000000 10 H 3.473997 3.524136 2.175705 1.092285 0.000000 11 H 2.776578 2.301856 2.179787 1.092179 1.767862 12 H 2.724763 2.668874 2.189264 1.091356 1.762747 13 C 2.546528 2.880326 1.533071 2.480375 2.756408 14 H 2.901185 3.462113 2.188003 3.450223 3.716946 15 H 2.717428 2.665680 2.181027 2.792935 3.220089 16 H 3.490892 3.762439 2.164205 2.639416 2.462701 17 C 2.615903 3.452781 1.535063 2.474870 2.644452 18 H 2.902481 3.906350 2.202409 3.457526 3.681714 19 H 3.540075 4.241796 2.154359 2.705011 2.415104 20 H 2.917873 3.710260 2.185565 2.691933 2.907591 21 H 2.136238 2.316258 3.534906 4.544686 5.518068 22 H 2.182500 2.486665 2.848501 4.050677 4.814927 23 H 2.875649 3.865119 3.124754 4.648767 5.193954 24 H 3.527218 4.269552 4.349984 5.792570 6.520436 25 O 4.155935 4.981681 5.157246 6.395317 7.175373 26 H 2.974246 3.961062 3.279277 4.250933 4.820880 27 H 3.529454 4.258919 4.413188 5.181851 5.954954 28 H 2.145973 2.303366 3.498275 3.954709 4.978422 29 H 2.184638 2.561208 2.749270 2.898976 3.747529 11 12 13 14 15 11 H 0.000000 12 H 1.767441 0.000000 13 C 2.682367 3.451080 0.000000 14 H 3.734578 4.326361 1.091793 0.000000 15 H 2.548583 3.769968 1.092990 1.769027 0.000000 16 H 2.886706 3.682645 1.092236 1.763802 1.766651 17 C 3.438975 2.792280 2.488974 2.711047 3.456499 18 H 4.327009 3.790696 2.807380 2.585326 3.794644 19 H 3.667158 3.170106 2.656468 2.935858 3.691351 20 H 3.739309 2.564024 3.453860 3.757823 4.321965 21 H 4.520267 4.769838 3.885504 3.806243 3.690633 22 H 4.015553 4.651786 2.533199 2.275465 2.309414 23 H 5.175665 5.048983 3.269534 2.568624 3.860141 24 H 6.087158 6.137634 4.401678 3.717467 4.616176 25 O 6.902620 6.320261 5.865341 5.422483 6.262484 26 H 5.080173 4.021442 4.452159 4.370110 5.168984 27 H 5.820167 4.724898 5.661790 5.646584 6.143482 28 H 4.190031 3.557126 4.687174 4.981392 4.780372 29 H 3.493923 2.248689 4.238760 4.703424 4.615573 16 17 18 19 20 16 H 0.000000 17 C 2.754618 0.000000 18 H 3.207024 1.090024 0.000000 19 H 2.467051 1.092548 1.758718 0.000000 20 H 3.716878 1.091361 1.770473 1.758250 0.000000 21 H 4.973298 4.456639 4.321082 5.404196 4.813548 22 H 3.598931 3.851612 3.686516 4.565569 4.568696 23 H 4.097964 2.990477 2.167971 3.768672 3.604937 24 H 5.379938 4.589842 3.885962 5.446214 5.096931 25 O 6.795543 4.991307 4.334274 5.998974 4.970946 26 H 5.104251 2.584070 2.280602 3.560137 2.171604 27 H 6.456916 4.141432 3.960137 5.173461 3.617468 28 H 5.584937 4.098473 4.310366 5.129757 3.841955 29 H 4.884454 2.982411 3.495868 3.898565 2.422467 21 22 23 24 25 21 H 0.000000 22 H 1.745989 0.000000 23 H 3.052387 2.515810 0.000000 24 H 2.469446 2.510244 1.765220 0.000000 25 O 3.498710 4.382312 3.004970 2.498940 0.000000 26 H 4.016319 4.345679 2.809288 3.857753 2.944288 27 H 3.958566 4.939828 3.874271 4.218336 2.497009 28 H 2.566143 3.771791 4.098060 4.218658 3.689900 29 H 3.744920 4.323346 4.196634 4.976572 4.448840 26 27 28 29 26 H 0.000000 27 H 1.759864 0.000000 28 H 3.045440 2.406760 0.000000 29 H 2.443994 2.556139 1.746557 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377804 -1.280351 -0.863001 2 6 0 1.499663 -1.285631 0.191395 3 6 0 2.281821 0.008944 0.249657 4 6 0 1.456417 1.276572 0.218553 5 6 0 0.439028 1.219591 -0.925221 6 6 0 -0.490861 -0.006134 -0.892408 7 1 0 -0.993568 -0.003537 -1.865331 8 6 0 -1.668424 0.013369 0.141596 9 6 0 -2.805089 -0.852005 -0.427798 10 1 0 -3.626028 -0.924573 0.289056 11 1 0 -3.198275 -0.418435 -1.349903 12 1 0 -2.466941 -1.866108 -0.647591 13 6 0 -2.207088 1.438440 0.312822 14 1 0 -1.505626 2.075219 0.855477 15 1 0 -2.409674 1.903417 -0.655363 16 1 0 -3.142024 1.417396 0.877119 17 6 0 -1.321461 -0.544359 1.529031 18 1 0 -0.502669 -0.009236 2.010047 19 1 0 -2.196071 -0.453589 2.177475 20 1 0 -1.062596 -1.603509 1.481512 21 1 0 1.000439 1.175016 -1.864221 22 1 0 -0.133049 2.145836 -0.958024 23 1 0 0.944445 1.375932 1.181031 24 1 0 2.136791 2.120956 0.113673 25 8 0 3.485914 0.027073 0.314222 26 1 0 1.082564 -1.429938 1.191640 27 1 0 2.206074 -2.095583 0.011909 28 1 0 0.848273 -1.386535 -1.844464 29 1 0 -0.240236 -2.169926 -0.725578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0145131 0.7381994 0.6758245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.7436932255 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.012940 -0.000206 0.004216 Ang= -1.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.055947970 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408674 0.000953553 -0.000189097 2 6 0.000843401 0.000707627 0.000597438 3 6 -0.000022574 -0.000431653 -0.000654977 4 6 -0.001052597 0.000026500 0.000823756 5 6 -0.000912290 0.000500245 -0.000289123 6 6 -0.000781932 0.000112839 0.001528206 7 1 0.000006071 -0.000179590 -0.000501611 8 6 0.000769074 -0.000834017 -0.000046160 9 6 0.000960297 -0.000034148 0.001054117 10 1 0.000067051 0.000089019 -0.000031951 11 1 -0.000028923 -0.000148266 -0.000239716 12 1 -0.000364651 -0.000527440 0.000126081 13 6 -0.000653639 -0.000631406 -0.000247092 14 1 0.000277960 -0.000027073 0.000343473 15 1 -0.000138008 0.000280681 -0.000328549 16 1 0.000074519 0.000130282 0.000123462 17 6 0.000487248 -0.000243460 -0.001084379 18 1 0.000432808 0.000128984 0.000276106 19 1 -0.000165714 0.000210019 0.000204576 20 1 -0.000391587 -0.000067364 0.000124265 21 1 0.000127190 -0.000106649 -0.000414867 22 1 0.000377190 0.000099448 -0.000267417 23 1 -0.000115008 0.000337619 -0.000117178 24 1 0.000234086 0.000104126 0.000024859 25 8 0.000178938 -0.000162628 0.000215342 26 1 -0.000268907 -0.000257220 -0.000002359 27 1 -0.000160301 -0.000079187 -0.000074069 28 1 0.000198422 -0.000043826 -0.000354911 29 1 -0.000386798 0.000092985 -0.000598225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528206 RMS 0.000458619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039630 RMS 0.000321839 Search for a local minimum. Step number 6 out of a maximum of 174 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 3 2 4 5 6 DE= -1.16D-04 DEPred=-2.11D-04 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.1213D-01 6.9923D-01 Trust test= 5.50D-01 RLast= 2.33D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 -1 1 0 Eigenvalues --- 0.00213 0.00230 0.00277 0.00433 0.00490 Eigenvalues --- 0.00619 0.00773 0.01066 0.02139 0.02662 Eigenvalues --- 0.03739 0.03759 0.04012 0.04265 0.04563 Eigenvalues --- 0.04882 0.05045 0.05140 0.05270 0.05310 Eigenvalues --- 0.05365 0.05459 0.05523 0.05568 0.05611 Eigenvalues --- 0.05756 0.05860 0.06527 0.07930 0.08594 Eigenvalues --- 0.08705 0.08949 0.09108 0.09614 0.10133 Eigenvalues --- 0.12370 0.14637 0.14833 0.15400 0.15548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16018 0.16051 0.16315 0.17499 0.19895 Eigenvalues --- 0.24255 0.25014 0.27055 0.27337 0.27857 Eigenvalues --- 0.27949 0.28169 0.28461 0.29393 0.29818 Eigenvalues --- 0.30333 0.31639 0.31663 0.31846 0.31894 Eigenvalues --- 0.31974 0.32046 0.32161 0.32171 0.32175 Eigenvalues --- 0.32180 0.32191 0.32222 0.32292 0.32309 Eigenvalues --- 0.32373 0.32424 0.32593 0.33583 0.35739 Eigenvalues --- 0.99708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.24098746D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49074 0.28630 0.22296 Iteration 1 RMS(Cart)= 0.02319602 RMS(Int)= 0.00017972 Iteration 2 RMS(Cart)= 0.00025358 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90941 0.00019 -0.00030 0.00107 0.00077 2.91018 R2 2.91476 -0.00136 -0.00317 0.00161 -0.00156 2.91320 R3 2.06654 0.00019 -0.00013 0.00065 0.00052 2.06706 R4 2.06336 0.00057 -0.00009 0.00107 0.00098 2.06433 R5 2.86035 -0.00036 -0.00133 0.00055 -0.00078 2.85958 R6 2.06602 -0.00009 -0.00041 0.00054 0.00013 2.06615 R7 2.05907 0.00011 -0.00042 0.00088 0.00046 2.05953 R8 2.85914 -0.00010 -0.00143 0.00062 -0.00080 2.85834 R9 2.27893 0.00031 0.00014 0.00005 0.00019 2.27912 R10 2.89477 0.00062 0.00040 0.00056 0.00096 2.89573 R11 2.06867 0.00031 -0.00012 0.00050 0.00038 2.06905 R12 2.05875 0.00020 -0.00037 0.00098 0.00061 2.05937 R13 2.90807 -0.00108 -0.00193 0.00032 -0.00161 2.90646 R14 2.06913 0.00022 -0.00007 0.00065 0.00058 2.06971 R15 2.05822 0.00042 -0.00027 0.00140 0.00113 2.05935 R16 2.06949 0.00053 0.00084 0.00030 0.00114 2.07062 R17 2.96163 -0.00204 -0.00645 0.00187 -0.00458 2.95705 R18 2.90618 -0.00112 -0.00324 0.00171 -0.00153 2.90465 R19 2.89708 -0.00045 -0.00182 0.00105 -0.00077 2.89631 R20 2.90085 -0.00055 -0.00139 0.00058 -0.00081 2.90004 R21 2.06412 0.00006 -0.00058 0.00088 0.00030 2.06442 R22 2.06392 0.00022 -0.00023 0.00084 0.00062 2.06454 R23 2.06236 0.00063 0.00025 0.00079 0.00104 2.06341 R24 2.06319 0.00044 -0.00003 0.00104 0.00101 2.06420 R25 2.06545 0.00007 -0.00030 0.00072 0.00042 2.06587 R26 2.06403 0.00005 -0.00069 0.00098 0.00030 2.06432 R27 2.05985 0.00047 -0.00002 0.00087 0.00085 2.06069 R28 2.06462 0.00021 -0.00035 0.00089 0.00054 2.06516 R29 2.06237 0.00038 -0.00020 0.00094 0.00074 2.06312 A1 2.01116 0.00010 0.00259 -0.00044 0.00214 2.01329 A2 1.87636 0.00027 -0.00103 0.00087 -0.00017 1.87619 A3 1.90018 0.00017 0.00302 -0.00113 0.00192 1.90210 A4 1.88115 -0.00041 -0.00286 -0.00010 -0.00294 1.87820 A5 1.93550 -0.00012 -0.00019 -0.00027 -0.00043 1.93506 A6 1.85185 -0.00001 -0.00210 0.00127 -0.00083 1.85102 A7 1.98227 -0.00001 0.00178 -0.00204 -0.00027 1.98200 A8 1.92733 0.00001 0.00290 -0.00212 0.00078 1.92811 A9 1.94136 -0.00015 -0.00173 0.00047 -0.00126 1.94011 A10 1.84920 0.00004 -0.00021 0.00132 0.00114 1.85034 A11 1.88293 0.00020 0.00068 -0.00032 0.00036 1.88329 A12 1.87541 -0.00009 -0.00371 0.00304 -0.00068 1.87473 A13 2.01959 -0.00032 -0.00053 -0.00115 -0.00166 2.01793 A14 2.13041 0.00027 0.00047 0.00053 0.00102 2.13143 A15 2.13318 0.00005 0.00002 0.00060 0.00063 2.13382 A16 1.92465 -0.00002 0.00341 -0.00437 -0.00095 1.92370 A17 1.88927 0.00016 -0.00115 0.00184 0.00071 1.88998 A18 1.88667 0.00002 0.00026 0.00049 0.00075 1.88742 A19 1.92756 0.00003 0.00129 -0.00138 -0.00009 1.92747 A20 1.95166 -0.00020 -0.00094 0.00042 -0.00051 1.95116 A21 1.88217 0.00002 -0.00308 0.00324 0.00017 1.88234 A22 1.99878 -0.00035 0.00172 -0.00234 -0.00061 1.99816 A23 1.87686 0.00018 -0.00005 0.00170 0.00164 1.87850 A24 1.91739 0.00028 0.00115 -0.00058 0.00058 1.91798 A25 1.87097 0.00003 -0.00128 0.00097 -0.00030 1.87067 A26 1.93973 0.00005 0.00126 -0.00154 -0.00028 1.93945 A27 1.85261 -0.00018 -0.00337 0.00234 -0.00103 1.85158 A28 1.89452 0.00054 0.00048 0.00347 0.00396 1.89847 A29 1.85190 -0.00033 -0.00188 0.00050 -0.00139 1.85052 A30 2.00519 0.00023 0.00171 -0.00019 0.00153 2.00671 A31 1.83025 0.00020 -0.00137 0.00166 0.00029 1.83054 A32 2.04674 -0.00075 0.00057 -0.00337 -0.00280 2.04395 A33 1.81441 0.00010 -0.00023 -0.00186 -0.00210 1.81231 A34 1.87975 -0.00040 0.00054 -0.00194 -0.00139 1.87836 A35 1.92758 0.00022 0.00139 -0.00260 -0.00121 1.92636 A36 2.00641 0.00007 -0.00066 0.00127 0.00061 2.00702 A37 1.88044 0.00017 -0.00014 0.00108 0.00094 1.88138 A38 1.87261 0.00020 -0.00074 0.00155 0.00081 1.87342 A39 1.89252 -0.00025 -0.00043 0.00076 0.00034 1.89285 A40 1.92826 -0.00004 -0.00023 0.00018 -0.00005 1.92820 A41 1.93402 0.00021 0.00171 -0.00135 0.00037 1.93439 A42 1.94812 -0.00020 0.00075 -0.00082 -0.00007 1.94805 A43 1.88588 -0.00005 -0.00103 0.00092 -0.00011 1.88577 A44 1.87896 0.00014 -0.00055 0.00086 0.00031 1.87927 A45 1.88640 -0.00007 -0.00079 0.00033 -0.00045 1.88594 A46 1.95187 -0.00008 0.00073 -0.00100 -0.00027 1.95161 A47 1.94082 0.00017 0.00101 -0.00044 0.00057 1.94139 A48 1.91830 0.00009 0.00026 -0.00005 0.00021 1.91852 A49 1.88729 0.00005 0.00048 0.00006 0.00054 1.88784 A50 1.88011 -0.00005 -0.00180 0.00143 -0.00037 1.87975 A51 1.88304 -0.00019 -0.00084 0.00010 -0.00073 1.88230 A52 1.97172 -0.00033 -0.00077 -0.00011 -0.00089 1.97083 A53 1.90214 0.00036 0.00302 -0.00200 0.00103 1.90317 A54 1.94643 0.00023 0.00051 0.00022 0.00073 1.94716 A55 1.87405 -0.00012 -0.00136 0.00062 -0.00074 1.87331 A56 1.89387 0.00008 -0.00018 0.00076 0.00058 1.89445 A57 1.87167 -0.00024 -0.00134 0.00056 -0.00077 1.87089 D1 -0.78704 0.00025 0.00352 0.00252 0.00604 -0.78101 D2 1.28726 0.00030 0.00652 0.00136 0.00786 1.29512 D3 -2.91526 0.00011 0.00264 0.00408 0.00671 -2.90855 D4 1.31040 -0.00001 0.00076 0.00276 0.00352 1.31393 D5 -2.89848 0.00004 0.00376 0.00160 0.00535 -2.89313 D6 -0.81782 -0.00016 -0.00011 0.00431 0.00420 -0.81362 D7 -2.97383 0.00020 -0.00072 0.00414 0.00343 -2.97040 D8 -0.89953 0.00024 0.00228 0.00297 0.00525 -0.89428 D9 1.18113 0.00005 -0.00160 0.00569 0.00410 1.18523 D10 0.86149 -0.00017 -0.00397 -0.00641 -0.01039 0.85110 D11 2.82051 0.00014 -0.00622 -0.00272 -0.00894 2.81157 D12 -1.46862 0.00018 -0.00681 -0.00477 -0.01158 -1.48021 D13 -1.23333 -0.00027 -0.00222 -0.00718 -0.00940 -1.24273 D14 0.72569 0.00004 -0.00447 -0.00348 -0.00795 0.71774 D15 2.71974 0.00007 -0.00506 -0.00553 -0.01060 2.70915 D16 3.02988 0.00004 0.00203 -0.00851 -0.00647 3.02341 D17 -1.29429 0.00035 -0.00022 -0.00481 -0.00503 -1.29931 D18 0.69977 0.00039 -0.00081 -0.00686 -0.00767 0.69210 D19 0.77834 0.00011 -0.00604 0.01040 0.00435 0.78269 D20 -2.36096 -0.00007 -0.01322 0.01788 0.00466 -2.35629 D21 -1.34023 0.00008 -0.01060 0.01336 0.00276 -1.33747 D22 1.80366 -0.00010 -0.01777 0.02085 0.00307 1.80673 D23 2.93871 0.00006 -0.00655 0.00938 0.00282 2.94152 D24 -0.20059 -0.00011 -0.01373 0.01686 0.00313 -0.19746 D25 -0.85579 -0.00042 0.00629 -0.01521 -0.00891 -0.86471 D26 1.25462 -0.00029 0.00923 -0.01839 -0.00915 1.24547 D27 -2.99421 -0.00017 0.00514 -0.01332 -0.00818 -3.00239 D28 2.28350 -0.00024 0.01348 -0.02270 -0.00923 2.27427 D29 -1.88927 -0.00011 0.01642 -0.02588 -0.00946 -1.89873 D30 0.14508 0.00001 0.01233 -0.02082 -0.00849 0.13659 D31 0.97073 0.00016 -0.00528 0.00763 0.00235 0.97308 D32 -1.10641 0.00021 -0.00469 0.00665 0.00196 -1.10445 D33 -3.11531 0.00018 -0.00128 0.00326 0.00198 -3.11333 D34 -1.11664 -0.00004 -0.00689 0.00900 0.00213 -1.11451 D35 3.08940 0.00001 -0.00630 0.00803 0.00174 3.09114 D36 1.08050 -0.00002 -0.00288 0.00463 0.00176 1.08226 D37 3.07049 0.00004 -0.00325 0.00556 0.00231 3.07281 D38 0.99335 0.00009 -0.00266 0.00458 0.00193 0.99528 D39 -1.01555 0.00006 0.00076 0.00119 0.00194 -1.01360 D40 -0.96723 0.00010 0.00568 0.00122 0.00690 -0.96032 D41 -2.94062 0.00014 0.00827 -0.00163 0.00663 -2.93399 D42 1.34098 0.00027 0.00919 0.00131 0.01051 1.35149 D43 1.11322 0.00013 0.00576 0.00261 0.00838 1.12161 D44 -0.86017 0.00017 0.00835 -0.00024 0.00811 -0.85206 D45 -2.86176 0.00031 0.00928 0.00271 0.01199 -2.84977 D46 3.13050 -0.00004 0.00167 0.00515 0.00683 3.13733 D47 1.15710 0.00001 0.00426 0.00230 0.00656 1.16366 D48 -0.84448 0.00014 0.00519 0.00525 0.01043 -0.83405 D49 -1.37336 0.00051 0.02795 0.00105 0.02900 -1.34436 D50 2.86066 0.00042 0.02703 0.00233 0.02935 2.89002 D51 0.71265 0.00052 0.02698 0.00244 0.02942 0.74207 D52 2.65275 0.00022 0.02482 -0.00058 0.02425 2.67700 D53 0.60359 0.00013 0.02390 0.00070 0.02460 0.62820 D54 -1.54442 0.00023 0.02385 0.00081 0.02467 -1.51975 D55 0.64241 0.00029 0.02637 0.00038 0.02675 0.66917 D56 -1.40675 0.00020 0.02545 0.00166 0.02711 -1.37964 D57 2.72843 0.00030 0.02541 0.00177 0.02717 2.75560 D58 3.07562 -0.00004 0.01190 -0.00212 0.00979 3.08541 D59 -1.11794 0.00001 0.01157 -0.00173 0.00985 -1.10809 D60 0.98550 -0.00007 0.01226 -0.00278 0.00948 0.99498 D61 -1.12807 0.00009 0.01377 -0.00566 0.00810 -1.11996 D62 0.96156 0.00014 0.01344 -0.00527 0.00817 0.96972 D63 3.06499 0.00007 0.01412 -0.00632 0.00780 3.07279 D64 0.90648 -0.00001 0.01282 -0.00343 0.00939 0.91587 D65 2.99611 0.00004 0.01249 -0.00304 0.00945 3.00556 D66 -1.18364 -0.00003 0.01317 -0.00409 0.00909 -1.17456 D67 -1.24614 -0.00003 0.00806 0.01860 0.02666 -1.21948 D68 0.86572 0.00010 0.00990 0.01767 0.02757 0.89329 D69 2.94968 0.00003 0.00967 0.01749 0.02715 2.97683 D70 2.98831 0.00024 0.00672 0.02174 0.02846 3.01677 D71 -1.18301 0.00036 0.00856 0.02081 0.02937 -1.15365 D72 0.90094 0.00029 0.00833 0.02062 0.02895 0.92989 D73 0.96680 0.00004 0.00787 0.01896 0.02684 0.99364 D74 3.07866 0.00017 0.00971 0.01803 0.02774 3.10641 D75 -1.12057 0.00010 0.00948 0.01784 0.02733 -1.09324 D76 1.02707 0.00023 0.00091 -0.00436 -0.00345 1.02362 D77 3.10861 0.00011 0.00076 -0.00500 -0.00424 3.10437 D78 -1.11159 0.00019 0.00133 -0.00544 -0.00411 -1.11570 D79 3.11704 -0.00009 0.00066 -0.00491 -0.00425 3.11278 D80 -1.08460 -0.00021 0.00051 -0.00556 -0.00505 -1.08965 D81 0.97838 -0.00013 0.00108 -0.00599 -0.00491 0.97347 D82 -1.13956 0.00008 -0.00011 -0.00245 -0.00256 -1.14212 D83 0.94198 -0.00003 -0.00026 -0.00309 -0.00335 0.93863 D84 3.00497 0.00004 0.00032 -0.00353 -0.00322 3.00175 Item Value Threshold Converged? Maximum Force 0.002040 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.095051 0.001800 NO RMS Displacement 0.023198 0.001200 NO Predicted change in Energy=-8.602397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005891 0.012588 -0.015871 2 6 0 0.004591 0.026213 1.524032 3 6 0 1.395752 0.028554 2.119438 4 6 0 2.379521 0.982630 1.479286 5 6 0 2.365647 0.814658 -0.043770 6 6 0 0.981062 0.985308 -0.691344 7 1 0 1.104746 0.625667 -1.718952 8 6 0 0.451605 2.447226 -0.867641 9 6 0 -0.522662 2.449086 -2.056506 10 1 0 -0.965500 3.439296 -2.186181 11 1 0 -0.006256 2.185383 -2.982440 12 1 0 -1.338083 1.737950 -1.909419 13 6 0 1.606667 3.395716 -1.207133 14 1 0 2.275625 3.541730 -0.356045 15 1 0 2.198148 3.015566 -2.044239 16 1 0 1.213349 4.374178 -1.492147 17 6 0 -0.302660 3.014064 0.342685 18 1 0 0.300632 3.027204 1.250978 19 1 0 -0.593747 4.045768 0.130219 20 1 0 -1.218804 2.454860 0.542430 21 1 0 2.704789 -0.202231 -0.268450 22 1 0 3.096460 1.483848 -0.497282 23 1 0 2.095985 2.003907 1.753861 24 1 0 3.365655 0.785418 1.899104 25 8 0 1.699579 -0.686131 3.042203 26 1 0 -0.486765 0.926916 1.901839 27 1 0 -0.531622 -0.831985 1.928708 28 1 0 0.254772 -0.999854 -0.337596 29 1 0 -1.025805 0.187620 -0.365831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.554291 1.513222 0.000000 4 C 2.977695 2.560670 1.512566 0.000000 5 C 2.503654 2.941808 2.497623 1.532353 0.000000 6 C 1.541598 2.604084 2.997972 2.582117 1.538033 7 H 2.123644 3.476584 3.895441 3.461387 2.105189 8 C 2.619595 3.432379 3.957781 3.371939 2.647187 9 C 3.219902 4.355292 5.194015 4.803644 3.881339 10 H 4.168143 5.133799 5.978881 5.537149 4.751335 11 H 3.677168 4.997041 5.713728 5.200533 4.017535 12 H 2.887409 4.064653 5.160191 5.086690 4.248615 13 C 3.932556 4.623793 4.737968 3.692849 2.931097 14 H 4.216144 4.588153 4.386866 3.150909 2.746369 15 H 4.241454 5.145919 5.186741 4.071972 2.978914 16 H 4.763339 5.428005 5.653429 4.657464 4.011954 17 C 3.037350 3.227575 3.867134 3.551434 3.479453 18 H 3.284322 3.027894 3.308384 2.924754 3.291810 19 H 4.078413 4.296225 4.904396 4.476954 4.385015 20 H 2.783442 2.891118 3.899977 3.999138 3.985245 21 H 2.730885 3.249039 2.732920 2.136417 1.095245 22 H 3.467123 3.971154 3.443474 2.161491 1.089760 23 H 3.393403 2.887563 2.127437 1.094893 2.172213 24 H 3.953696 3.466096 2.121770 1.089770 2.185321 25 O 3.570526 2.384379 1.206061 2.385329 3.495603 26 H 2.178267 1.093358 2.097206 2.897801 3.454598 27 H 2.184282 1.089858 2.119357 3.459705 3.872501 28 H 1.093843 2.140343 2.897667 3.427224 2.799032 29 H 1.092398 2.158553 3.473586 3.953827 3.463935 6 7 8 9 10 6 C 0.000000 7 H 1.095728 0.000000 8 C 1.564803 2.114096 0.000000 9 C 2.503498 2.467237 1.537075 0.000000 10 H 3.470691 3.524305 2.175071 1.092444 0.000000 11 H 2.768411 2.294219 2.179580 1.092506 1.768184 12 H 2.725548 2.690886 2.188916 1.091907 1.763517 13 C 2.543125 2.861303 1.532663 2.480238 2.752539 14 H 2.885066 3.425185 2.187857 3.451934 3.723544 15 H 2.726457 2.648198 2.181239 2.779182 3.195052 16 H 3.489940 3.756937 2.164118 2.652963 2.470439 17 C 2.614002 3.454791 1.534637 2.474615 2.648649 18 H 2.899127 3.903135 2.201753 3.457092 3.686051 19 H 3.538559 4.242806 2.154953 2.708544 2.423163 20 H 2.919108 3.722725 2.186007 2.690561 2.911803 21 H 2.135491 2.312900 3.529234 4.543465 5.514475 22 H 2.181996 2.489151 2.839106 4.057204 4.814111 23 H 2.873956 3.865557 3.126147 4.644825 5.192009 24 H 3.526564 4.269374 4.348353 5.790825 6.518552 25 O 4.153233 4.974257 5.163550 6.384730 7.173409 26 H 2.980356 3.966584 3.295740 4.241083 4.822152 27 H 3.529226 4.255335 4.420354 5.162116 5.946797 28 H 2.143247 2.296284 3.493144 3.931189 4.961087 29 H 2.183983 2.561654 2.745974 2.868060 3.727024 11 12 13 14 15 11 H 0.000000 12 H 1.767862 0.000000 13 C 2.686660 3.451513 0.000000 14 H 3.734248 4.327295 1.092326 0.000000 15 H 2.535512 3.762367 1.093211 1.769986 0.000000 16 H 2.915345 3.692373 1.092392 1.764123 1.766483 17 C 3.439625 2.787928 2.488598 2.722904 3.457086 18 H 4.327201 3.786248 2.807817 2.597664 3.802520 19 H 3.673530 3.168625 2.655729 2.953608 3.685682 20 H 3.737325 2.557294 3.453906 3.768233 4.322130 21 H 4.518429 4.775133 3.877141 3.769496 3.710031 22 H 4.036707 4.660887 2.525591 2.220044 2.355037 23 H 5.185065 5.028238 3.308180 2.617036 3.931852 24 H 6.095831 6.126770 4.422262 3.724395 4.678310 25 O 6.888526 6.294610 5.892959 5.454789 6.310548 26 H 5.066637 3.988509 4.488111 4.423357 5.209870 27 H 5.787909 4.688940 5.681481 5.677157 6.167625 28 H 4.148382 3.536013 4.680251 4.970933 4.776289 29 H 3.446328 2.209911 4.234333 4.706335 4.605236 16 17 18 19 20 16 H 0.000000 17 C 2.741313 0.000000 18 H 3.189377 1.090473 0.000000 19 H 2.450615 1.092834 1.758832 0.000000 20 H 3.706569 1.091755 1.771526 1.758296 0.000000 21 H 4.966422 4.445536 4.303241 5.393030 4.807520 22 H 3.590247 3.821141 3.640743 4.535947 4.543717 23 H 4.115070 2.960630 2.126809 3.747008 3.557914 24 H 5.386298 4.565724 3.852276 5.425467 5.064076 25 O 6.812010 4.998781 4.353665 6.010813 4.963029 26 H 5.127684 2.611713 2.335556 3.588499 2.172208 27 H 6.469258 4.166532 4.005658 5.199125 3.632814 28 H 5.579613 4.109143 4.329303 5.137815 3.857580 29 H 4.879515 3.002286 3.526577 3.913828 2.450014 21 22 23 24 25 21 H 0.000000 22 H 1.746033 0.000000 23 H 3.054084 2.517749 0.000000 24 H 2.471940 2.510565 1.765750 0.000000 25 O 3.493570 4.380415 3.008864 2.499588 0.000000 26 H 4.021336 4.348040 2.802214 3.855018 2.946600 27 H 3.962127 4.940798 3.870034 4.219672 2.497879 28 H 2.577512 3.777494 4.097174 4.227010 3.689028 29 H 3.752173 4.323257 4.187787 4.977169 4.450377 26 27 28 29 26 H 0.000000 27 H 1.759677 0.000000 28 H 3.045881 2.404731 0.000000 29 H 2.445292 2.559047 1.746645 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377827 -1.284640 -0.850586 2 6 0 1.506231 -1.285009 0.197414 3 6 0 2.285952 0.010910 0.247145 4 6 0 1.455729 1.275034 0.223129 5 6 0 0.436113 1.217392 -0.919310 6 6 0 -0.489373 -0.010590 -0.886409 7 1 0 -0.989416 -0.012319 -1.861382 8 6 0 -1.670374 0.013875 0.139871 9 6 0 -2.787264 -0.884933 -0.414472 10 1 0 -3.615497 -0.947014 0.295184 11 1 0 -3.176121 -0.486431 -1.354448 12 1 0 -2.431820 -1.900777 -0.598819 13 6 0 -2.233409 1.433271 0.271646 14 1 0 -1.533667 2.102253 0.777609 15 1 0 -2.465001 1.859863 -0.707892 16 1 0 -3.156483 1.414848 0.855526 17 6 0 -1.321507 -0.502442 1.542304 18 1 0 -0.512106 0.057511 2.011829 19 1 0 -2.199494 -0.407114 2.185994 20 1 0 -1.047765 -1.559167 1.524256 21 1 0 0.994570 1.176507 -1.860594 22 1 0 -0.139482 2.142243 -0.949599 23 1 0 0.944958 1.368985 1.187015 24 1 0 2.132044 2.123230 0.119394 25 8 0 3.490669 0.032875 0.299643 26 1 0 1.096272 -1.429107 1.200710 27 1 0 2.212811 -2.094363 0.014439 28 1 0 0.842668 -1.396392 -1.834419 29 1 0 -0.241373 -2.172962 -0.706339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0192939 0.7374776 0.6746822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.7401303150 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.36D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006349 0.000190 -0.001724 Ang= 0.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.056018577 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344092 0.000416789 -0.000165598 2 6 0.000384019 0.000467798 0.000383757 3 6 0.000055772 -0.000341728 -0.000453138 4 6 -0.000406468 0.000126171 0.000765899 5 6 -0.000425829 0.000067463 -0.000359177 6 6 -0.000370190 0.000301872 0.000691545 7 1 0.000052475 -0.000114167 -0.000207640 8 6 0.000352639 -0.000679439 -0.000065016 9 6 0.000449527 0.000153162 0.000483168 10 1 0.000033324 -0.000006812 -0.000062349 11 1 -0.000075229 -0.000021208 -0.000054335 12 1 -0.000115479 -0.000049761 0.000024979 13 6 -0.000455797 -0.000146716 0.000062017 14 1 -0.000100021 0.000257349 0.000035646 15 1 0.000027639 -0.000024812 -0.000053211 16 1 0.000058190 -0.000015786 -0.000005306 17 6 0.000196074 -0.000186528 -0.000480245 18 1 -0.000041719 0.000025730 0.000023793 19 1 -0.000125503 0.000011504 0.000173265 20 1 -0.000103000 -0.000081489 0.000053048 21 1 0.000113753 0.000012086 -0.000070318 22 1 0.000089083 -0.000297698 -0.000115193 23 1 0.000145473 -0.000052493 -0.000128184 24 1 0.000034419 0.000090767 -0.000047752 25 8 0.000073666 -0.000060175 0.000001129 26 1 -0.000148259 0.000088231 -0.000072386 27 1 -0.000102115 0.000059689 -0.000093614 28 1 0.000055391 0.000006675 -0.000085088 29 1 0.000004073 -0.000006474 -0.000179696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765899 RMS 0.000241326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870189 RMS 0.000162618 Search for a local minimum. Step number 7 out of a maximum of 174 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 3 2 4 5 6 7 DE= -7.06D-05 DEPred=-8.60D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.5676D-01 3.8826D-01 Trust test= 8.21D-01 RLast= 1.29D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00229 0.00237 0.00300 0.00394 0.00474 Eigenvalues --- 0.00671 0.00752 0.01119 0.02224 0.02726 Eigenvalues --- 0.03738 0.03776 0.04077 0.04235 0.04613 Eigenvalues --- 0.04879 0.05033 0.05148 0.05266 0.05326 Eigenvalues --- 0.05383 0.05492 0.05538 0.05597 0.05617 Eigenvalues --- 0.05793 0.06028 0.06628 0.08027 0.08602 Eigenvalues --- 0.08687 0.08846 0.09082 0.09588 0.10177 Eigenvalues --- 0.12503 0.14649 0.15398 0.15518 0.15714 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16032 0.16192 0.16324 0.17841 0.21855 Eigenvalues --- 0.24463 0.25000 0.27077 0.27420 0.27769 Eigenvalues --- 0.28106 0.28139 0.28431 0.29107 0.29885 Eigenvalues --- 0.30344 0.31407 0.31699 0.31846 0.31887 Eigenvalues --- 0.31972 0.32036 0.32140 0.32172 0.32175 Eigenvalues --- 0.32181 0.32190 0.32224 0.32266 0.32333 Eigenvalues --- 0.32384 0.32606 0.32658 0.34091 0.35499 Eigenvalues --- 0.99713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.04607164D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68004 0.12815 0.06816 0.12365 Iteration 1 RMS(Cart)= 0.00578765 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00005 -0.00038 0.00078 0.00040 2.91057 R2 2.91320 -0.00087 -0.00105 -0.00113 -0.00218 2.91102 R3 2.06706 0.00003 -0.00021 0.00046 0.00026 2.06732 R4 2.06433 0.00006 -0.00034 0.00086 0.00052 2.06486 R5 2.85958 -0.00012 -0.00036 -0.00028 -0.00065 2.85893 R6 2.06615 0.00012 -0.00018 0.00044 0.00026 2.06641 R7 2.05953 -0.00003 -0.00032 0.00046 0.00014 2.05968 R8 2.85834 -0.00023 -0.00040 -0.00017 -0.00057 2.85777 R9 2.27912 0.00006 0.00001 0.00008 0.00009 2.27921 R10 2.89573 0.00032 -0.00007 0.00126 0.00119 2.89692 R11 2.06905 -0.00012 -0.00019 0.00007 -0.00011 2.06893 R12 2.05937 0.00000 -0.00034 0.00059 0.00025 2.05962 R13 2.90646 -0.00035 -0.00043 -0.00036 -0.00078 2.90568 R14 2.06971 0.00004 -0.00019 0.00050 0.00030 2.07001 R15 2.05935 -0.00008 -0.00042 0.00068 0.00026 2.05961 R16 2.07062 0.00024 0.00006 0.00073 0.00079 2.07142 R17 2.95705 -0.00076 -0.00180 -0.00052 -0.00233 2.95472 R18 2.90465 -0.00049 -0.00097 -0.00043 -0.00140 2.90325 R19 2.89631 -0.00031 -0.00061 -0.00017 -0.00078 2.89553 R20 2.90004 -0.00023 -0.00039 -0.00028 -0.00067 2.89938 R21 2.06442 -0.00001 -0.00035 0.00053 0.00018 2.06460 R22 2.06454 0.00001 -0.00027 0.00055 0.00028 2.06481 R23 2.06341 0.00012 -0.00020 0.00082 0.00062 2.06402 R24 2.06420 0.00000 -0.00029 0.00064 0.00036 2.06455 R25 2.06587 0.00007 -0.00024 0.00057 0.00033 2.06620 R26 2.06432 -0.00004 -0.00040 0.00053 0.00013 2.06445 R27 2.06069 0.00000 -0.00025 0.00052 0.00028 2.06097 R28 2.06516 0.00001 -0.00031 0.00059 0.00028 2.06544 R29 2.06312 0.00013 -0.00030 0.00087 0.00057 2.06369 A1 2.01329 0.00004 0.00037 -0.00119 -0.00083 2.01247 A2 1.87619 0.00000 -0.00029 0.00116 0.00087 1.87706 A3 1.90210 0.00013 0.00075 0.00063 0.00138 1.90348 A4 1.87820 0.00000 -0.00036 -0.00033 -0.00069 1.87751 A5 1.93506 -0.00017 0.00007 -0.00076 -0.00069 1.93438 A6 1.85102 -0.00001 -0.00067 0.00070 0.00002 1.85104 A7 1.98200 -0.00008 0.00093 -0.00320 -0.00227 1.97973 A8 1.92811 0.00000 0.00107 -0.00103 0.00005 1.92816 A9 1.94011 -0.00013 -0.00043 -0.00040 -0.00083 1.93928 A10 1.85034 0.00018 -0.00050 0.00276 0.00227 1.85261 A11 1.88329 0.00006 0.00022 0.00044 0.00065 1.88395 A12 1.87473 -0.00001 -0.00145 0.00185 0.00040 1.87513 A13 2.01793 -0.00010 0.00029 -0.00220 -0.00190 2.01603 A14 2.13143 0.00010 -0.00011 0.00125 0.00114 2.13257 A15 2.13382 0.00000 -0.00019 0.00095 0.00077 2.13458 A16 1.92370 -0.00008 0.00195 -0.00446 -0.00250 1.92120 A17 1.88998 0.00009 -0.00083 0.00279 0.00197 1.89195 A18 1.88742 0.00012 -0.00008 0.00099 0.00090 1.88832 A19 1.92747 -0.00002 0.00059 -0.00101 -0.00043 1.92704 A20 1.95116 -0.00006 -0.00029 0.00007 -0.00022 1.95093 A21 1.88234 -0.00003 -0.00146 0.00190 0.00045 1.88278 A22 1.99816 -0.00005 0.00101 -0.00131 -0.00028 1.99788 A23 1.87850 0.00010 -0.00045 0.00054 0.00008 1.87857 A24 1.91798 0.00002 0.00032 0.00111 0.00144 1.91942 A25 1.87067 -0.00004 -0.00052 0.00000 -0.00051 1.87016 A26 1.93945 0.00009 0.00059 0.00001 0.00061 1.94005 A27 1.85158 -0.00013 -0.00122 -0.00031 -0.00153 1.85006 A28 1.89847 0.00014 -0.00096 0.00254 0.00159 1.90006 A29 1.85052 0.00011 -0.00016 -0.00010 -0.00026 1.85026 A30 2.00671 -0.00064 0.00015 -0.00239 -0.00225 2.00447 A31 1.83054 -0.00021 -0.00066 0.00041 -0.00025 1.83029 A32 2.04395 0.00051 0.00092 0.00059 0.00151 2.04545 A33 1.81231 0.00009 0.00062 -0.00112 -0.00050 1.81181 A34 1.87836 -0.00002 0.00078 -0.00225 -0.00147 1.87689 A35 1.92636 0.00031 0.00075 0.00167 0.00242 1.92878 A36 2.00702 -0.00022 -0.00066 0.00032 -0.00035 2.00667 A37 1.88138 -0.00015 -0.00026 -0.00009 -0.00035 1.88103 A38 1.87342 0.00004 -0.00046 -0.00057 -0.00103 1.87239 A39 1.89285 0.00002 -0.00017 0.00080 0.00063 1.89348 A40 1.92820 0.00001 -0.00012 0.00017 0.00005 1.92825 A41 1.93439 0.00013 0.00065 -0.00021 0.00044 1.93482 A42 1.94805 -0.00001 0.00045 -0.00076 -0.00031 1.94774 A43 1.88577 -0.00007 -0.00045 0.00030 -0.00015 1.88561 A44 1.87927 -0.00001 -0.00037 0.00050 0.00014 1.87940 A45 1.88594 -0.00005 -0.00022 0.00005 -0.00017 1.88578 A46 1.95161 0.00012 0.00039 -0.00002 0.00037 1.95198 A47 1.94139 -0.00002 0.00029 -0.00008 0.00021 1.94160 A48 1.91852 0.00003 0.00006 -0.00023 -0.00017 1.91835 A49 1.88784 0.00003 0.00005 0.00080 0.00084 1.88868 A50 1.87975 -0.00014 -0.00070 -0.00020 -0.00090 1.87885 A51 1.88230 -0.00003 -0.00014 -0.00027 -0.00041 1.88189 A52 1.97083 0.00002 -0.00010 -0.00002 -0.00012 1.97071 A53 1.90317 0.00030 0.00110 0.00018 0.00128 1.90444 A54 1.94716 -0.00004 -0.00002 -0.00004 -0.00006 1.94710 A55 1.87331 -0.00013 -0.00036 -0.00011 -0.00047 1.87284 A56 1.89445 -0.00003 -0.00027 0.00012 -0.00016 1.89429 A57 1.87089 -0.00012 -0.00038 -0.00013 -0.00051 1.87038 D1 -0.78101 -0.00019 -0.00056 -0.00434 -0.00489 -0.78590 D2 1.29512 0.00000 0.00020 -0.00367 -0.00347 1.29165 D3 -2.90855 -0.00011 -0.00120 -0.00228 -0.00348 -2.91203 D4 1.31393 -0.00016 -0.00100 -0.00467 -0.00567 1.30826 D5 -2.89313 0.00003 -0.00024 -0.00400 -0.00425 -2.89738 D6 -0.81362 -0.00008 -0.00163 -0.00262 -0.00425 -0.81787 D7 -2.97040 -0.00010 -0.00156 -0.00293 -0.00449 -2.97489 D8 -0.89428 0.00008 -0.00080 -0.00226 -0.00306 -0.89734 D9 1.18523 -0.00002 -0.00220 -0.00088 -0.00307 1.18216 D10 0.85110 0.00011 0.00170 -0.00276 -0.00107 0.85004 D11 2.81157 -0.00002 0.00043 -0.00119 -0.00076 2.81080 D12 -1.48021 -0.00018 0.00116 -0.00388 -0.00271 -1.48292 D13 -1.24273 0.00008 0.00209 -0.00324 -0.00115 -1.24387 D14 0.71774 -0.00005 0.00082 -0.00167 -0.00085 0.71689 D15 2.70915 -0.00021 0.00156 -0.00435 -0.00279 2.70636 D16 3.02341 0.00018 0.00306 -0.00348 -0.00042 3.02299 D17 -1.29931 0.00005 0.00179 -0.00191 -0.00011 -1.29943 D18 0.69210 -0.00011 0.00253 -0.00459 -0.00206 0.69004 D19 0.78269 0.00021 -0.00412 0.01504 0.01092 0.79362 D20 -2.35629 0.00012 -0.00640 0.01453 0.00813 -2.34816 D21 -1.33747 0.00013 -0.00568 0.01636 0.01068 -1.32679 D22 1.80673 0.00004 -0.00796 0.01584 0.00788 1.81461 D23 2.94152 0.00003 -0.00388 0.01268 0.00880 2.95032 D24 -0.19746 -0.00006 -0.00616 0.01217 0.00601 -0.19145 D25 -0.86471 -0.00011 0.00599 -0.01519 -0.00920 -0.87390 D26 1.24547 -0.00013 0.00738 -0.01739 -0.01000 1.23547 D27 -3.00239 -0.00006 0.00518 -0.01313 -0.00795 -3.01033 D28 2.27427 -0.00002 0.00828 -0.01468 -0.00640 2.26787 D29 -1.89873 -0.00004 0.00966 -0.01687 -0.00721 -1.90594 D30 0.13659 0.00004 0.00747 -0.01262 -0.00515 0.13144 D31 0.97308 -0.00008 -0.00351 0.00520 0.00170 0.97478 D32 -1.10445 -0.00006 -0.00316 0.00562 0.00246 -1.10199 D33 -3.11333 0.00002 -0.00164 0.00512 0.00348 -3.10985 D34 -1.11451 -0.00012 -0.00411 0.00522 0.00112 -1.11339 D35 3.09114 -0.00010 -0.00377 0.00565 0.00188 3.09303 D36 1.08226 -0.00002 -0.00224 0.00514 0.00290 1.08516 D37 3.07281 -0.00002 -0.00248 0.00346 0.00099 3.07380 D38 0.99528 -0.00001 -0.00213 0.00389 0.00176 0.99704 D39 -1.01360 0.00008 -0.00061 0.00338 0.00277 -1.01083 D40 -0.96032 0.00005 0.00046 0.00202 0.00248 -0.95784 D41 -2.93399 -0.00003 0.00138 0.00083 0.00221 -2.93178 D42 1.35149 -0.00027 0.00058 0.00163 0.00221 1.35369 D43 1.12161 0.00011 0.00015 0.00190 0.00205 1.12365 D44 -0.85206 0.00003 0.00107 0.00071 0.00178 -0.85028 D45 -2.84977 -0.00021 0.00026 0.00151 0.00177 -2.84800 D46 3.13733 -0.00001 -0.00129 0.00154 0.00025 3.13758 D47 1.16366 -0.00009 -0.00037 0.00035 -0.00002 1.16365 D48 -0.83405 -0.00033 -0.00117 0.00115 -0.00002 -0.83407 D49 -1.34436 0.00006 -0.00065 0.00019 -0.00047 -1.34483 D50 2.89002 0.00007 -0.00122 0.00069 -0.00052 2.88950 D51 0.74207 -0.00004 -0.00109 -0.00195 -0.00304 0.73903 D52 2.67700 -0.00001 -0.00030 -0.00177 -0.00208 2.67492 D53 0.62820 0.00001 -0.00086 -0.00127 -0.00213 0.62606 D54 -1.51975 -0.00011 -0.00074 -0.00391 -0.00465 -1.52440 D55 0.66917 -0.00008 -0.00038 -0.00182 -0.00220 0.66696 D56 -1.37964 -0.00006 -0.00094 -0.00132 -0.00226 -1.38189 D57 2.75560 -0.00017 -0.00082 -0.00396 -0.00477 2.75083 D58 3.08541 -0.00015 0.00305 0.00458 0.00763 3.09304 D59 -1.10809 -0.00015 0.00282 0.00493 0.00775 -1.10034 D60 0.99498 -0.00014 0.00330 0.00433 0.00763 1.00261 D61 -1.11996 0.00013 0.00422 0.00528 0.00950 -1.11046 D62 0.96972 0.00013 0.00400 0.00563 0.00962 0.97935 D63 3.07279 0.00014 0.00447 0.00503 0.00950 3.08229 D64 0.91587 0.00010 0.00365 0.00588 0.00953 0.92540 D65 3.00556 0.00010 0.00343 0.00622 0.00965 3.01521 D66 -1.17456 0.00011 0.00390 0.00563 0.00953 -1.16503 D67 -1.21948 -0.00008 -0.00462 -0.00475 -0.00937 -1.22884 D68 0.89329 0.00002 -0.00408 -0.00380 -0.00788 0.88541 D69 2.97683 0.00000 -0.00403 -0.00434 -0.00837 2.96847 D70 3.01677 -0.00015 -0.00582 -0.00292 -0.00874 3.00803 D71 -1.15365 -0.00004 -0.00528 -0.00197 -0.00725 -1.16090 D72 0.92989 -0.00006 -0.00523 -0.00250 -0.00774 0.92216 D73 0.99364 -0.00013 -0.00506 -0.00261 -0.00767 0.98597 D74 3.10641 -0.00002 -0.00452 -0.00166 -0.00618 3.10022 D75 -1.09324 -0.00004 -0.00447 -0.00220 -0.00667 -1.09991 D76 1.02362 0.00011 0.00037 0.00485 0.00522 1.02884 D77 3.10437 0.00016 0.00060 0.00482 0.00542 3.10979 D78 -1.11570 0.00018 0.00082 0.00474 0.00556 -1.11013 D79 3.11278 -0.00002 0.00063 0.00179 0.00241 3.11520 D80 -1.08965 0.00003 0.00086 0.00176 0.00261 -1.08704 D81 0.97347 0.00005 0.00108 0.00168 0.00275 0.97622 D82 -1.14212 -0.00016 0.00000 0.00179 0.00178 -1.14034 D83 0.93863 -0.00012 0.00022 0.00176 0.00198 0.94062 D84 3.00175 -0.00010 0.00044 0.00168 0.00212 3.00388 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.025785 0.001800 NO RMS Displacement 0.005789 0.001200 NO Predicted change in Energy=-1.782159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006975 0.017279 -0.014372 2 6 0 0.005563 0.031179 1.525724 3 6 0 1.398479 0.022557 2.116072 4 6 0 2.381299 0.979960 1.480154 5 6 0 2.366422 0.814236 -0.043774 6 6 0 0.981721 0.986507 -0.689680 7 1 0 1.104046 0.626063 -1.717617 8 6 0 0.452551 2.447108 -0.866832 9 6 0 -0.519854 2.446141 -2.056263 10 1 0 -0.957846 3.437691 -2.192756 11 1 0 -0.004016 2.174015 -2.980248 12 1 0 -1.338965 1.739567 -1.905318 13 6 0 1.605045 3.398297 -1.205627 14 1 0 2.268260 3.553674 -0.351465 15 1 0 2.202903 3.015888 -2.037382 16 1 0 1.208873 4.373200 -1.499027 17 6 0 -0.305704 3.012378 0.341285 18 1 0 0.296577 3.029924 1.250350 19 1 0 -0.602220 4.042478 0.127786 20 1 0 -1.219503 2.448793 0.541108 21 1 0 2.704265 -0.202852 -0.270280 22 1 0 3.098223 1.482044 -0.498063 23 1 0 2.097243 2.000677 1.756028 24 1 0 3.368047 0.782576 1.898796 25 8 0 1.703392 -0.699776 3.032563 26 1 0 -0.479471 0.935253 1.904049 27 1 0 -0.535949 -0.823749 1.930469 28 1 0 0.250904 -0.995674 -0.337189 29 1 0 -1.026519 0.195719 -0.364555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540209 0.000000 3 C 2.552277 1.512879 0.000000 4 C 2.977284 2.558590 1.512265 0.000000 5 C 2.503801 2.941115 2.495716 1.532985 0.000000 6 C 1.540444 2.602605 2.995852 2.582062 1.537618 7 H 2.122742 3.475602 3.892053 3.461555 2.104936 8 C 2.615707 3.429407 3.958654 3.373565 2.646998 9 C 3.214302 4.351865 5.192508 4.803397 3.878636 10 H 4.165182 5.134158 5.981757 5.539008 4.748832 11 H 3.667144 4.989550 5.706859 5.197180 4.011341 12 H 2.883774 4.061821 5.158808 5.087121 4.248704 13 C 3.930519 4.621266 4.740461 3.696532 2.933764 14 H 4.218580 4.588203 4.394775 3.160951 2.758411 15 H 4.238843 5.141256 5.182500 4.068156 2.974641 16 H 4.759889 5.426806 5.659769 4.665211 4.015459 17 C 3.030899 3.222938 3.872097 3.556365 3.481431 18 H 3.281416 3.025390 3.317818 2.932785 3.296708 19 H 4.071456 4.291170 4.910788 4.484340 4.389056 20 H 2.773273 2.883593 3.901405 4.000632 3.984059 21 H 2.732174 3.250138 2.729571 2.137141 1.095405 22 H 3.467240 3.970550 3.442808 2.163195 1.089899 23 H 3.390563 2.882202 2.128582 1.094832 2.172415 24 H 3.954322 3.465556 2.122271 1.089905 2.185825 25 O 3.566979 2.384845 1.206107 2.385591 3.492232 26 H 2.178593 1.093498 2.098729 2.892351 3.450764 27 H 2.183929 1.089934 2.119598 3.459261 3.873550 28 H 1.093978 2.141277 2.893478 3.427018 2.799515 29 H 1.092675 2.159958 3.473343 3.953633 3.463743 6 7 8 9 10 6 C 0.000000 7 H 1.096147 0.000000 8 C 1.563573 2.112933 0.000000 9 C 2.500561 2.462603 1.536333 0.000000 10 H 3.468352 3.518865 2.174523 1.092538 0.000000 11 H 2.761984 2.284337 2.179349 1.092652 1.768279 12 H 2.725887 2.691362 2.188287 1.092234 1.763944 13 C 2.543907 2.863287 1.532248 2.478987 2.746704 14 H 2.891352 3.434046 2.187896 3.450586 3.716392 15 H 2.725063 2.649717 2.181153 2.781793 3.192553 16 H 3.489460 3.754971 2.163683 2.648125 2.459900 17 C 2.612375 3.452676 1.534284 2.472797 2.650952 18 H 2.899774 3.903764 2.201467 3.455583 3.687117 19 H 3.537807 4.241314 2.155692 2.706501 2.424284 20 H 2.915220 3.717938 2.185878 2.689954 2.918972 21 H 2.134861 2.311404 3.528227 4.538926 5.510040 22 H 2.182167 2.489329 2.840232 4.055607 4.811262 23 H 2.873050 3.865516 3.127891 4.645557 5.195332 24 H 3.526520 4.269501 4.349653 5.790139 6.519493 25 O 4.149633 4.968025 5.164568 6.382458 7.176684 26 H 2.977439 3.964794 3.291224 4.238926 4.824403 27 H 3.527823 4.254418 4.415941 5.156207 5.944650 28 H 2.141819 2.294224 3.489117 3.923694 4.955698 29 H 2.182677 2.560327 2.740198 2.860592 3.722556 11 12 13 14 15 11 H 0.000000 12 H 1.768137 0.000000 13 C 2.690208 3.450818 0.000000 14 H 3.738609 4.326375 1.092515 0.000000 15 H 2.543273 3.767130 1.093384 1.770820 0.000000 16 H 2.915738 3.686811 1.092462 1.763753 1.766414 17 C 3.438960 2.781169 2.488540 2.719963 3.457048 18 H 4.326764 3.781304 2.807064 2.593773 3.800455 19 H 3.675442 3.159067 2.658002 2.950977 3.689249 20 H 3.735352 2.549955 3.454086 3.765892 4.322392 21 H 4.508682 4.774312 3.879618 3.782616 3.705982 22 H 4.032859 4.662116 2.530267 2.236511 2.350272 23 H 5.184365 5.028037 3.311647 2.623466 3.928331 24 H 6.091960 6.127241 4.425790 3.735263 4.673194 25 O 6.879521 6.291980 5.896281 5.464665 6.305554 26 H 5.061319 3.987096 4.481281 4.415145 5.201832 27 H 5.777948 4.682808 5.678435 5.677380 6.163438 28 H 4.134934 3.531042 4.679195 4.976595 4.774263 29 H 3.435260 2.203416 4.229543 4.704424 4.602268 16 17 18 19 20 16 H 0.000000 17 C 2.744546 0.000000 18 H 3.193078 1.090619 0.000000 19 H 2.456818 1.092982 1.758764 0.000000 20 H 3.709785 1.092056 1.771789 1.758325 0.000000 21 H 4.968529 4.446531 4.308145 5.395751 4.804741 22 H 3.595881 3.825330 3.647204 4.543213 4.545023 23 H 4.124737 2.966343 2.134820 3.755958 3.560568 24 H 5.394425 4.571029 3.860697 5.433825 5.066085 25 O 6.820187 5.005950 4.366471 6.020179 4.966302 26 H 5.123565 2.605163 2.327492 3.581205 2.167040 27 H 6.466385 4.158653 4.000807 5.189819 3.620373 28 H 5.576055 4.103002 4.327563 5.130984 3.846798 29 H 4.871894 2.991881 3.520116 3.901280 2.435941 21 22 23 24 25 21 H 0.000000 22 H 1.745269 0.000000 23 H 3.054495 2.520291 0.000000 24 H 2.473169 2.511373 1.766096 0.000000 25 O 3.486754 4.378494 3.012824 2.500774 0.000000 26 H 4.019847 4.343848 2.792220 3.850550 2.951568 27 H 3.965829 4.941827 3.865425 4.221666 2.498926 28 H 2.579152 3.777856 4.094954 4.228284 3.681373 29 H 3.753198 4.322725 4.184810 4.977888 4.449128 26 27 28 29 26 H 0.000000 27 H 1.760107 0.000000 28 H 3.047143 2.406443 0.000000 29 H 2.448007 2.558732 1.746990 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376429 -1.281489 -0.848274 2 6 0 1.503324 -1.283716 0.201653 3 6 0 2.287031 0.009599 0.245714 4 6 0 1.458074 1.274320 0.229735 5 6 0 0.438291 1.220695 -0.913598 6 6 0 -0.487507 -0.006621 -0.884245 7 1 0 -0.985777 -0.006488 -1.860597 8 6 0 -1.670163 0.014669 0.138316 9 6 0 -2.784487 -0.881147 -0.423925 10 1 0 -3.618744 -0.940200 0.279046 11 1 0 -3.164821 -0.482910 -1.367663 12 1 0 -2.430001 -1.898392 -0.604276 13 6 0 -2.234780 1.432356 0.276722 14 1 0 -1.540830 2.097293 0.796223 15 1 0 -2.457436 1.867387 -0.701368 16 1 0 -3.163588 1.408499 0.851369 17 6 0 -1.325748 -0.510685 1.538105 18 1 0 -0.519505 0.048017 2.014838 19 1 0 -2.206006 -0.422818 2.180003 20 1 0 -1.048937 -1.566790 1.513499 21 1 0 0.996974 1.181474 -1.855005 22 1 0 -0.136380 2.146292 -0.943633 23 1 0 0.946693 1.364551 1.193585 24 1 0 2.134272 2.123146 0.129025 25 8 0 3.492135 0.029364 0.290751 26 1 0 1.091235 -1.423903 1.204782 27 1 0 2.206647 -2.096517 0.020965 28 1 0 0.841921 -1.392910 -1.831987 29 1 0 -0.245575 -2.168517 -0.706037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0225204 0.7376075 0.6746053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.8839510640 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.34D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001664 0.000350 0.000204 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.056038750 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166969 -0.000018423 -0.000081154 2 6 0.000058695 0.000000547 0.000181725 3 6 -0.000129451 0.000254303 0.000192107 4 6 -0.000002756 -0.000048944 0.000303674 5 6 -0.000191691 -0.000023436 -0.000213163 6 6 -0.000108919 0.000242378 0.000107870 7 1 0.000116335 -0.000058685 0.000051070 8 6 0.000092174 -0.000321960 -0.000128031 9 6 0.000009307 0.000150009 0.000046595 10 1 0.000001244 -0.000093143 -0.000030009 11 1 -0.000112697 0.000069885 -0.000001765 12 1 0.000027934 0.000096830 -0.000083941 13 6 -0.000153572 -0.000062116 0.000046337 14 1 -0.000041583 0.000059720 -0.000062103 15 1 -0.000024382 0.000033899 0.000051532 16 1 0.000068687 -0.000047653 0.000047206 17 6 0.000057087 0.000003258 -0.000143339 18 1 -0.000041438 0.000006947 0.000007852 19 1 -0.000040754 -0.000064501 0.000095209 20 1 0.000064031 0.000085295 0.000011555 21 1 0.000074678 0.000052714 0.000046247 22 1 -0.000037209 -0.000113148 0.000016455 23 1 0.000017497 -0.000072305 -0.000084524 24 1 -0.000050364 0.000092495 -0.000088055 25 8 0.000077494 -0.000132801 -0.000252250 26 1 0.000047385 -0.000061209 -0.000065629 27 1 -0.000060380 0.000082429 -0.000082416 28 1 -0.000053030 -0.000004177 0.000103946 29 1 0.000168710 -0.000108208 0.000007000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321960 RMS 0.000106996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225129 RMS 0.000065283 Search for a local minimum. Step number 8 out of a maximum of 174 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 3 2 4 5 6 7 8 DE= -2.02D-05 DEPred=-1.78D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 6.0000D-01 1.5418D-01 Trust test= 1.13D+00 RLast= 5.14D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00210 0.00230 0.00252 0.00304 0.00471 Eigenvalues --- 0.00669 0.00905 0.01119 0.02225 0.02770 Eigenvalues --- 0.03697 0.03751 0.04079 0.04521 0.04828 Eigenvalues --- 0.04975 0.05123 0.05148 0.05269 0.05336 Eigenvalues --- 0.05437 0.05497 0.05534 0.05599 0.05647 Eigenvalues --- 0.05884 0.05972 0.06622 0.08074 0.08570 Eigenvalues --- 0.08737 0.08853 0.09139 0.09526 0.10199 Eigenvalues --- 0.12438 0.15137 0.15240 0.15560 0.15650 Eigenvalues --- 0.15991 0.16000 0.16000 0.16002 0.16029 Eigenvalues --- 0.16088 0.16173 0.16465 0.18155 0.21982 Eigenvalues --- 0.24476 0.24986 0.26883 0.27433 0.27901 Eigenvalues --- 0.28114 0.28296 0.28862 0.29213 0.29867 Eigenvalues --- 0.30324 0.31487 0.31702 0.31848 0.31894 Eigenvalues --- 0.31978 0.32048 0.32172 0.32175 0.32179 Eigenvalues --- 0.32189 0.32217 0.32223 0.32321 0.32338 Eigenvalues --- 0.32612 0.32637 0.32741 0.33427 0.38406 Eigenvalues --- 0.99814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.53381555D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10904 -0.03334 -0.03053 -0.05014 0.00498 Iteration 1 RMS(Cart)= 0.00560869 RMS(Int)= 0.00005137 Iteration 2 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91057 0.00001 0.00011 0.00056 0.00067 2.91124 R2 2.91102 -0.00009 -0.00030 -0.00093 -0.00123 2.90979 R3 2.06732 -0.00004 0.00009 0.00009 0.00017 2.06749 R4 2.06486 -0.00017 0.00014 -0.00006 0.00008 2.06494 R5 2.85893 -0.00009 -0.00008 -0.00046 -0.00054 2.85839 R6 2.06641 -0.00009 0.00009 -0.00024 -0.00015 2.06626 R7 2.05968 -0.00007 0.00008 0.00001 0.00009 2.05976 R8 2.85777 -0.00008 -0.00007 -0.00030 -0.00037 2.85740 R9 2.27921 -0.00009 0.00002 -0.00006 -0.00003 2.27918 R10 2.89692 0.00009 0.00022 0.00117 0.00139 2.89831 R11 2.06893 -0.00010 0.00001 -0.00031 -0.00030 2.06863 R12 2.05962 -0.00010 0.00011 -0.00003 0.00008 2.05970 R13 2.90568 -0.00018 -0.00018 -0.00087 -0.00105 2.90463 R14 2.07001 -0.00003 0.00009 0.00015 0.00025 2.07026 R15 2.05961 -0.00011 0.00016 -0.00002 0.00014 2.05975 R16 2.07142 -0.00002 0.00017 0.00034 0.00051 2.07193 R17 2.95472 -0.00002 -0.00055 0.00020 -0.00036 2.95437 R18 2.90325 0.00009 -0.00013 -0.00003 -0.00017 2.90308 R19 2.89553 -0.00013 -0.00009 -0.00064 -0.00073 2.89480 R20 2.89938 -0.00003 -0.00009 -0.00031 -0.00040 2.89898 R21 2.06460 -0.00008 0.00007 0.00003 0.00010 2.06470 R22 2.06481 -0.00007 0.00010 0.00004 0.00015 2.06496 R23 2.06402 -0.00010 0.00015 0.00015 0.00030 2.06432 R24 2.06455 -0.00006 0.00015 0.00011 0.00026 2.06481 R25 2.06620 -0.00006 0.00010 0.00008 0.00018 2.06638 R26 2.06445 -0.00008 0.00007 0.00001 0.00008 2.06453 R27 2.06097 -0.00001 0.00012 0.00017 0.00029 2.06126 R28 2.06544 -0.00007 0.00010 0.00011 0.00020 2.06564 R29 2.06369 -0.00010 0.00015 0.00010 0.00025 2.06393 A1 2.01247 0.00005 -0.00011 -0.00039 -0.00051 2.01196 A2 1.87706 -0.00008 0.00020 -0.00060 -0.00040 1.87667 A3 1.90348 0.00000 0.00016 0.00102 0.00119 1.90467 A4 1.87751 0.00008 -0.00019 0.00037 0.00019 1.87770 A5 1.93438 -0.00004 -0.00009 -0.00020 -0.00029 1.93408 A6 1.85104 -0.00002 0.00004 -0.00023 -0.00019 1.85085 A7 1.97973 -0.00005 -0.00032 -0.00276 -0.00309 1.97663 A8 1.92816 0.00003 -0.00005 -0.00021 -0.00025 1.92790 A9 1.93928 -0.00009 -0.00014 -0.00109 -0.00123 1.93804 A10 1.85261 0.00002 0.00032 0.00223 0.00255 1.85516 A11 1.88395 0.00009 0.00009 0.00118 0.00127 1.88521 A12 1.87513 0.00000 0.00015 0.00100 0.00115 1.87628 A13 2.01603 0.00001 -0.00031 -0.00158 -0.00195 2.01408 A14 2.13257 0.00002 0.00018 0.00102 0.00116 2.13373 A15 2.13458 -0.00003 0.00014 0.00057 0.00066 2.13525 A16 1.92120 -0.00005 -0.00042 -0.00312 -0.00356 1.91764 A17 1.89195 0.00004 0.00027 0.00236 0.00263 1.89457 A18 1.88832 0.00007 0.00017 0.00135 0.00152 1.88984 A19 1.92704 0.00000 -0.00012 -0.00075 -0.00087 1.92617 A20 1.95093 -0.00006 -0.00004 -0.00072 -0.00076 1.95017 A21 1.88278 0.00000 0.00018 0.00111 0.00129 1.88407 A22 1.99788 0.00005 -0.00013 -0.00055 -0.00069 1.99719 A23 1.87857 -0.00006 0.00019 -0.00034 -0.00014 1.87843 A24 1.91942 0.00001 0.00015 0.00095 0.00111 1.92052 A25 1.87016 0.00006 -0.00005 0.00059 0.00055 1.87071 A26 1.94005 -0.00003 -0.00005 0.00021 0.00016 1.94022 A27 1.85006 -0.00003 -0.00012 -0.00094 -0.00106 1.84900 A28 1.90006 -0.00007 0.00051 -0.00001 0.00049 1.90055 A29 1.85026 0.00000 0.00010 -0.00007 0.00003 1.85028 A30 2.00447 0.00009 -0.00028 0.00029 0.00001 2.00447 A31 1.83029 -0.00004 0.00008 -0.00100 -0.00092 1.82937 A32 2.04545 -0.00005 -0.00022 0.00032 0.00011 2.04556 A33 1.81181 0.00006 -0.00017 0.00031 0.00014 1.81195 A34 1.87689 0.00023 -0.00023 0.00149 0.00125 1.87815 A35 1.92878 -0.00003 -0.00005 0.00095 0.00090 1.92969 A36 2.00667 -0.00009 -0.00007 0.00043 0.00036 2.00704 A37 1.88103 -0.00009 0.00010 -0.00091 -0.00081 1.88021 A38 1.87239 -0.00005 0.00007 -0.00104 -0.00098 1.87142 A39 1.89348 0.00004 0.00019 -0.00104 -0.00085 1.89264 A40 1.92825 0.00001 -0.00001 0.00002 0.00001 1.92826 A41 1.93482 0.00013 0.00000 0.00084 0.00083 1.93566 A42 1.94774 0.00010 -0.00002 0.00019 0.00017 1.94791 A43 1.88561 -0.00009 0.00000 -0.00059 -0.00059 1.88503 A44 1.87940 -0.00008 0.00005 -0.00035 -0.00030 1.87910 A45 1.88578 -0.00008 -0.00002 -0.00016 -0.00019 1.88559 A46 1.95198 0.00005 -0.00002 0.00033 0.00030 1.95228 A47 1.94160 0.00001 0.00003 0.00008 0.00011 1.94171 A48 1.91835 0.00005 -0.00001 0.00016 0.00015 1.91850 A49 1.88868 -0.00002 0.00011 0.00045 0.00057 1.88925 A50 1.87885 -0.00007 -0.00005 -0.00080 -0.00086 1.87799 A51 1.88189 -0.00002 -0.00006 -0.00026 -0.00032 1.88157 A52 1.97071 0.00001 -0.00007 0.00023 0.00016 1.97087 A53 1.90444 0.00012 0.00013 0.00084 0.00097 1.90541 A54 1.94710 0.00004 0.00002 0.00030 0.00031 1.94741 A55 1.87284 -0.00007 -0.00004 -0.00055 -0.00059 1.87226 A56 1.89429 -0.00004 0.00003 -0.00019 -0.00016 1.89413 A57 1.87038 -0.00008 -0.00007 -0.00072 -0.00079 1.86958 D1 -0.78590 -0.00004 -0.00036 -0.00477 -0.00513 -0.79103 D2 1.29165 -0.00003 -0.00020 -0.00391 -0.00411 1.28754 D3 -2.91203 -0.00007 -0.00013 -0.00350 -0.00363 -2.91566 D4 1.30826 0.00004 -0.00052 -0.00498 -0.00550 1.30276 D5 -2.89738 0.00005 -0.00036 -0.00412 -0.00448 -2.90186 D6 -0.81787 0.00001 -0.00029 -0.00371 -0.00400 -0.82187 D7 -2.97489 -0.00003 -0.00028 -0.00505 -0.00533 -2.98022 D8 -0.89734 -0.00001 -0.00012 -0.00419 -0.00431 -0.90165 D9 1.18216 -0.00006 -0.00006 -0.00378 -0.00383 1.17833 D10 0.85004 0.00003 -0.00063 0.00048 -0.00015 0.84989 D11 2.81080 -0.00004 -0.00026 -0.00071 -0.00097 2.80983 D12 -1.48292 0.00008 -0.00055 -0.00023 -0.00078 -1.48370 D13 -1.24387 0.00004 -0.00069 0.00123 0.00054 -1.24333 D14 0.71689 -0.00003 -0.00032 0.00004 -0.00028 0.71661 D15 2.70636 0.00009 -0.00061 0.00052 -0.00009 2.70627 D16 3.02299 0.00004 -0.00057 0.00139 0.00082 3.02381 D17 -1.29943 -0.00004 -0.00021 0.00020 0.00000 -1.29943 D18 0.69004 0.00009 -0.00049 0.00068 0.00019 0.69023 D19 0.79362 0.00003 0.00177 0.00995 0.01172 0.80533 D20 -2.34816 0.00013 0.00246 0.02586 0.02832 -2.31984 D21 -1.32679 0.00001 0.00181 0.01035 0.01216 -1.31463 D22 1.81461 0.00010 0.00249 0.02627 0.02876 1.84338 D23 2.95032 -0.00004 0.00144 0.00755 0.00898 2.95930 D24 -0.19145 0.00005 0.00212 0.02346 0.02558 -0.16587 D25 -0.87390 -0.00001 -0.00175 -0.00947 -0.01122 -0.88513 D26 1.23547 -0.00001 -0.00199 -0.01082 -0.01281 1.22266 D27 -3.01033 0.00005 -0.00155 -0.00751 -0.00905 -3.01938 D28 2.26787 -0.00011 -0.00244 -0.02541 -0.02784 2.24003 D29 -1.90594 -0.00011 -0.00268 -0.02675 -0.02943 -1.93537 D30 0.13144 -0.00005 -0.00223 -0.02344 -0.02567 0.10578 D31 0.97478 0.00004 0.00035 0.00417 0.00452 0.97930 D32 -1.10199 -0.00003 0.00035 0.00400 0.00436 -1.09763 D33 -3.10985 0.00003 0.00031 0.00480 0.00512 -3.10474 D34 -1.11339 0.00001 0.00037 0.00370 0.00408 -1.10932 D35 3.09303 -0.00005 0.00037 0.00354 0.00391 3.09694 D36 1.08516 0.00001 0.00033 0.00434 0.00467 1.08983 D37 3.07380 0.00005 0.00025 0.00329 0.00354 3.07734 D38 0.99704 -0.00001 0.00025 0.00312 0.00338 1.00041 D39 -1.01083 0.00005 0.00021 0.00392 0.00413 -1.00670 D40 -0.95784 -0.00002 0.00062 -0.00024 0.00039 -0.95745 D41 -2.93178 0.00003 0.00025 0.00033 0.00059 -2.93119 D42 1.35369 0.00001 0.00052 0.00047 0.00099 1.35468 D43 1.12365 -0.00002 0.00076 -0.00059 0.00017 1.12382 D44 -0.85028 0.00002 0.00039 -0.00002 0.00037 -0.84991 D45 -2.84800 0.00000 0.00065 0.00012 0.00077 -2.84723 D46 3.13758 -0.00004 0.00056 -0.00126 -0.00070 3.13689 D47 1.16365 0.00001 0.00019 -0.00069 -0.00050 1.16315 D48 -0.83407 -0.00001 0.00046 -0.00056 -0.00010 -0.83417 D49 -1.34483 -0.00006 -0.00152 0.00212 0.00060 -1.34423 D50 2.88950 -0.00007 -0.00148 0.00183 0.00034 2.88984 D51 0.73903 -0.00002 -0.00165 0.00213 0.00048 0.73951 D52 2.67492 0.00000 -0.00177 0.00151 -0.00026 2.67466 D53 0.62606 -0.00002 -0.00173 0.00121 -0.00052 0.62555 D54 -1.52440 0.00003 -0.00190 0.00151 -0.00038 -1.52478 D55 0.66696 0.00003 -0.00165 0.00237 0.00072 0.66769 D56 -1.38189 0.00002 -0.00161 0.00208 0.00047 -1.38142 D57 2.75083 0.00006 -0.00177 0.00238 0.00060 2.75143 D58 3.09304 -0.00002 0.00158 0.00015 0.00172 3.09476 D59 -1.10034 -0.00004 0.00157 -0.00004 0.00153 -1.09880 D60 1.00261 0.00000 0.00153 0.00045 0.00198 1.00459 D61 -1.11046 0.00002 0.00145 0.00158 0.00303 -1.10743 D62 0.97935 -0.00001 0.00144 0.00139 0.00284 0.98218 D63 3.08229 0.00004 0.00140 0.00189 0.00329 3.08558 D64 0.92540 -0.00001 0.00176 -0.00063 0.00112 0.92653 D65 3.01521 -0.00004 0.00175 -0.00082 0.00093 3.01615 D66 -1.16503 0.00001 0.00171 -0.00033 0.00138 -1.16365 D67 -1.22884 0.00009 0.00083 -0.00249 -0.00166 -1.23050 D68 0.88541 0.00010 0.00098 -0.00163 -0.00065 0.88476 D69 2.96847 0.00011 0.00092 -0.00181 -0.00088 2.96758 D70 3.00803 -0.00011 0.00108 -0.00427 -0.00319 3.00484 D71 -1.16090 -0.00010 0.00123 -0.00341 -0.00218 -1.16308 D72 0.92216 -0.00009 0.00117 -0.00358 -0.00241 0.91974 D73 0.98597 -0.00002 0.00085 -0.00202 -0.00118 0.98479 D74 3.10022 -0.00001 0.00100 -0.00116 -0.00016 3.10006 D75 -1.09991 0.00000 0.00094 -0.00134 -0.00040 -1.10031 D76 1.02884 -0.00010 -0.00044 0.00108 0.00064 1.02948 D77 3.10979 -0.00009 -0.00045 0.00111 0.00067 3.11046 D78 -1.11013 -0.00009 -0.00044 0.00093 0.00049 -1.10964 D79 3.11520 0.00009 -0.00073 0.00249 0.00176 3.11696 D80 -1.08704 0.00010 -0.00074 0.00252 0.00178 -1.08525 D81 0.97622 0.00010 -0.00073 0.00234 0.00161 0.97783 D82 -1.14034 -0.00002 -0.00048 0.00034 -0.00014 -1.14048 D83 0.94062 -0.00001 -0.00048 0.00037 -0.00011 0.94050 D84 3.00388 -0.00001 -0.00048 0.00019 -0.00029 3.00359 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.045992 0.001800 NO RMS Displacement 0.005608 0.001200 NO Predicted change in Energy=-9.758410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006880 0.018253 -0.011981 2 6 0 0.005494 0.033993 1.528453 3 6 0 1.399808 0.018533 2.114616 4 6 0 2.379428 0.981968 1.483354 5 6 0 2.366046 0.814915 -0.041184 6 6 0 0.981965 0.986253 -0.687349 7 1 0 1.105516 0.624261 -1.714882 8 6 0 0.452910 2.446395 -0.866951 9 6 0 -0.519251 2.445463 -2.056468 10 1 0 -0.955167 3.437745 -2.194715 11 1 0 -0.004543 2.170955 -2.980469 12 1 0 -1.340199 1.741000 -1.904495 13 6 0 1.604403 3.397953 -1.206360 14 1 0 2.266386 3.556611 -0.351672 15 1 0 2.203534 3.014731 -2.036951 16 1 0 1.207588 4.371918 -1.502149 17 6 0 -0.305962 3.013862 0.339477 18 1 0 0.295888 3.033661 1.248965 19 1 0 -0.603304 4.043548 0.124582 20 1 0 -1.219876 2.450575 0.540324 21 1 0 2.704707 -0.202323 -0.266422 22 1 0 3.098189 1.481833 -0.496406 23 1 0 2.090652 2.001702 1.757327 24 1 0 3.367034 0.788596 1.901954 25 8 0 1.712575 -0.724114 3.012002 26 1 0 -0.475656 0.940657 1.905308 27 1 0 -0.539690 -0.818783 1.932935 28 1 0 0.251205 -0.995262 -0.333176 29 1 0 -1.026007 0.196251 -0.363732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540564 0.000000 3 C 2.549742 1.512593 0.000000 4 C 2.976447 2.556610 1.512069 0.000000 5 C 2.503258 2.940375 2.493052 1.533721 0.000000 6 C 1.539793 2.601936 2.993673 2.581641 1.537064 7 H 2.122391 3.475297 3.888260 3.461144 2.103937 8 C 2.615006 3.428969 3.959908 3.373418 2.646451 9 C 3.214623 4.352264 5.193334 4.803593 3.878788 10 H 4.166114 5.135209 5.983916 5.538823 4.748409 11 H 3.666886 4.989697 5.706576 5.198338 4.012223 12 H 2.885690 4.063237 5.160212 5.088151 4.250390 13 C 3.930032 4.620816 4.742491 3.697596 2.934250 14 H 4.219373 4.588610 4.399037 3.163682 2.761020 15 H 4.238552 5.140845 5.182537 4.068859 2.974675 16 H 4.759195 5.426525 5.663030 4.666713 4.016057 17 C 3.030949 3.223397 3.877211 3.556455 3.481364 18 H 3.282429 3.026623 3.325506 2.933517 3.297403 19 H 4.071532 4.291622 4.916649 4.485112 4.389600 20 H 2.773551 2.884059 3.905889 4.000138 3.984014 21 H 2.732417 3.250104 2.724129 2.137772 1.095535 22 H 3.466727 3.970021 3.441393 2.164702 1.089973 23 H 3.385877 2.876134 2.130230 1.094674 2.172313 24 H 3.954728 3.465383 2.123252 1.089947 2.185967 25 O 3.556980 2.385324 1.206089 2.385827 3.481031 26 H 2.178664 1.093419 2.100355 2.886391 3.446724 27 H 2.183394 1.089980 2.120320 3.459201 3.874198 28 H 1.094069 2.141355 2.887690 3.426157 2.799027 29 H 1.092717 2.161177 3.472517 3.952982 3.463063 6 7 8 9 10 6 C 0.000000 7 H 1.096416 0.000000 8 C 1.563384 2.113067 0.000000 9 C 2.501486 2.464412 1.536245 0.000000 10 H 3.469070 3.520277 2.174492 1.092592 0.000000 11 H 2.763171 2.286089 2.179928 1.092729 1.768008 12 H 2.728284 2.695289 2.188452 1.092392 1.763923 13 C 2.544229 2.863713 1.531861 2.477868 2.744053 14 H 2.892949 3.435788 2.187872 3.449747 3.713400 15 H 2.725506 2.650230 2.180961 2.781727 3.190803 16 H 3.489632 3.755078 2.163482 2.645840 2.455572 17 C 2.612341 3.452949 1.534072 2.471664 2.650146 18 H 2.900326 3.904497 2.201508 3.454898 3.686103 19 H 3.538271 4.242077 2.156299 2.705165 2.422796 20 H 2.915393 3.718712 2.186013 2.689652 2.919762 21 H 2.134884 2.310560 3.528020 4.539707 5.510271 22 H 2.181849 2.488144 2.839927 4.055644 4.810358 23 H 2.869975 3.863168 3.125185 4.642580 5.192096 24 H 3.525920 4.268837 4.348246 5.789432 6.517830 25 O 4.140573 4.952784 5.165768 6.380961 7.179681 26 H 2.974660 3.963078 3.288602 4.238161 4.824476 27 H 3.526964 4.253898 4.414295 5.154712 5.943748 28 H 2.141460 2.293865 3.488639 3.924529 4.957037 29 H 2.181922 2.559725 2.739266 2.860265 3.723547 11 12 13 14 15 11 H 0.000000 12 H 1.768207 0.000000 13 C 2.691040 3.450155 0.000000 14 H 3.740018 4.326102 1.092651 0.000000 15 H 2.545150 3.768021 1.093480 1.771370 0.000000 16 H 2.915293 3.684404 1.092502 1.763343 1.766318 17 C 3.438515 2.779432 2.487295 2.718315 3.456152 18 H 4.326966 3.780485 2.805984 2.591983 3.799568 19 H 3.675113 3.156248 2.657474 2.949414 3.689041 20 H 3.735130 2.548551 3.453257 3.764703 4.322077 21 H 4.509826 4.777138 3.880224 3.785363 3.706128 22 H 4.033907 4.663601 2.531195 2.239988 2.350205 23 H 5.183164 5.024703 3.312008 2.626118 3.928806 24 H 6.092331 6.128146 4.424616 3.735259 4.671658 25 O 6.873109 6.290323 5.898960 5.472259 6.301741 26 H 5.060276 3.987804 4.477435 4.410891 5.198196 27 H 5.776370 4.681792 5.677427 5.677813 6.162881 28 H 4.135033 3.533941 4.679096 4.978036 4.774357 29 H 3.433679 2.204295 4.228473 4.704468 4.601460 16 17 18 19 20 16 H 0.000000 17 C 2.743490 0.000000 18 H 3.192297 1.090772 0.000000 19 H 2.456300 1.093090 1.758595 0.000000 20 H 3.708886 1.092186 1.771920 1.758001 0.000000 21 H 4.969111 4.446919 4.309338 5.396595 4.805315 22 H 3.597011 3.825449 3.647929 4.544124 4.545212 23 H 4.125762 2.962857 2.131794 3.753983 3.555584 24 H 5.393637 4.569906 3.859876 5.432987 5.065170 25 O 6.826575 5.018899 4.385906 6.035818 4.978665 26 H 5.120315 2.603613 2.325237 3.579834 2.167232 27 H 6.464995 4.157271 4.000916 5.188107 3.618110 28 H 5.575643 4.103167 4.328670 5.131212 3.847190 29 H 4.870435 2.991974 3.521235 3.901132 2.436571 21 22 23 24 25 21 H 0.000000 22 H 1.744736 0.000000 23 H 3.054562 2.522837 0.000000 24 H 2.474359 2.510974 1.766832 0.000000 25 O 3.464774 4.369790 3.024438 2.501546 0.000000 26 H 4.017154 4.339755 2.780944 3.845698 2.963881 27 H 3.967783 4.942540 3.860657 4.224584 2.499208 28 H 2.579318 3.777296 4.090912 4.229225 3.660511 29 H 3.753206 4.321958 4.179965 4.978254 4.443252 26 27 28 29 26 H 0.000000 27 H 1.760822 0.000000 28 H 3.047444 2.406640 0.000000 29 H 2.450627 2.557631 1.746971 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379824 -1.280879 -0.842877 2 6 0 1.502241 -1.283016 0.212354 3 6 0 2.287494 0.009184 0.251525 4 6 0 1.457481 1.273038 0.241282 5 6 0 0.442292 1.220774 -0.907178 6 6 0 -0.483128 -0.006232 -0.882273 7 1 0 -0.976547 -0.005167 -1.861387 8 6 0 -1.670675 0.014806 0.134319 9 6 0 -2.783198 -0.880519 -0.432017 10 1 0 -3.621041 -0.937506 0.266932 11 1 0 -3.159126 -0.483863 -1.378272 12 1 0 -2.429219 -1.898722 -0.608880 13 6 0 -2.236587 1.431690 0.271356 14 1 0 -1.546330 2.096414 0.796308 15 1 0 -2.454254 1.867927 -0.707427 16 1 0 -3.168631 1.406820 0.840773 17 6 0 -1.333765 -0.510783 1.535613 18 1 0 -0.530307 0.048100 2.017160 19 1 0 -2.217128 -0.423953 2.173560 20 1 0 -1.056414 -1.566915 1.512541 21 1 0 1.005347 1.182499 -1.846167 22 1 0 -0.132247 2.146439 -0.940187 23 1 0 0.940942 1.358271 1.202653 24 1 0 2.131713 2.124064 0.145619 25 8 0 3.493247 0.029291 0.271644 26 1 0 1.085031 -1.418915 1.213869 27 1 0 2.203642 -2.098486 0.035995 28 1 0 0.850194 -1.392056 -1.824395 29 1 0 -0.243480 -2.167653 -0.704469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268106 0.7375458 0.6743344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.9727228948 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000733 0.000035 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.056046445 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129406 -0.000179576 -0.000021335 2 6 -0.000359200 0.000205592 0.000428284 3 6 0.000297399 -0.000795252 -0.000815374 4 6 0.000128683 0.000316199 0.000359496 5 6 0.000020243 -0.000118153 0.000004842 6 6 -0.000052583 0.000285798 -0.000426888 7 1 0.000011505 0.000036104 0.000128958 8 6 -0.000095949 -0.000045744 -0.000172204 9 6 -0.000158111 -0.000063940 -0.000113502 10 1 0.000026886 -0.000127645 0.000024429 11 1 -0.000075360 0.000052584 0.000065233 12 1 0.000102928 0.000132512 -0.000098314 13 6 0.000184324 0.000044861 -0.000001317 14 1 -0.000031647 -0.000038290 -0.000130670 15 1 -0.000012603 0.000055930 0.000122984 16 1 0.000035477 -0.000092811 0.000045195 17 6 -0.000126771 0.000049717 0.000236096 18 1 -0.000092275 -0.000017181 -0.000065808 19 1 0.000039947 -0.000131856 0.000006990 20 1 0.000143647 0.000076392 0.000005685 21 1 -0.000005170 0.000088534 0.000115171 22 1 -0.000083839 -0.000004244 0.000173793 23 1 0.000061698 -0.000030871 -0.000083732 24 1 -0.000135480 0.000044852 -0.000062863 25 8 -0.000075585 0.000284269 0.000119971 26 1 -0.000013822 -0.000066506 -0.000093581 27 1 0.000042374 0.000106460 -0.000040299 28 1 -0.000061009 0.000033174 0.000142049 29 1 0.000154890 -0.000100911 0.000146710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815374 RMS 0.000185970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217402 RMS 0.000083163 Search for a local minimum. Step number 9 out of a maximum of 174 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 3 2 4 5 6 7 8 9 DE= -7.69D-06 DEPred=-9.76D-06 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 6.0000D-01 2.2898D-01 Trust test= 7.89D-01 RLast= 7.63D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00116 0.00231 0.00243 0.00305 0.00483 Eigenvalues --- 0.00676 0.01066 0.01526 0.02234 0.03088 Eigenvalues --- 0.03663 0.03755 0.04086 0.04528 0.04860 Eigenvalues --- 0.05005 0.05134 0.05146 0.05276 0.05331 Eigenvalues --- 0.05452 0.05521 0.05536 0.05599 0.05641 Eigenvalues --- 0.05895 0.06030 0.06870 0.08067 0.08502 Eigenvalues --- 0.08714 0.08868 0.09306 0.09474 0.10217 Eigenvalues --- 0.12612 0.15205 0.15301 0.15586 0.15646 Eigenvalues --- 0.15990 0.16000 0.16000 0.16011 0.16042 Eigenvalues --- 0.16099 0.16194 0.16567 0.18332 0.22015 Eigenvalues --- 0.24327 0.24974 0.27156 0.27442 0.27951 Eigenvalues --- 0.28141 0.28314 0.28863 0.29802 0.30147 Eigenvalues --- 0.30356 0.31497 0.31712 0.31848 0.31899 Eigenvalues --- 0.31980 0.32046 0.32171 0.32175 0.32182 Eigenvalues --- 0.32189 0.32220 0.32226 0.32326 0.32370 Eigenvalues --- 0.32550 0.32631 0.33062 0.33487 0.37244 Eigenvalues --- 0.99791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.27317359D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71729 0.55009 -0.16077 -0.04869 -0.05792 Iteration 1 RMS(Cart)= 0.00510848 RMS(Int)= 0.00002484 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00001198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91124 -0.00004 0.00002 0.00047 0.00048 2.91173 R2 2.90979 0.00022 -0.00027 0.00028 0.00002 2.90981 R3 2.06749 -0.00009 0.00010 -0.00030 -0.00021 2.06728 R4 2.06494 -0.00020 0.00023 -0.00058 -0.00034 2.06459 R5 2.85839 0.00002 -0.00002 -0.00067 -0.00071 2.85768 R6 2.06626 -0.00008 0.00019 -0.00051 -0.00033 2.06594 R7 2.05976 -0.00012 0.00010 -0.00043 -0.00032 2.05944 R8 2.85740 0.00000 -0.00005 -0.00050 -0.00056 2.85684 R9 2.27918 -0.00011 0.00005 -0.00017 -0.00012 2.27906 R10 2.89831 -0.00015 0.00004 0.00091 0.00095 2.89926 R11 2.06863 -0.00007 0.00009 -0.00057 -0.00047 2.06816 R12 2.05970 -0.00015 0.00015 -0.00051 -0.00036 2.05934 R13 2.90463 0.00008 -0.00001 -0.00012 -0.00012 2.90451 R14 2.07026 -0.00010 0.00009 -0.00026 -0.00016 2.07010 R15 2.05975 -0.00014 0.00021 -0.00042 -0.00021 2.05954 R16 2.07193 -0.00013 0.00017 -0.00023 -0.00007 2.07186 R17 2.95437 -0.00006 -0.00081 0.00066 -0.00015 2.95421 R18 2.90308 0.00015 -0.00028 0.00045 0.00017 2.90325 R19 2.89480 0.00012 0.00001 -0.00027 -0.00026 2.89453 R20 2.89898 0.00015 -0.00007 0.00008 0.00001 2.89899 R21 2.06470 -0.00013 0.00009 -0.00035 -0.00025 2.06445 R22 2.06496 -0.00011 0.00013 -0.00033 -0.00020 2.06476 R23 2.06432 -0.00018 0.00019 -0.00038 -0.00019 2.06413 R24 2.06481 -0.00012 0.00016 -0.00029 -0.00013 2.06469 R25 2.06638 -0.00012 0.00012 -0.00031 -0.00019 2.06619 R26 2.06453 -0.00011 0.00010 -0.00033 -0.00023 2.06430 R27 2.06126 -0.00010 0.00011 -0.00020 -0.00010 2.06116 R28 2.06564 -0.00013 0.00011 -0.00030 -0.00019 2.06545 R29 2.06393 -0.00017 0.00019 -0.00036 -0.00017 2.06376 A1 2.01196 0.00008 -0.00009 -0.00058 -0.00070 2.01126 A2 1.87667 -0.00009 0.00048 -0.00082 -0.00034 1.87633 A3 1.90467 -0.00011 0.00003 0.00008 0.00012 1.90479 A4 1.87770 0.00007 -0.00037 0.00119 0.00082 1.87852 A5 1.93408 0.00003 -0.00013 0.00011 0.00000 1.93408 A6 1.85085 0.00000 0.00012 0.00005 0.00017 1.85102 A7 1.97663 -0.00019 0.00015 -0.00490 -0.00481 1.97183 A8 1.92790 0.00001 -0.00001 -0.00058 -0.00058 1.92732 A9 1.93804 0.00003 0.00007 -0.00012 -0.00004 1.93801 A10 1.85516 0.00013 0.00000 0.00298 0.00299 1.85814 A11 1.88521 0.00006 -0.00017 0.00126 0.00110 1.88632 A12 1.87628 -0.00003 -0.00004 0.00183 0.00178 1.87806 A13 2.01408 0.00017 -0.00010 -0.00251 -0.00269 2.01139 A14 2.13373 -0.00005 0.00006 0.00152 0.00162 2.13535 A15 2.13525 -0.00011 0.00009 0.00102 0.00115 2.13640 A16 1.91764 -0.00016 0.00008 -0.00499 -0.00496 1.91268 A17 1.89457 0.00013 -0.00012 0.00304 0.00292 1.89749 A18 1.88984 0.00004 -0.00010 0.00145 0.00137 1.89121 A19 1.92617 0.00000 0.00002 -0.00109 -0.00105 1.92512 A20 1.95017 0.00002 0.00014 0.00006 0.00022 1.95039 A21 1.88407 -0.00002 -0.00003 0.00180 0.00175 1.88583 A22 1.99719 0.00012 -0.00004 -0.00048 -0.00053 1.99665 A23 1.87843 -0.00010 0.00030 -0.00043 -0.00013 1.87830 A24 1.92052 -0.00010 0.00005 -0.00003 0.00003 1.92055 A25 1.87071 0.00003 -0.00026 0.00101 0.00075 1.87145 A26 1.94022 -0.00001 -0.00004 -0.00009 -0.00011 1.94010 A27 1.84900 0.00005 -0.00002 0.00009 0.00007 1.84907 A28 1.90055 -0.00014 0.00073 0.00011 0.00082 1.90138 A29 1.85028 0.00001 0.00005 0.00050 0.00055 1.85083 A30 2.00447 0.00019 -0.00064 0.00029 -0.00033 2.00414 A31 1.82937 0.00005 0.00034 -0.00027 0.00007 1.82945 A32 2.04556 -0.00010 -0.00011 -0.00104 -0.00114 2.04442 A33 1.81195 -0.00001 -0.00034 0.00054 0.00020 1.81215 A34 1.87815 0.00012 -0.00087 0.00174 0.00087 1.87902 A35 1.92969 -0.00012 0.00000 -0.00050 -0.00049 1.92919 A36 2.00704 -0.00005 -0.00019 0.00021 0.00001 2.00705 A37 1.88021 0.00001 0.00031 -0.00028 0.00004 1.88025 A38 1.87142 -0.00002 0.00022 -0.00032 -0.00009 1.87132 A39 1.89264 0.00007 0.00055 -0.00086 -0.00031 1.89233 A40 1.92826 -0.00003 0.00000 -0.00027 -0.00027 1.92799 A41 1.93566 0.00004 -0.00020 0.00057 0.00037 1.93602 A42 1.94791 0.00011 -0.00013 0.00043 0.00030 1.94821 A43 1.88503 -0.00002 0.00017 -0.00038 -0.00022 1.88481 A44 1.87910 -0.00005 0.00018 -0.00032 -0.00014 1.87896 A45 1.88559 -0.00006 0.00001 -0.00007 -0.00006 1.88553 A46 1.95228 0.00003 -0.00008 0.00021 0.00013 1.95241 A47 1.94171 0.00005 0.00003 0.00008 0.00011 1.94182 A48 1.91850 0.00000 -0.00008 0.00002 -0.00006 1.91844 A49 1.88925 -0.00007 0.00009 -0.00008 0.00002 1.88926 A50 1.87799 -0.00001 0.00008 -0.00027 -0.00019 1.87780 A51 1.88157 0.00000 -0.00004 0.00002 -0.00002 1.88155 A52 1.97087 0.00003 -0.00014 0.00042 0.00028 1.97115 A53 1.90541 -0.00004 0.00002 0.00001 0.00003 1.90544 A54 1.94741 0.00003 -0.00007 0.00034 0.00027 1.94768 A55 1.87226 0.00000 0.00006 -0.00022 -0.00016 1.87210 A56 1.89413 -0.00005 0.00007 -0.00031 -0.00024 1.89389 A57 1.86958 0.00001 0.00008 -0.00030 -0.00022 1.86936 D1 -0.79103 -0.00006 0.00042 -0.00808 -0.00765 -0.79867 D2 1.28754 -0.00001 0.00050 -0.00794 -0.00744 1.28010 D3 -2.91566 -0.00002 0.00048 -0.00611 -0.00561 -2.92128 D4 1.30276 0.00002 0.00023 -0.00753 -0.00729 1.29547 D5 -2.90186 0.00006 0.00031 -0.00739 -0.00709 -2.90894 D6 -0.82187 0.00006 0.00030 -0.00556 -0.00526 -0.82713 D7 -2.98022 -0.00008 0.00063 -0.00785 -0.00721 -2.98743 D8 -0.90165 -0.00003 0.00072 -0.00772 -0.00700 -0.90866 D9 1.17833 -0.00004 0.00070 -0.00588 -0.00518 1.17315 D10 0.84989 0.00000 -0.00098 -0.00052 -0.00150 0.84838 D11 2.80983 0.00000 -0.00023 -0.00054 -0.00077 2.80906 D12 -1.48370 0.00010 -0.00095 0.00059 -0.00036 -1.48405 D13 -1.24333 0.00001 -0.00126 0.00003 -0.00122 -1.24456 D14 0.71661 0.00001 -0.00051 0.00001 -0.00049 0.71612 D15 2.70627 0.00011 -0.00122 0.00114 -0.00008 2.70619 D16 3.02381 -0.00006 -0.00112 -0.00077 -0.00189 3.02192 D17 -1.29943 -0.00005 -0.00037 -0.00079 -0.00116 -1.30059 D18 0.69023 0.00005 -0.00108 0.00034 -0.00074 0.68948 D19 0.80533 0.00017 0.00047 0.01772 0.01818 0.82351 D20 -2.31984 -0.00008 -0.00379 0.01565 0.01185 -2.30799 D21 -1.31463 0.00018 0.00040 0.01937 0.01978 -1.29485 D22 1.84338 -0.00006 -0.00386 0.01730 0.01345 1.85683 D23 2.95930 0.00012 0.00053 0.01518 0.01571 2.97501 D24 -0.16587 -0.00012 -0.00372 0.01311 0.00938 -0.15649 D25 -0.88513 -0.00015 -0.00046 -0.01646 -0.01691 -0.90203 D26 1.22266 -0.00017 -0.00045 -0.01893 -0.01940 1.20326 D27 -3.01938 -0.00011 -0.00062 -0.01437 -0.01498 -3.03436 D28 2.24003 0.00009 0.00380 -0.01438 -0.01057 2.22946 D29 -1.93537 0.00007 0.00381 -0.01685 -0.01306 -1.94843 D30 0.10578 0.00014 0.00364 -0.01229 -0.00864 0.09713 D31 0.97930 0.00005 -0.00046 0.00594 0.00546 0.98476 D32 -1.09763 0.00001 -0.00032 0.00527 0.00493 -1.09269 D33 -3.10474 0.00006 -0.00050 0.00542 0.00491 -3.09983 D34 -1.10932 0.00000 -0.00038 0.00602 0.00564 -1.10368 D35 3.09694 -0.00004 -0.00024 0.00535 0.00511 3.10205 D36 1.08983 0.00001 -0.00041 0.00550 0.00509 1.09492 D37 3.07734 0.00001 -0.00045 0.00445 0.00399 3.08134 D38 1.00041 -0.00004 -0.00031 0.00378 0.00347 1.00388 D39 -1.00670 0.00001 -0.00048 0.00393 0.00344 -1.00325 D40 -0.95745 -0.00001 0.00098 0.00155 0.00253 -0.95492 D41 -2.93119 0.00001 0.00044 0.00106 0.00151 -2.92968 D42 1.35468 0.00003 0.00069 0.00112 0.00181 1.35649 D43 1.12382 -0.00004 0.00116 0.00141 0.00257 1.12639 D44 -0.84991 -0.00002 0.00062 0.00093 0.00154 -0.84837 D45 -2.84723 0.00000 0.00086 0.00098 0.00184 -2.84538 D46 3.13689 0.00004 0.00097 0.00205 0.00302 3.13990 D47 1.16315 0.00006 0.00043 0.00156 0.00199 1.16514 D48 -0.83417 0.00008 0.00068 0.00162 0.00229 -0.83187 D49 -1.34423 -0.00008 -0.00160 -0.00100 -0.00260 -1.34683 D50 2.88984 -0.00010 -0.00146 -0.00142 -0.00288 2.88696 D51 0.73951 -0.00005 -0.00206 -0.00003 -0.00209 0.73742 D52 2.67466 0.00003 -0.00193 -0.00041 -0.00233 2.67233 D53 0.62555 0.00001 -0.00179 -0.00083 -0.00261 0.62293 D54 -1.52478 0.00006 -0.00239 0.00057 -0.00182 -1.52660 D55 0.66769 0.00002 -0.00206 0.00009 -0.00198 0.66571 D56 -1.38142 0.00000 -0.00193 -0.00033 -0.00226 -1.38368 D57 2.75143 0.00005 -0.00252 0.00106 -0.00146 2.74997 D58 3.09476 0.00002 0.00233 -0.00288 -0.00055 3.09421 D59 -1.09880 0.00000 0.00241 -0.00317 -0.00077 -1.09957 D60 1.00459 0.00003 0.00219 -0.00258 -0.00039 1.00420 D61 -1.10743 -0.00005 0.00203 -0.00267 -0.00064 -1.10808 D62 0.98218 -0.00007 0.00210 -0.00296 -0.00085 0.98133 D63 3.08558 -0.00004 0.00189 -0.00237 -0.00048 3.08510 D64 0.92653 0.00002 0.00294 -0.00397 -0.00103 0.92550 D65 3.01615 0.00000 0.00302 -0.00427 -0.00124 3.01490 D66 -1.16365 0.00003 0.00281 -0.00368 -0.00087 -1.16452 D67 -1.23050 0.00008 0.00045 0.00151 0.00196 -1.22854 D68 0.88476 0.00005 0.00054 0.00161 0.00215 0.88691 D69 2.96758 0.00007 0.00046 0.00170 0.00216 2.96974 D70 3.00484 0.00000 0.00132 -0.00015 0.00117 3.00601 D71 -1.16308 -0.00004 0.00140 -0.00005 0.00136 -1.16172 D72 0.91974 -0.00002 0.00132 0.00004 0.00136 0.92111 D73 0.98479 -0.00002 0.00061 0.00081 0.00142 0.98621 D74 3.10006 -0.00005 0.00069 0.00091 0.00160 3.10166 D75 -1.10031 -0.00003 0.00061 0.00100 0.00161 -1.09869 D76 1.02948 -0.00009 0.00006 -0.00031 -0.00026 1.02922 D77 3.11046 -0.00009 0.00006 -0.00032 -0.00026 3.11020 D78 -1.10964 -0.00008 0.00012 -0.00048 -0.00035 -1.10999 D79 3.11696 0.00002 -0.00101 0.00180 0.00079 3.11775 D80 -1.08525 0.00002 -0.00101 0.00180 0.00079 -1.08446 D81 0.97783 0.00003 -0.00094 0.00164 0.00070 0.97853 D82 -1.14048 0.00005 -0.00025 0.00087 0.00063 -1.13985 D83 0.94050 0.00006 -0.00025 0.00087 0.00063 0.94113 D84 3.00359 0.00006 -0.00018 0.00071 0.00053 3.00412 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.030979 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-8.768594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007875 0.018915 -0.009015 2 6 0 0.006577 0.037187 1.531628 3 6 0 1.403897 0.010906 2.109221 4 6 0 2.378157 0.983563 1.484547 5 6 0 2.365533 0.816244 -0.040474 6 6 0 0.981116 0.985414 -0.686343 7 1 0 1.104539 0.622134 -1.713400 8 6 0 0.452367 2.445397 -0.867414 9 6 0 -0.517999 2.445296 -2.058512 10 1 0 -0.953404 3.437682 -2.196567 11 1 0 -0.002225 2.171595 -2.982034 12 1 0 -1.339380 1.741078 -1.908493 13 6 0 1.604861 3.396259 -1.204740 14 1 0 2.266284 3.553470 -0.349437 15 1 0 2.204282 3.013676 -2.035286 16 1 0 1.209124 4.370822 -1.499545 17 6 0 -0.307999 3.013586 0.337743 18 1 0 0.292365 3.033762 1.248143 19 1 0 -0.604785 4.043154 0.122039 20 1 0 -1.222353 2.450893 0.537760 21 1 0 2.706404 -0.200243 -0.265346 22 1 0 3.096279 1.484602 -0.495562 23 1 0 2.082058 2.001241 1.757347 24 1 0 3.366613 0.795816 1.903200 25 8 0 1.720832 -0.740507 2.997719 26 1 0 -0.466707 0.948441 1.906869 27 1 0 -0.543408 -0.811305 1.938153 28 1 0 0.248686 -0.995410 -0.328497 29 1 0 -1.027050 0.197485 -0.359769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540819 0.000000 3 C 2.545602 1.512220 0.000000 4 C 2.975637 2.553867 1.511774 0.000000 5 C 2.503955 2.939916 2.488876 1.534223 0.000000 6 C 1.539804 2.601587 2.990584 2.581567 1.537003 7 H 2.122797 3.475326 3.882738 3.461155 2.103917 8 C 2.614668 3.428353 3.961378 3.373031 2.645407 9 C 3.216829 4.354684 5.195185 4.803920 3.878279 10 H 4.167419 5.136572 5.986609 5.538285 4.747213 11 H 3.670546 4.992887 5.706719 5.198845 4.011987 12 H 2.889078 4.068080 5.163438 5.089855 4.251023 13 C 3.929011 4.617964 4.741661 3.694774 2.930976 14 H 4.216725 4.583550 4.397553 3.159183 2.756396 15 H 4.238869 5.139287 5.180173 4.067040 2.972203 16 H 4.758347 5.423516 5.663039 4.663150 4.012630 17 C 3.029583 3.222309 3.883917 3.556906 3.481255 18 H 3.280228 3.023492 3.333859 2.934234 3.297870 19 H 4.070378 4.290510 4.923690 4.485027 4.388867 20 H 2.772804 2.885138 3.914105 4.001641 3.984892 21 H 2.735150 3.251854 2.716557 2.138052 1.095448 22 H 3.467093 3.968724 3.438144 2.165080 1.089861 23 H 3.378975 2.866371 2.131936 1.094423 2.171804 24 H 3.955668 3.464596 2.123860 1.089755 2.186423 25 O 3.550436 2.385980 1.206025 2.386249 3.474151 26 H 2.178339 1.093247 2.102161 2.876254 3.439652 27 H 2.183466 1.089810 2.120683 3.458736 3.876315 28 H 1.093959 2.141246 2.879176 3.426092 2.801087 29 H 1.092536 2.161356 3.469904 3.951563 3.463299 6 7 8 9 10 6 C 0.000000 7 H 1.096381 0.000000 8 C 1.563302 2.113129 0.000000 9 C 2.502289 2.464885 1.536335 0.000000 10 H 3.469404 3.520781 2.174275 1.092459 0.000000 11 H 2.764812 2.288054 2.180193 1.092625 1.767676 12 H 2.729355 2.694965 2.188668 1.092289 1.763641 13 C 2.543613 2.864407 1.531721 2.477860 2.744113 14 H 2.891380 3.435518 2.187789 3.449815 3.713717 15 H 2.725735 2.651890 2.180842 2.781081 3.190106 16 H 3.489166 3.756240 2.163223 2.646328 2.456241 17 C 2.612289 3.452753 1.534079 2.471658 2.649365 18 H 2.900405 3.904654 2.201671 3.454989 3.685258 19 H 3.538127 4.241935 2.156250 2.704715 2.421584 20 H 2.915705 3.718402 2.186145 2.690125 2.919355 21 H 2.135331 2.310657 3.527404 4.539945 5.509838 22 H 2.181628 2.488777 2.837547 4.053240 4.807065 23 H 2.866287 3.860514 3.121304 4.638778 5.187565 24 H 3.525943 4.269302 4.346291 5.788450 6.515374 25 O 4.135009 4.942798 5.167034 6.381785 7.182577 26 H 2.970237 3.960006 3.283629 4.238803 4.824042 27 H 3.527088 4.254917 4.412355 5.155524 5.942886 28 H 2.142002 2.294971 3.488706 3.926731 4.958530 29 H 2.181792 2.560531 2.738520 2.863131 3.725336 11 12 13 14 15 11 H 0.000000 12 H 1.767998 0.000000 13 C 2.690967 3.450137 0.000000 14 H 3.739824 4.326226 1.092584 0.000000 15 H 2.544426 3.767376 1.093381 1.771245 0.000000 16 H 2.915775 3.684788 1.092378 1.763066 1.766126 17 C 3.438513 2.780036 2.486911 2.718570 3.455839 18 H 4.327184 3.781267 2.805475 2.592049 3.799571 19 H 3.674382 3.156302 2.657320 2.950444 3.688459 20 H 3.735729 2.549841 3.452994 3.764756 4.321935 21 H 4.510287 4.778810 3.876943 3.780362 3.703254 22 H 4.031778 4.662319 2.526202 2.233934 2.346163 23 H 5.180250 5.021186 3.308739 2.623336 3.927344 24 H 6.091580 6.129347 4.418752 3.726896 4.667075 25 O 6.870715 6.292383 5.898047 5.471674 6.297520 26 H 5.060951 3.993347 4.468257 4.398447 5.190373 27 H 5.779171 4.684540 5.674190 5.672628 6.161859 28 H 4.139341 3.536483 4.679078 4.976289 4.776009 29 H 3.438555 2.208796 4.227658 4.702000 4.602152 16 17 18 19 20 16 H 0.000000 17 C 2.742149 0.000000 18 H 3.190293 1.090721 0.000000 19 H 2.455029 1.092987 1.758369 0.000000 20 H 3.707941 1.092096 1.771652 1.757700 0.000000 21 H 4.965857 4.447363 4.310107 5.396338 4.807145 22 H 3.591602 3.823780 3.647237 4.541530 4.544453 23 H 4.121199 2.958461 2.128001 3.750036 3.550875 24 H 5.386474 4.568581 3.858562 5.430445 5.065799 25 O 6.827366 5.028404 4.398482 6.046606 4.989867 26 H 5.111239 2.598494 2.314881 3.575183 2.168599 27 H 6.460928 4.152893 3.994893 5.183417 3.614416 28 H 5.575863 4.101929 4.326884 5.130158 3.845954 29 H 4.869940 2.988977 3.517202 3.898669 2.433424 21 22 23 24 25 21 H 0.000000 22 H 1.744621 0.000000 23 H 3.054116 2.524115 0.000000 24 H 2.476005 2.510292 1.767598 0.000000 25 O 3.451208 4.364170 3.030873 2.503369 0.000000 26 H 4.013307 4.330590 2.761693 3.836359 2.971166 27 H 3.973674 4.943833 3.851776 4.227568 2.500895 28 H 2.583923 3.779835 4.085574 4.232071 3.646354 29 H 3.755767 4.321684 4.171603 4.978283 4.438852 26 27 28 29 26 H 0.000000 27 H 1.761695 0.000000 28 H 3.047492 2.408113 0.000000 29 H 2.452665 2.555780 1.746848 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382258 -1.281080 -0.838502 2 6 0 1.501255 -1.282014 0.220728 3 6 0 2.288419 0.008870 0.249004 4 6 0 1.456705 1.271293 0.250246 5 6 0 0.444196 1.221319 -0.901349 6 6 0 -0.480395 -0.006319 -0.881053 7 1 0 -0.970379 -0.004601 -1.861851 8 6 0 -1.671214 0.014559 0.131582 9 6 0 -2.784096 -0.877636 -0.439214 10 1 0 -3.623406 -0.934383 0.257783 11 1 0 -3.157496 -0.478567 -1.385335 12 1 0 -2.431913 -1.896135 -0.617320 13 6 0 -2.234511 1.432258 0.269400 14 1 0 -1.543923 2.095064 0.796200 15 1 0 -2.449957 1.870080 -0.709056 16 1 0 -3.167294 1.408501 0.837416 17 6 0 -1.339625 -0.513731 1.533137 18 1 0 -0.536958 0.042989 2.018381 19 1 0 -2.224817 -0.426598 2.168324 20 1 0 -1.063850 -1.570173 1.509612 21 1 0 1.009777 1.186024 -1.838834 22 1 0 -0.130958 2.146507 -0.933350 23 1 0 0.936577 1.348267 1.210092 24 1 0 2.128273 2.124843 0.160713 25 8 0 3.494232 0.029280 0.258847 26 1 0 1.079490 -1.409703 1.221227 27 1 0 2.200233 -2.100682 0.050735 28 1 0 0.856264 -1.393251 -1.818033 29 1 0 -0.241466 -2.167532 -0.701360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0303238 0.7376252 0.6741892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 677.0906687773 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.29D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 0.000442 0.000164 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -467.056049914 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052586 -0.000160932 0.000014111 2 6 -0.000191470 -0.000227658 -0.000116518 3 6 -0.000162981 0.000495925 0.000431554 4 6 0.000240127 -0.000207838 -0.000270535 5 6 0.000226885 -0.000050184 0.000062671 6 6 -0.000094677 0.000293888 -0.000417276 7 1 -0.000015851 0.000009433 0.000108619 8 6 -0.000079662 0.000000361 -0.000173594 9 6 -0.000094547 -0.000089164 -0.000021226 10 1 -0.000004591 -0.000046874 0.000013443 11 1 -0.000016233 0.000009733 0.000029714 12 1 0.000063700 0.000053829 -0.000052912 13 6 0.000158626 0.000153089 -0.000029774 14 1 -0.000035906 -0.000008451 -0.000108243 15 1 0.000021979 0.000032258 0.000082862 16 1 -0.000000790 -0.000020217 0.000001650 17 6 -0.000148022 0.000089743 0.000255591 18 1 -0.000063428 0.000021559 -0.000072714 19 1 0.000031294 -0.000071791 -0.000025838 20 1 0.000090616 0.000017348 0.000011600 21 1 -0.000006386 0.000037763 0.000106688 22 1 -0.000045981 -0.000033956 0.000122836 23 1 -0.000005236 -0.000070590 0.000088664 24 1 -0.000028467 0.000029659 -0.000055933 25 8 0.000042916 -0.000070924 -0.000156124 26 1 0.000080503 -0.000123931 0.000053054 27 1 -0.000025001 0.000024950 -0.000034778 28 1 -0.000031031 -0.000022831 0.000090805 29 1 0.000041025 -0.000064198 0.000061603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495925 RMS 0.000130820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330687 RMS 0.000070184 Search for a local minimum. Step number 10 out of a maximum of 174 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 3 2 4 5 6 7 8 9 10 DE= -3.47D-06 DEPred=-8.77D-06 R= 3.96D-01 Trust test= 3.96D-01 RLast= 5.88D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00135 0.00235 0.00244 0.00314 0.00488 Eigenvalues --- 0.00667 0.01086 0.01702 0.02242 0.03464 Eigenvalues --- 0.03756 0.03916 0.04403 0.04530 0.04882 Eigenvalues --- 0.05023 0.05111 0.05148 0.05287 0.05330 Eigenvalues --- 0.05450 0.05515 0.05534 0.05602 0.05652 Eigenvalues --- 0.05939 0.06040 0.06914 0.08054 0.08680 Eigenvalues --- 0.08732 0.08833 0.09233 0.09418 0.10191 Eigenvalues --- 0.12686 0.15175 0.15379 0.15512 0.15689 Eigenvalues --- 0.15992 0.16000 0.16001 0.16011 0.16043 Eigenvalues --- 0.16062 0.16223 0.16504 0.18459 0.22013 Eigenvalues --- 0.24663 0.24978 0.27337 0.27454 0.27994 Eigenvalues --- 0.28215 0.28515 0.28909 0.29774 0.30348 Eigenvalues --- 0.30560 0.31586 0.31694 0.31848 0.31914 Eigenvalues --- 0.31976 0.32081 0.32165 0.32175 0.32184 Eigenvalues --- 0.32196 0.32214 0.32228 0.32255 0.32335 Eigenvalues --- 0.32375 0.32632 0.32879 0.33206 0.37490 Eigenvalues --- 0.99742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.94994702D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62091 0.30427 -0.05244 0.09962 0.02765 Iteration 1 RMS(Cart)= 0.00277162 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91173 0.00002 -0.00030 0.00002 -0.00029 2.91144 R2 2.90981 0.00033 0.00040 0.00031 0.00071 2.91051 R3 2.06728 -0.00002 0.00002 -0.00008 -0.00006 2.06722 R4 2.06459 -0.00006 0.00003 -0.00020 -0.00017 2.06442 R5 2.85768 0.00007 0.00041 -0.00005 0.00037 2.85805 R6 2.06594 -0.00012 0.00010 -0.00024 -0.00014 2.06580 R7 2.05944 -0.00002 0.00008 -0.00014 -0.00006 2.05938 R8 2.85684 0.00005 0.00033 -0.00003 0.00031 2.85715 R9 2.27906 -0.00006 0.00003 -0.00005 -0.00002 2.27904 R10 2.89926 -0.00010 -0.00064 0.00009 -0.00056 2.89871 R11 2.06816 -0.00005 0.00021 -0.00022 -0.00002 2.06814 R12 2.05934 -0.00005 0.00008 -0.00020 -0.00012 2.05922 R13 2.90451 0.00029 0.00027 0.00046 0.00072 2.90523 R14 2.07010 -0.00005 -0.00001 -0.00014 -0.00015 2.06995 R15 2.05954 -0.00011 0.00001 -0.00024 -0.00024 2.05930 R16 2.07186 -0.00011 -0.00015 -0.00013 -0.00027 2.07159 R17 2.95421 0.00018 0.00051 -0.00047 0.00003 2.95425 R18 2.90325 0.00005 0.00017 -0.00009 0.00008 2.90333 R19 2.89453 0.00023 0.00028 0.00036 0.00064 2.89517 R20 2.89899 0.00020 0.00013 0.00038 0.00052 2.89950 R21 2.06445 -0.00004 0.00006 -0.00017 -0.00012 2.06433 R22 2.06476 -0.00004 0.00001 -0.00012 -0.00011 2.06466 R23 2.06413 -0.00009 -0.00006 -0.00021 -0.00026 2.06386 R24 2.06469 -0.00011 -0.00004 -0.00021 -0.00025 2.06443 R25 2.06619 -0.00006 0.00000 -0.00015 -0.00015 2.06604 R26 2.06430 -0.00002 0.00006 -0.00015 -0.00009 2.06421 R27 2.06116 -0.00009 -0.00004 -0.00020 -0.00024 2.06092 R28 2.06545 -0.00007 0.00001 -0.00020 -0.00020 2.06525 R29 2.06376 -0.00009 -0.00005 -0.00020 -0.00025 2.06351 A1 2.01126 0.00012 0.00035 0.00035 0.00071 2.01198 A2 1.87633 -0.00011 0.00005 -0.00065 -0.00061 1.87573 A3 1.90479 -0.00007 -0.00036 -0.00018 -0.00054 1.90425 A4 1.87852 0.00005 -0.00015 0.00031 0.00016 1.87868 A5 1.93408 -0.00002 0.00012 0.00030 0.00042 1.93450 A6 1.85102 0.00001 -0.00003 -0.00021 -0.00024 1.85078 A7 1.97183 -0.00009 0.00235 -0.00118 0.00120 1.97303 A8 1.92732 0.00008 0.00021 0.00046 0.00067 1.92799 A9 1.93801 0.00001 0.00025 -0.00028 -0.00004 1.93797 A10 1.85814 -0.00002 -0.00164 0.00057 -0.00108 1.85707 A11 1.88632 0.00006 -0.00061 0.00050 -0.00012 1.88620 A12 1.87806 -0.00003 -0.00079 0.00000 -0.00078 1.87727 A13 2.01139 0.00013 0.00145 -0.00005 0.00145 2.01283 A14 2.13535 -0.00005 -0.00087 0.00013 -0.00076 2.13460 A15 2.13640 -0.00008 -0.00060 -0.00009 -0.00071 2.13569 A16 1.91268 0.00002 0.00249 -0.00028 0.00224 1.91491 A17 1.89749 -0.00006 -0.00157 0.00025 -0.00133 1.89617 A18 1.89121 0.00002 -0.00077 0.00035 -0.00042 1.89078 A19 1.92512 0.00007 0.00052 0.00011 0.00062 1.92574 A20 1.95039 -0.00003 0.00002 -0.00037 -0.00036 1.95002 A21 1.88583 -0.00001 -0.00082 -0.00003 -0.00084 1.88498 A22 1.99665 0.00009 0.00031 0.00061 0.00093 1.99758 A23 1.87830 -0.00011 0.00000 -0.00071 -0.00071 1.87759 A24 1.92055 -0.00005 -0.00029 -0.00041 -0.00070 1.91985 A25 1.87145 0.00002 -0.00025 0.00007 -0.00018 1.87127 A26 1.94010 0.00001 -0.00004 0.00040 0.00035 1.94046 A27 1.84907 0.00004 0.00028 -0.00003 0.00024 1.84931 A28 1.90138 -0.00021 -0.00066 -0.00058 -0.00123 1.90015 A29 1.85083 0.00001 -0.00014 -0.00020 -0.00034 1.85050 A30 2.00414 0.00011 0.00037 0.00044 0.00080 2.00494 A31 1.82945 0.00003 0.00006 -0.00001 0.00005 1.82950 A32 2.04442 0.00012 0.00031 0.00039 0.00069 2.04511 A33 1.81215 -0.00007 0.00004 -0.00011 -0.00007 1.81208 A34 1.87902 -0.00005 -0.00020 -0.00010 -0.00030 1.87872 A35 1.92919 0.00003 -0.00016 -0.00011 -0.00027 1.92893 A36 2.00705 0.00002 -0.00001 -0.00015 -0.00015 2.00690 A37 1.88025 0.00001 0.00007 0.00021 0.00027 1.88052 A38 1.87132 0.00002 0.00022 0.00012 0.00034 1.87166 A39 1.89233 -0.00004 0.00009 0.00006 0.00015 1.89248 A40 1.92799 -0.00001 0.00010 -0.00017 -0.00007 1.92792 A41 1.93602 -0.00001 -0.00027 0.00014 -0.00013 1.93589 A42 1.94821 0.00005 -0.00009 0.00043 0.00034 1.94856 A43 1.88481 0.00000 0.00015 -0.00012 0.00003 1.88484 A44 1.87896 -0.00002 0.00005 -0.00017 -0.00012 1.87884 A45 1.88553 -0.00002 0.00007 -0.00014 -0.00006 1.88546 A46 1.95241 0.00004 -0.00011 0.00017 0.00006 1.95247 A47 1.94182 0.00005 -0.00009 0.00029 0.00019 1.94201 A48 1.91844 -0.00001 0.00003 0.00003 0.00006 1.91850 A49 1.88926 -0.00006 -0.00017 -0.00035 -0.00052 1.88874 A50 1.87780 -0.00001 0.00026 -0.00017 0.00009 1.87789 A51 1.88155 -0.00001 0.00010 0.00001 0.00011 1.88166 A52 1.97115 0.00003 -0.00008 0.00010 0.00002 1.97117 A53 1.90544 -0.00007 -0.00027 -0.00004 -0.00031 1.90513 A54 1.94768 0.00002 -0.00014 0.00017 0.00003 1.94771 A55 1.87210 0.00001 0.00018 -0.00013 0.00005 1.87215 A56 1.89389 -0.00002 0.00011 -0.00016 -0.00005 1.89384 A57 1.86936 0.00003 0.00023 0.00005 0.00028 1.86964 D1 -0.79867 -0.00001 0.00374 -0.00232 0.00141 -0.79727 D2 1.28010 -0.00005 0.00335 -0.00205 0.00130 1.28139 D3 -2.92128 -0.00003 0.00266 -0.00193 0.00073 -2.92055 D4 1.29547 0.00005 0.00380 -0.00217 0.00162 1.29709 D5 -2.90894 0.00001 0.00341 -0.00190 0.00151 -2.90743 D6 -0.82713 0.00003 0.00272 -0.00178 0.00094 -0.82619 D7 -2.98743 -0.00003 0.00361 -0.00285 0.00075 -2.98668 D8 -0.90866 -0.00006 0.00322 -0.00259 0.00064 -0.90802 D9 1.17315 -0.00005 0.00253 -0.00246 0.00007 1.17322 D10 0.84838 0.00004 0.00100 0.00051 0.00151 0.84990 D11 2.80906 -0.00002 0.00071 0.00014 0.00085 2.80991 D12 -1.48405 -0.00004 0.00086 0.00012 0.00098 -1.48308 D13 -1.24456 0.00006 0.00083 0.00089 0.00171 -1.24284 D14 0.71612 0.00001 0.00054 0.00052 0.00106 0.71718 D15 2.70619 -0.00001 0.00068 0.00050 0.00118 2.70737 D16 3.02192 0.00003 0.00089 0.00080 0.00169 3.02361 D17 -1.30059 -0.00002 0.00059 0.00043 0.00103 -1.29956 D18 0.68948 -0.00004 0.00074 0.00041 0.00115 0.69063 D19 0.82351 -0.00012 -0.00928 0.00252 -0.00676 0.81676 D20 -2.30799 0.00006 -0.00778 0.00328 -0.00449 -2.31248 D21 -1.29485 -0.00015 -0.00984 0.00227 -0.00758 -1.30244 D22 1.85683 0.00003 -0.00834 0.00303 -0.00532 1.85151 D23 2.97501 -0.00012 -0.00782 0.00174 -0.00608 2.96893 D24 -0.15649 0.00006 -0.00632 0.00250 -0.00382 -0.16031 D25 -0.90203 0.00010 0.00867 -0.00120 0.00747 -0.89457 D26 1.20326 0.00015 0.00984 -0.00108 0.00876 1.21202 D27 -3.03436 0.00011 0.00759 -0.00079 0.00680 -3.02756 D28 2.22946 -0.00008 0.00716 -0.00196 0.00520 2.23466 D29 -1.94843 -0.00003 0.00833 -0.00184 0.00650 -1.94193 D30 0.09713 -0.00006 0.00609 -0.00155 0.00453 0.10167 D31 0.98476 -0.00002 -0.00269 -0.00067 -0.00335 0.98141 D32 -1.09269 -0.00002 -0.00256 -0.00063 -0.00319 -1.09589 D33 -3.09983 0.00002 -0.00274 0.00001 -0.00273 -3.10255 D34 -1.10368 0.00001 -0.00264 -0.00087 -0.00351 -1.10718 D35 3.10205 0.00000 -0.00252 -0.00083 -0.00335 3.09870 D36 1.09492 0.00005 -0.00270 -0.00019 -0.00288 1.09204 D37 3.08134 0.00000 -0.00197 -0.00066 -0.00262 3.07872 D38 1.00388 -0.00001 -0.00185 -0.00062 -0.00246 1.00142 D39 -1.00325 0.00004 -0.00202 0.00002 -0.00200 -1.00525 D40 -0.95492 0.00000 -0.00149 0.00115 -0.00035 -0.95527 D41 -2.92968 0.00007 -0.00108 0.00163 0.00054 -2.92914 D42 1.35649 0.00007 -0.00133 0.00156 0.00023 1.35672 D43 1.12639 -0.00006 -0.00148 0.00067 -0.00080 1.12559 D44 -0.84837 0.00000 -0.00106 0.00115 0.00009 -0.84828 D45 -2.84538 0.00000 -0.00131 0.00109 -0.00023 -2.84561 D46 3.13990 -0.00001 -0.00131 0.00088 -0.00043 3.13947 D47 1.16514 0.00006 -0.00090 0.00136 0.00046 1.16560 D48 -0.83187 0.00006 -0.00115 0.00129 0.00014 -0.83173 D49 -1.34683 -0.00001 0.00020 0.00190 0.00210 -1.34474 D50 2.88696 -0.00002 0.00032 0.00177 0.00209 2.88905 D51 0.73742 -0.00001 0.00033 0.00189 0.00222 0.73964 D52 2.67233 0.00006 0.00050 0.00192 0.00242 2.67475 D53 0.62293 0.00006 0.00062 0.00180 0.00241 0.62535 D54 -1.52660 0.00007 0.00063 0.00191 0.00254 -1.52406 D55 0.66571 0.00001 0.00024 0.00181 0.00205 0.66776 D56 -1.38368 0.00001 0.00036 0.00168 0.00204 -1.38164 D57 2.74997 0.00002 0.00037 0.00180 0.00216 2.75213 D58 3.09421 -0.00001 -0.00116 0.00013 -0.00103 3.09318 D59 -1.09957 -0.00001 -0.00108 -0.00003 -0.00112 -1.10069 D60 1.00420 -0.00001 -0.00123 0.00018 -0.00106 1.00314 D61 -1.10808 0.00001 -0.00142 0.00006 -0.00136 -1.10943 D62 0.98133 0.00000 -0.00134 -0.00011 -0.00145 0.97988 D63 3.08510 0.00001 -0.00149 0.00010 -0.00139 3.08371 D64 0.92550 -0.00002 -0.00117 0.00030 -0.00087 0.92463 D65 3.01490 -0.00002 -0.00109 0.00013 -0.00096 3.01394 D66 -1.16452 -0.00002 -0.00124 0.00034 -0.00090 -1.16541 D67 -1.22854 -0.00001 -0.00017 -0.00131 -0.00147 -1.23001 D68 0.88691 -0.00004 -0.00053 -0.00144 -0.00197 0.88495 D69 2.96974 -0.00002 -0.00044 -0.00123 -0.00167 2.96808 D70 3.00601 0.00002 0.00012 -0.00125 -0.00113 3.00488 D71 -1.16172 0.00000 -0.00024 -0.00138 -0.00162 -1.16334 D72 0.92111 0.00001 -0.00015 -0.00117 -0.00132 0.91979 D73 0.98621 0.00001 -0.00021 -0.00153 -0.00174 0.98446 D74 3.10166 -0.00002 -0.00058 -0.00166 -0.00224 3.09943 D75 -1.09869 0.00000 -0.00049 -0.00145 -0.00194 -1.10063 D76 1.02922 0.00004 -0.00052 0.00267 0.00215 1.03138 D77 3.11020 0.00002 -0.00052 0.00254 0.00202 3.11222 D78 -1.10999 0.00003 -0.00050 0.00268 0.00218 -1.10781 D79 3.11775 0.00001 -0.00062 0.00254 0.00192 3.11967 D80 -1.08446 -0.00001 -0.00063 0.00241 0.00179 -1.08268 D81 0.97853 0.00000 -0.00060 0.00255 0.00195 0.98048 D82 -1.13985 0.00002 -0.00038 0.00288 0.00249 -1.13736 D83 0.94113 0.00000 -0.00039 0.00275 0.00236 0.94348 D84 3.00412 0.00001 -0.00036 0.00288 0.00252 3.00664 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010633 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-3.412349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006820 0.018182 -0.010515 2 6 0 0.005353 0.035547 1.530006 3 6 0 1.401390 0.013032 2.111358 4 6 0 2.378566 0.981902 1.484957 5 6 0 2.365787 0.816443 -0.039969 6 6 0 0.981582 0.986488 -0.686970 7 1 0 1.105597 0.623789 -1.714008 8 6 0 0.452376 2.446367 -0.867697 9 6 0 -0.519645 2.445357 -2.057500 10 1 0 -0.956275 3.437249 -2.194748 11 1 0 -0.004718 2.172451 -2.981664 12 1 0 -1.340058 1.740369 -1.906823 13 6 0 1.604779 3.397183 -1.206985 14 1 0 2.266519 3.555763 -0.352351 15 1 0 2.204273 3.013489 -2.036863 16 1 0 1.208782 4.371166 -1.503181 17 6 0 -0.306306 3.014754 0.338774 18 1 0 0.296105 3.037201 1.247615 19 1 0 -0.605234 4.043420 0.122256 20 1 0 -1.219008 2.450677 0.541699 21 1 0 2.706326 -0.199967 -0.265301 22 1 0 3.097195 1.484915 -0.493526 23 1 0 2.086230 2.000185 1.759514 24 1 0 3.366483 0.790813 1.903200 25 8 0 1.716096 -0.735160 3.003346 26 1 0 -0.470883 0.944954 1.905777 27 1 0 -0.543305 -0.814415 1.935169 28 1 0 0.251580 -0.995771 -0.329584 29 1 0 -1.025975 0.194768 -0.362051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540667 0.000000 3 C 2.546650 1.512414 0.000000 4 C 2.975779 2.555339 1.511939 0.000000 5 C 2.503469 2.940454 2.490730 1.533929 0.000000 6 C 1.540177 2.602363 2.992405 2.582411 1.537384 7 H 2.122762 3.475656 3.885091 3.461512 2.104187 8 C 2.615665 3.429411 3.961882 3.374884 2.646304 9 C 3.216258 4.353505 5.194801 4.805239 3.879370 10 H 4.166816 5.135182 5.985515 5.539866 4.748452 11 H 3.669960 4.992157 5.707811 5.200784 4.013929 12 H 2.887808 4.065506 5.161880 5.089951 4.251126 13 C 3.930196 4.620593 4.743969 3.698497 2.932794 14 H 4.218934 4.587817 4.401051 3.164335 2.758860 15 H 4.238736 5.140617 5.182190 4.069513 2.973329 16 H 4.759644 5.426422 5.665273 4.667384 4.014437 17 C 3.031689 3.223637 3.881830 3.557352 3.480818 18 H 3.284682 3.028896 3.333662 2.935511 3.297457 19 H 4.071642 4.291576 4.922102 4.486971 4.389381 20 H 2.773332 2.882475 3.907994 3.998696 3.982438 21 H 2.733801 3.251745 2.719694 2.137205 1.095368 22 H 3.466918 3.969236 3.439130 2.164219 1.089737 23 H 3.382631 2.870980 2.131097 1.094414 2.171988 24 H 3.954547 3.465097 2.123644 1.089690 2.185853 25 O 3.552369 2.385658 1.206016 2.385932 3.477260 26 H 2.178632 1.093173 2.101463 2.880592 3.442258 27 H 2.183282 1.089779 2.120743 3.459303 3.876040 28 H 1.093926 2.140634 2.880614 3.424589 2.799620 29 H 1.092445 2.160756 3.470285 3.952456 3.463274 6 7 8 9 10 6 C 0.000000 7 H 1.096237 0.000000 8 C 1.563320 2.112991 0.000000 9 C 2.502067 2.465261 1.536378 0.000000 10 H 3.469138 3.521077 2.174215 1.092397 0.000000 11 H 2.764945 2.288691 2.180097 1.092569 1.767600 12 H 2.728808 2.695395 2.188844 1.092149 1.763403 13 C 2.543667 2.863210 1.532057 2.478412 2.745229 14 H 2.892094 3.434869 2.188026 3.450108 3.714146 15 H 2.725054 2.649904 2.181219 2.782612 3.192736 16 H 3.489107 3.754721 2.163525 2.646407 2.457222 17 C 2.612407 3.453128 1.534351 2.472217 2.649471 18 H 2.901365 3.905258 2.201829 3.455360 3.684882 19 H 3.538032 4.241778 2.156183 2.704157 2.420575 20 H 2.914802 3.718806 2.186307 2.691649 2.920701 21 H 2.135467 2.310770 3.527925 4.540552 5.510604 22 H 2.182125 2.489494 2.838919 4.055860 4.810030 23 H 2.869339 3.862830 3.125826 4.643098 5.192126 24 H 3.526332 4.268922 4.348649 5.790221 6.517901 25 O 4.137875 4.947007 5.167599 6.381723 7.181277 26 H 2.972157 3.961222 3.286154 4.238060 4.823012 27 H 3.527626 4.254856 4.413631 5.154423 5.941666 28 H 2.142423 2.295419 3.489728 3.927066 4.958771 29 H 2.182356 2.560360 2.740601 2.862878 3.725227 11 12 13 14 15 11 H 0.000000 12 H 1.767799 0.000000 13 C 2.690713 3.450634 0.000000 14 H 3.739701 4.326597 1.092450 0.000000 15 H 2.545512 3.768292 1.093304 1.770739 0.000000 16 H 2.914248 3.685188 1.092332 1.762980 1.766099 17 C 3.438858 2.781260 2.487542 2.718414 3.456394 18 H 4.327250 3.782761 2.804866 2.590623 3.798613 19 H 3.673618 3.156132 2.658695 2.951276 3.689971 20 H 3.737111 2.552342 3.453627 3.764231 4.322567 21 H 4.511846 4.778360 3.878101 3.782396 3.703619 22 H 4.035518 4.663891 2.528458 2.235703 2.348561 23 H 5.184641 5.024836 3.314138 2.629125 3.931055 24 H 6.093917 6.129393 4.423801 3.733950 4.670666 25 O 6.872827 6.291111 5.900469 5.475006 6.300349 26 H 5.060745 3.990497 4.473375 4.405546 5.194199 27 H 5.778122 4.682161 5.676703 5.676823 6.162716 28 H 4.139668 3.536588 4.679640 4.977646 4.775142 29 H 3.437524 2.207680 4.229686 4.704987 4.602682 16 17 18 19 20 16 H 0.000000 17 C 2.743746 0.000000 18 H 3.190505 1.090594 0.000000 19 H 2.457665 1.092883 1.758216 0.000000 20 H 3.709983 1.091964 1.771410 1.757692 0.000000 21 H 4.966915 4.446941 4.310144 5.396570 4.804727 22 H 3.593878 3.823212 3.645171 4.542369 4.542466 23 H 4.127547 2.961769 2.131194 3.754917 3.551142 24 H 5.392405 4.569761 3.860476 5.433760 5.063157 25 O 6.829401 5.025127 4.396552 6.043516 4.982378 26 H 5.116756 2.601279 2.323562 3.577637 2.165086 27 H 6.463924 4.155379 4.001535 5.185465 3.613745 28 H 5.576521 4.103930 4.330635 5.131446 3.847046 29 H 4.872229 2.993559 3.523967 3.901755 2.437857 21 22 23 24 25 21 H 0.000000 22 H 1.744618 0.000000 23 H 3.053696 2.522645 0.000000 24 H 2.473833 2.509698 1.766996 0.000000 25 O 3.457028 4.366266 3.027578 2.502537 0.000000 26 H 4.014858 4.333520 2.770150 3.840462 2.968218 27 H 3.972369 4.943553 3.855811 4.226609 2.500436 28 H 2.581320 3.778651 4.087299 4.228454 3.649814 29 H 3.754364 4.322302 4.176887 4.977984 4.439551 26 27 28 29 26 H 0.000000 27 H 1.761105 0.000000 28 H 3.047163 2.407039 0.000000 29 H 2.452336 2.555120 1.746592 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382041 -1.280392 -0.840626 2 6 0 1.501839 -1.282574 0.217534 3 6 0 2.288414 0.008802 0.249856 4 6 0 1.457923 1.272223 0.246524 5 6 0 0.443333 1.221554 -0.902813 6 6 0 -0.481947 -0.006021 -0.881236 7 1 0 -0.972954 -0.004381 -1.861361 8 6 0 -1.671730 0.014389 0.132652 9 6 0 -2.783519 -0.880597 -0.436015 10 1 0 -3.621620 -0.938684 0.262228 11 1 0 -3.159093 -0.482788 -1.381742 12 1 0 -2.429756 -1.898397 -0.614128 13 6 0 -2.237062 1.431809 0.268747 14 1 0 -1.547653 2.096067 0.794983 15 1 0 -2.452333 1.868604 -0.710120 16 1 0 -3.170076 1.407488 0.836270 17 6 0 -1.337452 -0.511264 1.534858 18 1 0 -0.536740 0.048888 2.019093 19 1 0 -2.222717 -0.426512 2.170088 20 1 0 -1.057744 -1.566556 1.512351 21 1 0 1.007685 1.185706 -1.840925 22 1 0 -0.131103 2.147070 -0.933933 23 1 0 0.940391 1.353219 1.207431 24 1 0 2.130668 2.124385 0.153477 25 8 0 3.494183 0.028833 0.263834 26 1 0 1.081797 -1.413297 1.218286 27 1 0 2.201357 -2.100245 0.045179 28 1 0 0.855813 -1.391061 -1.820405 29 1 0 -0.240426 -2.167745 -0.704338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0287546 0.7373338 0.6739939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.9775109909 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000151 -0.000146 Ang= 0.04 deg. 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(RM062X) = -467.056053258 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067513 -0.000036218 0.000004384 2 6 -0.000051856 0.000014556 0.000041822 3 6 0.000002962 0.000009593 -0.000002691 4 6 -0.000005715 -0.000005896 -0.000051631 5 6 0.000044481 -0.000035171 0.000018743 6 6 -0.000027518 0.000108511 -0.000105214 7 1 0.000018524 -0.000014361 0.000031889 8 6 -0.000028968 -0.000046910 -0.000028812 9 6 -0.000013704 -0.000004936 0.000008153 10 1 -0.000010999 -0.000004185 -0.000005490 11 1 0.000005481 -0.000000010 -0.000000989 12 1 0.000013111 0.000002002 -0.000007849 13 6 0.000001662 0.000029098 -0.000006886 14 1 -0.000010717 -0.000008060 -0.000004066 15 1 0.000000350 -0.000001246 0.000013612 16 1 -0.000016382 0.000007358 0.000000520 17 6 -0.000039458 0.000017469 0.000028274 18 1 0.000015989 -0.000041005 0.000007636 19 1 0.000003541 -0.000004168 -0.000013106 20 1 0.000010690 0.000006484 -0.000027615 21 1 -0.000002018 0.000007727 0.000018814 22 1 -0.000001852 0.000021817 0.000031770 23 1 -0.000019905 0.000022534 0.000031467 24 1 -0.000000632 0.000002656 -0.000010273 25 8 0.000018907 -0.000000914 0.000009900 26 1 0.000014942 -0.000007591 0.000007895 27 1 0.000002704 -0.000006089 -0.000010382 28 1 0.000011636 -0.000013026 0.000012283 29 1 -0.000002772 -0.000020019 0.000007844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108511 RMS 0.000026233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050606 RMS 0.000013720 Search for a local minimum. Step number 11 out of a maximum of 174 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 3 2 4 5 6 7 8 9 10 11 DE= -3.34D-06 DEPred=-3.41D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 6.0000D-01 8.0886D-02 Trust test= 9.80D-01 RLast= 2.70D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00172 0.00241 0.00243 0.00336 0.00475 Eigenvalues --- 0.00665 0.01108 0.01781 0.02240 0.03402 Eigenvalues --- 0.03761 0.03933 0.04435 0.04522 0.04821 Eigenvalues --- 0.04975 0.05073 0.05164 0.05282 0.05337 Eigenvalues --- 0.05455 0.05510 0.05529 0.05625 0.05667 Eigenvalues --- 0.05956 0.06005 0.06840 0.08040 0.08540 Eigenvalues --- 0.08754 0.08852 0.08932 0.09428 0.10141 Eigenvalues --- 0.12541 0.14945 0.15360 0.15552 0.15723 Eigenvalues --- 0.15932 0.15999 0.16001 0.16018 0.16060 Eigenvalues --- 0.16153 0.16220 0.16464 0.18412 0.21870 Eigenvalues --- 0.24764 0.24971 0.27101 0.27450 0.27898 Eigenvalues --- 0.28188 0.28717 0.28907 0.29747 0.30167 Eigenvalues --- 0.30366 0.31468 0.31709 0.31846 0.31895 Eigenvalues --- 0.31975 0.32084 0.32168 0.32174 0.32175 Eigenvalues --- 0.32188 0.32225 0.32240 0.32336 0.32387 Eigenvalues --- 0.32512 0.32727 0.32960 0.33597 0.36711 Eigenvalues --- 0.99811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.10034859D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97304 0.03536 0.00519 -0.08178 0.06819 Iteration 1 RMS(Cart)= 0.00127166 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91144 0.00004 -0.00001 0.00011 0.00010 2.91154 R2 2.91051 0.00005 0.00011 0.00013 0.00025 2.91076 R3 2.06722 0.00001 -0.00002 0.00002 0.00000 2.06722 R4 2.06442 0.00000 -0.00003 0.00002 -0.00001 2.06441 R5 2.85805 0.00000 0.00002 -0.00002 0.00000 2.85805 R6 2.06580 -0.00001 -0.00002 -0.00005 -0.00007 2.06572 R7 2.05938 0.00000 -0.00001 -0.00002 -0.00003 2.05935 R8 2.85715 -0.00001 0.00002 -0.00003 -0.00001 2.85714 R9 2.27904 0.00001 -0.00001 0.00001 0.00001 2.27905 R10 2.89871 -0.00003 -0.00004 -0.00003 -0.00007 2.89864 R11 2.06814 0.00003 0.00000 0.00004 0.00004 2.06818 R12 2.05922 0.00000 -0.00002 -0.00004 -0.00006 2.05916 R13 2.90523 0.00003 0.00002 0.00025 0.00027 2.90550 R14 2.06995 -0.00001 -0.00001 -0.00004 -0.00005 2.06989 R15 2.05930 -0.00001 -0.00001 -0.00007 -0.00008 2.05922 R16 2.07159 -0.00002 -0.00004 -0.00006 -0.00010 2.07148 R17 2.95425 -0.00001 0.00015 -0.00024 -0.00009 2.95415 R18 2.90333 0.00000 0.00009 -0.00016 -0.00007 2.90326 R19 2.89517 0.00001 0.00002 0.00010 0.00013 2.89529 R20 2.89950 -0.00001 0.00003 0.00003 0.00006 2.89956 R21 2.06433 0.00001 -0.00001 -0.00001 -0.00001 2.06432 R22 2.06466 0.00000 -0.00002 -0.00001 -0.00002 2.06463 R23 2.06386 -0.00002 -0.00003 -0.00005 -0.00009 2.06378 R24 2.06443 -0.00001 -0.00002 -0.00007 -0.00008 2.06435 R25 2.06604 0.00000 -0.00002 -0.00003 -0.00005 2.06600 R26 2.06421 0.00001 -0.00001 0.00000 0.00000 2.06420 R27 2.06092 0.00002 -0.00001 0.00001 0.00000 2.06092 R28 2.06525 0.00000 -0.00001 -0.00003 -0.00005 2.06520 R29 2.06351 -0.00002 -0.00003 -0.00008 -0.00011 2.06340 A1 2.01198 0.00002 0.00002 0.00023 0.00026 2.01224 A2 1.87573 -0.00001 -0.00005 -0.00022 -0.00027 1.87545 A3 1.90425 -0.00002 -0.00006 -0.00010 -0.00016 1.90408 A4 1.87868 0.00001 0.00005 0.00002 0.00007 1.87875 A5 1.93450 0.00000 0.00003 0.00011 0.00014 1.93464 A6 1.85078 0.00000 0.00000 -0.00008 -0.00008 1.85070 A7 1.97303 -0.00003 0.00004 -0.00045 -0.00041 1.97263 A8 1.92799 0.00002 -0.00003 0.00036 0.00033 1.92832 A9 1.93797 0.00000 0.00004 -0.00014 -0.00010 1.93787 A10 1.85707 0.00000 -0.00007 0.00010 0.00003 1.85710 A11 1.88620 0.00001 -0.00002 0.00015 0.00013 1.88633 A12 1.87727 0.00000 0.00002 0.00002 0.00004 1.87731 A13 2.01283 0.00001 0.00004 -0.00007 -0.00002 2.01281 A14 2.13460 0.00001 -0.00003 0.00011 0.00008 2.13467 A15 2.13569 -0.00002 -0.00001 -0.00004 -0.00006 2.13563 A16 1.91491 0.00001 0.00002 0.00020 0.00023 1.91514 A17 1.89617 -0.00001 -0.00004 -0.00013 -0.00017 1.89600 A18 1.89078 -0.00001 -0.00002 -0.00003 -0.00005 1.89074 A19 1.92574 0.00002 -0.00001 0.00029 0.00028 1.92602 A20 1.95002 -0.00002 0.00002 -0.00030 -0.00028 1.94974 A21 1.88498 0.00000 0.00002 -0.00005 -0.00003 1.88496 A22 1.99758 0.00001 -0.00002 0.00025 0.00023 1.99781 A23 1.87759 -0.00002 0.00001 -0.00027 -0.00026 1.87733 A24 1.91985 -0.00001 -0.00006 -0.00025 -0.00031 1.91953 A25 1.87127 0.00001 0.00005 -0.00007 -0.00002 1.87125 A26 1.94046 0.00000 -0.00005 0.00024 0.00019 1.94065 A27 1.84931 0.00001 0.00008 0.00008 0.00016 1.84947 A28 1.90015 -0.00004 -0.00006 -0.00050 -0.00056 1.89958 A29 1.85050 0.00001 0.00003 -0.00011 -0.00008 1.85042 A30 2.00494 0.00003 0.00013 0.00012 0.00025 2.00519 A31 1.82950 0.00000 0.00000 -0.00005 -0.00004 1.82946 A32 2.04511 0.00000 -0.00013 0.00029 0.00016 2.04527 A33 1.81208 0.00001 0.00004 0.00024 0.00028 1.81237 A34 1.87872 0.00003 0.00013 0.00005 0.00018 1.87890 A35 1.92893 -0.00001 -0.00015 0.00012 -0.00003 1.92890 A36 2.00690 -0.00002 0.00003 -0.00019 -0.00016 2.00674 A37 1.88052 -0.00001 0.00001 0.00003 0.00004 1.88056 A38 1.87166 0.00000 0.00005 0.00005 0.00010 1.87175 A39 1.89248 0.00001 -0.00006 -0.00004 -0.00010 1.89238 A40 1.92792 0.00001 0.00000 0.00001 0.00001 1.92793 A41 1.93589 -0.00001 -0.00001 -0.00003 -0.00004 1.93585 A42 1.94856 0.00000 0.00002 0.00006 0.00007 1.94863 A43 1.88484 0.00000 0.00000 -0.00001 -0.00001 1.88483 A44 1.87884 0.00000 -0.00001 -0.00001 -0.00003 1.87882 A45 1.88546 0.00000 0.00001 -0.00002 -0.00001 1.88545 A46 1.95247 -0.00001 -0.00002 -0.00003 -0.00005 1.95242 A47 1.94201 0.00000 -0.00002 0.00005 0.00003 1.94204 A48 1.91850 0.00000 0.00001 0.00001 0.00002 1.91852 A49 1.88874 0.00000 -0.00004 -0.00012 -0.00015 1.88859 A50 1.87789 0.00001 0.00005 0.00000 0.00005 1.87794 A51 1.88166 0.00001 0.00002 0.00008 0.00011 1.88177 A52 1.97117 -0.00004 0.00001 -0.00021 -0.00020 1.97097 A53 1.90513 -0.00001 -0.00007 0.00000 -0.00007 1.90507 A54 1.94771 -0.00001 0.00001 -0.00008 -0.00007 1.94764 A55 1.87215 0.00003 0.00002 0.00018 0.00020 1.87235 A56 1.89384 0.00002 0.00001 0.00003 0.00004 1.89388 A57 1.86964 0.00001 0.00001 0.00011 0.00012 1.86976 D1 -0.79727 -0.00002 0.00016 -0.00115 -0.00099 -0.79826 D2 1.28139 -0.00002 0.00008 -0.00108 -0.00099 1.28040 D3 -2.92055 -0.00001 0.00012 -0.00092 -0.00080 -2.92135 D4 1.29709 0.00000 0.00021 -0.00114 -0.00093 1.29616 D5 -2.90743 0.00000 0.00013 -0.00106 -0.00093 -2.90836 D6 -0.82619 0.00001 0.00017 -0.00090 -0.00073 -0.82692 D7 -2.98668 -0.00001 0.00015 -0.00140 -0.00125 -2.98793 D8 -0.90802 -0.00002 0.00007 -0.00132 -0.00125 -0.90927 D9 1.17322 -0.00001 0.00011 -0.00116 -0.00105 1.17217 D10 0.84990 0.00001 0.00002 0.00061 0.00062 0.85052 D11 2.80991 0.00000 0.00001 0.00027 0.00028 2.81019 D12 -1.48308 0.00002 0.00014 0.00056 0.00071 -1.48237 D13 -1.24284 0.00000 0.00003 0.00072 0.00075 -1.24209 D14 0.71718 -0.00001 0.00002 0.00039 0.00041 0.71758 D15 2.70737 0.00002 0.00016 0.00068 0.00084 2.70821 D16 3.02361 0.00000 -0.00002 0.00075 0.00072 3.02433 D17 -1.29956 -0.00001 -0.00003 0.00041 0.00038 -1.29918 D18 0.69063 0.00001 0.00011 0.00070 0.00081 0.69144 D19 0.81676 0.00000 -0.00025 0.00057 0.00032 0.81707 D20 -2.31248 0.00001 0.00005 0.00061 0.00066 -2.31182 D21 -1.30244 -0.00001 -0.00019 0.00033 0.00014 -1.30230 D22 1.85151 0.00000 0.00011 0.00037 0.00048 1.85199 D23 2.96893 -0.00001 -0.00018 0.00019 0.00001 2.96894 D24 -0.16031 -0.00001 0.00012 0.00024 0.00036 -0.15995 D25 -0.89457 -0.00001 0.00013 0.00003 0.00016 -0.89441 D26 1.21202 0.00001 0.00011 0.00043 0.00054 1.21256 D27 -3.02756 0.00001 0.00011 0.00029 0.00040 -3.02716 D28 2.23466 -0.00002 -0.00017 -0.00001 -0.00018 2.23448 D29 -1.94193 0.00001 -0.00019 0.00039 0.00020 -1.94174 D30 0.10167 0.00000 -0.00019 0.00024 0.00005 0.10172 D31 0.98141 0.00001 0.00008 -0.00040 -0.00032 0.98110 D32 -1.09589 0.00001 0.00002 -0.00027 -0.00025 -1.09614 D33 -3.10255 0.00001 -0.00005 -0.00008 -0.00014 -3.10269 D34 -1.10718 0.00001 0.00012 -0.00055 -0.00043 -1.10761 D35 3.09870 0.00000 0.00006 -0.00043 -0.00037 3.09833 D36 1.09204 0.00001 -0.00001 -0.00024 -0.00025 1.09178 D37 3.07872 0.00000 0.00008 -0.00049 -0.00040 3.07832 D38 1.00142 0.00000 0.00002 -0.00036 -0.00034 1.00108 D39 -1.00525 0.00000 -0.00005 -0.00017 -0.00022 -1.00547 D40 -0.95527 0.00000 -0.00013 0.00033 0.00019 -0.95508 D41 -2.92914 0.00001 -0.00014 0.00070 0.00055 -2.92859 D42 1.35672 0.00001 -0.00013 0.00027 0.00014 1.35686 D43 1.12559 0.00000 -0.00009 0.00009 -0.00001 1.12558 D44 -0.84828 0.00000 -0.00011 0.00046 0.00035 -0.84793 D45 -2.84561 0.00000 -0.00009 0.00003 -0.00006 -2.84567 D46 3.13947 0.00001 0.00001 0.00026 0.00027 3.13975 D47 1.16560 0.00002 0.00000 0.00063 0.00063 1.16623 D48 -0.83173 0.00001 0.00002 0.00021 0.00023 -0.83150 D49 -1.34474 -0.00002 -0.00004 0.00083 0.00079 -1.34395 D50 2.88905 -0.00002 -0.00004 0.00069 0.00065 2.88971 D51 0.73964 -0.00001 0.00014 0.00080 0.00094 0.74058 D52 2.67475 0.00001 0.00005 0.00116 0.00122 2.67596 D53 0.62535 0.00001 0.00005 0.00103 0.00108 0.62643 D54 -1.52406 0.00002 0.00023 0.00114 0.00137 -1.52270 D55 0.66776 0.00000 0.00009 0.00091 0.00100 0.66875 D56 -1.38164 0.00000 0.00009 0.00077 0.00086 -1.38078 D57 2.75213 0.00001 0.00026 0.00088 0.00115 2.75328 D58 3.09318 0.00000 -0.00047 -0.00007 -0.00055 3.09263 D59 -1.10069 0.00000 -0.00048 -0.00009 -0.00058 -1.10127 D60 1.00314 0.00000 -0.00047 -0.00010 -0.00057 1.00257 D61 -1.10943 0.00000 -0.00058 0.00011 -0.00047 -1.10990 D62 0.97988 0.00000 -0.00059 0.00009 -0.00050 0.97939 D63 3.08371 0.00000 -0.00057 0.00008 -0.00049 3.08322 D64 0.92463 0.00000 -0.00062 0.00010 -0.00052 0.92411 D65 3.01394 0.00000 -0.00063 0.00008 -0.00055 3.01340 D66 -1.16541 0.00000 -0.00061 0.00008 -0.00054 -1.16595 D67 -1.23001 0.00002 0.00067 -0.00119 -0.00052 -1.23054 D68 0.88495 0.00001 0.00060 -0.00133 -0.00073 0.88422 D69 2.96808 0.00002 0.00062 -0.00118 -0.00056 2.96751 D70 3.00488 0.00000 0.00059 -0.00134 -0.00074 3.00414 D71 -1.16334 -0.00001 0.00052 -0.00147 -0.00095 -1.16429 D72 0.91979 -0.00001 0.00054 -0.00133 -0.00078 0.91900 D73 0.98446 0.00000 0.00057 -0.00139 -0.00082 0.98364 D74 3.09943 -0.00001 0.00049 -0.00152 -0.00103 3.09839 D75 -1.10063 -0.00001 0.00052 -0.00138 -0.00087 -1.10150 D76 1.03138 -0.00003 -0.00041 -0.00386 -0.00427 1.02711 D77 3.11222 -0.00003 -0.00042 -0.00377 -0.00419 3.10803 D78 -1.10781 -0.00002 -0.00043 -0.00369 -0.00412 -1.11193 D79 3.11967 -0.00001 -0.00019 -0.00389 -0.00408 3.11559 D80 -1.08268 0.00000 -0.00020 -0.00380 -0.00399 -1.08667 D81 0.98048 0.00000 -0.00021 -0.00371 -0.00393 0.97655 D82 -1.13736 -0.00001 -0.00019 -0.00385 -0.00403 -1.14139 D83 0.94348 -0.00001 -0.00020 -0.00375 -0.00395 0.93954 D84 3.00664 0.00000 -0.00021 -0.00367 -0.00388 3.00276 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007867 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-4.102383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006168 0.017879 -0.010770 2 6 0 0.004969 0.035585 1.529808 3 6 0 1.400844 0.012923 2.111541 4 6 0 2.378233 0.981779 1.485466 5 6 0 2.365912 0.816851 -0.039485 6 6 0 0.981866 0.986792 -0.687192 7 1 0 1.106375 0.623907 -1.714045 8 6 0 0.452307 2.446478 -0.868018 9 6 0 -0.520494 2.445208 -2.057134 10 1 0 -0.957702 3.436901 -2.193915 11 1 0 -0.006021 2.172745 -2.981667 12 1 0 -1.340447 1.739827 -1.906115 13 6 0 1.604435 3.397430 -1.208157 14 1 0 2.266232 3.556710 -0.353752 15 1 0 2.204013 3.013292 -2.037737 16 1 0 1.208136 4.371103 -1.504961 17 6 0 -0.305502 3.014973 0.338990 18 1 0 0.296467 3.033718 1.248209 19 1 0 -0.601072 4.044927 0.124108 20 1 0 -1.219980 2.453278 0.540191 21 1 0 2.706683 -0.199458 -0.264785 22 1 0 3.097493 1.485587 -0.492267 23 1 0 2.086062 1.999982 1.760583 24 1 0 3.366061 0.790302 1.903667 25 8 0 1.715435 -0.735573 3.003319 26 1 0 -0.471268 0.945028 1.905379 27 1 0 -0.543970 -0.814313 1.934680 28 1 0 0.253219 -0.996035 -0.329163 29 1 0 -1.025327 0.193325 -0.362844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540720 0.000000 3 C 2.546352 1.512413 0.000000 4 C 2.975432 2.555314 1.511933 0.000000 5 C 2.503187 2.940597 2.490897 1.533894 0.000000 6 C 1.540308 2.602731 2.992803 2.582694 1.537526 7 H 2.122774 3.475889 3.885245 3.461585 2.104237 8 C 2.615945 3.429590 3.962283 3.375414 2.646514 9 C 3.216219 4.352993 5.194747 4.805649 3.879922 10 H 4.166683 5.134374 5.985258 5.540210 4.748962 11 H 3.670106 4.992092 5.708315 5.201763 4.015090 12 H 2.887515 4.064499 5.161244 5.089798 4.251269 13 C 3.930540 4.621336 4.745180 3.699964 2.933433 14 H 4.219569 4.589055 4.402839 3.166312 2.759624 15 H 4.238631 5.141003 5.183031 4.070671 2.973816 16 H 4.760010 5.427168 5.666564 4.668971 4.015068 17 C 3.032244 3.223538 3.881476 3.556784 3.480149 18 H 3.282057 3.025405 3.330195 2.932660 3.294732 19 H 4.072986 4.291632 4.920834 4.484688 4.387508 20 H 2.776340 2.885322 3.910651 4.000748 3.984035 21 H 2.733372 3.251933 2.719788 2.136956 1.095340 22 H 3.466803 3.969257 3.439066 2.163929 1.089693 23 H 3.382876 2.871073 2.130986 1.094435 2.172178 24 H 3.953939 3.465012 2.123584 1.089660 2.185599 25 O 3.551949 2.385711 1.206020 2.385892 3.477326 26 H 2.178887 1.093134 2.101458 2.880509 3.442167 27 H 2.183243 1.089762 2.120825 3.459336 3.876265 28 H 1.093927 2.140476 2.879596 3.423494 2.798917 29 H 1.092438 2.160676 3.470076 3.952484 3.463213 6 7 8 9 10 6 C 0.000000 7 H 1.096182 0.000000 8 C 1.563271 2.113133 0.000000 9 C 2.502160 2.466079 1.536340 0.000000 10 H 3.469174 3.521877 2.174181 1.092389 0.000000 11 H 2.765325 2.289800 2.180024 1.092557 1.767580 12 H 2.728731 2.696128 2.188828 1.092104 1.763344 13 C 2.543654 2.862938 1.532124 2.478470 2.745509 14 H 2.892275 3.434675 2.188014 3.450042 3.714068 15 H 2.724761 2.649292 2.181282 2.783170 3.193786 16 H 3.489055 3.754403 2.163597 2.646153 2.457284 17 C 2.612257 3.453339 1.534383 2.472300 2.649339 18 H 2.899216 3.903600 2.201716 3.455294 3.685608 19 H 3.537809 4.242353 2.156145 2.706180 2.422831 20 H 2.916363 3.720229 2.186239 2.689878 2.917471 21 H 2.135559 2.310687 3.528042 4.541084 5.511113 22 H 2.182355 2.489938 2.839280 4.057033 4.811220 23 H 2.870088 3.863471 3.126989 4.644063 5.193004 24 H 3.526407 4.268690 4.349152 5.790679 6.518403 25 O 4.138180 4.946986 5.167998 6.381609 7.180978 26 H 2.972333 3.961352 3.286194 4.237271 4.821852 27 H 3.527940 4.255034 4.413666 5.153602 5.940479 28 H 2.142594 2.295645 3.490114 3.927680 4.959289 29 H 2.182570 2.560332 2.741405 2.862945 3.725343 11 12 13 14 15 11 H 0.000000 12 H 1.767745 0.000000 13 C 2.690494 3.450670 0.000000 14 H 3.739575 4.326549 1.092407 0.000000 15 H 2.545932 3.768585 1.093279 1.770587 0.000000 16 H 2.913351 3.685079 1.092330 1.762976 1.766145 17 C 3.438866 2.781656 2.487528 2.717937 3.456371 18 H 4.327195 3.781984 2.806564 2.592252 3.799551 19 H 3.674913 3.159425 2.656773 2.947564 3.688678 20 H 3.735757 2.551066 3.453326 3.764354 4.322390 21 H 4.513043 4.778499 3.878467 3.782950 3.703755 22 H 4.037462 4.664646 2.529202 2.236008 2.349610 23 H 5.186096 5.025268 3.316360 2.631782 3.932931 24 H 6.094963 6.129213 4.425369 3.736118 4.671906 25 O 6.873266 6.290356 5.901743 5.476952 6.301187 26 H 5.060332 3.989319 4.474027 4.406638 5.194517 27 H 5.777748 4.680782 5.677310 5.678027 6.162960 28 H 4.140549 3.537159 4.679845 4.977982 4.774885 29 H 3.437343 2.207410 4.230425 4.706038 4.602838 16 17 18 19 20 16 H 0.000000 17 C 2.744147 0.000000 18 H 3.193694 1.090594 0.000000 19 H 2.456316 1.092859 1.758329 0.000000 20 H 3.708968 1.091903 1.771386 1.757702 0.000000 21 H 4.967264 4.446389 4.307171 5.395117 4.806629 22 H 3.594638 3.822353 3.643037 4.539771 4.543453 23 H 4.129981 2.961538 2.129270 3.752404 3.553132 24 H 5.394211 4.569217 3.858102 5.431165 5.065207 25 O 6.830819 5.024882 4.393341 6.042288 4.985222 26 H 5.117499 2.601100 2.320326 3.577589 2.167746 27 H 6.464483 4.155301 3.998115 5.185908 3.616454 28 H 5.576785 4.104483 4.327687 5.132890 3.850175 29 H 4.873050 2.995400 3.522849 3.905375 2.441465 21 22 23 24 25 21 H 0.000000 22 H 1.744666 0.000000 23 H 3.053657 2.522484 0.000000 24 H 2.473174 2.509193 1.766973 0.000000 25 O 3.456949 4.366092 3.027378 2.502418 0.000000 26 H 4.014827 4.333240 2.770168 3.840448 2.968428 27 H 3.972712 4.943670 3.855857 4.226593 2.500620 28 H 2.580342 3.778220 4.086865 4.226856 3.648472 29 H 3.753903 4.322538 4.177761 4.977724 4.439108 26 27 28 29 26 H 0.000000 27 H 1.761087 0.000000 28 H 3.047258 2.406973 0.000000 29 H 2.452931 2.554536 1.746536 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382408 -1.279953 -0.840874 2 6 0 1.501786 -1.282588 0.217805 3 6 0 2.288528 0.008688 0.250006 4 6 0 1.458175 1.272193 0.246541 5 6 0 0.443337 1.221732 -0.902540 6 6 0 -0.482197 -0.005835 -0.881250 7 1 0 -0.972840 -0.004098 -1.861496 8 6 0 -1.672009 0.014270 0.132534 9 6 0 -2.783215 -0.881826 -0.435423 10 1 0 -3.620976 -0.940469 0.263169 11 1 0 -3.159513 -0.484556 -1.381074 12 1 0 -2.428710 -1.899335 -0.613448 13 6 0 -2.238298 1.431451 0.267877 14 1 0 -1.549567 2.096225 0.794257 15 1 0 -2.453115 1.867902 -0.711216 16 1 0 -3.171626 1.406762 0.834864 17 6 0 -1.337107 -0.510155 1.535085 18 1 0 -0.533946 0.048495 2.016996 19 1 0 -2.221161 -0.421788 2.171466 20 1 0 -1.060478 -1.566220 1.513737 21 1 0 1.007701 1.185985 -1.840616 22 1 0 -0.130776 2.147414 -0.933209 23 1 0 0.941145 1.353473 1.207718 24 1 0 2.131003 2.124199 0.153008 25 8 0 3.494305 0.028665 0.263644 26 1 0 1.081602 -1.413111 1.218481 27 1 0 2.201084 -2.100447 0.045555 28 1 0 0.856898 -1.389867 -1.820392 29 1 0 -0.239615 -2.167752 -0.705519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0288821 0.7372423 0.6739219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.9624561139 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000002 -0.000046 Ang= 0.01 deg. 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(RM062X) = -467.056053376 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007083 0.000015136 0.000006701 2 6 0.000006692 0.000026556 0.000020346 3 6 0.000012139 -0.000033172 -0.000016346 4 6 -0.000032225 0.000019543 -0.000010669 5 6 -0.000006223 0.000016014 0.000008436 6 6 0.000002184 0.000018876 0.000021701 7 1 0.000011149 -0.000005552 -0.000010610 8 6 -0.000014466 -0.000052474 0.000004993 9 6 0.000011053 0.000002754 -0.000007380 10 1 -0.000011454 0.000006896 -0.000003052 11 1 0.000011118 -0.000001025 -0.000012021 12 1 -0.000003468 -0.000014358 0.000003330 13 6 -0.000009333 -0.000018117 -0.000006370 14 1 0.000002983 0.000001229 0.000029331 15 1 0.000000776 -0.000006662 -0.000007898 16 1 -0.000015243 0.000001681 -0.000000229 17 6 0.000017533 0.000009959 0.000011972 18 1 -0.000010170 0.000015796 -0.000012607 19 1 -0.000016837 0.000005539 -0.000009080 20 1 -0.000013060 -0.000045562 0.000002840 21 1 0.000002916 0.000001818 -0.000009354 22 1 0.000011851 0.000035633 -0.000010598 23 1 0.000005377 0.000012337 0.000010861 24 1 0.000013861 0.000003335 0.000010738 25 8 0.000009032 0.000003583 0.000020072 26 1 -0.000015367 0.000007114 -0.000015334 27 1 0.000005663 -0.000016251 -0.000003770 28 1 0.000021583 -0.000005420 -0.000010422 29 1 -0.000005146 -0.000005206 -0.000005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052474 RMS 0.000014972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062225 RMS 0.000010155 Search for a local minimum. Step number 12 out of a maximum of 174 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 3 2 4 5 6 7 8 9 10 11 12 DE= -1.18D-07 DEPred=-4.10D-07 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.35D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00236 0.00278 0.00398 0.00513 Eigenvalues --- 0.00676 0.01100 0.01778 0.02238 0.03275 Eigenvalues --- 0.03768 0.03924 0.04420 0.04500 0.04683 Eigenvalues --- 0.04938 0.05073 0.05165 0.05297 0.05332 Eigenvalues --- 0.05441 0.05491 0.05530 0.05629 0.05666 Eigenvalues --- 0.05971 0.06050 0.06893 0.07921 0.08558 Eigenvalues --- 0.08757 0.08852 0.08970 0.09468 0.10158 Eigenvalues --- 0.12579 0.14777 0.15397 0.15579 0.15722 Eigenvalues --- 0.15898 0.16000 0.16017 0.16059 0.16084 Eigenvalues --- 0.16127 0.16327 0.16542 0.18469 0.21836 Eigenvalues --- 0.24819 0.24957 0.26987 0.27442 0.27804 Eigenvalues --- 0.28262 0.28744 0.28952 0.29820 0.30218 Eigenvalues --- 0.30391 0.31522 0.31714 0.31845 0.31900 Eigenvalues --- 0.31980 0.32095 0.32170 0.32174 0.32187 Eigenvalues --- 0.32199 0.32227 0.32253 0.32336 0.32392 Eigenvalues --- 0.32768 0.32944 0.33033 0.33483 0.36713 Eigenvalues --- 0.99835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.56399231D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66888 0.42943 -0.04150 -0.04668 -0.01012 Iteration 1 RMS(Cart)= 0.00052833 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91154 0.00000 -0.00003 0.00005 0.00002 2.91156 R2 2.91076 -0.00002 -0.00002 0.00000 -0.00003 2.91073 R3 2.06722 0.00001 -0.00002 0.00005 0.00003 2.06725 R4 2.06441 0.00001 -0.00003 0.00007 0.00004 2.06445 R5 2.85805 0.00001 -0.00001 0.00000 -0.00001 2.85804 R6 2.06572 0.00001 -0.00001 0.00003 0.00002 2.06574 R7 2.05935 0.00001 -0.00001 0.00004 0.00002 2.05938 R8 2.85714 0.00001 0.00000 0.00001 0.00001 2.85714 R9 2.27905 0.00002 -0.00001 0.00002 0.00001 2.27906 R10 2.89864 0.00000 0.00004 0.00001 0.00004 2.89868 R11 2.06818 0.00001 -0.00005 0.00007 0.00003 2.06821 R12 2.05916 0.00002 -0.00001 0.00005 0.00004 2.05920 R13 2.90550 -0.00002 -0.00004 0.00002 -0.00002 2.90549 R14 2.06989 0.00001 0.00000 0.00002 0.00002 2.06991 R15 2.05922 0.00003 -0.00001 0.00007 0.00006 2.05928 R16 2.07148 0.00001 0.00001 0.00002 0.00003 2.07151 R17 2.95415 -0.00006 0.00002 -0.00019 -0.00016 2.95399 R18 2.90326 0.00000 0.00004 -0.00006 -0.00002 2.90325 R19 2.89529 -0.00002 0.00000 -0.00006 -0.00006 2.89523 R20 2.89956 0.00000 0.00003 -0.00004 -0.00002 2.89955 R21 2.06432 0.00002 -0.00002 0.00006 0.00004 2.06436 R22 2.06463 0.00001 -0.00001 0.00004 0.00003 2.06467 R23 2.06378 0.00001 -0.00001 0.00003 0.00002 2.06380 R24 2.06435 0.00003 0.00000 0.00006 0.00006 2.06441 R25 2.06600 0.00001 -0.00001 0.00004 0.00003 2.06603 R26 2.06420 0.00000 -0.00002 0.00004 0.00002 2.06422 R27 2.06092 -0.00001 -0.00003 0.00003 0.00000 2.06092 R28 2.06520 0.00001 -0.00001 0.00005 0.00004 2.06524 R29 2.06340 0.00003 0.00001 0.00004 0.00005 2.06345 A1 2.01224 0.00000 -0.00006 0.00009 0.00003 2.01226 A2 1.87545 0.00001 0.00001 -0.00001 0.00000 1.87545 A3 1.90408 0.00000 0.00002 0.00000 0.00002 1.90410 A4 1.87875 -0.00001 0.00004 -0.00011 -0.00007 1.87869 A5 1.93464 0.00000 -0.00001 0.00002 0.00001 1.93466 A6 1.85070 0.00000 0.00001 -0.00001 0.00000 1.85070 A7 1.97263 0.00000 -0.00005 -0.00012 -0.00017 1.97245 A8 1.92832 -0.00001 -0.00008 0.00008 0.00000 1.92832 A9 1.93787 0.00000 0.00002 -0.00009 -0.00007 1.93780 A10 1.85710 0.00002 0.00008 0.00009 0.00017 1.85727 A11 1.88633 0.00000 0.00002 0.00000 0.00002 1.88634 A12 1.87731 0.00000 0.00002 0.00005 0.00007 1.87739 A13 2.01281 -0.00001 -0.00002 -0.00007 -0.00010 2.01272 A14 2.13467 0.00001 0.00000 0.00007 0.00007 2.13475 A15 2.13563 0.00000 0.00002 0.00000 0.00002 2.13565 A16 1.91514 0.00000 -0.00017 0.00023 0.00005 1.91520 A17 1.89600 0.00000 0.00012 -0.00009 0.00002 1.89602 A18 1.89074 0.00000 0.00007 -0.00011 -0.00004 1.89070 A19 1.92602 0.00000 -0.00010 0.00018 0.00008 1.92610 A20 1.94974 0.00000 0.00006 -0.00016 -0.00010 1.94965 A21 1.88496 0.00000 0.00004 -0.00006 -0.00002 1.88493 A22 1.99781 0.00000 -0.00002 0.00010 0.00007 1.99788 A23 1.87733 0.00001 0.00001 0.00002 0.00003 1.87736 A24 1.91953 0.00000 0.00005 -0.00007 -0.00002 1.91951 A25 1.87125 -0.00001 0.00004 -0.00011 -0.00008 1.87118 A26 1.94065 0.00000 -0.00003 0.00000 -0.00003 1.94062 A27 1.84947 0.00000 -0.00004 0.00006 0.00002 1.84949 A28 1.89958 0.00002 0.00012 -0.00005 0.00006 1.89965 A29 1.85042 0.00000 0.00003 -0.00003 -0.00001 1.85041 A30 2.00519 -0.00001 -0.00002 0.00005 0.00003 2.00522 A31 1.82946 0.00000 0.00001 -0.00010 -0.00008 1.82938 A32 2.04527 -0.00001 -0.00005 -0.00001 -0.00006 2.04521 A33 1.81237 0.00000 -0.00009 0.00014 0.00005 1.81242 A34 1.87890 0.00002 -0.00003 0.00019 0.00016 1.87906 A35 1.92890 -0.00002 -0.00003 -0.00012 -0.00016 1.92874 A36 2.00674 0.00000 0.00004 -0.00004 0.00000 2.00674 A37 1.88056 0.00000 0.00001 -0.00002 -0.00002 1.88054 A38 1.87175 -0.00001 -0.00001 0.00006 0.00004 1.87180 A39 1.89238 0.00001 0.00002 -0.00005 -0.00003 1.89235 A40 1.92793 0.00000 -0.00002 0.00002 0.00000 1.92793 A41 1.93585 0.00000 0.00003 -0.00002 0.00001 1.93586 A42 1.94863 -0.00001 0.00003 -0.00005 -0.00003 1.94860 A43 1.88483 0.00000 -0.00001 0.00000 -0.00001 1.88482 A44 1.87882 0.00000 -0.00001 0.00001 0.00000 1.87881 A45 1.88545 0.00001 -0.00001 0.00005 0.00004 1.88549 A46 1.95242 -0.00001 0.00003 -0.00011 -0.00008 1.95234 A47 1.94204 -0.00001 0.00002 -0.00005 -0.00004 1.94201 A48 1.91852 0.00000 0.00000 0.00001 0.00001 1.91852 A49 1.88859 0.00001 0.00001 0.00002 0.00003 1.88861 A50 1.87794 0.00001 -0.00003 0.00007 0.00004 1.87798 A51 1.88177 0.00001 -0.00003 0.00008 0.00005 1.88182 A52 1.97097 0.00001 0.00009 -0.00012 -0.00003 1.97094 A53 1.90507 0.00000 0.00000 0.00002 0.00003 1.90509 A54 1.94764 -0.00002 0.00004 -0.00015 -0.00010 1.94754 A55 1.87235 0.00000 -0.00008 0.00009 0.00001 1.87236 A56 1.89388 0.00001 -0.00003 0.00006 0.00002 1.89391 A57 1.86976 0.00001 -0.00003 0.00011 0.00008 1.86984 D1 -0.79826 0.00000 -0.00002 -0.00039 -0.00041 -0.79867 D2 1.28040 0.00001 -0.00001 -0.00029 -0.00030 1.28010 D3 -2.92135 0.00000 -0.00002 -0.00024 -0.00026 -2.92160 D4 1.29616 -0.00001 0.00000 -0.00048 -0.00048 1.29568 D5 -2.90836 0.00000 0.00001 -0.00038 -0.00037 -2.90873 D6 -0.82692 0.00000 0.00000 -0.00032 -0.00032 -0.82725 D7 -2.98793 0.00000 0.00002 -0.00049 -0.00046 -2.98839 D8 -0.90927 0.00001 0.00003 -0.00039 -0.00036 -0.90962 D9 1.17217 0.00000 0.00002 -0.00033 -0.00031 1.17186 D10 0.85052 0.00000 -0.00014 0.00012 -0.00002 0.85050 D11 2.81019 0.00000 -0.00006 -0.00003 -0.00009 2.81010 D12 -1.48237 0.00001 -0.00017 0.00015 -0.00002 -1.48239 D13 -1.24209 0.00000 -0.00014 0.00015 0.00001 -1.24208 D14 0.71758 0.00000 -0.00006 0.00000 -0.00006 0.71753 D15 2.70821 0.00000 -0.00017 0.00018 0.00001 2.70822 D16 3.02433 0.00000 -0.00017 0.00021 0.00004 3.02437 D17 -1.29918 0.00000 -0.00009 0.00006 -0.00003 -1.29921 D18 0.69144 0.00000 -0.00019 0.00023 0.00004 0.69148 D19 0.81707 0.00001 0.00038 0.00013 0.00051 0.81759 D20 -2.31182 0.00000 0.00030 0.00013 0.00043 -2.31139 D21 -1.30230 0.00001 0.00046 0.00004 0.00050 -1.30181 D22 1.85199 0.00001 0.00037 0.00004 0.00041 1.85241 D23 2.96894 0.00000 0.00038 -0.00006 0.00032 2.96926 D24 -0.15995 -0.00001 0.00030 -0.00006 0.00024 -0.15972 D25 -0.89441 0.00000 -0.00039 0.00017 -0.00023 -0.89463 D26 1.21256 0.00000 -0.00055 0.00047 -0.00008 1.21248 D27 -3.02716 0.00000 -0.00041 0.00029 -0.00012 -3.02728 D28 2.23448 0.00000 -0.00031 0.00017 -0.00014 2.23433 D29 -1.94174 0.00001 -0.00047 0.00047 0.00000 -1.94174 D30 0.10172 0.00000 -0.00032 0.00029 -0.00003 0.10169 D31 0.98110 -0.00001 0.00013 -0.00041 -0.00028 0.98082 D32 -1.09614 0.00000 0.00009 -0.00034 -0.00024 -1.09638 D33 -3.10269 0.00000 0.00011 -0.00038 -0.00028 -3.10297 D34 -1.10761 -0.00001 0.00016 -0.00055 -0.00039 -1.10800 D35 3.09833 0.00000 0.00012 -0.00048 -0.00035 3.09798 D36 1.09178 -0.00001 0.00014 -0.00052 -0.00039 1.09140 D37 3.07832 -0.00001 0.00014 -0.00049 -0.00035 3.07797 D38 1.00108 0.00000 0.00010 -0.00042 -0.00032 1.00076 D39 -1.00547 -0.00001 0.00012 -0.00047 -0.00035 -1.00582 D40 -0.95508 0.00001 0.00005 0.00037 0.00042 -0.95466 D41 -2.92859 0.00000 -0.00004 0.00048 0.00044 -2.92815 D42 1.35686 0.00000 0.00009 0.00038 0.00047 1.35733 D43 1.12558 0.00001 0.00007 0.00037 0.00044 1.12602 D44 -0.84793 0.00000 -0.00002 0.00048 0.00047 -0.84746 D45 -2.84567 0.00000 0.00011 0.00038 0.00049 -2.84517 D46 3.13975 0.00000 0.00003 0.00038 0.00041 3.14016 D47 1.16623 0.00000 -0.00006 0.00049 0.00044 1.16667 D48 -0.83150 0.00000 0.00007 0.00039 0.00046 -0.83104 D49 -1.34395 0.00000 -0.00020 -0.00010 -0.00030 -1.34425 D50 2.88971 0.00000 -0.00017 -0.00012 -0.00029 2.88942 D51 0.74058 0.00000 -0.00021 0.00008 -0.00013 0.74045 D52 2.67596 -0.00001 -0.00030 -0.00006 -0.00036 2.67560 D53 0.62643 -0.00001 -0.00027 -0.00008 -0.00035 0.62608 D54 -1.52270 -0.00001 -0.00031 0.00012 -0.00019 -1.52289 D55 0.66875 0.00000 -0.00023 -0.00003 -0.00027 0.66849 D56 -1.38078 0.00000 -0.00021 -0.00005 -0.00026 -1.38104 D57 2.75328 0.00000 -0.00024 0.00015 -0.00009 2.75318 D58 3.09263 0.00001 0.00007 -0.00046 -0.00040 3.09224 D59 -1.10127 0.00001 0.00005 -0.00046 -0.00041 -1.10167 D60 1.00257 0.00001 0.00008 -0.00045 -0.00037 1.00220 D61 -1.10990 -0.00001 0.00002 -0.00051 -0.00050 -1.11040 D62 0.97939 -0.00001 0.00000 -0.00051 -0.00051 0.97888 D63 3.08322 -0.00001 0.00003 -0.00051 -0.00048 3.08275 D64 0.92411 0.00000 0.00004 -0.00056 -0.00052 0.92359 D65 3.01340 0.00000 0.00003 -0.00056 -0.00053 3.01286 D66 -1.16595 0.00000 0.00005 -0.00055 -0.00050 -1.16645 D67 -1.23054 0.00000 0.00012 -0.00006 0.00007 -1.23047 D68 0.88422 0.00000 0.00016 -0.00014 0.00002 0.88424 D69 2.96751 0.00000 0.00014 -0.00007 0.00006 2.96757 D70 3.00414 0.00000 0.00017 -0.00020 -0.00003 3.00410 D71 -1.16429 0.00000 0.00021 -0.00029 -0.00008 -1.16438 D72 0.91900 0.00000 0.00018 -0.00022 -0.00004 0.91896 D73 0.98364 0.00000 0.00017 -0.00023 -0.00006 0.98358 D74 3.09839 0.00000 0.00021 -0.00032 -0.00011 3.09829 D75 -1.10150 0.00000 0.00018 -0.00025 -0.00006 -1.10156 D76 1.02711 0.00000 0.00162 -0.00005 0.00157 1.02867 D77 3.10803 0.00000 0.00158 0.00000 0.00158 3.10961 D78 -1.11193 0.00000 0.00156 0.00007 0.00163 -1.11030 D79 3.11559 0.00001 0.00160 0.00021 0.00181 3.11740 D80 -1.08667 0.00001 0.00156 0.00026 0.00182 -1.08485 D81 0.97655 0.00002 0.00155 0.00033 0.00187 0.97843 D82 -1.14139 0.00002 0.00161 0.00018 0.00179 -1.13959 D83 0.93954 0.00002 0.00157 0.00023 0.00181 0.94134 D84 3.00276 0.00002 0.00156 0.00030 0.00186 3.00462 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003031 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-1.353308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006263 0.017992 -0.010538 2 6 0 0.004959 0.035818 1.530048 3 6 0 1.400950 0.012632 2.111469 4 6 0 2.378307 0.981578 1.485477 5 6 0 2.365825 0.817050 -0.039540 6 6 0 0.981709 0.986834 -0.687120 7 1 0 1.106212 0.623785 -1.713931 8 6 0 0.452188 2.446425 -0.868082 9 6 0 -0.520378 2.445358 -2.057379 10 1 0 -0.957792 3.437021 -2.193893 11 1 0 -0.005661 2.173350 -2.981931 12 1 0 -1.340210 1.739740 -1.906734 13 6 0 1.604500 3.397191 -1.207973 14 1 0 2.266117 3.556323 -0.353363 15 1 0 2.204203 3.012912 -2.037418 16 1 0 1.208406 4.370932 -1.504859 17 6 0 -0.305697 3.015012 0.338824 18 1 0 0.296739 3.035263 1.247700 19 1 0 -0.602676 4.044432 0.123233 20 1 0 -1.219344 2.452241 0.540936 21 1 0 2.706761 -0.199138 -0.265185 22 1 0 3.097225 1.486098 -0.492233 23 1 0 2.086332 1.999749 1.760976 24 1 0 3.366205 0.789844 1.903448 25 8 0 1.715637 -0.736198 3.002944 26 1 0 -0.470990 0.945440 1.905578 27 1 0 -0.544194 -0.813943 1.934950 28 1 0 0.253184 -0.995941 -0.328873 29 1 0 -1.025463 0.193353 -0.362595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540731 0.000000 3 C 2.546211 1.512408 0.000000 4 C 2.975354 2.555236 1.511936 0.000000 5 C 2.503225 2.940683 2.490966 1.533917 0.000000 6 C 1.540294 2.602750 2.992814 2.582768 1.537518 7 H 2.122765 3.475898 3.885108 3.461568 2.104177 8 C 2.615883 3.429587 3.962477 3.375641 2.646384 9 C 3.216516 4.353332 5.195090 4.805919 3.879849 10 H 4.166798 5.134473 5.985504 5.540445 4.748886 11 H 3.670796 4.992706 5.708764 5.202053 4.015116 12 H 2.887800 4.065010 5.161668 5.090115 4.251172 13 C 3.930317 4.621052 4.745037 3.699816 2.932914 14 H 4.219125 4.588466 4.402460 3.165948 2.758993 15 H 4.238390 5.140679 5.182679 4.070310 2.973121 16 H 4.759884 5.426984 5.666541 4.668886 4.014580 17 C 3.032135 3.223526 3.881907 3.557183 3.480119 18 H 3.283123 3.026801 3.331918 2.933784 3.295235 19 H 4.072569 4.291542 4.921688 4.485872 4.387993 20 H 2.775113 2.883810 3.909502 3.999763 3.982993 21 H 2.733585 3.252353 2.720013 2.137004 1.095350 22 H 3.466843 3.969262 3.439145 2.163959 1.089726 23 H 3.382983 2.870969 2.131016 1.094451 2.172268 24 H 3.953813 3.464961 2.123572 1.089680 2.185567 25 O 3.551734 2.385759 1.206027 2.385916 3.477360 26 H 2.178906 1.093143 2.101590 2.880327 3.442018 27 H 2.183211 1.089774 2.120842 3.459326 3.876462 28 H 1.093943 2.140498 2.879211 3.423244 2.798911 29 H 1.092458 2.160714 3.470034 3.952508 3.463264 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 C 1.563184 2.113108 0.000000 9 C 2.502233 2.466147 1.536332 0.000000 10 H 3.469214 3.522041 2.174190 1.092411 0.000000 11 H 2.765661 2.290248 2.180036 1.092574 1.767604 12 H 2.728669 2.695832 2.188811 1.092115 1.763368 13 C 2.543418 2.862877 1.532092 2.478423 2.745718 14 H 2.891948 3.434574 2.187955 3.449995 3.714212 15 H 2.724480 2.649180 2.181242 2.783138 3.194146 16 H 3.488869 3.754366 2.163580 2.646093 2.457513 17 C 2.612179 3.453297 1.534374 2.472324 2.649147 18 H 2.899788 3.904066 2.201687 3.455317 3.685081 19 H 3.537774 4.242203 2.156169 2.705343 2.421596 20 H 2.915505 3.719662 2.186180 2.690695 2.918474 21 H 2.135501 2.310374 3.527830 4.540897 5.510945 22 H 2.182350 2.490033 2.838963 4.056713 4.810917 23 H 2.870428 3.863792 3.127601 4.644711 5.193595 24 H 3.526424 4.268557 4.349383 5.790890 6.518643 25 O 4.138123 4.946702 5.168194 6.381922 7.181232 26 H 2.972226 3.961297 3.286092 4.237597 4.821890 27 H 3.527950 4.255025 4.413588 5.153863 5.940463 28 H 2.142543 2.295552 3.490019 3.927935 4.959427 29 H 2.182583 2.560356 2.741405 2.863378 3.725535 11 12 13 14 15 11 H 0.000000 12 H 1.767792 0.000000 13 C 2.690229 3.450612 0.000000 14 H 3.739379 4.326491 1.092437 0.000000 15 H 2.545677 3.768410 1.093295 1.770641 0.000000 16 H 2.912914 3.685121 1.092338 1.763033 1.766197 17 C 3.438871 2.781918 2.487468 2.717787 3.456318 18 H 4.327138 3.782649 2.805630 2.591014 3.798805 19 H 3.674155 3.158532 2.657565 2.948790 3.689311 20 H 3.736495 2.552127 3.453362 3.763934 4.322376 21 H 4.512942 4.778274 3.877811 3.782251 3.702788 22 H 4.037179 4.664331 2.528397 2.235141 2.348670 23 H 5.186688 5.026021 3.316574 2.631667 3.932962 24 H 6.095121 6.129448 4.425246 3.735879 4.671478 25 O 6.873650 6.290740 5.901617 5.476637 6.300776 26 H 5.060834 3.990010 4.473583 4.405823 5.194066 27 H 5.778378 4.681183 5.677015 5.677450 6.162647 28 H 4.141271 3.537302 4.679582 4.977510 4.774569 29 H 3.438212 2.207882 4.230360 4.705757 4.602792 16 17 18 19 20 16 H 0.000000 17 C 2.744120 0.000000 18 H 3.192449 1.090594 0.000000 19 H 2.457092 1.092877 1.758350 0.000000 20 H 3.709531 1.091930 1.771423 1.757791 0.000000 21 H 4.966629 4.446402 4.307943 5.395472 4.805615 22 H 3.593789 3.822057 3.642801 4.540169 4.542427 23 H 4.130247 2.962275 2.130348 3.754156 3.552568 24 H 5.394149 4.569714 3.859214 5.432635 5.064312 25 O 6.830838 5.025425 4.395233 6.043321 4.984149 26 H 5.117172 2.600994 2.321545 3.577408 2.166271 27 H 6.464273 4.155164 3.999483 5.185513 3.614838 28 H 5.576623 4.104377 4.328751 5.132471 3.849008 29 H 4.873100 2.995298 3.523878 3.904559 2.440600 21 22 23 24 25 21 H 0.000000 22 H 1.744716 0.000000 23 H 3.053745 2.522437 0.000000 24 H 2.473038 2.509264 1.766987 0.000000 25 O 3.457083 4.366194 3.027426 2.502413 0.000000 26 H 4.015018 4.332894 2.769905 3.840349 2.968746 27 H 3.973322 4.943818 3.855748 4.226624 2.500698 28 H 2.580503 3.778330 4.086815 4.226486 3.647909 29 H 3.754069 4.322564 4.178024 4.977700 4.438980 26 27 28 29 26 H 0.000000 27 H 1.761150 0.000000 28 H 3.047320 2.407037 0.000000 29 H 2.453096 2.554403 1.746567 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382480 -1.279804 -0.840835 2 6 0 1.501749 -1.282589 0.217975 3 6 0 2.288657 0.008587 0.249913 4 6 0 1.458334 1.272115 0.246814 5 6 0 0.443217 1.221935 -0.902065 6 6 0 -0.482176 -0.005734 -0.881110 7 1 0 -0.972629 -0.003826 -1.861467 8 6 0 -1.672074 0.014174 0.132443 9 6 0 -2.783475 -0.881468 -0.435824 10 1 0 -3.621115 -0.940456 0.262919 11 1 0 -3.159951 -0.483585 -1.381167 12 1 0 -2.429080 -1.898912 -0.614509 13 6 0 -2.237989 1.431443 0.268071 14 1 0 -1.549070 2.095855 0.794725 15 1 0 -2.452519 1.868190 -0.710971 16 1 0 -3.171402 1.406867 0.834939 17 6 0 -1.337419 -0.510618 1.534906 18 1 0 -0.535360 0.048873 2.017676 19 1 0 -2.222036 -0.423869 2.170757 20 1 0 -1.059260 -1.566297 1.513005 21 1 0 1.007345 1.186587 -1.840309 22 1 0 -0.131046 2.147577 -0.932235 23 1 0 0.941599 1.353356 1.208171 24 1 0 2.131201 2.124102 0.153164 25 8 0 3.494446 0.028503 0.263163 26 1 0 1.081433 -1.412997 1.218620 27 1 0 2.200916 -2.100581 0.045746 28 1 0 0.857093 -1.389460 -1.820339 29 1 0 -0.239519 -2.167686 -0.705753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290731 0.7372183 0.6738877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.9629520193 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000006 0.000017 Ang= -0.01 deg. 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(RM062X) = -467.056053642 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003582 -0.000001550 -0.000003356 2 6 0.000003923 0.000002984 0.000011597 3 6 0.000005230 -0.000010138 0.000002809 4 6 -0.000006585 0.000009569 -0.000012013 5 6 0.000010753 0.000011373 0.000009718 6 6 -0.000000130 -0.000002659 0.000015206 7 1 0.000004138 0.000001426 -0.000007033 8 6 0.000001280 -0.000004899 0.000007805 9 6 -0.000000539 -0.000005654 -0.000008060 10 1 -0.000002233 -0.000008094 -0.000002844 11 1 0.000004070 -0.000006939 -0.000000724 12 1 -0.000001763 -0.000012020 -0.000001301 13 6 0.000000024 0.000011812 -0.000004266 14 1 -0.000008235 0.000007926 0.000006232 15 1 -0.000005278 0.000005309 -0.000001546 16 1 -0.000009379 0.000000200 0.000000022 17 6 -0.000008182 -0.000003801 0.000000958 18 1 -0.000004502 -0.000003828 -0.000001110 19 1 -0.000009414 -0.000007140 -0.000003048 20 1 -0.000009411 -0.000009315 -0.000005114 21 1 0.000005453 0.000008711 0.000002624 22 1 -0.000000211 0.000007458 0.000001316 23 1 -0.000004712 0.000006319 0.000002659 24 1 0.000004259 0.000009379 0.000007810 25 8 0.000003160 0.000009244 0.000001046 26 1 -0.000000303 -0.000001798 -0.000009211 27 1 0.000007280 -0.000007898 -0.000003307 28 1 0.000012507 -0.000001115 -0.000002950 29 1 0.000005218 -0.000004862 -0.000003918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015206 RMS 0.000006449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008648 RMS 0.000002594 Search for a local minimum. Step number 13 out of a maximum of 174 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.66D-07 DEPred=-1.35D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 5.98D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00249 0.00279 0.00390 0.00582 Eigenvalues --- 0.00679 0.01112 0.01783 0.02240 0.03375 Eigenvalues --- 0.03758 0.03913 0.04452 0.04519 0.04731 Eigenvalues --- 0.04974 0.05097 0.05169 0.05294 0.05341 Eigenvalues --- 0.05475 0.05529 0.05570 0.05635 0.05676 Eigenvalues --- 0.05975 0.06089 0.06932 0.07935 0.08588 Eigenvalues --- 0.08761 0.08860 0.08979 0.09387 0.10163 Eigenvalues --- 0.12600 0.14754 0.15421 0.15572 0.15806 Eigenvalues --- 0.15877 0.16000 0.16017 0.16067 0.16077 Eigenvalues --- 0.16103 0.16305 0.16729 0.18507 0.21877 Eigenvalues --- 0.24927 0.25077 0.27069 0.27492 0.27708 Eigenvalues --- 0.28293 0.28990 0.29003 0.29858 0.30301 Eigenvalues --- 0.30378 0.31527 0.31741 0.31842 0.31902 Eigenvalues --- 0.31979 0.32100 0.32171 0.32175 0.32185 Eigenvalues --- 0.32204 0.32229 0.32268 0.32338 0.32448 Eigenvalues --- 0.32712 0.32934 0.33086 0.33401 0.36626 Eigenvalues --- 0.99861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.72982095D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89789 0.06905 0.01775 0.01242 0.00289 Iteration 1 RMS(Cart)= 0.00009178 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91156 0.00000 0.00000 0.00000 0.00000 2.91156 R2 2.91073 -0.00001 -0.00002 0.00000 -0.00002 2.91072 R3 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R4 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R5 2.85804 0.00000 0.00000 0.00000 0.00000 2.85804 R6 2.06574 0.00000 0.00000 -0.00001 0.00000 2.06574 R7 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R8 2.85714 0.00000 0.00000 0.00002 0.00002 2.85716 R9 2.27906 0.00000 0.00000 0.00000 0.00000 2.27906 R10 2.89868 -0.00001 0.00000 -0.00003 -0.00002 2.89866 R11 2.06821 0.00000 0.00000 0.00000 0.00000 2.06821 R12 2.05920 0.00001 0.00000 0.00001 0.00001 2.05921 R13 2.90549 0.00000 -0.00002 0.00001 -0.00001 2.90548 R14 2.06991 0.00000 0.00000 -0.00001 0.00000 2.06991 R15 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R16 2.07151 0.00001 0.00000 0.00001 0.00002 2.07153 R17 2.95399 -0.00001 0.00002 -0.00003 -0.00001 2.95398 R18 2.90325 0.00000 0.00000 0.00001 0.00002 2.90326 R19 2.89523 0.00001 -0.00001 0.00003 0.00003 2.89526 R20 2.89955 0.00000 -0.00001 0.00001 0.00000 2.89955 R21 2.06436 0.00000 0.00000 0.00000 0.00000 2.06435 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.06380 0.00001 0.00001 0.00001 0.00001 2.06381 R24 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R25 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R26 2.06422 0.00000 0.00000 -0.00001 0.00000 2.06422 R27 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R28 2.06524 0.00000 0.00000 -0.00001 0.00000 2.06523 R29 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 A1 2.01226 0.00000 -0.00002 0.00000 -0.00002 2.01224 A2 1.87545 0.00000 0.00002 0.00001 0.00003 1.87548 A3 1.90410 0.00000 0.00001 0.00000 0.00001 1.90411 A4 1.87869 0.00000 0.00000 0.00000 0.00000 1.87868 A5 1.93466 0.00000 -0.00001 0.00000 -0.00002 1.93464 A6 1.85070 0.00000 0.00001 0.00001 0.00001 1.85071 A7 1.97245 0.00000 0.00003 -0.00003 0.00000 1.97245 A8 1.92832 -0.00001 -0.00002 -0.00004 -0.00006 1.92826 A9 1.93780 0.00000 0.00001 -0.00001 0.00000 1.93780 A10 1.85727 0.00000 -0.00001 0.00003 0.00002 1.85729 A11 1.88634 0.00000 -0.00001 0.00002 0.00001 1.88635 A12 1.87739 0.00000 0.00000 0.00004 0.00004 1.87742 A13 2.01272 0.00000 0.00000 0.00000 -0.00001 2.01271 A14 2.13475 0.00000 0.00000 0.00001 0.00000 2.13475 A15 2.13565 0.00000 0.00001 0.00000 0.00000 2.13565 A16 1.91520 0.00000 -0.00003 0.00005 0.00002 1.91522 A17 1.89602 0.00000 0.00002 -0.00003 -0.00001 1.89601 A18 1.89070 0.00000 0.00001 -0.00002 -0.00002 1.89068 A19 1.92610 0.00000 -0.00002 0.00002 0.00000 1.92610 A20 1.94965 0.00000 0.00002 -0.00001 0.00001 1.94966 A21 1.88493 0.00000 0.00001 -0.00002 -0.00001 1.88493 A22 1.99788 0.00000 -0.00003 0.00001 -0.00002 1.99787 A23 1.87736 0.00000 0.00002 -0.00001 0.00000 1.87736 A24 1.91951 0.00000 0.00002 0.00001 0.00003 1.91955 A25 1.87118 0.00000 0.00001 -0.00003 -0.00002 1.87116 A26 1.94062 0.00000 -0.00001 0.00000 0.00000 1.94061 A27 1.84949 0.00000 -0.00001 0.00001 0.00000 1.84949 A28 1.89965 0.00000 0.00003 0.00000 0.00003 1.89968 A29 1.85041 0.00000 0.00001 -0.00001 -0.00001 1.85040 A30 2.00522 -0.00001 -0.00002 0.00000 -0.00002 2.00520 A31 1.82938 0.00000 0.00001 0.00000 0.00001 1.82938 A32 2.04521 0.00000 -0.00001 0.00002 0.00002 2.04522 A33 1.81242 0.00000 -0.00001 -0.00002 -0.00003 1.81239 A34 1.87906 -0.00001 -0.00002 -0.00002 -0.00004 1.87902 A35 1.92874 0.00001 0.00002 0.00002 0.00004 1.92878 A36 2.00674 0.00000 0.00001 -0.00001 -0.00001 2.00674 A37 1.88054 0.00000 0.00000 -0.00001 -0.00001 1.88053 A38 1.87180 0.00000 -0.00001 0.00002 0.00001 1.87181 A39 1.89235 0.00000 0.00001 0.00000 0.00001 1.89236 A40 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A41 1.93586 0.00000 0.00000 -0.00002 -0.00001 1.93585 A42 1.94860 0.00000 -0.00001 0.00000 -0.00001 1.94860 A43 1.88482 0.00000 0.00000 0.00001 0.00001 1.88483 A44 1.87881 0.00000 0.00000 0.00000 0.00001 1.87882 A45 1.88549 0.00000 0.00000 0.00000 0.00000 1.88549 A46 1.95234 0.00000 0.00001 -0.00001 0.00000 1.95233 A47 1.94201 0.00000 0.00000 -0.00001 -0.00001 1.94200 A48 1.91852 0.00000 0.00000 -0.00001 -0.00001 1.91851 A49 1.88861 0.00000 0.00001 0.00003 0.00004 1.88865 A50 1.87798 0.00000 -0.00001 0.00000 0.00000 1.87798 A51 1.88182 0.00000 -0.00001 0.00000 -0.00001 1.88181 A52 1.97094 0.00000 0.00001 -0.00003 -0.00002 1.97092 A53 1.90509 0.00000 0.00000 -0.00001 -0.00001 1.90509 A54 1.94754 0.00000 0.00001 -0.00001 0.00000 1.94754 A55 1.87236 0.00000 -0.00001 0.00002 0.00001 1.87237 A56 1.89391 0.00000 0.00000 0.00002 0.00002 1.89393 A57 1.86984 0.00000 -0.00002 0.00002 0.00000 1.86984 D1 -0.79867 0.00000 0.00008 -0.00010 -0.00003 -0.79869 D2 1.28010 0.00000 0.00007 -0.00011 -0.00004 1.28006 D3 -2.92160 0.00000 0.00006 -0.00009 -0.00003 -2.92163 D4 1.29568 0.00000 0.00008 -0.00010 -0.00002 1.29566 D5 -2.90873 0.00000 0.00007 -0.00010 -0.00004 -2.90877 D6 -0.82725 0.00000 0.00006 -0.00009 -0.00003 -0.82728 D7 -2.98839 0.00000 0.00010 -0.00009 0.00001 -2.98838 D8 -0.90962 0.00000 0.00009 -0.00009 0.00000 -0.90963 D9 1.17186 0.00000 0.00008 -0.00008 0.00000 1.17186 D10 0.85050 0.00000 -0.00004 0.00006 0.00003 0.85052 D11 2.81010 0.00000 -0.00001 0.00006 0.00004 2.81015 D12 -1.48239 0.00000 -0.00004 0.00003 -0.00001 -1.48240 D13 -1.24208 0.00000 -0.00005 0.00005 0.00001 -1.24207 D14 0.71753 0.00000 -0.00002 0.00005 0.00002 0.71755 D15 2.70822 0.00000 -0.00005 0.00002 -0.00003 2.70819 D16 3.02437 0.00000 -0.00005 0.00005 0.00000 3.02437 D17 -1.29921 0.00000 -0.00002 0.00004 0.00002 -1.29919 D18 0.69148 0.00000 -0.00005 0.00001 -0.00003 0.69145 D19 0.81759 0.00000 -0.00001 0.00002 0.00001 0.81760 D20 -2.31139 0.00000 -0.00003 -0.00003 -0.00006 -2.31145 D21 -1.30181 0.00000 0.00000 0.00007 0.00007 -1.30173 D22 1.85241 0.00000 -0.00002 0.00001 0.00000 1.85240 D23 2.96926 0.00000 0.00001 0.00000 0.00001 2.96927 D24 -0.15972 0.00000 0.00000 -0.00006 -0.00006 -0.15978 D25 -0.89463 0.00000 -0.00005 0.00005 0.00001 -0.89463 D26 1.21248 0.00000 -0.00009 0.00010 0.00001 1.21249 D27 -3.02728 0.00000 -0.00006 0.00005 -0.00001 -3.02729 D28 2.23433 0.00000 -0.00003 0.00011 0.00008 2.23442 D29 -1.94174 0.00000 -0.00007 0.00015 0.00009 -1.94165 D30 0.10169 0.00000 -0.00004 0.00011 0.00006 0.10175 D31 0.98082 0.00000 0.00007 -0.00011 -0.00003 0.98079 D32 -1.09638 0.00000 0.00007 -0.00007 0.00000 -1.09639 D33 -3.10297 0.00000 0.00006 -0.00008 -0.00002 -3.10299 D34 -1.10800 0.00000 0.00009 -0.00012 -0.00003 -1.10803 D35 3.09798 0.00000 0.00008 -0.00008 0.00000 3.09798 D36 1.09140 0.00000 0.00008 -0.00010 -0.00002 1.09138 D37 3.07797 0.00000 0.00008 -0.00011 -0.00003 3.07793 D38 1.00076 0.00000 0.00007 -0.00007 0.00000 1.00076 D39 -1.00582 0.00000 0.00006 -0.00009 -0.00002 -1.00584 D40 -0.95466 0.00000 -0.00005 0.00006 0.00001 -0.95465 D41 -2.92815 0.00000 -0.00008 0.00007 0.00000 -2.92815 D42 1.35733 0.00000 -0.00006 0.00008 0.00002 1.35735 D43 1.12602 0.00000 -0.00004 0.00003 -0.00001 1.12601 D44 -0.84746 0.00000 -0.00007 0.00004 -0.00002 -0.84749 D45 -2.84517 0.00000 -0.00005 0.00005 0.00000 -2.84517 D46 3.14016 0.00000 -0.00005 0.00003 -0.00002 3.14014 D47 1.16667 0.00000 -0.00008 0.00005 -0.00003 1.16664 D48 -0.83104 0.00000 -0.00006 0.00006 -0.00001 -0.83105 D49 -1.34425 0.00000 -0.00002 0.00001 -0.00001 -1.34426 D50 2.88942 0.00000 -0.00002 0.00003 0.00001 2.88943 D51 0.74045 0.00000 -0.00005 0.00002 -0.00003 0.74042 D52 2.67560 0.00000 -0.00003 -0.00002 -0.00005 2.67555 D53 0.62608 0.00000 -0.00003 0.00000 -0.00003 0.62604 D54 -1.52289 0.00000 -0.00006 -0.00001 -0.00007 -1.52296 D55 0.66849 0.00000 -0.00003 -0.00002 -0.00005 0.66844 D56 -1.38104 0.00000 -0.00003 0.00000 -0.00003 -1.38107 D57 2.75318 0.00000 -0.00006 -0.00001 -0.00007 2.75311 D58 3.09224 0.00000 0.00008 0.00019 0.00027 3.09251 D59 -1.10167 0.00000 0.00008 0.00019 0.00027 -1.10140 D60 1.00220 0.00000 0.00007 0.00019 0.00026 1.00246 D61 -1.11040 0.00000 0.00009 0.00020 0.00029 -1.11011 D62 0.97888 0.00000 0.00009 0.00020 0.00029 0.97917 D63 3.08275 0.00000 0.00009 0.00019 0.00028 3.08303 D64 0.92359 0.00000 0.00009 0.00021 0.00030 0.92389 D65 3.01286 0.00000 0.00009 0.00021 0.00030 3.01317 D66 -1.16645 0.00000 0.00008 0.00021 0.00029 -1.16616 D67 -1.23047 0.00000 0.00003 0.00003 0.00005 -1.23042 D68 0.88424 0.00000 0.00005 0.00005 0.00009 0.88433 D69 2.96757 0.00000 0.00003 0.00004 0.00007 2.96764 D70 3.00410 0.00000 0.00004 0.00005 0.00009 3.00420 D71 -1.16438 0.00000 0.00006 0.00007 0.00013 -1.16424 D72 0.91896 0.00000 0.00005 0.00006 0.00011 0.91907 D73 0.98358 0.00000 0.00006 0.00002 0.00008 0.98366 D74 3.09829 0.00000 0.00007 0.00004 0.00012 3.09841 D75 -1.10156 0.00000 0.00006 0.00003 0.00009 -1.10147 D76 1.02867 0.00000 -0.00005 -0.00001 -0.00006 1.02862 D77 3.10961 0.00000 -0.00005 -0.00001 -0.00006 3.10955 D78 -1.11030 0.00000 -0.00006 -0.00001 -0.00007 -1.11037 D79 3.11740 0.00000 -0.00008 -0.00003 -0.00011 3.11729 D80 -1.08485 0.00000 -0.00008 -0.00003 -0.00011 -1.08497 D81 0.97843 0.00000 -0.00009 -0.00003 -0.00012 0.97831 D82 -1.13959 0.00000 -0.00009 -0.00002 -0.00011 -1.13971 D83 0.94134 0.00000 -0.00009 -0.00003 -0.00012 0.94122 D84 3.00462 0.00000 -0.00010 -0.00002 -0.00013 3.00449 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-5.124493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5403 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5124 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5119 -DE/DX = 0.0 ! ! R9 R(3,25) 1.206 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5339 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0945 -DE/DX = 0.0 ! ! R12 R(4,24) 1.0897 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5375 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0953 -DE/DX = 0.0 ! ! R15 R(5,22) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5632 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5363 -DE/DX = 0.0 ! ! R19 R(8,13) 1.5321 -DE/DX = 0.0 ! ! R20 R(8,17) 1.5344 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R22 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R23 R(9,12) 1.0921 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0924 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R26 R(13,16) 1.0923 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0906 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2941 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.4556 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.097 -DE/DX = 0.0 ! ! A4 A(6,1,28) 107.6409 -DE/DX = 0.0 ! ! A5 A(6,1,29) 110.8477 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.0374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0132 -DE/DX = 0.0 ! ! A8 A(1,2,26) 110.4846 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.0277 -DE/DX = 0.0 ! ! A10 A(3,2,26) 106.4138 -DE/DX = 0.0 ! ! A11 A(3,2,27) 108.0795 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.5663 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3201 -DE/DX = 0.0 ! ! A14 A(2,3,25) 122.312 -DE/DX = 0.0 ! ! A15 A(4,3,25) 122.3637 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7327 -DE/DX = 0.0 ! ! A17 A(3,4,23) 108.6341 -DE/DX = 0.0 ! ! A18 A(3,4,24) 108.329 -DE/DX = 0.0 ! ! A19 A(5,4,23) 110.3575 -DE/DX = 0.0 ! ! A20 A(5,4,24) 111.7065 -DE/DX = 0.0 ! ! A21 A(23,4,24) 107.9987 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.4704 -DE/DX = 0.0 ! ! A23 A(4,5,21) 107.5647 -DE/DX = 0.0 ! ! A24 A(4,5,22) 109.9801 -DE/DX = 0.0 ! ! A25 A(6,5,21) 107.2106 -DE/DX = 0.0 ! ! A26 A(6,5,22) 111.1891 -DE/DX = 0.0 ! ! A27 A(21,5,22) 105.9681 -DE/DX = 0.0 ! ! A28 A(1,6,5) 108.8418 -DE/DX = 0.0 ! ! A29 A(1,6,7) 106.0207 -DE/DX = 0.0 ! ! A30 A(1,6,8) 114.8906 -DE/DX = 0.0 ! ! A31 A(5,6,7) 104.8155 -DE/DX = 0.0 ! ! A32 A(5,6,8) 117.1818 -DE/DX = 0.0 ! ! A33 A(7,6,8) 103.8439 -DE/DX = 0.0 ! ! A34 A(6,8,9) 107.6624 -DE/DX = 0.0 ! ! A35 A(6,8,13) 110.5086 -DE/DX = 0.0 ! ! A36 A(6,8,17) 114.9779 -DE/DX = 0.0 ! ! A37 A(9,8,13) 107.7472 -DE/DX = 0.0 ! ! A38 A(9,8,17) 107.246 -DE/DX = 0.0 ! ! A39 A(13,8,17) 108.4235 -DE/DX = 0.0 ! ! A40 A(8,9,10) 110.462 -DE/DX = 0.0 ! ! A41 A(8,9,11) 110.9167 -DE/DX = 0.0 ! ! A42 A(8,9,12) 111.6468 -DE/DX = 0.0 ! ! A43 A(10,9,11) 107.9923 -DE/DX = 0.0 ! ! A44 A(10,9,12) 107.6481 -DE/DX = 0.0 ! ! A45 A(11,9,12) 108.0304 -DE/DX = 0.0 ! ! A46 A(8,13,14) 111.8607 -DE/DX = 0.0 ! ! A47 A(8,13,15) 111.2688 -DE/DX = 0.0 ! ! A48 A(8,13,16) 109.9233 -DE/DX = 0.0 ! ! A49 A(14,13,15) 108.2096 -DE/DX = 0.0 ! ! A50 A(14,13,16) 107.6005 -DE/DX = 0.0 ! ! A51 A(15,13,16) 107.8202 -DE/DX = 0.0 ! ! A52 A(8,17,18) 112.9265 -DE/DX = 0.0 ! ! A53 A(8,17,19) 109.1537 -DE/DX = 0.0 ! ! A54 A(8,17,20) 111.5859 -DE/DX = 0.0 ! ! A55 A(18,17,19) 107.2785 -DE/DX = 0.0 ! ! A56 A(18,17,20) 108.5129 -DE/DX = 0.0 ! ! A57 A(19,17,20) 107.134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.7603 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 73.3442 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -167.3954 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 74.2373 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -166.6581 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) -47.3978 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -171.2223 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) -52.1177 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 67.1427 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 48.73 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 161.0071 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -84.9347 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) -71.1659 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) 41.1112 -DE/DX = 0.0 ! ! D15 D(28,1,6,8) 155.1694 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 173.2835 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) -74.4394 -DE/DX = 0.0 ! ! D18 D(29,1,6,8) 39.6188 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 46.8443 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -132.4327 -DE/DX = 0.0 ! ! D21 D(26,2,3,4) -74.588 -DE/DX = 0.0 ! ! D22 D(26,2,3,25) 106.135 -DE/DX = 0.0 ! ! D23 D(27,2,3,4) 170.1259 -DE/DX = 0.0 ! ! D24 D(27,2,3,25) -9.1511 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -51.2587 -DE/DX = 0.0 ! ! D26 D(2,3,4,23) 69.4701 -DE/DX = 0.0 ! ! D27 D(2,3,4,24) -173.4504 -DE/DX = 0.0 ! ! D28 D(25,3,4,5) 128.0179 -DE/DX = 0.0 ! ! D29 D(25,3,4,23) -111.2532 -DE/DX = 0.0 ! ! D30 D(25,3,4,24) 5.8262 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 56.1969 -DE/DX = 0.0 ! ! D32 D(3,4,5,21) -62.8182 -DE/DX = 0.0 ! ! D33 D(3,4,5,22) -177.7868 -DE/DX = 0.0 ! ! D34 D(23,4,5,6) -63.4838 -DE/DX = 0.0 ! ! D35 D(23,4,5,21) 177.5011 -DE/DX = 0.0 ! ! D36 D(23,4,5,22) 62.5324 -DE/DX = 0.0 ! ! D37 D(24,4,5,6) 176.3544 -DE/DX = 0.0 ! ! D38 D(24,4,5,21) 57.3393 -DE/DX = 0.0 ! ! D39 D(24,4,5,22) -57.6293 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -54.6978 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -167.7704 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 77.7693 -DE/DX = 0.0 ! ! D43 D(21,5,6,1) 64.5164 -DE/DX = 0.0 ! ! D44 D(21,5,6,7) -48.5562 -DE/DX = 0.0 ! ! D45 D(21,5,6,8) -163.0165 -DE/DX = 0.0 ! ! D46 D(22,5,6,1) 179.9179 -DE/DX = 0.0 ! ! D47 D(22,5,6,7) 66.8453 -DE/DX = 0.0 ! ! D48 D(22,5,6,8) -47.6151 -DE/DX = 0.0 ! ! D49 D(1,6,8,9) -77.0196 -DE/DX = 0.0 ! ! D50 D(1,6,8,13) 165.5513 -DE/DX = 0.0 ! ! D51 D(1,6,8,17) 42.4248 -DE/DX = 0.0 ! ! D52 D(5,6,8,9) 153.3007 -DE/DX = 0.0 ! ! D53 D(5,6,8,13) 35.8715 -DE/DX = 0.0 ! ! D54 D(5,6,8,17) -87.255 -DE/DX = 0.0 ! ! D55 D(7,6,8,9) 38.3014 -DE/DX = 0.0 ! ! D56 D(7,6,8,13) -79.1277 -DE/DX = 0.0 ! ! D57 D(7,6,8,17) 157.7458 -DE/DX = 0.0 ! ! D58 D(6,8,9,10) 177.1723 -DE/DX = 0.0 ! ! D59 D(6,8,9,11) -63.1211 -DE/DX = 0.0 ! ! D60 D(6,8,9,12) 57.4218 -DE/DX = 0.0 ! ! D61 D(13,8,9,10) -63.6211 -DE/DX = 0.0 ! ! D62 D(13,8,9,11) 56.0855 -DE/DX = 0.0 ! ! D63 D(13,8,9,12) 176.6285 -DE/DX = 0.0 ! ! D64 D(17,8,9,10) 52.9178 -DE/DX = 0.0 ! ! D65 D(17,8,9,11) 172.6244 -DE/DX = 0.0 ! ! D66 D(17,8,9,12) -66.8327 -DE/DX = 0.0 ! ! D67 D(6,8,13,14) -70.5007 -DE/DX = 0.0 ! ! D68 D(6,8,13,15) 50.6631 -DE/DX = 0.0 ! ! D69 D(6,8,13,16) 170.0295 -DE/DX = 0.0 ! ! D70 D(9,8,13,14) 172.1224 -DE/DX = 0.0 ! ! D71 D(9,8,13,15) -66.7138 -DE/DX = 0.0 ! ! D72 D(9,8,13,16) 52.6526 -DE/DX = 0.0 ! ! D73 D(17,8,13,14) 56.3551 -DE/DX = 0.0 ! ! D74 D(17,8,13,15) 177.5189 -DE/DX = 0.0 ! ! D75 D(17,8,13,16) -63.1147 -DE/DX = 0.0 ! ! D76 D(6,8,17,18) 58.9386 -DE/DX = 0.0 ! ! D77 D(6,8,17,19) 178.1674 -DE/DX = 0.0 ! ! D78 D(6,8,17,20) -63.6155 -DE/DX = 0.0 ! ! D79 D(9,8,17,18) 178.6138 -DE/DX = 0.0 ! ! D80 D(9,8,17,19) -62.1574 -DE/DX = 0.0 ! ! D81 D(9,8,17,20) 56.0597 -DE/DX = 0.0 ! ! D82 D(13,8,17,18) -65.2939 -DE/DX = 0.0 ! ! D83 D(13,8,17,19) 53.9349 -DE/DX = 0.0 ! ! D84 D(13,8,17,20) 172.152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006263 0.017992 -0.010538 2 6 0 0.004959 0.035818 1.530048 3 6 0 1.400950 0.012632 2.111469 4 6 0 2.378307 0.981578 1.485477 5 6 0 2.365825 0.817050 -0.039540 6 6 0 0.981709 0.986834 -0.687120 7 1 0 1.106212 0.623785 -1.713931 8 6 0 0.452188 2.446425 -0.868082 9 6 0 -0.520378 2.445358 -2.057379 10 1 0 -0.957792 3.437021 -2.193893 11 1 0 -0.005661 2.173350 -2.981931 12 1 0 -1.340210 1.739740 -1.906734 13 6 0 1.604500 3.397191 -1.207973 14 1 0 2.266117 3.556323 -0.353363 15 1 0 2.204203 3.012912 -2.037418 16 1 0 1.208406 4.370932 -1.504859 17 6 0 -0.305697 3.015012 0.338824 18 1 0 0.296739 3.035263 1.247700 19 1 0 -0.602676 4.044432 0.123233 20 1 0 -1.219344 2.452241 0.540936 21 1 0 2.706761 -0.199138 -0.265185 22 1 0 3.097225 1.486098 -0.492233 23 1 0 2.086332 1.999749 1.760976 24 1 0 3.366205 0.789844 1.903448 25 8 0 1.715637 -0.736198 3.002944 26 1 0 -0.470990 0.945440 1.905578 27 1 0 -0.544194 -0.813943 1.934950 28 1 0 0.253184 -0.995941 -0.328873 29 1 0 -1.025463 0.193353 -0.362595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540731 0.000000 3 C 2.546211 1.512408 0.000000 4 C 2.975354 2.555236 1.511936 0.000000 5 C 2.503225 2.940683 2.490966 1.533917 0.000000 6 C 1.540294 2.602750 2.992814 2.582768 1.537518 7 H 2.122765 3.475898 3.885108 3.461568 2.104177 8 C 2.615883 3.429587 3.962477 3.375641 2.646384 9 C 3.216516 4.353332 5.195090 4.805919 3.879849 10 H 4.166798 5.134473 5.985504 5.540445 4.748886 11 H 3.670796 4.992706 5.708764 5.202053 4.015116 12 H 2.887800 4.065010 5.161668 5.090115 4.251172 13 C 3.930317 4.621052 4.745037 3.699816 2.932914 14 H 4.219125 4.588466 4.402460 3.165948 2.758993 15 H 4.238390 5.140679 5.182679 4.070310 2.973121 16 H 4.759884 5.426984 5.666541 4.668886 4.014580 17 C 3.032135 3.223526 3.881907 3.557183 3.480119 18 H 3.283123 3.026801 3.331918 2.933784 3.295235 19 H 4.072569 4.291542 4.921688 4.485872 4.387993 20 H 2.775113 2.883810 3.909502 3.999763 3.982993 21 H 2.733585 3.252353 2.720013 2.137004 1.095350 22 H 3.466843 3.969262 3.439145 2.163959 1.089726 23 H 3.382983 2.870969 2.131016 1.094451 2.172268 24 H 3.953813 3.464961 2.123572 1.089680 2.185567 25 O 3.551734 2.385759 1.206027 2.385916 3.477360 26 H 2.178906 1.093143 2.101590 2.880327 3.442018 27 H 2.183211 1.089774 2.120842 3.459326 3.876462 28 H 1.093943 2.140498 2.879211 3.423244 2.798911 29 H 1.092458 2.160714 3.470034 3.952508 3.463264 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 C 1.563184 2.113108 0.000000 9 C 2.502233 2.466147 1.536332 0.000000 10 H 3.469214 3.522041 2.174190 1.092411 0.000000 11 H 2.765661 2.290248 2.180036 1.092574 1.767604 12 H 2.728669 2.695832 2.188811 1.092115 1.763368 13 C 2.543418 2.862877 1.532092 2.478423 2.745718 14 H 2.891948 3.434574 2.187955 3.449995 3.714212 15 H 2.724480 2.649180 2.181242 2.783138 3.194146 16 H 3.488869 3.754366 2.163580 2.646093 2.457513 17 C 2.612179 3.453297 1.534374 2.472324 2.649147 18 H 2.899788 3.904066 2.201687 3.455317 3.685081 19 H 3.537774 4.242203 2.156169 2.705343 2.421596 20 H 2.915505 3.719662 2.186180 2.690695 2.918474 21 H 2.135501 2.310374 3.527830 4.540897 5.510945 22 H 2.182350 2.490033 2.838963 4.056713 4.810917 23 H 2.870428 3.863792 3.127601 4.644711 5.193595 24 H 3.526424 4.268557 4.349383 5.790890 6.518643 25 O 4.138123 4.946702 5.168194 6.381922 7.181232 26 H 2.972226 3.961297 3.286092 4.237597 4.821890 27 H 3.527950 4.255025 4.413588 5.153863 5.940463 28 H 2.142543 2.295552 3.490019 3.927935 4.959427 29 H 2.182583 2.560356 2.741405 2.863378 3.725535 11 12 13 14 15 11 H 0.000000 12 H 1.767792 0.000000 13 C 2.690229 3.450612 0.000000 14 H 3.739379 4.326491 1.092437 0.000000 15 H 2.545677 3.768410 1.093295 1.770641 0.000000 16 H 2.912914 3.685121 1.092338 1.763033 1.766197 17 C 3.438871 2.781918 2.487468 2.717787 3.456318 18 H 4.327138 3.782649 2.805630 2.591014 3.798805 19 H 3.674155 3.158532 2.657565 2.948790 3.689311 20 H 3.736495 2.552127 3.453362 3.763934 4.322376 21 H 4.512942 4.778274 3.877811 3.782251 3.702788 22 H 4.037179 4.664331 2.528397 2.235141 2.348670 23 H 5.186688 5.026021 3.316574 2.631667 3.932962 24 H 6.095121 6.129448 4.425246 3.735879 4.671478 25 O 6.873650 6.290740 5.901617 5.476637 6.300776 26 H 5.060834 3.990010 4.473583 4.405823 5.194066 27 H 5.778378 4.681183 5.677015 5.677450 6.162647 28 H 4.141271 3.537302 4.679582 4.977510 4.774569 29 H 3.438212 2.207882 4.230360 4.705757 4.602792 16 17 18 19 20 16 H 0.000000 17 C 2.744120 0.000000 18 H 3.192449 1.090594 0.000000 19 H 2.457092 1.092877 1.758350 0.000000 20 H 3.709531 1.091930 1.771423 1.757791 0.000000 21 H 4.966629 4.446402 4.307943 5.395472 4.805615 22 H 3.593789 3.822057 3.642801 4.540169 4.542427 23 H 4.130247 2.962275 2.130348 3.754156 3.552568 24 H 5.394149 4.569714 3.859214 5.432635 5.064312 25 O 6.830838 5.025425 4.395233 6.043321 4.984149 26 H 5.117172 2.600994 2.321545 3.577408 2.166271 27 H 6.464273 4.155164 3.999483 5.185513 3.614838 28 H 5.576623 4.104377 4.328751 5.132471 3.849008 29 H 4.873100 2.995298 3.523878 3.904559 2.440600 21 22 23 24 25 21 H 0.000000 22 H 1.744716 0.000000 23 H 3.053745 2.522437 0.000000 24 H 2.473038 2.509264 1.766987 0.000000 25 O 3.457083 4.366194 3.027426 2.502413 0.000000 26 H 4.015018 4.332894 2.769905 3.840349 2.968746 27 H 3.973322 4.943818 3.855748 4.226624 2.500698 28 H 2.580503 3.778330 4.086815 4.226486 3.647909 29 H 3.754069 4.322564 4.178024 4.977700 4.438980 26 27 28 29 26 H 0.000000 27 H 1.761150 0.000000 28 H 3.047320 2.407037 0.000000 29 H 2.453096 2.554403 1.746567 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382480 -1.279804 -0.840835 2 6 0 1.501749 -1.282589 0.217975 3 6 0 2.288657 0.008587 0.249913 4 6 0 1.458334 1.272115 0.246814 5 6 0 0.443217 1.221935 -0.902065 6 6 0 -0.482176 -0.005734 -0.881110 7 1 0 -0.972629 -0.003826 -1.861467 8 6 0 -1.672074 0.014174 0.132443 9 6 0 -2.783475 -0.881468 -0.435824 10 1 0 -3.621115 -0.940456 0.262919 11 1 0 -3.159951 -0.483585 -1.381167 12 1 0 -2.429080 -1.898912 -0.614509 13 6 0 -2.237989 1.431443 0.268071 14 1 0 -1.549070 2.095855 0.794725 15 1 0 -2.452519 1.868190 -0.710971 16 1 0 -3.171402 1.406867 0.834939 17 6 0 -1.337419 -0.510618 1.534906 18 1 0 -0.535360 0.048873 2.017676 19 1 0 -2.222036 -0.423869 2.170757 20 1 0 -1.059260 -1.566297 1.513005 21 1 0 1.007345 1.186587 -1.840309 22 1 0 -0.131046 2.147577 -0.932235 23 1 0 0.941599 1.353356 1.208171 24 1 0 2.131201 2.124102 0.153164 25 8 0 3.494446 0.028503 0.263163 26 1 0 1.081433 -1.412997 1.218620 27 1 0 2.200916 -2.100581 0.045746 28 1 0 0.857093 -1.389460 -1.820339 29 1 0 -0.239519 -2.167686 -0.705753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290731 0.7372183 0.6738877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61092 -10.62187 -10.55597 -10.54760 -10.54480 Alpha occ. eigenvalues -- -10.54285 -10.54062 -10.53991 -10.53051 -10.52896 Alpha occ. eigenvalues -- -10.52763 -1.16631 -0.95726 -0.90607 -0.85663 Alpha occ. eigenvalues -- -0.82165 -0.78487 -0.78322 -0.71735 -0.69207 Alpha occ. eigenvalues -- -0.62706 -0.59689 -0.56173 -0.54648 -0.54122 Alpha occ. eigenvalues -- -0.51946 -0.51693 -0.50751 -0.49058 -0.48872 Alpha occ. eigenvalues -- -0.46473 -0.46044 -0.44644 -0.44200 -0.43624 Alpha occ. eigenvalues -- -0.42304 -0.42072 -0.41290 -0.39813 -0.37381 Alpha occ. eigenvalues -- -0.36701 -0.36268 -0.30985 Alpha virt. eigenvalues -- 0.00268 0.01633 0.02005 0.02244 0.03124 Alpha virt. eigenvalues -- 0.03693 0.04187 0.04405 0.04532 0.05029 Alpha virt. eigenvalues -- 0.07053 0.07133 0.07616 0.08063 0.08253 Alpha virt. eigenvalues -- 0.08365 0.08782 0.10215 0.11096 0.11285 Alpha virt. eigenvalues -- 0.11890 0.12502 0.12533 0.12647 0.13530 Alpha virt. eigenvalues -- 0.13879 0.14552 0.14640 0.15449 0.16190 Alpha virt. eigenvalues -- 0.16544 0.17572 0.17814 0.18183 0.18781 Alpha virt. eigenvalues -- 0.19023 0.19565 0.20007 0.20998 0.21468 Alpha virt. eigenvalues -- 0.21812 0.22791 0.23451 0.23585 0.24496 Alpha virt. eigenvalues -- 0.24506 0.25403 0.25802 0.26514 0.26620 Alpha virt. eigenvalues -- 0.27164 0.27629 0.27980 0.28314 0.28578 Alpha virt. eigenvalues -- 0.29405 0.29957 0.30862 0.31351 0.32309 Alpha virt. eigenvalues -- 0.33148 0.33724 0.34327 0.34746 0.35634 Alpha virt. eigenvalues -- 0.35931 0.36842 0.37360 0.37750 0.38239 Alpha virt. eigenvalues -- 0.40118 0.42231 0.42439 0.43249 0.45144 Alpha virt. eigenvalues -- 0.45881 0.46971 0.48074 0.48913 0.49701 Alpha virt. eigenvalues -- 0.51320 0.52634 0.53489 0.54573 0.55111 Alpha virt. eigenvalues -- 0.55727 0.56813 0.57553 0.58605 0.59731 Alpha virt. eigenvalues -- 0.60258 0.60685 0.61544 0.62415 0.64171 Alpha virt. eigenvalues -- 0.64837 0.65266 0.66235 0.66481 0.67343 Alpha virt. eigenvalues -- 0.68301 0.69392 0.69750 0.70395 0.70570 Alpha virt. eigenvalues -- 0.70860 0.71448 0.72067 0.72943 0.73206 Alpha virt. eigenvalues -- 0.73613 0.75352 0.75993 0.76450 0.77486 Alpha virt. eigenvalues -- 0.78382 0.79103 0.79753 0.80553 0.81642 Alpha virt. eigenvalues -- 0.82608 0.83632 0.83983 0.85249 0.86871 Alpha virt. eigenvalues -- 0.87587 0.90047 0.90859 0.93147 0.93729 Alpha virt. eigenvalues -- 0.94307 0.98065 0.99231 0.99639 1.01212 Alpha virt. eigenvalues -- 1.02660 1.04788 1.07836 1.07983 1.10253 Alpha virt. eigenvalues -- 1.10524 1.11488 1.14067 1.14334 1.15602 Alpha virt. eigenvalues -- 1.16541 1.19959 1.20741 1.21191 1.22862 Alpha virt. eigenvalues -- 1.23267 1.25269 1.25497 1.26647 1.27083 Alpha virt. eigenvalues -- 1.27891 1.29191 1.29657 1.31821 1.33090 Alpha virt. eigenvalues -- 1.34435 1.35752 1.36710 1.37389 1.38673 Alpha virt. eigenvalues -- 1.40053 1.40307 1.40936 1.42449 1.43506 Alpha virt. eigenvalues -- 1.44374 1.45397 1.47403 1.48060 1.49784 Alpha virt. eigenvalues -- 1.50612 1.53831 1.54574 1.55542 1.56090 Alpha virt. eigenvalues -- 1.58377 1.59373 1.61115 1.61361 1.62883 Alpha virt. eigenvalues -- 1.65727 1.66531 1.70707 1.75789 1.79305 Alpha virt. eigenvalues -- 1.80711 1.82871 1.83777 1.85761 1.87715 Alpha virt. eigenvalues -- 1.87985 1.90700 1.93362 1.94566 1.94699 Alpha virt. eigenvalues -- 1.96080 1.97780 2.00011 2.01735 2.03647 Alpha virt. eigenvalues -- 2.04548 2.06637 2.07947 2.11358 2.16025 Alpha virt. eigenvalues -- 2.17886 2.21468 2.23065 2.23874 2.24025 Alpha virt. eigenvalues -- 2.28034 2.28450 2.29042 2.30187 2.30694 Alpha virt. eigenvalues -- 2.32007 2.34246 2.36010 2.36119 2.36922 Alpha virt. eigenvalues -- 2.37938 2.39849 2.40955 2.41569 2.42106 Alpha virt. eigenvalues -- 2.43736 2.44389 2.45114 2.45725 2.46992 Alpha virt. eigenvalues -- 2.47658 2.50527 2.51246 2.52823 2.55975 Alpha virt. eigenvalues -- 2.58140 2.59498 2.61041 2.62416 2.65794 Alpha virt. eigenvalues -- 2.73304 2.74408 2.74919 2.79830 2.80589 Alpha virt. eigenvalues -- 2.83829 2.84027 2.85274 2.88171 2.88218 Alpha virt. eigenvalues -- 2.90257 2.91850 2.94532 2.97197 2.98336 Alpha virt. eigenvalues -- 2.98919 3.02726 3.04162 3.06803 3.08148 Alpha virt. eigenvalues -- 3.10043 3.12904 3.14844 3.23320 3.24593 Alpha virt. eigenvalues -- 3.26223 3.28574 3.30338 3.31753 3.32981 Alpha virt. eigenvalues -- 3.33202 3.34264 3.35677 3.38052 3.40277 Alpha virt. eigenvalues -- 3.41151 3.42790 3.44779 3.46101 3.47854 Alpha virt. eigenvalues -- 3.48679 3.51235 3.52635 3.54697 3.55744 Alpha virt. eigenvalues -- 3.58022 3.59561 3.60439 3.61985 3.62157 Alpha virt. eigenvalues -- 3.62810 3.64554 3.65223 3.67114 3.68330 Alpha virt. eigenvalues -- 3.69935 3.70163 3.71408 3.71955 3.73406 Alpha virt. eigenvalues -- 3.73874 3.75035 3.76308 3.78088 3.79047 Alpha virt. eigenvalues -- 3.80801 3.81511 3.83560 3.85394 3.89010 Alpha virt. eigenvalues -- 3.89949 3.94035 3.95243 3.96999 3.97788 Alpha virt. eigenvalues -- 4.08519 4.11167 4.11886 4.18279 4.23907 Alpha virt. eigenvalues -- 4.24218 4.24661 4.26164 4.27837 4.29614 Alpha virt. eigenvalues -- 4.30753 4.32562 4.34612 4.35636 4.40762 Alpha virt. eigenvalues -- 4.41955 4.44972 4.51720 4.54517 4.56793 Alpha virt. eigenvalues -- 4.57656 4.60282 4.63596 5.23886 5.49597 Alpha virt. eigenvalues -- 6.11842 6.85320 6.87576 7.07969 7.23875 Alpha virt. eigenvalues -- 7.25030 23.87105 23.98243 24.05351 24.08062 Alpha virt. eigenvalues -- 24.11021 24.13533 24.15701 24.16502 24.17331 Alpha virt. eigenvalues -- 24.21452 50.16043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.007290 -0.000925 0.091297 -0.100501 0.237282 -0.497273 2 C -0.000925 5.359984 0.054348 0.003211 -0.079502 0.224458 3 C 0.091297 0.054348 5.447945 0.028504 0.111236 -0.296463 4 C -0.100501 0.003211 0.028504 5.403846 -0.096977 0.358720 5 C 0.237282 -0.079502 0.111236 -0.096977 6.431236 -1.266869 6 C -0.497273 0.224458 -0.296463 0.358720 -1.266869 8.282279 7 H 0.006676 0.001435 0.007401 -0.004722 0.041311 0.227878 8 C 0.119540 -0.076711 0.048215 -0.053164 0.564459 -1.240057 9 C -0.094032 0.029354 -0.023458 0.017578 -0.069763 0.073932 10 H 0.002850 -0.001093 -0.000322 0.000793 -0.001621 0.054713 11 H 0.009045 0.000139 -0.000234 -0.000491 0.011073 -0.085429 12 H -0.014828 0.000190 0.001734 -0.000851 -0.008104 0.016608 13 C -0.045274 -0.015141 0.009146 -0.032085 -0.125440 0.313758 14 H -0.007390 0.004182 -0.005545 -0.007776 0.050679 -0.097501 15 H 0.002313 -0.000480 0.002995 0.002838 -0.031708 0.022462 16 H 0.002944 -0.000832 -0.000277 0.001026 -0.005582 0.046937 17 C 0.023584 -0.004000 0.035389 -0.044609 0.042148 -0.213419 18 H -0.026334 0.003527 0.004399 -0.013092 -0.008732 0.052652 19 H 0.002175 0.004058 -0.003501 0.004383 -0.006230 0.041937 20 H 0.049524 -0.034661 0.002786 0.001483 0.002133 -0.060402 21 H -0.032171 0.015104 -0.024603 -0.039626 0.419782 0.033035 22 H 0.014453 -0.015171 0.019066 -0.028066 0.421774 -0.031396 23 H -0.020275 0.019175 -0.097466 0.461531 -0.049559 0.047753 24 H -0.003243 -0.005836 -0.016774 0.436404 -0.035697 -0.002621 25 O -0.045022 -0.038681 0.398791 -0.015134 -0.054273 0.028165 26 H -0.047115 0.484939 -0.102627 0.021175 -0.025351 0.065828 27 H -0.032691 0.423365 -0.014678 -0.006092 0.000597 -0.002446 28 H 0.467068 -0.035306 -0.019721 0.015374 -0.041828 -0.002855 29 H 0.378611 -0.024521 0.009911 -0.013691 0.019859 -0.063524 7 8 9 10 11 12 1 C 0.006676 0.119540 -0.094032 0.002850 0.009045 -0.014828 2 C 0.001435 -0.076711 0.029354 -0.001093 0.000139 0.000190 3 C 0.007401 0.048215 -0.023458 -0.000322 -0.000234 0.001734 4 C -0.004722 -0.053164 0.017578 0.000793 -0.000491 -0.000851 5 C 0.041311 0.564459 -0.069763 -0.001621 0.011073 -0.008104 6 C 0.227878 -1.240057 0.073932 0.054713 -0.085429 0.016608 7 H 0.565314 0.086092 -0.031774 0.000388 0.003481 -0.001474 8 C 0.086092 6.316753 0.074205 -0.042430 0.069179 0.007938 9 C -0.031774 0.074205 6.001948 0.424734 0.368955 0.350361 10 H 0.000388 -0.042430 0.424734 0.504739 -0.025201 -0.025626 11 H 0.003481 0.069179 0.368955 -0.025201 0.506957 -0.025320 12 H -0.001474 0.007938 0.350361 -0.025626 -0.025320 0.519044 13 C -0.035144 -0.135652 -0.310368 -0.038769 -0.035428 0.056641 14 H 0.000115 0.101602 0.042204 -0.000094 0.000059 -0.000363 15 H 0.001249 -0.026999 -0.030872 0.000255 0.001517 -0.000038 16 H -0.000252 -0.040532 -0.027010 0.000854 0.000059 0.000081 17 C 0.015283 0.096709 -0.301959 -0.015796 0.042386 -0.030953 18 H -0.000385 -0.032003 0.039102 0.000125 -0.000390 -0.000041 19 H -0.000199 -0.028662 -0.035504 0.000906 0.000097 0.000201 20 H -0.000042 0.059497 -0.008717 -0.000604 0.000065 0.000285 21 H -0.011663 -0.006713 0.002175 0.000010 0.000030 -0.000027 22 H -0.002095 -0.042591 -0.005505 0.000003 0.000081 0.000081 23 H -0.000519 0.030436 0.003360 0.000004 0.000005 0.000009 24 H -0.000002 -0.003722 -0.000681 -0.000001 0.000000 0.000000 25 O -0.000020 0.000091 0.000458 0.000001 0.000001 -0.000003 26 H -0.000328 -0.051020 0.003539 -0.000002 0.000009 0.000041 27 H -0.000004 0.000024 -0.000819 -0.000001 0.000000 0.000028 28 H -0.009229 -0.029672 0.008705 0.000006 0.000096 -0.000055 29 H -0.003329 0.108024 -0.035498 -0.000340 -0.000007 0.000058 13 14 15 16 17 18 1 C -0.045274 -0.007390 0.002313 0.002944 0.023584 -0.026334 2 C -0.015141 0.004182 -0.000480 -0.000832 -0.004000 0.003527 3 C 0.009146 -0.005545 0.002995 -0.000277 0.035389 0.004399 4 C -0.032085 -0.007776 0.002838 0.001026 -0.044609 -0.013092 5 C -0.125440 0.050679 -0.031708 -0.005582 0.042148 -0.008732 6 C 0.313758 -0.097501 0.022462 0.046937 -0.213419 0.052652 7 H -0.035144 0.000115 0.001249 -0.000252 0.015283 -0.000385 8 C -0.135652 0.101602 -0.026999 -0.040532 0.096709 -0.032003 9 C -0.310368 0.042204 -0.030872 -0.027010 -0.301959 0.039102 10 H -0.038769 -0.000094 0.000255 0.000854 -0.015796 0.000125 11 H -0.035428 0.000059 0.001517 0.000059 0.042386 -0.000390 12 H 0.056641 -0.000363 -0.000038 0.000081 -0.030953 -0.000041 13 C 6.078411 0.325470 0.392346 0.434597 -0.318056 0.002414 14 H 0.325470 0.511640 -0.026733 -0.026218 -0.019599 -0.000787 15 H 0.392346 -0.026733 0.504636 -0.023466 0.043192 -0.000204 16 H 0.434597 -0.026218 -0.023466 0.500787 -0.029624 0.000175 17 C -0.318056 -0.019599 0.043192 -0.029624 6.064008 0.359675 18 H 0.002414 -0.000787 -0.000204 0.000175 0.359675 0.530220 19 H -0.029252 0.000066 0.000138 0.001081 0.436630 -0.026453 20 H 0.030123 0.000192 -0.000356 -0.000129 0.331686 -0.028073 21 H 0.003847 0.000110 -0.000231 -0.000025 -0.003526 -0.000214 22 H 0.005091 -0.006554 0.001142 0.001006 0.014208 -0.000356 23 H 0.001652 -0.002259 -0.000118 -0.000063 -0.028890 -0.002351 24 H 0.001566 0.000125 0.000044 0.000000 0.003589 0.000355 25 O -0.001857 0.000007 -0.000007 -0.000002 0.000875 -0.000182 26 H 0.001661 -0.000003 -0.000005 0.000013 0.007351 -0.004185 27 H 0.000133 0.000000 0.000000 0.000000 0.004294 0.000235 28 H -0.000110 0.000016 -0.000021 0.000009 0.004078 -0.000210 29 H 0.006493 0.000078 0.000020 -0.000064 -0.027806 0.000111 19 20 21 22 23 24 1 C 0.002175 0.049524 -0.032171 0.014453 -0.020275 -0.003243 2 C 0.004058 -0.034661 0.015104 -0.015171 0.019175 -0.005836 3 C -0.003501 0.002786 -0.024603 0.019066 -0.097466 -0.016774 4 C 0.004383 0.001483 -0.039626 -0.028066 0.461531 0.436404 5 C -0.006230 0.002133 0.419782 0.421774 -0.049559 -0.035697 6 C 0.041937 -0.060402 0.033035 -0.031396 0.047753 -0.002621 7 H -0.000199 -0.000042 -0.011663 -0.002095 -0.000519 -0.000002 8 C -0.028662 0.059497 -0.006713 -0.042591 0.030436 -0.003722 9 C -0.035504 -0.008717 0.002175 -0.005505 0.003360 -0.000681 10 H 0.000906 -0.000604 0.000010 0.000003 0.000004 -0.000001 11 H 0.000097 0.000065 0.000030 0.000081 0.000005 0.000000 12 H 0.000201 0.000285 -0.000027 0.000081 0.000009 0.000000 13 C -0.029252 0.030123 0.003847 0.005091 0.001652 0.001566 14 H 0.000066 0.000192 0.000110 -0.006554 -0.002259 0.000125 15 H 0.000138 -0.000356 -0.000231 0.001142 -0.000118 0.000044 16 H 0.001081 -0.000129 -0.000025 0.001006 -0.000063 0.000000 17 C 0.436630 0.331686 -0.003526 0.014208 -0.028890 0.003589 18 H -0.026453 -0.028073 -0.000214 -0.000356 -0.002351 0.000355 19 H 0.492084 -0.025548 0.000019 0.000017 0.000102 -0.000015 20 H -0.025548 0.521624 0.000042 0.000085 -0.000111 -0.000016 21 H 0.000019 0.000042 0.498935 -0.029201 0.004588 -0.004733 22 H 0.000017 0.000085 -0.029201 0.534164 -0.008052 -0.003887 23 H 0.000102 -0.000111 0.004588 -0.008052 0.505227 -0.026452 24 H -0.000015 -0.000016 -0.004733 -0.003887 -0.026452 0.489357 25 O 0.000004 0.000082 0.001615 -0.001179 0.000146 -0.003935 26 H 0.000767 0.001180 -0.000442 0.000064 -0.004218 -0.000062 27 H -0.000030 0.000366 -0.000109 0.000120 0.000076 -0.000152 28 H 0.000027 0.000282 -0.001098 0.000044 -0.000393 0.000007 29 H -0.000306 -0.003794 0.000005 -0.000377 -0.000024 0.000110 25 26 27 28 29 1 C -0.045022 -0.047115 -0.032691 0.467068 0.378611 2 C -0.038681 0.484939 0.423365 -0.035306 -0.024521 3 C 0.398791 -0.102627 -0.014678 -0.019721 0.009911 4 C -0.015134 0.021175 -0.006092 0.015374 -0.013691 5 C -0.054273 -0.025351 0.000597 -0.041828 0.019859 6 C 0.028165 0.065828 -0.002446 -0.002855 -0.063524 7 H -0.000020 -0.000328 -0.000004 -0.009229 -0.003329 8 C 0.000091 -0.051020 0.000024 -0.029672 0.108024 9 C 0.000458 0.003539 -0.000819 0.008705 -0.035498 10 H 0.000001 -0.000002 -0.000001 0.000006 -0.000340 11 H 0.000001 0.000009 0.000000 0.000096 -0.000007 12 H -0.000003 0.000041 0.000028 -0.000055 0.000058 13 C -0.001857 0.001661 0.000133 -0.000110 0.006493 14 H 0.000007 -0.000003 0.000000 0.000016 0.000078 15 H -0.000007 -0.000005 0.000000 -0.000021 0.000020 16 H -0.000002 0.000013 0.000000 0.000009 -0.000064 17 C 0.000875 0.007351 0.004294 0.004078 -0.027806 18 H -0.000182 -0.004185 0.000235 -0.000210 0.000111 19 H 0.000004 0.000767 -0.000030 0.000027 -0.000306 20 H 0.000082 0.001180 0.000366 0.000282 -0.003794 21 H 0.001615 -0.000442 -0.000109 -0.001098 0.000005 22 H -0.001179 0.000064 0.000120 0.000044 -0.000377 23 H 0.000146 -0.004218 0.000076 -0.000393 -0.000024 24 H -0.003935 -0.000062 -0.000152 0.000007 0.000110 25 O 8.145682 -0.000535 -0.003614 0.000933 -0.000810 26 H -0.000535 0.513435 -0.026404 0.004776 -0.010375 27 H -0.003614 -0.026404 0.492376 -0.006713 -0.003053 28 H 0.000933 0.004776 -0.006713 0.495282 -0.026501 29 H -0.000810 -0.010375 -0.003053 -0.026501 0.525968 Mulliken charges: 1 1 C -0.447578 2 C -0.294609 3 C 0.332507 4 C -0.299988 5 C -0.446332 6 C -0.030859 7 H 0.144558 8 C 0.127163 9 C -0.464654 10 H 0.161520 11 H 0.159268 12 H 0.154383 13 C -0.540774 14 H 0.164277 15 H 0.166092 16 H 0.164508 17 C -0.486847 18 H 0.151003 19 H 0.171007 20 H 0.161017 21 H 0.175086 22 H 0.163030 23 H 0.166686 24 H 0.176270 25 O -0.411599 26 H 0.167893 27 H 0.175191 28 H 0.177008 29 H 0.164775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105795 2 C 0.048475 3 C 0.332507 4 C 0.042967 5 C -0.108215 6 C 0.113698 8 C 0.127163 9 C 0.010517 13 C -0.045898 17 C -0.003820 25 O -0.411599 Electronic spatial extent (au): = 1922.7771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5789 Y= -0.0517 Z= -0.2964 Tot= 3.5916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6730 YY= -68.8774 ZZ= -69.4062 XY= -0.2673 XZ= -1.5487 YZ= -0.0936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3542 YY= 6.4415 ZZ= 5.9127 XY= -0.2673 XZ= -1.5487 YZ= -0.0936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.9278 YYY= -1.1678 ZZZ= -1.4581 XYY= 8.7972 XXY= -0.1205 XXZ= -3.6935 XZZ= 4.7836 YZZ= 0.8989 YYZ= -0.1746 XYZ= 0.8872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1950.1869 YYYY= -560.4980 ZZZZ= -375.3922 XXXY= -5.5987 XXXZ= -30.5370 YYYX= 3.1431 YYYZ= -0.7639 ZZZX= 4.0834 ZZZY= 0.5465 XXYY= -372.4386 XXZZ= -333.1954 YYZZ= -159.6578 XXYZ= -2.5815 YYXZ= 1.8342 ZZXY= -2.2236 N-N= 6.769629520193D+02 E-N=-2.438526262392D+03 KE= 4.650889518488D+02 B after Tr= -0.004621 0.002467 0.023548 Rot= 0.999995 0.002648 0.001409 0.000065 Ang= 0.34 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 C,8,B8,6,A7,1,D6,0 H,9,B9,8,A8,6,D7,0 H,9,B10,8,A9,6,D8,0 H,9,B11,8,A10,6,D9,0 C,8,B12,6,A11,1,D10,0 H,13,B13,8,A12,6,D11,0 H,13,B14,8,A13,6,D12,0 H,13,B15,8,A14,6,D13,0 C,8,B16,6,A15,1,D14,0 H,17,B17,8,A16,6,D15,0 H,17,B18,8,A17,6,D16,0 H,17,B19,8,A18,6,D17,0 H,5,B20,6,A19,1,D18,0 H,5,B21,6,A20,1,D19,0 H,4,B22,3,A21,2,D20,0 H,4,B23,3,A22,2,D21,0 O,3,B24,2,A23,1,D22,0 H,2,B25,1,A24,6,D23,0 H,2,B26,1,A25,6,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.54073062 B2=1.51240795 B3=1.511936 B4=1.5339169 B5=1.5402941 B6=1.09619698 B7=1.56318399 B8=1.53633157 B9=1.09241144 B10=1.09257381 B11=1.09211516 B12=1.53209211 B13=1.09243694 B14=1.09329501 B15=1.092338 B16=1.53437393 B17=1.09059376 B18=1.0928774 B19=1.09192987 B20=1.09534961 B21=1.08972575 B22=1.09445059 B23=1.08968021 B24=1.20602682 B25=1.09314297 B26=1.08977438 B27=1.09394267 B28=1.09245815 A1=113.01321262 A2=115.32014236 A3=109.73266758 A4=115.29408568 A5=106.0206545 A6=114.89059564 A7=107.66240498 A8=110.46199156 A9=110.91670123 A10=111.6467551 A11=110.50861343 A12=111.86072668 A13=111.26883087 A14=109.92325662 A15=114.97794248 A16=112.9264806 A17=109.15371294 A18=111.58592891 A19=107.21056932 A20=111.18907528 A21=108.63411476 A22=108.32900286 A23=122.31199773 A24=110.48461537 A25=111.02772952 A26=107.45557519 A27=109.09701503 D1=46.84428945 D2=-51.25872488 D3=-45.76034806 D4=161.00709155 D5=-84.93469926 D6=-77.01958744 D7=177.17226286 D8=-63.12114377 D9=57.42178416 D10=165.55129862 D11=-70.50067667 D12=50.66311882 D13=170.02951814 D14=42.42475177 D15=58.93862773 D16=178.16742767 D17=-63.61546525 D18=64.51644098 D19=179.91786634 D20=69.47014743 D21=-173.45039192 D22=-132.4327472 D23=73.34424737 D24=-167.39541637 D25=74.23726999 D26=-171.2222685 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C10H18O1\ZDANOVSKAIA\28 -Apr-2018\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\axial 4-tBu-cyclohexanone\\0,1\C,-0.0068373018,0.0192733884,-0.0148726311\C, 0.004384708,0.0370989946,1.5257139976\C,1.4003754564,0.0139126163,2.10 71346951\C,2.3777328301,0.9828587263,1.4811423007\C,2.365250424,0.8183 311933,-0.0438743988\C,0.9811346221,0.9881155272,-0.6914539616\H,1.105 6372794,0.62506627,-1.7182655988\C,0.4516133304,2.4477059403,-0.872415 9141\C,-0.52095235,2.4466392536,-2.061713842\H,-0.9583668197,3.4383021 354,-2.1982277754\H,-0.0062356429,2.174630843,-2.9862654423\H,-1.34078 45785,1.7410213908,-1.9110683341\C,1.6039252312,3.3984724845,-1.212307 8084\H,2.2655419858,3.5576036414,-0.3576973645\H,2.2036287394,3.014193 1082,-2.0417528269\H,1.207831197,4.372213091,-1.5091933873\C,-0.306271 9025,3.0162930955,0.3344900321\H,0.296164625,3.0365440621,1.2433656402 \H,-0.6032501491,4.0457128807,0.1188982048\H,-1.2199185494,2.453521632 4,0.5366012123\H,2.7061862406,-0.197856809,-0.269518984\H,3.0966508046 ,1.4873790474,-0.4965670773\H,2.0857570685,2.0010299419,1.7566411539\H ,3.365630258,0.7911253137,1.8991135082\O,1.7150619413,-0.7349170568,2. 998609447\H,-0.471564391,0.9467206505,1.9012435458\H,-0.5447689947,-0. 8126616366,1.9306155604\H,0.2526089166,-0.9946602181,-0.3332071542\H,- 1.0260377673,0.1946344536,-0.3669290558\\Version=EM64L-G09RevD.01\Stat e=1-A\HF=-467.0560536\RMSD=6.860e-09\RMSF=6.449e-06\Dipole=-0.3395248, 0.8058513,-1.1099517\Quadrupole=3.9860592,0.0393312,-4.0253905,1.95134 35,-2.6375335,6.1539155\PG=C01 [X(C10H18O1)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 6 hours 35 minutes 10.8 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 28 19:12:11 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" ------------------------- axial 4-tBu-cyclohexanone ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0062626948,0.0179922835,-0.0105382799 C,0,0.0049593151,0.0358178897,1.5300483488 C,0,1.4009500635,0.0126315115,2.1114690463 C,0,2.3783074371,0.9815776215,1.4854766518 C,0,2.3658250311,0.8170500884,-0.0395400476 C,0,0.9817092291,0.9868344223,-0.6871196105 H,0,1.1062118865,0.6237851651,-1.7139312476 C,0,0.4521879374,2.4464248355,-0.8680815629 C,0,-0.5203777429,2.4453581488,-2.0573794908 H,0,-0.9577922127,3.4370210306,-2.1938934242 H,0,-0.0056610358,2.1733497381,-2.9819310911 H,0,-1.3402099715,1.739740286,-1.9067339829 C,0,1.6044998383,3.3971913796,-1.2079734572 H,0,2.2661165929,3.5563225365,-0.3533630133 H,0,2.2042033465,3.0129120033,-2.0374184757 H,0,1.2084058041,4.3709319862,-1.5048590361 C,0,-0.3056972954,3.0150119906,0.3388243833 H,0,0.2967392321,3.0352629572,1.2476999914 H,0,-0.602675542,4.0444317758,0.123232556 H,0,-1.2193439423,2.4522405275,0.5409355635 H,0,2.7067608477,-0.1991379139,-0.2651846328 H,0,3.0972254117,1.4860979426,-0.4922327261 H,0,2.0863316756,1.999748837,1.760975505 H,0,3.366204865,0.7898442088,1.9034478594 O,0,1.7156365484,-0.7361981617,3.0029437982 H,0,-0.4709897839,0.9454395456,1.905577897 H,0,-0.5441943876,-0.8139427414,1.9349499116 H,0,0.2531835236,-0.995941323,-0.328872803 H,0,-1.0254631603,0.1933533487,-0.3625947046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5403 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5124 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.0931 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5119 calculate D2E/DX2 analytically ! ! R9 R(3,25) 1.206 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5339 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(4,24) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5375 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(5,22) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.5632 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.5363 calculate D2E/DX2 analytically ! ! R19 R(8,13) 1.5321 calculate D2E/DX2 analytically ! ! R20 R(8,17) 1.5344 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.0921 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.0924 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.0923 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0906 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.0929 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2941 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 107.4556 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.097 calculate D2E/DX2 analytically ! ! A4 A(6,1,28) 107.6409 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 110.8477 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.0374 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0132 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 110.4846 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 111.0277 calculate D2E/DX2 analytically ! ! A10 A(3,2,26) 106.4138 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 108.0795 calculate D2E/DX2 analytically ! ! A12 A(26,2,27) 107.5663 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.3201 calculate D2E/DX2 analytically ! ! A14 A(2,3,25) 122.312 calculate D2E/DX2 analytically ! ! A15 A(4,3,25) 122.3637 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.7327 calculate D2E/DX2 analytically ! ! A17 A(3,4,23) 108.6341 calculate D2E/DX2 analytically ! ! A18 A(3,4,24) 108.329 calculate D2E/DX2 analytically ! ! A19 A(5,4,23) 110.3575 calculate D2E/DX2 analytically ! ! A20 A(5,4,24) 111.7065 calculate D2E/DX2 analytically ! ! A21 A(23,4,24) 107.9987 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 114.4704 calculate D2E/DX2 analytically ! ! A23 A(4,5,21) 107.5647 calculate D2E/DX2 analytically ! ! A24 A(4,5,22) 109.9801 calculate D2E/DX2 analytically ! ! A25 A(6,5,21) 107.2106 calculate D2E/DX2 analytically ! ! A26 A(6,5,22) 111.1891 calculate D2E/DX2 analytically ! ! A27 A(21,5,22) 105.9681 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 108.8418 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 106.0207 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 114.8906 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 104.8155 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 117.1818 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 103.8439 calculate D2E/DX2 analytically ! ! A34 A(6,8,9) 107.6624 calculate D2E/DX2 analytically ! ! A35 A(6,8,13) 110.5086 calculate D2E/DX2 analytically ! ! A36 A(6,8,17) 114.9779 calculate D2E/DX2 analytically ! ! A37 A(9,8,13) 107.7472 calculate D2E/DX2 analytically ! ! A38 A(9,8,17) 107.246 calculate D2E/DX2 analytically ! ! A39 A(13,8,17) 108.4235 calculate D2E/DX2 analytically ! ! A40 A(8,9,10) 110.462 calculate D2E/DX2 analytically ! ! A41 A(8,9,11) 110.9167 calculate D2E/DX2 analytically ! ! A42 A(8,9,12) 111.6468 calculate D2E/DX2 analytically ! ! A43 A(10,9,11) 107.9923 calculate D2E/DX2 analytically ! ! A44 A(10,9,12) 107.6481 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 108.0304 calculate D2E/DX2 analytically ! ! A46 A(8,13,14) 111.8607 calculate D2E/DX2 analytically ! ! A47 A(8,13,15) 111.2688 calculate D2E/DX2 analytically ! ! A48 A(8,13,16) 109.9233 calculate D2E/DX2 analytically ! ! A49 A(14,13,15) 108.2096 calculate D2E/DX2 analytically ! ! A50 A(14,13,16) 107.6005 calculate D2E/DX2 analytically ! ! A51 A(15,13,16) 107.8202 calculate D2E/DX2 analytically ! ! A52 A(8,17,18) 112.9265 calculate D2E/DX2 analytically ! ! A53 A(8,17,19) 109.1537 calculate D2E/DX2 analytically ! ! A54 A(8,17,20) 111.5859 calculate D2E/DX2 analytically ! ! A55 A(18,17,19) 107.2785 calculate D2E/DX2 analytically ! ! A56 A(18,17,20) 108.5129 calculate D2E/DX2 analytically ! ! A57 A(19,17,20) 107.134 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -45.7603 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,26) 73.3442 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) -167.3954 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) 74.2373 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,26) -166.6581 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,27) -47.3978 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -171.2223 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,26) -52.1177 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,27) 67.1427 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 48.73 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 161.0071 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -84.9347 calculate D2E/DX2 analytically ! ! D13 D(28,1,6,5) -71.1659 calculate D2E/DX2 analytically ! ! D14 D(28,1,6,7) 41.1112 calculate D2E/DX2 analytically ! ! D15 D(28,1,6,8) 155.1694 calculate D2E/DX2 analytically ! ! D16 D(29,1,6,5) 173.2835 calculate D2E/DX2 analytically ! ! D17 D(29,1,6,7) -74.4394 calculate D2E/DX2 analytically ! ! D18 D(29,1,6,8) 39.6188 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 46.8443 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,25) -132.4327 calculate D2E/DX2 analytically ! ! D21 D(26,2,3,4) -74.588 calculate D2E/DX2 analytically ! ! D22 D(26,2,3,25) 106.135 calculate D2E/DX2 analytically ! ! D23 D(27,2,3,4) 170.1259 calculate D2E/DX2 analytically ! ! D24 D(27,2,3,25) -9.1511 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -51.2587 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,23) 69.4701 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,24) -173.4504 calculate D2E/DX2 analytically ! ! D28 D(25,3,4,5) 128.0179 calculate D2E/DX2 analytically ! ! D29 D(25,3,4,23) -111.2532 calculate D2E/DX2 analytically ! ! D30 D(25,3,4,24) 5.8262 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 56.1969 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,21) -62.8182 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,22) -177.7868 calculate D2E/DX2 analytically ! ! D34 D(23,4,5,6) -63.4838 calculate D2E/DX2 analytically ! ! D35 D(23,4,5,21) 177.5011 calculate D2E/DX2 analytically ! ! D36 D(23,4,5,22) 62.5324 calculate D2E/DX2 analytically ! ! D37 D(24,4,5,6) 176.3544 calculate D2E/DX2 analytically ! ! D38 D(24,4,5,21) 57.3393 calculate D2E/DX2 analytically ! ! D39 D(24,4,5,22) -57.6293 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -54.6978 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -167.7704 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,8) 77.7693 calculate D2E/DX2 analytically ! ! D43 D(21,5,6,1) 64.5164 calculate D2E/DX2 analytically ! ! D44 D(21,5,6,7) -48.5562 calculate D2E/DX2 analytically ! ! D45 D(21,5,6,8) -163.0165 calculate D2E/DX2 analytically ! ! D46 D(22,5,6,1) 179.9179 calculate D2E/DX2 analytically ! ! D47 D(22,5,6,7) 66.8453 calculate D2E/DX2 analytically ! ! D48 D(22,5,6,8) -47.6151 calculate D2E/DX2 analytically ! ! D49 D(1,6,8,9) -77.0196 calculate D2E/DX2 analytically ! ! D50 D(1,6,8,13) 165.5513 calculate D2E/DX2 analytically ! ! D51 D(1,6,8,17) 42.4248 calculate D2E/DX2 analytically ! ! D52 D(5,6,8,9) 153.3007 calculate D2E/DX2 analytically ! ! D53 D(5,6,8,13) 35.8715 calculate D2E/DX2 analytically ! ! D54 D(5,6,8,17) -87.255 calculate D2E/DX2 analytically ! ! D55 D(7,6,8,9) 38.3014 calculate D2E/DX2 analytically ! ! D56 D(7,6,8,13) -79.1277 calculate D2E/DX2 analytically ! ! D57 D(7,6,8,17) 157.7458 calculate D2E/DX2 analytically ! ! D58 D(6,8,9,10) 177.1723 calculate D2E/DX2 analytically ! ! D59 D(6,8,9,11) -63.1211 calculate D2E/DX2 analytically ! ! D60 D(6,8,9,12) 57.4218 calculate D2E/DX2 analytically ! ! D61 D(13,8,9,10) -63.6211 calculate D2E/DX2 analytically ! ! D62 D(13,8,9,11) 56.0855 calculate D2E/DX2 analytically ! ! D63 D(13,8,9,12) 176.6285 calculate D2E/DX2 analytically ! ! D64 D(17,8,9,10) 52.9178 calculate D2E/DX2 analytically ! ! D65 D(17,8,9,11) 172.6244 calculate D2E/DX2 analytically ! ! D66 D(17,8,9,12) -66.8327 calculate D2E/DX2 analytically ! ! D67 D(6,8,13,14) -70.5007 calculate D2E/DX2 analytically ! ! D68 D(6,8,13,15) 50.6631 calculate D2E/DX2 analytically ! ! D69 D(6,8,13,16) 170.0295 calculate D2E/DX2 analytically ! ! D70 D(9,8,13,14) 172.1224 calculate D2E/DX2 analytically ! ! D71 D(9,8,13,15) -66.7138 calculate D2E/DX2 analytically ! ! D72 D(9,8,13,16) 52.6526 calculate D2E/DX2 analytically ! ! D73 D(17,8,13,14) 56.3551 calculate D2E/DX2 analytically ! ! D74 D(17,8,13,15) 177.5189 calculate D2E/DX2 analytically ! ! D75 D(17,8,13,16) -63.1147 calculate D2E/DX2 analytically ! ! D76 D(6,8,17,18) 58.9386 calculate D2E/DX2 analytically ! ! D77 D(6,8,17,19) 178.1674 calculate D2E/DX2 analytically ! ! D78 D(6,8,17,20) -63.6155 calculate D2E/DX2 analytically ! ! D79 D(9,8,17,18) 178.6138 calculate D2E/DX2 analytically ! ! D80 D(9,8,17,19) -62.1574 calculate D2E/DX2 analytically ! ! D81 D(9,8,17,20) 56.0597 calculate D2E/DX2 analytically ! ! D82 D(13,8,17,18) -65.2939 calculate D2E/DX2 analytically ! ! D83 D(13,8,17,19) 53.9349 calculate D2E/DX2 analytically ! ! D84 D(13,8,17,20) 172.152 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 -0.006263 0.017992 -0.010538 2 6 0 0.004959 0.035818 1.530048 3 6 0 1.400950 0.012632 2.111469 4 6 0 2.378307 0.981578 1.485477 5 6 0 2.365825 0.817050 -0.039540 6 6 0 0.981709 0.986834 -0.687120 7 1 0 1.106212 0.623785 -1.713931 8 6 0 0.452188 2.446425 -0.868082 9 6 0 -0.520378 2.445358 -2.057379 10 1 0 -0.957792 3.437021 -2.193893 11 1 0 -0.005661 2.173350 -2.981931 12 1 0 -1.340210 1.739740 -1.906734 13 6 0 1.604500 3.397191 -1.207973 14 1 0 2.266117 3.556323 -0.353363 15 1 0 2.204203 3.012912 -2.037418 16 1 0 1.208406 4.370932 -1.504859 17 6 0 -0.305697 3.015012 0.338824 18 1 0 0.296739 3.035263 1.247700 19 1 0 -0.602676 4.044432 0.123233 20 1 0 -1.219344 2.452241 0.540936 21 1 0 2.706761 -0.199138 -0.265185 22 1 0 3.097225 1.486098 -0.492233 23 1 0 2.086332 1.999749 1.760976 24 1 0 3.366205 0.789844 1.903448 25 8 0 1.715637 -0.736198 3.002944 26 1 0 -0.470990 0.945440 1.905578 27 1 0 -0.544194 -0.813943 1.934950 28 1 0 0.253184 -0.995941 -0.328873 29 1 0 -1.025463 0.193353 -0.362595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540731 0.000000 3 C 2.546211 1.512408 0.000000 4 C 2.975354 2.555236 1.511936 0.000000 5 C 2.503225 2.940683 2.490966 1.533917 0.000000 6 C 1.540294 2.602750 2.992814 2.582768 1.537518 7 H 2.122765 3.475898 3.885108 3.461568 2.104177 8 C 2.615883 3.429587 3.962477 3.375641 2.646384 9 C 3.216516 4.353332 5.195090 4.805919 3.879849 10 H 4.166798 5.134473 5.985504 5.540445 4.748886 11 H 3.670796 4.992706 5.708764 5.202053 4.015116 12 H 2.887800 4.065010 5.161668 5.090115 4.251172 13 C 3.930317 4.621052 4.745037 3.699816 2.932914 14 H 4.219125 4.588466 4.402460 3.165948 2.758993 15 H 4.238390 5.140679 5.182679 4.070310 2.973121 16 H 4.759884 5.426984 5.666541 4.668886 4.014580 17 C 3.032135 3.223526 3.881907 3.557183 3.480119 18 H 3.283123 3.026801 3.331918 2.933784 3.295235 19 H 4.072569 4.291542 4.921688 4.485872 4.387993 20 H 2.775113 2.883810 3.909502 3.999763 3.982993 21 H 2.733585 3.252353 2.720013 2.137004 1.095350 22 H 3.466843 3.969262 3.439145 2.163959 1.089726 23 H 3.382983 2.870969 2.131016 1.094451 2.172268 24 H 3.953813 3.464961 2.123572 1.089680 2.185567 25 O 3.551734 2.385759 1.206027 2.385916 3.477360 26 H 2.178906 1.093143 2.101590 2.880327 3.442018 27 H 2.183211 1.089774 2.120842 3.459326 3.876462 28 H 1.093943 2.140498 2.879211 3.423244 2.798911 29 H 1.092458 2.160714 3.470034 3.952508 3.463264 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 C 1.563184 2.113108 0.000000 9 C 2.502233 2.466147 1.536332 0.000000 10 H 3.469214 3.522041 2.174190 1.092411 0.000000 11 H 2.765661 2.290248 2.180036 1.092574 1.767604 12 H 2.728669 2.695832 2.188811 1.092115 1.763368 13 C 2.543418 2.862877 1.532092 2.478423 2.745718 14 H 2.891948 3.434574 2.187955 3.449995 3.714212 15 H 2.724480 2.649180 2.181242 2.783138 3.194146 16 H 3.488869 3.754366 2.163580 2.646093 2.457513 17 C 2.612179 3.453297 1.534374 2.472324 2.649147 18 H 2.899788 3.904066 2.201687 3.455317 3.685081 19 H 3.537774 4.242203 2.156169 2.705343 2.421596 20 H 2.915505 3.719662 2.186180 2.690695 2.918474 21 H 2.135501 2.310374 3.527830 4.540897 5.510945 22 H 2.182350 2.490033 2.838963 4.056713 4.810917 23 H 2.870428 3.863792 3.127601 4.644711 5.193595 24 H 3.526424 4.268557 4.349383 5.790890 6.518643 25 O 4.138123 4.946702 5.168194 6.381922 7.181232 26 H 2.972226 3.961297 3.286092 4.237597 4.821890 27 H 3.527950 4.255025 4.413588 5.153863 5.940463 28 H 2.142543 2.295552 3.490019 3.927935 4.959427 29 H 2.182583 2.560356 2.741405 2.863378 3.725535 11 12 13 14 15 11 H 0.000000 12 H 1.767792 0.000000 13 C 2.690229 3.450612 0.000000 14 H 3.739379 4.326491 1.092437 0.000000 15 H 2.545677 3.768410 1.093295 1.770641 0.000000 16 H 2.912914 3.685121 1.092338 1.763033 1.766197 17 C 3.438871 2.781918 2.487468 2.717787 3.456318 18 H 4.327138 3.782649 2.805630 2.591014 3.798805 19 H 3.674155 3.158532 2.657565 2.948790 3.689311 20 H 3.736495 2.552127 3.453362 3.763934 4.322376 21 H 4.512942 4.778274 3.877811 3.782251 3.702788 22 H 4.037179 4.664331 2.528397 2.235141 2.348670 23 H 5.186688 5.026021 3.316574 2.631667 3.932962 24 H 6.095121 6.129448 4.425246 3.735879 4.671478 25 O 6.873650 6.290740 5.901617 5.476637 6.300776 26 H 5.060834 3.990010 4.473583 4.405823 5.194066 27 H 5.778378 4.681183 5.677015 5.677450 6.162647 28 H 4.141271 3.537302 4.679582 4.977510 4.774569 29 H 3.438212 2.207882 4.230360 4.705757 4.602792 16 17 18 19 20 16 H 0.000000 17 C 2.744120 0.000000 18 H 3.192449 1.090594 0.000000 19 H 2.457092 1.092877 1.758350 0.000000 20 H 3.709531 1.091930 1.771423 1.757791 0.000000 21 H 4.966629 4.446402 4.307943 5.395472 4.805615 22 H 3.593789 3.822057 3.642801 4.540169 4.542427 23 H 4.130247 2.962275 2.130348 3.754156 3.552568 24 H 5.394149 4.569714 3.859214 5.432635 5.064312 25 O 6.830838 5.025425 4.395233 6.043321 4.984149 26 H 5.117172 2.600994 2.321545 3.577408 2.166271 27 H 6.464273 4.155164 3.999483 5.185513 3.614838 28 H 5.576623 4.104377 4.328751 5.132471 3.849008 29 H 4.873100 2.995298 3.523878 3.904559 2.440600 21 22 23 24 25 21 H 0.000000 22 H 1.744716 0.000000 23 H 3.053745 2.522437 0.000000 24 H 2.473038 2.509264 1.766987 0.000000 25 O 3.457083 4.366194 3.027426 2.502413 0.000000 26 H 4.015018 4.332894 2.769905 3.840349 2.968746 27 H 3.973322 4.943818 3.855748 4.226624 2.500698 28 H 2.580503 3.778330 4.086815 4.226486 3.647909 29 H 3.754069 4.322564 4.178024 4.977700 4.438980 26 27 28 29 26 H 0.000000 27 H 1.761150 0.000000 28 H 3.047320 2.407037 0.000000 29 H 2.453096 2.554403 1.746567 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382480 -1.279804 -0.840835 2 6 0 1.501749 -1.282589 0.217975 3 6 0 2.288657 0.008587 0.249913 4 6 0 1.458334 1.272115 0.246814 5 6 0 0.443217 1.221935 -0.902065 6 6 0 -0.482176 -0.005734 -0.881110 7 1 0 -0.972629 -0.003826 -1.861467 8 6 0 -1.672074 0.014174 0.132443 9 6 0 -2.783475 -0.881468 -0.435824 10 1 0 -3.621115 -0.940456 0.262919 11 1 0 -3.159951 -0.483585 -1.381167 12 1 0 -2.429080 -1.898912 -0.614509 13 6 0 -2.237989 1.431443 0.268071 14 1 0 -1.549070 2.095855 0.794725 15 1 0 -2.452519 1.868190 -0.710971 16 1 0 -3.171402 1.406867 0.834939 17 6 0 -1.337419 -0.510618 1.534906 18 1 0 -0.535360 0.048873 2.017676 19 1 0 -2.222036 -0.423869 2.170757 20 1 0 -1.059260 -1.566297 1.513005 21 1 0 1.007345 1.186587 -1.840309 22 1 0 -0.131046 2.147577 -0.932235 23 1 0 0.941599 1.353356 1.208171 24 1 0 2.131201 2.124102 0.153164 25 8 0 3.494446 0.028503 0.263163 26 1 0 1.081433 -1.412997 1.218620 27 1 0 2.200916 -2.100581 0.045746 28 1 0 0.857093 -1.389460 -1.820339 29 1 0 -0.239519 -2.167686 -0.705753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290731 0.7372183 0.6738877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.9629520193 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/263300/Gau-32537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -467.056053642 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 405 NOA= 43 NOB= 43 NVA= 362 NVB= 362 **** Warning!!: The largest alpha MO coefficient is 0.10455918D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 30 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.73D-14 1.11D-09 XBig12= 5.98D+01 1.50D+00. AX will form 12 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.73D-14 1.11D-09 XBig12= 5.37D+00 6.43D-01. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 87 vectors produced by pass 2 Test12= 1.73D-14 1.11D-09 XBig12= 1.58D-01 7.01D-02. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 87 vectors produced by pass 3 Test12= 1.73D-14 1.11D-09 XBig12= 1.34D-03 5.96D-03. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.73D-14 1.11D-09 XBig12= 9.06D-06 3.46D-04. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 87 vectors produced by pass 5 Test12= 1.73D-14 1.11D-09 XBig12= 3.81D-08 1.45D-05. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 87 vectors produced by pass 6 Test12= 1.73D-14 1.11D-09 XBig12= 1.52D-10 7.90D-07. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 37 vectors produced by pass 7 Test12= 1.73D-14 1.11D-09 XBig12= 7.25D-13 8.20D-08. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 5 vectors produced by pass 8 Test12= 1.73D-14 1.11D-09 XBig12= 2.72D-14 1.52D-08. 1 vectors produced by pass 9 Test12= 1.73D-14 1.11D-09 XBig12= 1.04D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 658 with 90 vectors. Isotropic polarizability for W= 0.000000 114.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61092 -10.62187 -10.55597 -10.54760 -10.54480 Alpha occ. eigenvalues -- -10.54285 -10.54062 -10.53991 -10.53051 -10.52896 Alpha occ. eigenvalues -- -10.52763 -1.16631 -0.95726 -0.90607 -0.85663 Alpha occ. eigenvalues -- -0.82165 -0.78487 -0.78322 -0.71735 -0.69207 Alpha occ. eigenvalues -- -0.62706 -0.59689 -0.56173 -0.54648 -0.54122 Alpha occ. eigenvalues -- -0.51946 -0.51693 -0.50751 -0.49058 -0.48872 Alpha occ. eigenvalues -- -0.46473 -0.46044 -0.44644 -0.44200 -0.43624 Alpha occ. eigenvalues -- -0.42304 -0.42072 -0.41290 -0.39813 -0.37381 Alpha occ. eigenvalues -- -0.36701 -0.36268 -0.30985 Alpha virt. eigenvalues -- 0.00268 0.01633 0.02005 0.02244 0.03124 Alpha virt. eigenvalues -- 0.03693 0.04187 0.04405 0.04532 0.05029 Alpha virt. eigenvalues -- 0.07053 0.07133 0.07616 0.08063 0.08253 Alpha virt. eigenvalues -- 0.08365 0.08782 0.10215 0.11096 0.11285 Alpha virt. eigenvalues -- 0.11890 0.12502 0.12533 0.12647 0.13530 Alpha virt. eigenvalues -- 0.13879 0.14552 0.14640 0.15449 0.16190 Alpha virt. eigenvalues -- 0.16544 0.17572 0.17814 0.18183 0.18781 Alpha virt. eigenvalues -- 0.19023 0.19565 0.20007 0.20998 0.21468 Alpha virt. eigenvalues -- 0.21812 0.22791 0.23451 0.23585 0.24496 Alpha virt. eigenvalues -- 0.24506 0.25403 0.25802 0.26514 0.26620 Alpha virt. eigenvalues -- 0.27164 0.27629 0.27980 0.28314 0.28578 Alpha virt. eigenvalues -- 0.29405 0.29957 0.30862 0.31351 0.32309 Alpha virt. eigenvalues -- 0.33148 0.33725 0.34327 0.34746 0.35634 Alpha virt. eigenvalues -- 0.35931 0.36842 0.37360 0.37750 0.38239 Alpha virt. eigenvalues -- 0.40118 0.42231 0.42439 0.43249 0.45144 Alpha virt. eigenvalues -- 0.45881 0.46971 0.48074 0.48913 0.49701 Alpha virt. eigenvalues -- 0.51320 0.52634 0.53489 0.54573 0.55111 Alpha virt. eigenvalues -- 0.55727 0.56813 0.57553 0.58605 0.59731 Alpha virt. eigenvalues -- 0.60258 0.60685 0.61544 0.62415 0.64171 Alpha virt. eigenvalues -- 0.64837 0.65266 0.66235 0.66481 0.67343 Alpha virt. eigenvalues -- 0.68301 0.69392 0.69750 0.70395 0.70570 Alpha virt. eigenvalues -- 0.70860 0.71448 0.72067 0.72943 0.73206 Alpha virt. eigenvalues -- 0.73613 0.75352 0.75993 0.76450 0.77486 Alpha virt. eigenvalues -- 0.78382 0.79103 0.79753 0.80553 0.81642 Alpha virt. eigenvalues -- 0.82608 0.83632 0.83983 0.85249 0.86871 Alpha virt. eigenvalues -- 0.87587 0.90047 0.90859 0.93147 0.93729 Alpha virt. eigenvalues -- 0.94307 0.98065 0.99231 0.99639 1.01212 Alpha virt. eigenvalues -- 1.02660 1.04788 1.07836 1.07983 1.10253 Alpha virt. eigenvalues -- 1.10524 1.11488 1.14067 1.14334 1.15602 Alpha virt. eigenvalues -- 1.16541 1.19959 1.20741 1.21191 1.22862 Alpha virt. eigenvalues -- 1.23267 1.25269 1.25497 1.26647 1.27083 Alpha virt. eigenvalues -- 1.27891 1.29191 1.29657 1.31821 1.33090 Alpha virt. eigenvalues -- 1.34435 1.35752 1.36710 1.37389 1.38673 Alpha virt. eigenvalues -- 1.40053 1.40307 1.40936 1.42449 1.43506 Alpha virt. eigenvalues -- 1.44374 1.45397 1.47403 1.48060 1.49784 Alpha virt. eigenvalues -- 1.50612 1.53831 1.54574 1.55542 1.56090 Alpha virt. eigenvalues -- 1.58377 1.59373 1.61115 1.61361 1.62883 Alpha virt. eigenvalues -- 1.65727 1.66531 1.70707 1.75789 1.79305 Alpha virt. eigenvalues -- 1.80711 1.82871 1.83777 1.85761 1.87715 Alpha virt. eigenvalues -- 1.87985 1.90700 1.93362 1.94566 1.94699 Alpha virt. eigenvalues -- 1.96080 1.97780 2.00011 2.01735 2.03647 Alpha virt. eigenvalues -- 2.04548 2.06637 2.07947 2.11358 2.16025 Alpha virt. eigenvalues -- 2.17886 2.21468 2.23065 2.23874 2.24025 Alpha virt. eigenvalues -- 2.28034 2.28450 2.29042 2.30187 2.30694 Alpha virt. eigenvalues -- 2.32007 2.34246 2.36010 2.36119 2.36922 Alpha virt. eigenvalues -- 2.37938 2.39849 2.40955 2.41569 2.42106 Alpha virt. eigenvalues -- 2.43736 2.44389 2.45114 2.45725 2.46992 Alpha virt. eigenvalues -- 2.47658 2.50527 2.51246 2.52823 2.55975 Alpha virt. eigenvalues -- 2.58140 2.59498 2.61041 2.62416 2.65794 Alpha virt. eigenvalues -- 2.73304 2.74408 2.74919 2.79830 2.80589 Alpha virt. eigenvalues -- 2.83829 2.84027 2.85274 2.88171 2.88218 Alpha virt. eigenvalues -- 2.90257 2.91850 2.94532 2.97197 2.98336 Alpha virt. eigenvalues -- 2.98919 3.02726 3.04162 3.06803 3.08148 Alpha virt. eigenvalues -- 3.10043 3.12904 3.14844 3.23320 3.24593 Alpha virt. eigenvalues -- 3.26223 3.28574 3.30338 3.31753 3.32981 Alpha virt. eigenvalues -- 3.33202 3.34264 3.35677 3.38052 3.40277 Alpha virt. eigenvalues -- 3.41151 3.42790 3.44779 3.46101 3.47854 Alpha virt. eigenvalues -- 3.48679 3.51235 3.52635 3.54697 3.55744 Alpha virt. eigenvalues -- 3.58022 3.59561 3.60439 3.61985 3.62157 Alpha virt. eigenvalues -- 3.62810 3.64554 3.65223 3.67114 3.68330 Alpha virt. eigenvalues -- 3.69935 3.70163 3.71408 3.71955 3.73406 Alpha virt. eigenvalues -- 3.73874 3.75035 3.76308 3.78088 3.79047 Alpha virt. eigenvalues -- 3.80801 3.81511 3.83560 3.85394 3.89010 Alpha virt. eigenvalues -- 3.89949 3.94035 3.95243 3.96999 3.97788 Alpha virt. eigenvalues -- 4.08519 4.11167 4.11886 4.18279 4.23907 Alpha virt. eigenvalues -- 4.24218 4.24661 4.26164 4.27837 4.29614 Alpha virt. eigenvalues -- 4.30753 4.32562 4.34612 4.35636 4.40762 Alpha virt. eigenvalues -- 4.41955 4.44972 4.51720 4.54517 4.56793 Alpha virt. eigenvalues -- 4.57656 4.60282 4.63596 5.23886 5.49597 Alpha virt. eigenvalues -- 6.11842 6.85320 6.87576 7.07969 7.23875 Alpha virt. eigenvalues -- 7.25030 23.87105 23.98243 24.05351 24.08062 Alpha virt. eigenvalues -- 24.11021 24.13533 24.15701 24.16502 24.17331 Alpha virt. eigenvalues -- 24.21452 50.16043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.007290 -0.000925 0.091297 -0.100501 0.237282 -0.497273 2 C -0.000925 5.359984 0.054348 0.003211 -0.079502 0.224458 3 C 0.091297 0.054348 5.447945 0.028504 0.111236 -0.296463 4 C -0.100501 0.003211 0.028504 5.403846 -0.096977 0.358720 5 C 0.237282 -0.079502 0.111236 -0.096977 6.431236 -1.266869 6 C -0.497273 0.224458 -0.296463 0.358720 -1.266869 8.282279 7 H 0.006676 0.001435 0.007401 -0.004722 0.041311 0.227878 8 C 0.119540 -0.076711 0.048215 -0.053164 0.564458 -1.240056 9 C -0.094032 0.029354 -0.023458 0.017578 -0.069763 0.073932 10 H 0.002850 -0.001093 -0.000322 0.000793 -0.001621 0.054713 11 H 0.009045 0.000139 -0.000234 -0.000491 0.011073 -0.085429 12 H -0.014828 0.000190 0.001734 -0.000851 -0.008104 0.016608 13 C -0.045274 -0.015141 0.009146 -0.032085 -0.125440 0.313757 14 H -0.007390 0.004182 -0.005545 -0.007776 0.050679 -0.097501 15 H 0.002313 -0.000480 0.002995 0.002838 -0.031708 0.022462 16 H 0.002944 -0.000832 -0.000277 0.001026 -0.005582 0.046937 17 C 0.023584 -0.004000 0.035389 -0.044609 0.042148 -0.213419 18 H -0.026334 0.003527 0.004399 -0.013092 -0.008732 0.052652 19 H 0.002175 0.004058 -0.003501 0.004383 -0.006230 0.041937 20 H 0.049524 -0.034661 0.002786 0.001483 0.002133 -0.060402 21 H -0.032171 0.015104 -0.024603 -0.039626 0.419782 0.033035 22 H 0.014453 -0.015171 0.019066 -0.028066 0.421774 -0.031396 23 H -0.020275 0.019175 -0.097466 0.461531 -0.049559 0.047753 24 H -0.003243 -0.005836 -0.016774 0.436404 -0.035697 -0.002621 25 O -0.045022 -0.038681 0.398791 -0.015134 -0.054273 0.028165 26 H -0.047115 0.484939 -0.102627 0.021175 -0.025351 0.065828 27 H -0.032691 0.423365 -0.014678 -0.006092 0.000597 -0.002446 28 H 0.467068 -0.035306 -0.019721 0.015374 -0.041828 -0.002855 29 H 0.378611 -0.024521 0.009911 -0.013691 0.019859 -0.063524 7 8 9 10 11 12 1 C 0.006676 0.119540 -0.094032 0.002850 0.009045 -0.014828 2 C 0.001435 -0.076711 0.029354 -0.001093 0.000139 0.000190 3 C 0.007401 0.048215 -0.023458 -0.000322 -0.000234 0.001734 4 C -0.004722 -0.053164 0.017578 0.000793 -0.000491 -0.000851 5 C 0.041311 0.564458 -0.069763 -0.001621 0.011073 -0.008104 6 C 0.227878 -1.240056 0.073932 0.054713 -0.085429 0.016608 7 H 0.565314 0.086092 -0.031774 0.000388 0.003481 -0.001474 8 C 0.086092 6.316753 0.074205 -0.042430 0.069179 0.007938 9 C -0.031774 0.074205 6.001948 0.424734 0.368955 0.350361 10 H 0.000388 -0.042430 0.424734 0.504739 -0.025201 -0.025626 11 H 0.003481 0.069179 0.368955 -0.025201 0.506957 -0.025320 12 H -0.001474 0.007938 0.350361 -0.025626 -0.025320 0.519045 13 C -0.035144 -0.135652 -0.310368 -0.038769 -0.035428 0.056641 14 H 0.000115 0.101601 0.042204 -0.000094 0.000059 -0.000363 15 H 0.001249 -0.026999 -0.030872 0.000255 0.001517 -0.000038 16 H -0.000252 -0.040532 -0.027010 0.000854 0.000059 0.000081 17 C 0.015283 0.096709 -0.301958 -0.015796 0.042386 -0.030953 18 H -0.000385 -0.032003 0.039102 0.000125 -0.000390 -0.000041 19 H -0.000199 -0.028662 -0.035504 0.000906 0.000097 0.000201 20 H -0.000042 0.059497 -0.008717 -0.000604 0.000065 0.000285 21 H -0.011663 -0.006713 0.002175 0.000010 0.000030 -0.000027 22 H -0.002095 -0.042591 -0.005505 0.000003 0.000081 0.000081 23 H -0.000519 0.030436 0.003360 0.000004 0.000005 0.000009 24 H -0.000002 -0.003722 -0.000681 -0.000001 0.000000 0.000000 25 O -0.000020 0.000091 0.000458 0.000001 0.000001 -0.000003 26 H -0.000328 -0.051020 0.003539 -0.000002 0.000009 0.000041 27 H -0.000004 0.000024 -0.000819 -0.000001 0.000000 0.000028 28 H -0.009229 -0.029672 0.008705 0.000006 0.000096 -0.000055 29 H -0.003329 0.108024 -0.035498 -0.000340 -0.000007 0.000058 13 14 15 16 17 18 1 C -0.045274 -0.007390 0.002313 0.002944 0.023584 -0.026334 2 C -0.015141 0.004182 -0.000480 -0.000832 -0.004000 0.003527 3 C 0.009146 -0.005545 0.002995 -0.000277 0.035389 0.004399 4 C -0.032085 -0.007776 0.002838 0.001026 -0.044609 -0.013092 5 C -0.125440 0.050679 -0.031708 -0.005582 0.042148 -0.008732 6 C 0.313757 -0.097501 0.022462 0.046937 -0.213419 0.052652 7 H -0.035144 0.000115 0.001249 -0.000252 0.015283 -0.000385 8 C -0.135652 0.101601 -0.026999 -0.040532 0.096709 -0.032003 9 C -0.310368 0.042204 -0.030872 -0.027010 -0.301958 0.039102 10 H -0.038769 -0.000094 0.000255 0.000854 -0.015796 0.000125 11 H -0.035428 0.000059 0.001517 0.000059 0.042386 -0.000390 12 H 0.056641 -0.000363 -0.000038 0.000081 -0.030953 -0.000041 13 C 6.078410 0.325470 0.392346 0.434597 -0.318056 0.002414 14 H 0.325470 0.511640 -0.026733 -0.026218 -0.019599 -0.000787 15 H 0.392346 -0.026733 0.504636 -0.023466 0.043192 -0.000204 16 H 0.434597 -0.026218 -0.023466 0.500787 -0.029624 0.000175 17 C -0.318056 -0.019599 0.043192 -0.029624 6.064008 0.359675 18 H 0.002414 -0.000787 -0.000204 0.000175 0.359675 0.530220 19 H -0.029252 0.000066 0.000138 0.001081 0.436630 -0.026453 20 H 0.030123 0.000192 -0.000356 -0.000129 0.331686 -0.028073 21 H 0.003847 0.000110 -0.000231 -0.000025 -0.003526 -0.000214 22 H 0.005091 -0.006554 0.001142 0.001006 0.014208 -0.000356 23 H 0.001652 -0.002259 -0.000118 -0.000063 -0.028890 -0.002351 24 H 0.001566 0.000125 0.000044 0.000000 0.003589 0.000355 25 O -0.001857 0.000007 -0.000007 -0.000002 0.000875 -0.000182 26 H 0.001661 -0.000003 -0.000005 0.000013 0.007351 -0.004185 27 H 0.000133 0.000000 0.000000 0.000000 0.004294 0.000235 28 H -0.000110 0.000016 -0.000021 0.000009 0.004078 -0.000210 29 H 0.006493 0.000078 0.000020 -0.000064 -0.027806 0.000111 19 20 21 22 23 24 1 C 0.002175 0.049524 -0.032171 0.014453 -0.020275 -0.003243 2 C 0.004058 -0.034661 0.015104 -0.015171 0.019175 -0.005836 3 C -0.003501 0.002786 -0.024603 0.019066 -0.097466 -0.016774 4 C 0.004383 0.001483 -0.039626 -0.028066 0.461531 0.436404 5 C -0.006230 0.002133 0.419782 0.421774 -0.049559 -0.035697 6 C 0.041937 -0.060402 0.033035 -0.031396 0.047753 -0.002621 7 H -0.000199 -0.000042 -0.011663 -0.002095 -0.000519 -0.000002 8 C -0.028662 0.059497 -0.006713 -0.042591 0.030436 -0.003722 9 C -0.035504 -0.008717 0.002175 -0.005505 0.003360 -0.000681 10 H 0.000906 -0.000604 0.000010 0.000003 0.000004 -0.000001 11 H 0.000097 0.000065 0.000030 0.000081 0.000005 0.000000 12 H 0.000201 0.000285 -0.000027 0.000081 0.000009 0.000000 13 C -0.029252 0.030123 0.003847 0.005091 0.001652 0.001566 14 H 0.000066 0.000192 0.000110 -0.006554 -0.002259 0.000125 15 H 0.000138 -0.000356 -0.000231 0.001142 -0.000118 0.000044 16 H 0.001081 -0.000129 -0.000025 0.001006 -0.000063 0.000000 17 C 0.436630 0.331686 -0.003526 0.014208 -0.028890 0.003589 18 H -0.026453 -0.028073 -0.000214 -0.000356 -0.002351 0.000355 19 H 0.492084 -0.025548 0.000019 0.000017 0.000102 -0.000015 20 H -0.025548 0.521624 0.000042 0.000085 -0.000111 -0.000016 21 H 0.000019 0.000042 0.498936 -0.029201 0.004588 -0.004733 22 H 0.000017 0.000085 -0.029201 0.534164 -0.008052 -0.003887 23 H 0.000102 -0.000111 0.004588 -0.008052 0.505227 -0.026452 24 H -0.000015 -0.000016 -0.004733 -0.003887 -0.026452 0.489357 25 O 0.000004 0.000082 0.001615 -0.001179 0.000146 -0.003935 26 H 0.000767 0.001180 -0.000442 0.000064 -0.004218 -0.000062 27 H -0.000030 0.000366 -0.000109 0.000120 0.000076 -0.000152 28 H 0.000027 0.000282 -0.001098 0.000044 -0.000393 0.000007 29 H -0.000306 -0.003794 0.000005 -0.000377 -0.000024 0.000110 25 26 27 28 29 1 C -0.045022 -0.047115 -0.032691 0.467068 0.378611 2 C -0.038681 0.484939 0.423365 -0.035306 -0.024521 3 C 0.398791 -0.102627 -0.014678 -0.019721 0.009911 4 C -0.015134 0.021175 -0.006092 0.015374 -0.013691 5 C -0.054273 -0.025351 0.000597 -0.041828 0.019859 6 C 0.028165 0.065828 -0.002446 -0.002855 -0.063524 7 H -0.000020 -0.000328 -0.000004 -0.009229 -0.003329 8 C 0.000091 -0.051020 0.000024 -0.029672 0.108024 9 C 0.000458 0.003539 -0.000819 0.008705 -0.035498 10 H 0.000001 -0.000002 -0.000001 0.000006 -0.000340 11 H 0.000001 0.000009 0.000000 0.000096 -0.000007 12 H -0.000003 0.000041 0.000028 -0.000055 0.000058 13 C -0.001857 0.001661 0.000133 -0.000110 0.006493 14 H 0.000007 -0.000003 0.000000 0.000016 0.000078 15 H -0.000007 -0.000005 0.000000 -0.000021 0.000020 16 H -0.000002 0.000013 0.000000 0.000009 -0.000064 17 C 0.000875 0.007351 0.004294 0.004078 -0.027806 18 H -0.000182 -0.004185 0.000235 -0.000210 0.000111 19 H 0.000004 0.000767 -0.000030 0.000027 -0.000306 20 H 0.000082 0.001180 0.000366 0.000282 -0.003794 21 H 0.001615 -0.000442 -0.000109 -0.001098 0.000005 22 H -0.001179 0.000064 0.000120 0.000044 -0.000377 23 H 0.000146 -0.004218 0.000076 -0.000393 -0.000024 24 H -0.003935 -0.000062 -0.000152 0.000007 0.000110 25 O 8.145682 -0.000535 -0.003614 0.000933 -0.000810 26 H -0.000535 0.513435 -0.026404 0.004776 -0.010375 27 H -0.003614 -0.026404 0.492376 -0.006713 -0.003053 28 H 0.000933 0.004776 -0.006713 0.495282 -0.026501 29 H -0.000810 -0.010375 -0.003053 -0.026501 0.525968 Mulliken charges: 1 1 C -0.447578 2 C -0.294609 3 C 0.332507 4 C -0.299988 5 C -0.446332 6 C -0.030859 7 H 0.144558 8 C 0.127163 9 C -0.464654 10 H 0.161520 11 H 0.159267 12 H 0.154383 13 C -0.540774 14 H 0.164277 15 H 0.166092 16 H 0.164508 17 C -0.486847 18 H 0.151003 19 H 0.171007 20 H 0.161016 21 H 0.175086 22 H 0.163030 23 H 0.166686 24 H 0.176270 25 O -0.411599 26 H 0.167893 27 H 0.175191 28 H 0.177008 29 H 0.164775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105795 2 C 0.048475 3 C 0.332507 4 C 0.042967 5 C -0.108215 6 C 0.113699 8 C 0.127163 9 C 0.010517 13 C -0.045898 17 C -0.003820 25 O -0.411599 APT charges: 1 1 C 0.084530 2 C -0.092004 3 C 0.776478 4 C -0.094829 5 C 0.078354 6 C 0.060870 7 H -0.048623 8 C 0.107875 9 C 0.006487 10 H -0.014110 11 H -0.009770 12 H -0.004210 13 C 0.001341 14 H -0.008866 15 H -0.007330 16 H -0.011295 17 C -0.012968 18 H -0.011297 19 H -0.010468 20 H -0.005696 21 H -0.029661 22 H -0.011790 23 H 0.015256 24 H -0.003247 25 O -0.726471 26 H 0.024323 27 H -0.003301 28 H -0.031528 29 H -0.018049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034953 2 C -0.070982 3 C 0.776478 4 C -0.082820 5 C 0.036902 6 C 0.012247 8 C 0.107875 9 C -0.021603 13 C -0.026151 17 C -0.040429 25 O -0.726471 Electronic spatial extent (au): = 1922.7771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5790 Y= -0.0517 Z= -0.2964 Tot= 3.5916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6730 YY= -68.8774 ZZ= -69.4062 XY= -0.2673 XZ= -1.5487 YZ= -0.0936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3542 YY= 6.4415 ZZ= 5.9127 XY= -0.2673 XZ= -1.5487 YZ= -0.0936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.9278 YYY= -1.1678 ZZZ= -1.4581 XYY= 8.7973 XXY= -0.1205 XXZ= -3.6935 XZZ= 4.7836 YZZ= 0.8989 YYZ= -0.1746 XYZ= 0.8872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1950.1870 YYYY= -560.4981 ZZZZ= -375.3923 XXXY= -5.5986 XXXZ= -30.5370 YYYX= 3.1431 YYYZ= -0.7639 ZZZX= 4.0834 ZZZY= 0.5465 XXYY= -372.4386 XXZZ= -333.1955 YYZZ= -159.6578 XXYZ= -2.5815 YYXZ= 1.8342 ZZXY= -2.2236 N-N= 6.769629520193D+02 E-N=-2.438526256981D+03 KE= 4.650889506442D+02 Exact polarizability: 132.416 0.154 110.444 0.787 -0.022 100.873 Approx polarizability: 147.966 0.282 135.219 0.147 -0.128 132.385 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 --- -5.2706 -0.0009 -0.0008 -0.0006 13.5870 24.5235 Low frequencies --- 60.7994 84.9026 167.9472 Diagonal vibrational polarizability: 5.0838973 6.1638584 34.5387618 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 -- 60.7918 84.7621 167.9203 Red. masses -- 5.1586 3.0826 3.0163 Frc consts -- 0.0112 0.0130 0.0501 IR Inten -- 4.3064 0.7975 1.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.11 0.02 -0.07 0.11 0.01 -0.05 -0.07 2 6 0.00 0.01 0.15 0.02 0.03 0.11 0.02 -0.07 -0.08 3 6 0.05 -0.02 -0.02 -0.01 0.05 0.01 -0.08 0.00 0.05 4 6 0.05 -0.03 0.17 -0.07 0.02 -0.01 -0.17 -0.07 0.20 5 6 0.04 0.04 0.17 0.01 -0.07 -0.07 0.04 -0.05 0.02 6 6 0.04 0.03 0.08 0.02 -0.08 0.00 0.03 -0.03 -0.04 7 1 0.11 0.06 0.04 0.04 -0.15 -0.01 0.01 0.00 -0.03 8 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.06 0.02 -0.01 9 6 0.04 -0.06 -0.09 -0.08 0.15 -0.10 0.02 0.01 0.09 10 1 -0.02 -0.05 -0.17 -0.07 0.13 -0.10 0.01 0.15 0.08 11 1 0.12 -0.10 -0.15 -0.05 0.29 -0.05 0.07 -0.11 0.03 12 1 0.08 -0.05 -0.02 -0.15 0.14 -0.23 -0.03 -0.04 0.25 13 6 -0.11 -0.02 -0.11 0.15 0.03 0.11 0.10 0.05 -0.09 14 1 -0.20 0.01 -0.03 0.25 -0.07 0.11 0.13 0.07 -0.16 15 1 -0.01 -0.04 -0.14 0.14 0.12 0.15 0.09 -0.02 -0.12 16 1 -0.18 -0.05 -0.22 0.18 0.09 0.16 0.11 0.12 -0.06 17 6 -0.13 0.05 0.02 -0.06 -0.16 -0.05 0.06 0.07 0.02 18 1 -0.19 0.11 0.06 -0.06 -0.23 0.04 0.06 0.06 0.02 19 1 -0.18 0.03 -0.05 -0.08 -0.18 -0.07 0.06 0.11 0.01 20 1 -0.08 0.07 0.07 -0.10 -0.17 -0.13 0.04 0.07 0.05 21 1 0.04 0.11 0.17 0.06 -0.14 -0.03 0.20 -0.09 0.11 22 1 0.03 0.04 0.24 0.00 -0.08 -0.17 0.06 -0.04 -0.11 23 1 0.06 -0.13 0.18 -0.14 -0.01 -0.04 -0.33 -0.23 0.12 24 1 0.03 0.00 0.21 -0.11 0.05 0.02 -0.22 0.00 0.41 25 8 0.06 -0.04 -0.38 -0.01 0.10 -0.10 -0.08 0.10 -0.07 26 1 -0.04 0.13 0.14 0.02 0.08 0.12 0.03 -0.21 -0.10 27 1 -0.06 -0.05 0.21 0.04 0.03 0.16 0.09 0.01 -0.18 28 1 0.07 0.02 0.13 0.03 -0.15 0.12 -0.01 -0.03 -0.08 29 1 0.02 0.03 0.09 0.02 -0.06 0.18 0.00 -0.04 -0.09 4 5 6 A A A Frequencies -- 203.2027 233.9831 284.1932 Red. masses -- 3.3943 1.0700 2.0351 Frc consts -- 0.0826 0.0345 0.0968 IR Inten -- 1.1958 0.1127 0.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.06 0.01 0.02 -0.02 -0.11 -0.04 0.12 2 6 0.19 -0.03 -0.17 -0.02 0.02 0.01 0.00 -0.02 0.01 3 6 0.14 0.01 -0.07 0.00 0.00 -0.01 -0.02 -0.01 0.01 4 6 0.04 -0.06 0.02 0.01 0.01 -0.02 -0.01 0.00 0.03 5 6 -0.02 -0.06 0.07 0.00 0.01 -0.01 0.04 0.00 -0.01 6 6 -0.04 -0.04 0.07 0.00 0.01 0.00 0.00 0.04 -0.03 7 1 -0.01 -0.04 0.05 0.00 0.02 0.00 0.05 0.02 -0.05 8 6 -0.09 0.01 0.01 0.00 -0.01 0.00 0.00 0.05 -0.04 9 6 -0.12 0.06 -0.02 0.00 -0.01 0.01 0.04 0.00 -0.06 10 1 -0.18 0.18 -0.08 -0.22 0.43 -0.22 0.01 0.02 -0.09 11 1 -0.01 0.03 -0.08 0.35 -0.31 -0.26 0.08 -0.03 -0.09 12 1 -0.19 0.02 0.07 -0.14 -0.15 0.52 0.06 0.00 -0.01 13 6 -0.07 0.03 -0.05 0.02 0.00 0.02 -0.11 -0.01 0.06 14 1 -0.08 0.04 -0.04 0.09 0.01 -0.09 -0.05 0.09 -0.14 15 1 -0.01 0.01 -0.08 -0.09 -0.03 0.03 -0.41 -0.06 0.10 16 1 -0.09 0.07 -0.10 0.09 0.03 0.14 0.04 -0.10 0.30 17 6 -0.11 0.02 0.01 -0.03 -0.03 0.00 0.16 0.02 -0.10 18 1 -0.15 0.08 0.02 -0.11 0.03 0.07 0.10 0.12 -0.12 19 1 -0.12 -0.05 0.01 -0.08 -0.15 -0.05 0.19 -0.17 -0.03 20 1 -0.01 0.05 0.00 0.07 -0.01 -0.02 0.32 0.06 -0.17 21 1 -0.05 -0.06 0.05 0.00 0.00 -0.01 0.09 -0.03 0.01 22 1 0.00 -0.05 0.09 0.01 0.01 -0.02 0.05 0.01 -0.06 23 1 0.08 -0.17 0.05 0.02 0.02 -0.02 -0.04 -0.01 0.01 24 1 -0.04 0.00 0.05 0.02 0.01 -0.03 0.00 -0.01 0.07 25 8 0.13 0.10 0.07 0.00 -0.01 0.00 -0.02 -0.01 -0.01 26 1 0.37 -0.14 -0.10 -0.04 0.04 0.00 0.13 -0.07 0.06 27 1 0.20 0.01 -0.35 -0.02 0.00 0.04 0.01 0.01 -0.09 28 1 -0.26 -0.19 -0.03 0.03 0.04 -0.01 -0.21 -0.27 0.10 29 1 -0.04 -0.03 0.29 0.01 0.01 -0.05 -0.19 0.05 0.33 7 8 9 A A A Frequencies -- 296.9081 324.3710 349.3564 Red. masses -- 2.3579 1.2706 2.1055 Frc consts -- 0.1225 0.0788 0.1514 IR Inten -- 0.2495 0.0542 0.6975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 -0.06 -0.04 0.04 0.12 -0.01 -0.03 2 6 -0.01 -0.01 -0.07 -0.01 -0.01 -0.02 0.05 -0.08 0.06 3 6 -0.02 0.00 -0.04 -0.03 0.01 -0.02 -0.01 -0.05 0.00 4 6 -0.03 -0.02 -0.03 0.00 0.03 -0.01 -0.06 -0.08 -0.05 5 6 0.05 -0.02 -0.09 -0.03 0.03 0.03 -0.10 -0.01 -0.01 6 6 0.02 0.02 0.03 0.00 0.00 0.01 0.01 -0.06 -0.02 7 1 -0.05 0.02 0.07 0.01 0.01 0.01 0.02 -0.14 -0.02 8 6 0.04 0.03 0.07 0.02 -0.01 0.00 0.00 0.02 -0.01 9 6 0.18 -0.04 -0.10 0.06 -0.02 -0.04 -0.01 0.08 -0.06 10 1 0.13 -0.25 -0.18 -0.04 0.10 -0.15 -0.07 0.14 -0.14 11 1 0.22 0.03 -0.08 0.20 -0.11 -0.14 0.10 0.10 -0.09 12 1 0.34 0.04 -0.20 0.03 -0.05 0.12 -0.06 0.05 -0.04 13 6 0.01 0.01 0.08 0.04 0.00 0.01 -0.06 0.00 0.09 14 1 0.02 0.02 0.05 -0.11 -0.14 0.40 -0.18 -0.04 0.29 15 1 -0.04 0.01 0.09 0.45 0.19 0.01 0.01 0.15 0.15 16 1 0.03 -0.01 0.12 -0.18 -0.03 -0.36 -0.13 -0.16 -0.02 17 6 -0.13 0.05 0.13 0.04 0.00 0.00 0.06 0.13 0.01 18 1 -0.32 0.17 0.31 0.17 -0.11 -0.10 -0.09 0.35 -0.01 19 1 -0.29 -0.10 -0.06 0.11 0.19 0.07 0.02 -0.04 -0.02 20 1 0.04 0.09 0.19 -0.14 -0.05 0.03 0.30 0.19 0.07 21 1 0.07 -0.12 -0.07 -0.07 0.09 0.01 -0.16 0.16 -0.05 22 1 0.07 0.00 -0.17 -0.07 0.00 0.09 -0.17 -0.05 0.16 23 1 -0.13 -0.10 -0.08 0.05 0.08 0.01 -0.04 -0.10 -0.04 24 1 -0.05 0.00 0.08 0.03 0.00 -0.06 -0.06 -0.08 -0.03 25 8 -0.02 0.01 0.01 -0.03 0.01 0.00 -0.01 0.03 0.00 26 1 0.02 -0.01 -0.06 0.05 -0.05 0.00 0.01 -0.08 0.04 27 1 -0.01 -0.01 -0.09 0.02 0.02 -0.07 0.06 -0.08 0.07 28 1 -0.13 -0.07 -0.04 -0.13 -0.16 0.02 0.24 0.17 0.01 29 1 -0.08 0.02 0.08 -0.11 0.02 0.17 0.17 -0.08 -0.23 10 11 12 A A A Frequencies -- 359.4787 378.4341 392.1542 Red. masses -- 1.1587 1.9391 2.3012 Frc consts -- 0.0882 0.1636 0.2085 IR Inten -- 0.1920 0.5005 0.1272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 -0.05 0.00 0.02 0.01 0.02 2 6 -0.02 0.03 0.01 -0.01 0.00 -0.03 0.02 -0.06 0.00 3 6 0.01 0.01 -0.02 -0.04 0.02 -0.02 -0.06 -0.02 0.01 4 6 0.00 0.00 0.00 0.02 0.06 0.00 0.00 0.02 -0.05 5 6 0.00 0.02 0.00 -0.11 0.03 0.13 -0.01 0.03 -0.02 6 6 -0.01 0.01 -0.02 0.00 -0.05 0.04 0.03 0.01 0.08 7 1 -0.01 0.02 -0.01 0.01 0.00 0.03 -0.02 -0.02 0.11 8 6 0.00 0.00 -0.01 0.01 -0.07 0.00 0.07 0.02 0.11 9 6 -0.01 -0.02 0.06 0.00 0.00 -0.08 0.05 0.14 0.00 10 1 0.05 -0.05 0.13 -0.02 -0.06 -0.11 -0.02 0.20 -0.07 11 1 -0.11 -0.02 0.09 0.03 0.13 -0.04 0.17 0.27 0.01 12 1 0.00 -0.01 0.01 -0.03 0.02 -0.21 -0.06 0.12 -0.06 13 6 0.04 0.02 -0.04 0.14 -0.03 -0.06 -0.09 -0.02 -0.13 14 1 -0.03 -0.05 0.15 0.32 0.00 -0.34 -0.27 0.23 -0.21 15 1 0.29 0.08 -0.06 -0.09 -0.17 -0.07 -0.04 -0.29 -0.27 16 1 -0.09 0.05 -0.25 0.29 0.13 0.20 -0.17 -0.04 -0.26 17 6 0.02 -0.04 -0.03 0.03 0.05 0.04 0.05 -0.13 0.08 18 1 -0.29 0.24 0.17 -0.07 0.24 0.00 0.05 -0.21 0.17 19 1 -0.12 -0.52 -0.16 0.00 -0.05 0.01 0.04 -0.26 0.08 20 1 0.46 0.09 -0.13 0.22 0.10 0.13 0.07 -0.12 -0.10 21 1 -0.01 0.04 0.00 -0.17 0.18 0.08 -0.05 0.02 -0.05 22 1 0.00 0.02 0.02 -0.19 -0.02 0.22 -0.04 0.01 -0.01 23 1 -0.02 -0.07 0.00 0.19 0.19 0.09 -0.01 0.10 -0.06 24 1 -0.03 0.02 0.05 0.07 0.00 -0.18 0.06 -0.03 -0.08 25 8 0.01 -0.02 0.01 -0.04 -0.02 0.00 -0.06 0.00 -0.01 26 1 -0.01 0.09 0.02 0.01 -0.02 -0.02 0.07 -0.17 0.00 27 1 -0.05 0.00 0.04 0.03 0.04 -0.03 0.08 0.01 -0.10 28 1 -0.04 -0.05 0.01 -0.06 -0.08 -0.02 0.03 0.08 0.01 29 1 -0.04 0.02 0.06 -0.03 -0.04 0.05 0.01 0.00 -0.06 13 14 15 A A A Frequencies -- 407.5084 433.6733 462.2648 Red. masses -- 2.2153 1.8390 2.2926 Frc consts -- 0.2168 0.2038 0.2886 IR Inten -- 0.7535 2.3336 0.8416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.08 -0.03 -0.04 -0.02 0.04 -0.09 0.01 2 6 -0.04 0.06 -0.05 -0.06 0.09 0.00 0.05 -0.08 -0.02 3 6 -0.02 0.06 0.06 0.05 0.02 -0.09 -0.07 -0.01 0.02 4 6 0.06 0.11 0.06 -0.04 -0.05 0.02 0.04 0.07 -0.02 5 6 0.13 -0.10 0.00 -0.02 0.04 -0.01 0.05 0.12 -0.01 6 6 0.01 -0.03 0.01 0.03 -0.01 -0.08 0.13 0.01 -0.06 7 1 0.00 0.07 0.02 -0.01 0.01 -0.05 0.15 -0.01 -0.07 8 6 -0.01 -0.07 0.02 0.09 -0.04 0.00 0.07 0.00 -0.08 9 6 -0.09 0.05 -0.04 0.00 0.08 0.01 -0.03 0.02 0.10 10 1 -0.12 0.14 -0.07 0.00 0.20 0.01 0.11 0.11 0.27 11 1 0.00 0.16 -0.03 0.04 0.18 0.03 -0.20 -0.02 0.15 12 1 -0.24 0.00 -0.10 -0.17 0.03 -0.04 -0.13 -0.02 0.10 13 6 -0.05 -0.10 0.04 -0.01 -0.10 -0.02 -0.02 -0.06 0.04 14 1 -0.15 -0.13 0.20 -0.10 0.01 -0.03 -0.08 -0.03 0.08 15 1 0.09 -0.02 0.04 -0.08 -0.16 -0.03 -0.14 0.03 0.10 16 1 -0.15 -0.18 -0.12 -0.01 -0.20 -0.02 0.01 -0.22 0.09 17 6 0.04 0.06 0.05 0.02 0.01 0.06 -0.12 0.02 -0.03 18 1 -0.05 0.25 -0.02 0.03 -0.03 0.07 -0.21 0.02 0.12 19 1 0.03 0.00 0.05 -0.01 0.16 -0.01 -0.25 0.04 -0.21 20 1 0.20 0.10 0.17 -0.09 -0.02 0.18 -0.13 0.01 0.06 21 1 0.24 -0.34 0.07 -0.03 0.19 -0.02 0.02 0.29 -0.03 22 1 0.19 -0.06 -0.27 -0.09 0.00 0.12 -0.08 0.04 0.12 23 1 0.07 0.28 0.05 -0.12 -0.34 0.01 0.05 0.18 -0.02 24 1 0.10 0.06 -0.10 -0.17 0.08 0.26 0.17 -0.03 -0.06 25 8 -0.02 -0.02 -0.03 0.05 -0.02 0.04 -0.07 0.00 -0.01 26 1 -0.08 0.01 -0.08 -0.15 0.39 0.00 0.08 -0.21 -0.02 27 1 0.02 0.10 -0.03 -0.16 -0.05 0.26 0.16 0.03 -0.10 28 1 -0.02 0.00 -0.09 -0.07 -0.23 -0.02 -0.02 -0.28 0.01 29 1 0.02 -0.05 -0.06 -0.09 0.03 0.16 -0.09 0.03 0.15 16 17 18 A A A Frequencies -- 494.2185 512.1060 620.0357 Red. masses -- 2.8492 3.5182 3.1639 Frc consts -- 0.4100 0.5436 0.7166 IR Inten -- 0.9298 8.1061 0.2581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.10 0.10 0.03 0.07 -0.10 0.12 0.01 2 6 0.04 -0.07 0.05 0.13 0.11 -0.04 -0.01 0.03 0.02 3 6 0.00 -0.06 0.02 -0.01 0.11 0.01 0.08 0.00 0.21 4 6 -0.02 -0.06 -0.04 -0.12 0.12 0.04 -0.03 -0.03 0.01 5 6 0.05 0.13 -0.11 -0.07 0.03 -0.07 -0.12 -0.11 0.01 6 6 -0.01 0.13 0.01 0.00 -0.04 0.01 -0.12 0.00 -0.12 7 1 -0.02 0.04 0.01 0.01 -0.16 0.00 -0.14 0.00 -0.11 8 6 -0.03 -0.12 0.01 -0.02 0.00 0.00 0.11 0.00 -0.05 9 6 -0.12 -0.04 -0.05 -0.01 0.00 -0.01 0.11 0.08 0.04 10 1 -0.13 0.05 -0.05 -0.02 -0.01 -0.02 0.14 0.15 0.08 11 1 -0.07 0.07 -0.02 0.01 -0.02 -0.02 0.08 0.09 0.06 12 1 -0.27 -0.09 -0.12 0.02 0.00 0.01 0.02 0.05 0.04 13 6 0.08 -0.13 -0.02 0.00 0.02 0.01 0.04 -0.09 -0.01 14 1 0.18 -0.22 -0.04 0.00 0.00 0.02 -0.04 -0.03 0.02 15 1 0.18 -0.13 -0.05 0.01 0.04 0.02 -0.02 -0.09 0.00 16 1 0.07 0.03 -0.04 -0.01 0.02 0.00 0.04 -0.23 -0.02 17 6 0.02 0.03 0.07 -0.01 0.01 0.00 -0.04 0.01 -0.02 18 1 0.01 0.15 -0.06 0.03 -0.02 -0.02 -0.13 0.00 0.14 19 1 0.05 0.12 0.09 0.02 0.05 0.03 -0.19 0.06 -0.24 20 1 0.08 0.04 0.26 -0.03 0.01 0.00 -0.09 0.00 0.07 21 1 0.03 0.01 -0.11 -0.03 0.01 -0.04 -0.11 -0.05 0.02 22 1 0.17 0.21 -0.13 -0.13 -0.01 -0.13 -0.06 -0.08 0.08 23 1 -0.17 -0.15 -0.11 -0.28 -0.12 -0.02 0.06 0.28 0.03 24 1 0.02 -0.07 0.18 -0.30 0.28 0.24 -0.07 -0.04 -0.33 25 8 0.00 0.02 -0.01 0.00 -0.31 -0.01 0.10 -0.01 -0.05 26 1 0.18 -0.24 0.08 0.29 -0.14 -0.01 0.08 -0.33 0.01 27 1 0.00 -0.05 -0.22 0.30 0.31 -0.26 -0.05 0.07 -0.34 28 1 -0.01 0.11 0.11 0.06 0.05 0.05 -0.08 0.06 0.03 29 1 -0.12 0.22 0.06 0.17 -0.02 0.10 -0.05 0.10 0.07 19 20 21 A A A Frequencies -- 664.9116 747.4080 764.0838 Red. masses -- 2.9567 2.6364 1.7629 Frc consts -- 0.7702 0.8677 0.6064 IR Inten -- 2.1390 0.9673 1.8206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.11 0.12 0.11 0.03 -0.05 0.00 0.04 2 6 0.00 -0.03 0.02 0.10 0.14 -0.04 -0.07 0.09 0.03 3 6 0.07 0.00 0.20 -0.09 -0.05 -0.02 -0.04 0.07 -0.01 4 6 0.01 0.04 0.02 -0.01 -0.16 0.01 0.12 -0.06 -0.04 5 6 0.00 0.08 -0.09 0.00 -0.06 0.05 0.09 -0.07 0.01 6 6 -0.01 -0.01 -0.15 -0.01 0.03 -0.14 0.00 -0.05 -0.05 7 1 -0.09 0.00 -0.11 0.02 -0.03 -0.15 0.02 0.01 -0.06 8 6 -0.07 0.00 0.07 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 -0.07 -0.06 -0.04 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 10 1 -0.16 -0.16 -0.16 -0.05 -0.03 -0.04 -0.02 -0.02 -0.02 11 1 0.03 -0.04 -0.08 0.00 -0.02 -0.02 -0.02 -0.02 -0.01 12 1 0.02 -0.03 -0.07 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 13 6 -0.04 0.12 0.01 -0.02 0.05 0.01 0.00 0.03 0.00 14 1 0.00 0.12 -0.05 -0.03 0.07 -0.01 -0.02 0.05 0.00 15 1 0.03 0.05 -0.04 -0.01 0.04 0.00 -0.03 0.03 0.00 16 1 -0.06 0.26 -0.01 -0.03 0.07 -0.01 0.01 0.01 0.02 17 6 0.04 -0.05 0.14 0.02 -0.04 0.09 0.01 -0.01 0.04 18 1 0.06 -0.04 0.10 0.00 -0.04 0.12 0.00 -0.03 0.07 19 1 0.08 -0.12 0.21 -0.01 -0.01 0.04 0.00 0.01 0.02 20 1 0.08 -0.04 0.09 0.00 -0.05 0.13 0.00 -0.01 0.06 21 1 -0.06 0.37 -0.13 0.14 -0.05 0.12 -0.10 0.27 -0.11 22 1 -0.09 0.04 0.19 0.14 0.03 0.03 -0.02 -0.13 0.40 23 1 -0.16 0.15 -0.08 0.26 0.16 0.12 -0.05 -0.32 -0.11 24 1 0.01 0.04 0.04 0.16 -0.33 -0.34 0.01 0.05 0.20 25 8 0.09 0.00 -0.05 -0.11 -0.01 0.00 -0.05 0.02 0.00 26 1 -0.18 -0.15 -0.07 0.03 0.26 -0.05 0.23 -0.27 0.11 27 1 0.03 -0.02 0.08 0.08 0.10 0.06 0.07 0.28 -0.36 28 1 -0.08 -0.38 -0.11 -0.02 -0.24 0.01 0.16 0.18 0.12 29 1 -0.07 -0.01 0.18 0.11 0.18 0.42 0.06 -0.12 -0.20 22 23 24 A A A Frequencies -- 790.0303 842.4959 902.6766 Red. masses -- 2.2784 2.6188 2.0800 Frc consts -- 0.8378 1.0952 0.9986 IR Inten -- 12.3817 1.0931 3.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 -0.01 0.10 0.02 0.00 0.06 0.12 2 6 0.01 0.10 -0.07 -0.07 -0.03 -0.04 -0.07 0.03 -0.13 3 6 -0.03 -0.01 0.16 0.03 -0.01 0.01 0.01 -0.07 0.00 4 6 0.02 -0.10 -0.07 -0.07 0.03 -0.04 0.01 0.03 0.12 5 6 0.03 -0.03 -0.03 -0.02 -0.09 0.03 0.02 0.04 -0.11 6 6 0.05 0.00 0.17 0.16 0.00 0.10 0.03 -0.13 -0.01 7 1 -0.01 0.02 0.21 0.20 -0.01 0.07 0.06 -0.44 -0.02 8 6 -0.02 0.00 0.03 0.12 0.00 -0.08 -0.03 0.00 0.01 9 6 0.01 0.01 0.01 -0.09 -0.11 -0.08 0.00 0.02 0.01 10 1 0.02 0.01 0.03 0.04 0.08 0.09 -0.03 -0.06 -0.03 11 1 0.00 0.00 0.01 -0.25 -0.11 -0.02 0.04 -0.02 -0.02 12 1 0.02 0.01 0.02 -0.32 -0.19 -0.07 0.11 0.06 0.03 13 6 0.02 -0.05 0.00 -0.01 0.13 -0.02 0.01 -0.01 0.00 14 1 0.03 -0.05 -0.01 -0.14 0.20 0.08 -0.01 0.00 0.01 15 1 0.01 -0.06 -0.01 -0.18 0.26 0.08 0.00 -0.02 0.00 16 1 0.03 -0.03 0.02 0.03 -0.13 0.04 0.00 -0.03 -0.01 17 6 -0.02 0.04 -0.10 0.06 -0.03 0.07 -0.02 0.00 0.00 18 1 0.02 0.05 -0.19 0.00 -0.08 0.23 0.02 0.02 -0.08 19 1 0.05 -0.01 0.01 -0.04 0.01 -0.08 0.04 -0.04 0.08 20 1 0.01 0.05 -0.17 -0.01 -0.05 0.14 0.03 0.01 -0.04 21 1 -0.26 0.12 -0.20 -0.06 -0.05 0.01 0.04 0.29 -0.10 22 1 -0.02 -0.06 0.32 -0.18 -0.19 0.02 -0.19 -0.09 0.03 23 1 -0.27 -0.07 -0.23 -0.09 0.08 -0.05 -0.02 0.30 0.07 24 1 0.02 -0.08 0.11 -0.17 0.09 -0.14 0.24 -0.16 0.04 25 8 -0.03 0.00 -0.04 0.04 0.00 0.00 0.01 0.02 0.00 26 1 -0.29 0.09 -0.20 -0.10 -0.03 -0.06 -0.01 0.22 -0.08 27 1 0.03 0.08 0.14 -0.18 -0.12 -0.09 -0.35 -0.21 -0.14 28 1 -0.26 -0.13 -0.16 -0.07 0.08 0.00 0.05 0.24 0.12 29 1 0.05 0.08 0.31 -0.17 0.21 0.01 0.15 -0.07 -0.03 25 26 27 A A A Frequencies -- 929.9688 947.7525 950.4817 Red. masses -- 1.9684 1.7275 1.6082 Frc consts -- 1.0030 0.9142 0.8560 IR Inten -- 3.6544 0.7717 0.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.01 0.06 0.03 -0.01 0.07 0.05 -0.01 2 6 -0.06 -0.03 0.02 -0.06 0.00 0.00 -0.07 -0.02 0.02 3 6 0.02 0.02 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.02 4 6 -0.08 0.02 -0.04 0.10 0.01 0.00 0.04 0.02 0.00 5 6 0.04 -0.09 0.05 -0.08 0.04 -0.01 -0.04 -0.01 0.01 6 6 0.14 0.02 -0.05 -0.02 -0.05 0.02 0.03 -0.03 -0.02 7 1 0.17 0.06 -0.07 0.03 -0.15 -0.01 0.00 -0.09 0.00 8 6 -0.11 -0.01 0.02 -0.02 -0.08 -0.06 0.03 -0.01 0.09 9 6 0.05 0.07 0.03 0.10 0.02 0.02 -0.06 -0.03 0.03 10 1 0.08 -0.01 0.07 0.17 0.24 0.12 -0.22 -0.20 -0.18 11 1 -0.01 -0.04 0.01 0.04 0.16 0.10 0.15 0.03 -0.03 12 1 0.18 0.11 0.12 -0.16 -0.06 -0.04 0.07 0.03 -0.07 13 6 -0.03 -0.05 0.01 -0.08 0.06 -0.03 0.03 0.03 0.08 14 1 0.14 -0.17 -0.06 0.14 -0.20 0.02 -0.18 0.37 -0.07 15 1 0.11 -0.06 -0.03 -0.04 0.32 0.07 0.09 -0.38 -0.12 16 1 -0.03 0.22 0.02 0.00 0.20 0.10 -0.10 0.03 -0.14 17 6 -0.07 -0.02 0.02 0.00 -0.05 0.01 0.00 0.02 -0.10 18 1 0.04 0.14 -0.35 -0.03 0.10 -0.12 -0.07 0.07 -0.05 19 1 0.16 -0.08 0.35 0.03 0.03 0.05 -0.08 0.11 -0.22 20 1 0.14 0.03 0.00 0.07 -0.03 0.19 -0.06 0.01 0.02 21 1 0.10 0.12 0.07 -0.06 -0.23 0.01 0.03 -0.10 0.05 22 1 -0.07 -0.16 0.12 -0.01 0.08 -0.25 -0.04 -0.01 -0.15 23 1 -0.01 0.04 -0.01 0.12 -0.28 0.05 0.13 -0.19 0.07 24 1 -0.25 0.13 -0.21 0.10 0.03 0.27 -0.02 0.08 0.09 25 8 0.02 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 26 1 0.01 -0.14 0.03 -0.15 -0.20 -0.07 -0.09 -0.24 -0.03 27 1 -0.10 -0.04 -0.15 -0.05 0.04 -0.12 -0.09 0.01 -0.18 28 1 0.06 -0.16 0.03 -0.04 -0.13 -0.03 0.01 -0.20 -0.01 29 1 -0.17 0.21 0.05 0.03 0.08 0.19 -0.04 0.16 0.20 28 29 30 A A A Frequencies -- 957.5335 964.7511 993.5903 Red. masses -- 1.4797 1.3104 2.3173 Frc consts -- 0.7994 0.7186 1.3478 IR Inten -- 1.7099 0.4912 3.4333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.12 0.02 2 6 0.04 0.01 -0.01 0.00 0.01 0.00 0.11 -0.14 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.03 0.00 -0.03 4 6 -0.04 -0.01 0.01 0.03 0.00 0.00 0.10 0.14 0.02 5 6 0.04 0.00 -0.01 -0.03 0.02 0.00 0.03 -0.13 0.02 6 6 -0.01 0.02 0.01 -0.02 0.00 0.02 -0.09 0.00 -0.06 7 1 -0.01 0.06 0.01 -0.01 0.00 0.01 0.00 0.02 -0.11 8 6 0.02 -0.09 0.01 0.00 0.02 -0.05 -0.02 0.00 -0.02 9 6 0.05 -0.01 0.00 -0.03 0.07 -0.06 0.00 0.03 0.02 10 1 0.11 0.14 0.09 0.16 -0.10 0.15 -0.03 -0.06 -0.04 11 1 0.00 0.07 0.06 -0.31 -0.39 -0.14 0.05 -0.01 -0.02 12 1 -0.14 -0.07 -0.02 0.31 0.13 0.27 0.11 0.06 0.02 13 6 -0.04 0.08 0.07 0.06 0.00 0.01 0.00 -0.01 -0.01 14 1 -0.02 0.20 -0.12 -0.18 0.24 0.02 0.04 -0.05 -0.01 15 1 0.12 -0.18 -0.09 -0.07 -0.14 -0.02 0.02 0.01 0.00 16 1 -0.13 0.34 -0.06 0.01 -0.26 -0.08 0.00 0.04 0.01 17 6 0.00 -0.07 -0.07 -0.01 -0.07 0.04 0.04 -0.02 0.01 18 1 -0.13 0.26 -0.26 -0.03 0.17 -0.21 -0.04 0.00 0.13 19 1 -0.05 0.26 -0.18 0.08 0.06 0.15 -0.05 0.06 -0.13 20 1 0.07 -0.06 0.45 0.14 -0.03 0.30 -0.04 -0.04 0.13 21 1 -0.01 0.11 -0.04 -0.04 -0.11 0.00 -0.22 0.06 -0.14 22 1 0.02 -0.01 0.13 0.01 0.04 -0.10 -0.11 -0.22 0.24 23 1 -0.10 0.16 -0.05 0.03 -0.09 0.00 -0.23 -0.09 -0.14 24 1 0.00 -0.05 -0.08 0.05 -0.01 0.10 -0.02 0.27 0.29 25 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 26 1 0.10 0.17 0.04 -0.03 -0.02 -0.02 -0.16 0.19 -0.07 27 1 0.04 -0.02 0.09 0.02 0.02 0.02 -0.01 -0.31 0.31 28 1 0.02 0.14 0.02 -0.03 -0.01 -0.02 -0.19 0.04 -0.07 29 1 0.00 -0.08 -0.15 0.04 -0.03 0.03 -0.05 0.18 0.13 31 32 33 A A A Frequencies -- 1027.9314 1048.8923 1065.5989 Red. masses -- 1.7058 1.4257 1.5185 Frc consts -- 1.0619 0.9242 1.0159 IR Inten -- 0.5240 0.2206 1.8159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.07 0.00 0.01 0.00 -0.08 0.01 -0.04 2 6 0.07 0.00 0.07 0.00 -0.01 0.01 0.03 0.03 0.03 3 6 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.02 4 6 0.05 0.00 0.09 -0.03 0.01 -0.03 0.01 -0.04 0.02 5 6 -0.04 -0.04 -0.08 0.05 0.03 0.04 -0.04 0.00 -0.04 6 6 0.03 -0.01 -0.01 -0.03 -0.02 0.00 0.10 -0.01 0.03 7 1 -0.16 -0.02 0.08 -0.03 0.06 0.00 0.17 -0.08 0.00 8 6 0.03 -0.01 0.04 0.00 -0.06 0.00 -0.03 0.00 -0.02 9 6 0.03 -0.05 -0.02 0.00 -0.01 0.09 -0.05 0.05 0.07 10 1 0.08 0.13 0.06 -0.23 -0.14 -0.20 -0.22 -0.28 -0.17 11 1 -0.04 0.07 0.06 0.33 0.20 0.04 0.18 -0.02 -0.05 12 1 -0.24 -0.13 -0.06 0.08 0.06 -0.13 0.30 0.18 0.02 13 6 0.04 0.03 0.00 0.05 0.07 -0.07 -0.04 -0.02 -0.03 14 1 -0.12 0.16 0.04 -0.18 0.12 0.17 0.10 -0.19 0.01 15 1 -0.08 -0.01 0.01 -0.29 0.30 0.11 -0.01 0.15 0.04 16 1 0.02 -0.15 -0.03 0.13 -0.43 0.04 0.02 0.07 0.05 17 6 -0.09 0.02 -0.01 -0.04 -0.04 -0.02 0.06 -0.04 -0.01 18 1 0.07 0.03 -0.29 -0.02 0.13 -0.26 -0.07 0.03 0.12 19 1 0.13 -0.12 0.32 0.06 0.03 0.11 -0.09 0.13 -0.23 20 1 0.09 0.07 -0.22 0.10 -0.01 0.12 -0.04 -0.07 0.24 21 1 -0.04 0.07 -0.08 0.03 -0.01 0.03 0.00 -0.02 -0.01 22 1 -0.24 -0.17 -0.06 0.14 0.09 0.08 -0.18 -0.09 -0.14 23 1 0.15 -0.01 0.14 -0.13 0.08 -0.09 0.13 -0.05 0.09 24 1 0.18 -0.10 0.10 -0.06 0.03 -0.04 0.11 -0.13 0.01 25 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.17 0.08 0.13 0.05 0.02 0.03 0.08 0.06 0.05 27 1 0.17 0.08 0.11 -0.05 -0.05 -0.03 0.19 0.15 0.10 28 1 -0.07 -0.03 -0.06 0.02 -0.03 0.01 -0.09 0.09 -0.06 29 1 -0.28 0.20 -0.10 0.03 0.00 0.04 -0.28 0.14 -0.20 34 35 36 A A A Frequencies -- 1098.7778 1113.9042 1154.0986 Red. masses -- 1.2704 1.8620 1.6821 Frc consts -- 0.9037 1.3612 1.3200 IR Inten -- 8.2869 2.5307 4.6856 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 -0.03 0.06 0.03 -0.06 0.08 2 6 -0.02 0.04 0.03 0.04 0.02 -0.09 -0.01 -0.02 -0.05 3 6 0.01 -0.08 -0.04 -0.01 -0.04 0.11 0.00 0.04 0.02 4 6 0.00 0.03 0.04 0.05 0.01 -0.08 0.01 -0.01 0.03 5 6 -0.02 -0.04 -0.01 -0.08 0.01 0.09 -0.02 -0.06 -0.08 6 6 0.01 0.05 0.02 0.08 0.03 -0.08 0.01 0.16 -0.01 7 1 -0.07 0.47 0.06 0.31 0.15 -0.20 -0.05 0.30 0.02 8 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.05 0.01 9 6 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.01 -0.03 0.03 10 1 -0.02 -0.03 -0.01 -0.07 -0.01 -0.06 -0.10 0.01 -0.07 11 1 0.00 -0.03 -0.02 0.11 0.10 0.04 0.09 0.09 0.04 12 1 0.06 0.03 0.02 -0.05 -0.02 -0.08 -0.06 -0.02 -0.09 13 6 -0.01 0.00 -0.01 0.02 0.00 0.04 0.02 -0.01 -0.03 14 1 0.04 -0.07 0.01 -0.05 0.13 -0.04 0.01 -0.05 0.03 15 1 0.00 0.06 0.01 0.04 -0.15 -0.04 -0.04 0.05 0.02 16 1 0.01 0.03 0.02 -0.05 0.03 -0.07 0.04 -0.08 0.00 17 6 0.01 0.00 -0.01 -0.04 0.02 0.03 -0.01 -0.04 -0.01 18 1 -0.01 -0.01 0.04 0.06 -0.04 -0.07 -0.04 0.11 -0.14 19 1 -0.03 0.04 -0.07 0.07 -0.09 0.20 0.03 0.05 0.05 20 1 -0.01 -0.01 0.04 0.04 0.04 -0.13 0.06 -0.02 0.14 21 1 -0.24 -0.11 -0.14 -0.11 -0.33 0.07 0.04 0.16 -0.05 22 1 -0.22 -0.17 -0.06 -0.08 0.00 -0.28 -0.28 -0.22 -0.05 23 1 -0.24 0.20 -0.10 -0.15 -0.15 -0.17 0.38 -0.21 0.25 24 1 0.22 -0.13 0.15 0.06 0.03 0.23 -0.10 0.06 -0.09 25 8 0.01 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 26 1 0.28 0.04 0.16 0.10 0.29 -0.02 -0.29 -0.11 -0.18 27 1 -0.17 -0.02 -0.24 -0.05 -0.08 0.09 0.02 -0.03 0.08 28 1 0.23 -0.24 0.08 0.16 0.12 0.14 0.03 0.13 0.06 29 1 0.15 -0.07 0.14 -0.06 -0.07 -0.24 0.27 -0.23 0.05 37 38 39 A A A Frequencies -- 1158.1166 1206.3502 1243.9842 Red. masses -- 1.6278 1.5306 1.9625 Frc consts -- 1.2864 1.3124 1.7893 IR Inten -- 9.3861 4.5282 7.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.04 -0.01 0.00 -0.01 -0.02 0.00 0.02 2 6 -0.07 -0.04 -0.06 0.03 -0.01 -0.04 0.00 0.01 0.03 3 6 0.00 0.08 -0.01 -0.01 0.00 0.08 0.00 -0.02 -0.06 4 6 0.05 -0.04 0.08 0.03 0.01 -0.04 0.01 0.00 0.02 5 6 -0.06 -0.05 -0.04 -0.01 0.01 0.00 -0.02 0.00 0.03 6 6 -0.01 0.09 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.04 7 1 0.00 -0.26 0.00 -0.36 0.01 0.18 -0.11 -0.06 0.02 8 6 0.00 0.02 0.00 0.09 -0.01 0.12 0.23 0.04 -0.01 9 6 0.00 0.00 0.01 -0.03 0.02 -0.04 -0.08 0.00 0.02 10 1 -0.02 -0.03 -0.02 0.02 -0.10 0.02 -0.17 -0.20 -0.11 11 1 0.02 0.01 0.00 -0.14 -0.16 -0.07 0.05 -0.12 -0.08 12 1 -0.01 0.00 -0.01 0.05 0.02 0.10 0.09 0.06 -0.06 13 6 0.01 0.00 -0.01 -0.05 0.00 -0.05 -0.09 -0.02 0.00 14 1 -0.01 0.00 0.01 0.08 -0.19 0.04 0.15 -0.16 -0.11 15 1 -0.01 0.01 0.00 -0.01 0.21 0.05 0.18 0.12 0.01 16 1 0.02 -0.05 0.02 0.05 0.06 0.12 -0.03 0.28 0.10 17 6 0.00 -0.01 0.00 -0.01 0.00 -0.04 -0.08 -0.01 0.01 18 1 -0.01 0.02 -0.02 -0.02 0.05 -0.09 0.05 0.05 -0.28 19 1 0.00 0.03 0.00 -0.01 0.08 -0.06 0.10 -0.03 0.24 20 1 0.02 0.00 0.04 0.01 0.00 -0.02 0.18 0.06 -0.05 21 1 -0.32 -0.18 -0.19 0.17 0.07 0.10 -0.15 -0.15 -0.04 22 1 0.36 0.23 0.25 0.06 0.05 -0.02 0.11 0.08 0.03 23 1 -0.13 0.17 -0.04 0.19 -0.21 0.07 -0.22 0.16 -0.12 24 1 -0.07 0.04 -0.08 -0.21 0.20 -0.03 0.04 -0.03 0.03 25 8 0.01 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 0.01 26 1 0.09 0.11 0.03 0.28 0.27 0.11 -0.21 -0.17 -0.09 27 1 0.08 0.06 0.05 -0.25 -0.24 -0.06 0.12 0.11 0.04 28 1 0.26 -0.18 0.13 0.21 -0.13 0.11 -0.21 0.18 -0.09 29 1 -0.37 0.23 -0.22 -0.06 0.04 -0.05 0.15 -0.11 0.06 40 41 42 A A A Frequencies -- 1251.0309 1263.7623 1267.6823 Red. masses -- 2.2368 1.6690 1.8531 Frc consts -- 2.0626 1.5705 1.7546 IR Inten -- 6.2018 6.4998 10.5187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 0.01 0.08 0.02 0.00 0.01 2 6 -0.04 0.04 0.01 -0.05 0.00 -0.05 0.02 -0.02 0.01 3 6 0.00 -0.18 0.01 0.00 -0.07 -0.02 0.00 0.15 -0.01 4 6 0.04 0.05 -0.01 -0.01 0.01 -0.02 -0.06 -0.01 -0.05 5 6 -0.01 -0.01 0.03 0.01 -0.01 0.05 0.00 -0.01 0.05 6 6 -0.01 0.01 0.01 -0.01 0.02 -0.06 -0.01 -0.05 -0.03 7 1 0.03 -0.40 -0.01 -0.11 0.03 0.00 -0.02 0.05 -0.02 8 6 -0.03 0.22 0.02 -0.01 -0.08 0.14 -0.01 0.15 0.08 9 6 0.02 -0.07 0.00 0.01 0.03 -0.05 0.01 -0.04 -0.02 10 1 -0.06 0.13 -0.07 0.11 -0.02 0.08 -0.01 0.07 -0.03 11 1 -0.02 0.11 0.08 -0.14 -0.09 -0.03 -0.08 0.03 0.04 12 1 -0.21 -0.12 -0.13 0.00 -0.01 0.14 -0.16 -0.09 -0.05 13 6 0.02 -0.05 -0.02 0.01 0.02 -0.05 0.00 -0.03 -0.03 14 1 0.08 -0.14 0.00 -0.05 -0.03 0.10 0.05 -0.14 0.03 15 1 0.05 -0.07 -0.03 -0.11 0.16 0.05 0.02 0.01 -0.01 16 1 0.04 -0.13 0.02 0.06 -0.05 0.06 0.06 -0.09 0.06 17 6 0.00 -0.08 -0.01 0.02 0.02 -0.03 0.00 -0.05 -0.02 18 1 -0.11 0.15 -0.08 -0.02 0.03 0.00 -0.09 0.13 -0.07 19 1 0.03 0.18 0.00 -0.05 0.01 -0.13 0.02 0.14 -0.03 20 1 0.07 -0.06 0.26 -0.08 0.00 -0.06 0.04 -0.04 0.17 21 1 0.13 0.09 0.11 0.11 0.03 0.11 0.05 -0.03 0.09 22 1 -0.05 -0.03 -0.07 -0.19 -0.13 -0.13 0.00 -0.01 -0.02 23 1 -0.13 0.02 -0.10 -0.20 0.09 -0.13 -0.09 0.02 -0.07 24 1 -0.24 0.26 -0.03 0.11 -0.06 0.09 0.54 -0.44 0.27 25 8 0.00 0.03 0.00 0.04 0.01 0.00 0.02 -0.03 0.00 26 1 0.23 0.09 0.13 -0.24 -0.11 -0.15 -0.15 -0.08 -0.08 27 1 0.22 0.26 0.01 0.48 0.38 0.24 -0.21 -0.20 -0.08 28 1 -0.05 -0.01 -0.08 0.09 0.03 0.11 0.03 -0.03 0.02 29 1 0.01 0.01 0.07 -0.12 0.07 -0.10 -0.16 0.11 -0.09 43 44 45 A A A Frequencies -- 1312.5532 1345.9041 1350.3530 Red. masses -- 1.9977 1.4992 1.3552 Frc consts -- 2.0278 1.6000 1.4559 IR Inten -- 0.7241 0.7241 5.5542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.02 0.03 -0.04 -0.03 0.03 -0.02 0.01 2 6 0.08 0.04 0.07 -0.04 -0.01 0.01 0.01 0.00 0.01 3 6 0.00 0.01 -0.05 0.00 0.03 0.02 0.00 0.05 -0.02 4 6 0.07 -0.04 0.07 -0.02 0.03 -0.04 0.10 -0.06 0.02 5 6 -0.07 0.01 -0.01 -0.02 -0.06 0.02 -0.08 -0.01 0.00 6 6 0.12 0.01 -0.06 -0.02 0.15 -0.01 0.01 0.02 0.02 7 1 0.20 -0.06 -0.10 0.24 -0.52 -0.13 -0.32 0.05 0.18 8 6 -0.07 0.00 0.14 0.02 -0.07 0.04 -0.02 -0.01 -0.06 9 6 0.02 0.00 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.02 10 1 0.08 0.05 0.05 0.04 -0.02 0.05 -0.02 0.02 -0.01 11 1 -0.13 0.01 0.03 0.01 0.01 -0.02 0.05 0.02 0.00 12 1 -0.07 -0.05 0.10 0.06 0.02 0.07 0.04 0.03 -0.03 13 6 0.02 0.00 -0.04 0.01 0.00 -0.02 0.01 0.00 0.01 14 1 -0.07 -0.03 0.12 -0.07 0.04 0.04 -0.01 0.05 -0.03 15 1 -0.10 0.08 0.03 -0.05 0.09 0.03 -0.01 -0.01 0.01 16 1 0.08 -0.09 0.06 0.03 0.05 0.02 -0.03 0.03 -0.05 17 6 0.03 0.00 -0.03 -0.01 0.01 0.01 0.00 0.01 0.00 18 1 -0.07 0.09 0.01 0.03 0.00 -0.06 0.01 -0.06 0.07 19 1 -0.04 0.05 -0.12 -0.04 0.03 -0.05 0.03 -0.04 0.05 20 1 -0.09 -0.03 0.02 0.01 0.02 -0.12 0.01 0.00 0.07 21 1 -0.20 -0.20 -0.08 0.13 0.08 0.11 0.51 0.24 0.34 22 1 0.18 0.17 0.00 -0.04 -0.08 0.03 -0.11 -0.04 -0.14 23 1 -0.20 0.15 -0.10 -0.01 -0.06 -0.02 -0.42 0.14 -0.29 24 1 -0.22 0.16 -0.16 0.23 -0.15 0.16 -0.04 0.03 -0.09 25 8 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 26 1 -0.22 -0.17 -0.09 0.32 0.09 0.19 -0.02 -0.01 -0.01 27 1 -0.25 -0.19 -0.16 -0.11 -0.06 -0.04 -0.10 -0.08 -0.07 28 1 -0.17 0.17 -0.09 -0.34 0.12 -0.24 -0.07 0.07 -0.04 29 1 0.25 -0.23 0.04 0.17 -0.12 0.09 -0.07 0.04 -0.02 46 47 48 A A A Frequencies -- 1359.2022 1379.9027 1386.0180 Red. masses -- 1.6122 1.5360 1.5424 Frc consts -- 1.7548 1.7232 1.7458 IR Inten -- 11.7435 8.0325 2.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 0.11 -0.09 0.06 -0.05 0.03 0.00 2 6 -0.11 -0.10 -0.03 0.02 0.09 0.02 -0.02 -0.02 -0.01 3 6 0.00 0.08 0.02 0.01 -0.09 0.00 -0.01 -0.05 0.00 4 6 0.03 -0.06 0.02 -0.02 0.05 -0.01 -0.04 0.09 -0.02 5 6 -0.02 0.04 -0.02 -0.01 -0.03 -0.02 -0.11 -0.09 -0.04 6 6 0.01 -0.10 -0.02 -0.02 -0.02 -0.02 0.10 -0.01 -0.01 7 1 0.17 0.50 -0.11 0.02 0.33 -0.04 -0.15 0.16 0.12 8 6 0.00 0.03 0.04 0.00 -0.01 0.01 -0.03 -0.01 -0.01 9 6 0.00 -0.01 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 10 1 0.02 0.03 0.02 -0.02 -0.12 -0.05 0.00 0.04 0.00 11 1 -0.04 0.01 0.01 -0.05 -0.10 -0.02 0.01 0.03 0.01 12 1 -0.02 -0.02 0.01 -0.12 -0.03 -0.01 0.04 0.01 0.00 13 6 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 14 1 0.00 -0.03 0.02 0.02 -0.02 0.01 0.04 -0.04 0.01 15 1 -0.01 0.02 0.00 0.00 -0.02 -0.02 0.02 -0.08 -0.04 16 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.10 0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 18 1 -0.01 0.02 -0.02 0.01 0.03 -0.03 -0.02 -0.06 0.10 19 1 -0.02 0.07 -0.03 -0.02 -0.02 -0.03 0.05 -0.07 0.07 20 1 0.02 0.00 -0.03 -0.03 -0.01 -0.04 -0.03 -0.01 0.12 21 1 -0.02 -0.03 -0.03 0.01 0.09 -0.02 0.20 0.14 0.13 22 1 0.01 0.06 -0.06 0.15 0.08 0.07 0.54 0.33 0.29 23 1 -0.04 0.07 -0.03 0.11 -0.03 0.07 0.08 -0.09 0.06 24 1 -0.10 0.03 -0.10 -0.02 0.06 0.07 0.25 -0.10 0.21 25 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 26 1 0.39 0.22 0.23 -0.02 -0.06 -0.01 0.02 0.04 0.01 27 1 0.20 0.12 0.17 -0.20 -0.05 -0.17 0.16 0.11 0.08 28 1 -0.38 0.16 -0.20 -0.45 0.30 -0.25 0.05 0.07 0.04 29 1 0.18 -0.03 0.15 -0.42 0.24 -0.24 0.20 -0.12 0.14 49 50 51 A A A Frequencies -- 1399.7780 1404.5944 1408.7322 Red. masses -- 1.2651 1.2707 1.3323 Frc consts -- 1.4605 1.4771 1.5578 IR Inten -- 10.0586 7.1361 3.6012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 2 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 3 6 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.02 0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.01 5 6 -0.05 -0.03 -0.05 0.00 0.00 -0.01 -0.02 -0.01 -0.03 6 6 -0.04 -0.02 0.05 -0.03 0.02 0.02 -0.07 -0.02 0.04 7 1 0.39 0.15 -0.17 0.22 -0.03 -0.11 0.46 0.14 -0.23 8 6 0.02 0.01 0.00 0.02 -0.03 0.01 0.05 0.00 0.05 9 6 0.01 0.01 0.01 0.04 0.05 0.02 -0.08 -0.05 -0.05 10 1 -0.03 -0.06 -0.03 -0.09 -0.21 -0.14 0.20 0.14 0.29 11 1 -0.03 -0.08 -0.02 -0.13 -0.24 -0.04 0.25 0.28 -0.02 12 1 -0.08 -0.02 -0.04 -0.25 -0.05 -0.06 0.30 0.06 0.17 13 6 0.00 -0.03 0.00 -0.04 0.11 0.00 -0.02 0.01 -0.01 14 1 -0.06 0.08 -0.04 0.31 -0.34 0.09 0.03 -0.06 0.02 15 1 0.00 0.10 0.06 0.14 -0.37 -0.23 0.08 0.00 -0.04 16 1 -0.01 0.12 -0.01 0.03 -0.46 0.08 0.05 -0.05 0.09 17 6 0.01 -0.03 0.09 -0.01 0.01 -0.01 -0.03 0.02 -0.06 18 1 0.06 0.23 -0.33 0.03 -0.06 0.01 -0.03 -0.14 0.14 19 1 -0.21 0.16 -0.28 0.01 -0.05 0.02 0.14 -0.06 0.19 20 1 -0.02 -0.02 -0.41 0.02 0.02 0.04 0.08 0.03 0.22 21 1 0.25 0.18 0.13 0.07 0.08 0.03 0.14 0.13 0.06 22 1 0.11 0.08 0.07 -0.06 -0.04 -0.05 0.02 0.02 0.00 23 1 -0.03 0.07 -0.03 -0.06 0.03 -0.04 -0.04 -0.02 -0.02 24 1 -0.02 0.04 0.08 -0.02 0.00 -0.02 -0.02 0.02 -0.05 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.09 -0.04 -0.05 0.01 -0.01 0.00 -0.06 -0.03 -0.04 27 1 0.01 0.00 0.01 0.00 -0.02 0.02 -0.03 -0.02 -0.03 28 1 0.20 -0.14 0.11 0.08 -0.03 0.03 0.08 -0.09 0.04 29 1 0.00 0.00 0.01 0.05 -0.03 0.06 -0.11 0.07 -0.07 52 53 54 A A A Frequencies -- 1437.9693 1470.1030 1477.8862 Red. masses -- 1.2371 1.1027 1.0756 Frc consts -- 1.5072 1.4042 1.3842 IR Inten -- 13.7317 10.0441 8.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 -0.05 0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 6 0.00 -0.01 -0.01 0.00 -0.06 -0.05 0.00 0.02 0.01 5 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 7 1 -0.25 -0.04 0.12 0.03 -0.02 -0.01 0.01 -0.01 -0.01 8 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.00 9 6 -0.06 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.12 0.23 0.20 -0.02 0.03 -0.02 0.05 -0.04 0.06 11 1 0.20 0.28 0.02 -0.03 -0.03 0.00 0.08 -0.07 -0.06 12 1 0.33 0.07 0.09 0.01 0.01 -0.04 -0.05 0.00 -0.06 13 6 -0.02 0.07 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 14 1 0.21 -0.20 0.02 -0.05 0.01 0.04 0.04 0.03 -0.09 15 1 0.07 -0.24 -0.14 0.00 0.00 0.00 0.06 0.05 0.01 16 1 -0.01 -0.29 0.01 0.03 0.05 0.04 -0.01 -0.07 -0.01 17 6 0.02 -0.02 0.07 0.00 0.02 -0.01 0.02 -0.02 -0.01 18 1 0.04 0.18 -0.21 0.02 -0.01 -0.01 -0.22 0.23 0.11 19 1 -0.17 0.11 -0.22 0.01 -0.19 0.03 0.14 0.09 0.16 20 1 -0.05 -0.03 -0.30 -0.12 -0.03 0.15 -0.19 -0.06 -0.17 21 1 -0.08 -0.05 -0.03 0.06 -0.03 0.03 -0.02 0.02 -0.01 22 1 -0.02 -0.02 -0.03 -0.04 -0.03 0.05 0.00 0.00 -0.02 23 1 0.04 0.10 0.01 0.27 0.53 0.07 -0.09 -0.20 -0.02 24 1 -0.03 0.03 0.10 -0.19 0.18 0.55 0.07 -0.07 -0.20 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 1 -0.01 0.01 0.00 -0.14 0.24 -0.01 -0.25 0.46 -0.02 27 1 0.00 0.00 -0.02 0.06 0.09 -0.26 0.12 0.17 -0.49 28 1 -0.11 -0.01 -0.04 0.00 -0.01 0.00 -0.09 -0.13 -0.02 29 1 0.00 -0.01 -0.08 0.01 -0.01 0.00 0.05 -0.06 -0.13 55 56 57 A A A Frequencies -- 1487.4995 1489.8846 1492.5702 Red. masses -- 1.0595 1.0545 1.0619 Frc consts -- 1.3813 1.3792 1.3938 IR Inten -- 3.6621 0.7101 1.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.01 0.02 0.02 0.00 -0.04 -0.03 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.01 5 6 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 8 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 9 6 0.00 -0.01 0.03 0.03 -0.02 -0.01 -0.01 -0.01 0.02 10 1 -0.03 0.26 0.00 -0.24 0.12 -0.30 0.01 0.25 0.05 11 1 -0.03 -0.22 -0.06 -0.38 0.20 0.24 0.02 -0.19 -0.07 12 1 0.12 0.10 -0.32 0.16 0.00 0.21 0.13 0.09 -0.29 13 6 0.01 0.01 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 -0.02 14 1 -0.18 -0.14 0.42 -0.09 0.16 -0.12 -0.15 0.10 0.03 15 1 -0.16 -0.27 -0.11 0.37 0.10 -0.04 0.28 0.02 -0.06 16 1 0.11 0.26 0.16 0.14 -0.12 0.25 0.16 -0.04 0.28 17 6 0.00 0.00 0.00 0.00 0.02 0.01 0.02 0.01 0.01 18 1 0.03 -0.03 -0.01 0.10 -0.04 -0.11 -0.03 0.16 -0.11 19 1 -0.01 0.00 -0.01 -0.06 -0.17 -0.06 -0.01 -0.24 0.00 20 1 0.03 0.01 0.01 -0.06 -0.01 0.10 -0.31 -0.08 0.03 21 1 0.15 -0.26 0.08 0.03 -0.02 0.01 -0.07 0.08 -0.04 22 1 -0.10 -0.04 0.28 -0.03 -0.01 0.03 0.02 0.01 -0.11 23 1 -0.04 -0.08 -0.01 -0.03 -0.08 -0.01 -0.04 -0.08 -0.01 24 1 0.03 -0.02 -0.08 0.02 -0.02 -0.07 0.02 -0.03 -0.08 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 -0.01 0.02 0.00 0.04 0.00 0.02 27 1 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 28 1 -0.12 -0.20 -0.02 -0.13 -0.23 -0.02 0.19 0.36 0.03 29 1 0.04 -0.05 -0.21 0.06 -0.07 -0.24 -0.14 0.13 0.34 58 59 60 A A A Frequencies -- 1502.2401 1509.0247 1520.3659 Red. masses -- 1.0672 1.0657 1.0581 Frc consts -- 1.4189 1.4298 1.4410 IR Inten -- 7.7502 15.2027 13.9335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.02 0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 7 1 -0.01 -0.01 0.01 0.07 -0.01 -0.03 -0.05 0.00 0.03 8 6 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.03 -0.02 -0.01 9 6 -0.01 0.01 0.02 0.00 -0.02 0.02 0.01 0.01 0.01 10 1 0.10 0.00 0.14 -0.13 0.39 -0.11 0.00 0.04 0.00 11 1 0.18 -0.20 -0.15 -0.21 -0.18 0.03 -0.01 -0.06 -0.01 12 1 -0.09 0.02 -0.23 0.24 0.13 -0.28 0.00 0.02 -0.07 13 6 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 14 1 0.03 0.13 -0.21 0.15 -0.08 -0.07 -0.21 0.12 0.10 15 1 0.21 0.15 0.03 -0.24 0.05 0.08 0.26 -0.03 -0.08 16 1 0.02 -0.15 0.04 -0.16 -0.01 -0.26 0.19 0.01 0.32 17 6 0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.03 -0.03 0.00 18 1 -0.19 0.19 0.11 0.05 -0.08 -0.01 -0.07 -0.15 0.26 19 1 0.12 -0.02 0.15 -0.01 -0.01 -0.02 0.06 0.49 0.04 20 1 -0.23 -0.07 -0.04 0.06 0.02 0.05 0.43 0.11 -0.21 21 1 0.01 0.02 0.01 -0.17 0.37 -0.10 -0.09 0.18 -0.05 22 1 0.00 0.00 -0.01 0.17 0.07 -0.36 0.07 0.03 -0.19 23 1 0.05 0.13 0.01 0.00 0.01 0.00 0.06 0.11 0.02 24 1 -0.04 0.04 0.12 0.00 0.00 0.00 -0.04 0.03 0.10 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.17 -0.28 0.02 -0.02 0.02 -0.01 -0.05 0.01 -0.02 27 1 -0.07 -0.10 0.29 0.00 0.01 -0.03 0.01 0.01 -0.03 28 1 -0.16 -0.31 -0.03 -0.05 -0.12 -0.01 0.01 0.02 0.01 29 1 0.12 -0.11 -0.30 0.02 -0.03 -0.12 -0.01 0.01 0.02 61 62 63 A A A Frequencies -- 1522.1586 1531.0852 1839.2343 Red. masses -- 1.0657 1.0666 11.2119 Frc consts -- 1.4548 1.4731 22.3461 IR Inten -- 9.4385 8.2335 280.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.05 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.01 0.01 4 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.05 0.01 0.00 5 6 0.00 -0.02 0.03 0.00 -0.02 0.02 -0.02 0.00 -0.01 6 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.06 -0.01 0.04 0.00 0.00 0.01 0.02 0.00 -0.01 8 6 -0.02 0.03 -0.01 0.03 0.00 -0.04 0.00 0.00 0.00 9 6 -0.02 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.17 -0.21 0.20 -0.06 -0.16 -0.10 0.00 0.00 0.00 11 1 0.28 -0.05 -0.14 -0.07 0.20 0.10 0.00 0.00 0.00 12 1 -0.21 -0.06 -0.02 -0.03 -0.06 0.26 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 14 1 -0.13 0.03 0.11 -0.15 -0.12 0.35 0.00 0.00 0.00 15 1 0.06 -0.04 -0.03 -0.17 -0.24 -0.08 0.00 0.00 0.00 16 1 0.09 0.07 0.14 0.06 0.26 0.09 0.00 0.00 0.00 17 6 -0.01 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.19 -0.25 -0.21 0.27 0.06 -0.01 0.00 0.01 19 1 -0.20 -0.25 -0.22 0.13 -0.07 0.18 0.01 0.00 0.01 20 1 0.06 0.03 0.23 -0.30 -0.09 -0.09 0.00 0.00 0.00 21 1 -0.13 0.23 -0.07 -0.11 0.27 -0.07 0.05 -0.01 0.03 22 1 0.11 0.05 -0.25 0.12 0.05 -0.27 0.00 0.02 0.04 23 1 -0.03 -0.07 -0.01 0.01 0.04 0.00 -0.08 0.05 -0.04 24 1 0.02 -0.03 -0.06 -0.01 0.00 0.03 0.21 -0.15 0.01 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.01 -0.01 26 1 -0.04 0.09 0.00 0.07 -0.09 0.01 -0.08 -0.05 -0.04 27 1 0.03 0.03 -0.08 -0.02 -0.04 0.10 0.20 0.16 0.01 28 1 -0.10 -0.18 -0.02 0.00 -0.07 0.01 0.04 0.01 0.02 29 1 0.09 -0.07 -0.17 0.02 -0.01 -0.04 0.00 -0.02 0.03 64 65 66 A A A Frequencies -- 3019.4073 3034.2745 3041.1972 Red. masses -- 1.0826 1.0353 1.0388 Frc consts -- 5.8150 5.6159 5.6607 IR Inten -- 11.0080 18.3545 11.4440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 -0.04 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.43 0.00 0.85 0.00 0.00 0.00 0.01 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 10 1 0.00 0.00 0.01 -0.09 0.00 0.08 0.40 0.02 -0.35 11 1 -0.02 0.02 -0.04 -0.03 0.04 -0.09 0.14 -0.17 0.38 12 1 0.01 -0.01 0.00 0.04 -0.10 -0.02 -0.18 0.49 0.08 13 6 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 -0.37 -0.33 -0.27 -0.06 -0.06 -0.04 15 1 0.00 0.01 -0.02 0.11 -0.23 0.55 0.02 -0.04 0.09 16 1 -0.01 0.00 0.01 0.43 0.03 -0.26 0.07 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.01 0.01 0.01 0.03 0.02 0.02 0.12 0.08 0.06 19 1 -0.03 0.00 0.02 -0.05 0.01 0.03 -0.20 0.02 0.13 20 1 0.00 -0.02 0.00 0.01 -0.05 0.00 0.05 -0.17 -0.01 21 1 0.12 -0.01 -0.20 0.03 0.00 -0.05 -0.09 0.01 0.14 22 1 -0.04 0.05 0.00 -0.03 0.04 0.00 0.02 -0.02 0.00 23 1 -0.01 0.00 0.03 0.01 0.00 -0.02 0.06 -0.01 -0.10 24 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 28 1 0.06 -0.01 -0.12 -0.01 0.00 0.01 0.06 -0.01 -0.13 29 1 -0.05 -0.06 0.01 0.02 0.02 0.00 -0.12 -0.16 0.03 67 68 69 A A A Frequencies -- 3042.5540 3048.1747 3055.7166 Red. masses -- 1.0683 1.0433 1.0598 Frc consts -- 5.8265 5.7112 5.8303 IR Inten -- 22.2165 7.2605 30.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.02 0.01 0.05 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.03 0.01 -0.06 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 7 1 0.08 0.00 0.16 0.02 0.00 0.04 -0.10 0.00 -0.19 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 10 1 -0.14 -0.01 0.12 0.08 0.00 -0.07 -0.15 -0.01 0.13 11 1 -0.05 0.06 -0.14 0.03 -0.03 0.08 -0.05 0.06 -0.13 12 1 0.06 -0.17 -0.03 -0.04 0.12 0.02 0.05 -0.11 -0.02 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 -0.06 -0.05 -0.04 0.03 0.03 0.02 15 1 0.00 0.00 -0.01 0.02 -0.04 0.09 -0.01 0.02 -0.04 16 1 -0.01 0.00 0.00 0.06 0.00 -0.04 -0.02 0.00 0.01 17 6 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.00 0.00 -0.01 18 1 0.07 0.04 0.04 -0.29 -0.20 -0.16 0.08 0.05 0.04 19 1 -0.08 0.01 0.06 0.51 -0.06 -0.35 -0.14 0.01 0.09 20 1 0.02 -0.07 0.00 -0.12 0.44 0.02 0.03 -0.12 -0.01 21 1 -0.43 0.03 0.72 -0.11 0.01 0.18 0.11 -0.01 -0.17 22 1 0.11 -0.16 -0.01 0.03 -0.05 0.00 -0.02 0.03 0.00 23 1 0.14 -0.02 -0.25 -0.07 0.01 0.13 -0.02 0.00 0.03 24 1 -0.04 -0.05 0.01 0.05 0.06 -0.01 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.01 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 28 1 0.05 -0.01 -0.11 0.11 -0.02 -0.21 0.27 -0.05 -0.54 29 1 -0.03 -0.04 0.01 -0.14 -0.19 0.04 -0.37 -0.50 0.09 70 71 72 A A A Frequencies -- 3061.3829 3080.4005 3091.1098 Red. masses -- 1.0609 1.0673 1.0949 Frc consts -- 5.8581 5.9670 6.1640 IR Inten -- 18.9911 8.7180 19.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.03 0.05 0.04 -0.05 2 6 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.03 0.00 -0.03 -0.07 -0.01 0.06 11 1 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.03 -0.07 12 1 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.08 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 15 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.02 17 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.18 0.02 0.13 -0.08 0.01 0.05 -0.05 0.00 0.03 20 1 0.04 -0.13 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 21 1 -0.12 0.01 0.20 0.01 0.00 -0.01 -0.01 0.00 0.02 22 1 0.07 -0.11 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 23 1 -0.39 0.05 0.70 -0.02 0.00 0.04 -0.01 0.00 0.02 24 1 0.27 0.34 -0.05 0.01 0.01 0.00 0.01 0.01 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.01 -0.06 -0.29 -0.08 0.64 -0.10 -0.03 0.23 27 1 -0.02 0.03 0.01 0.35 -0.41 -0.10 0.25 -0.29 -0.07 28 1 0.00 0.00 0.01 0.13 -0.03 -0.28 -0.26 0.07 0.55 29 1 0.02 0.02 0.00 0.16 0.23 -0.04 -0.35 -0.49 0.07 73 74 75 A A A Frequencies -- 3107.3049 3108.4018 3109.2843 Red. masses -- 1.1023 1.0998 1.1010 Frc consts -- 6.2705 6.2611 6.2715 IR Inten -- 15.7945 5.9189 6.5075 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.01 -0.04 0.03 0.03 0.02 -0.01 -0.02 10 1 0.09 0.01 -0.07 0.34 0.03 -0.29 -0.20 -0.01 0.17 11 1 -0.03 0.04 -0.08 -0.03 0.03 -0.05 0.03 -0.03 0.06 12 1 0.01 -0.04 0.00 0.14 -0.40 -0.06 -0.07 0.21 0.03 13 6 -0.03 -0.01 -0.08 0.00 0.00 0.00 -0.07 -0.03 0.02 14 1 0.41 0.39 0.29 -0.01 -0.01 -0.01 0.27 0.25 0.22 15 1 0.13 -0.29 0.65 0.00 0.00 -0.01 -0.05 0.06 -0.14 16 1 -0.14 -0.01 0.06 0.00 0.00 0.00 0.60 0.02 -0.37 17 6 0.00 0.00 0.00 0.06 -0.03 -0.02 0.02 -0.01 -0.01 18 1 0.01 0.00 0.01 -0.18 -0.14 -0.11 -0.09 -0.07 -0.06 19 1 0.04 0.00 -0.03 -0.40 0.04 0.29 -0.16 0.02 0.11 20 1 0.01 -0.05 0.00 -0.12 0.49 0.01 -0.05 0.19 0.00 21 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.02 0.00 -0.05 22 1 0.04 -0.07 0.00 -0.01 0.02 0.00 0.12 -0.19 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 24 1 -0.01 -0.01 0.00 -0.06 -0.08 0.01 -0.04 -0.05 0.01 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 0.00 -0.06 0.08 0.02 -0.05 0.05 0.01 28 1 0.00 0.00 0.00 -0.02 0.00 0.03 0.02 0.00 -0.04 29 1 -0.01 -0.01 0.00 -0.04 -0.06 0.01 0.05 0.07 -0.01 76 77 78 A A A Frequencies -- 3114.4565 3120.6028 3122.1891 Red. masses -- 1.1001 1.0929 1.1007 Frc consts -- 6.2869 6.2707 6.3218 IR Inten -- 67.8157 11.1806 11.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.01 0.00 -0.01 -0.06 -0.05 0.03 5 6 0.01 -0.01 0.00 0.05 -0.07 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.02 -0.02 10 1 -0.35 -0.03 0.30 0.00 0.00 0.00 -0.09 0.00 0.07 11 1 0.01 -0.01 0.00 0.00 0.00 0.01 0.10 -0.10 0.24 12 1 -0.16 0.45 0.07 0.00 0.00 0.00 0.04 -0.11 -0.02 13 6 0.03 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 14 1 -0.08 -0.08 -0.07 0.13 0.12 0.10 0.03 0.03 0.02 15 1 0.05 -0.08 0.18 -0.01 0.01 -0.03 0.01 -0.02 0.04 16 1 -0.35 -0.01 0.21 0.16 0.01 -0.10 -0.01 0.00 0.00 17 6 0.04 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 18 1 -0.12 -0.09 -0.08 -0.03 -0.02 -0.02 0.09 0.06 0.05 19 1 -0.29 0.03 0.21 0.01 0.00 0.00 -0.04 0.00 0.02 20 1 -0.08 0.33 0.01 0.02 -0.05 0.00 -0.05 0.18 0.01 21 1 -0.02 0.00 0.03 -0.11 0.00 0.19 0.03 0.00 -0.05 22 1 -0.07 0.11 0.00 -0.49 0.78 -0.01 -0.05 0.08 0.00 23 1 -0.01 0.00 0.02 -0.04 0.01 0.08 0.18 -0.04 -0.33 24 1 -0.05 -0.06 0.01 -0.02 -0.03 0.00 0.50 0.64 -0.07 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.05 27 1 -0.06 0.07 0.02 0.01 -0.01 0.00 -0.04 0.05 0.01 28 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 29 1 0.05 0.07 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 79 80 81 A A A Frequencies -- 3122.9308 3132.4332 3141.2250 Red. masses -- 1.1018 1.1031 1.1006 Frc consts -- 6.3311 6.3773 6.3983 IR Inten -- 32.5451 5.4900 17.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.06 -0.04 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.27 -0.29 0.69 0.01 -0.01 0.02 -0.01 0.01 -0.03 12 1 0.13 -0.35 -0.08 0.01 -0.03 0.00 -0.01 0.02 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.01 15 1 0.02 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.00 0.04 0.00 0.00 0.00 0.02 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.07 -0.02 18 1 -0.01 0.00 0.00 0.02 0.02 0.01 0.61 0.42 0.35 19 1 0.00 0.00 0.00 0.06 0.00 -0.04 0.09 -0.03 -0.07 20 1 0.01 -0.02 0.00 0.03 -0.11 0.00 -0.14 0.48 0.01 21 1 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.03 22 1 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 23 1 -0.07 0.01 0.13 -0.02 0.00 0.04 -0.08 0.01 0.15 24 1 -0.18 -0.23 0.03 -0.04 -0.06 0.01 -0.08 -0.11 0.01 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 0.00 -0.03 -0.26 -0.09 0.59 0.00 0.00 0.00 27 1 0.04 -0.04 -0.01 -0.46 0.54 0.11 0.00 0.00 0.00 28 1 -0.01 0.00 0.02 -0.06 0.02 0.14 0.00 0.00 0.00 29 1 -0.04 -0.06 0.01 -0.03 -0.04 0.01 0.01 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 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 Molecular mass: 154.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 889.441203 2448.041817 2678.103794 X 0.999980 -0.000597 -0.006323 Y 0.000591 0.999999 -0.001039 Z 0.006323 0.001035 0.999979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09738 0.03538 0.03234 Rotational constants (GHZ): 2.02907 0.73722 0.67389 Zero-point vibrational energy 697430.5 (Joules/Mol) 166.68990 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.47 121.95 241.60 292.36 336.65 (Kelvin) 408.89 427.18 466.70 502.65 517.21 544.48 564.22 586.31 623.96 665.10 711.07 736.81 892.09 956.66 1075.35 1099.34 1136.68 1212.16 1298.75 1338.02 1363.60 1367.53 1377.68 1388.06 1429.55 1478.96 1509.12 1533.16 1580.89 1602.66 1660.49 1666.27 1735.67 1789.81 1799.95 1818.27 1823.91 1888.47 1936.45 1942.85 1955.59 1985.37 1994.17 2013.97 2020.90 2026.85 2068.91 2115.15 2126.35 2140.18 2143.61 2147.47 2161.39 2171.15 2187.46 2190.04 2202.89 2646.24 4344.25 4365.64 4375.60 4377.55 4385.64 4396.49 4404.64 4432.00 4447.41 4470.71 4472.29 4473.56 4481.00 4489.85 4492.13 4493.20 4506.87 4519.52 Zero-point correction= 0.265637 (Hartree/Particle) Thermal correction to Energy= 0.276925 Thermal correction to Enthalpy= 0.277869 Thermal correction to Gibbs Free Energy= 0.229606 Sum of electronic and zero-point Energies= -466.790416 Sum of electronic and thermal Energies= -466.779129 Sum of electronic and thermal Enthalpies= -466.778185 Sum of electronic and thermal Free Energies= -466.826448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.773 45.673 101.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 30.146 Vibrational 171.995 39.712 30.425 Vibration 1 0.597 1.973 4.431 Vibration 2 0.601 1.960 3.777 Vibration 3 0.625 1.882 2.459 Vibration 4 0.639 1.835 2.104 Vibration 5 0.654 1.789 1.848 Vibration 6 0.683 1.703 1.508 Vibration 7 0.691 1.679 1.434 Vibration 8 0.709 1.627 1.288 Vibration 9 0.727 1.577 1.169 Vibration 10 0.734 1.556 1.124 Vibration 11 0.749 1.516 1.045 Vibration 12 0.760 1.487 0.992 Vibration 13 0.772 1.454 0.935 Vibration 14 0.794 1.397 0.847 Vibration 15 0.820 1.334 0.760 Vibration 16 0.850 1.263 0.673 Vibration 17 0.867 1.223 0.629 Vibration 18 0.980 0.990 0.416 Q Log10(Q) Ln(Q) Total Bot 0.244845-105 -105.611108 -243.178563 Total V=0 0.374361D+17 16.573291 38.161413 Vib (Bot) 0.376577-119 -119.424147 -274.984260 Vib (Bot) 1 0.339657D+01 0.531041 1.222766 Vib (Bot) 2 0.242782D+01 0.385217 0.886994 Vib (Bot) 3 0.120094D+01 0.079521 0.183104 Vib (Bot) 4 0.980053D+00 -0.008750 -0.020148 Vib (Bot) 5 0.840286D+00 -0.075573 -0.174013 Vib (Bot) 6 0.675013D+00 -0.170688 -0.393024 Vib (Bot) 7 0.641634D+00 -0.192712 -0.443737 Vib (Bot) 8 0.578008D+00 -0.238066 -0.548168 Vib (Bot) 9 0.528333D+00 -0.277092 -0.638028 Vib (Bot) 10 0.510056D+00 -0.292382 -0.673235 Vib (Bot) 11 0.478295D+00 -0.320304 -0.737527 Vib (Bot) 12 0.457101D+00 -0.339988 -0.782852 Vib (Bot) 13 0.434964D+00 -0.361547 -0.832492 Vib (Bot) 14 0.400620D+00 -0.397267 -0.914741 Vib (Bot) 15 0.367255D+00 -0.435032 -1.001698 Vib (Bot) 16 0.334254D+00 -0.475923 -1.095854 Vib (Bot) 17 0.317472D+00 -0.498295 -1.147367 Vib (Bot) 18 0.235850D+00 -0.627365 -1.444560 Vib (V=0) 0.575775D+03 2.760253 6.355716 Vib (V=0) 1 0.393317D+01 0.594743 1.369447 Vib (V=0) 2 0.297877D+01 0.474037 1.091511 Vib (V=0) 3 0.180087D+01 0.255482 0.588268 Vib (V=0) 4 0.160023D+01 0.204182 0.470147 Vib (V=0) 5 0.147779D+01 0.169614 0.390550 Vib (V=0) 6 0.134003D+01 0.127113 0.292688 Vib (V=0) 7 0.131345D+01 0.118412 0.272654 Vib (V=0) 8 0.126426D+01 0.101836 0.234487 Vib (V=0) 9 0.122742D+01 0.088992 0.204912 Vib (V=0) 10 0.121425D+01 0.084309 0.194129 Vib (V=0) 11 0.119193D+01 0.076251 0.175573 Vib (V=0) 12 0.117745D+01 0.070943 0.163353 Vib (V=0) 13 0.116272D+01 0.065474 0.150759 Vib (V=0) 14 0.114070D+01 0.057171 0.131642 Vib (V=0) 15 0.112038D+01 0.049367 0.113672 Vib (V=0) 16 0.110144D+01 0.041959 0.096615 Vib (V=0) 17 0.109227D+01 0.038331 0.088262 Vib (V=0) 18 0.105283D+01 0.022360 0.051485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752160D+08 7.876310 18.135875 Rotational 0.864427D+06 5.936728 13.669822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003585 -0.000001545 -0.000003361 2 6 0.000003918 0.000003007 0.000011599 3 6 0.000005250 -0.000010147 0.000002805 4 6 -0.000006580 0.000009554 -0.000012028 5 6 0.000010766 0.000011384 0.000009705 6 6 -0.000000135 -0.000002620 0.000015189 7 1 0.000004137 0.000001427 -0.000007020 8 6 0.000001292 -0.000004912 0.000007820 9 6 -0.000000531 -0.000005649 -0.000008059 10 1 -0.000002232 -0.000008101 -0.000002845 11 1 0.000004065 -0.000006937 -0.000000720 12 1 -0.000001766 -0.000012019 -0.000001304 13 6 0.000000034 0.000011800 -0.000004271 14 1 -0.000008246 0.000007924 0.000006218 15 1 -0.000005288 0.000005319 -0.000001532 16 1 -0.000009377 0.000000196 0.000000023 17 6 -0.000008177 -0.000003806 0.000000958 18 1 -0.000004512 -0.000003829 -0.000001121 19 1 -0.000009414 -0.000007144 -0.000003045 20 1 -0.000009405 -0.000009308 -0.000005114 21 1 0.000005455 0.000008712 0.000002627 22 1 -0.000000223 0.000007443 0.000001323 23 1 -0.000004714 0.000006305 0.000002660 24 1 0.000004254 0.000009379 0.000007810 25 8 0.000003150 0.000009259 0.000001056 26 1 -0.000000308 -0.000001801 -0.000009213 27 1 0.000007274 -0.000007907 -0.000003301 28 1 0.000012505 -0.000001119 -0.000002947 29 1 0.000005221 -0.000004865 -0.000003913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015189 RMS 0.000006449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008637 RMS 0.000002595 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 --- 0.00176 0.00258 0.00300 0.00510 0.00579 Eigenvalues --- 0.00693 0.01014 0.01519 0.01792 0.03309 Eigenvalues --- 0.03558 0.03693 0.03888 0.03974 0.04147 Eigenvalues --- 0.04445 0.04504 0.04529 0.04556 0.04625 Eigenvalues --- 0.04650 0.04665 0.04720 0.04792 0.05274 Eigenvalues --- 0.05482 0.05661 0.06343 0.06625 0.06954 Eigenvalues --- 0.07225 0.07585 0.07872 0.08518 0.08685 Eigenvalues --- 0.10953 0.11807 0.11922 0.12522 0.13542 Eigenvalues --- 0.13590 0.14036 0.14251 0.14748 0.14911 Eigenvalues --- 0.15566 0.17687 0.18236 0.18915 0.21281 Eigenvalues --- 0.21855 0.23450 0.24917 0.25231 0.27414 Eigenvalues --- 0.27758 0.28035 0.28295 0.28617 0.30048 Eigenvalues --- 0.30885 0.32301 0.32959 0.33164 0.33457 Eigenvalues --- 0.33494 0.33566 0.33598 0.33749 0.33830 Eigenvalues --- 0.33916 0.34034 0.34250 0.34344 0.34402 Eigenvalues --- 0.34504 0.34576 0.34781 0.35135 0.37456 Eigenvalues --- 0.88645 Angle between quadratic step and forces= 70.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009449 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91156 0.00000 0.00000 0.00001 0.00001 2.91157 R2 2.91073 -0.00001 0.00000 -0.00002 -0.00002 2.91072 R3 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R4 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R5 2.85804 0.00000 0.00000 0.00000 0.00000 2.85803 R6 2.06574 0.00000 0.00000 -0.00001 -0.00001 2.06573 R7 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R8 2.85714 0.00000 0.00000 0.00002 0.00002 2.85717 R9 2.27906 0.00000 0.00000 -0.00001 -0.00001 2.27905 R10 2.89868 -0.00001 0.00000 -0.00004 -0.00004 2.89864 R11 2.06821 0.00000 0.00000 0.00001 0.00001 2.06822 R12 2.05920 0.00001 0.00000 0.00002 0.00002 2.05921 R13 2.90549 0.00000 0.00000 0.00000 0.00000 2.90549 R14 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R15 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R16 2.07151 0.00001 0.00000 0.00002 0.00002 2.07153 R17 2.95399 -0.00001 0.00000 -0.00001 -0.00001 2.95398 R18 2.90325 0.00000 0.00000 0.00002 0.00002 2.90326 R19 2.89523 0.00001 0.00000 0.00003 0.00003 2.89527 R20 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R21 2.06436 0.00000 0.00000 0.00000 0.00000 2.06435 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.06380 0.00001 0.00000 0.00001 0.00001 2.06381 R24 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R25 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R26 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R27 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R28 2.06524 0.00000 0.00000 0.00000 0.00000 2.06523 R29 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 A1 2.01226 0.00000 0.00000 -0.00002 -0.00002 2.01224 A2 1.87545 0.00000 0.00000 0.00004 0.00004 1.87549 A3 1.90410 0.00000 0.00000 0.00001 0.00001 1.90411 A4 1.87869 0.00000 0.00000 -0.00001 -0.00001 1.87868 A5 1.93466 0.00000 0.00000 -0.00002 -0.00002 1.93463 A6 1.85070 0.00000 0.00000 0.00002 0.00002 1.85072 A7 1.97245 0.00000 0.00000 -0.00001 -0.00001 1.97244 A8 1.92832 -0.00001 0.00000 -0.00007 -0.00007 1.92825 A9 1.93780 0.00000 0.00000 -0.00001 -0.00001 1.93779 A10 1.85727 0.00000 0.00000 0.00003 0.00003 1.85730 A11 1.88634 0.00000 0.00000 0.00001 0.00001 1.88636 A12 1.87739 0.00000 0.00000 0.00005 0.00005 1.87744 A13 2.01272 0.00000 0.00000 -0.00001 -0.00001 2.01271 A14 2.13475 0.00000 0.00000 0.00001 0.00001 2.13476 A15 2.13565 0.00000 0.00000 0.00000 0.00000 2.13565 A16 1.91520 0.00000 0.00000 0.00003 0.00003 1.91523 A17 1.89602 0.00000 0.00000 -0.00003 -0.00003 1.89600 A18 1.89070 0.00000 0.00000 -0.00003 -0.00003 1.89067 A19 1.92610 0.00000 0.00000 0.00001 0.00001 1.92611 A20 1.94965 0.00000 0.00000 0.00002 0.00002 1.94967 A21 1.88493 0.00000 0.00000 -0.00001 -0.00001 1.88492 A22 1.99788 0.00000 0.00000 -0.00002 -0.00002 1.99786 A23 1.87736 0.00000 0.00000 0.00001 0.00001 1.87737 A24 1.91951 0.00000 0.00000 0.00005 0.00005 1.91956 A25 1.87118 0.00000 0.00000 -0.00002 -0.00002 1.87116 A26 1.94062 0.00000 0.00000 -0.00001 -0.00001 1.94060 A27 1.84949 0.00000 0.00000 0.00000 0.00000 1.84949 A28 1.89965 0.00000 0.00000 0.00004 0.00004 1.89969 A29 1.85041 0.00000 0.00000 -0.00001 -0.00001 1.85040 A30 2.00522 -0.00001 0.00000 -0.00002 -0.00002 2.00520 A31 1.82938 0.00000 0.00000 0.00001 0.00001 1.82938 A32 2.04521 0.00000 0.00000 0.00001 0.00001 2.04522 A33 1.81242 0.00000 0.00000 -0.00003 -0.00003 1.81238 A34 1.87906 -0.00001 0.00000 -0.00004 -0.00004 1.87902 A35 1.92874 0.00001 0.00000 0.00004 0.00004 1.92878 A36 2.00674 0.00000 0.00000 0.00000 0.00000 2.00674 A37 1.88054 0.00000 0.00000 -0.00002 -0.00002 1.88053 A38 1.87180 0.00000 0.00000 0.00001 0.00001 1.87181 A39 1.89235 0.00000 0.00000 0.00001 0.00001 1.89235 A40 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A41 1.93586 0.00000 0.00000 -0.00002 -0.00002 1.93584 A42 1.94860 0.00000 0.00000 -0.00001 -0.00001 1.94860 A43 1.88482 0.00000 0.00000 0.00002 0.00002 1.88484 A44 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A45 1.88549 0.00000 0.00000 0.00001 0.00001 1.88550 A46 1.95234 0.00000 0.00000 -0.00001 -0.00001 1.95233 A47 1.94201 0.00000 0.00000 -0.00001 -0.00001 1.94200 A48 1.91852 0.00000 0.00000 -0.00002 -0.00002 1.91850 A49 1.88861 0.00000 0.00000 0.00005 0.00005 1.88866 A50 1.87798 0.00000 0.00000 0.00000 0.00000 1.87798 A51 1.88182 0.00000 0.00000 -0.00001 -0.00001 1.88181 A52 1.97094 0.00000 0.00000 -0.00003 -0.00003 1.97091 A53 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A54 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A55 1.87236 0.00000 0.00000 0.00001 0.00001 1.87238 A56 1.89391 0.00000 0.00000 0.00003 0.00003 1.89394 A57 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 D1 -0.79867 0.00000 0.00000 -0.00003 -0.00003 -0.79870 D2 1.28010 0.00000 0.00000 -0.00005 -0.00005 1.28005 D3 -2.92160 0.00000 0.00000 -0.00003 -0.00003 -2.92163 D4 1.29568 0.00000 0.00000 -0.00003 -0.00003 1.29566 D5 -2.90873 0.00000 0.00000 -0.00005 -0.00005 -2.90878 D6 -0.82725 0.00000 0.00000 -0.00003 -0.00003 -0.82728 D7 -2.98839 0.00000 0.00000 0.00001 0.00001 -2.98838 D8 -0.90962 0.00000 0.00000 0.00000 0.00000 -0.90963 D9 1.17186 0.00000 0.00000 0.00001 0.00001 1.17187 D10 0.85050 0.00000 0.00000 0.00002 0.00002 0.85052 D11 2.81010 0.00000 0.00000 0.00004 0.00004 2.81015 D12 -1.48239 0.00000 0.00000 -0.00001 -0.00001 -1.48241 D13 -1.24208 0.00000 0.00000 -0.00001 -0.00001 -1.24209 D14 0.71753 0.00000 0.00000 0.00001 0.00001 0.71754 D15 2.70822 0.00000 0.00000 -0.00004 -0.00004 2.70817 D16 3.02437 0.00000 0.00000 -0.00001 -0.00001 3.02436 D17 -1.29921 0.00000 0.00000 0.00002 0.00002 -1.29920 D18 0.69148 0.00000 0.00000 -0.00004 -0.00004 0.69144 D19 0.81759 0.00000 0.00000 0.00002 0.00002 0.81760 D20 -2.31139 0.00000 0.00000 -0.00006 -0.00006 -2.31145 D21 -1.30181 0.00000 0.00000 0.00009 0.00009 -1.30171 D22 1.85241 0.00000 0.00000 0.00002 0.00002 1.85242 D23 2.96926 0.00000 0.00000 0.00001 0.00001 2.96927 D24 -0.15972 0.00000 0.00000 -0.00007 -0.00007 -0.15979 D25 -0.89463 0.00000 0.00000 0.00000 0.00000 -0.89463 D26 1.21248 0.00000 0.00000 0.00001 0.00001 1.21250 D27 -3.02728 0.00000 0.00000 -0.00003 -0.00003 -3.02731 D28 2.23433 0.00000 0.00000 0.00008 0.00008 2.23441 D29 -1.94174 0.00000 0.00000 0.00009 0.00009 -1.94164 D30 0.10169 0.00000 0.00000 0.00005 0.00005 0.10173 D31 0.98082 0.00000 0.00000 -0.00004 -0.00004 0.98078 D32 -1.09638 0.00000 0.00000 -0.00001 -0.00001 -1.09639 D33 -3.10297 0.00000 0.00000 -0.00004 -0.00004 -3.10301 D34 -1.10800 0.00000 0.00000 -0.00004 -0.00004 -1.10804 D35 3.09798 0.00000 0.00000 0.00000 0.00000 3.09798 D36 1.09140 0.00000 0.00000 -0.00004 -0.00004 1.09136 D37 3.07797 0.00000 0.00000 -0.00004 -0.00004 3.07792 D38 1.00076 0.00000 0.00000 -0.00001 -0.00001 1.00075 D39 -1.00582 0.00000 0.00000 -0.00004 -0.00004 -1.00586 D40 -0.95466 0.00000 0.00000 0.00002 0.00002 -0.95463 D41 -2.92815 0.00000 0.00000 0.00001 0.00001 -2.92814 D42 1.35733 0.00000 0.00000 0.00004 0.00004 1.35737 D43 1.12602 0.00000 0.00000 0.00001 0.00001 1.12603 D44 -0.84746 0.00000 0.00000 0.00000 0.00000 -0.84747 D45 -2.84517 0.00000 0.00000 0.00003 0.00003 -2.84515 D46 3.14016 0.00000 0.00000 -0.00001 -0.00001 3.14015 D47 1.16667 0.00000 0.00000 -0.00002 -0.00002 1.16665 D48 -0.83104 0.00000 0.00000 0.00001 0.00001 -0.83103 D49 -1.34425 0.00000 0.00000 0.00001 0.00001 -1.34424 D50 2.88942 0.00000 0.00000 0.00003 0.00003 2.88944 D51 0.74045 0.00000 0.00000 -0.00001 -0.00001 0.74044 D52 2.67560 0.00000 0.00000 -0.00004 -0.00004 2.67556 D53 0.62608 0.00000 0.00000 -0.00002 -0.00002 0.62605 D54 -1.52289 0.00000 0.00000 -0.00006 -0.00006 -1.52295 D55 0.66849 0.00000 0.00000 -0.00004 -0.00004 0.66845 D56 -1.38104 0.00000 0.00000 -0.00001 -0.00001 -1.38105 D57 2.75318 0.00000 0.00000 -0.00005 -0.00005 2.75313 D58 3.09224 0.00000 0.00000 0.00030 0.00030 3.09253 D59 -1.10167 0.00000 0.00000 0.00030 0.00030 -1.10137 D60 1.00220 0.00000 0.00000 0.00029 0.00029 1.00249 D61 -1.11040 0.00000 0.00000 0.00031 0.00031 -1.11009 D62 0.97888 0.00000 0.00000 0.00031 0.00031 0.97919 D63 3.08275 0.00000 0.00000 0.00031 0.00031 3.08306 D64 0.92359 0.00000 0.00000 0.00032 0.00032 0.92391 D65 3.01286 0.00000 0.00000 0.00032 0.00032 3.01318 D66 -1.16645 0.00000 0.00000 0.00031 0.00031 -1.16614 D67 -1.23047 0.00000 0.00000 0.00000 0.00000 -1.23046 D68 0.88424 0.00000 0.00000 0.00005 0.00005 0.88429 D69 2.96757 0.00000 0.00000 0.00002 0.00002 2.96760 D70 3.00410 0.00000 0.00000 0.00004 0.00004 3.00415 D71 -1.16438 0.00000 0.00000 0.00009 0.00009 -1.16429 D72 0.91896 0.00000 0.00000 0.00006 0.00006 0.91902 D73 0.98358 0.00000 0.00000 0.00003 0.00003 0.98362 D74 3.09829 0.00000 0.00000 0.00008 0.00008 3.09837 D75 -1.10156 0.00000 0.00000 0.00005 0.00005 -1.10151 D76 1.02867 0.00000 0.00000 -0.00008 -0.00008 1.02859 D77 3.10961 0.00000 0.00000 -0.00008 -0.00008 3.10952 D78 -1.11030 0.00000 0.00000 -0.00009 -0.00009 -1.11039 D79 3.11740 0.00000 0.00000 -0.00012 -0.00012 3.11727 D80 -1.08485 0.00000 0.00000 -0.00013 -0.00013 -1.08498 D81 0.97843 0.00000 0.00000 -0.00014 -0.00014 0.97829 D82 -1.13959 0.00000 0.00000 -0.00013 -0.00013 -1.13973 D83 0.94134 0.00000 0.00000 -0.00014 -0.00014 0.94120 D84 3.00462 0.00000 0.00000 -0.00015 -0.00015 3.00447 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-5.884633D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5403 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5124 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5119 -DE/DX = 0.0 ! ! R9 R(3,25) 1.206 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5339 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0945 -DE/DX = 0.0 ! ! R12 R(4,24) 1.0897 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5375 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0953 -DE/DX = 0.0 ! ! R15 R(5,22) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5632 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5363 -DE/DX = 0.0 ! ! R19 R(8,13) 1.5321 -DE/DX = 0.0 ! ! R20 R(8,17) 1.5344 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R22 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R23 R(9,12) 1.0921 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0924 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R26 R(13,16) 1.0923 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0906 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2941 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.4556 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.097 -DE/DX = 0.0 ! ! A4 A(6,1,28) 107.6409 -DE/DX = 0.0 ! ! A5 A(6,1,29) 110.8477 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.0374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0132 -DE/DX = 0.0 ! ! A8 A(1,2,26) 110.4846 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.0277 -DE/DX = 0.0 ! ! A10 A(3,2,26) 106.4138 -DE/DX = 0.0 ! ! A11 A(3,2,27) 108.0795 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.5663 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3201 -DE/DX = 0.0 ! ! A14 A(2,3,25) 122.312 -DE/DX = 0.0 ! ! A15 A(4,3,25) 122.3637 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.7327 -DE/DX = 0.0 ! ! A17 A(3,4,23) 108.6341 -DE/DX = 0.0 ! ! A18 A(3,4,24) 108.329 -DE/DX = 0.0 ! ! A19 A(5,4,23) 110.3575 -DE/DX = 0.0 ! ! A20 A(5,4,24) 111.7065 -DE/DX = 0.0 ! ! A21 A(23,4,24) 107.9987 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.4704 -DE/DX = 0.0 ! ! A23 A(4,5,21) 107.5647 -DE/DX = 0.0 ! ! A24 A(4,5,22) 109.9801 -DE/DX = 0.0 ! ! A25 A(6,5,21) 107.2106 -DE/DX = 0.0 ! ! A26 A(6,5,22) 111.1891 -DE/DX = 0.0 ! ! A27 A(21,5,22) 105.9681 -DE/DX = 0.0 ! ! A28 A(1,6,5) 108.8418 -DE/DX = 0.0 ! ! A29 A(1,6,7) 106.0207 -DE/DX = 0.0 ! ! A30 A(1,6,8) 114.8906 -DE/DX = 0.0 ! ! A31 A(5,6,7) 104.8155 -DE/DX = 0.0 ! ! A32 A(5,6,8) 117.1818 -DE/DX = 0.0 ! ! A33 A(7,6,8) 103.8439 -DE/DX = 0.0 ! ! A34 A(6,8,9) 107.6624 -DE/DX = 0.0 ! ! A35 A(6,8,13) 110.5086 -DE/DX = 0.0 ! ! A36 A(6,8,17) 114.9779 -DE/DX = 0.0 ! ! A37 A(9,8,13) 107.7472 -DE/DX = 0.0 ! ! A38 A(9,8,17) 107.246 -DE/DX = 0.0 ! ! A39 A(13,8,17) 108.4235 -DE/DX = 0.0 ! ! A40 A(8,9,10) 110.462 -DE/DX = 0.0 ! ! A41 A(8,9,11) 110.9167 -DE/DX = 0.0 ! ! A42 A(8,9,12) 111.6468 -DE/DX = 0.0 ! ! A43 A(10,9,11) 107.9923 -DE/DX = 0.0 ! ! A44 A(10,9,12) 107.6481 -DE/DX = 0.0 ! ! A45 A(11,9,12) 108.0304 -DE/DX = 0.0 ! ! A46 A(8,13,14) 111.8607 -DE/DX = 0.0 ! ! A47 A(8,13,15) 111.2688 -DE/DX = 0.0 ! ! A48 A(8,13,16) 109.9233 -DE/DX = 0.0 ! ! A49 A(14,13,15) 108.2096 -DE/DX = 0.0 ! ! A50 A(14,13,16) 107.6005 -DE/DX = 0.0 ! ! A51 A(15,13,16) 107.8202 -DE/DX = 0.0 ! ! A52 A(8,17,18) 112.9265 -DE/DX = 0.0 ! ! A53 A(8,17,19) 109.1537 -DE/DX = 0.0 ! ! A54 A(8,17,20) 111.5859 -DE/DX = 0.0 ! ! A55 A(18,17,19) 107.2785 -DE/DX = 0.0 ! ! A56 A(18,17,20) 108.5129 -DE/DX = 0.0 ! ! A57 A(19,17,20) 107.134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.7603 -DE/DX = 0.0 ! ! D2 D(6,1,2,26) 73.3442 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -167.3954 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) 74.2373 -DE/DX = 0.0 ! ! D5 D(28,1,2,26) -166.6581 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) -47.3978 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -171.2223 -DE/DX = 0.0 ! ! D8 D(29,1,2,26) -52.1177 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) 67.1427 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 48.73 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 161.0071 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -84.9347 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) -71.1659 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) 41.1112 -DE/DX = 0.0 ! ! D15 D(28,1,6,8) 155.1694 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 173.2835 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) -74.4394 -DE/DX = 0.0 ! ! D18 D(29,1,6,8) 39.6188 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 46.8443 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -132.4327 -DE/DX = 0.0 ! ! D21 D(26,2,3,4) -74.588 -DE/DX = 0.0 ! ! D22 D(26,2,3,25) 106.135 -DE/DX = 0.0 ! ! D23 D(27,2,3,4) 170.1259 -DE/DX = 0.0 ! ! D24 D(27,2,3,25) -9.1511 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -51.2587 -DE/DX = 0.0 ! ! D26 D(2,3,4,23) 69.4701 -DE/DX = 0.0 ! ! D27 D(2,3,4,24) -173.4504 -DE/DX = 0.0 ! ! D28 D(25,3,4,5) 128.0179 -DE/DX = 0.0 ! ! D29 D(25,3,4,23) -111.2532 -DE/DX = 0.0 ! ! D30 D(25,3,4,24) 5.8262 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 56.1969 -DE/DX = 0.0 ! ! D32 D(3,4,5,21) -62.8182 -DE/DX = 0.0 ! ! D33 D(3,4,5,22) -177.7868 -DE/DX = 0.0 ! ! D34 D(23,4,5,6) -63.4838 -DE/DX = 0.0 ! ! D35 D(23,4,5,21) 177.5011 -DE/DX = 0.0 ! ! D36 D(23,4,5,22) 62.5324 -DE/DX = 0.0 ! ! D37 D(24,4,5,6) 176.3544 -DE/DX = 0.0 ! ! D38 D(24,4,5,21) 57.3393 -DE/DX = 0.0 ! ! D39 D(24,4,5,22) -57.6293 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -54.6978 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -167.7704 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 77.7693 -DE/DX = 0.0 ! ! D43 D(21,5,6,1) 64.5164 -DE/DX = 0.0 ! ! D44 D(21,5,6,7) -48.5562 -DE/DX = 0.0 ! ! D45 D(21,5,6,8) -163.0165 -DE/DX = 0.0 ! ! D46 D(22,5,6,1) 179.9179 -DE/DX = 0.0 ! ! D47 D(22,5,6,7) 66.8453 -DE/DX = 0.0 ! ! D48 D(22,5,6,8) -47.6151 -DE/DX = 0.0 ! ! D49 D(1,6,8,9) -77.0196 -DE/DX = 0.0 ! ! D50 D(1,6,8,13) 165.5513 -DE/DX = 0.0 ! ! D51 D(1,6,8,17) 42.4248 -DE/DX = 0.0 ! ! D52 D(5,6,8,9) 153.3007 -DE/DX = 0.0 ! ! D53 D(5,6,8,13) 35.8715 -DE/DX = 0.0 ! ! D54 D(5,6,8,17) -87.255 -DE/DX = 0.0 ! ! D55 D(7,6,8,9) 38.3014 -DE/DX = 0.0 ! ! D56 D(7,6,8,13) -79.1277 -DE/DX = 0.0 ! ! D57 D(7,6,8,17) 157.7458 -DE/DX = 0.0 ! ! D58 D(6,8,9,10) 177.1723 -DE/DX = 0.0 ! ! D59 D(6,8,9,11) -63.1211 -DE/DX = 0.0 ! ! D60 D(6,8,9,12) 57.4218 -DE/DX = 0.0 ! ! D61 D(13,8,9,10) -63.6211 -DE/DX = 0.0 ! ! D62 D(13,8,9,11) 56.0855 -DE/DX = 0.0 ! ! D63 D(13,8,9,12) 176.6285 -DE/DX = 0.0 ! ! D64 D(17,8,9,10) 52.9178 -DE/DX = 0.0 ! ! D65 D(17,8,9,11) 172.6244 -DE/DX = 0.0 ! ! D66 D(17,8,9,12) -66.8327 -DE/DX = 0.0 ! ! D67 D(6,8,13,14) -70.5007 -DE/DX = 0.0 ! ! D68 D(6,8,13,15) 50.6631 -DE/DX = 0.0 ! ! D69 D(6,8,13,16) 170.0295 -DE/DX = 0.0 ! ! D70 D(9,8,13,14) 172.1224 -DE/DX = 0.0 ! ! D71 D(9,8,13,15) -66.7138 -DE/DX = 0.0 ! ! D72 D(9,8,13,16) 52.6526 -DE/DX = 0.0 ! ! D73 D(17,8,13,14) 56.3551 -DE/DX = 0.0 ! ! D74 D(17,8,13,15) 177.5189 -DE/DX = 0.0 ! ! D75 D(17,8,13,16) -63.1147 -DE/DX = 0.0 ! ! D76 D(6,8,17,18) 58.9386 -DE/DX = 0.0 ! ! D77 D(6,8,17,19) 178.1674 -DE/DX = 0.0 ! ! D78 D(6,8,17,20) -63.6155 -DE/DX = 0.0 ! ! D79 D(9,8,17,18) 178.6138 -DE/DX = 0.0 ! ! D80 D(9,8,17,19) -62.1574 -DE/DX = 0.0 ! ! D81 D(9,8,17,20) 56.0597 -DE/DX = 0.0 ! ! D82 D(13,8,17,18) -65.2939 -DE/DX = 0.0 ! ! D83 D(13,8,17,19) 53.9349 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 339 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 28 20:05:46 2018.