Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200540/Gau-29693.inp" -scrdir="/scratch/webmo-13362/200540/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29694. 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 17-Jan-2018 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- R,S Hydrobenzoin ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 13 D21 0 O 13 B24 1 A23 2 D22 0 H 25 B25 13 A24 1 D23 0 H 13 B26 1 A25 2 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.51381 B2 1.34455 B3 1.3422 B4 1.34096 B5 1.34167 B6 1.34521 B7 1.10266 B8 1.10394 B9 1.10405 B10 1.10319 B11 1.10347 B12 1.53945 B13 1.51384 B14 1.34456 B15 1.34267 B16 1.34105 B17 1.34102 B18 1.34175 B19 1.10335 B20 1.10405 B21 1.10418 B22 1.10387 B23 1.10278 B24 1.40883 B25 0.9417 B26 1.11778 B27 1.41102 B28 0.94357 B29 1.11691 A1 120.88412 A2 120.84295 A3 120.07363 A4 119.67038 A5 118.49829 A6 120.07478 A7 119.92855 A8 120.10607 A9 119.92113 A10 119.15657 A11 112.06268 A12 109.61862 A13 121.01677 A14 120.85885 A15 120.02268 A16 119.63625 A17 120.05385 A18 119.0151 A19 120.16871 A20 120.06988 A21 120.04152 A22 120.32868 A23 109.83903 A24 105.67629 A25 110.68636 A26 110.42309 A27 106.77632 A28 110.32691 D1 179.12872 D2 -0.05246 D3 0.32486 D4 -0.51128 D5 -179.7157 D6 -179.73827 D7 179.8887 D8 -179.99797 D9 179.59342 D10 103.48481 D11 3.35656 D12 80.21937 D13 -178.12923 D14 0.13221 D15 -0.17803 D16 0.23444 D17 179.51624 D18 -179.89864 D19 179.86321 D20 179.85915 D21 1.3396 D22 124.37239 D23 -158.83077 D24 -117.9218 D25 -135.08773 D26 -123.35895 D27 -18.67817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 estimate D2E/DX2 ! ! R2 R(1,13) 1.5395 estimate D2E/DX2 ! ! R3 R(1,28) 1.411 estimate D2E/DX2 ! ! R4 R(1,30) 1.1169 estimate D2E/DX2 ! ! R5 R(2,3) 1.3446 estimate D2E/DX2 ! ! R6 R(2,7) 1.3452 estimate D2E/DX2 ! ! R7 R(3,4) 1.3422 estimate D2E/DX2 ! ! R8 R(3,12) 1.1035 estimate D2E/DX2 ! ! R9 R(4,5) 1.341 estimate D2E/DX2 ! ! R10 R(4,11) 1.1032 estimate D2E/DX2 ! ! R11 R(5,6) 1.3417 estimate D2E/DX2 ! ! R12 R(5,10) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.3416 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1027 estimate D2E/DX2 ! ! R16 R(13,14) 1.5138 estimate D2E/DX2 ! ! R17 R(13,25) 1.4088 estimate D2E/DX2 ! ! R18 R(13,27) 1.1178 estimate D2E/DX2 ! ! R19 R(14,15) 1.3446 estimate D2E/DX2 ! ! R20 R(14,19) 1.3446 estimate D2E/DX2 ! ! R21 R(15,16) 1.3427 estimate D2E/DX2 ! ! R22 R(15,24) 1.1028 estimate D2E/DX2 ! ! R23 R(16,17) 1.341 estimate D2E/DX2 ! ! R24 R(16,23) 1.1039 estimate D2E/DX2 ! ! R25 R(17,18) 1.341 estimate D2E/DX2 ! ! R26 R(17,22) 1.1042 estimate D2E/DX2 ! ! R27 R(18,19) 1.3417 estimate D2E/DX2 ! ! R28 R(18,21) 1.1041 estimate D2E/DX2 ! ! R29 R(19,20) 1.1033 estimate D2E/DX2 ! ! R30 R(25,26) 0.9417 estimate D2E/DX2 ! ! R31 R(28,29) 0.9436 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.0627 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.4231 estimate D2E/DX2 ! ! A3 A(2,1,30) 110.3269 estimate D2E/DX2 ! ! A4 A(13,1,28) 108.7711 estimate D2E/DX2 ! ! A5 A(13,1,30) 109.399 estimate D2E/DX2 ! ! A6 A(28,1,30) 105.6436 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8841 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6166 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4983 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.843 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9995 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.1566 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0736 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0045 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.9211 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6704 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2235 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1061 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9232 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9285 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.1476 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9869 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0748 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.9362 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.6186 estimate D2E/DX2 ! ! A26 A(1,13,25) 109.839 estimate D2E/DX2 ! ! A27 A(1,13,27) 110.6864 estimate D2E/DX2 ! ! A28 A(14,13,25) 110.0358 estimate D2E/DX2 ! ! A29 A(14,13,27) 109.811 estimate D2E/DX2 ! ! A30 A(25,13,27) 106.8134 estimate D2E/DX2 ! ! A31 A(13,14,15) 121.0168 estimate D2E/DX2 ! ! A32 A(13,14,19) 120.3976 estimate D2E/DX2 ! ! A33 A(15,14,19) 118.5549 estimate D2E/DX2 ! ! A34 A(14,15,16) 120.8588 estimate D2E/DX2 ! ! A35 A(14,15,24) 120.3287 estimate D2E/DX2 ! ! A36 A(16,15,24) 118.8104 estimate D2E/DX2 ! ! A37 A(15,16,17) 120.0227 estimate D2E/DX2 ! ! A38 A(15,16,23) 120.0415 estimate D2E/DX2 ! ! A39 A(17,16,23) 119.9352 estimate D2E/DX2 ! ! A40 A(16,17,18) 119.6363 estimate D2E/DX2 ! ! A41 A(16,17,22) 120.0699 estimate D2E/DX2 ! ! A42 A(18,17,22) 120.2939 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.0538 estimate D2E/DX2 ! ! A44 A(17,18,21) 120.1687 estimate D2E/DX2 ! ! A45 A(19,18,21) 119.7773 estimate D2E/DX2 ! ! A46 A(14,19,18) 120.8729 estimate D2E/DX2 ! ! A47 A(14,19,20) 120.1115 estimate D2E/DX2 ! ! A48 A(18,19,20) 119.0151 estimate D2E/DX2 ! ! A49 A(13,25,26) 105.6763 estimate D2E/DX2 ! ! A50 A(1,28,29) 106.7763 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 103.4848 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -76.8828 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -135.0877 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 44.5446 estimate D2E/DX2 ! ! D5 D(30,1,2,3) -18.6782 estimate D2E/DX2 ! ! D6 D(30,1,2,7) 160.9542 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 3.3566 estimate D2E/DX2 ! ! D8 D(2,1,13,25) 124.3724 estimate D2E/DX2 ! ! D9 D(2,1,13,27) -117.9218 estimate D2E/DX2 ! ! D10 D(28,1,13,14) -119.0158 estimate D2E/DX2 ! ! D11 D(28,1,13,25) 2.0 estimate D2E/DX2 ! ! D12 D(28,1,13,27) 119.7058 estimate D2E/DX2 ! ! D13 D(30,1,13,14) 126.0472 estimate D2E/DX2 ! ! D14 D(30,1,13,25) -112.9369 estimate D2E/DX2 ! ! D15 D(30,1,13,27) 4.7689 estimate D2E/DX2 ! ! D16 D(2,1,28,29) -123.359 estimate D2E/DX2 ! ! D17 D(13,1,28,29) 0.0 estimate D2E/DX2 ! ! D18 D(30,1,28,29) 117.3528 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 179.1287 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -0.5142 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -0.5113 estimate D2E/DX2 ! ! D22 D(7,2,3,12) 179.8458 estimate D2E/DX2 ! ! D23 D(1,2,7,6) -178.8251 estimate D2E/DX2 ! ! D24 D(1,2,7,8) 0.6433 estimate D2E/DX2 ! ! D25 D(3,2,7,6) 0.8159 estimate D2E/DX2 ! ! D26 D(3,2,7,8) -179.7157 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.0525 estimate D2E/DX2 ! ! D28 D(2,3,4,11) -179.7294 estimate D2E/DX2 ! ! D29 D(12,3,4,5) 179.5934 estimate D2E/DX2 ! ! D30 D(12,3,4,11) -0.0835 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.3249 estimate D2E/DX2 ! ! D32 D(3,4,5,10) -179.5886 estimate D2E/DX2 ! ! D33 D(11,4,5,6) -179.998 estimate D2E/DX2 ! ! D34 D(11,4,5,10) 0.0886 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -0.0249 estimate D2E/DX2 ! ! D36 D(4,5,6,9) -179.7383 estimate D2E/DX2 ! ! D37 D(10,5,6,7) 179.8887 estimate D2E/DX2 ! ! D38 D(10,5,6,9) 0.1753 estimate D2E/DX2 ! ! D39 D(5,6,7,2) -0.5553 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 179.9703 estimate D2E/DX2 ! ! D41 D(9,6,7,2) 179.1575 estimate D2E/DX2 ! ! D42 D(9,6,7,8) -0.3169 estimate D2E/DX2 ! ! D43 D(1,13,14,15) 80.2194 estimate D2E/DX2 ! ! D44 D(1,13,14,19) -97.734 estimate D2E/DX2 ! ! D45 D(25,13,14,15) -40.6775 estimate D2E/DX2 ! ! D46 D(25,13,14,19) 141.3692 estimate D2E/DX2 ! ! D47 D(27,13,14,15) -157.9762 estimate D2E/DX2 ! ! D48 D(27,13,14,19) 24.0705 estimate D2E/DX2 ! ! D49 D(1,13,25,26) -158.8308 estimate D2E/DX2 ! ! D50 D(14,13,25,26) -38.0664 estimate D2E/DX2 ! ! D51 D(27,13,25,26) 81.081 estimate D2E/DX2 ! ! D52 D(13,14,15,16) -178.1292 estimate D2E/DX2 ! ! D53 D(13,14,15,24) 1.3396 estimate D2E/DX2 ! ! D54 D(19,14,15,16) -0.139 estimate D2E/DX2 ! ! D55 D(19,14,15,24) 179.3298 estimate D2E/DX2 ! ! D56 D(13,14,19,18) 178.1991 estimate D2E/DX2 ! ! D57 D(13,14,19,20) -1.5609 estimate D2E/DX2 ! ! D58 D(15,14,19,18) 0.196 estimate D2E/DX2 ! ! D59 D(15,14,19,20) -179.564 estimate D2E/DX2 ! ! D60 D(14,15,16,17) 0.1322 estimate D2E/DX2 ! ! D61 D(14,15,16,23) 179.8591 estimate D2E/DX2 ! ! D62 D(24,15,16,17) -179.3446 estimate D2E/DX2 ! ! D63 D(24,15,16,23) 0.3824 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -0.178 estimate D2E/DX2 ! ! D65 D(15,16,17,22) 179.8632 estimate D2E/DX2 ! ! D66 D(23,16,17,18) -179.9053 estimate D2E/DX2 ! ! D67 D(23,16,17,22) 0.136 estimate D2E/DX2 ! ! D68 D(16,17,18,19) 0.2344 estimate D2E/DX2 ! ! D69 D(16,17,18,21) -179.8986 estimate D2E/DX2 ! ! D70 D(22,17,18,19) -179.8069 estimate D2E/DX2 ! ! D71 D(22,17,18,21) 0.06 estimate D2E/DX2 ! ! D72 D(17,18,19,14) -0.2463 estimate D2E/DX2 ! ! D73 D(17,18,19,20) 179.5162 estimate D2E/DX2 ! ! D74 D(21,18,19,14) 179.8862 estimate D2E/DX2 ! ! D75 D(21,18,19,20) -0.3512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 166 maximum allowed number of steps= 180. 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 1.513812 3 6 0 1.153905 0.000000 2.203976 4 6 0 1.153009 0.017523 3.546062 5 6 0 -0.007840 0.036405 4.217071 6 6 0 -1.166303 0.031067 3.540307 7 6 0 -1.157661 0.007428 2.198918 8 1 0 -2.119193 0.002884 1.659203 9 1 0 -2.124417 0.050918 4.088314 10 1 0 -0.011417 0.057693 5.320911 11 1 0 2.107984 0.021790 4.098361 12 1 0 2.117917 -0.008576 1.667075 13 6 0 -0.332695 -1.387394 -0.578251 14 6 0 -0.648414 -2.345961 0.550100 15 6 0 -1.859090 -2.352933 1.134961 16 6 0 -2.123947 -3.178567 2.160121 17 6 0 -1.174431 -4.008892 2.615515 18 6 0 0.036451 -4.011253 2.039239 19 6 0 0.295215 -3.182974 1.015873 20 1 0 1.299795 -3.193488 0.559713 21 1 0 0.824140 -4.692404 2.406000 22 1 0 -1.390697 -4.686597 3.460002 23 1 0 -3.121924 -3.171414 2.631834 24 1 0 -2.651164 -1.670773 0.783671 25 8 0 -1.434151 -1.289946 -1.451236 26 1 0 -1.792268 -2.159100 -1.507045 27 1 0 0.523371 -1.779850 -1.180384 28 8 0 -0.936456 0.933593 -0.492375 29 1 0 -1.527187 0.457025 -1.052957 30 1 0 0.992193 0.335418 -0.387988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513812 0.000000 3 C 2.487771 1.344553 0.000000 4 C 3.728846 2.336616 1.342201 0.000000 5 C 4.217235 2.703515 2.324549 1.340962 0.000000 6 C 3.727600 2.338356 2.677706 2.319359 1.341669 7 C 2.485050 1.345215 2.311583 2.674714 2.322901 8 H 2.691457 2.124177 3.318126 3.777269 3.316870 9 H 4.607608 3.338233 3.781629 3.322149 2.120540 10 H 5.321236 3.807552 3.328150 2.123108 1.104051 11 H 4.608756 3.335261 2.121188 1.103191 2.119202 12 H 2.695327 2.123473 1.103475 2.112421 3.320142 13 C 1.539455 2.532247 3.446103 4.603376 5.012768 14 C 2.495312 2.617769 3.389276 4.219831 4.419579 15 C 3.206345 3.022588 3.969537 4.528268 4.316882 16 C 4.390963 3.877132 4.566128 4.782705 4.364058 17 C 4.928633 4.320214 4.654216 4.742880 4.504480 18 C 4.499997 4.045683 4.167252 4.443901 4.596569 19 C 3.354173 3.235185 3.504321 4.169035 4.550156 20 H 3.493009 3.577449 3.594892 4.387530 5.051573 21 H 5.337293 4.847046 4.708313 4.857088 5.131647 22 H 5.989144 5.261738 5.478758 5.348513 4.979176 23 H 5.170186 4.588491 5.340753 5.411117 4.743480 24 H 3.230216 3.217648 4.391731 4.995286 4.657237 25 O 2.413884 3.537267 4.660747 5.777184 5.993602 26 H 3.185141 4.123047 5.207045 6.240692 6.385133 27 H 2.198884 3.271159 3.875478 5.095713 5.719571 28 O 1.411020 2.402776 3.537162 4.638321 4.883252 29 H 1.910469 3.021502 4.243199 5.341122 5.500775 30 H 1.116910 2.171128 2.618574 3.950148 4.721868 6 7 8 9 10 6 C 0.000000 7 C 1.341625 0.000000 8 H 2.108873 1.102659 0.000000 9 H 1.103942 2.122811 2.429592 0.000000 10 H 2.122504 3.326145 4.225379 2.446244 0.000000 11 H 3.321516 3.777900 4.880459 4.232514 2.446994 12 H 3.781094 3.318513 4.237133 4.885012 4.229536 13 C 4.435025 3.215395 3.182868 5.201522 6.082072 14 C 3.854842 2.918283 2.985025 4.521346 5.379958 15 C 3.456746 2.682408 2.427418 3.817223 5.171768 16 C 3.622670 3.329531 3.220648 3.761316 4.992670 17 C 4.144462 4.037903 4.231011 4.421953 5.020844 18 C 4.476624 4.195378 4.572146 5.036793 5.227617 19 C 4.340375 3.699880 4.048818 5.074699 5.397157 20 H 5.036202 4.355680 4.807822 5.890876 5.912568 21 H 5.249732 5.104786 5.591658 5.832947 5.635449 22 H 4.723680 4.866057 5.075905 4.834994 5.279553 23 H 3.860784 3.761753 3.468090 3.674204 5.228147 24 H 3.563721 2.655152 1.962314 3.763289 5.526518 25 O 5.170330 3.883716 3.437371 5.741166 7.049983 26 H 5.537546 4.339439 3.847880 6.025159 7.396389 27 H 5.330979 4.176112 4.269021 6.174275 6.777123 28 O 4.138829 2.854780 2.625714 4.813842 5.951234 29 H 4.627067 3.303540 2.812921 5.191750 6.563780 30 H 4.492575 3.379575 3.739290 5.461820 5.803093 11 12 13 14 15 11 H 0.000000 12 H 2.431496 0.000000 13 C 5.460166 3.598350 0.000000 14 C 5.078792 3.789933 1.513838 0.000000 15 C 5.491696 4.647122 2.489427 1.344563 0.000000 16 C 5.648743 5.318397 3.730357 2.337220 1.342673 17 C 5.405504 5.267032 4.216742 2.703326 2.324435 18 C 4.979625 4.526856 3.724535 2.336615 2.675971 19 C 4.801914 3.717945 2.481856 1.344607 2.311748 20 H 4.849042 3.469761 2.687371 2.124597 3.319036 21 H 5.170683 4.915090 4.600773 3.334452 3.779998 22 H 5.900608 6.116277 5.320864 3.807504 3.327340 23 H 6.300730 6.195986 4.611635 3.336652 2.122567 24 H 6.041641 5.127128 2.703782 2.126369 1.102782 25 O 6.713076 4.897240 1.408830 2.395390 2.828238 26 H 7.168600 5.476252 1.894345 2.361178 2.649950 27 H 5.798453 3.713221 1.117781 2.165211 3.371257 28 O 5.583445 3.857474 2.399766 3.453288 3.781630 29 H 6.319808 4.571886 2.248119 3.346456 3.576732 30 H 4.633646 2.368305 2.181652 3.280456 4.204334 16 17 18 19 20 16 C 0.000000 17 C 1.341046 0.000000 18 C 2.318469 1.341020 0.000000 19 C 2.676129 2.323974 1.341746 0.000000 20 H 3.779357 3.318584 2.110397 1.103347 0.000000 21 H 3.323158 2.122586 1.104054 2.119102 2.425236 22 H 2.121674 1.104180 2.124008 3.328205 4.228451 23 H 1.103868 2.119992 3.321420 3.779987 4.883214 24 H 2.108557 3.317106 3.778567 3.319912 4.240153 25 O 4.133352 4.898834 4.663860 3.558213 3.891252 26 H 3.820658 4.560587 4.398955 3.430891 3.860350 27 H 4.485942 4.718052 3.947433 2.616172 2.372582 28 O 5.035447 5.843267 5.639779 4.553893 4.810458 29 H 4.888509 5.790210 5.654392 4.566267 4.890683 30 H 5.343339 5.708617 5.069360 3.851712 3.666869 21 22 23 24 25 21 H 0.000000 22 H 2.452847 0.000000 23 H 4.235072 2.445156 0.000000 24 H 4.882616 4.224537 2.426776 0.000000 25 O 5.617371 5.971547 4.802079 2.573123 0.000000 26 H 5.345571 5.587580 4.463528 2.494704 0.941696 27 H 4.629858 5.800519 5.455056 3.734580 2.035991 28 O 6.569026 6.885793 5.602502 3.369160 2.472092 29 H 6.633983 6.844141 5.411695 3.027219 1.794211 30 H 5.754441 6.760608 6.192185 4.321069 3.107965 26 27 28 29 30 26 H 0.000000 27 H 2.369118 0.000000 28 O 3.365519 3.157091 0.000000 29 H 2.668441 3.037209 0.943574 0.000000 30 H 3.902324 2.306955 2.021979 2.608496 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 -0.799278 -1.763237 0.484667 2 6 0 0.591627 -1.236693 0.202240 3 6 0 1.517046 -1.174901 1.175690 4 6 0 2.755258 -0.724154 0.920420 5 6 0 3.084472 -0.328884 -0.317949 6 6 0 2.168594 -0.380375 -1.297026 7 6 0 0.931123 -0.826421 -1.033082 8 1 0 0.191121 -0.861401 -1.849802 9 1 0 2.436266 -0.060104 -2.319018 10 1 0 4.104246 0.035927 -0.532196 11 1 0 3.505082 -0.683528 1.728592 12 1 0 1.264488 -1.502646 2.198653 13 6 0 -1.835530 -0.629987 0.593511 14 6 0 -1.169341 0.697687 0.301655 15 6 0 -0.939702 1.094598 -0.962298 16 6 0 -0.315151 2.255592 -1.216860 17 6 0 0.091025 3.035139 -0.204076 18 6 0 -0.133505 2.649812 1.060615 19 6 0 -0.757144 1.487938 1.308415 20 1 0 -0.925862 1.183801 2.355511 21 1 0 0.195645 3.285583 1.901085 22 1 0 0.606723 3.988988 -0.412505 23 1 0 -0.131494 2.567227 -2.259778 24 1 0 -1.255438 0.463954 -1.810074 25 8 0 -2.886119 -0.853586 -0.318119 26 1 0 -3.291519 -0.013929 -0.450093 27 1 0 -2.291751 -0.608755 1.613730 28 8 0 -1.204802 -2.653160 -0.532469 29 1 0 -2.013594 -2.316182 -0.882659 30 1 0 -0.803523 -2.361646 1.427734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6733540 0.6438246 0.4296889 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1119.3916966114 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 2.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.952013453 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.9991 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1344139780 words. Actual scratch disk usage= 1329806340 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1026682809D+00 E2= -0.2913792880D+00 alpha-beta T2 = 0.5222312656D+00 E2= -0.1558445561D+01 beta-beta T2 = 0.1026682809D+00 E2= -0.2913792880D+00 ANorm= 0.1314369745D+01 E2 = -0.2141204137D+01 EUMP2 = -0.69009321759030D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-03 Max=3.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.83D-04 Max=9.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=5.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=3.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.39D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-05 Max=4.84D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.85D-06 Max=1.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.97D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.88D-07 Max=1.85D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-07 Max=4.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.37D-08 Max=1.66D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.31D-08 Max=7.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.90D-09 Max=2.75D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.81D-09 Max=6.07D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.17D-10 Max=1.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.08D-10 Max=8.41D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.01D-10 Max=2.23D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.42D-11 Max=6.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58540 -20.53765 -11.29751 -11.28333 -11.22908 Alpha occ. eigenvalues -- -11.22770 -11.22738 -11.22629 -11.22570 -11.22495 Alpha occ. eigenvalues -- -11.21489 -11.21403 -11.21320 -11.21237 -11.21188 Alpha occ. eigenvalues -- -11.20999 -1.40844 -1.34631 -1.19281 -1.17347 Alpha occ. eigenvalues -- -1.07447 -1.03502 -1.03224 -1.01727 -0.96933 Alpha occ. eigenvalues -- -0.86933 -0.84162 -0.82415 -0.82000 -0.78332 Alpha occ. eigenvalues -- -0.74249 -0.71452 -0.68801 -0.67797 -0.66500 Alpha occ. eigenvalues -- -0.64492 -0.62679 -0.61309 -0.60516 -0.58947 Alpha occ. eigenvalues -- -0.58220 -0.57616 -0.56044 -0.55657 -0.54766 Alpha occ. eigenvalues -- -0.51764 -0.49987 -0.49729 -0.48953 -0.47385 Alpha occ. eigenvalues -- -0.47092 -0.46920 -0.41887 -0.36261 -0.35242 Alpha occ. eigenvalues -- -0.32481 -0.31040 Alpha virt. eigenvalues -- 0.13160 0.13453 0.17528 0.18475 0.21083 Alpha virt. eigenvalues -- 0.22758 0.24169 0.24342 0.27757 0.28994 Alpha virt. eigenvalues -- 0.29822 0.30441 0.32443 0.32838 0.33549 Alpha virt. eigenvalues -- 0.34965 0.36309 0.37131 0.38850 0.39625 Alpha virt. eigenvalues -- 0.40763 0.42356 0.47600 0.47624 0.48683 Alpha virt. eigenvalues -- 0.49987 0.50949 0.51597 0.52143 0.53472 Alpha virt. eigenvalues -- 0.56025 0.58328 0.61114 0.64349 0.65669 Alpha virt. eigenvalues -- 0.71379 0.73426 0.73732 0.74079 0.75036 Alpha virt. eigenvalues -- 0.77192 0.79789 0.80936 0.81690 0.82122 Alpha virt. eigenvalues -- 0.82887 0.83303 0.83464 0.84198 0.84648 Alpha virt. eigenvalues -- 0.85400 0.86271 0.86481 0.88253 0.88759 Alpha virt. eigenvalues -- 0.91242 0.91715 0.92453 0.92898 0.94710 Alpha virt. eigenvalues -- 0.95620 0.98670 1.00832 1.03246 1.03688 Alpha virt. eigenvalues -- 1.05625 1.07227 1.07655 1.08215 1.08267 Alpha virt. eigenvalues -- 1.09694 1.10458 1.10910 1.12343 1.12810 Alpha virt. eigenvalues -- 1.13690 1.15085 1.15270 1.16173 1.18678 Alpha virt. eigenvalues -- 1.19848 1.20385 1.21655 1.23370 1.24858 Alpha virt. eigenvalues -- 1.26584 1.27039 1.28753 1.30720 1.31921 Alpha virt. eigenvalues -- 1.34118 1.34882 1.35743 1.38470 1.40590 Alpha virt. eigenvalues -- 1.42247 1.45857 1.46479 1.47936 1.49080 Alpha virt. eigenvalues -- 1.50418 1.51567 1.53033 1.55778 1.57569 Alpha virt. eigenvalues -- 1.62354 1.64080 1.67681 1.68849 1.69344 Alpha virt. eigenvalues -- 1.72466 1.73068 1.74771 1.76308 1.77110 Alpha virt. eigenvalues -- 1.79206 1.80137 1.80732 1.81683 1.83150 Alpha virt. eigenvalues -- 1.83301 1.86170 1.87591 1.96570 1.98011 Alpha virt. eigenvalues -- 2.00268 2.04498 2.07345 2.09752 2.10550 Alpha virt. eigenvalues -- 2.13301 2.15320 2.17665 2.18578 2.21144 Alpha virt. eigenvalues -- 2.24095 2.24664 2.26512 2.27068 2.29849 Alpha virt. eigenvalues -- 2.32192 2.33542 2.36090 2.37245 2.41810 Alpha virt. eigenvalues -- 2.44984 2.47651 2.48669 2.51423 2.52372 Alpha virt. eigenvalues -- 2.52996 2.53808 2.55911 2.56686 2.57812 Alpha virt. eigenvalues -- 2.59218 2.59845 2.62960 2.65623 2.68548 Alpha virt. eigenvalues -- 2.68825 2.69836 2.70648 2.71739 2.74843 Alpha virt. eigenvalues -- 2.77741 2.79594 2.82852 2.83991 2.88292 Alpha virt. eigenvalues -- 2.93464 2.94141 2.95102 2.97915 3.01548 Alpha virt. eigenvalues -- 3.07578 3.10934 3.12392 3.15072 3.16025 Alpha virt. eigenvalues -- 3.16528 3.18155 3.19397 3.22175 3.22369 Alpha virt. eigenvalues -- 3.24108 3.24595 3.27311 3.28626 3.39544 Alpha virt. eigenvalues -- 3.51261 3.51665 3.55652 3.94921 3.97300 Alpha virt. eigenvalues -- 4.23888 4.52400 4.53839 4.55178 4.57892 Alpha virt. eigenvalues -- 4.58140 4.64834 4.70007 4.76138 4.78048 Alpha virt. eigenvalues -- 4.85626 4.93708 5.02912 5.18321 5.29464 Alpha virt. eigenvalues -- 5.38489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785953 0.333970 -0.039564 0.003838 0.000165 0.002104 2 C 0.333970 4.909604 0.578889 -0.031035 -0.044430 -0.027375 3 C -0.039564 0.578889 4.913289 0.543222 -0.041130 -0.052308 4 C 0.003838 -0.031035 0.543222 4.881393 0.570829 -0.036959 5 C 0.000165 -0.044430 -0.041130 0.570829 4.870241 0.558651 6 C 0.002104 -0.027375 -0.052308 -0.036959 0.558651 4.877991 7 C -0.028845 0.553168 -0.039251 -0.053521 -0.039132 0.547246 8 H -0.003581 -0.033202 0.003161 0.000323 0.002597 -0.029690 9 H -0.000119 0.001908 0.000493 0.002776 -0.030696 0.380388 10 H 0.000008 0.000436 0.002847 -0.030968 0.379618 -0.031489 11 H -0.000127 0.002009 -0.029796 0.379572 -0.030969 0.002856 12 H -0.002955 -0.035253 0.376665 -0.030055 0.002826 0.000302 13 C 0.317681 -0.064536 0.001056 -0.000211 0.000025 0.000035 14 C -0.059939 -0.025702 -0.001485 -0.000034 0.000307 -0.000906 15 C -0.010702 -0.009203 0.000946 0.000096 0.000210 -0.001659 16 C -0.000096 -0.000743 0.000024 0.000052 0.000012 -0.000826 17 C 0.000025 0.000362 0.000036 -0.000007 -0.000199 0.000262 18 C -0.000182 0.000291 0.000066 -0.000280 0.000003 0.000277 19 C -0.000883 -0.003081 -0.001301 0.000308 0.000082 -0.000076 20 H 0.000032 0.000138 0.000247 0.000021 0.000001 -0.000005 21 H 0.000003 0.000000 -0.000014 0.000003 0.000001 0.000001 22 H 0.000000 -0.000001 0.000000 0.000000 0.000002 -0.000005 23 H 0.000001 0.000009 -0.000001 0.000000 0.000002 0.000035 24 H 0.000279 -0.000198 -0.000072 0.000006 -0.000015 0.000413 25 O -0.029829 0.000060 -0.000015 0.000001 0.000000 0.000007 26 H 0.005743 -0.000076 -0.000004 0.000000 0.000000 -0.000001 27 H -0.042419 0.003120 0.000145 0.000010 -0.000001 0.000004 28 O 0.227176 -0.071940 0.000323 -0.000040 -0.000011 0.000750 29 H -0.033640 0.003655 -0.000031 0.000003 0.000000 0.000012 30 H 0.431934 -0.076195 0.001191 0.000358 -0.000035 0.000058 7 8 9 10 11 12 1 C -0.028845 -0.003581 -0.000119 0.000008 -0.000127 -0.002955 2 C 0.553168 -0.033202 0.001908 0.000436 0.002009 -0.035253 3 C -0.039251 0.003161 0.000493 0.002847 -0.029796 0.376665 4 C -0.053521 0.000323 0.002776 -0.030968 0.379572 -0.030055 5 C -0.039132 0.002597 -0.030696 0.379618 -0.030969 0.002826 6 C 0.547246 -0.029690 0.380388 -0.031489 0.002856 0.000302 7 C 4.959077 0.377890 -0.030907 0.002899 0.000421 0.003355 8 H 0.377890 0.478745 -0.002248 -0.000145 0.000017 -0.000146 9 H -0.030907 -0.002248 0.488980 -0.002567 -0.000145 0.000016 10 H 0.002899 -0.000145 -0.002567 0.489640 -0.002648 -0.000144 11 H 0.000421 0.000017 -0.000145 -0.002648 0.488729 -0.002611 12 H 0.003355 -0.000146 0.000016 -0.000144 -0.002611 0.493626 13 C -0.009044 0.001766 -0.000001 0.000000 0.000003 0.000066 14 C -0.009237 -0.001982 0.000017 0.000001 -0.000002 0.000215 15 C -0.039178 -0.003567 -0.000004 0.000002 -0.000001 -0.000015 16 C -0.002902 0.000229 0.000124 0.000001 0.000000 -0.000001 17 C 0.000001 -0.000016 0.000013 0.000000 0.000000 0.000001 18 C 0.000340 0.000005 -0.000001 -0.000001 0.000002 -0.000001 19 C -0.000093 -0.000143 -0.000002 0.000000 -0.000005 0.000072 20 H -0.000022 -0.000001 0.000000 0.000000 -0.000001 0.000096 21 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000002 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H 0.000059 -0.000002 0.000047 0.000000 0.000000 0.000000 24 H -0.006428 -0.002143 -0.000019 0.000000 0.000000 0.000000 25 O 0.000734 -0.000366 0.000000 0.000000 0.000000 -0.000001 26 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000013 -0.000037 0.000000 0.000000 0.000000 -0.000101 28 O 0.006228 0.005303 0.000000 0.000000 0.000001 0.000030 29 H -0.000128 -0.000180 0.000000 0.000000 0.000000 -0.000003 30 H 0.004362 0.000123 0.000002 0.000000 -0.000007 0.003349 13 14 15 16 17 18 1 C 0.317681 -0.059939 -0.010702 -0.000096 0.000025 -0.000182 2 C -0.064536 -0.025702 -0.009203 -0.000743 0.000362 0.000291 3 C 0.001056 -0.001485 0.000946 0.000024 0.000036 0.000066 4 C -0.000211 -0.000034 0.000096 0.000052 -0.000007 -0.000280 5 C 0.000025 0.000307 0.000210 0.000012 -0.000199 0.000003 6 C 0.000035 -0.000906 -0.001659 -0.000826 0.000262 0.000277 7 C -0.009044 -0.009237 -0.039178 -0.002902 0.000001 0.000340 8 H 0.001766 -0.001982 -0.003567 0.000229 -0.000016 0.000005 9 H -0.000001 0.000017 -0.000004 0.000124 0.000013 -0.000001 10 H 0.000000 0.000001 0.000002 0.000001 0.000000 -0.000001 11 H 0.000003 -0.000002 -0.000001 0.000000 0.000000 0.000002 12 H 0.000066 0.000215 -0.000015 -0.000001 0.000001 -0.000001 13 C 4.842496 0.350530 -0.039512 0.001654 0.000272 0.003485 14 C 0.350530 4.963518 0.548913 -0.035958 -0.044433 -0.031958 15 C -0.039512 0.548913 5.020511 0.543088 -0.038720 -0.052763 16 C 0.001654 -0.035958 0.543088 4.867849 0.563375 -0.036188 17 C 0.000272 -0.044433 -0.038720 0.563375 4.867956 0.565885 18 C 0.003485 -0.031958 -0.052763 -0.036188 0.565885 4.873706 19 C -0.040657 0.571450 -0.038089 -0.050539 -0.041445 0.548090 20 H -0.002661 -0.038137 0.003193 0.000282 0.002860 -0.028440 21 H -0.000120 0.002138 0.000372 0.002854 -0.030105 0.379049 22 H 0.000008 0.000433 0.002968 -0.031003 0.379544 -0.030254 23 H -0.000122 0.002125 -0.031246 0.380142 -0.029589 0.002726 24 H -0.004012 -0.036687 0.380929 -0.026339 0.002542 0.000274 25 O 0.174556 -0.046758 -0.003812 0.000618 -0.000003 -0.000069 26 H -0.026000 0.001732 0.002925 -0.000238 -0.000040 -0.000076 27 H 0.428191 -0.069618 0.005298 0.000072 -0.000028 0.000344 28 O -0.029616 -0.000792 0.000960 0.000020 0.000000 0.000002 29 H -0.013997 0.000788 0.000281 0.000012 0.000000 0.000001 30 H -0.045591 0.003532 0.000014 0.000007 -0.000001 0.000009 19 20 21 22 23 24 1 C -0.000883 0.000032 0.000003 0.000000 0.000001 0.000279 2 C -0.003081 0.000138 0.000000 -0.000001 0.000009 -0.000198 3 C -0.001301 0.000247 -0.000014 0.000000 -0.000001 -0.000072 4 C 0.000308 0.000021 0.000003 0.000000 0.000000 0.000006 5 C 0.000082 0.000001 0.000001 0.000002 0.000002 -0.000015 6 C -0.000076 -0.000005 0.000001 -0.000005 0.000035 0.000413 7 C -0.000093 -0.000022 -0.000002 0.000002 0.000059 -0.006428 8 H -0.000143 -0.000001 0.000000 0.000000 -0.000002 -0.002143 9 H -0.000002 0.000000 0.000000 -0.000001 0.000047 -0.000019 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000005 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H 0.000072 0.000096 -0.000001 0.000000 0.000000 0.000000 13 C -0.040657 -0.002661 -0.000120 0.000008 -0.000122 -0.004012 14 C 0.571450 -0.038137 0.002138 0.000433 0.002125 -0.036687 15 C -0.038089 0.003193 0.000372 0.002968 -0.031246 0.380929 16 C -0.050539 0.000282 0.002854 -0.031003 0.380142 -0.026339 17 C -0.041445 0.002860 -0.030105 0.379544 -0.029589 0.002542 18 C 0.548090 -0.028440 0.379049 -0.030254 0.002726 0.000274 19 C 4.900799 0.379160 -0.029289 0.002815 0.000507 0.003056 20 H 0.379160 0.485387 -0.002593 -0.000140 0.000015 -0.000136 21 H -0.029289 -0.002593 0.479456 -0.002510 -0.000138 0.000015 22 H 0.002815 -0.000140 -0.002510 0.480540 -0.002521 -0.000137 23 H 0.000507 0.000015 -0.000138 -0.002521 0.480220 -0.002162 24 H 0.003056 -0.000136 0.000015 -0.000137 -0.002162 0.464174 25 O 0.002457 0.000034 0.000000 0.000000 0.000002 0.006140 26 H 0.000536 0.000024 0.000000 0.000000 0.000006 0.000173 27 H 0.000059 0.003179 -0.000007 0.000000 0.000002 0.000165 28 O -0.000010 -0.000002 0.000000 0.000000 0.000000 0.000145 29 H -0.000026 0.000000 0.000000 0.000000 0.000000 0.000152 30 H 0.000298 -0.000099 0.000000 0.000000 0.000000 -0.000006 25 26 27 28 29 30 1 C -0.029829 0.005743 -0.042419 0.227176 -0.033640 0.431934 2 C 0.000060 -0.000076 0.003120 -0.071940 0.003655 -0.076195 3 C -0.000015 -0.000004 0.000145 0.000323 -0.000031 0.001191 4 C 0.000001 0.000000 0.000010 -0.000040 0.000003 0.000358 5 C 0.000000 0.000000 -0.000001 -0.000011 0.000000 -0.000035 6 C 0.000007 -0.000001 0.000004 0.000750 0.000012 0.000058 7 C 0.000734 0.000002 -0.000013 0.006228 -0.000128 0.004362 8 H -0.000366 0.000000 -0.000037 0.005303 -0.000180 0.000123 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000007 12 H -0.000001 0.000000 -0.000101 0.000030 -0.000003 0.003349 13 C 0.174556 -0.026000 0.428191 -0.029616 -0.013997 -0.045591 14 C -0.046758 0.001732 -0.069618 -0.000792 0.000788 0.003532 15 C -0.003812 0.002925 0.005298 0.000960 0.000281 0.000014 16 C 0.000618 -0.000238 0.000072 0.000020 0.000012 0.000007 17 C -0.000003 -0.000040 -0.000028 0.000000 0.000000 -0.000001 18 C -0.000069 -0.000076 0.000344 0.000002 0.000001 0.000009 19 C 0.002457 0.000536 0.000059 -0.000010 -0.000026 0.000298 20 H 0.000034 0.000024 0.003179 -0.000002 0.000000 -0.000099 21 H 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000006 0.000002 0.000000 0.000000 0.000000 24 H 0.006140 0.000173 0.000165 0.000145 0.000152 -0.000006 25 O 8.464328 0.263693 -0.039737 -0.026086 0.022511 0.001470 26 H 0.263693 0.292732 -0.000917 0.000590 -0.000747 -0.000186 27 H -0.039737 -0.000917 0.534281 0.001762 0.000965 -0.003669 28 O -0.026086 0.000590 0.001762 8.440293 0.266401 -0.039636 29 H 0.022511 -0.000747 0.000965 0.266401 0.262389 0.003605 30 H 0.001470 -0.000186 -0.003669 -0.039636 0.003605 0.537279 Mulliken charges: 1 1 C 0.143968 2 C 0.035352 3 C -0.217628 4 C -0.199701 5 C -0.198953 6 C -0.190094 7 C -0.197080 8 H 0.207288 9 H 0.191946 10 H 0.192511 11 H 0.192700 12 H 0.190667 13 C 0.154256 14 C -0.042072 15 C -0.242234 16 C -0.175584 17 C -0.198545 18 C -0.194344 19 C -0.204052 20 H 0.197568 21 H 0.200887 22 H 0.200260 23 H 0.199886 24 H 0.219888 25 O -0.789931 26 H 0.460129 27 H 0.178951 28 O -0.781849 29 H 0.487977 30 H 0.177834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321802 2 C 0.035352 3 C -0.026961 4 C -0.007001 5 C -0.006442 6 C 0.001851 7 C 0.010208 13 C 0.333207 14 C -0.042072 15 C -0.022345 16 C 0.024302 17 C 0.001715 18 C 0.006542 19 C -0.006484 25 O -0.329802 28 O -0.293872 Electronic spatial extent (au): = 2892.9182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5002 Y= 3.5852 Z= 0.8447 Tot= 3.7171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4469 YY= -102.4095 ZZ= -84.5922 XY= -0.0880 XZ= 0.1159 YZ= -4.2590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7026 YY= -10.2599 ZZ= 7.5573 XY= -0.0880 XZ= 0.1159 YZ= -4.2590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6165 YYY= 32.7016 ZZZ= -3.8732 XYY= 4.8391 XXY= 5.7285 XXZ= -3.0643 XZZ= -6.8659 YZZ= -1.6361 YYZ= 8.1538 XYZ= -1.5911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1544.4803 YYYY= -1637.9116 ZZZZ= -569.0527 XXXY= 15.7158 XXXZ= 26.7970 YYYX= 60.4339 YYYZ= -14.2211 ZZZX= 8.2129 ZZZY= -0.8154 XXYY= -582.9399 XXZZ= -355.2089 YYZZ= -345.5708 XXYZ= -6.5610 YYXZ= 5.1585 ZZXY= 17.0731 N-N= 1.119391696611D+03 E-N=-3.848653771954D+03 KE= 6.885803234164D+02 Calling FoFJK, ICntrl= 10002127 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 0.007709092 0.017692374 -0.008341059 2 6 0.006413541 0.008040082 -0.057238867 3 6 0.060265835 -0.000749307 -0.035923998 4 6 0.062138351 -0.000926119 0.036744711 5 6 0.000658029 0.000752697 0.074003946 6 6 -0.060532763 0.001932976 0.032504896 7 6 -0.063392702 0.007897172 -0.031518155 8 1 0.012523038 0.007802774 0.005791487 9 1 0.008152934 -0.000481020 -0.005469350 10 1 0.000329525 -0.000070052 -0.009947439 11 1 -0.007925960 0.000127094 -0.005088698 12 1 -0.007600608 0.000855582 0.002756266 13 6 0.017664122 -0.029466441 0.005694554 14 6 0.015550655 0.024509562 -0.050616025 15 6 -0.056877574 0.034847503 -0.026495320 16 6 -0.063995303 0.000360356 0.027117453 17 6 -0.014482075 -0.045281741 0.057117323 18 6 0.052371813 -0.043854042 0.024396681 19 6 0.063523441 -0.000733786 -0.029214814 20 1 -0.008055087 0.000710584 0.002022780 21 1 -0.007281828 0.006163783 -0.003388511 22 1 0.002244517 0.006099220 -0.007931360 23 1 0.008775070 0.000463274 -0.004625605 24 1 0.006986338 -0.010225466 -0.001105686 25 8 -0.000385745 0.033279353 -0.008086582 26 1 -0.015885691 -0.029601504 -0.004803417 27 1 -0.003979811 0.004278456 0.011043250 28 8 0.012926443 0.027795316 0.022346346 29 1 -0.022164949 -0.014812762 -0.020420734 30 1 -0.005672650 -0.007405915 0.008675926 ------------------------------------------------------------------- Cartesian Forces: Max 0.074003946 RMS 0.027049413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.063624922 RMS 0.020403394 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00583 0.00583 0.01546 0.01575 Eigenvalues --- 0.01905 0.01910 0.02823 0.02826 0.02835 Eigenvalues --- 0.02836 0.02839 0.02841 0.02850 0.02851 Eigenvalues --- 0.02857 0.02861 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02869 0.04749 0.05013 Eigenvalues --- 0.05351 0.05418 0.07921 0.08155 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17256 0.17695 0.19935 0.20005 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23473 Eigenvalues --- 0.23477 0.24984 0.24999 0.28567 0.30968 Eigenvalues --- 0.30970 0.31790 0.31879 0.33224 0.33238 Eigenvalues --- 0.33238 0.33250 0.33258 0.33301 0.33315 Eigenvalues --- 0.33332 0.33376 0.33390 0.43842 0.44188 Eigenvalues --- 0.50011 0.50027 0.50270 0.50320 0.56244 Eigenvalues --- 0.56287 0.56533 0.56600 0.56710 0.56774 Eigenvalues --- 0.56900 0.56934 0.59162 0.59604 RFO step: Lambda=-1.27000456D-01 EMin= 2.44037659D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.27624401 RMS(Int)= 0.00570589 Iteration 2 RMS(Cart)= 0.02411176 RMS(Int)= 0.00048119 Iteration 3 RMS(Cart)= 0.00021539 RMS(Int)= 0.00047772 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00047772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86069 0.00661 0.00000 0.00979 0.00979 2.87049 R2 2.90915 0.04783 0.00000 0.07494 0.07494 2.98409 R3 2.66644 0.01405 0.00000 0.01607 0.01607 2.68251 R4 2.11065 -0.01028 0.00000 -0.01491 -0.01491 2.09575 R5 2.54084 0.06104 0.00000 0.05717 0.05717 2.59800 R6 2.54209 0.06016 0.00000 0.05644 0.05644 2.59853 R7 2.53639 0.06214 0.00000 0.05792 0.05791 2.59431 R8 2.08526 -0.00799 0.00000 -0.01123 -0.01123 2.07404 R9 2.53405 0.06123 0.00000 0.05696 0.05695 2.59100 R10 2.08473 -0.00941 0.00000 -0.01322 -0.01322 2.07151 R11 2.53539 0.06362 0.00000 0.05929 0.05929 2.59468 R12 2.08635 -0.00995 0.00000 -0.01400 -0.01400 2.07235 R13 2.53530 0.06060 0.00000 0.05633 0.05633 2.59163 R14 2.08615 -0.00980 0.00000 -0.01379 -0.01379 2.07236 R15 2.08372 -0.01379 0.00000 -0.01934 -0.01934 2.06438 R16 2.86074 0.00783 0.00000 0.01160 0.01160 2.87234 R17 2.66230 0.02096 0.00000 0.02383 0.02383 2.68613 R18 2.11230 -0.01050 0.00000 -0.01526 -0.01526 2.09704 R19 2.54086 0.06219 0.00000 0.05823 0.05824 2.59909 R20 2.54094 0.06141 0.00000 0.05756 0.05757 2.59851 R21 2.53728 0.05996 0.00000 0.05588 0.05589 2.59317 R22 2.08396 -0.01099 0.00000 -0.01542 -0.01542 2.06853 R23 2.53421 0.06333 0.00000 0.05886 0.05886 2.59307 R24 2.08601 -0.00991 0.00000 -0.01394 -0.01394 2.07207 R25 2.53416 0.06272 0.00000 0.05834 0.05834 2.59250 R26 2.08660 -0.01025 0.00000 -0.01443 -0.01443 2.07217 R27 2.53553 0.06199 0.00000 0.05771 0.05771 2.59324 R28 2.08636 -0.01012 0.00000 -0.01425 -0.01425 2.07211 R29 2.08502 -0.00818 0.00000 -0.01149 -0.01149 2.07353 R30 1.77955 0.03365 0.00000 0.03009 0.03009 1.80964 R31 1.78310 0.03349 0.00000 0.03014 0.03014 1.81323 A1 1.95586 0.04614 0.00000 0.09798 0.09822 2.05408 A2 1.92725 -0.02183 0.00000 -0.03383 -0.03675 1.89049 A3 1.92557 -0.01588 0.00000 -0.04490 -0.04375 1.88182 A4 1.89841 0.00271 0.00000 0.01934 0.01861 1.91703 A5 1.90937 -0.02336 0.00000 -0.05738 -0.05592 1.85345 A6 1.84383 0.00998 0.00000 0.01380 0.01318 1.85701 A7 2.10983 -0.01153 0.00000 -0.01955 -0.01960 2.09023 A8 2.10516 0.01195 0.00000 0.02072 0.02066 2.12582 A9 2.06819 -0.00045 0.00000 -0.00128 -0.00134 2.06685 A10 2.10911 0.00197 0.00000 0.00350 0.00349 2.11260 A11 2.09439 -0.00232 0.00000 -0.00475 -0.00475 2.08963 A12 2.07967 0.00035 0.00000 0.00128 0.00128 2.08095 A13 2.09568 -0.00120 0.00000 -0.00191 -0.00192 2.09376 A14 2.09447 0.00015 0.00000 -0.00006 -0.00006 2.09441 A15 2.09302 0.00105 0.00000 0.00196 0.00196 2.09498 A16 2.08864 -0.00141 0.00000 -0.00211 -0.00212 2.08653 A17 2.09830 0.00039 0.00000 0.00035 0.00035 2.09864 A18 2.09625 0.00101 0.00000 0.00175 0.00174 2.09799 A19 2.09305 0.00174 0.00000 0.00343 0.00343 2.09649 A20 2.09315 -0.00015 0.00000 -0.00008 -0.00009 2.09306 A21 2.09697 -0.00160 0.00000 -0.00336 -0.00336 2.09361 A22 2.11162 -0.00062 0.00000 -0.00149 -0.00151 2.11011 A23 2.09570 -0.00072 0.00000 -0.00160 -0.00163 2.09407 A24 2.07583 0.00132 0.00000 0.00299 0.00296 2.07879 A25 1.91321 0.05703 0.00000 0.12006 0.12069 2.03389 A26 1.91705 -0.01480 0.00000 -0.02022 -0.02152 1.89553 A27 1.93184 -0.02341 0.00000 -0.05858 -0.05780 1.87404 A28 1.92049 -0.01606 0.00000 -0.02116 -0.02232 1.89817 A29 1.91656 -0.01771 0.00000 -0.04042 -0.03890 1.87767 A30 1.86425 0.01304 0.00000 0.01625 0.01479 1.87903 A31 2.11214 0.00547 0.00000 0.00972 0.00965 2.12179 A32 2.10133 -0.00554 0.00000 -0.00917 -0.00925 2.09209 A33 2.06917 0.00023 0.00000 0.00011 0.00006 2.06923 A34 2.10938 -0.00033 0.00000 -0.00100 -0.00101 2.10838 A35 2.10013 -0.00126 0.00000 -0.00269 -0.00272 2.09741 A36 2.07363 0.00161 0.00000 0.00378 0.00376 2.07739 A37 2.09479 0.00091 0.00000 0.00173 0.00174 2.09653 A38 2.09512 -0.00117 0.00000 -0.00247 -0.00247 2.09265 A39 2.09326 0.00026 0.00000 0.00074 0.00074 2.09401 A40 2.08805 -0.00076 0.00000 -0.00100 -0.00101 2.08704 A41 2.09561 0.00069 0.00000 0.00119 0.00119 2.09680 A42 2.09952 0.00007 0.00000 -0.00020 -0.00020 2.09933 A43 2.09533 -0.00060 0.00000 -0.00078 -0.00078 2.09455 A44 2.09734 0.00025 0.00000 0.00028 0.00028 2.09762 A45 2.09051 0.00035 0.00000 0.00050 0.00050 2.09101 A46 2.10963 0.00056 0.00000 0.00095 0.00095 2.11058 A47 2.09634 -0.00184 0.00000 -0.00400 -0.00400 2.09234 A48 2.07721 0.00128 0.00000 0.00304 0.00303 2.08024 A49 1.84440 0.00787 0.00000 0.01773 0.01773 1.86213 A50 1.86360 0.00441 0.00000 0.00994 0.00994 1.87354 D1 1.80615 -0.01557 0.00000 -0.06499 -0.06489 1.74126 D2 -1.34186 -0.02006 0.00000 -0.08483 -0.08473 -1.42659 D3 -2.35773 0.00411 0.00000 0.00297 0.00219 -2.35554 D4 0.77745 -0.00037 0.00000 -0.01687 -0.01766 0.75979 D5 -0.32600 -0.00628 0.00000 -0.02732 -0.02662 -0.35262 D6 2.80918 -0.01076 0.00000 -0.04716 -0.04647 2.76271 D7 0.05858 0.00228 0.00000 0.01230 0.01282 0.07140 D8 2.17071 0.00927 0.00000 0.04960 0.05066 2.22136 D9 -2.05812 0.00199 0.00000 0.02161 0.02353 -2.03459 D10 -2.07722 -0.00242 0.00000 -0.02297 -0.02461 -2.10182 D11 0.03491 0.00457 0.00000 0.01433 0.01323 0.04814 D12 2.08926 -0.00270 0.00000 -0.01365 -0.01389 2.07537 D13 2.19994 -0.00318 0.00000 -0.01905 -0.01986 2.18008 D14 -1.97112 0.00381 0.00000 0.01825 0.01797 -1.95315 D15 0.08323 -0.00347 0.00000 -0.00973 -0.00915 0.07408 D16 -2.15302 -0.02336 0.00000 -0.05914 -0.05850 -2.21152 D17 0.00000 0.02191 0.00000 0.05427 0.05352 0.05352 D18 2.04819 0.00130 0.00000 0.00422 0.00434 2.05253 D19 3.12639 -0.00100 0.00000 -0.00488 -0.00465 3.12174 D20 -0.00897 -0.00186 0.00000 -0.00849 -0.00830 -0.01727 D21 -0.00892 0.00334 0.00000 0.01446 0.01445 0.00552 D22 3.13890 0.00248 0.00000 0.01085 0.01080 -3.13349 D23 -3.12109 0.00158 0.00000 0.00712 0.00733 -3.11375 D24 0.01123 -0.00153 0.00000 -0.00574 -0.00556 0.00567 D25 0.01424 -0.00283 0.00000 -0.01232 -0.01232 0.00192 D26 -3.13663 -0.00594 0.00000 -0.02519 -0.02521 3.12134 D27 -0.00092 -0.00154 0.00000 -0.00663 -0.00659 -0.00751 D28 -3.13687 -0.00097 0.00000 -0.00418 -0.00418 -3.14105 D29 3.13450 -0.00070 0.00000 -0.00307 -0.00298 3.13152 D30 -0.00146 -0.00013 0.00000 -0.00062 -0.00057 -0.00203 D31 0.00567 -0.00086 0.00000 -0.00368 -0.00370 0.00197 D32 -3.13441 0.00060 0.00000 0.00252 0.00250 -3.13191 D33 -3.14156 -0.00143 0.00000 -0.00614 -0.00612 3.13551 D34 0.00155 0.00002 0.00000 0.00006 0.00009 0.00163 D35 -0.00043 0.00137 0.00000 0.00583 0.00581 0.00537 D36 -3.13702 0.00194 0.00000 0.00824 0.00827 -3.12876 D37 3.13965 -0.00008 0.00000 -0.00037 -0.00040 3.13925 D38 0.00306 0.00048 0.00000 0.00204 0.00206 0.00512 D39 -0.00969 0.00049 0.00000 0.00227 0.00232 -0.00738 D40 3.14107 0.00358 0.00000 0.01502 0.01512 -3.12699 D41 3.12689 -0.00007 0.00000 -0.00013 -0.00013 3.12676 D42 -0.00553 0.00302 0.00000 0.01261 0.01267 0.00714 D43 1.40009 0.01429 0.00000 0.06952 0.06981 1.46990 D44 -1.70578 0.00935 0.00000 0.04768 0.04797 -1.65781 D45 -0.70996 0.00640 0.00000 0.03134 0.03126 -0.67870 D46 2.46736 0.00146 0.00000 0.00950 0.00942 2.47678 D47 -2.75720 0.01060 0.00000 0.04820 0.04798 -2.70922 D48 0.42011 0.00566 0.00000 0.02636 0.02614 0.44625 D49 -2.77212 -0.02659 0.00000 -0.06497 -0.06470 -2.83682 D50 -0.66438 0.02445 0.00000 0.05756 0.05710 -0.60729 D51 1.41513 0.00206 0.00000 0.00704 0.00723 1.42236 D52 -3.10894 -0.00251 0.00000 -0.01137 -0.01148 -3.12042 D53 0.02338 0.00020 0.00000 -0.00016 -0.00027 0.02311 D54 -0.00243 0.00223 0.00000 0.00989 0.00989 0.00747 D55 3.12990 0.00493 0.00000 0.02110 0.02111 -3.13218 D56 3.11016 0.00188 0.00000 0.00823 0.00811 3.11827 D57 -0.02724 0.00255 0.00000 0.01117 0.01107 -0.01617 D58 0.00342 -0.00305 0.00000 -0.01328 -0.01328 -0.00985 D59 -3.13398 -0.00238 0.00000 -0.01034 -0.01032 3.13888 D60 0.00231 -0.00006 0.00000 -0.00053 -0.00055 0.00176 D61 3.13913 0.00026 0.00000 0.00090 0.00090 3.14004 D62 -3.13015 -0.00271 0.00000 -0.01154 -0.01160 3.14143 D63 0.00667 -0.00239 0.00000 -0.01011 -0.01015 -0.00348 D64 -0.00311 -0.00133 0.00000 -0.00563 -0.00562 -0.00873 D65 3.13921 -0.00008 0.00000 -0.00028 -0.00027 3.13894 D66 -3.13994 -0.00164 0.00000 -0.00705 -0.00707 3.13618 D67 0.00237 -0.00039 0.00000 -0.00170 -0.00171 0.00066 D68 0.00409 0.00051 0.00000 0.00227 0.00228 0.00637 D69 -3.13982 0.00130 0.00000 0.00558 0.00557 -3.13425 D70 -3.13822 -0.00074 0.00000 -0.00310 -0.00309 -3.14131 D71 0.00105 0.00005 0.00000 0.00022 0.00021 0.00125 D72 -0.00430 0.00171 0.00000 0.00733 0.00731 0.00301 D73 3.13315 0.00104 0.00000 0.00441 0.00436 3.13751 D74 3.13961 0.00093 0.00000 0.00403 0.00403 -3.13955 D75 -0.00613 0.00026 0.00000 0.00111 0.00108 -0.00505 Item Value Threshold Converged? Maximum Force 0.063625 0.000450 NO RMS Force 0.020403 0.000300 NO Maximum Displacement 1.139066 0.001800 NO RMS Displacement 0.296512 0.001200 NO Predicted change in Energy=-6.427591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018255 -0.000775 0.088829 2 6 0 0.016987 0.155913 1.599310 3 6 0 1.224033 0.155873 2.257434 4 6 0 1.287964 0.318798 3.619079 5 6 0 0.136545 0.493784 4.342633 6 6 0 -1.074762 0.502138 3.696171 7 6 0 -1.130511 0.330079 2.336717 8 1 0 -2.101937 0.353369 1.837539 9 1 0 -1.998611 0.653686 4.267281 10 1 0 0.182933 0.633427 5.429357 11 1 0 2.259723 0.316515 4.126353 12 1 0 2.153866 0.026260 1.688937 13 6 0 -0.350466 -1.430697 -0.493024 14 6 0 -0.702019 -2.510142 0.517689 15 6 0 -1.980085 -2.650544 1.006062 16 6 0 -2.274666 -3.614919 1.936795 17 6 0 -1.289930 -4.453713 2.394648 18 6 0 -0.013267 -4.328172 1.908382 19 6 0 0.274132 -3.363494 0.975662 20 1 0 1.300610 -3.272488 0.598760 21 1 0 0.779780 -4.997664 2.262215 22 1 0 -1.524511 -5.222797 3.140228 23 1 0 -3.298382 -3.712824 2.317208 24 1 0 -2.779431 -1.991237 0.653144 25 8 0 -1.421272 -1.305785 -1.419448 26 1 0 -1.781611 -2.184317 -1.543429 27 1 0 0.542267 -1.775450 -1.054826 28 8 0 -0.924805 0.956169 -0.437926 29 1 0 -1.553193 0.482842 -0.987262 30 1 0 0.983599 0.267786 -0.303715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518995 0.000000 3 C 2.504130 1.374805 0.000000 4 C 3.777698 2.391941 1.372847 0.000000 5 C 4.285254 2.766636 2.375893 1.371101 0.000000 6 C 3.792367 2.389270 2.733921 2.371083 1.373044 7 C 2.529738 1.375083 2.362310 2.737445 2.378220 8 H 2.743198 2.141397 3.358183 3.829688 3.362442 9 H 4.670073 3.380603 3.830500 3.366584 2.142461 10 H 5.381815 3.863265 3.372394 2.144106 1.096641 11 H 4.646661 3.382544 2.142736 1.096197 2.141515 12 H 2.697997 2.142684 1.097533 2.135606 3.366046 13 C 1.579111 2.651455 3.544188 4.759682 5.227273 14 C 2.635977 2.965590 3.720756 4.645595 4.935277 15 C 3.422188 3.495203 4.439401 5.130789 5.049716 16 C 4.644180 4.425466 5.153890 5.567454 5.336987 17 C 5.173260 4.856877 5.252344 5.560722 5.505198 18 C 4.694375 4.494825 4.664697 5.119962 5.403635 19 C 3.489963 3.583474 3.864091 4.644867 5.121916 20 H 3.564203 3.795092 3.809294 4.692529 5.436583 21 H 5.507210 5.251728 5.172651 5.510362 5.907443 22 H 6.232925 5.803548 6.104417 6.232864 6.073235 23 H 5.431778 5.145306 5.951691 6.243670 5.796259 24 H 3.450287 3.650402 4.817837 5.538658 5.318888 25 O 2.438525 3.649390 4.759574 5.946931 6.234326 26 H 3.246775 4.311432 5.381166 6.506871 6.745167 27 H 2.184400 3.324232 3.894339 5.175647 5.869122 28 O 1.419523 2.382795 3.538777 4.664963 4.918741 29 H 1.935947 3.043469 4.283450 5.414560 5.591343 30 H 1.109021 2.137372 2.574843 3.934915 4.728333 6 7 8 9 10 6 C 0.000000 7 C 1.371433 0.000000 8 H 2.128787 1.092423 0.000000 9 H 1.096645 2.141354 2.450410 0.000000 10 H 2.145453 3.373660 4.266172 2.471835 0.000000 11 H 3.367240 3.833624 4.925861 4.273986 2.472106 12 H 3.831382 3.361407 4.270942 4.927939 4.271296 13 C 4.670097 3.422898 3.417904 5.451746 6.294420 14 C 4.394942 3.399900 3.449851 5.074484 5.898275 15 C 4.242134 3.372911 3.119246 4.642610 5.918501 16 C 4.635227 4.126989 3.973286 4.871176 6.023806 17 C 5.128423 4.786798 4.906910 5.485846 6.103916 18 C 5.258788 4.809470 5.126830 5.858745 6.087136 19 C 4.915669 4.179471 4.494843 5.669025 5.984906 20 H 5.429931 4.680740 5.124328 6.305374 6.311897 21 H 5.978576 5.660353 6.092470 6.608895 6.488158 22 H 5.769422 5.624527 5.755350 6.002339 6.515431 23 H 4.961041 4.587495 4.265618 4.955663 6.379258 24 H 4.287520 3.307848 2.712741 4.546128 6.202957 25 O 5.436746 4.107233 3.718072 6.042494 7.296585 26 H 5.930437 4.669224 4.239506 6.470371 7.772958 27 H 5.511276 4.328279 4.459760 6.378211 6.926503 28 O 4.161657 2.851832 2.631872 4.835652 5.979654 29 H 4.707846 3.354226 2.880518 5.276154 6.649046 30 H 4.504537 3.383078 3.756704 5.471425 5.800248 11 12 13 14 15 11 H 0.000000 12 H 2.456919 0.000000 13 C 5.586097 3.627031 0.000000 14 C 5.457505 3.995152 1.519977 0.000000 15 C 6.042817 4.972037 2.528032 1.375382 0.000000 16 C 6.388351 5.738599 3.791753 2.389062 1.372247 17 C 6.193054 5.694552 4.284842 2.765156 2.378215 18 C 5.626632 4.868850 3.778334 2.390322 2.738063 19 C 5.235637 3.941142 2.506564 1.375071 2.364470 20 H 5.122964 3.577467 2.703745 2.144356 3.363877 21 H 5.822863 5.239902 4.646724 3.380364 3.834546 22 H 6.780623 6.571857 5.381350 3.861697 3.373233 23 H 7.099374 6.640970 4.668588 3.380209 2.141366 24 H 6.540793 5.429602 2.743680 2.145519 1.094619 25 O 6.851094 4.921180 1.421440 2.391715 2.829090 26 H 7.398174 5.551831 1.928594 2.349445 2.599359 27 H 5.845561 3.656726 1.109706 2.135608 3.372730 28 O 5.602055 3.855709 2.455612 3.602519 4.025804 29 H 6.380835 4.594866 2.313538 3.456491 3.738140 30 H 4.610463 2.323472 2.168042 3.351551 4.360687 16 17 18 19 20 16 C 0.000000 17 C 1.372192 0.000000 18 C 2.371384 1.371891 0.000000 19 C 2.735574 2.376634 1.372286 0.000000 20 H 3.832779 3.366215 2.134443 1.097266 0.000000 21 H 3.368608 2.144089 1.096513 2.140423 2.452464 22 H 2.143888 1.096543 2.145148 3.373051 4.271308 23 H 1.096491 2.142147 3.367161 3.832053 4.929268 24 H 2.130468 3.363814 3.832565 3.363236 4.276832 25 O 4.162301 4.947124 4.710812 3.584008 3.917872 26 H 3.794955 4.571692 4.431496 3.458664 3.908091 27 H 4.502061 4.735917 3.950393 2.591652 2.355960 28 O 5.325061 6.117485 5.853232 4.700550 4.889655 29 H 5.085497 5.989675 5.822541 4.688975 4.976159 30 H 5.541802 5.894290 5.197108 3.914887 3.667219 21 22 23 24 25 21 H 0.000000 22 H 2.476155 0.000000 23 H 4.276124 2.470627 0.000000 24 H 4.929066 4.266544 2.449956 0.000000 25 O 5.659438 6.012012 4.824933 2.571007 0.000000 26 H 5.381317 5.588838 4.420571 2.420301 0.957619 27 H 4.630532 5.809841 5.465768 3.741310 2.051590 28 O 6.756071 7.165365 5.918119 3.649284 2.515214 29 H 6.785117 7.042110 5.618614 3.211800 1.844824 30 H 5.860930 6.949666 6.407016 4.492121 3.082919 26 27 28 29 30 26 H 0.000000 27 H 2.409630 0.000000 28 O 3.437864 3.161425 0.000000 29 H 2.734088 3.081461 0.959520 0.000000 30 H 3.898216 2.221205 2.033197 2.636057 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.691544 -1.733763 0.500078 2 6 0 1.460360 -0.459633 0.195347 3 6 0 2.067183 0.232094 1.216800 4 6 0 2.787985 1.373761 0.968303 5 6 0 2.918349 1.835338 -0.316169 6 6 0 2.322366 1.149843 -1.345804 7 6 0 1.596817 0.014966 -1.088004 8 1 0 1.141198 -0.525147 -1.921118 9 1 0 2.432741 1.506784 -2.376842 10 1 0 3.500671 2.741753 -0.520948 11 1 0 3.265261 1.911625 1.795683 12 1 0 1.978578 -0.131883 2.248424 13 6 0 -0.881303 -1.635498 0.600523 14 6 0 -1.498519 -0.282395 0.286695 15 6 0 -1.773972 0.101216 -1.005065 16 6 0 -2.308522 1.336468 -1.272406 17 6 0 -2.573738 2.208662 -0.246809 18 6 0 -2.310699 1.833496 1.046305 19 6 0 -1.778702 0.595706 1.307115 20 1 0 -1.570022 0.311037 2.346061 21 1 0 -2.525208 2.519965 1.874005 22 1 0 -2.998571 3.196752 -0.460354 23 1 0 -2.520970 1.627610 -2.307971 24 1 0 -1.569671 -0.580408 -1.836835 25 8 0 -1.452617 -2.609727 -0.262592 26 1 0 -2.366047 -2.355822 -0.397547 27 1 0 -1.164099 -1.899843 1.640522 28 8 0 1.052562 -2.713474 -0.461626 29 1 0 0.240726 -3.043825 -0.852102 30 1 0 1.040966 -2.114547 1.481320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6769716 0.5048567 0.3680674 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1072.8507623727 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 3.66D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.925155 0.012017 0.000837 -0.379398 Ang= 44.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.998390277 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1296228744 words. Actual scratch disk usage= 1281142152 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1033463951D+00 E2= -0.2889419148D+00 alpha-beta T2 = 0.5309065792D+00 E2= -0.1559465664D+01 beta-beta T2 = 0.1033463951D+00 E2= -0.2889419148D+00 ANorm= 0.1318180325D+01 E2 = -0.2137349494D+01 EUMP2 = -0.69013573977097D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.08D-03 Max=3.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.94D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.26D-04 Max=5.32D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.29D-05 Max=2.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.00D-05 Max=8.97D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.11D-05 Max=3.95D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.47D-06 Max=1.66D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-06 Max=4.29D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.01D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-07 Max=3.95D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.89D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-08 Max=3.93D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.04D-09 Max=2.53D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.31D-09 Max=7.19D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.21D-10 Max=2.11D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.91D-10 Max=7.72D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.91D-11 Max=1.64D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.14D-11 Max=3.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000448785 0.008493333 -0.006659998 2 6 0.002860952 -0.010816685 -0.025921949 3 6 0.026739026 -0.005316638 -0.015538602 4 6 0.027083915 -0.000822553 0.014167856 5 6 0.001227035 0.003974789 0.031460082 6 6 -0.024253436 0.003543155 0.015018555 7 6 -0.029882226 0.000095280 -0.014267606 8 1 0.004013374 0.000817874 -0.000434027 9 1 0.004580684 -0.001142151 -0.003424740 10 1 -0.000142533 -0.000689496 -0.005780414 11 1 -0.004666284 0.000176319 -0.002846898 12 1 -0.004414007 0.001090368 0.001870532 13 6 0.008696465 -0.017575974 0.006876069 14 6 0.012493044 0.022138770 -0.012923265 15 6 -0.025314431 0.019371843 -0.009413196 16 6 -0.027452805 -0.003004600 0.010014474 17 6 -0.007079090 -0.022388730 0.021534295 18 6 0.022588092 -0.018079106 0.009767341 19 6 0.030009994 0.002173317 -0.008789587 20 1 -0.004948395 0.000084487 0.000921535 21 1 -0.004260539 0.003493506 -0.001952076 22 1 0.001425623 0.004107144 -0.004068547 23 1 0.005317674 0.000908564 -0.002219333 24 1 0.004015264 -0.001389086 0.000655974 25 8 -0.000643501 0.021949813 -0.004265605 26 1 -0.006537092 -0.013540239 -0.003080013 27 1 -0.002815346 0.002504870 0.005277384 28 8 0.005282617 0.011703262 0.009883467 29 1 -0.009884697 -0.008550549 -0.010226067 30 1 -0.003590596 -0.003310888 0.004364362 ------------------------------------------------------------------- Cartesian Forces: Max 0.031460082 RMS 0.012270800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026504109 RMS 0.007890152 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-6.43D-02 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1130D+00 Trust test= 6.62D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00583 0.00633 0.01546 0.01575 Eigenvalues --- 0.01906 0.01937 0.02824 0.02827 0.02835 Eigenvalues --- 0.02838 0.02841 0.02848 0.02851 0.02853 Eigenvalues --- 0.02857 0.02861 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02869 0.04255 0.04660 Eigenvalues --- 0.05223 0.05488 0.08486 0.08651 0.15974 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.18507 0.19082 0.20082 0.21992 Eigenvalues --- 0.22000 0.22000 0.22000 0.23423 0.23477 Eigenvalues --- 0.24447 0.24995 0.26026 0.30677 0.30905 Eigenvalues --- 0.31006 0.31833 0.32180 0.33227 0.33238 Eigenvalues --- 0.33245 0.33255 0.33284 0.33306 0.33318 Eigenvalues --- 0.33333 0.33380 0.35334 0.43895 0.44263 Eigenvalues --- 0.50246 0.50253 0.50494 0.50552 0.56242 Eigenvalues --- 0.56284 0.56558 0.56594 0.56736 0.56889 Eigenvalues --- 0.56923 0.58182 0.59462 0.59578 RFO step: Lambda=-3.97872473D-02 EMin= 2.44274993D-03 Quartic linear search produced a step of 0.76825. Iteration 1 RMS(Cart)= 0.19692870 RMS(Int)= 0.01185927 Iteration 2 RMS(Cart)= 0.03234171 RMS(Int)= 0.00083080 Iteration 3 RMS(Cart)= 0.00053656 RMS(Int)= 0.00078953 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00078953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87049 -0.00653 0.00752 -0.03752 -0.02999 2.84049 R2 2.98409 -0.00491 0.05757 -0.06255 -0.00497 2.97911 R3 2.68251 0.00519 0.01234 0.00846 0.02080 2.70331 R4 2.09575 -0.00559 -0.01145 -0.01913 -0.03058 2.06517 R5 2.59800 0.02490 0.04392 0.03065 0.07455 2.67255 R6 2.59853 0.02390 0.04336 0.02841 0.07178 2.67031 R7 2.59431 0.02467 0.04449 0.02898 0.07345 2.66775 R8 2.07404 -0.00484 -0.00863 -0.01635 -0.02498 2.04906 R9 2.59100 0.02615 0.04375 0.03366 0.07741 2.66841 R10 2.07151 -0.00545 -0.01015 -0.01811 -0.02826 2.04325 R11 2.59468 0.02650 0.04555 0.03316 0.07872 2.67340 R12 2.07235 -0.00582 -0.01076 -0.01947 -0.03023 2.04212 R13 2.59163 0.02428 0.04327 0.02866 0.07196 2.66360 R14 2.07236 -0.00580 -0.01059 -0.01947 -0.03007 2.04229 R15 2.06438 -0.00335 -0.01486 -0.00493 -0.01979 2.04459 R16 2.87234 -0.00449 0.00891 -0.02834 -0.01943 2.85291 R17 2.68613 0.01094 0.01831 0.02394 0.04225 2.72838 R18 2.09704 -0.00571 -0.01172 -0.01963 -0.03135 2.06569 R19 2.59909 0.02558 0.04474 0.03196 0.07675 2.67584 R20 2.59851 0.02543 0.04423 0.03202 0.07627 2.67478 R21 2.59317 0.02454 0.04293 0.03011 0.07306 2.66623 R22 2.06853 -0.00398 -0.01185 -0.01001 -0.02186 2.04667 R23 2.59307 0.02616 0.04522 0.03216 0.07734 2.67041 R24 2.07207 -0.00582 -0.01071 -0.01946 -0.03017 2.04190 R25 2.59250 0.02614 0.04482 0.03248 0.07725 2.66974 R26 2.07217 -0.00595 -0.01109 -0.01985 -0.03094 2.04123 R27 2.59324 0.02449 0.04434 0.02840 0.07272 2.66596 R28 2.07211 -0.00584 -0.01095 -0.01944 -0.03038 2.04172 R29 2.07353 -0.00494 -0.00883 -0.01667 -0.02550 2.04804 R30 1.80964 0.01528 0.02312 0.01970 0.04281 1.85245 R31 1.81323 0.01655 0.02315 0.02349 0.04664 1.85987 A1 2.05408 -0.01616 0.07546 -0.14356 -0.07167 1.98241 A2 1.89049 0.00577 -0.02824 0.07647 0.04762 1.93812 A3 1.88182 0.00269 -0.03361 -0.02053 -0.05812 1.82370 A4 1.91703 0.00611 0.01430 0.06971 0.08441 2.00144 A5 1.85345 0.00340 -0.04296 0.00627 -0.04121 1.81225 A6 1.85701 -0.00077 0.01013 0.02172 0.03287 1.88988 A7 2.09023 0.00186 -0.01506 0.01950 0.00427 2.09450 A8 2.12582 -0.00548 0.01587 -0.04151 -0.02582 2.10000 A9 2.06685 0.00364 -0.00103 0.02159 0.02029 2.08714 A10 2.11260 -0.00161 0.00268 -0.01181 -0.00922 2.10337 A11 2.08963 0.00011 -0.00365 0.00039 -0.00323 2.08641 A12 2.08095 0.00150 0.00098 0.01143 0.01245 2.09340 A13 2.09376 -0.00053 -0.00147 -0.00162 -0.00318 2.09059 A14 2.09441 -0.00008 -0.00004 -0.00207 -0.00209 2.09232 A15 2.09498 0.00061 0.00151 0.00365 0.00518 2.10017 A16 2.08653 0.00032 -0.00162 0.00440 0.00271 2.08923 A17 2.09864 -0.00027 0.00027 -0.00302 -0.00278 2.09586 A18 2.09799 -0.00006 0.00134 -0.00147 -0.00015 2.09784 A19 2.09649 0.00059 0.00264 0.00344 0.00607 2.10255 A20 2.09306 0.00025 -0.00007 0.00273 0.00265 2.09571 A21 2.09361 -0.00084 -0.00258 -0.00619 -0.00878 2.08483 A22 2.11011 -0.00242 -0.00116 -0.01606 -0.01740 2.09271 A23 2.09407 -0.00093 -0.00125 -0.01038 -0.01179 2.08228 A24 2.07879 0.00335 0.00228 0.02600 0.02809 2.10688 A25 2.03389 -0.00966 0.09272 -0.10081 -0.00786 2.02603 A26 1.89553 -0.00569 -0.01653 -0.02458 -0.04273 1.85280 A27 1.87404 0.00313 -0.04441 -0.00342 -0.04802 1.82602 A28 1.89817 0.01121 -0.01715 0.11703 0.09893 1.99710 A29 1.87767 0.00108 -0.02988 0.01189 -0.01856 1.85911 A30 1.87903 0.00048 0.01136 0.00471 0.01303 1.89206 A31 2.12179 -0.00395 0.00741 -0.02748 -0.02048 2.10131 A32 2.09209 0.00134 -0.00710 0.01217 0.00465 2.09674 A33 2.06923 0.00260 0.00004 0.01566 0.01546 2.08469 A34 2.10838 -0.00191 -0.00078 -0.01235 -0.01311 2.09526 A35 2.09741 -0.00067 -0.00209 -0.00739 -0.00962 2.08779 A36 2.07739 0.00258 0.00289 0.01972 0.02245 2.09985 A37 2.09653 0.00038 0.00133 0.00234 0.00369 2.10022 A38 2.09265 -0.00065 -0.00190 -0.00490 -0.00682 2.08583 A39 2.09401 0.00027 0.00057 0.00257 0.00313 2.09713 A40 2.08704 0.00040 -0.00077 0.00360 0.00276 2.08980 A41 2.09680 -0.00003 0.00091 -0.00044 0.00048 2.09729 A42 2.09933 -0.00037 -0.00015 -0.00319 -0.00333 2.09600 A43 2.09455 -0.00011 -0.00060 -0.00003 -0.00069 2.09386 A44 2.09762 0.00004 0.00022 -0.00012 0.00009 2.09771 A45 2.09101 0.00007 0.00039 0.00014 0.00053 2.09154 A46 2.11058 -0.00136 0.00073 -0.00933 -0.00855 2.10203 A47 2.09234 -0.00028 -0.00307 -0.00304 -0.00613 2.08621 A48 2.08024 0.00163 0.00233 0.01238 0.01469 2.09492 A49 1.86213 0.00256 0.01362 0.01923 0.03285 1.89498 A50 1.87354 -0.00112 0.00764 -0.01140 -0.00377 1.86977 D1 1.74126 -0.00273 -0.04985 -0.17271 -0.22072 1.52055 D2 -1.42659 -0.00212 -0.06510 -0.19142 -0.25437 -1.68096 D3 -2.35554 -0.00184 0.00168 -0.12160 -0.12075 -2.47629 D4 0.75979 -0.00123 -0.01357 -0.14031 -0.15441 0.60538 D5 -0.35262 0.00156 -0.02045 -0.06799 -0.08991 -0.44253 D6 2.76271 0.00217 -0.03570 -0.08671 -0.12357 2.63914 D7 0.07140 -0.00004 0.00985 0.04553 0.05460 0.12601 D8 2.22136 0.00322 0.03892 0.10814 0.14566 2.36702 D9 -2.03459 0.00252 0.01808 0.09922 0.11755 -1.91705 D10 -2.10182 -0.00052 -0.01890 -0.00728 -0.02680 -2.12862 D11 0.04814 0.00274 0.01017 0.05533 0.06425 0.11239 D12 2.07537 0.00204 -0.01067 0.04642 0.03615 2.11151 D13 2.18008 -0.00440 -0.01526 -0.06982 -0.08408 2.09600 D14 -1.95315 -0.00113 0.01381 -0.00720 0.00697 -1.94617 D15 0.07408 -0.00183 -0.00703 -0.01612 -0.02113 0.05294 D16 -2.21152 0.00523 -0.04495 0.01327 -0.03341 -2.24493 D17 0.05352 -0.00686 0.04111 -0.06402 -0.02200 0.03151 D18 2.05253 -0.00030 0.00333 -0.01112 -0.00695 2.04558 D19 3.12174 0.00061 -0.00357 0.00731 0.00367 3.12541 D20 -0.01727 0.00071 -0.00638 0.00420 -0.00222 -0.01950 D21 0.00552 0.00015 0.01110 0.02634 0.03777 0.04329 D22 -3.13349 0.00025 0.00830 0.02324 0.03187 -3.10161 D23 -3.11375 -0.00083 0.00563 -0.00735 -0.00172 -3.11547 D24 0.00567 -0.00100 -0.00427 -0.03030 -0.03422 -0.02855 D25 0.00192 -0.00024 -0.00947 -0.02584 -0.03546 -0.03354 D26 3.12134 -0.00041 -0.01937 -0.04879 -0.06796 3.05338 D27 -0.00751 0.00001 -0.00506 -0.00984 -0.01477 -0.02228 D28 -3.14105 0.00011 -0.00321 -0.00370 -0.00685 3.13528 D29 3.13152 -0.00009 -0.00229 -0.00677 -0.00888 3.12264 D30 -0.00203 0.00001 -0.00044 -0.00063 -0.00096 -0.00299 D31 0.00197 -0.00007 -0.00284 -0.00761 -0.01038 -0.00841 D32 -3.13191 0.00002 0.00192 0.00402 0.00596 -3.12595 D33 3.13551 -0.00018 -0.00470 -0.01378 -0.01836 3.11714 D34 0.00163 -0.00008 0.00007 -0.00215 -0.00202 -0.00039 D35 0.00537 -0.00001 0.00446 0.00817 0.01262 0.01800 D36 -3.12876 0.00003 0.00635 0.01296 0.01934 -3.10942 D37 3.13925 -0.00010 -0.00030 -0.00346 -0.00375 3.13551 D38 0.00512 -0.00007 0.00158 0.00133 0.00297 0.00809 D39 -0.00738 0.00018 0.00178 0.00889 0.01048 0.00311 D40 -3.12699 0.00040 0.01161 0.03209 0.04396 -3.08303 D41 3.12676 0.00015 -0.00010 0.00414 0.00386 3.13061 D42 0.00714 0.00037 0.00973 0.02734 0.03734 0.04448 D43 1.46990 -0.00137 0.05363 0.13739 0.19136 1.66126 D44 -1.65781 -0.00108 0.03685 0.10728 0.14483 -1.51298 D45 -0.67870 0.00412 0.02402 0.14824 0.17162 -0.50707 D46 2.47678 0.00442 0.00724 0.11813 0.12509 2.60187 D47 -2.70922 -0.00287 0.03686 0.07526 0.11188 -2.59734 D48 0.44625 -0.00258 0.02009 0.04515 0.06535 0.51160 D49 -2.83682 0.00298 -0.04970 0.01150 -0.03797 -2.87479 D50 -0.60729 -0.00541 0.04387 -0.05197 -0.00957 -0.61685 D51 1.42236 0.00199 0.00555 0.02575 0.03253 1.45489 D52 -3.12042 -0.00009 -0.00882 -0.02239 -0.03107 3.13169 D53 0.02311 -0.00010 -0.00020 -0.00712 -0.00745 0.01566 D54 0.00747 -0.00039 0.00760 0.00732 0.01506 0.02253 D55 -3.13218 -0.00040 0.01622 0.02259 0.03868 -3.09350 D56 3.11827 -0.00001 0.00623 0.01518 0.02170 3.13997 D57 -0.01617 -0.00030 0.00850 0.01245 0.02122 0.00504 D58 -0.00985 0.00033 -0.01020 -0.01369 -0.02411 -0.03396 D59 3.13888 0.00004 -0.00793 -0.01641 -0.02459 3.11429 D60 0.00176 0.00017 -0.00042 0.00212 0.00178 0.00354 D61 3.14004 0.00008 0.00070 0.00240 0.00315 -3.14000 D62 3.14143 0.00017 -0.00891 -0.01301 -0.02204 3.11939 D63 -0.00348 0.00008 -0.00780 -0.01273 -0.02067 -0.02415 D64 -0.00873 0.00013 -0.00432 -0.00531 -0.00970 -0.01843 D65 3.13894 0.00000 -0.00020 -0.00018 -0.00043 3.13851 D66 3.13618 0.00022 -0.00543 -0.00557 -0.01105 3.12512 D67 0.00066 0.00009 -0.00132 -0.00044 -0.00178 -0.00112 D68 0.00637 -0.00020 0.00175 -0.00100 0.00069 0.00706 D69 -3.13425 -0.00004 0.00428 0.00817 0.01243 -3.12182 D70 -3.14131 -0.00006 -0.00237 -0.00613 -0.00856 3.13332 D71 0.00125 0.00010 0.00016 0.00304 0.00318 0.00443 D72 0.00301 -0.00005 0.00562 0.01060 0.01622 0.01923 D73 3.13751 0.00024 0.00335 0.01324 0.01662 -3.12906 D74 -3.13955 -0.00021 0.00310 0.00146 0.00452 -3.13503 D75 -0.00505 0.00008 0.00083 0.00410 0.00492 -0.00013 Item Value Threshold Converged? Maximum Force 0.026504 0.000450 NO RMS Force 0.007890 0.000300 NO Maximum Displacement 0.943535 0.001800 NO RMS Displacement 0.220092 0.001200 NO Predicted change in Energy=-1.789639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133651 0.056569 0.042181 2 6 0 -0.033043 0.135387 1.539861 3 6 0 1.208304 -0.091812 2.178259 4 6 0 1.319242 -0.001324 3.582697 5 6 0 0.188736 0.344947 4.354689 6 6 0 -1.044256 0.608543 3.713105 7 6 0 -1.156863 0.506761 2.311788 8 1 0 -2.082564 0.759482 1.811958 9 1 0 -1.905721 0.903074 4.295439 10 1 0 0.271597 0.429772 5.428809 11 1 0 2.272011 -0.182783 4.060598 12 1 0 2.078858 -0.340243 1.581470 13 6 0 -0.411280 -1.399114 -0.495592 14 6 0 -0.701092 -2.448938 0.549904 15 6 0 -2.037165 -2.769179 0.892538 16 6 0 -2.299824 -3.760002 1.862047 17 6 0 -1.234454 -4.435007 2.499437 18 6 0 0.099179 -4.130371 2.146547 19 6 0 0.362578 -3.149474 1.167403 20 1 0 1.384869 -2.923247 0.887568 21 1 0 0.918788 -4.654923 2.616039 22 1 0 -1.438615 -5.191101 3.243351 23 1 0 -3.322715 -3.998472 2.115756 24 1 0 -2.854011 -2.266565 0.389401 25 8 0 -1.432977 -1.265738 -1.506975 26 1 0 -1.807531 -2.152680 -1.691318 27 1 0 0.520876 -1.695481 -0.983599 28 8 0 -1.017212 1.059871 -0.466857 29 1 0 -1.663708 0.605989 -1.053959 30 1 0 0.876371 0.277681 -0.311741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503124 0.000000 3 C 2.526993 1.414254 0.000000 4 C 3.827467 2.453679 1.411715 0.000000 5 C 4.334146 2.831317 2.442769 1.412063 0.000000 6 C 3.822245 2.443238 2.814298 2.444395 1.414701 7 C 2.529971 1.413068 2.443386 2.829215 2.451584 8 H 2.724787 2.159645 3.418873 3.909812 3.434548 9 H 4.684764 3.418988 3.894792 3.424373 2.168356 10 H 5.414727 3.911954 3.422797 2.165995 1.080646 11 H 4.689582 3.430542 2.164012 1.081242 2.169107 12 H 2.724347 2.165198 1.084315 2.167208 3.425316 13 C 1.576480 2.576980 3.388447 4.645531 5.189122 14 C 2.618651 2.846935 3.442874 4.389806 4.803537 15 C 3.511599 3.587762 4.399369 5.115022 5.161289 16 C 4.750835 4.518424 5.085526 5.494173 5.408955 17 C 5.236805 4.822103 4.993352 5.229948 5.321220 18 C 4.691805 4.310712 4.188212 4.538734 4.991230 19 C 3.433814 3.329498 3.329622 4.081629 4.732862 20 H 3.449621 3.433832 3.116742 3.975632 4.912509 21 H 5.470881 5.001121 4.593197 4.769777 5.343648 22 H 6.283985 5.766194 5.843232 5.886826 5.876323 23 H 5.559964 5.314357 5.982979 6.298958 6.017341 24 H 3.594144 3.879535 4.942871 5.722281 5.639309 25 O 2.415911 3.634030 4.683526 5.922686 6.291530 26 H 3.269201 4.338730 5.321285 6.497713 6.839402 27 H 2.133145 3.166505 3.611324 4.935444 5.724594 28 O 1.430529 2.418714 3.643616 4.794167 5.021227 29 H 1.960729 3.099748 4.379796 5.546656 5.723037 30 H 1.092838 2.067780 2.539056 3.929456 4.717302 6 7 8 9 10 6 C 0.000000 7 C 1.409514 0.000000 8 H 2.171457 1.081952 0.000000 9 H 1.080734 2.157018 2.493907 0.000000 10 H 2.169578 3.429613 4.328094 2.499851 0.000000 11 H 3.427036 3.910369 4.990648 4.322925 2.499776 12 H 3.898448 3.423546 4.310447 4.978789 4.319853 13 C 4.705791 3.474138 3.574565 5.521540 6.237761 14 C 4.412685 3.471040 3.714189 5.168767 5.747766 15 C 4.511150 3.677089 3.646758 5.008239 6.011774 16 C 4.907856 4.440033 4.524980 5.274561 6.073566 17 C 5.191008 4.945938 5.307978 5.671978 5.874988 18 C 5.120434 4.807072 5.364943 5.828630 5.621199 19 C 4.752102 4.121453 4.655546 5.599370 5.565866 20 H 5.133989 4.500418 5.141992 6.089524 5.753692 21 H 5.723737 5.571704 6.242631 6.456746 5.846764 22 H 5.831986 5.780383 6.154104 6.201939 6.268594 23 H 5.382145 5.002646 4.926296 5.548337 6.595813 24 H 4.752732 3.777197 3.431582 5.118887 6.514238 25 O 5.559969 4.219116 3.941928 6.212507 7.340669 26 H 6.116758 4.849830 4.563910 6.722242 7.854173 27 H 5.460512 4.303981 4.540912 6.364676 6.760016 28 O 4.204344 2.836600 2.533418 4.847009 6.067695 29 H 4.807142 3.405141 2.900427 5.363104 6.767771 30 H 4.471874 3.327074 3.673898 5.418234 5.774322 11 12 13 14 15 11 H 0.000000 12 H 2.491622 0.000000 13 C 5.425714 3.411184 0.000000 14 C 5.128331 3.638522 1.509696 0.000000 15 C 5.940964 4.828664 2.539190 1.415996 0.000000 16 C 6.207399 5.562942 3.833909 2.448786 1.410911 17 C 5.728345 5.346755 4.343323 2.833659 2.449786 18 C 4.895737 4.313178 3.834219 2.452941 2.826544 19 C 4.562649 3.317958 2.535384 1.415433 2.445188 20 H 4.285473 2.763155 2.731715 2.165692 3.425505 21 H 4.890604 4.586127 4.695916 3.429184 3.906936 22 H 6.286485 6.218142 5.423494 3.913829 3.427870 23 H 7.045769 6.545616 4.695983 3.424304 2.158717 24 H 6.640477 5.428161 2.739091 2.166583 1.083053 25 O 6.774776 4.767390 1.443797 2.483217 2.895348 26 H 7.321728 5.394449 1.986741 2.516953 2.666292 27 H 5.549653 3.292955 1.093115 2.100603 3.349073 28 O 5.732453 3.967570 2.532703 3.666807 4.189258 29 H 6.501595 4.674145 2.429154 3.582120 3.914087 30 H 4.612720 2.326382 2.122142 3.265773 4.384329 16 17 18 19 20 16 C 0.000000 17 C 1.413121 0.000000 18 C 2.444039 1.412767 0.000000 19 C 2.818450 2.444876 1.410766 0.000000 20 H 3.902145 3.427009 2.166835 1.083774 0.000000 21 H 3.424741 2.167582 1.080434 2.162012 2.490692 22 H 2.167424 1.080171 2.166319 3.423755 4.320294 23 H 1.080529 2.167627 3.424574 3.898917 4.982560 24 H 2.169370 3.431815 3.909305 3.425093 4.318276 25 O 4.280548 5.112241 4.888951 3.731592 4.052337 26 H 3.930933 4.806231 4.719747 3.724951 4.175626 27 H 4.507360 4.766311 3.988023 2.601146 2.398991 28 O 5.504549 6.248181 5.917332 4.721569 4.844552 29 H 5.288631 6.182436 5.981982 4.810799 5.051619 30 H 5.578213 5.879433 5.106675 3.767923 3.455843 21 22 23 24 25 21 H 0.000000 22 H 2.497670 0.000000 23 H 4.321060 2.498734 0.000000 24 H 4.989608 4.324499 2.489877 0.000000 25 O 5.832377 6.162314 4.915600 2.572398 0.000000 26 H 5.678676 5.806811 4.494055 2.331840 0.980276 27 H 4.676968 5.824609 5.448207 3.687971 2.067884 28 O 6.775782 7.281338 6.129605 3.895148 2.581310 29 H 6.914866 7.219681 5.830991 3.428071 1.939542 30 H 5.736226 6.921374 6.466108 4.569522 3.023874 26 27 28 29 30 26 H 0.000000 27 H 2.476162 0.000000 28 O 3.527661 3.197609 0.000000 29 H 2.834991 3.173976 0.984202 0.000000 30 H 3.874690 2.114507 2.054638 2.666585 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.712765 -1.772182 0.504380 2 6 0 1.410336 -0.478793 0.188277 3 6 0 1.823370 0.376487 1.236139 4 6 0 2.496684 1.584382 0.952279 5 6 0 2.784203 1.929208 -0.386508 6 6 0 2.403963 1.055877 -1.432497 7 6 0 1.721591 -0.144404 -1.148909 8 1 0 1.476560 -0.840918 -1.939761 9 1 0 2.647372 1.299490 -2.456894 10 1 0 3.312186 2.845602 -0.608431 11 1 0 2.802695 2.233449 1.761077 12 1 0 1.616893 0.100642 2.264251 13 6 0 -0.849192 -1.624989 0.659011 14 6 0 -1.426869 -0.275474 0.306474 15 6 0 -1.950343 -0.036017 -0.987233 16 6 0 -2.499351 1.224224 -1.305122 17 6 0 -2.526821 2.254995 -0.338859 18 6 0 -2.021737 2.013260 0.958202 19 6 0 -1.485019 0.749197 1.281215 20 1 0 -1.107933 0.559028 2.279317 21 1 0 -2.055809 2.790343 1.708081 22 1 0 -2.945196 3.219688 -0.586044 23 1 0 -2.897734 1.396950 -2.294566 24 1 0 -1.948060 -0.832208 -1.721452 25 8 0 -1.430558 -2.730790 -0.064705 26 1 0 -2.383550 -2.547168 -0.202657 27 1 0 -1.036184 -1.774093 1.725642 28 8 0 1.129417 -2.811511 -0.385908 29 1 0 0.314206 -3.220122 -0.756207 30 1 0 1.052200 -2.026907 1.511452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6368934 0.5284513 0.3685179 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1063.3051947378 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.82D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.029804 -0.004853 -0.004860 Ang= 3.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.989964995 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1298408796 words. Actual scratch disk usage= 1283324252 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1060626236D+00 E2= -0.2899037769D+00 alpha-beta T2 = 0.5462088585D+00 E2= -0.1570461687D+01 beta-beta T2 = 0.1060626236D+00 E2= -0.2899037769D+00 ANorm= 0.1326021910D+01 E2 = -0.2150269241D+01 EUMP2 = -0.69014023423555D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=5.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.23D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.54D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=4.22D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.90D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.70D-05 Max=8.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.65D-06 Max=2.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-06 Max=4.06D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.96D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.87D-07 Max=5.64D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.18D-08 Max=2.17D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=8.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.96D-09 Max=3.26D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.66D-09 Max=1.55D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.31D-09 Max=3.58D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.87D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.41D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=4.12D-11 Max=9.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.005678556 0.004251712 -0.000715375 2 6 -0.003850684 0.005573331 0.015450412 3 6 -0.015297577 0.002374912 0.010829863 4 6 -0.017338376 0.002454875 -0.009127694 5 6 -0.002021066 -0.000717741 -0.019752552 6 6 0.015148648 -0.005358463 -0.009113437 7 6 0.016119093 -0.003490596 0.009697286 8 1 -0.002567062 -0.000333184 -0.001545106 9 1 -0.003581627 0.001131408 0.003291599 10 1 0.000169791 0.000306339 0.004650079 11 1 0.003799573 -0.000481918 0.002193840 12 1 0.003290641 -0.000084413 -0.001708055 13 6 -0.000749678 0.000235905 -0.004840179 14 6 -0.011223186 -0.007698453 0.004546294 15 6 0.014684386 -0.009447645 0.008446073 16 6 0.017608745 0.004072809 -0.003782293 17 6 0.002993085 0.013821971 -0.014322549 18 6 -0.015015222 0.010287016 -0.009160041 19 6 -0.016636793 -0.002707398 0.005210158 20 1 0.003137424 0.000167937 -0.000733114 21 1 0.003581195 -0.002306744 0.002109136 22 1 -0.001051992 -0.003308767 0.003355191 23 1 -0.004472242 -0.001461902 0.001540554 24 1 -0.002569868 0.002833553 0.000189105 25 8 -0.001763014 -0.005105875 0.007024823 26 1 0.004831624 0.004558111 0.002157371 27 1 0.002285453 -0.003105429 -0.004117774 28 8 -0.004407881 -0.012184137 0.000871426 29 1 0.007005800 -0.000153827 0.003699848 30 1 0.002212256 0.005876611 -0.006344890 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752552 RMS 0.007392089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016247722 RMS 0.004921169 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.49D-03 DEPred=-1.79D-03 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 8.4853D-01 2.1159D+00 Trust test= 2.51D+00 RLast= 7.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00531 0.00583 0.01545 0.01574 Eigenvalues --- 0.01913 0.01927 0.02799 0.02827 0.02837 Eigenvalues --- 0.02838 0.02841 0.02843 0.02850 0.02852 Eigenvalues --- 0.02857 0.02861 0.02861 0.02864 0.02864 Eigenvalues --- 0.02866 0.02866 0.02869 0.04141 0.04580 Eigenvalues --- 0.05473 0.05748 0.08063 0.08198 0.15861 Eigenvalues --- 0.15985 0.15995 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16089 0.18833 0.19131 0.20621 0.21995 Eigenvalues --- 0.21998 0.21999 0.22010 0.23376 0.23475 Eigenvalues --- 0.24639 0.24979 0.27088 0.30449 0.30952 Eigenvalues --- 0.31795 0.31912 0.33166 0.33228 0.33238 Eigenvalues --- 0.33248 0.33256 0.33286 0.33307 0.33329 Eigenvalues --- 0.33371 0.33381 0.42230 0.43876 0.44903 Eigenvalues --- 0.49890 0.50601 0.50606 0.50761 0.51255 Eigenvalues --- 0.56249 0.56297 0.56566 0.56690 0.56764 Eigenvalues --- 0.56896 0.56956 0.59155 0.59551 RFO step: Lambda=-3.97870681D-03 EMin= 2.42068963D-03 Quartic linear search produced a step of -0.42475. Iteration 1 RMS(Cart)= 0.15869922 RMS(Int)= 0.00695162 Iteration 2 RMS(Cart)= 0.01214740 RMS(Int)= 0.00050140 Iteration 3 RMS(Cart)= 0.00004435 RMS(Int)= 0.00050067 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00050067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84049 0.00451 0.01274 0.00487 0.01761 2.85811 R2 2.97911 0.00081 0.00211 0.01337 0.01548 2.99460 R3 2.70331 -0.01188 -0.00883 -0.00892 -0.01775 2.68556 R4 2.06517 0.00529 0.01299 0.00160 0.01459 2.07975 R5 2.67255 -0.01425 -0.03166 0.00961 -0.02201 2.65054 R6 2.67031 -0.01295 -0.03049 0.01033 -0.02012 2.65019 R7 2.66775 -0.01462 -0.03120 0.00929 -0.02191 2.64584 R8 2.04906 0.00360 0.01061 -0.00010 0.01051 2.05957 R9 2.66841 -0.01477 -0.03288 0.00962 -0.02331 2.64511 R10 2.04325 0.00440 0.01200 0.00034 0.01234 2.05560 R11 2.67340 -0.01625 -0.03344 0.00881 -0.02467 2.64873 R12 2.04212 0.00466 0.01284 0.00033 0.01317 2.05530 R13 2.66360 -0.01357 -0.03057 0.00987 -0.02070 2.64290 R14 2.04229 0.00494 0.01277 0.00087 0.01365 2.05594 R15 2.04459 0.00283 0.00841 -0.00202 0.00639 2.05098 R16 2.85291 -0.00304 0.00825 -0.00692 0.00133 2.85425 R17 2.72838 -0.00865 -0.01795 0.00050 -0.01745 2.71093 R18 2.06569 0.00463 0.01332 0.00024 0.01356 2.07925 R19 2.67584 -0.01380 -0.03260 0.01067 -0.02191 2.65393 R20 2.67478 -0.01503 -0.03240 0.00917 -0.02322 2.65156 R21 2.66623 -0.01428 -0.03103 0.00916 -0.02186 2.64437 R22 2.04667 0.00317 0.00928 -0.00109 0.00819 2.05487 R23 2.67041 -0.01605 -0.03285 0.00874 -0.02412 2.64629 R24 2.04190 0.00492 0.01281 0.00080 0.01361 2.05551 R25 2.66974 -0.01445 -0.03281 0.01022 -0.02261 2.64713 R26 2.04123 0.00483 0.01314 0.00043 0.01357 2.05479 R27 2.66596 -0.01514 -0.03089 0.00864 -0.02226 2.64370 R28 2.04172 0.00475 0.01291 0.00042 0.01333 2.05505 R29 2.04804 0.00318 0.01083 -0.00096 0.00987 2.05791 R30 1.85245 -0.00638 -0.01819 0.00718 -0.01100 1.84145 R31 1.85987 -0.00674 -0.01981 0.00741 -0.01240 1.84747 A1 1.98241 0.00008 0.03044 -0.01578 0.01226 1.99468 A2 1.93812 0.00351 -0.02023 -0.01614 -0.03910 1.89902 A3 1.82370 0.00222 0.02469 0.03392 0.05897 1.88267 A4 2.00144 -0.01011 -0.03585 -0.04205 -0.07933 1.92211 A5 1.81225 0.00568 0.01750 0.03683 0.05534 1.86759 A6 1.88988 -0.00001 -0.01396 0.01769 0.00516 1.89504 A7 2.09450 0.00076 -0.00182 -0.00002 -0.00219 2.09231 A8 2.10000 0.00124 0.01097 0.00204 0.01265 2.11265 A9 2.08714 -0.00193 -0.00862 -0.00021 -0.00896 2.07818 A10 2.10337 0.00030 0.00392 -0.00055 0.00347 2.10684 A11 2.08641 0.00027 0.00137 -0.00006 0.00126 2.08766 A12 2.09340 -0.00057 -0.00529 0.00062 -0.00473 2.08867 A13 2.09059 0.00085 0.00135 0.00092 0.00228 2.09287 A14 2.09232 -0.00012 0.00089 -0.00020 0.00069 2.09301 A15 2.10017 -0.00073 -0.00220 -0.00075 -0.00296 2.09721 A16 2.08923 0.00005 -0.00115 -0.00010 -0.00128 2.08795 A17 2.09586 0.00015 0.00118 0.00038 0.00157 2.09744 A18 2.09784 -0.00020 0.00007 -0.00021 -0.00013 2.09771 A19 2.10255 -0.00067 -0.00258 -0.00034 -0.00290 2.09965 A20 2.09571 -0.00041 -0.00113 -0.00118 -0.00232 2.09340 A21 2.08483 0.00108 0.00373 0.00156 0.00528 2.09011 A22 2.09271 0.00141 0.00739 0.00045 0.00795 2.10066 A23 2.08228 -0.00105 0.00501 -0.00540 -0.00045 2.08184 A24 2.10688 -0.00032 -0.01193 0.00532 -0.00666 2.10022 A25 2.02603 -0.00237 0.00334 -0.00681 -0.00553 2.02050 A26 1.85280 0.00079 0.01815 -0.03246 -0.01577 1.83703 A27 1.82602 0.00384 0.02040 0.02806 0.04830 1.87432 A28 1.99710 -0.00413 -0.04202 -0.02530 -0.06805 1.92905 A29 1.85911 0.00271 0.00788 0.02613 0.03443 1.89353 A30 1.89206 -0.00003 -0.00553 0.01824 0.01421 1.90626 A31 2.10131 0.00097 0.00870 0.00015 0.00872 2.11003 A32 2.09674 -0.00021 -0.00198 -0.00105 -0.00315 2.09359 A33 2.08469 -0.00073 -0.00657 0.00149 -0.00515 2.07954 A34 2.09526 0.00101 0.00557 0.00040 0.00594 2.10120 A35 2.08779 -0.00021 0.00409 -0.00244 0.00158 2.08937 A36 2.09985 -0.00078 -0.00954 0.00237 -0.00723 2.09261 A37 2.10022 -0.00087 -0.00157 -0.00137 -0.00293 2.09729 A38 2.08583 0.00102 0.00290 0.00162 0.00450 2.09033 A39 2.09713 -0.00015 -0.00133 -0.00026 -0.00159 2.09554 A40 2.08980 0.00016 -0.00117 0.00054 -0.00065 2.08915 A41 2.09729 -0.00023 -0.00021 -0.00031 -0.00052 2.09676 A42 2.09600 0.00007 0.00141 -0.00014 0.00127 2.09727 A43 2.09386 0.00082 0.00029 0.00165 0.00194 2.09580 A44 2.09771 -0.00045 -0.00004 -0.00102 -0.00105 2.09666 A45 2.09154 -0.00037 -0.00022 -0.00064 -0.00085 2.09069 A46 2.10203 -0.00038 0.00363 -0.00235 0.00128 2.10332 A47 2.08621 0.00064 0.00261 0.00044 0.00303 2.08924 A48 2.09492 -0.00026 -0.00624 0.00195 -0.00430 2.09062 A49 1.89498 -0.00484 -0.01395 -0.00898 -0.02293 1.87205 A50 1.86977 -0.00733 0.00160 -0.02558 -0.02398 1.84579 D1 1.52055 0.00617 0.09375 0.01490 0.10844 1.62899 D2 -1.68096 0.00747 0.10804 0.04991 0.15785 -1.52312 D3 -2.47629 -0.00480 0.05129 -0.07307 -0.02175 -2.49804 D4 0.60538 -0.00349 0.06558 -0.03806 0.02765 0.63304 D5 -0.44253 -0.00188 0.03819 -0.04110 -0.00288 -0.44541 D6 2.63914 -0.00057 0.05248 -0.00609 0.04652 2.68566 D7 0.12601 0.00099 -0.02319 0.06941 0.04677 0.17278 D8 2.36702 -0.00569 -0.06187 0.00244 -0.05870 2.30832 D9 -1.91705 -0.00371 -0.04993 0.02158 -0.02809 -1.94514 D10 -2.12862 0.00533 0.01138 0.14714 0.15773 -1.97089 D11 0.11239 -0.00135 -0.02729 0.08018 0.05226 0.16465 D12 2.11151 0.00063 -0.01535 0.09932 0.08286 2.19438 D13 2.09600 0.00693 0.03571 0.12361 0.15969 2.25569 D14 -1.94617 0.00025 -0.00296 0.05664 0.05422 -1.89195 D15 0.05294 0.00223 0.00898 0.07578 0.08483 0.13778 D16 -2.24493 0.00260 0.01419 0.00492 0.01790 -2.22703 D17 0.03151 -0.00309 0.00935 -0.07024 -0.05969 -0.02818 D18 2.04558 -0.00193 0.00295 -0.03715 -0.03419 2.01139 D19 3.12541 0.00114 -0.00156 0.03068 0.02897 -3.12881 D20 -0.01950 0.00133 0.00094 0.03482 0.03563 0.01613 D21 0.04329 -0.00027 -0.01604 -0.00415 -0.02020 0.02309 D22 -3.10161 -0.00008 -0.01354 -0.00001 -0.01354 -3.11515 D23 -3.11547 -0.00123 0.00073 -0.03260 -0.03190 3.13582 D24 -0.02855 -0.00043 0.01454 -0.02455 -0.01013 -0.03868 D25 -0.03354 0.00017 0.01506 0.00228 0.01734 -0.01621 D26 3.05338 0.00096 0.02887 0.01032 0.03910 3.09248 D27 -0.02228 0.00007 0.00627 0.00208 0.00829 -0.01398 D28 3.13528 0.00018 0.00291 0.00474 0.00763 -3.14027 D29 3.12264 -0.00013 0.00377 -0.00207 0.00162 3.12426 D30 -0.00299 -0.00002 0.00041 0.00059 0.00096 -0.00203 D31 -0.00841 0.00012 0.00441 0.00180 0.00621 -0.00220 D32 -3.12595 -0.00011 -0.00253 -0.00150 -0.00402 -3.12997 D33 3.11714 0.00002 0.00780 -0.00086 0.00690 3.12404 D34 -0.00039 -0.00022 0.00086 -0.00416 -0.00333 -0.00372 D35 0.01800 -0.00022 -0.00536 -0.00366 -0.00900 0.00900 D36 -3.10942 -0.00040 -0.00821 -0.00658 -0.01479 -3.12421 D37 3.13551 0.00002 0.00159 -0.00034 0.00125 3.13676 D38 0.00809 -0.00016 -0.00126 -0.00326 -0.00454 0.00355 D39 0.00311 0.00009 -0.00445 0.00160 -0.00280 0.00030 D40 -3.08303 -0.00070 -0.01867 -0.00622 -0.02501 -3.10804 D41 3.13061 0.00026 -0.00164 0.00448 0.00292 3.13353 D42 0.04448 -0.00053 -0.01586 -0.00334 -0.01929 0.02519 D43 1.66126 -0.00495 -0.08128 -0.09424 -0.17520 1.48607 D44 -1.51298 -0.00400 -0.06152 -0.07298 -0.13422 -1.64720 D45 -0.50707 -0.00026 -0.07290 -0.01931 -0.09282 -0.59989 D46 2.60187 0.00069 -0.05313 0.00195 -0.05184 2.55003 D47 -2.59734 0.00038 -0.04752 -0.04503 -0.09219 -2.68953 D48 0.51160 0.00133 -0.02776 -0.02377 -0.05122 0.46039 D49 -2.87479 0.00278 0.01613 0.00470 0.01986 -2.85493 D50 -0.61685 -0.00279 0.00406 -0.05005 -0.04458 -0.66144 D51 1.45489 -0.00198 -0.01382 -0.02012 -0.03437 1.42052 D52 3.13169 0.00053 0.01320 0.00944 0.02262 -3.12887 D53 0.01566 -0.00049 0.00317 -0.00565 -0.00246 0.01321 D54 0.02253 -0.00042 -0.00640 -0.01163 -0.01806 0.00446 D55 -3.09350 -0.00144 -0.01643 -0.02672 -0.04314 -3.13665 D56 3.13997 -0.00042 -0.00922 -0.00877 -0.01801 3.12196 D57 0.00504 -0.00067 -0.00901 -0.01559 -0.02463 -0.01959 D58 -0.03396 0.00055 0.01024 0.01226 0.02251 -0.01145 D59 3.11429 0.00030 0.01044 0.00544 0.01589 3.13018 D60 0.00354 -0.00002 -0.00076 0.00249 0.00173 0.00527 D61 -3.14000 -0.00020 -0.00134 -0.00161 -0.00296 3.14023 D62 3.11939 0.00102 0.00936 0.01761 0.02699 -3.13680 D63 -0.02415 0.00084 0.00878 0.01351 0.02230 -0.00185 D64 -0.01843 0.00033 0.00412 0.00621 0.01035 -0.00808 D65 3.13851 -0.00002 0.00018 -0.00082 -0.00063 3.13788 D66 3.12512 0.00052 0.00470 0.01034 0.01504 3.14017 D67 -0.00112 0.00016 0.00076 0.00331 0.00407 0.00295 D68 0.00706 -0.00021 -0.00029 -0.00564 -0.00593 0.00113 D69 -3.12182 -0.00025 -0.00528 -0.00446 -0.00975 -3.13157 D70 3.13332 0.00015 0.00364 0.00138 0.00503 3.13835 D71 0.00443 0.00011 -0.00135 0.00256 0.00121 0.00564 D72 0.01923 -0.00021 -0.00689 -0.00363 -0.01052 0.00871 D73 -3.12906 0.00004 -0.00706 0.00322 -0.00386 -3.13292 D74 -3.13503 -0.00017 -0.00192 -0.00481 -0.00672 3.14144 D75 -0.00013 0.00008 -0.00209 0.00204 -0.00006 -0.00019 Item Value Threshold Converged? Maximum Force 0.016248 0.000450 NO RMS Force 0.004921 0.000300 NO Maximum Displacement 0.666589 0.001800 NO RMS Displacement 0.160725 0.001200 NO Predicted change in Energy=-7.011864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070727 0.053494 0.032454 2 6 0 0.003502 0.152366 1.539837 3 6 0 1.247402 0.083258 2.184232 4 6 0 1.334990 0.157563 3.579632 5 6 0 0.173780 0.319256 4.344282 6 6 0 -1.070275 0.408350 3.704753 7 6 0 -1.154845 0.325601 2.311205 8 1 0 -2.114064 0.425656 1.813376 9 1 0 -1.974364 0.550331 4.293064 10 1 0 0.237933 0.388345 5.427804 11 1 0 2.306528 0.103845 4.065926 12 1 0 2.155551 -0.026343 1.591711 13 6 0 -0.317887 -1.413631 -0.513111 14 6 0 -0.673408 -2.449649 0.526882 15 6 0 -2.001936 -2.621962 0.948380 16 6 0 -2.317285 -3.574603 1.923668 17 6 0 -1.307279 -4.360446 2.492300 18 6 0 0.019200 -4.195446 2.073397 19 6 0 0.332060 -3.248501 1.092286 20 1 0 1.363730 -3.129901 0.764402 21 1 0 0.807758 -4.808450 2.503548 22 1 0 -1.552408 -5.098144 3.252592 23 1 0 -3.349483 -3.698688 2.243552 24 1 0 -2.789056 -2.011003 0.512967 25 8 0 -1.373050 -1.285295 -1.476508 26 1 0 -1.728950 -2.178263 -1.636204 27 1 0 0.602355 -1.733791 -1.024279 28 8 0 -1.089914 0.927002 -0.434311 29 1 0 -1.669199 0.380175 -1.001045 30 1 0 0.894069 0.390496 -0.375988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512445 0.000000 3 C 2.523588 1.402607 0.000000 4 C 3.816981 2.435909 1.400120 0.000000 5 C 4.326925 2.814562 2.423670 1.399730 0.000000 6 C 3.822408 2.430100 2.790931 2.421539 1.401645 7 C 2.538122 1.402422 2.417776 2.799361 2.428721 8 H 2.735949 2.152578 3.399150 3.884264 3.413361 9 H 4.692919 3.413296 3.878802 3.408090 2.161144 10 H 5.414537 3.902171 3.410699 2.161605 1.087616 11 H 4.682177 3.418686 2.159386 1.087775 2.161596 12 H 2.719185 2.160079 1.089875 2.158465 3.409326 13 C 1.584672 2.601967 3.459258 4.685211 5.180628 14 C 2.621719 2.873111 3.584960 4.488931 4.791358 15 C 3.424406 3.473974 4.404967 5.077826 4.991658 16 C 4.667633 4.407230 5.114179 5.478174 5.217941 17 C 5.202189 4.794873 5.134959 5.345679 5.246235 18 C 4.714554 4.380457 4.452872 4.790484 5.056021 19 C 3.491225 3.445888 3.623646 4.335208 4.830054 20 H 3.567551 3.636592 3.514804 4.328253 5.111576 21 H 5.524178 5.117154 4.921795 5.108544 5.484852 22 H 6.253323 5.737791 5.985588 6.005538 5.789623 23 H 5.451428 5.154448 5.952981 6.212896 5.741979 24 H 3.447079 3.678724 4.844796 5.578071 5.374708 25 O 2.401118 3.613876 4.705393 5.914379 6.232886 26 H 3.242663 4.303540 5.344986 6.484502 6.754569 27 H 2.182684 3.238967 3.743300 5.030902 5.763691 28 O 1.421136 2.385975 3.609946 4.752256 4.980084 29 H 1.931309 3.050558 4.329054 5.482455 5.654450 30 H 1.100557 2.126076 2.602684 3.986929 4.775442 6 7 8 9 10 6 C 0.000000 7 C 1.398562 0.000000 8 H 2.160347 1.085332 0.000000 9 H 1.087954 2.156358 2.486748 0.000000 10 H 2.163496 3.414229 4.312467 2.491613 0.000000 11 H 3.409688 3.887072 4.971838 4.310102 2.492938 12 H 3.880703 3.405915 4.299191 4.968507 4.308693 13 C 4.655758 3.420846 3.467243 5.449806 6.233020 14 C 4.292380 3.334307 3.463804 4.987634 5.736183 15 C 4.200997 3.356036 3.169979 4.609893 5.843304 16 C 4.537754 4.088158 4.006936 4.769351 5.874782 17 C 4.926218 4.692021 4.900879 5.272900 5.792744 18 C 5.004320 4.677050 5.096372 5.605677 5.684279 19 C 4.707875 4.058430 4.472462 5.476832 5.659702 20 H 5.204735 4.547121 5.083048 6.094131 5.949185 21 H 5.673174 5.499753 6.034008 6.297547 5.990213 22 H 5.546024 5.519173 5.735779 5.758984 6.167530 23 H 4.919112 4.584311 4.326838 4.913819 6.301814 24 H 4.358323 3.371057 2.843235 4.638242 6.251013 25 O 5.459448 4.121816 3.781507 6.084330 7.284633 26 H 5.970783 4.709668 4.339160 6.531591 7.768934 27 H 5.454375 4.295847 4.482681 6.334890 6.801886 28 O 4.171479 2.811363 2.520383 4.824128 6.034710 29 H 4.743842 3.352393 2.849726 5.305626 6.705768 30 H 4.528953 3.379833 3.720674 5.482108 5.840764 11 12 13 14 15 11 H 0.000000 12 H 2.482234 0.000000 13 C 5.491619 3.531677 0.000000 14 C 5.284429 3.874182 1.510402 0.000000 15 C 5.975950 4.943259 2.536147 1.404399 0.000000 16 C 6.284894 5.718968 3.821686 2.432871 1.399341 17 C 5.955316 5.620204 4.323784 2.813504 2.426636 18 C 5.261744 4.709292 3.813416 2.432945 2.797589 19 C 4.896865 3.735886 2.523188 1.403144 2.420908 20 H 4.716572 3.308096 2.721297 2.160808 3.408747 21 H 5.368238 5.051390 4.678900 3.415407 3.885056 22 H 6.527909 6.498511 5.411118 3.900854 3.412176 23 H 7.054840 6.649542 4.691615 3.415908 2.157010 24 H 6.562095 5.436148 2.741599 2.160688 1.087389 25 O 6.796145 4.842515 1.434564 2.420494 2.839412 26 H 7.348973 5.489950 1.958851 2.422140 2.636564 27 H 5.673738 3.488725 1.100291 2.132165 3.385641 28 O 5.697854 3.942927 2.465927 3.535412 3.916473 29 H 6.446469 4.638572 2.298230 3.366610 3.594968 30 H 4.669884 2.374222 2.177731 3.367281 4.383571 16 17 18 19 20 16 C 0.000000 17 C 1.400359 0.000000 18 C 2.422194 1.400803 0.000000 19 C 2.795812 2.425674 1.398987 0.000000 20 H 3.884781 3.410888 2.157919 1.088998 0.000000 21 H 3.409477 2.161993 1.087488 2.156709 2.480174 22 H 2.161539 1.087350 2.162248 3.411645 4.309168 23 H 1.087730 2.161111 3.409361 3.883535 4.972502 24 H 2.158123 3.410764 3.884976 3.407107 4.308223 25 O 4.206389 5.021187 4.796787 3.655172 3.989263 26 H 3.868927 4.688740 4.570142 3.582992 4.029044 27 H 4.539084 4.786685 3.999427 2.616726 2.393365 28 O 5.227901 6.047264 5.810181 4.667690 4.890372 29 H 4.961273 5.899825 5.765343 4.642667 4.963476 30 H 5.596715 5.970298 5.272167 3.964086 3.730183 21 22 23 24 25 21 H 0.000000 22 H 2.493065 0.000000 23 H 4.310664 2.491208 0.000000 24 H 4.972444 4.308745 2.481388 0.000000 25 O 5.745381 6.077366 4.854853 2.547496 0.000000 26 H 5.521805 5.697122 4.471054 2.402236 0.974454 27 H 4.684153 5.852650 5.491499 3.733851 2.075545 28 O 6.717707 7.078809 5.802896 3.523676 2.461828 29 H 6.733448 6.936789 5.476119 3.043688 1.757145 30 H 5.943755 7.019758 6.449120 4.485850 3.026425 26 27 28 29 30 26 H 0.000000 27 H 2.450917 0.000000 28 O 3.390514 3.208061 0.000000 29 H 2.636779 3.103119 0.977639 0.000000 30 H 3.881610 2.240083 2.056071 2.638398 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.624592 -1.833964 0.474193 2 6 0 1.407866 -0.575399 0.174217 3 6 0 2.020100 0.132326 1.219015 4 6 0 2.736506 1.307725 0.963022 5 6 0 2.860654 1.777635 -0.349615 6 6 0 2.267333 1.064170 -1.400114 7 6 0 1.545597 -0.105153 -1.139817 8 1 0 1.112316 -0.674914 -1.955652 9 1 0 2.374338 1.415977 -2.424041 10 1 0 3.425320 2.684307 -0.554573 11 1 0 3.207259 1.845687 1.782926 12 1 0 1.939620 -0.238809 2.240588 13 6 0 -0.927544 -1.599517 0.691205 14 6 0 -1.438301 -0.221257 0.343583 15 6 0 -1.799907 0.102625 -0.974248 16 6 0 -2.257485 1.387443 -1.287331 17 6 0 -2.352385 2.363625 -0.287798 18 6 0 -1.996376 2.045419 1.029113 19 6 0 -1.546957 0.758171 1.342447 20 1 0 -1.279173 0.513721 2.369312 21 1 0 -2.076222 2.795389 1.812566 22 1 0 -2.704733 3.362826 -0.532293 23 1 0 -2.533632 1.627664 -2.311633 24 1 0 -1.723703 -0.650733 -1.754670 25 8 0 -1.575721 -2.594094 -0.114186 26 1 0 -2.505815 -2.322063 -0.216588 27 1 0 -1.144465 -1.794759 1.752085 28 8 0 0.836045 -2.766646 -0.577006 29 1 0 -0.054862 -3.038791 -0.873653 30 1 0 1.018998 -2.262684 1.407932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6494655 0.5357517 0.3789173 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1071.9964116280 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 -0.021093 -0.006238 0.029887 Ang= -4.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.999153275 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1303850524 words. Actual scratch disk usage= 1288806428 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1053773281D+00 E2= -0.2900073488D+00 alpha-beta T2 = 0.5417543165D+00 E2= -0.1567741997D+01 beta-beta T2 = 0.1053773281D+00 E2= -0.2900073488D+00 ANorm= 0.1323823618D+01 E2 = -0.2147756694D+01 EUMP2 = -0.69014690996900D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.16D-03 Max=5.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.16D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-04 Max=7.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=3.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.50D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=6.32D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.68D-06 Max=1.99D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.62D-06 Max=3.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.10D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.00D-07 Max=6.32D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.54D-08 Max=2.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.29D-08 Max=8.61D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.30D-09 Max=3.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.11D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.07D-09 Max=2.36D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.10D-10 Max=9.52D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.15D-10 Max=1.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.10D-11 Max=7.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.005516808 0.003169443 0.001257470 2 6 0.004529765 -0.002131965 0.002349899 3 6 -0.002620336 -0.001402358 0.002149138 4 6 -0.003185197 0.000034304 -0.001551630 5 6 -0.000305854 -0.000164126 -0.003633765 6 6 0.003586819 -0.000651495 -0.002087964 7 6 0.002109081 -0.000455239 0.001640556 8 1 -0.000134687 0.000288523 -0.000627233 9 1 0.000087899 -0.000088836 -0.000134206 10 1 0.000001485 -0.000072836 -0.000111295 11 1 -0.000060073 0.000116022 0.000008995 12 1 -0.000026128 0.000294071 -0.000036600 13 6 -0.000464441 -0.001919926 0.004238971 14 6 0.000757399 -0.000102248 0.002499485 15 6 0.001682864 -0.001617847 0.001560576 16 6 0.003785109 0.000513404 -0.000957183 17 6 0.000842945 0.002467308 -0.002607693 18 6 -0.002632685 0.002084221 -0.001425228 19 6 -0.003107617 -0.000251887 0.001838415 20 1 -0.000035801 0.000088975 -0.000069996 21 1 -0.000118903 0.000014786 0.000059584 22 1 0.000084637 0.000040964 -0.000111252 23 1 0.000145531 0.000020960 -0.000093670 24 1 0.000036827 0.000539079 0.000170344 25 8 0.001063390 -0.004727811 -0.004586906 26 1 0.000411453 0.000619349 -0.000323422 27 1 -0.000528632 -0.000126091 0.000382900 28 8 -0.000315596 0.001463687 0.002555966 29 1 0.000551118 0.002012503 -0.001395086 30 1 -0.000623566 -0.000054935 -0.000959170 ------------------------------------------------------------------- Cartesian Forces: Max 0.005516808 RMS 0.001801663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010926346 RMS 0.002138739 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.68D-03 DEPred=-7.01D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 1.4270D+00 1.4824D+00 Trust test= 9.52D-01 RLast= 4.94D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00550 0.00579 0.01497 0.01574 Eigenvalues --- 0.01863 0.01913 0.02791 0.02823 0.02829 Eigenvalues --- 0.02836 0.02839 0.02841 0.02850 0.02851 Eigenvalues --- 0.02857 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02869 0.04575 0.05221 Eigenvalues --- 0.05551 0.06596 0.08238 0.08350 0.15928 Eigenvalues --- 0.15966 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16142 0.18007 0.19777 0.21701 0.21995 Eigenvalues --- 0.21999 0.22000 0.22117 0.23326 0.23479 Eigenvalues --- 0.24838 0.25007 0.27001 0.30405 0.31034 Eigenvalues --- 0.31793 0.31871 0.32608 0.33228 0.33238 Eigenvalues --- 0.33246 0.33255 0.33290 0.33308 0.33327 Eigenvalues --- 0.33357 0.33381 0.39181 0.43880 0.45985 Eigenvalues --- 0.49787 0.50498 0.50504 0.50702 0.51202 Eigenvalues --- 0.56256 0.56298 0.56565 0.56687 0.56765 Eigenvalues --- 0.56898 0.56955 0.59057 0.59521 RFO step: Lambda=-4.39289843D-03 EMin= 2.07945760D-03 Quartic linear search produced a step of -0.05738. Iteration 1 RMS(Cart)= 0.17608714 RMS(Int)= 0.00547508 Iteration 2 RMS(Cart)= 0.01608103 RMS(Int)= 0.00008865 Iteration 3 RMS(Cart)= 0.00008752 RMS(Int)= 0.00008426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85811 -0.00211 -0.00101 -0.00038 -0.00139 2.85671 R2 2.99460 0.00168 -0.00089 0.00873 0.00785 3.00244 R3 2.68556 0.00159 0.00102 -0.00591 -0.00489 2.68067 R4 2.07975 -0.00021 -0.00084 0.00437 0.00353 2.08328 R5 2.65054 -0.00331 0.00126 -0.01088 -0.00960 2.64095 R6 2.65019 -0.00367 0.00115 -0.01065 -0.00948 2.64072 R7 2.64584 -0.00370 0.00126 -0.01164 -0.01038 2.63546 R8 2.05957 -0.00003 -0.00060 0.00300 0.00239 2.06196 R9 2.64511 -0.00361 0.00134 -0.01163 -0.01031 2.63479 R10 2.05560 -0.00006 -0.00071 0.00367 0.00296 2.05855 R11 2.64873 -0.00359 0.00142 -0.01246 -0.01106 2.63766 R12 2.05530 -0.00012 -0.00076 0.00375 0.00300 2.05829 R13 2.64290 -0.00382 0.00119 -0.01119 -0.01000 2.63290 R14 2.05594 -0.00016 -0.00078 0.00396 0.00318 2.05911 R15 2.05098 0.00043 -0.00037 0.00305 0.00268 2.05366 R16 2.85425 -0.00235 -0.00008 -0.00949 -0.00957 2.84468 R17 2.71093 0.00185 0.00100 -0.00220 -0.00120 2.70973 R18 2.07925 -0.00058 -0.00078 0.00265 0.00187 2.08112 R19 2.65393 -0.00329 0.00126 -0.01050 -0.00923 2.64470 R20 2.65156 -0.00342 0.00133 -0.01153 -0.01020 2.64136 R21 2.64437 -0.00378 0.00125 -0.01162 -0.01036 2.63401 R22 2.05487 0.00021 -0.00047 0.00298 0.00251 2.05738 R23 2.64629 -0.00361 0.00138 -0.01234 -0.01096 2.63534 R24 2.05551 -0.00017 -0.00078 0.00390 0.00312 2.05863 R25 2.64713 -0.00378 0.00130 -0.01162 -0.01033 2.63680 R26 2.05479 -0.00012 -0.00078 0.00388 0.00311 2.05790 R27 2.64370 -0.00377 0.00128 -0.01208 -0.01081 2.63289 R28 2.05505 -0.00007 -0.00076 0.00395 0.00319 2.05824 R29 2.05791 0.00000 -0.00057 0.00260 0.00203 2.05994 R30 1.84145 -0.00066 0.00063 -0.00318 -0.00255 1.83890 R31 1.84747 -0.00064 0.00071 -0.00337 -0.00265 1.84482 A1 1.99468 -0.01093 -0.00070 -0.04796 -0.04840 1.94628 A2 1.89902 0.00182 0.00224 0.00812 0.01073 1.90974 A3 1.88267 0.00238 -0.00338 0.00899 0.00558 1.88825 A4 1.92211 0.00910 0.00455 0.01867 0.02325 1.94536 A5 1.86759 0.00055 -0.00318 0.01242 0.00905 1.87664 A6 1.89504 -0.00291 -0.00030 0.00142 0.00074 1.89578 A7 2.09231 0.00073 0.00013 0.00261 0.00256 2.09487 A8 2.11265 -0.00142 -0.00073 -0.00256 -0.00347 2.10918 A9 2.07818 0.00069 0.00051 0.00028 0.00072 2.07890 A10 2.10684 -0.00036 -0.00020 -0.00067 -0.00083 2.10601 A11 2.08766 0.00013 -0.00007 0.00070 0.00061 2.08827 A12 2.08867 0.00022 0.00027 -0.00004 0.00021 2.08888 A13 2.09287 -0.00015 -0.00013 0.00043 0.00031 2.09318 A14 2.09301 0.00012 -0.00004 0.00055 0.00051 2.09352 A15 2.09721 0.00003 0.00017 -0.00100 -0.00083 2.09638 A16 2.08795 0.00020 0.00007 0.00038 0.00044 2.08839 A17 2.09744 -0.00012 -0.00009 0.00007 -0.00001 2.09743 A18 2.09771 -0.00009 0.00001 -0.00042 -0.00041 2.09730 A19 2.09965 0.00028 0.00017 0.00000 0.00017 2.09982 A20 2.09340 -0.00007 0.00013 -0.00108 -0.00095 2.09244 A21 2.09011 -0.00021 -0.00030 0.00110 0.00080 2.09091 A22 2.10066 -0.00066 -0.00046 -0.00032 -0.00073 2.09993 A23 2.08184 -0.00015 0.00003 -0.00359 -0.00358 2.07825 A24 2.10022 0.00081 0.00038 0.00400 0.00437 2.10458 A25 2.02050 -0.00885 0.00032 -0.03718 -0.03664 1.98387 A26 1.83703 0.00814 0.00090 0.03141 0.03237 1.86939 A27 1.87432 0.00067 -0.00277 0.01282 0.01009 1.88442 A28 1.92905 0.00089 0.00390 -0.00612 -0.00186 1.92719 A29 1.89353 0.00281 -0.00198 0.01430 0.01237 1.90590 A30 1.90626 -0.00366 -0.00082 -0.01477 -0.01584 1.89042 A31 2.11003 -0.00087 -0.00050 -0.00165 -0.00220 2.10783 A32 2.09359 0.00051 0.00018 0.00079 0.00092 2.09451 A33 2.07954 0.00035 0.00030 0.00070 0.00097 2.08050 A34 2.10120 -0.00049 -0.00034 -0.00011 -0.00046 2.10075 A35 2.08937 0.00006 -0.00009 -0.00074 -0.00085 2.08852 A36 2.09261 0.00043 0.00042 0.00086 0.00126 2.09387 A37 2.09729 0.00019 0.00017 -0.00063 -0.00046 2.09683 A38 2.09033 -0.00013 -0.00026 0.00123 0.00097 2.09130 A39 2.09554 -0.00006 0.00009 -0.00061 -0.00052 2.09502 A40 2.08915 0.00019 0.00004 0.00060 0.00063 2.08977 A41 2.09676 -0.00003 0.00003 -0.00021 -0.00018 2.09658 A42 2.09727 -0.00016 -0.00007 -0.00037 -0.00044 2.09683 A43 2.09580 -0.00007 -0.00011 0.00076 0.00065 2.09645 A44 2.09666 -0.00008 0.00006 -0.00103 -0.00097 2.09570 A45 2.09069 0.00014 0.00005 0.00027 0.00032 2.09100 A46 2.10332 -0.00017 -0.00007 -0.00121 -0.00128 2.10204 A47 2.08924 -0.00004 -0.00017 0.00059 0.00041 2.08965 A48 2.09062 0.00021 0.00025 0.00062 0.00086 2.09149 A49 1.87205 0.00032 0.00132 -0.00745 -0.00613 1.86591 A50 1.84579 0.00283 0.00138 -0.00150 -0.00012 1.84568 D1 1.62899 -0.00412 -0.00622 -0.09737 -0.10359 1.52540 D2 -1.52312 -0.00341 -0.00906 -0.06035 -0.06943 -1.59255 D3 -2.49804 0.00142 0.00125 -0.10071 -0.09943 -2.59747 D4 0.63304 0.00213 -0.00159 -0.06369 -0.06527 0.56776 D5 -0.44541 0.00027 0.00017 -0.08965 -0.08948 -0.53489 D6 2.68566 0.00098 -0.00267 -0.05263 -0.05532 2.63034 D7 0.17278 0.00153 -0.00268 0.16544 0.16276 0.33554 D8 2.30832 0.00317 0.00337 0.15764 0.16073 2.46905 D9 -1.94514 0.00323 0.00161 0.16183 0.16346 -1.78167 D10 -1.97089 0.00004 -0.00905 0.17519 0.16641 -1.80448 D11 0.16465 0.00168 -0.00300 0.16739 0.16438 0.32902 D12 2.19438 0.00174 -0.00475 0.17158 0.16712 2.36149 D13 2.25569 -0.00172 -0.00916 0.15628 0.14710 2.40280 D14 -1.89195 -0.00008 -0.00311 0.14847 0.14507 -1.74688 D15 0.13778 -0.00001 -0.00487 0.15267 0.14781 0.28558 D16 -2.22703 0.00174 -0.00103 -0.04279 -0.04372 -2.27075 D17 -0.02818 -0.00459 0.00343 -0.08507 -0.08173 -0.10990 D18 2.01139 -0.00049 0.00196 -0.05879 -0.05684 1.95455 D19 -3.12881 0.00055 -0.00166 0.03068 0.02909 -3.09972 D20 0.01613 0.00063 -0.00204 0.03447 0.03249 0.04862 D21 0.02309 -0.00013 0.00116 -0.00559 -0.00445 0.01864 D22 -3.11515 -0.00005 0.00078 -0.00180 -0.00105 -3.11620 D23 3.13582 -0.00062 0.00183 -0.03294 -0.03105 3.10477 D24 -0.03868 -0.00061 0.00058 -0.02955 -0.02893 -0.06761 D25 -0.01621 0.00008 -0.00099 0.00380 0.00281 -0.01339 D26 3.09248 0.00009 -0.00224 0.00719 0.00493 3.09741 D27 -0.01398 0.00011 -0.00048 0.00359 0.00312 -0.01086 D28 -3.14027 0.00010 -0.00044 0.00472 0.00428 -3.13599 D29 3.12426 0.00003 -0.00009 -0.00021 -0.00028 3.12398 D30 -0.00203 0.00002 -0.00005 0.00092 0.00088 -0.00115 D31 -0.00220 -0.00003 -0.00036 0.00025 -0.00011 -0.00232 D32 -3.12997 -0.00006 0.00023 -0.00229 -0.00206 -3.13203 D33 3.12404 -0.00002 -0.00040 -0.00087 -0.00126 3.12278 D34 -0.00372 -0.00005 0.00019 -0.00340 -0.00321 -0.00693 D35 0.00900 -0.00002 0.00052 -0.00201 -0.00150 0.00750 D36 -3.12421 -0.00005 0.00085 -0.00452 -0.00367 -3.12788 D37 3.13676 0.00002 -0.00007 0.00053 0.00045 3.13721 D38 0.00355 -0.00002 0.00026 -0.00198 -0.00171 0.00184 D39 0.00030 -0.00001 0.00016 -0.00004 0.00013 0.00044 D40 -3.10804 0.00000 0.00143 -0.00331 -0.00186 -3.10990 D41 3.13353 0.00002 -0.00017 0.00245 0.00229 3.13582 D42 0.02519 0.00003 0.00111 -0.00082 0.00029 0.02548 D43 1.48607 0.00231 0.01005 -0.00381 0.00631 1.49237 D44 -1.64720 0.00281 0.00770 0.01865 0.02639 -1.62081 D45 -0.59989 -0.00286 0.00533 -0.01425 -0.00896 -0.60885 D46 2.55003 -0.00236 0.00297 0.00821 0.01113 2.56116 D47 -2.68953 -0.00067 0.00529 -0.00140 0.00389 -2.68564 D48 0.46039 -0.00016 0.00294 0.02105 0.02398 0.48437 D49 -2.85493 0.00249 -0.00114 -0.00394 -0.00516 -2.86008 D50 -0.66144 -0.00248 0.00256 -0.03263 -0.03013 -0.69156 D51 1.42052 -0.00076 0.00197 -0.02801 -0.02591 1.39461 D52 -3.12887 0.00027 -0.00130 0.01175 0.01043 -3.11844 D53 0.01321 0.00006 0.00014 -0.00077 -0.00063 0.01257 D54 0.00446 -0.00023 0.00104 -0.01053 -0.00950 -0.00503 D55 -3.13665 -0.00044 0.00248 -0.02304 -0.02056 3.12598 D56 3.12196 -0.00026 0.00103 -0.01103 -0.01003 3.11194 D57 -0.01959 -0.00029 0.00141 -0.01458 -0.01319 -0.03278 D58 -0.01145 0.00024 -0.00129 0.01104 0.00976 -0.00169 D59 3.13018 0.00021 -0.00091 0.00749 0.00660 3.13678 D60 0.00527 0.00005 -0.00010 0.00238 0.00227 0.00755 D61 3.14023 0.00002 0.00017 -0.00047 -0.00030 3.13993 D62 -3.13680 0.00027 -0.00155 0.01492 0.01337 -3.12343 D63 -0.00185 0.00023 -0.00128 0.01207 0.01079 0.00895 D64 -0.00808 0.00011 -0.00059 0.00538 0.00479 -0.00329 D65 3.13788 0.00001 0.00004 -0.00028 -0.00024 3.13764 D66 3.14017 0.00015 -0.00086 0.00823 0.00737 -3.13565 D67 0.00295 0.00004 -0.00023 0.00257 0.00233 0.00528 D68 0.00113 -0.00010 0.00034 -0.00488 -0.00454 -0.00341 D69 -3.13157 -0.00013 0.00056 -0.00505 -0.00449 -3.13606 D70 3.13835 0.00001 -0.00029 0.00078 0.00049 3.13884 D71 0.00564 -0.00002 -0.00007 0.00062 0.00055 0.00619 D72 0.00871 -0.00009 0.00060 -0.00339 -0.00279 0.00592 D73 -3.13292 -0.00006 0.00022 0.00016 0.00038 -3.13255 D74 3.14144 -0.00006 0.00039 -0.00324 -0.00285 3.13859 D75 -0.00019 -0.00003 0.00000 0.00032 0.00032 0.00013 Item Value Threshold Converged? Maximum Force 0.010926 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.573507 0.001800 NO RMS Displacement 0.173638 0.001200 NO Predicted change in Energy=-2.869641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162749 0.100930 0.012704 2 6 0 -0.015209 0.139274 1.516706 3 6 0 1.252977 0.052404 2.097434 4 6 0 1.400732 0.036354 3.484118 5 6 0 0.276525 0.120512 4.304526 6 6 0 -0.991462 0.223257 3.730171 7 6 0 -1.137094 0.232896 2.344567 8 1 0 -2.119322 0.342221 1.892570 9 1 0 -1.871567 0.302163 4.367740 10 1 0 0.387998 0.117312 5.388005 11 1 0 2.395159 -0.026394 3.924389 12 1 0 2.136649 0.002978 1.459254 13 6 0 -0.276541 -1.390253 -0.523753 14 6 0 -0.671485 -2.384834 0.534959 15 6 0 -2.018770 -2.606741 0.841910 16 6 0 -2.373948 -3.509409 1.842847 17 6 0 -1.386563 -4.192103 2.552635 18 6 0 -0.041591 -3.970914 2.254157 19 6 0 0.313039 -3.074566 1.248179 20 1 0 1.364920 -2.911631 1.013104 21 1 0 0.733962 -4.504963 2.801521 22 1 0 -1.664215 -4.894540 3.337109 23 1 0 -3.425341 -3.674204 2.075588 24 1 0 -2.791294 -2.062660 0.301086 25 8 0 -1.238018 -1.383632 -1.587553 26 1 0 -1.499081 -2.308773 -1.738865 27 1 0 0.701019 -1.676154 -0.942633 28 8 0 -1.286024 0.877662 -0.370984 29 1 0 -1.809858 0.309424 -0.967421 30 1 0 0.741880 0.546008 -0.433269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511708 0.000000 3 C 2.520463 1.397529 0.000000 4 C 3.807802 2.426148 1.394627 0.000000 5 C 4.314289 2.803106 2.414406 1.394272 0.000000 6 C 3.810682 2.420651 2.780743 2.412067 1.395790 7 C 2.530682 1.397407 2.409583 2.788864 2.419171 8 H 2.724022 2.147033 3.390923 3.875223 3.406871 9 H 4.682616 3.406023 3.870329 3.399909 2.156685 10 H 5.403466 3.892302 3.402978 2.158001 1.089202 11 H 4.675509 3.410903 2.156051 1.089340 2.157475 12 H 2.718333 2.156936 1.091142 2.154707 3.401389 13 C 1.588824 2.563439 3.360253 4.572907 5.089260 14 C 2.590480 2.786690 3.476350 4.342093 4.624405 15 C 3.385835 3.465574 4.399059 5.065590 4.969507 16 C 4.612307 4.356937 5.089785 5.432717 5.124568 17 C 5.136059 4.659891 5.018986 5.149419 4.943039 18 C 4.649592 4.175904 4.229368 4.432979 4.587481 19 C 3.440429 3.241700 3.373820 3.982503 4.421665 20 H 3.522797 3.386206 3.158133 3.846792 4.605644 21 H 5.458557 4.876571 4.640550 4.640483 4.885007 22 H 6.185531 5.601104 5.875292 5.807687 5.463801 23 H 5.399225 5.146257 5.981199 6.248454 5.750813 24 H 3.416655 3.746050 4.904741 5.666624 5.495933 25 O 2.433300 3.667550 4.674011 5.890773 6.266808 26 H 3.265033 4.335152 5.278841 6.417794 6.751057 27 H 2.194719 3.139603 3.540420 4.797750 5.562453 28 O 1.418547 2.392397 3.636023 4.773706 4.987508 29 H 1.927974 3.069300 4.340548 5.495331 5.672928 30 H 1.102425 2.130967 2.628559 4.004966 4.779572 6 7 8 9 10 6 C 0.000000 7 C 1.393270 0.000000 8 H 2.159398 1.086750 0.000000 9 H 1.089635 2.153480 2.487861 0.000000 10 H 2.159293 3.406138 4.307586 2.486110 0.000000 11 H 3.401360 3.878129 4.964343 4.302262 2.488277 12 H 3.871778 3.399123 4.291402 4.961310 4.301852 13 C 4.605475 3.406233 3.497988 5.416187 6.137038 14 C 4.136896 3.216206 3.372857 4.832221 5.561950 15 C 4.172086 3.331496 3.132151 4.573278 5.820651 16 C 4.405230 3.973207 3.860358 4.599517 5.774911 17 C 4.586731 4.436907 4.640336 4.871167 5.455222 18 C 4.546641 4.345149 4.801129 5.106392 5.169057 19 C 4.328701 3.774157 4.243354 5.089840 5.227989 20 H 4.771007 4.233310 4.847778 5.661881 5.410049 21 H 5.118158 5.114388 5.697597 5.687731 5.308015 22 H 5.176770 5.249152 5.451375 5.301974 5.791064 23 H 4.883812 4.535841 4.227393 4.845583 6.315794 24 H 4.497047 3.490239 2.961050 4.793324 6.382548 25 O 5.560672 4.252636 3.983280 6.221640 7.318139 26 H 6.048075 4.823436 4.538699 6.651793 7.761393 27 H 5.320466 4.222418 4.479569 6.223504 6.587221 28 O 4.163471 2.795018 2.470781 4.809321 6.045365 29 H 4.769127 3.380494 2.876872 5.335523 6.727475 30 H 4.521380 3.368228 3.692903 5.471677 5.847755 11 12 13 14 15 11 H 0.000000 12 H 2.478826 0.000000 13 C 5.365078 3.420072 0.000000 14 C 5.143421 3.800208 1.505338 0.000000 15 C 5.970146 4.945630 2.525913 1.399514 0.000000 16 C 6.261676 5.729702 3.806669 2.423555 1.393857 17 C 5.791050 5.586341 4.306585 2.801531 2.416535 18 C 4.928151 4.600915 3.798920 2.422407 2.786511 19 C 4.559460 3.583488 2.514808 1.397749 2.412727 20 H 4.226294 3.047878 2.714943 2.157100 3.401709 21 H 4.906933 4.908232 4.666903 3.406983 3.875675 22 H 6.365710 6.477545 5.395546 3.890525 3.403785 23 H 7.113565 6.696064 4.678456 3.408774 2.154039 24 H 6.646352 5.467434 2.730654 2.156869 1.088718 25 O 6.739702 4.753325 1.433929 2.414212 2.829816 26 H 7.242016 5.365696 1.953146 2.420945 2.649388 27 H 5.411074 3.263370 1.101283 2.137586 3.383465 28 O 5.728757 3.978635 2.487134 3.441260 3.761528 29 H 6.459470 4.643014 2.331696 3.288171 3.438217 30 H 4.695760 2.412863 2.189629 3.394834 4.380307 16 17 18 19 20 16 C 0.000000 17 C 1.394561 0.000000 18 C 2.412892 1.395336 0.000000 19 C 2.786148 2.416432 1.393267 0.000000 20 H 3.876202 3.403002 2.154197 1.090074 0.000000 21 H 3.401366 2.157881 1.089174 2.153157 2.476944 22 H 2.157575 1.088994 2.158420 3.403743 4.302160 23 H 1.089382 2.156945 3.401424 3.875521 4.965580 24 H 2.155061 3.402539 3.875150 3.399680 4.301376 25 O 4.192482 5.005071 4.783743 3.647795 3.984154 26 H 3.877574 4.687917 4.564122 3.576681 4.017371 27 H 4.535983 4.785906 4.004604 2.627877 2.406673 28 O 5.032993 5.853220 5.652315 4.560570 4.827209 29 H 4.774860 5.730072 5.641509 4.568038 4.937296 30 H 5.597811 5.991293 5.314007 4.014938 3.799400 21 22 23 24 25 21 H 0.000000 22 H 2.487947 0.000000 23 H 4.303132 2.486407 0.000000 24 H 4.964318 4.302010 2.479505 0.000000 25 O 5.735450 6.063037 4.842489 2.537854 0.000000 26 H 5.515871 5.699032 4.486082 2.427300 0.973106 27 H 4.692753 5.853933 5.488962 3.727261 2.064305 28 O 6.566414 6.871048 5.593021 3.370907 2.568228 29 H 6.622256 6.755104 5.266781 2.863409 1.891561 30 H 5.998019 7.043054 6.439742 4.452835 2.995977 26 27 28 29 30 26 H 0.000000 27 H 2.423764 0.000000 28 O 3.474170 3.285894 0.000000 29 H 2.747119 3.201193 0.976235 0.000000 30 H 3.856975 2.280159 2.055789 2.617758 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.185084 -1.986139 0.331507 2 6 0 1.212379 -0.905303 0.083076 3 6 0 1.988047 -0.421461 1.140112 4 6 0 2.904428 0.609837 0.936021 5 6 0 3.061952 1.158909 -0.335868 6 6 0 2.301216 0.669011 -1.398653 7 6 0 1.381920 -0.357156 -1.191104 8 1 0 0.808489 -0.761988 -2.020750 9 1 0 2.430475 1.086586 -2.396765 10 1 0 3.782872 1.958393 -0.501582 11 1 0 3.506823 0.974486 1.767172 12 1 0 1.879868 -0.859448 2.133619 13 6 0 -1.213549 -1.371435 0.767773 14 6 0 -1.373125 0.081840 0.409206 15 6 0 -1.830449 0.460562 -0.858099 16 6 0 -1.948855 1.809019 -1.190483 17 6 0 -1.603062 2.791703 -0.263359 18 6 0 -1.141754 2.419708 0.999881 19 6 0 -1.031041 1.071819 1.334744 20 1 0 -0.678160 0.786486 2.325864 21 1 0 -0.875042 3.182623 1.730035 22 1 0 -1.692168 3.845143 -0.524572 23 1 0 -2.304295 2.093893 -2.180061 24 1 0 -2.085068 -0.304335 -1.589816 25 8 0 -2.234481 -2.157126 0.138057 26 1 0 -3.058502 -1.641789 0.186537 27 1 0 -1.310540 -1.488111 1.858554 28 8 0 0.058444 -2.792179 -0.828896 29 1 0 -0.899124 -2.845573 -1.011232 30 1 0 0.543508 -2.617408 1.161188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6522318 0.5717470 0.3949444 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1082.8337359535 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.46D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992386 -0.007972 -0.025478 0.120242 Ang= -14.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.001482106 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1317504560 words. Actual scratch disk usage= 1302512688 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1052927679D+00 E2= -0.2903781684D+00 alpha-beta T2 = 0.5404936361D+00 E2= -0.1567767084D+01 beta-beta T2 = 0.1052927679D+00 E2= -0.2903781684D+00 ANorm= 0.1323283481D+01 E2 = -0.2148523421D+01 EUMP2 = -0.69015000552742D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=4.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.14D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-04 Max=7.95D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=3.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=6.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.66D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.65D-06 Max=4.35D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.21D-07 Max=1.74D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-07 Max=6.37D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.76D-08 Max=2.54D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.33D-08 Max=8.59D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.39D-09 Max=3.86D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.19D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-09 Max=3.77D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.27D-10 Max=9.28D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.23D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.18D-11 Max=8.45D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000765199 -0.002069106 -0.000316666 2 6 0.003650971 0.000702351 -0.001796525 3 6 0.002255200 -0.000732726 -0.001720417 4 6 0.002689414 -0.000096639 0.000931957 5 6 0.000142144 -0.000379626 0.002941201 6 6 -0.001708276 0.000185307 0.001431484 7 6 -0.002842234 0.000259890 -0.001433700 8 1 0.000776330 -0.000081073 0.000116117 9 1 0.000887390 -0.000054815 -0.000885979 10 1 -0.000055536 -0.000059150 -0.001126736 11 1 -0.000912009 0.000064828 -0.000469488 12 1 -0.000489081 0.000376334 0.000328382 13 6 -0.000139337 0.000409047 0.002711249 14 6 0.000625665 -0.000111375 0.000199004 15 6 -0.001860749 0.001734815 -0.001450931 16 6 -0.002486040 -0.000187244 0.000869900 17 6 -0.000711909 -0.001674428 0.002354277 18 6 0.002166080 -0.001553165 0.001343391 19 6 0.002030606 -0.000637747 -0.000209438 20 1 -0.000984713 -0.000100969 0.000169157 21 1 -0.000835203 0.000597727 -0.000471138 22 1 0.000347623 0.000676238 -0.000870324 23 1 0.001119267 0.000168268 -0.000407078 24 1 0.000564515 -0.000370719 0.000163384 25 8 0.000524521 0.006396043 -0.002512972 26 1 -0.000150719 -0.000177607 0.000021942 27 1 0.000578882 0.001101005 0.003399562 28 8 -0.003290376 -0.003840471 0.001426981 29 1 0.000397472 0.000385823 -0.003420885 30 1 -0.001524698 -0.000930815 -0.001315712 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396043 RMS 0.001578914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007733933 RMS 0.001514269 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.10D-03 DEPred=-2.87D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 2.4000D+00 1.6292D+00 Trust test= 1.08D+00 RLast= 5.43D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00579 0.00597 0.01367 0.01580 Eigenvalues --- 0.01884 0.01915 0.02778 0.02828 0.02831 Eigenvalues --- 0.02837 0.02840 0.02842 0.02850 0.02851 Eigenvalues --- 0.02858 0.02861 0.02861 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02869 0.04779 0.05245 Eigenvalues --- 0.05587 0.06177 0.07988 0.08420 0.15923 Eigenvalues --- 0.15954 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16198 0.17887 0.19920 0.21964 0.21997 Eigenvalues --- 0.22000 0.22009 0.22120 0.23466 0.23597 Eigenvalues --- 0.24883 0.25285 0.30058 0.30974 0.31782 Eigenvalues --- 0.31861 0.32455 0.33228 0.33238 0.33245 Eigenvalues --- 0.33255 0.33285 0.33298 0.33326 0.33351 Eigenvalues --- 0.33379 0.35867 0.42786 0.44130 0.47880 Eigenvalues --- 0.50461 0.50467 0.50647 0.50742 0.56223 Eigenvalues --- 0.56268 0.56565 0.56675 0.56758 0.56896 Eigenvalues --- 0.56948 0.59001 0.59368 0.69817 RFO step: Lambda=-5.58589704D-03 EMin= 8.51604473D-04 Quartic linear search produced a step of 0.58352. Iteration 1 RMS(Cart)= 0.19760154 RMS(Int)= 0.02782276 Iteration 2 RMS(Cart)= 0.12979915 RMS(Int)= 0.00226523 Iteration 3 RMS(Cart)= 0.00648933 RMS(Int)= 0.00011615 Iteration 4 RMS(Cart)= 0.00001559 RMS(Int)= 0.00011603 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85671 -0.00124 -0.00081 -0.00367 -0.00448 2.85223 R2 3.00244 -0.00773 0.00458 -0.01576 -0.01118 2.99126 R3 2.68067 0.00094 -0.00285 -0.00082 -0.00367 2.67699 R4 2.08328 -0.00109 0.00206 -0.00149 0.00057 2.08385 R5 2.64095 0.00175 -0.00560 -0.00052 -0.00607 2.63488 R6 2.64072 0.00101 -0.00553 -0.00160 -0.00708 2.63364 R7 2.63546 0.00138 -0.00606 -0.00154 -0.00760 2.62787 R8 2.06196 -0.00061 0.00140 -0.00066 0.00074 2.06270 R9 2.63479 0.00185 -0.00602 -0.00076 -0.00683 2.62796 R10 2.05855 -0.00103 0.00173 -0.00149 0.00023 2.05879 R11 2.63766 0.00197 -0.00646 -0.00098 -0.00749 2.63017 R12 2.05829 -0.00113 0.00175 -0.00177 -0.00002 2.05827 R13 2.63290 0.00154 -0.00584 -0.00111 -0.00694 2.62596 R14 2.05911 -0.00124 0.00185 -0.00193 -0.00008 2.05903 R15 2.05366 -0.00076 0.00156 -0.00127 0.00030 2.05396 R16 2.84468 0.00216 -0.00558 0.00084 -0.00474 2.83993 R17 2.70973 0.00163 -0.00070 0.00333 0.00263 2.71236 R18 2.08112 -0.00107 0.00109 -0.00241 -0.00132 2.07980 R19 2.64470 0.00141 -0.00539 -0.00075 -0.00612 2.63858 R20 2.64136 0.00211 -0.00595 -0.00027 -0.00621 2.63515 R21 2.63401 0.00174 -0.00605 -0.00104 -0.00709 2.62692 R22 2.05738 -0.00067 0.00147 -0.00094 0.00052 2.05790 R23 2.63534 0.00182 -0.00639 -0.00120 -0.00761 2.62773 R24 2.05863 -0.00119 0.00182 -0.00185 -0.00003 2.05861 R25 2.63680 0.00160 -0.00603 -0.00112 -0.00716 2.62964 R26 2.05790 -0.00115 0.00181 -0.00179 0.00002 2.05792 R27 2.63289 0.00167 -0.00631 -0.00137 -0.00768 2.62521 R28 2.05824 -0.00112 0.00186 -0.00167 0.00019 2.05843 R29 2.05994 -0.00100 0.00119 -0.00195 -0.00077 2.05917 R30 1.83890 0.00021 -0.00149 0.00010 -0.00139 1.83751 R31 1.84482 0.00165 -0.00155 0.00222 0.00067 1.84548 A1 1.94628 0.00067 -0.02824 -0.01839 -0.04669 1.89959 A2 1.90974 0.00454 0.00626 0.03030 0.03665 1.94639 A3 1.88825 -0.00181 0.00326 -0.00747 -0.00477 1.88348 A4 1.94536 -0.00532 0.01357 -0.01123 0.00272 1.94808 A5 1.87664 0.00094 0.00528 -0.00003 0.00471 1.88135 A6 1.89578 0.00099 0.00043 0.00680 0.00694 1.90272 A7 2.09487 -0.00106 0.00149 -0.00322 -0.00218 2.09269 A8 2.10918 0.00019 -0.00202 -0.00037 -0.00284 2.10634 A9 2.07890 0.00087 0.00042 0.00312 0.00333 2.08223 A10 2.10601 -0.00021 -0.00048 -0.00108 -0.00145 2.10456 A11 2.08827 0.00007 0.00035 0.00029 0.00058 2.08885 A12 2.08888 0.00014 0.00012 0.00077 0.00084 2.08972 A13 2.09318 -0.00027 0.00018 -0.00077 -0.00058 2.09260 A14 2.09352 0.00008 0.00030 0.00040 0.00069 2.09421 A15 2.09638 0.00020 -0.00049 0.00038 -0.00011 2.09626 A16 2.08839 0.00003 0.00026 0.00044 0.00065 2.08904 A17 2.09743 -0.00008 -0.00001 -0.00050 -0.00048 2.09695 A18 2.09730 0.00005 -0.00024 0.00004 -0.00018 2.09713 A19 2.09982 0.00032 0.00010 0.00156 0.00166 2.10148 A20 2.09244 0.00005 -0.00056 -0.00016 -0.00072 2.09172 A21 2.09091 -0.00036 0.00047 -0.00138 -0.00093 2.08998 A22 2.09993 -0.00073 -0.00043 -0.00331 -0.00362 2.09631 A23 2.07825 0.00014 -0.00209 -0.00199 -0.00415 2.07411 A24 2.10458 0.00060 0.00255 0.00540 0.00788 2.11247 A25 1.98387 0.00251 -0.02138 -0.00553 -0.02677 1.95710 A26 1.86939 -0.00733 0.01889 -0.02261 -0.00367 1.86573 A27 1.88442 -0.00007 0.00589 -0.00443 0.00158 1.88599 A28 1.92719 0.00418 -0.00108 0.01789 0.01681 1.94401 A29 1.90590 -0.00106 0.00722 0.01236 0.01954 1.92544 A30 1.89042 0.00164 -0.00924 0.00165 -0.00791 1.88252 A31 2.10783 -0.00165 -0.00129 -0.00655 -0.00797 2.09986 A32 2.09451 0.00181 0.00054 0.00632 0.00672 2.10123 A33 2.08050 -0.00017 0.00056 -0.00005 0.00045 2.08096 A34 2.10075 -0.00006 -0.00027 -0.00054 -0.00081 2.09994 A35 2.08852 -0.00011 -0.00050 -0.00131 -0.00187 2.08665 A36 2.09387 0.00017 0.00074 0.00179 0.00248 2.09635 A37 2.09683 0.00022 -0.00027 0.00056 0.00030 2.09713 A38 2.09130 -0.00022 0.00056 -0.00049 0.00007 2.09137 A39 2.09502 0.00000 -0.00030 -0.00007 -0.00038 2.09464 A40 2.08977 -0.00008 0.00037 0.00000 0.00035 2.09012 A41 2.09658 0.00010 -0.00010 0.00042 0.00032 2.09690 A42 2.09683 -0.00002 -0.00026 -0.00042 -0.00067 2.09616 A43 2.09645 -0.00015 0.00038 -0.00016 0.00022 2.09667 A44 2.09570 0.00002 -0.00056 -0.00057 -0.00113 2.09456 A45 2.09100 0.00013 0.00019 0.00075 0.00093 2.09194 A46 2.10204 0.00024 -0.00075 0.00019 -0.00053 2.10151 A47 2.08965 -0.00019 0.00024 -0.00079 -0.00056 2.08909 A48 2.09149 -0.00005 0.00050 0.00061 0.00110 2.09258 A49 1.86591 0.00005 -0.00358 -0.00270 -0.00628 1.85963 A50 1.84568 0.00072 -0.00007 0.00303 0.00296 1.84864 D1 1.52540 0.00105 -0.06045 -0.04219 -0.10223 1.42317 D2 -1.59255 0.00134 -0.04052 -0.01860 -0.05881 -1.65136 D3 -2.59747 -0.00206 -0.05802 -0.04766 -0.10585 -2.70332 D4 0.56776 -0.00177 -0.03809 -0.02407 -0.06243 0.50533 D5 -0.53489 0.00064 -0.05221 -0.02680 -0.07910 -0.61399 D6 2.63034 0.00093 -0.03228 -0.00320 -0.03568 2.59467 D7 0.33554 0.00238 0.09498 0.22745 0.32242 0.65796 D8 2.46905 0.00405 0.09379 0.23045 0.32414 2.79319 D9 -1.78167 0.00216 0.09539 0.21849 0.31385 -1.46782 D10 -1.80448 -0.00014 0.09711 0.20958 0.30675 -1.49773 D11 0.32902 0.00153 0.09592 0.21258 0.30848 0.63750 D12 2.36149 -0.00037 0.09752 0.20061 0.29818 2.65967 D13 2.40280 0.00114 0.08584 0.20780 0.29368 2.69647 D14 -1.74688 0.00281 0.08465 0.21080 0.29540 -1.45148 D15 0.28558 0.00091 0.08625 0.19883 0.28511 0.57069 D16 -2.27075 -0.00160 -0.02551 -0.09414 -0.11956 -2.39031 D17 -0.10990 -0.00119 -0.04769 -0.10383 -0.15147 -0.26137 D18 1.95455 -0.00257 -0.03317 -0.10628 -0.13960 1.81495 D19 -3.09972 0.00039 0.01697 0.02463 0.04167 -3.05805 D20 0.04862 0.00043 0.01896 0.02699 0.04602 0.09464 D21 0.01864 0.00009 -0.00260 0.00140 -0.00123 0.01741 D22 -3.11620 0.00014 -0.00061 0.00377 0.00312 -3.11308 D23 3.10477 -0.00042 -0.01812 -0.02580 -0.04390 3.06087 D24 -0.06761 -0.00028 -0.01688 -0.02220 -0.03910 -0.10671 D25 -0.01339 -0.00011 0.00164 -0.00233 -0.00067 -0.01406 D26 3.09741 0.00004 0.00288 0.00126 0.00413 3.10154 D27 -0.01086 0.00005 0.00182 0.00198 0.00382 -0.00704 D28 -3.13599 -0.00002 0.00250 0.00114 0.00365 -3.13234 D29 3.12398 0.00000 -0.00016 -0.00039 -0.00053 3.12344 D30 -0.00115 -0.00006 0.00051 -0.00122 -0.00070 -0.00185 D31 -0.00232 -0.00015 -0.00006 -0.00435 -0.00441 -0.00673 D32 -3.13203 -0.00007 -0.00120 -0.00256 -0.00378 -3.13580 D33 3.12278 -0.00009 -0.00073 -0.00351 -0.00423 3.11855 D34 -0.00693 0.00000 -0.00187 -0.00173 -0.00360 -0.01052 D35 0.00750 0.00014 -0.00088 0.00343 0.00254 0.01004 D36 -3.12788 0.00006 -0.00214 0.00055 -0.00159 -3.12947 D37 3.13721 0.00005 0.00026 0.00164 0.00190 3.13911 D38 0.00184 -0.00002 -0.00100 -0.00123 -0.00224 -0.00040 D39 0.00044 -0.00001 0.00008 -0.00008 -0.00001 0.00043 D40 -3.10990 -0.00015 -0.00109 -0.00360 -0.00469 -3.11459 D41 3.13582 0.00007 0.00133 0.00280 0.00413 3.13994 D42 0.02548 -0.00007 0.00017 -0.00072 -0.00056 0.02492 D43 1.49237 -0.00217 0.00368 -0.02437 -0.02063 1.47174 D44 -1.62081 -0.00202 0.01540 -0.01290 0.00254 -1.61827 D45 -0.60885 0.00253 -0.00523 -0.00438 -0.00949 -0.61834 D46 2.56116 0.00268 0.00649 0.00709 0.01368 2.57484 D47 -2.68564 -0.00135 0.00227 -0.02486 -0.02274 -2.70838 D48 0.48437 -0.00120 0.01399 -0.01339 0.00043 0.48480 D49 -2.86008 -0.00125 -0.00301 -0.00859 -0.01161 -2.87169 D50 -0.69156 -0.00037 -0.01758 -0.01916 -0.03672 -0.72828 D51 1.39461 0.00181 -0.01512 0.00752 -0.00761 1.38700 D52 -3.11844 0.00030 0.00609 0.01249 0.01848 -3.09996 D53 0.01257 0.00021 -0.00037 0.00573 0.00530 0.01787 D54 -0.00503 0.00018 -0.00554 0.00122 -0.00432 -0.00936 D55 3.12598 0.00010 -0.01200 -0.00554 -0.01750 3.10848 D56 3.11194 -0.00030 -0.00585 -0.01158 -0.01753 3.09440 D57 -0.03278 -0.00017 -0.00770 -0.00942 -0.01720 -0.04999 D58 -0.00169 -0.00013 0.00570 -0.00019 0.00553 0.00384 D59 3.13678 0.00000 0.00385 0.00197 0.00586 -3.14055 D60 0.00755 -0.00009 0.00133 -0.00129 0.00002 0.00756 D61 3.13993 -0.00002 -0.00018 -0.00059 -0.00077 3.13915 D62 -3.12343 -0.00001 0.00780 0.00551 0.01330 -3.11014 D63 0.00895 0.00007 0.00630 0.00621 0.01251 0.02145 D64 -0.00329 -0.00005 0.00280 0.00032 0.00313 -0.00016 D65 3.13764 0.00005 -0.00014 0.00108 0.00094 3.13859 D66 -3.13565 -0.00012 0.00430 -0.00038 0.00392 -3.13173 D67 0.00528 -0.00002 0.00136 0.00038 0.00173 0.00702 D68 -0.00341 0.00010 -0.00265 0.00071 -0.00194 -0.00535 D69 -3.13606 -0.00001 -0.00262 -0.00170 -0.00433 -3.14039 D70 3.13884 0.00000 0.00029 -0.00005 0.00025 3.13909 D71 0.00619 -0.00011 0.00032 -0.00246 -0.00214 0.00405 D72 0.00592 -0.00001 -0.00163 -0.00077 -0.00242 0.00349 D73 -3.13255 -0.00014 0.00022 -0.00293 -0.00275 -3.13530 D74 3.13859 0.00009 -0.00166 0.00162 -0.00005 3.13854 D75 0.00013 -0.00003 0.00018 -0.00054 -0.00037 -0.00025 Item Value Threshold Converged? Maximum Force 0.007734 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.843776 0.001800 NO RMS Displacement 0.291011 0.001200 NO Predicted change in Energy=-4.714040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326223 0.123405 0.055814 2 6 0 -0.020415 0.164902 1.533264 3 6 0 1.303926 0.194648 1.968413 4 6 0 1.604544 0.133085 3.324741 5 6 0 0.577991 0.049456 4.259151 6 6 0 -0.745848 0.036052 3.829665 7 6 0 -1.046090 0.093651 2.474116 8 1 0 -2.076483 0.108945 2.128540 9 1 0 -1.552431 -0.017969 4.560225 10 1 0 0.808632 0.006472 5.322774 11 1 0 2.642383 0.165754 3.654517 12 1 0 2.111059 0.277397 1.238253 13 6 0 -0.192984 -1.369911 -0.451975 14 6 0 -0.700567 -2.359180 0.559063 15 6 0 -2.061082 -2.666626 0.622735 16 6 0 -2.537717 -3.543987 1.589924 17 6 0 -1.662507 -4.114966 2.507299 18 6 0 -0.306961 -3.805088 2.453752 19 6 0 0.171317 -2.933508 1.483452 20 1 0 1.234418 -2.698093 1.441332 21 1 0 0.382485 -4.250858 3.169627 22 1 0 -2.036561 -4.800083 3.266662 23 1 0 -3.601090 -3.776451 1.633760 24 1 0 -2.751198 -2.197179 -0.076744 25 8 0 -0.924386 -1.458546 -1.683779 26 1 0 -1.052574 -2.405765 -1.862236 27 1 0 0.867719 -1.561189 -0.674705 28 8 0 -1.607869 0.657648 -0.224773 29 1 0 -2.012972 0.053722 -0.876609 30 1 0 0.436213 0.725882 -0.465454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509337 0.000000 3 C 2.514060 1.394317 0.000000 4 C 3.796556 2.418862 1.390607 0.000000 5 C 4.300129 2.793184 2.407394 1.390657 0.000000 6 C 3.798113 2.411703 2.773262 2.405972 1.391828 7 C 2.523346 1.393660 2.405933 2.784058 2.413699 8 H 2.712897 2.141239 3.385285 3.870586 3.404302 9 H 4.670469 3.397500 3.862832 3.393483 2.152647 10 H 5.389103 3.882371 3.395948 2.154447 1.089191 11 H 4.665306 3.404439 2.152963 1.089463 2.154257 12 H 2.713341 2.154732 1.091533 2.151933 3.395303 13 C 1.582907 2.515274 3.247593 4.444512 4.980332 14 C 2.560589 2.789742 3.539250 4.378800 4.596399 15 C 3.333978 3.607068 4.617469 5.345656 5.250270 16 C 4.549061 4.482843 5.373906 5.804203 5.453920 17 C 5.075354 4.686414 5.259553 5.421049 5.042938 18 C 4.602557 4.085367 4.339170 4.463371 4.347426 19 C 3.410338 3.104736 3.362045 3.853372 4.094870 20 H 3.509432 3.127267 2.941189 3.420496 3.989991 21 H 5.415927 4.726409 4.696220 4.553729 4.440494 22 H 6.121726 5.632104 6.147491 6.131653 5.598120 23 H 5.331373 5.325936 6.319874 6.726256 6.244595 24 H 3.359045 3.953319 5.132985 5.997726 5.910233 25 O 2.426221 3.715119 4.586603 5.832156 6.312656 26 H 3.256256 4.382134 5.195104 6.356946 6.793985 27 H 2.190209 2.939949 3.203017 4.405570 5.198179 28 O 1.416602 2.419402 3.674641 4.815996 5.025282 29 H 1.928573 3.128919 4.372165 5.544733 5.752316 30 H 1.102727 2.125578 2.637962 4.010235 4.774887 6 7 8 9 10 6 C 0.000000 7 C 1.389596 0.000000 8 H 2.160956 1.086907 0.000000 9 H 1.089593 2.149579 2.490748 0.000000 10 H 2.155610 3.400359 4.305522 2.481269 0.000000 11 H 3.395233 3.873420 4.959792 4.295408 2.484169 12 H 3.864658 3.395395 4.284449 4.954180 4.295699 13 C 4.540355 3.381096 3.520460 5.366375 6.020414 14 C 4.054136 3.131005 3.232343 4.713410 5.528736 15 C 4.395306 3.475191 3.157765 4.772624 6.121362 16 C 4.587365 4.029784 3.721123 4.714476 6.143125 17 C 4.451951 4.253649 4.261016 4.583885 5.569531 18 C 4.103671 3.968236 4.307740 4.508957 4.899370 19 C 3.894122 3.409866 3.837351 4.575828 4.877504 20 H 4.135352 3.749826 4.394745 4.967604 4.749901 21 H 4.481783 4.625940 5.112559 4.857470 4.789833 22 H 5.036975 5.055473 5.039392 4.977580 5.951949 23 H 5.244959 4.712952 4.203039 5.185305 6.882222 24 H 4.926336 3.829123 3.261399 5.261889 6.832515 25 O 5.715222 4.439844 4.279968 6.438733 7.364877 26 H 6.201152 5.005104 4.826846 6.870184 7.804315 27 H 5.044217 4.039336 4.394981 5.970188 6.199259 28 O 4.191412 2.813839 2.461455 4.832777 6.085950 29 H 4.873903 3.487666 3.006328 5.456776 6.811463 30 H 4.507901 3.352313 3.663749 5.455773 5.844641 11 12 13 14 15 11 H 0.000000 12 H 2.476510 0.000000 13 C 5.221192 3.298349 0.000000 14 C 5.208881 3.913831 1.502828 0.000000 15 C 6.271895 5.143238 2.515206 1.396274 0.000000 16 C 6.697624 6.028082 3.793907 2.416933 1.390107 17 C 6.178410 5.928165 4.295594 2.793517 2.410007 18 C 5.089996 4.898056 3.792932 2.415662 2.779507 19 C 4.519415 3.759339 2.514643 1.394463 2.407419 20 H 3.883578 3.108583 2.717748 2.153468 3.395793 21 H 4.984849 5.217592 4.663370 3.400954 3.868781 22 H 6.833922 6.862799 5.384526 3.882523 3.397439 23 H 7.655417 7.015609 4.664431 3.402451 2.150700 24 H 6.971118 5.611978 2.714707 2.153041 1.088995 25 O 6.622507 4.556939 1.435321 2.427257 2.841046 26 H 7.120392 5.178896 1.949545 2.447196 2.694479 27 H 4.987378 2.930138 1.100585 2.149068 3.388690 28 O 5.775422 4.014407 2.482844 3.246359 3.460415 29 H 6.497383 4.640077 2.349341 3.099300 3.106548 30 H 4.706919 2.430816 2.188245 3.443763 4.350833 16 17 18 19 20 16 C 0.000000 17 C 1.390535 0.000000 18 C 2.406376 1.391545 0.000000 19 C 2.779008 2.409775 1.389203 0.000000 20 H 3.868671 3.396467 2.150879 1.089668 0.000000 21 H 3.394511 2.153865 1.089276 2.150160 2.474645 22 H 2.154156 1.089006 2.154612 3.396862 4.295287 23 H 1.089369 2.153083 3.394774 3.868359 4.958026 24 H 2.153427 3.397121 3.868214 3.393742 4.294252 25 O 4.203455 5.016625 4.796524 3.661616 3.995401 26 H 3.926653 4.731408 4.598021 3.601396 4.028567 27 H 4.545000 4.800935 4.025196 2.650637 2.429945 28 O 4.670276 5.499550 5.364967 4.356597 4.702712 29 H 4.393478 5.380671 5.375146 4.389140 4.846739 30 H 5.594695 6.056046 5.440934 4.154460 3.999571 21 22 23 24 25 21 H 0.000000 22 H 2.482508 0.000000 23 H 4.295674 2.482326 0.000000 24 H 4.957468 4.296997 2.478354 0.000000 25 O 5.749823 6.075333 4.852164 2.542712 0.000000 26 H 5.548279 5.745136 4.538249 2.473219 0.972370 27 H 4.716848 5.870235 5.496058 3.722714 2.059225 28 O 6.291016 6.493129 5.204643 3.078823 2.659722 29 H 6.374923 6.381746 4.847092 2.500264 2.030639 30 H 6.163167 7.111933 6.401368 4.342231 2.847327 26 27 28 29 30 26 H 0.000000 27 H 2.410615 0.000000 28 O 3.517689 3.354730 0.000000 29 H 2.818315 3.308638 0.976588 0.000000 30 H 3.738275 2.336810 2.059333 2.572811 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.094621 -1.988388 0.009151 2 6 0 1.201187 -0.969531 -0.115520 3 6 0 2.100029 -0.787513 0.934752 4 6 0 3.062969 0.214046 0.876348 5 6 0 3.138985 1.038209 -0.241196 6 6 0 2.254141 0.849121 -1.298779 7 6 0 1.289404 -0.149203 -1.238715 8 1 0 0.609496 -0.322118 -2.068892 9 1 0 2.318825 1.486080 -2.180432 10 1 0 3.895084 1.820455 -0.293557 11 1 0 3.766019 0.342145 1.698688 12 1 0 2.053711 -1.443814 1.805710 13 6 0 -1.096747 -1.350759 0.833568 14 6 0 -1.298652 0.101848 0.505455 15 6 0 -2.068747 0.474670 -0.597966 16 6 0 -2.214926 1.816468 -0.930541 17 6 0 -1.586789 2.796985 -0.170529 18 6 0 -0.810994 2.430289 0.924950 19 6 0 -0.669643 1.090029 1.262009 20 1 0 -0.066030 0.807542 2.124116 21 1 0 -0.318007 3.195019 1.523843 22 1 0 -1.699170 3.847913 -0.432930 23 1 0 -2.815735 2.098215 -1.794468 24 1 0 -2.536870 -0.294232 -1.210797 25 8 0 -2.269877 -2.122417 0.536153 26 1 0 -3.030892 -1.595319 0.833690 27 1 0 -0.874611 -1.473379 1.904505 28 8 0 -0.335632 -2.446261 -1.260493 29 1 0 -1.310967 -2.473317 -1.219083 30 1 0 0.484202 -2.843383 0.586402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6874421 0.5601535 0.3945157 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1087.5133786483 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.42D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998323 -0.034019 -0.041341 0.022024 Ang= -6.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.006189721 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0019 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1317526268 words. Actual scratch disk usage= 1302534396 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1051722646D+00 E2= -0.2906503232D+00 alpha-beta T2 = 0.5391636268D+00 E2= -0.1567460292D+01 beta-beta T2 = 0.1051722646D+00 E2= -0.2906503232D+00 ANorm= 0.1322689743D+01 E2 = -0.2148760938D+01 EUMP2 = -0.69015495065905D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=4.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.14D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.52D-04 Max=8.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=3.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=6.60D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.58D-06 Max=2.22D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.67D-06 Max=5.47D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.39D-07 Max=2.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-07 Max=5.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.63D-08 Max=2.21D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.37D-08 Max=9.86D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.53D-09 Max=4.90D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.43D-09 Max=1.34D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.27D-09 Max=5.61D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.40D-10 Max=9.00D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.24D-10 Max=2.79D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.16D-11 Max=6.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.007143754 -0.006957748 -0.004336817 2 6 -0.002002167 0.002731434 -0.004985543 3 6 0.004699770 0.000609687 -0.005562840 4 6 0.006270517 0.000407086 0.001935057 5 6 0.001254857 -0.000992784 0.006581604 6 6 -0.005200429 -0.000008527 0.004381663 7 6 -0.005783894 0.000594775 -0.002278994 8 1 0.000680561 -0.000618676 0.000369210 9 1 0.000718113 0.000191226 -0.000866549 10 1 -0.000185359 0.000021427 -0.001045003 11 1 -0.000961340 -0.000129758 -0.000476302 12 1 -0.000598734 0.000073338 0.000424272 13 6 -0.000657527 0.006873895 0.000510191 14 6 -0.000130013 0.001349506 -0.002755321 15 6 -0.003214744 0.004100889 -0.003905914 16 6 -0.006811903 -0.001234893 0.000758782 17 6 -0.002467546 -0.003905645 0.005008144 18 6 0.004502811 -0.002795170 0.004113144 19 6 0.006404053 -0.000802096 -0.000876433 20 1 -0.001116419 -0.000159173 0.000134587 21 1 -0.000611869 0.000628646 -0.000763214 22 1 0.000321722 0.000618424 -0.000807950 23 1 0.001068763 0.000178536 -0.000214827 24 1 0.000524647 -0.001440223 0.000364090 25 8 -0.002002370 0.007529553 0.000648244 26 1 -0.000447545 -0.001160926 -0.000418916 27 1 0.001032185 0.001222427 0.005598018 28 8 -0.003525761 -0.006694429 0.005134393 29 1 0.002408537 0.001369941 -0.003710650 30 1 -0.001312672 -0.001600741 -0.002956127 ------------------------------------------------------------------- Cartesian Forces: Max 0.007529553 RMS 0.003148019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013055983 RMS 0.002485423 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.95D-03 DEPred=-4.71D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-01 DXNew= 2.7399D+00 2.9270D+00 Trust test= 1.05D+00 RLast= 9.76D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00590 0.00634 0.01132 0.01576 Eigenvalues --- 0.01899 0.01923 0.02772 0.02827 0.02832 Eigenvalues --- 0.02838 0.02841 0.02846 0.02850 0.02855 Eigenvalues --- 0.02858 0.02861 0.02861 0.02862 0.02864 Eigenvalues --- 0.02865 0.02867 0.02869 0.05062 0.05159 Eigenvalues --- 0.05684 0.06356 0.07704 0.08114 0.15923 Eigenvalues --- 0.15970 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16149 0.17748 0.19788 0.21973 0.21998 Eigenvalues --- 0.22000 0.22008 0.22372 0.23439 0.23518 Eigenvalues --- 0.24771 0.25545 0.29885 0.30883 0.31710 Eigenvalues --- 0.31807 0.31896 0.33225 0.33237 0.33246 Eigenvalues --- 0.33248 0.33256 0.33294 0.33320 0.33335 Eigenvalues --- 0.33377 0.33442 0.42392 0.43944 0.47823 Eigenvalues --- 0.50441 0.50446 0.50608 0.50706 0.56250 Eigenvalues --- 0.56266 0.56564 0.56662 0.56756 0.56895 Eigenvalues --- 0.56945 0.58732 0.59527 0.70774 RFO step: Lambda=-3.52065750D-03 EMin= 1.37238010D-03 Quartic linear search produced a step of 0.36151. Iteration 1 RMS(Cart)= 0.14212171 RMS(Int)= 0.00581084 Iteration 2 RMS(Cart)= 0.01245298 RMS(Int)= 0.00012413 Iteration 3 RMS(Cart)= 0.00009429 RMS(Int)= 0.00010089 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85223 -0.00164 -0.00162 -0.00863 -0.01025 2.84198 R2 2.99126 -0.01306 -0.00404 -0.03543 -0.03948 2.95178 R3 2.67699 -0.00128 -0.00133 -0.00062 -0.00195 2.67504 R4 2.08385 -0.00038 0.00021 -0.00181 -0.00160 2.08225 R5 2.63488 0.00473 -0.00219 0.00520 0.00304 2.63791 R6 2.63364 0.00509 -0.00256 0.00517 0.00265 2.63628 R7 2.62787 0.00548 -0.00275 0.00578 0.00303 2.63089 R8 2.06270 -0.00072 0.00027 -0.00219 -0.00192 2.06078 R9 2.62796 0.00605 -0.00247 0.00682 0.00431 2.63227 R10 2.05879 -0.00106 0.00008 -0.00345 -0.00337 2.05542 R11 2.63017 0.00581 -0.00271 0.00641 0.00367 2.63385 R12 2.05827 -0.00106 -0.00001 -0.00363 -0.00364 2.05463 R13 2.62596 0.00520 -0.00251 0.00515 0.00264 2.62859 R14 2.05903 -0.00112 -0.00003 -0.00390 -0.00393 2.05510 R15 2.05396 -0.00077 0.00011 -0.00256 -0.00245 2.05151 R16 2.83993 0.00351 -0.00171 0.00704 0.00532 2.84525 R17 2.71236 0.00066 0.00095 0.00560 0.00655 2.71891 R18 2.07980 -0.00035 -0.00048 -0.00297 -0.00345 2.07636 R19 2.63858 0.00506 -0.00221 0.00584 0.00363 2.64221 R20 2.63515 0.00601 -0.00224 0.00730 0.00506 2.64022 R21 2.62692 0.00586 -0.00256 0.00631 0.00375 2.63067 R22 2.05790 -0.00119 0.00019 -0.00371 -0.00352 2.05438 R23 2.62773 0.00554 -0.00275 0.00587 0.00311 2.63084 R24 2.05861 -0.00109 -0.00001 -0.00382 -0.00383 2.05478 R25 2.62964 0.00567 -0.00259 0.00593 0.00334 2.63298 R26 2.05792 -0.00106 0.00001 -0.00367 -0.00366 2.05427 R27 2.62521 0.00525 -0.00278 0.00522 0.00245 2.62766 R28 2.05843 -0.00115 0.00007 -0.00377 -0.00370 2.05473 R29 2.05917 -0.00113 -0.00028 -0.00371 -0.00399 2.05519 R30 1.83751 0.00127 -0.00050 0.00207 0.00157 1.83908 R31 1.84548 0.00063 0.00024 0.00139 0.00163 1.84711 A1 1.89959 0.00626 -0.01688 -0.00114 -0.01806 1.88153 A2 1.94639 0.00005 0.01325 0.01121 0.02437 1.97076 A3 1.88348 -0.00108 -0.00172 0.00037 -0.00186 1.88162 A4 1.94808 -0.00741 0.00098 -0.00630 -0.00504 1.94304 A5 1.88135 -0.00026 0.00170 -0.01182 -0.01033 1.87102 A6 1.90272 0.00259 0.00251 0.00710 0.00944 1.91217 A7 2.09269 -0.00153 -0.00079 -0.00720 -0.00826 2.08443 A8 2.10634 0.00054 -0.00103 0.00112 -0.00020 2.10615 A9 2.08223 0.00100 0.00120 0.00522 0.00629 2.08852 A10 2.10456 -0.00057 -0.00053 -0.00303 -0.00349 2.10107 A11 2.08885 0.00019 0.00021 0.00068 0.00086 2.08971 A12 2.08972 0.00038 0.00030 0.00236 0.00262 2.09234 A13 2.09260 0.00000 -0.00021 -0.00032 -0.00053 2.09207 A14 2.09421 -0.00016 0.00025 -0.00048 -0.00023 2.09398 A15 2.09626 0.00016 -0.00004 0.00084 0.00080 2.09706 A16 2.08904 0.00005 0.00024 0.00101 0.00121 2.09025 A17 2.09695 -0.00007 -0.00017 -0.00090 -0.00106 2.09588 A18 2.09713 0.00002 -0.00006 -0.00015 -0.00019 2.09693 A19 2.10148 -0.00024 0.00060 0.00044 0.00104 2.10253 A20 2.09172 0.00029 -0.00026 0.00105 0.00078 2.09250 A21 2.08998 -0.00005 -0.00033 -0.00149 -0.00183 2.08815 A22 2.09631 -0.00024 -0.00131 -0.00342 -0.00466 2.09165 A23 2.07411 0.00029 -0.00150 0.00013 -0.00142 2.07269 A24 2.11247 -0.00005 0.00285 0.00345 0.00625 2.11871 A25 1.95710 0.00602 -0.00968 0.00559 -0.00395 1.95315 A26 1.86573 -0.00963 -0.00133 -0.02337 -0.02460 1.84113 A27 1.88599 -0.00063 0.00057 -0.01705 -0.01639 1.86960 A28 1.94401 0.00218 0.00608 0.01490 0.02073 1.96473 A29 1.92544 -0.00251 0.00706 -0.00232 0.00441 1.92984 A30 1.88252 0.00433 -0.00286 0.02158 0.01824 1.90076 A31 2.09986 -0.00019 -0.00288 -0.00290 -0.00584 2.09402 A32 2.10123 0.00061 0.00243 0.00400 0.00636 2.10759 A33 2.08096 -0.00042 0.00016 -0.00132 -0.00119 2.07977 A34 2.09994 0.00025 -0.00029 -0.00004 -0.00033 2.09961 A35 2.08665 0.00035 -0.00067 0.00207 0.00138 2.08803 A36 2.09635 -0.00060 0.00090 -0.00199 -0.00111 2.09524 A37 2.09713 0.00005 0.00011 0.00093 0.00103 2.09816 A38 2.09137 -0.00013 0.00002 -0.00116 -0.00114 2.09023 A39 2.09464 0.00008 -0.00014 0.00028 0.00014 2.09478 A40 2.09012 -0.00019 0.00013 -0.00048 -0.00037 2.08976 A41 2.09690 0.00004 0.00011 0.00026 0.00038 2.09728 A42 2.09616 0.00016 -0.00024 0.00023 -0.00001 2.09615 A43 2.09667 -0.00003 0.00008 -0.00042 -0.00035 2.09632 A44 2.09456 0.00019 -0.00041 0.00060 0.00019 2.09475 A45 2.09194 -0.00016 0.00034 -0.00015 0.00018 2.09212 A46 2.10151 0.00035 -0.00019 0.00143 0.00123 2.10274 A47 2.08909 -0.00016 -0.00020 -0.00127 -0.00150 2.08759 A48 2.09258 -0.00020 0.00040 -0.00013 0.00025 2.09283 A49 1.85963 0.00057 -0.00227 0.00443 0.00216 1.86179 A50 1.84864 -0.00211 0.00107 0.00114 0.00221 1.85085 D1 1.42317 0.00264 -0.03696 -0.02044 -0.05712 1.36605 D2 -1.65136 0.00260 -0.02126 -0.00570 -0.02684 -1.67821 D3 -2.70332 -0.00234 -0.03827 -0.02170 -0.06005 -2.76337 D4 0.50533 -0.00237 -0.02257 -0.00697 -0.02978 0.47555 D5 -0.61399 0.00019 -0.02859 -0.00604 -0.03459 -0.64858 D6 2.59467 0.00015 -0.01290 0.00869 -0.00432 2.59035 D7 0.65796 0.00038 0.11656 0.05670 0.17320 0.83116 D8 2.79319 0.00031 0.11718 0.06293 0.18007 2.97326 D9 -1.46782 0.00013 0.11346 0.06766 0.18115 -1.28668 D10 -1.49773 0.00090 0.11089 0.04752 0.15835 -1.33938 D11 0.63750 0.00083 0.11152 0.05375 0.16522 0.80273 D12 2.65967 0.00065 0.10780 0.05849 0.16630 2.82597 D13 2.69647 0.00229 0.10617 0.05009 0.15628 2.85276 D14 -1.45148 0.00223 0.10679 0.05632 0.16316 -1.28832 D15 0.57069 0.00205 0.10307 0.06106 0.16423 0.73492 D16 -2.39031 -0.00345 -0.04322 -0.16108 -0.20416 -2.59447 D17 -0.26137 -0.00061 -0.05476 -0.15905 -0.21378 -0.47515 D18 1.81495 -0.00382 -0.05047 -0.17298 -0.22362 1.59134 D19 -3.05805 0.00013 0.01506 0.01823 0.03328 -3.02477 D20 0.09464 0.00008 0.01664 0.01734 0.03398 0.12862 D21 0.01741 0.00015 -0.00044 0.00356 0.00307 0.02048 D22 -3.11308 0.00010 0.00113 0.00266 0.00377 -3.10931 D23 3.06087 -0.00013 -0.01587 -0.01679 -0.03277 3.02810 D24 -0.10671 0.00016 -0.01414 -0.00959 -0.02385 -0.13057 D25 -0.01406 -0.00007 -0.00024 -0.00168 -0.00187 -0.01593 D26 3.10154 0.00022 0.00149 0.00552 0.00704 3.10859 D27 -0.00704 -0.00004 0.00138 0.00035 0.00174 -0.00530 D28 -3.13234 -0.00013 0.00132 -0.00253 -0.00119 -3.13354 D29 3.12344 0.00002 -0.00019 0.00124 0.00103 3.12447 D30 -0.00185 -0.00007 -0.00025 -0.00165 -0.00191 -0.00376 D31 -0.00673 -0.00015 -0.00160 -0.00606 -0.00763 -0.01436 D32 -3.13580 -0.00003 -0.00136 -0.00226 -0.00362 -3.13942 D33 3.11855 -0.00006 -0.00153 -0.00318 -0.00470 3.11385 D34 -0.01052 0.00006 -0.00130 0.00062 -0.00069 -0.01121 D35 0.01004 0.00023 0.00092 0.00796 0.00888 0.01892 D36 -3.12947 0.00007 -0.00058 0.00231 0.00170 -3.12777 D37 3.13911 0.00011 0.00069 0.00416 0.00486 -3.13921 D38 -0.00040 -0.00005 -0.00081 -0.00150 -0.00232 -0.00272 D39 0.00043 -0.00013 0.00000 -0.00411 -0.00414 -0.00371 D40 -3.11459 -0.00043 -0.00170 -0.01142 -0.01317 -3.12776 D41 3.13994 0.00004 0.00149 0.00154 0.00303 -3.14022 D42 0.02492 -0.00026 -0.00020 -0.00577 -0.00601 0.01891 D43 1.47174 -0.00335 -0.00746 -0.06456 -0.07205 1.39969 D44 -1.61827 -0.00343 0.00092 -0.05947 -0.05858 -1.67685 D45 -0.61834 0.00334 -0.00343 -0.04884 -0.05213 -0.67047 D46 2.57484 0.00325 0.00495 -0.04375 -0.03866 2.53617 D47 -2.70838 -0.00185 -0.00822 -0.08409 -0.09242 -2.80080 D48 0.48480 -0.00194 0.00016 -0.07900 -0.07896 0.40584 D49 -2.87169 -0.00187 -0.00420 -0.01161 -0.01581 -2.88751 D50 -0.72828 0.00054 -0.01327 -0.01101 -0.02455 -0.75283 D51 1.38700 0.00159 -0.00275 0.00935 0.00686 1.39386 D52 -3.09996 0.00035 0.00668 0.01667 0.02327 -3.07670 D53 0.01787 0.00051 0.00192 0.01827 0.02012 0.03799 D54 -0.00936 0.00047 -0.00156 0.01180 0.01024 0.00088 D55 3.10848 0.00062 -0.00633 0.01340 0.00709 3.11557 D56 3.09440 -0.00032 -0.00634 -0.01506 -0.02147 3.07293 D57 -0.04999 -0.00001 -0.00622 -0.00518 -0.01146 -0.06145 D58 0.00384 -0.00041 0.00200 -0.00997 -0.00797 -0.00413 D59 -3.14055 -0.00010 0.00212 -0.00010 0.00203 -3.13852 D60 0.00756 -0.00018 0.00001 -0.00490 -0.00491 0.00265 D61 3.13915 -0.00001 -0.00028 0.00005 -0.00023 3.13892 D62 -3.11014 -0.00035 0.00481 -0.00657 -0.00179 -3.11193 D63 0.02145 -0.00018 0.00452 -0.00161 0.00289 0.02435 D64 -0.00016 -0.00017 0.00113 -0.00392 -0.00279 -0.00295 D65 3.13859 0.00007 0.00034 0.00234 0.00269 3.14127 D66 -3.13173 -0.00034 0.00142 -0.00888 -0.00747 -3.13921 D67 0.00702 -0.00010 0.00063 -0.00262 -0.00200 0.00501 D68 -0.00535 0.00023 -0.00070 0.00575 0.00506 -0.00029 D69 -3.14039 0.00009 -0.00156 0.00072 -0.00085 -3.14124 D70 3.13909 -0.00001 0.00009 -0.00051 -0.00041 3.13867 D71 0.00405 -0.00015 -0.00078 -0.00554 -0.00632 -0.00228 D72 0.00349 0.00006 -0.00088 0.00125 0.00036 0.00386 D73 -3.13530 -0.00024 -0.00099 -0.00864 -0.00967 3.13822 D74 3.13854 0.00021 -0.00002 0.00628 0.00627 -3.13838 D75 -0.00025 -0.00010 -0.00014 -0.00361 -0.00377 -0.00401 Item Value Threshold Converged? Maximum Force 0.013056 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.499820 0.001800 NO RMS Displacement 0.141378 0.001200 NO Predicted change in Energy=-3.612146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418328 0.104396 0.098502 2 6 0 -0.039728 0.193287 1.551262 3 6 0 1.306707 0.299954 1.903876 4 6 0 1.691059 0.243760 3.240799 5 6 0 0.726878 0.086538 4.233729 6 6 0 -0.619660 0.003604 3.883651 7 6 0 -1.005596 0.054172 2.548228 8 1 0 -2.050850 0.003701 2.259357 9 1 0 -1.375222 -0.106195 4.658092 10 1 0 1.022883 0.044237 5.279068 11 1 0 2.741285 0.335111 3.508629 12 1 0 2.059723 0.439101 1.127454 13 6 0 -0.148192 -1.358830 -0.376781 14 6 0 -0.711055 -2.373940 0.582229 15 6 0 -2.073064 -2.688038 0.547233 16 6 0 -2.615263 -3.567249 1.480463 17 6 0 -1.805266 -4.138262 2.458226 18 6 0 -0.447241 -3.829184 2.497665 19 6 0 0.096415 -2.954133 1.563746 20 1 0 1.156236 -2.712707 1.599472 21 1 0 0.189725 -4.272746 3.259104 22 1 0 -2.229591 -4.824495 3.186755 23 1 0 -3.676102 -3.803450 1.446723 24 1 0 -2.713160 -2.222320 -0.197910 25 8 0 -0.735469 -1.451855 -1.686956 26 1 0 -0.788081 -2.399375 -1.902720 27 1 0 0.940868 -1.474144 -0.465803 28 8 0 -1.759448 0.485822 -0.145942 29 1 0 -2.056879 -0.046742 -0.909695 30 1 0 0.261144 0.761604 -0.467654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503912 0.000000 3 C 2.504669 1.395924 0.000000 4 C 3.787211 2.419237 1.392209 0.000000 5 C 4.290911 2.791901 2.410386 1.392937 0.000000 6 C 3.791839 2.410879 2.778169 2.410469 1.393771 7 C 2.519636 1.395061 2.412953 2.790618 2.417319 8 H 2.710085 2.140549 3.389295 3.875918 3.408926 9 H 4.663674 3.394941 3.865670 3.396066 2.153150 10 H 5.377636 3.879162 3.396743 2.154254 1.087263 11 H 4.654605 3.403738 2.152785 1.087682 2.155317 12 H 2.703980 2.155860 1.090516 2.154135 3.398488 13 C 1.562017 2.477535 3.173278 4.363258 4.910361 14 C 2.542013 2.824952 3.601087 4.437398 4.631960 15 C 3.276766 3.666682 4.710778 5.478992 5.397055 16 C 4.496367 4.558511 5.524164 6.013899 5.665734 17 C 5.048964 4.764664 5.448802 5.660285 5.235752 18 C 4.607589 4.152351 4.525340 4.659769 4.441324 19 C 3.430233 3.150387 3.488492 3.947393 4.095360 20 H 3.559246 3.142842 3.031738 3.423549 3.867742 21 H 5.433094 4.786943 4.898355 4.759534 4.499087 22 H 6.091958 5.713884 6.356978 6.407935 5.827102 23 H 5.263274 5.404447 6.471113 6.957373 6.502741 24 H 3.281421 4.005246 5.190251 6.107652 6.066640 25 O 2.389635 3.698189 4.487025 5.748558 6.289644 26 H 3.226527 4.383140 5.115143 6.291906 6.791971 27 H 2.158157 2.794717 2.982724 4.153658 4.956523 28 O 1.415571 2.433827 3.692913 4.840931 5.052006 29 H 1.929807 3.191053 4.398874 5.599824 5.849947 30 H 1.101879 2.118851 2.632580 4.008172 4.772382 6 7 8 9 10 6 C 0.000000 7 C 1.390992 0.000000 8 H 2.164863 1.085610 0.000000 9 H 1.087514 2.147991 2.494490 0.000000 10 H 2.155641 3.401810 4.309075 2.481763 0.000000 11 H 3.398013 3.878198 4.963373 4.296701 2.484344 12 H 3.868511 3.400434 4.285742 4.955966 4.297307 13 C 4.497754 3.359671 3.525028 5.331476 5.943790 14 C 4.069454 3.138093 3.203277 4.711310 5.560073 15 C 4.526478 3.558536 3.190192 4.904290 6.280165 16 C 4.744337 4.104368 3.698232 4.859416 6.380309 17 C 4.537902 4.268966 4.154000 4.613232 5.783500 18 C 4.079332 3.923617 4.161654 4.403321 4.990076 19 C 3.826608 3.351645 3.720672 4.455495 4.863350 20 H 3.968580 3.637207 4.254377 4.749456 4.599777 21 H 4.396855 4.544926 4.930281 4.665444 4.838465 22 H 5.136933 5.070234 4.919705 5.015689 6.217790 23 H 5.456566 4.819352 4.218556 5.410788 7.181367 24 H 5.098688 3.954676 3.381122 5.463407 7.006610 25 O 5.758770 4.503095 4.407069 6.517647 7.338636 26 H 6.267756 5.087056 4.969130 6.974787 7.799289 27 H 4.851468 3.899853 4.308236 5.787042 5.942705 28 O 4.215361 2.830754 2.470389 4.855600 6.112863 29 H 5.004428 3.615607 3.169459 5.609674 6.913320 30 H 4.503803 3.346735 3.654631 5.450142 5.841205 11 12 13 14 15 11 H 0.000000 12 H 2.478978 0.000000 13 C 5.129808 3.220274 0.000000 14 C 5.274602 3.985935 1.505644 0.000000 15 C 6.409934 5.214938 2.515100 1.398195 0.000000 16 C 6.930691 6.166924 3.796434 2.420087 1.392089 17 C 6.464174 6.136884 4.302139 2.798124 2.413868 18 C 5.341358 5.136205 3.801910 2.419965 2.783828 19 C 4.647260 3.944485 2.523979 1.397143 2.410549 20 H 3.930198 3.312549 2.727653 2.153212 3.396497 21 H 5.273051 5.499302 4.671697 3.403312 3.871144 22 H 7.171802 7.095377 5.389049 3.885194 3.399416 23 H 7.909615 7.141489 4.663420 3.403286 2.150107 24 H 7.073179 5.623181 2.712318 2.154073 1.087131 25 O 6.501936 4.394282 1.438786 2.449497 2.882517 26 H 7.015450 5.034768 1.954656 2.486272 2.781506 27 H 4.723454 2.729617 1.098760 2.153335 3.403464 28 O 5.799587 4.026139 2.460117 3.131709 3.263776 29 H 6.533742 4.618705 2.376691 3.074561 3.016512 30 H 4.705722 2.425544 2.161493 3.446601 4.287021 16 17 18 19 20 16 C 0.000000 17 C 1.392182 0.000000 18 C 2.409072 1.393311 0.000000 19 C 2.781375 2.412187 1.390497 0.000000 20 H 3.868929 3.397081 2.150444 1.087558 0.000000 21 H 3.395475 2.153945 1.087319 2.149811 2.474317 22 H 2.154262 1.087071 2.154590 3.397458 4.294524 23 H 1.087340 2.152967 3.395686 3.868711 4.956263 24 H 2.152987 3.398553 3.870727 3.395982 4.294565 25 O 4.247477 5.054085 4.821392 3.676402 3.996111 26 H 4.018514 4.803774 4.639387 3.620287 4.017946 27 H 4.562358 4.815467 4.031775 2.650007 2.417806 28 O 4.450281 5.307160 5.227794 4.266211 4.666720 29 H 4.291692 5.305350 5.339280 4.382637 4.871078 30 H 5.550482 6.069556 5.510922 4.237974 4.140657 21 22 23 24 25 21 H 0.000000 22 H 2.482489 0.000000 23 H 4.295298 2.482467 0.000000 24 H 4.958017 4.296639 2.476297 0.000000 25 O 5.768615 6.112296 4.898700 2.592708 0.000000 26 H 5.577638 5.819099 4.640136 2.577529 0.973199 27 H 4.719250 5.883693 5.513605 3.739446 2.074082 28 O 6.167462 6.287080 4.960645 2.871638 2.679152 29 H 6.347064 6.295844 4.720957 2.381278 2.079569 30 H 6.264065 7.124814 6.325066 4.221736 2.716493 26 27 28 29 30 26 H 0.000000 27 H 2.431059 0.000000 28 O 3.514853 3.351938 0.000000 29 H 2.851461 3.349777 0.977450 0.000000 30 H 3.626579 2.336792 2.064546 2.494405 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.213879 -1.930690 -0.141592 2 6 0 1.289604 -0.881991 -0.210871 3 6 0 2.215408 -0.779364 0.828820 4 6 0 3.131713 0.268468 0.854861 5 6 0 3.129865 1.217070 -0.165152 6 6 0 2.221130 1.101710 -1.215624 7 6 0 1.301203 0.058663 -1.241031 8 1 0 0.595152 -0.052874 -2.058100 9 1 0 2.226436 1.833901 -2.019711 10 1 0 3.845212 2.035711 -0.149421 11 1 0 3.855087 0.337835 1.664163 12 1 0 2.227100 -1.531103 1.618743 13 6 0 -0.893477 -1.415382 0.832121 14 6 0 -1.286325 0.007143 0.533700 15 6 0 -2.174380 0.282279 -0.510622 16 6 0 -2.482300 1.598761 -0.842242 17 6 0 -1.905349 2.651984 -0.137955 18 6 0 -1.019991 2.383745 0.903921 19 6 0 -0.714504 1.069190 1.238743 20 1 0 -0.020579 0.863578 2.050515 21 1 0 -0.566953 3.202767 1.457292 22 1 0 -2.146157 3.679705 -0.397808 23 1 0 -3.172133 1.802763 -1.657609 24 1 0 -2.604965 -0.537520 -1.080165 25 8 0 -1.991357 -2.333751 0.685955 26 1 0 -2.766022 -1.910276 1.095440 27 1 0 -0.492382 -1.499390 1.851601 28 8 0 -0.325148 -2.252061 -1.410455 29 1 0 -1.259062 -2.494274 -1.253783 30 1 0 0.652444 -2.833852 0.312387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7025328 0.5435165 0.3895311 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1086.1010446910 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999114 -0.015913 -0.012151 -0.037023 Ang= -4.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.009980095 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0020 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1310880648 words. Actual scratch disk usage= 1295813512 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1051750121D+00 E2= -0.2906255266D+00 alpha-beta T2 = 0.5391367641D+00 E2= -0.1567357402D+01 beta-beta T2 = 0.1051750121D+00 E2= -0.2906255266D+00 ANorm= 0.1322681666D+01 E2 = -0.2148608455D+01 EUMP2 = -0.69015858854986D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=3.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.11D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.50D-04 Max=8.13D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-04 Max=3.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.51D-05 Max=1.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=5.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.72D-06 Max=1.57D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.70D-06 Max=3.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.47D-07 Max=2.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.05D-07 Max=5.65D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.52D-08 Max=1.86D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.26D-08 Max=7.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.70D-09 Max=3.19D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.17D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.16D-09 Max=4.30D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.21D-10 Max=8.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.18D-10 Max=1.83D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.11D-11 Max=4.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.009254677 -0.004177508 -0.006233327 2 6 -0.005753413 0.002707988 -0.002364067 3 6 0.002503096 0.000557813 -0.003419861 4 6 0.003302439 0.000581282 0.000941592 5 6 0.000794343 -0.000420535 0.003455988 6 6 -0.003154184 0.000018139 0.003194958 7 6 -0.002369227 0.000526015 -0.001344819 8 1 -0.000331604 -0.000824719 0.000373087 9 1 -0.000163484 0.000105789 0.000307742 10 1 0.000038169 0.000013140 0.000237953 11 1 0.000140383 -0.000168878 -0.000045002 12 1 -0.000166601 -0.000045296 0.000168561 13 6 -0.002148543 0.005655414 -0.000887114 14 6 -0.000909575 0.001377991 -0.003672405 15 6 -0.001695897 0.002406159 -0.002015124 16 6 -0.003874341 -0.000692427 -0.000398296 17 6 -0.001172571 -0.002355957 0.002577459 18 6 0.001900700 -0.001698288 0.002531944 19 6 0.003824219 0.000260463 -0.001554504 20 1 0.000529242 0.000406808 0.000190561 21 1 0.000282255 -0.000002827 0.000013659 22 1 -0.000203220 -0.000116774 0.000192102 23 1 -0.000295300 -0.000051767 -0.000034330 24 1 0.000082961 -0.001060245 -0.000087889 25 8 -0.001505159 0.002220714 0.003050830 26 1 -0.000377011 -0.000626285 -0.000529153 27 1 0.001196582 -0.001136195 0.003085306 28 8 -0.002991177 -0.004530452 0.007692604 29 1 0.003933442 0.001669301 -0.001827229 30 1 -0.000671200 -0.000598863 -0.003601229 ------------------------------------------------------------------- Cartesian Forces: Max 0.009254677 RMS 0.002452312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008701242 RMS 0.001865771 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.64D-03 DEPred=-3.61D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 4.6080D+00 1.9912D+00 Trust test= 1.01D+00 RLast= 6.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00593 0.00634 0.00860 0.01575 Eigenvalues --- 0.01894 0.01933 0.02807 0.02817 0.02832 Eigenvalues --- 0.02836 0.02841 0.02849 0.02850 0.02851 Eigenvalues --- 0.02858 0.02860 0.02861 0.02864 0.02864 Eigenvalues --- 0.02866 0.02867 0.02870 0.05097 0.05342 Eigenvalues --- 0.05844 0.06907 0.07495 0.08079 0.15893 Eigenvalues --- 0.15938 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16699 0.17188 0.20041 0.21978 0.21997 Eigenvalues --- 0.22000 0.22018 0.22828 0.23485 0.23577 Eigenvalues --- 0.24928 0.25651 0.28455 0.30246 0.31105 Eigenvalues --- 0.31815 0.32023 0.32933 0.33228 0.33238 Eigenvalues --- 0.33246 0.33255 0.33290 0.33325 0.33349 Eigenvalues --- 0.33356 0.33459 0.41190 0.43700 0.47900 Eigenvalues --- 0.48604 0.50453 0.50481 0.50672 0.50767 Eigenvalues --- 0.56267 0.56308 0.56566 0.56696 0.56771 Eigenvalues --- 0.56910 0.56953 0.59201 0.59549 RFO step: Lambda=-2.63040870D-03 EMin= 2.63649522D-03 Quartic linear search produced a step of 0.51554. Iteration 1 RMS(Cart)= 0.08677451 RMS(Int)= 0.00414925 Iteration 2 RMS(Cart)= 0.00576260 RMS(Int)= 0.00009583 Iteration 3 RMS(Cart)= 0.00007059 RMS(Int)= 0.00006726 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84198 0.00034 -0.00529 -0.00142 -0.00671 2.83528 R2 2.95178 -0.00580 -0.02035 -0.01567 -0.03602 2.91577 R3 2.67504 -0.00268 -0.00100 -0.00319 -0.00419 2.67085 R4 2.08225 0.00108 -0.00083 0.00264 0.00182 2.08407 R5 2.63791 0.00321 0.00157 0.00602 0.00759 2.64551 R6 2.63628 0.00401 0.00136 0.00697 0.00834 2.64462 R7 2.63089 0.00402 0.00156 0.00704 0.00860 2.63950 R8 2.06078 -0.00024 -0.00099 -0.00166 -0.00265 2.05813 R9 2.63227 0.00408 0.00222 0.00713 0.00934 2.64161 R10 2.05542 0.00011 -0.00174 -0.00034 -0.00207 2.05335 R11 2.63385 0.00355 0.00189 0.00627 0.00816 2.64200 R12 2.05463 0.00024 -0.00188 -0.00003 -0.00190 2.05273 R13 2.62859 0.00401 0.00136 0.00706 0.00842 2.63701 R14 2.05510 0.00032 -0.00203 0.00020 -0.00183 2.05328 R15 2.05151 0.00026 -0.00126 0.00112 -0.00014 2.05136 R16 2.84525 0.00016 0.00274 -0.00429 -0.00155 2.84371 R17 2.71891 -0.00163 0.00338 -0.00121 0.00216 2.72107 R18 2.07636 0.00106 -0.00178 0.00218 0.00041 2.07676 R19 2.64221 0.00350 0.00187 0.00623 0.00810 2.65031 R20 2.64022 0.00315 0.00261 0.00509 0.00770 2.64792 R21 2.63067 0.00378 0.00193 0.00626 0.00819 2.63886 R22 2.05438 -0.00044 -0.00182 -0.00162 -0.00344 2.05094 R23 2.63084 0.00406 0.00161 0.00769 0.00929 2.64013 R24 2.05478 0.00030 -0.00198 0.00009 -0.00188 2.05289 R25 2.63298 0.00389 0.00172 0.00671 0.00842 2.64140 R26 2.05427 0.00028 -0.00189 0.00009 -0.00180 2.05247 R27 2.62766 0.00390 0.00126 0.00707 0.00833 2.63599 R28 2.05473 0.00018 -0.00191 -0.00015 -0.00206 2.05267 R29 2.05519 0.00061 -0.00206 0.00226 0.00020 2.05539 R30 1.83908 0.00075 0.00081 0.00190 0.00271 1.84179 R31 1.84711 -0.00068 0.00084 -0.00029 0.00055 1.84766 A1 1.88153 0.00870 -0.00931 0.02167 0.01201 1.89354 A2 1.97076 -0.00552 0.01256 -0.04446 -0.03189 1.93887 A3 1.88162 0.00044 -0.00096 0.02657 0.02549 1.90711 A4 1.94304 -0.00441 -0.00260 -0.00941 -0.01205 1.93100 A5 1.87102 -0.00157 -0.00532 0.00043 -0.00514 1.86589 A6 1.91217 0.00270 0.00487 0.00848 0.01347 1.92564 A7 2.08443 -0.00017 -0.00426 0.00164 -0.00270 2.08173 A8 2.10615 0.00044 -0.00010 -0.00061 -0.00080 2.10535 A9 2.08852 -0.00024 0.00324 -0.00016 0.00304 2.09155 A10 2.10107 -0.00018 -0.00180 -0.00134 -0.00312 2.09795 A11 2.08971 0.00009 0.00044 0.00052 0.00095 2.09066 A12 2.09234 0.00009 0.00135 0.00076 0.00210 2.09444 A13 2.09207 0.00036 -0.00027 0.00143 0.00116 2.09323 A14 2.09398 -0.00024 -0.00012 -0.00099 -0.00111 2.09287 A15 2.09706 -0.00012 0.00041 -0.00044 -0.00003 2.09703 A16 2.09025 -0.00005 0.00062 0.00016 0.00076 2.09101 A17 2.09588 0.00005 -0.00055 0.00004 -0.00050 2.09538 A18 2.09693 0.00000 -0.00010 -0.00017 -0.00026 2.09667 A19 2.10253 -0.00055 0.00054 -0.00189 -0.00136 2.10117 A20 2.09250 0.00017 0.00040 0.00046 0.00085 2.09335 A21 2.08815 0.00038 -0.00095 0.00142 0.00046 2.08861 A22 2.09165 0.00067 -0.00240 0.00193 -0.00047 2.09118 A23 2.07269 0.00019 -0.00073 0.00181 0.00106 2.07375 A24 2.11871 -0.00086 0.00322 -0.00371 -0.00051 2.11820 A25 1.95315 0.00519 -0.00204 0.00796 0.00597 1.95912 A26 1.84113 -0.00460 -0.01268 -0.00637 -0.01899 1.82214 A27 1.86960 -0.00004 -0.00845 0.00859 0.00023 1.86983 A28 1.96473 -0.00120 0.01069 -0.00783 0.00275 1.96748 A29 1.92984 -0.00227 0.00227 -0.01435 -0.01227 1.91758 A30 1.90076 0.00293 0.00940 0.01355 0.02276 1.92352 A31 2.09402 0.00170 -0.00301 0.00666 0.00363 2.09765 A32 2.10759 -0.00189 0.00328 -0.00833 -0.00508 2.10251 A33 2.07977 0.00021 -0.00061 0.00239 0.00177 2.08154 A34 2.09961 0.00009 -0.00017 -0.00139 -0.00157 2.09803 A35 2.08803 0.00039 0.00071 0.00262 0.00330 2.09133 A36 2.09524 -0.00048 -0.00057 -0.00092 -0.00152 2.09372 A37 2.09816 -0.00017 0.00053 0.00001 0.00054 2.09870 A38 2.09023 0.00006 -0.00059 -0.00053 -0.00112 2.08911 A39 2.09478 0.00011 0.00007 0.00053 0.00060 2.09538 A40 2.08976 -0.00012 -0.00019 0.00026 0.00007 2.08982 A41 2.09728 -0.00003 0.00019 -0.00044 -0.00025 2.09702 A42 2.09615 0.00015 0.00000 0.00019 0.00018 2.09633 A43 2.09632 0.00002 -0.00018 -0.00021 -0.00039 2.09593 A44 2.09475 0.00021 0.00010 0.00126 0.00135 2.09610 A45 2.09212 -0.00023 0.00009 -0.00105 -0.00096 2.09115 A46 2.10274 -0.00003 0.00064 -0.00106 -0.00044 2.10230 A47 2.08759 -0.00002 -0.00077 -0.00047 -0.00127 2.08632 A48 2.09283 0.00005 0.00013 0.00151 0.00162 2.09445 A49 1.86179 0.00089 0.00111 0.00933 0.01044 1.87223 A50 1.85085 -0.00533 0.00114 -0.02997 -0.02883 1.82202 D1 1.36605 0.00216 -0.02945 0.04253 0.01327 1.37932 D2 -1.67821 0.00184 -0.01384 0.03221 0.01848 -1.65972 D3 -2.76337 -0.00086 -0.03096 0.01662 -0.01426 -2.77764 D4 0.47555 -0.00118 -0.01535 0.00630 -0.00905 0.46651 D5 -0.64858 -0.00065 -0.01783 0.01751 -0.00048 -0.64905 D6 2.59035 -0.00098 -0.00223 0.00719 0.00474 2.59509 D7 0.83116 -0.00160 0.08929 -0.01094 0.07832 0.90948 D8 2.97326 -0.00304 0.09283 -0.02005 0.07274 3.04600 D9 -1.28668 -0.00191 0.09339 -0.00368 0.08973 -1.19695 D10 -1.33938 0.00220 0.08164 0.03616 0.11782 -1.22156 D11 0.80273 0.00077 0.08518 0.02705 0.11224 0.91496 D12 2.82597 0.00190 0.08573 0.04342 0.12923 2.95520 D13 2.85276 0.00246 0.08057 0.03100 0.11155 2.96431 D14 -1.28832 0.00102 0.08411 0.02189 0.10597 -1.18235 D15 0.73492 0.00215 0.08467 0.03826 0.12296 0.85788 D16 -2.59447 -0.00389 -0.10525 -0.10097 -0.20640 -2.80087 D17 -0.47515 0.00024 -0.11021 -0.11153 -0.22147 -0.69662 D18 1.59134 -0.00270 -0.11528 -0.11139 -0.22677 1.36456 D19 -3.02477 -0.00041 0.01716 -0.01681 0.00033 -3.02444 D20 0.12862 -0.00034 0.01752 -0.01142 0.00609 0.13471 D21 0.02048 -0.00005 0.00158 -0.00662 -0.00505 0.01543 D22 -3.10931 0.00002 0.00194 -0.00123 0.00070 -3.10861 D23 3.02810 0.00050 -0.01689 0.02048 0.00353 3.03163 D24 -0.13057 0.00060 -0.01230 0.02213 0.00977 -0.12079 D25 -0.01593 0.00017 -0.00096 0.01003 0.00910 -0.00683 D26 3.10859 0.00027 0.00363 0.01168 0.01534 3.12392 D27 -0.00530 -0.00006 0.00090 0.00006 0.00096 -0.00434 D28 -3.13354 -0.00008 -0.00062 -0.00040 -0.00101 -3.13455 D29 3.12447 -0.00014 0.00053 -0.00534 -0.00482 3.11966 D30 -0.00376 -0.00015 -0.00098 -0.00580 -0.00679 -0.01055 D31 -0.01436 0.00004 -0.00394 0.00302 -0.00091 -0.01527 D32 -3.13942 0.00004 -0.00187 0.00127 -0.00060 -3.14002 D33 3.11385 0.00005 -0.00242 0.00348 0.00106 3.11491 D34 -0.01121 0.00006 -0.00035 0.00173 0.00137 -0.00984 D35 0.01892 0.00008 0.00458 0.00043 0.00501 0.02393 D36 -3.12777 -0.00002 0.00088 -0.00221 -0.00134 -3.12911 D37 -3.13921 0.00008 0.00250 0.00219 0.00470 -3.13451 D38 -0.00272 -0.00003 -0.00120 -0.00045 -0.00165 -0.00437 D39 -0.00371 -0.00019 -0.00213 -0.00700 -0.00914 -0.01285 D40 -3.12776 -0.00031 -0.00679 -0.00875 -0.01556 3.13986 D41 -3.14022 -0.00009 0.00156 -0.00437 -0.00281 3.14016 D42 0.01891 -0.00020 -0.00310 -0.00612 -0.00923 0.00969 D43 1.39969 -0.00165 -0.03714 -0.00262 -0.03979 1.35990 D44 -1.67685 -0.00206 -0.03020 -0.01571 -0.04593 -1.72278 D45 -0.67047 0.00147 -0.02688 0.00539 -0.02146 -0.69194 D46 2.53617 0.00107 -0.01993 -0.00770 -0.02760 2.50857 D47 -2.80080 0.00017 -0.04765 0.00380 -0.04386 -2.84466 D48 0.40584 -0.00023 -0.04070 -0.00929 -0.05000 0.35585 D49 -2.88751 -0.00112 -0.00815 0.00921 0.00097 -2.88654 D50 -0.75283 0.00150 -0.01266 0.01016 -0.00267 -0.75550 D51 1.39386 -0.00011 0.00354 -0.00375 0.00005 1.39391 D52 -3.07670 -0.00013 0.01199 -0.01152 0.00042 -3.07627 D53 0.03799 0.00024 0.01037 0.00154 0.01189 0.04988 D54 0.00088 0.00018 0.00528 0.00095 0.00623 0.00711 D55 3.11557 0.00056 0.00366 0.01401 0.01770 3.13327 D56 3.07293 0.00026 -0.01107 0.01191 0.00081 3.07374 D57 -0.06145 0.00042 -0.00591 0.01589 0.00994 -0.05151 D58 -0.00413 -0.00020 -0.00411 -0.00124 -0.00535 -0.00948 D59 -3.13852 -0.00003 0.00105 0.00274 0.00379 -3.13473 D60 0.00265 -0.00004 -0.00253 0.00014 -0.00240 0.00025 D61 3.13892 0.00005 -0.00012 0.00236 0.00224 3.14116 D62 -3.11193 -0.00042 -0.00092 -0.01303 -0.01396 -3.12588 D63 0.02435 -0.00034 0.00149 -0.01081 -0.00932 0.01503 D64 -0.00295 -0.00010 -0.00144 -0.00095 -0.00238 -0.00533 D65 3.14127 -0.00002 0.00138 -0.00102 0.00037 -3.14155 D66 -3.13921 -0.00019 -0.00385 -0.00318 -0.00703 3.13695 D67 0.00501 -0.00010 -0.00103 -0.00324 -0.00428 0.00073 D68 -0.00029 0.00009 0.00261 0.00066 0.00327 0.00298 D69 -3.14124 0.00008 -0.00044 0.00082 0.00037 -3.14087 D70 3.13867 0.00000 -0.00021 0.00073 0.00052 3.13920 D71 -0.00228 -0.00001 -0.00326 0.00089 -0.00238 -0.00466 D72 0.00386 0.00006 0.00019 0.00043 0.00061 0.00447 D73 3.13822 -0.00010 -0.00498 -0.00357 -0.00858 3.12964 D74 -3.13838 0.00007 0.00323 0.00028 0.00351 -3.13487 D75 -0.00401 -0.00009 -0.00194 -0.00372 -0.00568 -0.00969 Item Value Threshold Converged? Maximum Force 0.008701 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.336433 0.001800 NO RMS Displacement 0.084101 0.001200 NO Predicted change in Energy=-2.190038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429970 0.070695 0.125558 2 6 0 -0.028760 0.205552 1.564980 3 6 0 1.322582 0.381824 1.885354 4 6 0 1.735867 0.369314 3.219513 5 6 0 0.797124 0.185461 4.238840 6 6 0 -0.555297 0.033055 3.918878 7 6 0 -0.970001 0.034844 2.586477 8 1 0 -2.015613 -0.083854 2.320036 9 1 0 -1.288286 -0.098334 4.710110 10 1 0 1.116118 0.176853 5.277166 11 1 0 2.784969 0.513144 3.463162 12 1 0 2.049954 0.545411 1.091416 13 6 0 -0.129348 -1.371478 -0.333224 14 6 0 -0.729729 -2.399159 0.587598 15 6 0 -2.098547 -2.696126 0.516131 16 6 0 -2.671411 -3.591702 1.421540 17 6 0 -1.885406 -4.197754 2.404792 18 6 0 -0.519556 -3.909377 2.475857 19 6 0 0.054825 -3.017145 1.570443 20 1 0 1.115571 -2.785218 1.633996 21 1 0 0.097150 -4.377770 3.237548 22 1 0 -2.332585 -4.894120 3.108183 23 1 0 -3.732624 -3.815409 1.358874 24 1 0 -2.716283 -2.216819 -0.236578 25 8 0 -0.663611 -1.441197 -1.668552 26 1 0 -0.710658 -2.383618 -1.912548 27 1 0 0.963733 -1.482964 -0.355356 28 8 0 -1.798858 0.374630 -0.051454 29 1 0 -2.030487 -0.036938 -0.907573 30 1 0 0.193863 0.739819 -0.490365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500363 0.000000 3 C 2.503022 1.399942 0.000000 4 C 3.788480 2.424502 1.396761 0.000000 5 C 4.293952 2.798574 2.419414 1.397879 0.000000 6 C 3.795576 2.418229 2.789855 2.419011 1.398087 7 C 2.519730 1.399475 2.422376 2.798987 2.423989 8 H 2.711804 2.145099 3.398433 3.884330 3.415527 9 H 4.667269 3.401558 3.876394 3.403832 2.156750 10 H 5.379658 3.884829 3.404267 2.157560 1.086256 11 H 4.655233 3.408046 2.155295 1.086585 2.158837 12 H 2.703379 2.158893 1.089113 2.158346 3.406673 13 C 1.542958 2.469882 3.178719 4.373937 4.917945 14 C 2.530518 2.868999 3.691886 4.546492 4.726850 15 C 3.254535 3.715351 4.801320 5.604278 5.526936 16 C 4.485174 4.628532 5.652965 6.192451 5.851057 17 C 5.053005 4.851960 5.615473 5.885193 5.456397 18 C 4.623084 4.243019 4.707076 4.893583 4.648597 19 C 3.443469 3.223785 3.641341 4.124735 4.234151 20 H 3.580548 3.202961 3.183737 3.584648 3.963780 21 H 5.454465 4.880592 5.097435 5.022004 4.723942 22 H 6.096342 5.804802 6.533845 6.653452 6.072528 23 H 5.246942 5.470760 6.591589 7.132901 6.694758 24 H 3.254396 4.041815 5.250521 6.201152 6.176111 25 O 2.357803 3.683822 4.460786 5.738347 6.298971 26 H 3.202549 4.388848 5.119159 6.316817 6.834702 27 H 2.141855 2.742958 2.937173 4.099612 4.890607 28 O 1.413352 2.403059 3.673509 4.815967 5.018121 29 H 1.908035 3.190490 4.383934 5.602080 5.876258 30 H 1.102840 2.135286 2.654470 4.034631 4.799648 6 7 8 9 10 6 C 0.000000 7 C 1.395448 0.000000 8 H 2.168521 1.085534 0.000000 9 H 1.086547 2.151479 2.498333 0.000000 10 H 2.158531 3.407619 4.315127 2.485646 0.000000 11 H 3.405222 3.885504 4.970787 4.303508 2.487723 12 H 3.878709 3.408227 4.293520 4.965199 4.304462 13 C 4.498279 3.347998 3.500823 5.329095 5.951890 14 C 4.128380 3.158737 3.164724 4.754039 5.659950 15 C 4.626958 3.608067 3.175676 4.999451 6.423047 16 C 4.884004 4.171775 3.679995 4.993130 6.588872 17 C 4.686298 4.334266 4.116832 4.740917 6.032981 18 C 4.198376 3.971400 4.110607 4.484070 5.217282 19 C 3.897578 3.375978 3.667805 4.492317 5.006772 20 H 3.994390 3.634498 4.191936 4.739235 4.695375 21 H 4.510575 4.586270 4.872711 4.733017 5.093420 22 H 5.300286 5.140379 4.884701 5.162973 6.504829 23 H 5.608895 4.895257 4.218586 5.569760 7.402801 24 H 5.196114 4.011125 3.402463 5.567484 7.128698 25 O 5.779665 4.514182 4.424830 6.548346 7.350409 26 H 6.314268 5.114435 4.990650 7.029636 7.847618 27 H 4.782765 3.833725 4.241666 5.713820 5.873969 28 O 4.174524 2.785882 2.425110 4.812159 6.077038 29 H 5.047347 3.652146 3.227985 5.666833 6.942466 30 H 4.527934 3.364302 3.668594 5.472131 5.867871 11 12 13 14 15 11 H 0.000000 12 H 2.483237 0.000000 13 C 5.143694 3.233175 0.000000 14 C 5.394764 4.080559 1.504826 0.000000 15 C 6.544702 5.296090 2.520682 1.402483 0.000000 16 C 7.126714 6.286173 3.804034 2.426467 1.396422 17 C 6.717522 6.301557 4.309096 2.805837 2.422262 18 C 5.608328 5.325804 3.805802 2.427025 2.793871 19 C 4.847578 4.111181 2.523111 1.401219 2.419016 20 H 4.124551 3.501507 2.723681 2.156183 3.404132 21 H 5.585366 5.714634 4.673276 3.408939 3.880094 22 H 7.453446 7.270659 5.395048 3.891956 3.406565 23 H 8.102062 7.247516 4.671144 3.408519 2.152491 24 H 7.169696 5.666612 2.723265 2.158450 1.085312 25 O 6.484338 4.350571 1.439930 2.451995 2.899435 26 H 7.036256 5.022349 1.963826 2.500268 2.814672 27 H 4.677865 2.717964 1.098975 2.143920 3.407170 28 O 5.777818 4.018541 2.432191 3.040614 3.137118 29 H 6.526448 4.580948 2.392739 3.083440 3.017093 30 H 4.732398 2.446405 2.141666 3.445028 4.251341 16 17 18 19 20 16 C 0.000000 17 C 1.397099 0.000000 18 C 2.417226 1.397769 0.000000 19 C 2.790098 2.419601 1.394907 0.000000 20 H 3.877730 3.405179 2.155482 1.087664 0.000000 21 H 3.403046 2.157874 1.086229 2.152285 2.478867 22 H 2.157744 1.086119 2.157923 3.404027 4.302380 23 H 1.086345 2.156930 3.402982 3.876436 4.964069 24 H 2.154454 3.404599 3.879132 3.403657 4.301770 25 O 4.266685 5.067891 4.825846 3.672989 3.984809 26 H 4.052180 4.828099 4.650006 3.621953 4.009286 27 H 4.562719 4.806879 4.012903 2.624600 2.382528 28 O 4.320052 5.191082 5.135818 4.191757 4.617281 29 H 4.297895 5.320263 5.359692 4.401218 4.889816 30 H 5.534189 6.089739 5.560797 4.287312 4.217623 21 22 23 24 25 21 H 0.000000 22 H 2.487361 0.000000 23 H 4.302655 2.486726 0.000000 24 H 4.965347 4.301464 2.476672 0.000000 25 O 5.768192 6.125793 4.921486 2.620229 0.000000 26 H 5.581459 5.843030 4.678088 2.619013 0.974631 27 H 4.694660 5.873482 5.516761 3.754353 2.091525 28 O 6.082573 6.166676 4.825443 2.755276 2.683471 29 H 6.368022 6.309499 4.723441 2.381687 2.102232 30 H 6.332173 7.146590 6.291827 4.156328 2.623016 26 27 28 29 30 26 H 0.000000 27 H 2.457562 0.000000 28 O 3.500826 3.342891 0.000000 29 H 2.873818 3.370651 0.977742 0.000000 30 H 3.549172 2.356202 2.072908 2.392728 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.329679 -1.874243 -0.180680 2 6 0 1.367441 -0.791885 -0.232086 3 6 0 2.323714 -0.711404 0.787180 4 6 0 3.209977 0.367081 0.835652 5 6 0 3.145942 1.366893 -0.139203 6 6 0 2.206022 1.273308 -1.169950 7 6 0 1.312479 0.202424 -1.215376 8 1 0 0.575310 0.114888 -2.007400 9 1 0 2.162100 2.043249 -1.935356 10 1 0 3.835167 2.205762 -0.104271 11 1 0 3.954622 0.421441 1.625092 12 1 0 2.385954 -1.501447 1.534257 13 6 0 -0.766959 -1.453651 0.819924 14 6 0 -1.304423 -0.078037 0.531272 15 6 0 -2.224733 0.115498 -0.509176 16 6 0 -2.664307 1.401977 -0.828146 17 6 0 -2.190382 2.504986 -0.113546 18 6 0 -1.277747 2.316164 0.928184 19 6 0 -0.839762 1.031481 1.249933 20 1 0 -0.121094 0.887203 2.053496 21 1 0 -0.905990 3.169527 1.488059 22 1 0 -2.533360 3.504900 -0.362929 23 1 0 -3.377004 1.542360 -1.635921 24 1 0 -2.584722 -0.736594 -1.076847 25 8 0 -1.771002 -2.479113 0.702784 26 1 0 -2.578948 -2.143409 1.132240 27 1 0 -0.316601 -1.475991 1.822133 28 8 0 -0.225550 -2.107578 -1.459289 29 1 0 -1.070801 -2.564211 -1.277584 30 1 0 0.786146 -2.797697 0.213180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7172901 0.5215258 0.3816411 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1082.3465395549 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999381 -0.009367 -0.001830 -0.033865 Ang= -4.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.012054935 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1305991356 words. Actual scratch disk usage= 1290907836 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1052912328D+00 E2= -0.2905432930D+00 alpha-beta T2 = 0.5400902761D+00 E2= -0.1567773000D+01 beta-beta T2 = 0.1052912328D+00 E2= -0.2905432930D+00 ANorm= 0.1323129904D+01 E2 = -0.2148859586D+01 EUMP2 = -0.69016091452146D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=4.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.10D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-04 Max=7.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=3.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=4.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.74D-06 Max=1.63D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.70D-06 Max=5.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.50D-07 Max=1.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=5.81D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.39D-08 Max=1.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.16D-08 Max=6.74D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.09D-09 Max=2.32D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.88D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-09 Max=3.61D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.98D-10 Max=1.00D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.14D-10 Max=1.69D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.15D-11 Max=5.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.005824606 -0.000053451 0.000042640 2 6 -0.001286740 0.001964650 0.001229164 3 6 -0.001052133 -0.000114183 0.001909933 4 6 -0.001377089 0.000214758 -0.000157410 5 6 -0.000296114 0.000107029 -0.001509017 6 6 0.000704598 0.000227129 -0.000683812 7 6 0.001432984 0.000541291 -0.000159885 8 1 -0.000153780 -0.000407433 0.000541897 9 1 -0.000530517 -0.000043118 0.000705569 10 1 0.000266701 0.000099430 0.000847922 11 1 0.000807601 -0.000090074 0.000262497 12 1 0.000409039 -0.000130274 -0.000300178 13 6 -0.001850380 0.000379054 -0.002137654 14 6 -0.002087596 -0.000575647 -0.000947580 15 6 0.000882969 -0.001023855 0.001348432 16 6 0.001409962 0.000081334 -0.000329211 17 6 0.000845371 0.000787002 -0.000966191 18 6 -0.001063122 0.000508561 -0.000699888 19 6 -0.000892207 0.000088509 -0.000986568 20 1 0.000650595 0.000274999 0.000202701 21 1 0.000544452 -0.000480942 0.000534379 22 1 -0.000426296 -0.000517330 0.000615893 23 1 -0.000927619 -0.000158167 0.000107485 24 1 -0.000163273 -0.000121247 -0.000340801 25 8 0.000047325 -0.000546837 0.001908516 26 1 0.000034922 0.000619594 0.000414141 27 1 0.001186154 -0.001418379 -0.000195614 28 8 -0.002862385 -0.002033485 0.001039570 29 1 0.000472091 0.001714578 -0.000816303 30 1 -0.000550119 0.000106503 -0.001480628 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824606 RMS 0.001119819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005454251 RMS 0.000915020 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.33D-03 DEPred=-2.19D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 4.6080D+00 1.5397D+00 Trust test= 1.06D+00 RLast= 5.13D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00591 0.00639 0.00732 0.01573 Eigenvalues --- 0.01872 0.01934 0.02758 0.02825 0.02833 Eigenvalues --- 0.02834 0.02841 0.02848 0.02850 0.02852 Eigenvalues --- 0.02858 0.02860 0.02861 0.02864 0.02865 Eigenvalues --- 0.02866 0.02868 0.02871 0.05137 0.05501 Eigenvalues --- 0.05810 0.06675 0.07537 0.08056 0.15796 Eigenvalues --- 0.15980 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16539 0.17079 0.19893 0.21910 0.21996 Eigenvalues --- 0.21999 0.22006 0.22318 0.23469 0.23527 Eigenvalues --- 0.24551 0.25215 0.28952 0.30148 0.31043 Eigenvalues --- 0.31808 0.31986 0.32998 0.33228 0.33238 Eigenvalues --- 0.33246 0.33255 0.33288 0.33326 0.33350 Eigenvalues --- 0.33356 0.33444 0.38468 0.44234 0.46410 Eigenvalues --- 0.50252 0.50490 0.50531 0.50673 0.52689 Eigenvalues --- 0.56276 0.56315 0.56569 0.56681 0.56765 Eigenvalues --- 0.56903 0.56955 0.59243 0.59574 RFO step: Lambda=-7.70970672D-04 EMin= 3.34085624D-03 Quartic linear search produced a step of 0.26386. Iteration 1 RMS(Cart)= 0.04734029 RMS(Int)= 0.00117563 Iteration 2 RMS(Cart)= 0.00137594 RMS(Int)= 0.00004072 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83528 0.00250 -0.00177 0.00583 0.00406 2.83933 R2 2.91577 0.00205 -0.00950 -0.00083 -0.01033 2.90544 R3 2.67085 0.00222 -0.00111 0.00933 0.00822 2.67907 R4 2.08407 0.00058 0.00048 0.00025 0.00073 2.08479 R5 2.64551 -0.00013 0.00200 -0.00001 0.00200 2.64750 R6 2.64462 -0.00018 0.00220 -0.00062 0.00158 2.64621 R7 2.63950 -0.00044 0.00227 -0.00091 0.00137 2.64086 R8 2.05813 0.00047 -0.00070 0.00077 0.00007 2.05819 R9 2.64161 -0.00103 0.00246 -0.00190 0.00057 2.64217 R10 2.05335 0.00083 -0.00055 0.00159 0.00105 2.05439 R11 2.64200 -0.00081 0.00215 -0.00116 0.00099 2.64299 R12 2.05273 0.00089 -0.00050 0.00168 0.00118 2.05390 R13 2.63701 -0.00020 0.00222 -0.00050 0.00173 2.63874 R14 2.05328 0.00088 -0.00048 0.00145 0.00097 2.05425 R15 2.05136 0.00006 -0.00004 0.00000 -0.00004 2.05132 R16 2.84371 0.00037 -0.00041 0.00218 0.00177 2.84548 R17 2.72107 -0.00219 0.00057 -0.00376 -0.00319 2.71788 R18 2.07676 0.00133 0.00011 0.00334 0.00345 2.08021 R19 2.65031 -0.00061 0.00214 -0.00129 0.00085 2.65116 R20 2.64792 -0.00084 0.00203 -0.00121 0.00083 2.64875 R21 2.63886 -0.00050 0.00216 -0.00082 0.00134 2.64020 R22 2.05094 0.00028 -0.00091 0.00051 -0.00040 2.05055 R23 2.64013 -0.00055 0.00245 -0.00077 0.00167 2.64181 R24 2.05289 0.00093 -0.00050 0.00171 0.00121 2.05410 R25 2.64140 -0.00079 0.00222 -0.00152 0.00069 2.64209 R26 2.05247 0.00091 -0.00047 0.00169 0.00122 2.05368 R27 2.63599 -0.00027 0.00220 -0.00040 0.00179 2.63778 R28 2.05267 0.00089 -0.00054 0.00169 0.00115 2.05382 R29 2.05539 0.00070 0.00005 0.00121 0.00127 2.05665 R30 1.84179 -0.00070 0.00071 -0.00144 -0.00073 1.84106 R31 1.84766 -0.00012 0.00015 0.00036 0.00051 1.84817 A1 1.89354 0.00545 0.00317 0.02104 0.02407 1.91762 A2 1.93887 -0.00232 -0.00841 -0.00320 -0.01151 1.92736 A3 1.90711 -0.00055 0.00673 0.00204 0.00869 1.91580 A4 1.93100 -0.00228 -0.00318 -0.00773 -0.01090 1.92010 A5 1.86589 -0.00102 -0.00136 -0.00297 -0.00460 1.86129 A6 1.92564 0.00084 0.00356 -0.00860 -0.00504 1.92060 A7 2.08173 0.00084 -0.00071 0.00540 0.00467 2.08641 A8 2.10535 0.00047 -0.00021 -0.00044 -0.00067 2.10467 A9 2.09155 -0.00127 0.00080 -0.00375 -0.00298 2.08858 A10 2.09795 0.00071 -0.00082 0.00291 0.00208 2.10004 A11 2.09066 -0.00027 0.00025 -0.00098 -0.00073 2.08993 A12 2.09444 -0.00045 0.00055 -0.00197 -0.00143 2.09301 A13 2.09323 0.00008 0.00031 -0.00045 -0.00015 2.09308 A14 2.09287 0.00005 -0.00029 0.00074 0.00045 2.09332 A15 2.09703 -0.00013 -0.00001 -0.00026 -0.00027 2.09676 A16 2.09101 -0.00017 0.00020 -0.00082 -0.00062 2.09039 A17 2.09538 0.00006 -0.00013 0.00010 -0.00003 2.09535 A18 2.09667 0.00010 -0.00007 0.00074 0.00067 2.09734 A19 2.10117 0.00003 -0.00036 0.00065 0.00028 2.10145 A20 2.09335 -0.00011 0.00022 -0.00035 -0.00012 2.09323 A21 2.08861 0.00008 0.00012 -0.00029 -0.00016 2.08845 A22 2.09118 0.00062 -0.00012 0.00159 0.00146 2.09265 A23 2.07375 0.00030 0.00028 0.00326 0.00354 2.07729 A24 2.11820 -0.00092 -0.00014 -0.00485 -0.00499 2.11321 A25 1.95912 0.00311 0.00158 0.00775 0.00932 1.96844 A26 1.82214 -0.00123 -0.00501 -0.00734 -0.01232 1.80982 A27 1.86983 0.00006 0.00006 0.00808 0.00818 1.87801 A28 1.96748 -0.00133 0.00073 0.00041 0.00116 1.96864 A29 1.91758 -0.00118 -0.00324 -0.00702 -0.01030 1.90728 A30 1.92352 0.00068 0.00601 -0.00134 0.00469 1.92822 A31 2.09765 0.00237 0.00096 0.00880 0.00971 2.10736 A32 2.10251 -0.00206 -0.00134 -0.00704 -0.00844 2.09407 A33 2.08154 -0.00029 0.00047 -0.00100 -0.00055 2.08099 A34 2.09803 0.00019 -0.00042 0.00012 -0.00029 2.09774 A35 2.09133 -0.00002 0.00087 0.00010 0.00094 2.09227 A36 2.09372 -0.00017 -0.00040 -0.00013 -0.00056 2.09316 A37 2.09870 0.00000 0.00014 0.00056 0.00071 2.09941 A38 2.08911 0.00011 -0.00030 0.00014 -0.00016 2.08895 A39 2.09538 -0.00011 0.00016 -0.00071 -0.00055 2.09482 A40 2.08982 -0.00009 0.00002 -0.00035 -0.00033 2.08949 A41 2.09702 0.00000 -0.00007 -0.00001 -0.00007 2.09695 A42 2.09633 0.00009 0.00005 0.00035 0.00040 2.09673 A43 2.09593 -0.00004 -0.00010 -0.00062 -0.00072 2.09521 A44 2.09610 0.00004 0.00036 0.00030 0.00065 2.09675 A45 2.09115 0.00001 -0.00025 0.00033 0.00008 2.09123 A46 2.10230 0.00023 -0.00012 0.00127 0.00116 2.10346 A47 2.08632 -0.00007 -0.00033 -0.00049 -0.00084 2.08549 A48 2.09445 -0.00016 0.00043 -0.00079 -0.00038 2.09407 A49 1.87223 -0.00042 0.00275 -0.00176 0.00100 1.87323 A50 1.82202 0.00008 -0.00761 0.00890 0.00130 1.82332 D1 1.37932 0.00084 0.00350 0.02917 0.03280 1.41212 D2 -1.65972 0.00056 0.00488 0.01575 0.02074 -1.63899 D3 -2.77764 0.00014 -0.00376 0.03143 0.02770 -2.74993 D4 0.46651 -0.00013 -0.00239 0.01801 0.01563 0.48214 D5 -0.64905 -0.00068 -0.00013 0.01993 0.01968 -0.62938 D6 2.59509 -0.00095 0.00125 0.00651 0.00761 2.60270 D7 0.90948 -0.00043 0.02067 -0.03375 -0.01308 0.89640 D8 3.04600 -0.00109 0.01919 -0.03363 -0.01446 3.03155 D9 -1.19695 -0.00088 0.02368 -0.03505 -0.01141 -1.20836 D10 -1.22156 0.00032 0.03109 -0.03866 -0.00750 -1.22906 D11 0.91496 -0.00034 0.02961 -0.03854 -0.00888 0.90608 D12 2.95520 -0.00014 0.03410 -0.03996 -0.00584 2.94936 D13 2.96431 0.00122 0.02943 -0.02202 0.00741 2.97172 D14 -1.18235 0.00056 0.02796 -0.02190 0.00603 -1.17632 D15 0.85788 0.00076 0.03244 -0.02332 0.00907 0.86695 D16 -2.80087 -0.00299 -0.05446 -0.08406 -0.13859 -2.93945 D17 -0.69662 0.00082 -0.05844 -0.06483 -0.12318 -0.81980 D18 1.36456 -0.00132 -0.05984 -0.07868 -0.13855 1.22602 D19 -3.02444 -0.00051 0.00009 -0.02075 -0.02067 -3.04511 D20 0.13471 -0.00045 0.00161 -0.01808 -0.01648 0.11822 D21 0.01543 -0.00013 -0.00133 -0.00724 -0.00858 0.00684 D22 -3.10861 -0.00007 0.00018 -0.00458 -0.00439 -3.11301 D23 3.03163 0.00056 0.00093 0.02108 0.02198 3.05362 D24 -0.12079 0.00050 0.00258 0.02038 0.02293 -0.09786 D25 -0.00683 0.00016 0.00240 0.00705 0.00945 0.00262 D26 3.12392 0.00010 0.00405 0.00634 0.01040 3.13432 D27 -0.00434 0.00001 0.00025 0.00206 0.00232 -0.00202 D28 -3.13455 -0.00003 -0.00027 -0.00059 -0.00085 -3.13540 D29 3.11966 -0.00005 -0.00127 -0.00060 -0.00187 3.11779 D30 -0.01055 -0.00009 -0.00179 -0.00325 -0.00504 -0.01559 D31 -0.01527 0.00009 -0.00024 0.00328 0.00304 -0.01223 D32 -3.14002 0.00006 -0.00016 0.00160 0.00145 -3.13857 D33 3.11491 0.00013 0.00028 0.00594 0.00623 3.12114 D34 -0.00984 0.00010 0.00036 0.00427 0.00463 -0.00521 D35 0.02393 -0.00007 0.00132 -0.00347 -0.00215 0.02178 D36 -3.12911 -0.00003 -0.00035 -0.00175 -0.00212 -3.13122 D37 -3.13451 -0.00004 0.00124 -0.00181 -0.00056 -3.13508 D38 -0.00437 0.00000 -0.00044 -0.00009 -0.00053 -0.00490 D39 -0.01285 -0.00005 -0.00241 -0.00169 -0.00412 -0.01697 D40 3.13986 0.00000 -0.00411 -0.00103 -0.00514 3.13472 D41 3.14016 -0.00009 -0.00074 -0.00341 -0.00415 3.13601 D42 0.00969 -0.00004 -0.00243 -0.00274 -0.00518 0.00451 D43 1.35990 -0.00013 -0.01050 0.02235 0.01187 1.37177 D44 -1.72278 -0.00052 -0.01212 0.00734 -0.00476 -1.72754 D45 -0.69194 0.00021 -0.00566 0.02614 0.02048 -0.67146 D46 2.50857 -0.00017 -0.00728 0.01114 0.00385 2.51241 D47 -2.84466 0.00115 -0.01157 0.03277 0.02119 -2.82347 D48 0.35585 0.00077 -0.01319 0.01777 0.00456 0.36040 D49 -2.88654 -0.00078 0.00026 0.00629 0.00652 -2.88002 D50 -0.75550 0.00146 -0.00070 0.01119 0.01049 -0.74501 D51 1.39391 -0.00052 0.00001 0.00138 0.00142 1.39533 D52 -3.07627 -0.00031 0.00011 -0.01401 -0.01398 -3.09026 D53 0.04988 -0.00010 0.00314 -0.00708 -0.00401 0.04587 D54 0.00711 0.00001 0.00164 0.00061 0.00225 0.00937 D55 3.13327 0.00022 0.00467 0.00753 0.01223 -3.13769 D56 3.07374 0.00040 0.00021 0.01311 0.01324 3.08698 D57 -0.05151 0.00042 0.00262 0.01428 0.01683 -0.03469 D58 -0.00948 -0.00007 -0.00141 -0.00209 -0.00349 -0.01297 D59 -3.13473 -0.00005 0.00100 -0.00092 0.00010 -3.13463 D60 0.00025 0.00005 -0.00063 0.00101 0.00036 0.00062 D61 3.14116 0.00000 0.00059 -0.00062 -0.00003 3.14113 D62 -3.12588 -0.00016 -0.00368 -0.00592 -0.00963 -3.13551 D63 0.01503 -0.00022 -0.00246 -0.00756 -0.01003 0.00500 D64 -0.00533 -0.00004 -0.00063 -0.00117 -0.00179 -0.00712 D65 -3.14155 -0.00005 0.00010 -0.00144 -0.00133 3.14031 D66 3.13695 0.00001 -0.00186 0.00047 -0.00139 3.13556 D67 0.00073 0.00000 -0.00113 0.00020 -0.00094 -0.00020 D68 0.00298 -0.00002 0.00086 -0.00031 0.00056 0.00354 D69 -3.14087 0.00008 0.00010 0.00280 0.00288 -3.13799 D70 3.13920 -0.00001 0.00014 -0.00004 0.00011 3.13930 D71 -0.00466 0.00009 -0.00063 0.00307 0.00243 -0.00223 D72 0.00447 0.00008 0.00016 0.00195 0.00210 0.00656 D73 3.12964 0.00006 -0.00226 0.00078 -0.00152 3.12813 D74 -3.13487 -0.00002 0.00093 -0.00114 -0.00022 -3.13509 D75 -0.00969 -0.00005 -0.00150 -0.00232 -0.00383 -0.01353 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.207283 0.001800 NO RMS Displacement 0.047369 0.001200 NO Predicted change in Energy=-5.326540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401835 0.050919 0.132803 2 6 0 -0.007509 0.201740 1.574780 3 6 0 1.339833 0.396496 1.905745 4 6 0 1.740806 0.423518 3.244196 5 6 0 0.793862 0.257983 4.259479 6 6 0 -0.553764 0.080634 3.929998 7 6 0 -0.955262 0.041949 2.593164 8 1 0 -1.997299 -0.101477 2.324977 9 1 0 -1.293561 -0.038636 4.717511 10 1 0 1.102953 0.281444 5.301217 11 1 0 2.787079 0.580833 3.494065 12 1 0 2.073972 0.547629 1.115528 13 6 0 -0.140389 -1.390985 -0.332427 14 6 0 -0.748791 -2.418878 0.584416 15 6 0 -2.119867 -2.710296 0.525694 16 6 0 -2.683654 -3.621010 1.422760 17 6 0 -1.886815 -4.247762 2.385357 18 6 0 -0.518497 -3.966304 2.442542 19 6 0 0.046731 -3.059816 1.544095 20 1 0 1.109611 -2.832019 1.597650 21 1 0 0.107904 -4.452234 3.185984 22 1 0 -2.327975 -4.954888 3.082782 23 1 0 -3.746968 -3.840413 1.370215 24 1 0 -2.744832 -2.222908 -0.215468 25 8 0 -0.697346 -1.427373 -1.657950 26 1 0 -0.779759 -2.364171 -1.912451 27 1 0 0.950149 -1.536477 -0.368781 28 8 0 -1.770383 0.376756 -0.042670 29 1 0 -1.979771 0.072752 -0.948344 30 1 0 0.226106 0.704615 -0.496064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502511 0.000000 3 C 2.509214 1.400999 0.000000 4 C 3.796118 2.427497 1.397484 0.000000 5 C 4.301398 2.802314 2.420193 1.398178 0.000000 6 C 3.800350 2.420767 2.789817 2.419286 1.398609 7 C 2.521852 1.400312 2.421923 2.799682 2.425430 8 H 2.715577 2.148023 3.400027 3.885101 3.414980 9 H 4.671482 3.404184 3.876871 3.404647 2.157571 10 H 5.387953 3.889191 3.405669 2.158327 1.086879 11 H 4.663482 3.411317 2.156678 1.087138 2.159399 12 H 2.709629 2.159425 1.089149 2.158155 3.406905 13 C 1.537491 2.488346 3.224214 4.429847 4.967647 14 C 2.534607 2.897923 3.746277 4.620794 4.801193 15 C 3.275714 3.747344 4.850384 5.667084 5.589423 16 C 4.511513 4.668863 5.706319 6.265116 5.931836 17 C 5.075216 4.897641 5.675422 5.976461 5.567773 18 C 4.635363 4.287973 4.772376 5.001764 4.782066 19 C 3.445233 3.262151 3.707964 4.230112 4.351931 20 H 3.569535 3.232982 3.251344 3.702438 4.090617 21 H 5.464442 4.926334 5.163995 5.142248 4.879454 22 H 6.121314 5.852302 6.593598 6.745982 6.189063 23 H 5.278594 5.510390 6.641817 7.197817 6.764897 24 H 3.283476 4.071467 5.295782 6.252503 6.221119 25 O 2.340827 3.685164 4.491828 5.779396 6.330884 26 H 3.187248 4.397847 5.166486 6.380868 6.888011 27 H 2.144592 2.777757 3.010267 4.185728 4.966417 28 O 1.417704 2.398854 3.670171 4.809795 5.009785 29 H 1.912913 3.205092 4.389807 5.616327 5.903285 30 H 1.103224 2.143795 2.665335 4.045106 4.810095 6 7 8 9 10 6 C 0.000000 7 C 1.396361 0.000000 8 H 2.166345 1.085512 0.000000 9 H 1.087060 2.152624 2.494678 0.000000 10 H 2.159925 3.409862 4.314649 2.487256 0.000000 11 H 3.406093 3.886790 4.972181 4.304902 2.488315 12 H 3.878702 3.408134 4.296435 4.965709 4.305082 13 C 4.528223 3.358035 3.488946 5.353552 6.006734 14 C 4.180732 3.183295 3.155737 4.800500 5.741856 15 C 4.672393 3.633949 3.171495 5.039035 6.491740 16 C 4.952256 4.215976 3.697593 5.061733 6.679069 17 C 4.785180 4.394610 4.148196 4.848467 6.160735 18 C 4.311783 4.034792 4.139755 4.604648 5.370706 19 C 3.989430 3.424250 3.679621 4.581973 5.137664 20 H 4.085366 3.676200 4.199733 4.828225 4.838400 21 H 4.640932 4.656119 4.909410 4.877451 5.279398 22 H 5.405745 5.205040 4.923334 5.283169 6.641678 23 H 5.667772 4.935783 4.237045 5.628241 7.480923 24 H 5.224172 4.027474 3.393101 5.586726 7.177119 25 O 5.789635 4.505264 4.394496 6.552142 7.388582 26 H 6.337378 5.110850 4.955602 7.044750 7.910809 27 H 4.832836 3.859422 4.242995 5.757441 5.956262 28 O 4.165327 2.779233 2.426098 4.802003 6.068136 29 H 5.082498 3.686848 3.278002 5.708346 6.971639 30 H 4.537354 3.373142 3.681249 5.481166 5.878469 11 12 13 14 15 11 H 0.000000 12 H 2.483357 0.000000 13 C 5.205782 3.279968 0.000000 14 C 5.474185 4.129193 1.505762 0.000000 15 C 6.612176 5.343245 2.528891 1.402933 0.000000 16 C 7.202409 6.333004 3.810760 2.427269 1.397134 17 C 6.811009 6.347918 4.312485 2.807721 2.424141 18 C 5.719177 5.371914 3.804693 2.429031 2.795755 19 C 4.956431 4.160172 2.518203 1.401656 2.419391 20 H 4.249453 3.547458 2.713720 2.156614 3.404913 21 H 5.710048 5.757676 4.670343 3.411248 3.882583 22 H 7.548320 7.316072 5.399128 3.894483 3.408841 23 H 8.170184 7.294046 4.680395 3.409883 2.153563 24 H 7.226592 5.715618 2.736585 2.159259 1.085103 25 O 6.535852 4.390104 1.438241 2.452333 2.904783 26 H 7.115181 5.078486 1.962744 2.497659 2.803613 27 H 4.772724 2.794575 1.100801 2.138601 3.406308 28 O 5.772400 4.018667 2.421931 3.041786 3.158333 29 H 6.535748 4.573610 2.430063 3.173781 3.152423 30 H 4.742893 2.456925 2.133690 3.445878 4.267224 16 17 18 19 20 16 C 0.000000 17 C 1.397984 0.000000 18 C 2.418074 1.398135 0.000000 19 C 2.790101 2.420235 1.395855 0.000000 20 H 3.878395 3.406373 2.156660 1.088334 0.000000 21 H 3.404803 2.159101 1.086836 2.153687 2.480184 22 H 2.159029 1.086762 2.159030 3.405596 4.304554 23 H 1.086984 2.157919 3.404226 3.877076 4.965374 24 H 2.154582 3.405953 3.880852 3.404307 4.302922 25 O 4.271796 5.071268 4.826199 3.670370 3.979580 26 H 4.040804 4.821270 4.647694 3.621426 4.013653 27 H 4.556250 4.794236 3.995562 2.606879 2.360235 28 O 4.354731 5.224465 5.158069 4.198781 4.613161 29 H 4.445387 5.457934 5.472422 4.486864 4.946116 30 H 5.555144 6.106804 5.568422 4.285483 4.203808 21 22 23 24 25 21 H 0.000000 22 H 2.489341 0.000000 23 H 4.304809 2.487666 0.000000 24 H 4.967683 4.303015 2.476891 0.000000 25 O 5.767314 6.129996 4.928766 2.627895 0.000000 26 H 5.580501 5.836192 4.664709 2.600235 0.974245 27 H 4.674116 5.860453 5.513178 3.761326 2.094779 28 O 6.105024 6.205303 4.866995 2.781665 2.648664 29 H 6.475072 6.453556 4.879709 2.528335 2.097267 30 H 6.337550 7.166690 6.318670 4.180383 2.597713 26 27 28 29 30 26 H 0.000000 27 H 2.461824 0.000000 28 O 3.462672 3.341871 0.000000 29 H 2.882382 3.392631 0.978012 0.000000 30 H 3.526381 2.358587 2.073410 2.338740 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.378224 -1.853857 -0.141069 2 6 0 1.399902 -0.753811 -0.201176 3 6 0 2.362398 -0.648894 0.811440 4 6 0 3.246990 0.432732 0.834738 5 6 0 3.174280 1.414753 -0.157860 6 6 0 2.224837 1.301502 -1.178565 7 6 0 1.332455 0.227670 -1.197681 8 1 0 0.587096 0.132380 -1.981068 9 1 0 2.172384 2.058438 -1.957022 10 1 0 3.863049 2.255404 -0.143380 11 1 0 3.995188 0.504908 1.620143 12 1 0 2.433524 -1.425363 1.571888 13 6 0 -0.758140 -1.459924 0.816726 14 6 0 -1.331611 -0.101068 0.513475 15 6 0 -2.238636 0.075248 -0.542195 16 6 0 -2.716416 1.350988 -0.852351 17 6 0 -2.294197 2.460685 -0.114337 18 6 0 -1.396410 2.288704 0.943577 19 6 0 -0.921639 1.014072 1.257134 20 1 0 -0.213133 0.883045 2.072807 21 1 0 -1.066296 3.146267 1.523941 22 1 0 -2.666384 3.452144 -0.358338 23 1 0 -3.418626 1.478255 -1.672253 24 1 0 -2.565865 -0.781286 -1.122470 25 8 0 -1.719102 -2.518248 0.658481 26 1 0 -2.556638 -2.210593 1.049676 27 1 0 -0.348086 -1.461630 1.838301 28 8 0 -0.144511 -2.114858 -1.432778 29 1 0 -0.917194 -2.692341 -1.271589 30 1 0 0.837663 -2.767583 0.272600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7196377 0.5089526 0.3751324 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1078.5733532502 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.71D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001188 0.003835 -0.011701 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.013388682 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1299214668 words. Actual scratch disk usage= 1284014412 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1052113680D+00 E2= -0.2902949236D+00 alpha-beta T2 = 0.5401172832D+00 E2= -0.1567400895D+01 beta-beta T2 = 0.1052113680D+00 E2= -0.2902949236D+00 ANorm= 0.1323079748D+01 E2 = -0.2147990742D+01 EUMP2 = -0.69016137942408D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=4.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.09D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-04 Max=7.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=3.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.35D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.48D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.64D-06 Max=5.52D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.37D-07 Max=1.92D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-07 Max=6.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.32D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.16D-08 Max=7.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.03D-09 Max=2.60D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.84D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.00D-09 Max=3.64D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.90D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.11D-10 Max=1.55D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.13D-11 Max=5.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.001927390 0.002335665 0.000980678 2 6 -0.000293747 0.000965923 0.000440884 3 6 -0.001384750 -0.000093451 0.001520737 4 6 -0.001687254 -0.000095398 -0.000346285 5 6 -0.000353987 0.000064077 -0.001645117 6 6 0.001053415 0.000103513 -0.001088320 7 6 0.001458379 0.000289587 0.000288775 8 1 -0.000138437 -0.000001351 0.000205719 9 1 -0.000299596 -0.000072436 0.000365084 10 1 0.000080387 0.000115460 0.000430629 11 1 0.000397690 -0.000037158 0.000068334 12 1 0.000352719 -0.000126488 -0.000294078 13 6 -0.001520926 -0.001706255 -0.001142941 14 6 -0.001618269 -0.000776846 -0.000631200 15 6 0.001131494 -0.001289300 0.001056824 16 6 0.001760991 0.000111977 -0.000026892 17 6 0.000633754 0.000969898 -0.001196023 18 6 -0.000961767 0.000907507 -0.000909027 19 6 -0.001275281 0.000108928 -0.000048701 20 1 0.000299344 -0.000000617 0.000109928 21 1 0.000262076 -0.000283594 0.000261850 22 1 -0.000206245 -0.000275459 0.000291173 23 1 -0.000476911 -0.000062515 0.000080732 24 1 -0.000057660 0.000846184 -0.000262200 25 8 0.001164846 -0.001937815 0.000205380 26 1 0.000237573 0.000347996 0.000091255 27 1 0.000354108 -0.000652433 -0.000774961 28 8 -0.001285818 -0.000046361 0.001156153 29 1 0.000475734 -0.000098168 0.000877803 30 1 -0.000029249 0.000388930 -0.000066195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335665 RMS 0.000839247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004292327 RMS 0.000679565 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -4.65D-04 DEPred=-5.33D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 4.6080D+00 7.5763D-01 Trust test= 8.73D-01 RLast= 2.53D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00581 0.00644 0.01237 0.01582 Eigenvalues --- 0.01833 0.01930 0.02632 0.02828 0.02832 Eigenvalues --- 0.02841 0.02843 0.02849 0.02851 0.02855 Eigenvalues --- 0.02859 0.02860 0.02861 0.02862 0.02864 Eigenvalues --- 0.02866 0.02868 0.02871 0.05112 0.05349 Eigenvalues --- 0.05822 0.06518 0.07720 0.07973 0.15696 Eigenvalues --- 0.15962 0.15989 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16035 Eigenvalues --- 0.16659 0.17082 0.19279 0.21614 0.21992 Eigenvalues --- 0.21998 0.22000 0.22071 0.23384 0.23529 Eigenvalues --- 0.24910 0.25586 0.29276 0.30062 0.31412 Eigenvalues --- 0.31728 0.31948 0.32930 0.33228 0.33238 Eigenvalues --- 0.33246 0.33255 0.33270 0.33298 0.33326 Eigenvalues --- 0.33356 0.33411 0.37046 0.43699 0.46266 Eigenvalues --- 0.50290 0.50501 0.50525 0.50654 0.51042 Eigenvalues --- 0.56277 0.56326 0.56567 0.56675 0.56758 Eigenvalues --- 0.56903 0.56955 0.59233 0.59601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.78981264D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94067 0.05933 Iteration 1 RMS(Cart)= 0.14810290 RMS(Int)= 0.00289367 Iteration 2 RMS(Cart)= 0.00572854 RMS(Int)= 0.00006730 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00006699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83933 -0.00015 -0.00024 0.00596 0.00572 2.84505 R2 2.90544 0.00429 0.00061 0.01520 0.01582 2.92125 R3 2.67907 0.00050 -0.00049 0.00776 0.00727 2.68634 R4 2.08479 0.00025 -0.00004 0.00341 0.00337 2.08816 R5 2.64750 -0.00128 -0.00012 -0.00262 -0.00274 2.64477 R6 2.64621 -0.00093 -0.00009 -0.00194 -0.00204 2.64417 R7 2.64086 -0.00125 -0.00008 -0.00324 -0.00332 2.63754 R8 2.05819 0.00043 0.00000 0.00270 0.00270 2.06089 R9 2.64217 -0.00139 -0.00003 -0.00463 -0.00466 2.63751 R10 2.05439 0.00039 -0.00006 0.00417 0.00411 2.05850 R11 2.64299 -0.00130 -0.00006 -0.00416 -0.00422 2.63877 R12 2.05390 0.00044 -0.00007 0.00456 0.00449 2.05839 R13 2.63874 -0.00110 -0.00010 -0.00250 -0.00260 2.63614 R14 2.05425 0.00048 -0.00006 0.00463 0.00457 2.05882 R15 2.05132 0.00008 0.00000 0.00158 0.00159 2.05291 R16 2.84548 -0.00074 -0.00010 -0.00480 -0.00490 2.84058 R17 2.71788 -0.00078 0.00019 -0.00727 -0.00708 2.71080 R18 2.08021 0.00046 -0.00020 0.00685 0.00665 2.08686 R19 2.65116 -0.00167 -0.00005 -0.00421 -0.00426 2.64690 R20 2.64875 -0.00114 -0.00005 -0.00397 -0.00402 2.64473 R21 2.64020 -0.00116 -0.00008 -0.00324 -0.00332 2.63688 R22 2.05055 0.00059 0.00002 0.00285 0.00288 2.05342 R23 2.64181 -0.00124 -0.00010 -0.00335 -0.00345 2.63836 R24 2.05410 0.00048 -0.00007 0.00483 0.00476 2.05886 R25 2.64209 -0.00112 -0.00004 -0.00368 -0.00372 2.63838 R26 2.05368 0.00045 -0.00007 0.00468 0.00461 2.05829 R27 2.63778 -0.00110 -0.00011 -0.00277 -0.00287 2.63491 R28 2.05382 0.00046 -0.00007 0.00463 0.00456 2.05838 R29 2.05665 0.00030 -0.00008 0.00352 0.00345 2.06010 R30 1.84106 -0.00038 0.00004 -0.00167 -0.00163 1.83943 R31 1.84817 -0.00088 -0.00003 -0.00177 -0.00180 1.84638 A1 1.91762 0.00254 -0.00143 0.01907 0.01731 1.93493 A2 1.92736 -0.00192 0.00068 -0.03359 -0.03282 1.89454 A3 1.91580 -0.00055 -0.00052 0.01664 0.01582 1.93162 A4 1.92010 -0.00040 0.00065 -0.01024 -0.00952 1.91058 A5 1.86129 -0.00050 0.00027 0.00973 0.00971 1.87100 A6 1.92060 0.00090 0.00030 0.00020 0.00063 1.92123 A7 2.08641 0.00012 -0.00028 0.00826 0.00798 2.09438 A8 2.10467 0.00030 0.00004 -0.00140 -0.00137 2.10330 A9 2.08858 -0.00041 0.00018 -0.00604 -0.00590 2.08268 A10 2.10004 0.00024 -0.00012 0.00348 0.00333 2.10337 A11 2.08993 -0.00008 0.00004 -0.00092 -0.00087 2.08906 A12 2.09301 -0.00016 0.00008 -0.00264 -0.00255 2.09047 A13 2.09308 0.00009 0.00001 0.00050 0.00050 2.09357 A14 2.09332 -0.00006 -0.00003 0.00032 0.00030 2.09362 A15 2.09676 -0.00002 0.00002 -0.00080 -0.00078 2.09598 A16 2.09039 -0.00008 0.00004 -0.00116 -0.00114 2.08925 A17 2.09535 0.00007 0.00000 0.00066 0.00066 2.09601 A18 2.09734 0.00001 -0.00004 0.00057 0.00053 2.09787 A19 2.10145 -0.00001 -0.00002 -0.00029 -0.00032 2.10113 A20 2.09323 -0.00002 0.00001 -0.00074 -0.00073 2.09250 A21 2.08845 0.00004 0.00001 0.00105 0.00107 2.08952 A22 2.09265 0.00018 -0.00009 0.00367 0.00356 2.09621 A23 2.07729 0.00015 -0.00021 0.00351 0.00330 2.08059 A24 2.11321 -0.00033 0.00030 -0.00717 -0.00687 2.10634 A25 1.96844 -0.00007 -0.00055 -0.00439 -0.00490 1.96354 A26 1.80982 0.00197 0.00073 0.01253 0.01319 1.82301 A27 1.87801 -0.00014 -0.00049 0.02404 0.02355 1.90156 A28 1.96864 -0.00139 -0.00007 -0.01781 -0.01791 1.95073 A29 1.90728 0.00056 0.00061 -0.00178 -0.00131 1.90597 A30 1.92822 -0.00089 -0.00028 -0.01042 -0.01100 1.91721 A31 2.10736 -0.00021 -0.00058 0.01070 0.01012 2.11748 A32 2.09407 0.00003 0.00050 -0.01072 -0.01022 2.08385 A33 2.08099 0.00018 0.00003 0.00036 0.00038 2.08136 A34 2.09774 0.00004 0.00002 0.00006 0.00008 2.09782 A35 2.09227 -0.00050 -0.00006 -0.00231 -0.00236 2.08991 A36 2.09316 0.00046 0.00003 0.00225 0.00228 2.09544 A37 2.09941 -0.00005 -0.00004 -0.00015 -0.00020 2.09921 A38 2.08895 0.00008 0.00001 0.00121 0.00122 2.09017 A39 2.09482 -0.00003 0.00003 -0.00107 -0.00104 2.09379 A40 2.08949 0.00001 0.00002 0.00009 0.00010 2.08959 A41 2.09695 -0.00003 0.00000 -0.00057 -0.00057 2.09638 A42 2.09673 0.00002 -0.00002 0.00051 0.00048 2.09721 A43 2.09521 -0.00002 0.00004 -0.00015 -0.00012 2.09509 A44 2.09675 -0.00001 -0.00004 0.00019 0.00014 2.09689 A45 2.09123 0.00003 0.00000 -0.00003 -0.00004 2.09119 A46 2.10346 -0.00016 -0.00007 -0.00012 -0.00019 2.10327 A47 2.08549 0.00019 0.00005 0.00086 0.00091 2.08640 A48 2.09407 -0.00004 0.00002 -0.00070 -0.00068 2.09339 A49 1.87323 -0.00014 -0.00006 -0.00359 -0.00365 1.86958 A50 1.82332 -0.00071 -0.00008 -0.00497 -0.00504 1.81828 D1 1.41212 0.00020 -0.00195 0.03397 0.03218 1.44430 D2 -1.63899 0.00007 -0.00123 0.02393 0.02281 -1.61618 D3 -2.74993 0.00011 -0.00164 0.01181 0.01019 -2.73974 D4 0.48214 -0.00002 -0.00093 0.00176 0.00082 0.48296 D5 -0.62938 -0.00037 -0.00117 0.00117 -0.00012 -0.62950 D6 2.60270 -0.00050 -0.00045 -0.00888 -0.00949 2.59321 D7 0.89640 0.00032 0.00078 0.12962 0.13033 1.02673 D8 3.03155 -0.00013 0.00086 0.11365 0.11435 -3.13729 D9 -1.20836 -0.00025 0.00068 0.11831 0.11897 -1.08939 D10 -1.22906 0.00132 0.00045 0.16575 0.16623 -1.06283 D11 0.90608 0.00088 0.00053 0.14978 0.15025 1.05633 D12 2.94936 0.00075 0.00035 0.15444 0.15487 3.10423 D13 2.97172 0.00075 -0.00044 0.16542 0.16506 3.13678 D14 -1.17632 0.00031 -0.00036 0.14945 0.14907 -1.02725 D15 0.86695 0.00018 -0.00054 0.15411 0.15370 1.02065 D16 -2.93945 -0.00083 0.00822 -0.10428 -0.09619 -3.03565 D17 -0.81980 0.00082 0.00731 -0.10916 -0.10165 -0.92145 D18 1.22602 0.00051 0.00822 -0.10328 -0.09513 1.13089 D19 -3.04511 -0.00023 0.00123 -0.02516 -0.02394 -3.06905 D20 0.11822 -0.00025 0.00098 -0.02071 -0.01973 0.09849 D21 0.00684 -0.00007 0.00051 -0.01497 -0.01446 -0.00762 D22 -3.11301 -0.00008 0.00026 -0.01053 -0.01025 -3.12326 D23 3.05362 0.00021 -0.00130 0.02512 0.02378 3.07740 D24 -0.09786 0.00013 -0.00136 0.02519 0.02380 -0.07406 D25 0.00262 0.00006 -0.00056 0.01432 0.01376 0.01638 D26 3.13432 -0.00003 -0.00062 0.01440 0.01378 -3.13508 D27 -0.00202 0.00000 -0.00014 0.00396 0.00384 0.00182 D28 -3.13540 -0.00002 0.00005 0.00072 0.00078 -3.13462 D29 3.11779 0.00002 0.00011 -0.00047 -0.00035 3.11744 D30 -0.01559 0.00000 0.00030 -0.00371 -0.00341 -0.01900 D31 -0.01223 0.00007 -0.00018 0.00767 0.00751 -0.00471 D32 -3.13857 0.00005 -0.00009 0.00311 0.00303 -3.13554 D33 3.12114 0.00008 -0.00037 0.01093 0.01058 3.13171 D34 -0.00521 0.00007 -0.00027 0.00637 0.00609 0.00089 D35 0.02178 -0.00008 0.00013 -0.00834 -0.00822 0.01356 D36 -3.13122 -0.00002 0.00013 -0.00619 -0.00608 -3.13731 D37 -3.13508 -0.00006 0.00003 -0.00377 -0.00373 -3.13881 D38 -0.00490 -0.00001 0.00003 -0.00162 -0.00159 -0.00649 D39 -0.01697 0.00002 0.00024 -0.00274 -0.00252 -0.01948 D40 3.13472 0.00010 0.00031 -0.00288 -0.00259 3.13213 D41 3.13601 -0.00004 0.00025 -0.00487 -0.00464 3.13137 D42 0.00451 0.00004 0.00031 -0.00501 -0.00471 -0.00020 D43 1.37177 0.00053 -0.00070 -0.00979 -0.01047 1.36130 D44 -1.72754 0.00050 0.00028 -0.01918 -0.01887 -1.74641 D45 -0.67146 -0.00100 -0.00121 -0.01063 -0.01185 -0.68331 D46 2.51241 -0.00103 -0.00023 -0.02002 -0.02025 2.49216 D47 -2.82347 0.00070 -0.00126 0.01647 0.01519 -2.80828 D48 0.36040 0.00066 -0.00027 0.00708 0.00679 0.36720 D49 -2.88002 -0.00010 -0.00039 0.00573 0.00531 -2.87471 D50 -0.74501 0.00034 -0.00062 -0.00133 -0.00209 -0.74710 D51 1.39533 -0.00058 -0.00008 -0.02403 -0.02395 1.37138 D52 -3.09026 -0.00015 0.00083 -0.01804 -0.01725 -3.10751 D53 0.04587 -0.00029 0.00024 -0.01732 -0.01712 0.02875 D54 0.00937 -0.00012 -0.00013 -0.00898 -0.00912 0.00025 D55 -3.13769 -0.00026 -0.00073 -0.00827 -0.00899 3.13651 D56 3.08698 0.00011 -0.00079 0.01614 0.01531 3.10229 D57 -0.03469 0.00006 -0.00100 0.01399 0.01296 -0.02172 D58 -0.01297 0.00009 0.00021 0.00663 0.00684 -0.00613 D59 -3.13463 0.00003 -0.00001 0.00449 0.00449 -3.13014 D60 0.00062 0.00005 -0.00002 0.00415 0.00412 0.00474 D61 3.14113 -0.00004 0.00000 -0.00174 -0.00174 3.13939 D62 -3.13551 0.00019 0.00057 0.00345 0.00401 -3.13150 D63 0.00500 0.00010 0.00059 -0.00244 -0.00186 0.00315 D64 -0.00712 0.00005 0.00011 0.00314 0.00325 -0.00387 D65 3.14031 -0.00003 0.00008 -0.00290 -0.00282 3.13749 D66 3.13556 0.00015 0.00008 0.00905 0.00913 -3.13850 D67 -0.00020 0.00007 0.00006 0.00301 0.00306 0.00285 D68 0.00354 -0.00009 -0.00003 -0.00551 -0.00554 -0.00200 D69 -3.13799 0.00000 -0.00017 0.00086 0.00068 -3.13731 D70 3.13930 -0.00001 -0.00001 0.00053 0.00053 3.13984 D71 -0.00223 0.00008 -0.00014 0.00690 0.00675 0.00452 D72 0.00656 0.00002 -0.00012 0.00060 0.00047 0.00703 D73 3.12813 0.00008 0.00009 0.00277 0.00284 3.13097 D74 -3.13509 -0.00007 0.00001 -0.00575 -0.00573 -3.14082 D75 -0.01353 -0.00001 0.00023 -0.00358 -0.00336 -0.01688 Item Value Threshold Converged? Maximum Force 0.004292 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.558694 0.001800 NO RMS Displacement 0.148240 0.001200 NO Predicted change in Energy=-5.180521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416390 0.015633 0.191422 2 6 0 0.030528 0.221375 1.614298 3 6 0 1.368457 0.525328 1.890523 4 6 0 1.813061 0.633093 3.209145 5 6 0 0.920672 0.434929 4.263841 6 6 0 -0.415807 0.134946 3.992361 7 6 0 -0.858876 0.016646 2.674912 8 1 0 -1.895572 -0.225199 2.458274 9 1 0 -1.115884 -0.016376 4.813311 10 1 0 1.263924 0.524033 5.293751 11 1 0 2.854948 0.876481 3.413690 12 1 0 2.062906 0.702982 1.068615 13 6 0 -0.114897 -1.426268 -0.277307 14 6 0 -0.789163 -2.462138 0.578180 15 6 0 -2.151758 -2.752044 0.432624 16 6 0 -2.762957 -3.688947 1.266728 17 6 0 -2.022800 -4.339788 2.255585 18 6 0 -0.664548 -4.053212 2.404962 19 6 0 -0.051348 -3.122299 1.567372 20 1 0 1.007002 -2.892421 1.691871 21 1 0 -0.079707 -4.559907 3.171567 22 1 0 -2.503441 -5.067842 2.907720 23 1 0 -3.823767 -3.907458 1.148602 24 1 0 -2.733282 -2.240687 -0.329674 25 8 0 -0.584248 -1.467743 -1.632209 26 1 0 -0.642586 -2.405470 -1.886651 27 1 0 0.976928 -1.590205 -0.253533 28 8 0 -1.815728 0.254893 0.117859 29 1 0 -2.052692 0.009519 -0.797722 30 1 0 0.121751 0.699769 -0.489312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505537 0.000000 3 C 2.516429 1.399550 0.000000 4 C 3.802416 2.427030 1.395726 0.000000 5 C 4.306755 2.803220 2.416882 1.395711 0.000000 6 C 3.802812 2.421130 2.784550 2.414421 1.396376 7 C 2.522601 1.399234 2.415582 2.793682 2.422075 8 H 2.717462 2.149788 3.396986 3.880004 3.409849 9 H 4.674631 3.406534 3.874027 3.402041 2.157118 10 H 5.395895 3.892460 3.404833 2.158478 1.089255 11 H 4.671801 3.412378 2.157082 1.089314 2.158506 12 H 2.718239 2.158766 1.090575 2.156195 3.403824 13 C 1.545860 2.512777 3.272394 4.484790 5.015824 14 C 2.535328 2.991099 3.911844 4.824313 4.990053 15 C 3.275625 3.872977 5.025789 5.906608 5.854473 16 C 4.515149 4.818193 5.934460 6.587333 6.289528 17 C 5.080454 5.042976 5.941654 6.352373 5.957771 18 C 4.638625 4.402315 5.035949 5.361596 5.109967 19 C 3.445738 3.345006 3.927526 4.502711 4.568330 20 H 3.568496 3.264237 3.442546 3.921875 4.206393 21 H 5.470849 5.029702 5.440393 5.527317 5.209819 22 H 6.129909 6.005811 6.878215 7.157074 6.621489 23 H 5.283660 5.667427 6.867258 7.525708 7.146380 24 H 3.275746 4.180840 5.422581 6.438253 6.450635 25 O 2.356737 3.710913 4.493888 5.796491 6.375606 26 H 3.198639 4.428323 5.186610 6.421076 6.952712 27 H 2.172103 2.768806 3.037393 4.199085 4.950859 28 O 1.421550 2.376787 3.654382 4.781966 4.970862 29 H 1.912048 3.194140 4.381436 5.602489 5.885685 30 H 1.105005 2.159249 2.692271 4.067378 4.827099 6 7 8 9 10 6 C 0.000000 7 C 1.394983 0.000000 8 H 2.161674 1.086352 0.000000 9 H 1.089480 2.154042 2.489522 0.000000 10 H 2.160208 3.409111 4.310881 2.487238 0.000000 11 H 3.403317 3.882988 4.969302 4.303910 2.488012 12 H 3.874916 3.404123 4.296768 4.964366 4.303739 13 C 4.556096 3.369140 3.478042 5.376260 6.061478 14 C 4.305912 3.247385 3.124546 4.901513 5.947183 15 C 4.901017 3.790124 3.248666 5.267573 6.784550 16 C 5.249796 4.397718 3.764264 5.364595 7.083917 17 C 5.061824 4.528694 4.121542 5.104541 6.609822 18 C 4.485797 4.083427 4.021435 4.722276 5.745892 19 C 4.077137 3.425160 3.547965 4.616937 5.376948 20 H 4.059753 3.593124 4.015766 4.745700 4.971087 21 H 4.777899 4.668898 4.753508 4.940917 5.670578 22 H 5.709963 5.348908 4.901296 5.574397 7.152290 23 H 6.003515 5.149640 4.358005 5.991931 7.918647 24 H 5.449250 4.199582 3.540707 5.832138 7.432647 25 O 5.850878 4.564002 4.471636 6.628260 7.439881 26 H 6.408427 5.169263 5.020152 7.128904 7.985922 27 H 4.789935 3.811552 4.179520 5.703482 5.943461 28 O 4.121400 2.740593 2.390482 4.755065 6.028810 29 H 5.063598 3.672116 3.268224 5.688758 6.954906 30 H 4.548999 3.382396 3.689637 5.492032 5.897395 11 12 13 14 15 11 H 0.000000 12 H 2.481293 0.000000 13 C 5.267457 3.329871 0.000000 14 C 5.697898 4.288683 1.503169 0.000000 15 C 6.864405 5.486810 2.531894 1.400678 0.000000 16 C 7.550724 6.528188 3.809984 2.423845 1.395378 17 C 7.234853 6.597834 4.306301 2.803769 2.420898 18 C 6.140542 5.643244 3.794406 2.425733 2.791943 19 C 5.276902 4.399046 2.506671 1.399530 2.415878 20 H 4.536981 3.798724 2.699245 2.156770 3.403406 21 H 6.182648 6.058977 4.660007 3.410223 3.881182 22 H 8.018935 7.585265 5.395424 3.892969 3.407741 23 H 8.521851 7.477665 4.684574 3.409275 2.154813 24 H 7.413355 5.798605 2.742619 2.157044 1.086625 25 O 6.540990 4.360495 1.434492 2.432412 2.893104 26 H 7.148257 5.071071 1.956343 2.469836 2.788683 27 H 4.802086 2.861142 1.104319 2.138010 3.407251 28 O 5.750139 4.018522 2.423899 2.940746 3.041984 29 H 6.524764 4.571898 2.467259 3.098176 3.024863 30 H 4.768126 2.489021 2.149647 3.459329 4.234835 16 17 18 19 20 16 C 0.000000 17 C 1.396160 0.000000 18 C 2.414868 1.396169 0.000000 19 C 2.786449 2.417134 1.394335 0.000000 20 H 3.876569 3.404753 2.156388 1.090159 0.000000 21 H 3.403941 2.159418 1.089248 2.154289 2.480110 22 H 2.159063 1.089201 2.159576 3.405060 4.305108 23 H 1.089504 2.157731 3.402991 3.875950 4.966061 24 H 2.155653 3.405081 3.878549 3.401293 4.301293 25 O 4.252570 5.043115 4.794772 3.641271 3.951112 26 H 4.010871 4.775427 4.597117 3.576826 3.970401 27 H 4.550016 4.780611 3.978497 2.592365 2.341210 28 O 4.215569 5.071868 5.011569 4.076709 4.511197 29 H 4.294774 5.314136 5.356296 4.405375 4.897045 30 H 5.537693 6.126230 5.620135 4.343745 4.294771 21 22 23 24 25 21 H 0.000000 22 H 2.490402 0.000000 23 H 4.305353 2.486814 0.000000 24 H 4.967789 4.304225 2.480441 0.000000 25 O 5.735181 6.103685 4.917276 2.629141 0.000000 26 H 5.526663 5.791114 4.646358 2.611961 0.973383 27 H 4.654773 5.848115 5.512015 3.767569 2.086388 28 O 5.959967 6.048784 4.734957 2.696315 2.747136 29 H 6.366127 6.301831 4.718855 2.397019 2.243880 30 H 6.411459 7.190049 6.283026 4.101583 2.550050 26 27 28 29 30 26 H 0.000000 27 H 2.440196 0.000000 28 O 3.531551 3.367676 0.000000 29 H 3.001056 3.468985 0.977061 0.000000 30 H 3.489882 2.455789 2.078556 2.302122 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.459742 -1.766013 -0.214785 2 6 0 1.484868 -0.663412 -0.220207 3 6 0 2.498502 -0.645595 0.744661 4 6 0 3.402405 0.416270 0.803421 5 6 0 3.297314 1.471882 -0.103579 6 6 0 2.289503 1.456097 -1.069982 7 6 0 1.379122 0.400453 -1.122906 8 1 0 0.587844 0.387574 -1.867132 9 1 0 2.207154 2.276571 -1.782026 10 1 0 4.004964 2.298980 -0.063385 11 1 0 4.191853 0.417669 1.554004 12 1 0 2.597057 -1.479824 1.440148 13 6 0 -0.669861 -1.462544 0.795951 14 6 0 -1.376442 -0.169686 0.497996 15 6 0 -2.332060 -0.080464 -0.522167 16 6 0 -2.944156 1.141054 -0.805560 17 6 0 -2.604823 2.283795 -0.078745 18 6 0 -1.652063 2.199766 0.938347 19 6 0 -1.044995 0.978141 1.226914 20 1 0 -0.294037 0.916363 2.014754 21 1 0 -1.385106 3.086178 1.512343 22 1 0 -3.081475 3.236733 -0.304734 23 1 0 -3.685023 1.202757 -1.602006 24 1 0 -2.591961 -0.965666 -1.096297 25 8 0 -1.553718 -2.587740 0.693483 26 1 0 -2.391281 -2.333908 1.119551 27 1 0 -0.239124 -1.415380 1.811708 28 8 0 -0.090541 -1.878298 -1.520689 29 1 0 -0.808497 -2.533673 -1.422343 30 1 0 0.919360 -2.724536 0.086911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7588076 0.4699439 0.3593483 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1072.4092949436 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 -0.014960 -0.001423 -0.024544 Ang= -3.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.014492826 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1284362880 words. Actual scratch disk usage= 1269301888 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1049587345D+00 E2= -0.2899285063D+00 alpha-beta T2 = 0.5394418929D+00 E2= -0.1566555337D+01 beta-beta T2 = 0.1049587345D+00 E2= -0.2899285063D+00 ANorm= 0.1322633495D+01 E2 = -0.2146412350D+01 EUMP2 = -0.69016090517549D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=1.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.36D-04 Max=5.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=2.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.24D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.29D-05 Max=4.25D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.47D-06 Max=1.90D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.58D-06 Max=5.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.94D-07 Max=1.94D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-07 Max=4.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.70D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.03D-08 Max=5.05D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.28D-09 Max=1.64D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.53D-09 Max=7.98D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.59D-10 Max=1.96D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.17D-10 Max=7.57D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.69D-11 Max=1.41D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.97D-11 Max=7.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000037180 -0.002262176 0.003107189 2 6 0.001461757 -0.001388951 -0.001532624 3 6 0.000849978 0.000540785 -0.001353110 4 6 0.001618012 0.000510670 -0.000036955 5 6 0.000507236 -0.000000264 0.001912024 6 6 -0.000767136 -0.000086814 0.001104354 7 6 -0.001820226 -0.000690471 -0.000092680 8 1 0.000471646 0.000423544 -0.000018456 9 1 0.000658874 0.000058617 -0.001062544 10 1 -0.000394821 -0.000051799 -0.001118858 11 1 -0.001060297 -0.000217596 -0.000396433 12 1 -0.000295548 -0.000286055 0.000372753 13 6 0.000436001 0.000727070 -0.000804630 14 6 0.001998164 0.000408928 0.002532095 15 6 -0.000620110 -0.000034739 -0.001395968 16 6 -0.001607787 -0.000061594 -0.000253767 17 6 -0.000743858 -0.001141279 0.001202273 18 6 0.001150578 -0.001126849 0.001423422 19 6 0.000825235 -0.000121364 0.001184385 20 1 -0.000855978 -0.000244622 -0.000202953 21 1 -0.000726949 0.000551707 -0.000742362 22 1 0.000590225 0.000732297 -0.000792854 23 1 0.001258873 0.000288803 0.000018902 24 1 0.000362472 -0.000793524 0.000503072 25 8 -0.001739759 0.002767843 -0.001651911 26 1 -0.000031504 -0.000296076 -0.000033806 27 1 -0.001456949 0.001968077 0.000691968 28 8 0.000332711 0.001092045 -0.004357291 29 1 -0.000858830 0.000142602 0.000124594 30 1 0.000495169 -0.001408816 0.001670171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004357291 RMS 0.001158923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116180 RMS 0.000911831 Search for a local minimum. Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= 4.74D-04 DEPred=-5.18D-04 R=-9.15D-01 Trust test=-9.15D-01 RLast= 4.82D-01 DXMaxT set to 1.37D+00 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00465 0.00581 0.00731 0.01351 0.01580 Eigenvalues --- 0.01817 0.01935 0.02632 0.02826 0.02834 Eigenvalues --- 0.02840 0.02843 0.02848 0.02851 0.02853 Eigenvalues --- 0.02859 0.02861 0.02861 0.02862 0.02865 Eigenvalues --- 0.02866 0.02867 0.02869 0.05096 0.05553 Eigenvalues --- 0.05938 0.07404 0.07892 0.08180 0.15718 Eigenvalues --- 0.15962 0.15990 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16025 Eigenvalues --- 0.16699 0.17165 0.20066 0.21619 0.21998 Eigenvalues --- 0.21999 0.22003 0.22142 0.23439 0.23562 Eigenvalues --- 0.24926 0.25696 0.29700 0.30312 0.31160 Eigenvalues --- 0.31809 0.32181 0.33228 0.33238 0.33245 Eigenvalues --- 0.33255 0.33263 0.33291 0.33321 0.33351 Eigenvalues --- 0.33403 0.33929 0.37161 0.43810 0.46514 Eigenvalues --- 0.49843 0.50484 0.50498 0.50727 0.50856 Eigenvalues --- 0.56279 0.56328 0.56567 0.56681 0.56766 Eigenvalues --- 0.56904 0.56963 0.59236 0.59592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.30001728D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.34919 0.60189 0.04892 Iteration 1 RMS(Cart)= 0.08474027 RMS(Int)= 0.00108359 Iteration 2 RMS(Cart)= 0.00230685 RMS(Int)= 0.00002458 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00002452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84505 -0.00190 -0.00392 -0.00270 -0.00662 2.83843 R2 2.92125 -0.00412 -0.00979 0.00197 -0.00781 2.91344 R3 2.68634 0.00094 -0.00513 0.00169 -0.00345 2.68289 R4 2.08816 -0.00166 -0.00223 -0.00111 -0.00333 2.08482 R5 2.64477 0.00033 0.00168 -0.00143 0.00025 2.64502 R6 2.64417 0.00052 0.00125 -0.00076 0.00049 2.64466 R7 2.63754 0.00015 0.00210 -0.00145 0.00064 2.63818 R8 2.06089 -0.00052 -0.00176 0.00036 -0.00140 2.05949 R9 2.63751 0.00094 0.00301 -0.00110 0.00191 2.63942 R10 2.05850 -0.00114 -0.00273 -0.00024 -0.00297 2.05554 R11 2.63877 0.00082 0.00270 -0.00106 0.00164 2.64041 R12 2.05839 -0.00119 -0.00298 -0.00017 -0.00315 2.05525 R13 2.63614 0.00043 0.00161 -0.00103 0.00058 2.63672 R14 2.05882 -0.00123 -0.00302 -0.00013 -0.00315 2.05566 R15 2.05291 -0.00054 -0.00103 0.00001 -0.00102 2.05188 R16 2.84058 0.00231 0.00310 0.00045 0.00355 2.84413 R17 2.71080 0.00210 0.00477 -0.00034 0.00443 2.71523 R18 2.08686 -0.00172 -0.00450 -0.00037 -0.00487 2.08199 R19 2.64690 0.00066 0.00273 -0.00172 0.00101 2.64791 R20 2.64473 0.00157 0.00257 -0.00046 0.00212 2.64684 R21 2.63688 0.00034 0.00209 -0.00118 0.00092 2.63780 R22 2.05342 -0.00092 -0.00185 0.00045 -0.00140 2.05202 R23 2.63836 0.00066 0.00216 -0.00111 0.00105 2.63941 R24 2.05886 -0.00129 -0.00316 -0.00017 -0.00333 2.05553 R25 2.63838 0.00036 0.00238 -0.00109 0.00130 2.63967 R26 2.05829 -0.00122 -0.00306 -0.00018 -0.00324 2.05506 R27 2.63491 0.00071 0.00178 -0.00088 0.00091 2.63582 R28 2.05838 -0.00117 -0.00302 -0.00012 -0.00315 2.05523 R29 2.06010 -0.00091 -0.00231 -0.00024 -0.00255 2.05755 R30 1.83943 0.00030 0.00110 -0.00042 0.00067 1.84010 R31 1.84638 0.00006 0.00114 -0.00120 -0.00006 1.84632 A1 1.93493 -0.00200 -0.01244 0.00513 -0.00723 1.92770 A2 1.89454 0.00289 0.02193 -0.00131 0.02056 1.91510 A3 1.93162 -0.00035 -0.01072 -0.00245 -0.01304 1.91859 A4 1.91058 0.00058 0.00673 -0.00105 0.00560 1.91618 A5 1.87100 -0.00011 -0.00610 -0.00062 -0.00660 1.86440 A6 1.92123 -0.00109 -0.00017 0.00032 0.00014 1.92138 A7 2.09438 -0.00118 -0.00542 0.00035 -0.00507 2.08932 A8 2.10330 0.00042 0.00092 0.00025 0.00119 2.10449 A9 2.08268 0.00077 0.00398 0.00000 0.00400 2.08668 A10 2.10337 -0.00023 -0.00227 0.00012 -0.00214 2.10123 A11 2.08906 0.00009 0.00060 0.00011 0.00071 2.08976 A12 2.09047 0.00014 0.00173 -0.00021 0.00152 2.09199 A13 2.09357 -0.00009 -0.00032 0.00013 -0.00018 2.09339 A14 2.09362 -0.00015 -0.00022 -0.00061 -0.00083 2.09279 A15 2.09598 0.00024 0.00052 0.00048 0.00100 2.09698 A16 2.08925 0.00001 0.00077 -0.00016 0.00062 2.08988 A17 2.09601 0.00001 -0.00043 0.00025 -0.00018 2.09583 A18 2.09787 -0.00002 -0.00038 -0.00009 -0.00047 2.09740 A19 2.10113 0.00017 0.00019 0.00011 0.00031 2.10144 A20 2.09250 0.00013 0.00048 0.00026 0.00074 2.09323 A21 2.08952 -0.00030 -0.00069 -0.00035 -0.00105 2.08847 A22 2.09621 -0.00063 -0.00239 -0.00020 -0.00258 2.09363 A23 2.08059 0.00019 -0.00232 0.00117 -0.00115 2.07944 A24 2.10634 0.00045 0.00471 -0.00100 0.00371 2.11005 A25 1.96354 0.00171 0.00273 0.00110 0.00381 1.96735 A26 1.82301 -0.00250 -0.00798 0.00236 -0.00564 1.81737 A27 1.90156 -0.00158 -0.01572 -0.00303 -0.01876 1.88279 A28 1.95073 0.00192 0.01160 0.00188 0.01348 1.96421 A29 1.90597 -0.00091 0.00135 -0.00035 0.00104 1.90701 A30 1.91721 0.00129 0.00693 -0.00208 0.00492 1.92213 A31 2.11748 -0.00018 -0.00706 -0.00032 -0.00737 2.11011 A32 2.08385 0.00087 0.00707 0.00073 0.00780 2.09166 A33 2.08136 -0.00069 -0.00022 -0.00024 -0.00045 2.08092 A34 2.09782 0.00018 -0.00004 0.00017 0.00014 2.09795 A35 2.08991 0.00016 0.00149 -0.00157 -0.00008 2.08983 A36 2.09544 -0.00034 -0.00146 0.00139 -0.00007 2.09538 A37 2.09921 0.00033 0.00009 0.00014 0.00024 2.09945 A38 2.09017 -0.00028 -0.00078 -0.00004 -0.00082 2.08934 A39 2.09379 -0.00005 0.00070 -0.00011 0.00060 2.09438 A40 2.08959 -0.00003 -0.00005 0.00003 -0.00002 2.08957 A41 2.09638 0.00005 0.00037 -0.00013 0.00025 2.09663 A42 2.09721 -0.00001 -0.00033 0.00010 -0.00023 2.09698 A43 2.09509 -0.00024 0.00011 -0.00029 -0.00018 2.09491 A44 2.09689 0.00002 -0.00012 -0.00006 -0.00018 2.09671 A45 2.09119 0.00022 0.00002 0.00034 0.00037 2.09156 A46 2.10327 0.00045 0.00007 0.00019 0.00026 2.10352 A47 2.08640 -0.00026 -0.00055 0.00037 -0.00018 2.08622 A48 2.09339 -0.00018 0.00046 -0.00053 -0.00007 2.09332 A49 1.86958 -0.00007 0.00232 -0.00092 0.00140 1.87099 A50 1.81828 0.00162 0.00322 -0.00136 0.00186 1.82014 D1 1.44430 -0.00093 -0.02255 0.00850 -0.01412 1.43018 D2 -1.61618 -0.00106 -0.01586 -0.00013 -0.01604 -1.63222 D3 -2.73974 0.00040 -0.00799 0.00951 0.00154 -2.73821 D4 0.48296 0.00028 -0.00130 0.00088 -0.00038 0.48258 D5 -0.62950 0.00070 -0.00088 0.00756 0.00670 -0.62280 D6 2.59321 0.00058 0.00580 -0.00108 0.00478 2.59799 D7 1.02673 -0.00027 -0.08418 0.00025 -0.08390 0.94283 D8 -3.13729 0.00141 -0.07371 0.00466 -0.06900 3.07690 D9 -1.08939 0.00086 -0.07687 0.00207 -0.07478 -1.16417 D10 -1.06283 -0.00297 -0.10782 -0.00066 -0.10849 -1.17132 D11 1.05633 -0.00130 -0.09735 0.00375 -0.09359 0.96274 D12 3.10423 -0.00185 -0.10051 0.00116 -0.09937 3.00486 D13 3.13678 -0.00193 -0.10778 -0.00011 -0.10792 3.02886 D14 -1.02725 -0.00026 -0.09731 0.00431 -0.09301 -1.12026 D15 1.02065 -0.00081 -0.10047 0.00172 -0.09879 0.92186 D16 -3.03565 0.00038 0.06938 0.00225 0.07167 -2.96398 D17 -0.92145 0.00007 0.07218 0.00707 0.07919 -0.84226 D18 1.13089 -0.00035 0.06869 0.00588 0.07459 1.20548 D19 -3.06905 -0.00011 0.01659 -0.01032 0.00629 -3.06277 D20 0.09849 -0.00016 0.01365 -0.01142 0.00223 0.10072 D21 -0.00762 0.00000 0.00983 -0.00177 0.00806 0.00044 D22 -3.12326 -0.00005 0.00689 -0.00288 0.00400 -3.11925 D23 3.07740 0.00000 -0.01655 0.00962 -0.00690 3.07050 D24 -0.07406 -0.00011 -0.01661 0.00699 -0.00959 -0.08365 D25 0.01638 -0.00004 -0.00942 0.00103 -0.00840 0.00799 D26 -3.13508 -0.00015 -0.00948 -0.00161 -0.01109 3.13701 D27 0.00182 0.00004 -0.00261 0.00051 -0.00211 -0.00029 D28 -3.13462 0.00001 -0.00047 -0.00052 -0.00099 -3.13561 D29 3.11744 0.00009 0.00032 0.00162 0.00194 3.11938 D30 -0.01900 0.00006 0.00247 0.00059 0.00306 -0.01594 D31 -0.00471 -0.00005 -0.00504 0.00149 -0.00355 -0.00827 D32 -3.13554 0.00000 -0.00204 0.00155 -0.00050 -3.13604 D33 3.13171 -0.00002 -0.00719 0.00252 -0.00468 3.12704 D34 0.00089 0.00003 -0.00419 0.00257 -0.00162 -0.00073 D35 0.01356 0.00002 0.00545 -0.00223 0.00322 0.01678 D36 -3.13731 0.00003 0.00406 -0.00052 0.00356 -3.13375 D37 -3.13881 -0.00003 0.00245 -0.00229 0.00016 -3.13864 D38 -0.00649 -0.00002 0.00106 -0.00057 0.00050 -0.00599 D39 -0.01948 0.00003 0.00184 0.00097 0.00282 -0.01666 D40 3.13213 0.00015 0.00194 0.00364 0.00559 3.13772 D41 3.13137 0.00002 0.00322 -0.00075 0.00248 3.13385 D42 -0.00020 0.00013 0.00332 0.00192 0.00525 0.00505 D43 1.36130 0.00097 0.00623 0.03493 0.04116 1.40246 D44 -1.74641 0.00077 0.01251 0.02922 0.04174 -1.70467 D45 -0.68331 0.00173 0.00671 0.02994 0.03664 -0.64667 D46 2.49216 0.00152 0.01299 0.02424 0.03722 2.52938 D47 -2.80828 -0.00054 -0.01093 0.03157 0.02065 -2.78763 D48 0.36720 -0.00074 -0.00464 0.02586 0.02122 0.38842 D49 -2.87471 -0.00136 -0.00377 -0.00605 -0.00982 -2.88453 D50 -0.74710 0.00019 0.00085 -0.00219 -0.00130 -0.74840 D51 1.37138 0.00121 0.01552 -0.00281 0.01266 1.38404 D52 -3.10751 -0.00011 0.01191 -0.00696 0.00499 -3.10251 D53 0.02875 0.00003 0.01134 -0.00806 0.00331 0.03207 D54 0.00025 0.00012 0.00582 -0.00124 0.00458 0.00483 D55 3.13651 0.00026 0.00525 -0.00234 0.00290 3.13941 D56 3.10229 0.00010 -0.01061 0.00606 -0.00451 3.09777 D57 -0.02172 0.00007 -0.00926 0.00416 -0.00507 -0.02679 D58 -0.00613 -0.00011 -0.00428 0.00048 -0.00381 -0.00994 D59 -3.13014 -0.00014 -0.00293 -0.00142 -0.00436 -3.13450 D60 0.00474 -0.00006 -0.00270 0.00053 -0.00217 0.00257 D61 3.13939 0.00005 0.00113 -0.00068 0.00045 3.13984 D62 -3.13150 -0.00020 -0.00214 0.00164 -0.00048 -3.13198 D63 0.00315 -0.00009 0.00170 0.00043 0.00213 0.00528 D64 -0.00387 -0.00003 -0.00203 0.00095 -0.00108 -0.00494 D65 3.13749 0.00008 0.00190 0.00018 0.00208 3.13957 D66 -3.13850 -0.00013 -0.00587 0.00217 -0.00370 3.14099 D67 0.00285 -0.00002 -0.00194 0.00140 -0.00054 0.00231 D68 -0.00200 0.00004 0.00358 -0.00172 0.00186 -0.00014 D69 -3.13731 0.00003 -0.00059 0.00078 0.00020 -3.13711 D70 3.13984 -0.00007 -0.00035 -0.00094 -0.00130 3.13854 D71 0.00452 -0.00007 -0.00451 0.00155 -0.00296 0.00157 D72 0.00703 0.00003 -0.00041 0.00100 0.00060 0.00763 D73 3.13097 0.00006 -0.00178 0.00292 0.00116 3.13213 D74 -3.14082 0.00004 0.00374 -0.00149 0.00226 -3.13857 D75 -0.01688 0.00006 0.00237 0.00043 0.00281 -0.01407 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.340083 0.001800 NO RMS Displacement 0.084545 0.001200 NO Predicted change in Energy=-6.730165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406743 0.038830 0.162343 2 6 0 0.013481 0.206046 1.594666 3 6 0 1.358863 0.442635 1.899767 4 6 0 1.780954 0.506690 3.228953 5 6 0 0.857623 0.334425 4.262691 6 6 0 -0.487588 0.108390 3.960023 7 6 0 -0.909791 0.033955 2.632225 8 1 0 -1.952523 -0.144941 2.387911 9 1 0 -1.210614 -0.018912 4.762742 10 1 0 1.183043 0.389023 5.299017 11 1 0 2.827414 0.696517 3.457146 12 1 0 2.076552 0.597868 1.094435 13 6 0 -0.140220 -1.403596 -0.312306 14 6 0 -0.772217 -2.436009 0.582054 15 6 0 -2.133393 -2.749042 0.469764 16 6 0 -2.714953 -3.674866 1.337563 17 6 0 -1.946014 -4.293703 2.325791 18 6 0 -0.588001 -3.987154 2.439954 19 6 0 -0.004598 -3.066685 1.569388 20 1 0 1.052064 -2.822225 1.665360 21 1 0 0.017910 -4.468204 3.204348 22 1 0 -2.402221 -5.013197 3.001687 23 1 0 -3.772722 -3.910669 1.244282 24 1 0 -2.736746 -2.263523 -0.291406 25 8 0 -0.666873 -1.435983 -1.648751 26 1 0 -0.739569 -2.372039 -1.906984 27 1 0 0.950571 -1.557442 -0.330777 28 8 0 -1.787549 0.341123 0.029622 29 1 0 -2.011938 0.050914 -0.875928 30 1 0 0.190525 0.703394 -0.484778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502032 0.000000 3 C 2.509793 1.399683 0.000000 4 C 3.795920 2.425951 1.396066 0.000000 5 C 4.301030 2.801324 2.417925 1.396721 0.000000 6 C 3.799177 2.419818 2.786710 2.416482 1.397245 7 C 2.520596 1.399491 2.418740 2.796367 2.423315 8 H 2.715946 2.148860 3.398353 3.882116 3.411966 9 H 4.670462 3.403780 3.874515 3.402682 2.156966 10 H 5.388458 3.888904 3.404216 2.157894 1.087589 11 H 4.663480 3.409928 2.155581 1.087743 2.158724 12 H 2.710733 2.158707 1.089833 2.156817 3.404855 13 C 1.541725 2.500222 3.247935 4.458768 4.994698 14 C 2.536643 2.936521 3.816340 4.710014 4.886591 15 C 3.293639 3.821913 4.942424 5.790943 5.730641 16 C 4.527749 4.750993 5.819438 6.424636 6.115071 17 C 5.081408 4.962046 5.791079 6.144084 5.747306 18 C 4.629138 4.319631 4.868789 5.140924 4.907978 19 C 3.433034 3.272878 3.779352 4.325663 4.423218 20 H 3.545817 3.202199 3.287611 3.749371 4.092478 21 H 5.454125 4.943653 5.255133 5.278115 4.989033 22 H 6.129176 5.920796 6.717595 6.929629 6.388566 23 H 5.300845 5.604056 6.761219 7.368534 6.969341 24 H 3.306907 4.149673 5.375736 6.362124 6.356778 25 O 2.350065 3.698499 4.497198 5.792912 6.356382 26 H 3.194554 4.413067 5.178528 6.404527 6.923934 27 H 2.152568 2.774050 3.023629 4.197839 4.968677 28 O 1.419726 2.389837 3.661647 4.795555 4.991579 29 H 1.911754 3.198472 4.384087 5.607477 5.892382 30 H 1.103241 2.145411 2.668157 4.044744 4.808287 6 7 8 9 10 6 C 0.000000 7 C 1.395293 0.000000 8 H 2.163735 1.085810 0.000000 9 H 1.087810 2.152299 2.491211 0.000000 10 H 2.159321 3.408490 4.311778 2.486684 0.000000 11 H 3.404117 3.884093 4.969820 4.303730 2.488171 12 H 3.876338 3.406030 4.296311 4.964107 4.303543 13 C 4.545279 3.365866 3.487094 5.368352 6.037504 14 C 4.238591 3.212919 3.146940 4.848990 5.835545 15 C 4.801614 3.730752 3.239343 5.170569 6.645892 16 C 5.113851 4.323206 3.760971 5.230763 6.884960 17 C 4.916924 4.460525 4.149232 4.975277 6.368594 18 C 4.369688 4.038543 4.077650 4.640036 5.519217 19 C 4.003688 3.400436 3.605687 4.576123 5.221354 20 H 4.027966 3.597425 4.088701 4.751005 4.851055 21 H 4.666024 4.632212 4.820765 4.871762 5.416440 22 H 5.551116 5.276134 4.927360 5.428087 6.878650 23 H 5.858344 5.067822 4.336095 5.838641 7.712836 24 H 5.362773 4.142920 3.504587 5.736877 7.324860 25 O 5.820273 4.532823 4.428806 6.588701 7.417838 26 H 6.374778 5.140253 4.987719 7.088323 7.952757 27 H 4.822267 3.843549 4.220708 5.742972 5.961321 28 O 4.146338 2.763758 2.413504 4.781726 6.049235 29 H 5.070834 3.677248 3.270249 5.695752 6.960759 30 H 4.535430 3.372619 3.683025 5.479178 5.876752 11 12 13 14 15 11 H 0.000000 12 H 2.481115 0.000000 13 C 5.236993 3.301342 0.000000 14 C 5.571015 4.193140 1.505050 0.000000 15 C 6.738392 5.414393 2.528754 1.401214 0.000000 16 C 7.370173 6.424476 3.809197 2.424827 1.395864 17 C 6.997705 6.451724 4.309660 2.805254 2.421967 18 C 5.885279 5.471078 3.801344 2.427299 2.793350 19 C 5.074013 4.240957 2.514962 1.400650 2.416989 20 H 4.329424 3.615601 2.710206 2.156552 3.403225 21 H 5.884858 5.861299 4.667299 3.410358 3.880924 22 H 7.756117 7.428396 5.397075 3.892742 3.407243 23 H 8.347738 7.386702 4.680112 3.408255 2.153289 24 H 7.333032 5.768531 2.735299 2.156864 1.085884 25 O 6.544294 4.380411 1.436836 2.446965 2.891870 26 H 7.135355 5.075372 1.959617 2.490074 2.780972 27 H 4.790744 2.818585 1.101742 2.138489 3.401707 28 O 5.759524 4.016345 2.423767 3.008079 3.140454 29 H 6.527760 4.571349 2.436512 3.138057 3.108921 30 H 4.742573 2.462143 2.139753 3.452659 4.269785 16 17 18 19 20 16 C 0.000000 17 C 1.396718 0.000000 18 C 2.415929 1.396855 0.000000 19 C 2.787409 2.418018 1.394814 0.000000 20 H 3.876192 3.404392 2.155659 1.088810 0.000000 21 H 3.403353 2.158544 1.087583 2.153568 2.479355 22 H 2.158296 1.087489 2.158635 3.404260 4.303279 23 H 1.087741 2.157138 3.402636 3.875147 4.963928 24 H 2.155436 3.405379 3.879218 3.401802 4.300717 25 O 4.257382 5.059619 4.819979 3.667999 3.982430 26 H 4.015792 4.802570 4.639767 3.620481 4.021724 27 H 4.550045 4.789017 3.993451 2.607833 2.365279 28 O 4.324228 5.174854 5.097312 4.142819 4.554758 29 H 4.390353 5.397318 5.415593 4.441667 4.909295 30 H 5.561645 6.118421 5.582240 4.297810 4.218452 21 22 23 24 25 21 H 0.000000 22 H 2.489001 0.000000 23 H 4.303673 2.486427 0.000000 24 H 4.966794 4.303148 2.478845 0.000000 25 O 5.763320 6.118371 4.913248 2.609901 0.000000 26 H 5.576145 5.816801 4.636580 2.571106 0.973740 27 H 4.673275 5.855662 5.507085 3.754518 2.089960 28 O 6.038890 6.154652 4.847065 2.790736 2.689044 29 H 6.418049 6.390105 4.825949 2.494720 2.148794 30 H 6.354909 7.180334 6.323493 4.172398 2.582034 26 27 28 29 30 26 H 0.000000 27 H 2.450423 0.000000 28 O 3.494274 3.351378 0.000000 29 H 2.924500 3.414741 0.977032 0.000000 30 H 3.513692 2.390139 2.075724 2.330144 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.420567 -1.814908 -0.168384 2 6 0 1.437703 -0.710276 -0.204753 3 6 0 2.419669 -0.638474 0.790084 4 6 0 3.313364 0.433505 0.824277 5 6 0 3.229908 1.441714 -0.138730 6 6 0 2.256846 1.366364 -1.138612 7 6 0 1.356239 0.301072 -1.168659 8 1 0 0.594639 0.236407 -1.939871 9 1 0 2.193746 2.146101 -1.894495 10 1 0 3.928257 2.275200 -0.117305 11 1 0 4.076976 0.478556 1.597614 12 1 0 2.499125 -1.435001 1.529656 13 6 0 -0.721707 -1.463458 0.805582 14 6 0 -1.351933 -0.130065 0.505489 15 6 0 -2.304411 0.002609 -0.513620 16 6 0 -2.845257 1.254684 -0.810656 17 6 0 -2.439364 2.384666 -0.097063 18 6 0 -1.492247 2.257160 0.921718 19 6 0 -0.955703 1.005501 1.223341 20 1 0 -0.211020 0.909186 2.011807 21 1 0 -1.174518 3.131958 1.484402 22 1 0 -2.861056 3.359161 -0.331939 23 1 0 -3.582917 1.348734 -1.604503 24 1 0 -2.616087 -0.871947 -1.076783 25 8 0 -1.647526 -2.553648 0.668311 26 1 0 -2.486066 -2.272309 1.075579 27 1 0 -0.303928 -1.446866 1.824905 28 8 0 -0.105382 -2.025100 -1.470236 29 1 0 -0.861802 -2.627462 -1.330316 30 1 0 0.885873 -2.742291 0.206570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7373853 0.4908447 0.3671433 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.7199972616 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.009874 0.000117 0.013205 Ang= 1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.014564115 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1297240232 words. Actual scratch disk usage= 1282078888 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050627623D+00 E2= -0.2901148922D+00 alpha-beta T2 = 0.5395631963D+00 E2= -0.1566816409D+01 beta-beta T2 = 0.1050627623D+00 E2= -0.2901148922D+00 ANorm= 0.1322757998D+01 E2 = -0.2147046194D+01 EUMP2 = -0.69016161030827D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.27D-05 Max=9.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-05 Max=4.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.30D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.58D-06 Max=5.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.07D-07 Max=1.94D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.95D-08 Max=1.63D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.08D-08 Max=6.70D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.56D-09 Max=2.26D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.64D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.55D-10 Max=2.31D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.50D-10 Max=8.79D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.04D-10 Max=1.42D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.08D-11 Max=6.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000261034 -0.000035137 0.000628959 2 6 -0.000001651 0.000093556 -0.000115821 3 6 -0.000022239 0.000066206 0.000008521 4 6 0.000103851 -0.000001253 0.000029088 5 6 0.000036327 -0.000015120 0.000098992 6 6 0.000038346 0.000060935 0.000021510 7 6 -0.000110941 0.000007890 0.000063894 8 1 0.000121190 0.000040489 -0.000004202 9 1 0.000031201 -0.000033703 -0.000044687 10 1 -0.000017666 0.000041053 -0.000041251 11 1 -0.000025399 -0.000007763 -0.000006574 12 1 0.000000641 -0.000080573 0.000012562 13 6 0.000015946 -0.000032557 -0.000380124 14 6 -0.000143952 -0.000181602 -0.000128316 15 6 0.000231609 -0.000155584 -0.000085215 16 6 -0.000117255 -0.000026847 0.000081701 17 6 -0.000148727 -0.000053664 -0.000049754 18 6 0.000101620 0.000049883 -0.000010095 19 6 0.000013174 0.000075042 0.000248166 20 1 0.000007615 0.000017677 0.000016819 21 1 -0.000031602 0.000038807 -0.000027620 22 1 0.000017581 0.000010878 -0.000053571 23 1 0.000048243 -0.000001162 0.000005544 24 1 -0.000018686 0.000118521 0.000047677 25 8 -0.000213945 0.000305641 0.000290843 26 1 0.000087237 -0.000088675 -0.000046358 27 1 -0.000029911 0.000099965 -0.000094877 28 8 -0.000127483 -0.000170800 -0.000431761 29 1 -0.000265599 -0.000008303 -0.000091262 30 1 0.000159440 -0.000133800 0.000057214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628959 RMS 0.000135139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000490968 RMS 0.000116608 Search for a local minimum. Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -7.05D-04 DEPred=-6.73D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.3040D+00 9.7332D-01 Trust test= 1.05D+00 RLast= 3.24D-01 DXMaxT set to 1.37D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00454 0.00587 0.00676 0.01343 0.01581 Eigenvalues --- 0.01806 0.01949 0.02589 0.02821 0.02835 Eigenvalues --- 0.02840 0.02843 0.02849 0.02852 0.02855 Eigenvalues --- 0.02860 0.02860 0.02861 0.02863 0.02865 Eigenvalues --- 0.02866 0.02869 0.02870 0.05201 0.05614 Eigenvalues --- 0.05902 0.07170 0.07845 0.08090 0.15684 Eigenvalues --- 0.15966 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16022 Eigenvalues --- 0.16671 0.17054 0.20125 0.21586 0.21998 Eigenvalues --- 0.21999 0.22030 0.22142 0.23441 0.23586 Eigenvalues --- 0.24965 0.25732 0.29454 0.30297 0.31207 Eigenvalues --- 0.31813 0.32200 0.33228 0.33237 0.33242 Eigenvalues --- 0.33246 0.33255 0.33292 0.33321 0.33350 Eigenvalues --- 0.33404 0.33892 0.36149 0.43785 0.46506 Eigenvalues --- 0.49913 0.50475 0.50512 0.50728 0.50852 Eigenvalues --- 0.56277 0.56317 0.56568 0.56682 0.56771 Eigenvalues --- 0.56906 0.56994 0.59252 0.59595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.47751816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16346 -0.08268 -0.05353 -0.02725 Iteration 1 RMS(Cart)= 0.01158459 RMS(Int)= 0.00003518 Iteration 2 RMS(Cart)= 0.00005898 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83843 0.00008 -0.00051 0.00017 -0.00034 2.83809 R2 2.91344 -0.00014 -0.00028 -0.00125 -0.00153 2.91191 R3 2.68289 0.00039 0.00025 0.00076 0.00101 2.68390 R4 2.08482 -0.00003 -0.00025 0.00023 -0.00003 2.08480 R5 2.64502 0.00007 -0.00013 0.00003 -0.00009 2.64492 R6 2.64466 0.00001 -0.00004 -0.00008 -0.00013 2.64453 R7 2.63818 0.00004 -0.00013 0.00001 -0.00011 2.63807 R8 2.05949 -0.00002 -0.00001 -0.00006 -0.00007 2.05942 R9 2.63942 -0.00002 -0.00005 -0.00013 -0.00018 2.63924 R10 2.05554 -0.00003 -0.00012 0.00005 -0.00007 2.05546 R11 2.64041 0.00002 -0.00005 -0.00008 -0.00013 2.64028 R12 2.05525 -0.00004 -0.00012 0.00001 -0.00011 2.05514 R13 2.63672 0.00007 -0.00007 0.00003 -0.00004 2.63668 R14 2.05566 -0.00005 -0.00012 0.00000 -0.00012 2.05554 R15 2.05188 -0.00012 -0.00004 -0.00018 -0.00022 2.05166 R16 2.84413 0.00012 0.00023 -0.00041 -0.00018 2.84396 R17 2.71523 -0.00019 0.00006 -0.00077 -0.00070 2.71452 R18 2.08199 -0.00004 -0.00016 0.00015 -0.00001 2.08198 R19 2.64791 -0.00011 -0.00016 -0.00035 -0.00051 2.64740 R20 2.64684 0.00009 0.00004 -0.00003 0.00002 2.64686 R21 2.63780 0.00003 -0.00008 -0.00003 -0.00011 2.63769 R22 2.05202 0.00003 -0.00001 0.00027 0.00026 2.05228 R23 2.63941 -0.00009 -0.00006 -0.00030 -0.00036 2.63906 R24 2.05553 -0.00005 -0.00013 0.00001 -0.00012 2.05542 R25 2.63967 0.00013 -0.00007 0.00020 0.00013 2.63981 R26 2.05506 -0.00005 -0.00012 0.00000 -0.00012 2.05493 R27 2.63582 -0.00002 -0.00004 -0.00019 -0.00023 2.63559 R28 2.05523 -0.00005 -0.00011 -0.00004 -0.00015 2.05508 R29 2.05755 0.00001 -0.00010 0.00019 0.00008 2.05764 R30 1.84010 0.00009 -0.00004 0.00014 0.00010 1.84021 R31 1.84632 0.00015 -0.00014 0.00020 0.00006 1.84639 A1 1.92770 0.00049 0.00087 0.00147 0.00233 1.93002 A2 1.91510 0.00024 0.00040 0.00183 0.00223 1.91733 A3 1.91859 -0.00026 -0.00062 -0.00085 -0.00149 1.91710 A4 1.91618 -0.00044 -0.00015 -0.00149 -0.00164 1.91454 A5 1.86440 -0.00019 -0.00042 -0.00216 -0.00260 1.86180 A6 1.92138 0.00015 -0.00006 0.00110 0.00104 1.92242 A7 2.08932 -0.00020 -0.00006 -0.00030 -0.00036 2.08896 A8 2.10449 0.00030 0.00006 0.00075 0.00081 2.10530 A9 2.08668 -0.00009 0.00010 -0.00038 -0.00028 2.08640 A10 2.10123 0.00011 -0.00002 0.00042 0.00039 2.10162 A11 2.08976 -0.00005 0.00003 -0.00023 -0.00020 2.08956 A12 2.09199 -0.00005 0.00000 -0.00017 -0.00017 2.09182 A13 2.09339 -0.00004 0.00001 -0.00014 -0.00014 2.09326 A14 2.09279 0.00002 -0.00010 0.00011 0.00001 2.09280 A15 2.09698 0.00002 0.00009 0.00003 0.00013 2.09711 A16 2.08988 -0.00004 -0.00001 -0.00018 -0.00018 2.08969 A17 2.09583 0.00002 0.00002 0.00007 0.00009 2.09592 A18 2.09740 0.00002 -0.00002 0.00010 0.00009 2.09749 A19 2.10144 0.00007 0.00003 0.00027 0.00031 2.10175 A20 2.09323 -0.00003 0.00006 -0.00012 -0.00006 2.09318 A21 2.08847 -0.00005 -0.00009 -0.00016 -0.00025 2.08822 A22 2.09363 -0.00001 -0.00009 0.00001 -0.00009 2.09354 A23 2.07944 -0.00003 0.00017 -0.00031 -0.00013 2.07930 A24 2.11005 0.00004 -0.00008 0.00030 0.00021 2.11027 A25 1.96735 0.00028 0.00048 -0.00146 -0.00098 1.96637 A26 1.81737 -0.00026 -0.00019 -0.00145 -0.00165 1.81572 A27 1.88279 -0.00013 -0.00094 0.00114 0.00020 1.88299 A28 1.96421 -0.00004 0.00079 -0.00115 -0.00037 1.96384 A29 1.90701 0.00004 -0.00022 0.00253 0.00231 1.90932 A30 1.92213 0.00011 0.00004 0.00030 0.00033 1.92246 A31 2.11011 -0.00016 -0.00012 -0.00090 -0.00103 2.10908 A32 2.09166 0.00017 0.00022 0.00057 0.00078 2.09244 A33 2.08092 0.00000 -0.00006 0.00025 0.00019 2.08111 A34 2.09795 0.00010 0.00002 0.00032 0.00034 2.09830 A35 2.08983 -0.00008 -0.00018 -0.00046 -0.00064 2.08919 A36 2.09538 -0.00002 0.00016 0.00013 0.00028 2.09566 A37 2.09945 -0.00006 0.00004 -0.00042 -0.00038 2.09907 A38 2.08934 0.00004 -0.00004 0.00029 0.00025 2.08960 A39 2.09438 0.00002 0.00000 0.00012 0.00012 2.09451 A40 2.08957 0.00000 0.00000 0.00007 0.00006 2.08963 A41 2.09663 -0.00001 -0.00001 -0.00013 -0.00014 2.09649 A42 2.09698 0.00001 0.00001 0.00007 0.00008 2.09706 A43 2.09491 0.00004 -0.00006 0.00036 0.00030 2.09521 A44 2.09671 -0.00002 0.00000 -0.00008 -0.00008 2.09662 A45 2.09156 -0.00002 0.00006 -0.00028 -0.00022 2.09134 A46 2.10352 -0.00007 0.00006 -0.00056 -0.00050 2.10302 A47 2.08622 0.00004 0.00002 0.00027 0.00029 2.08651 A48 2.09332 0.00003 -0.00008 0.00030 0.00022 2.09354 A49 1.87099 -0.00003 -0.00004 0.00001 -0.00003 1.87095 A50 1.82014 0.00044 -0.00007 0.00201 0.00195 1.82209 D1 1.43018 -0.00004 0.00118 -0.00786 -0.00667 1.42351 D2 -1.63222 -0.00007 -0.00021 -0.00889 -0.00909 -1.64131 D3 -2.73821 -0.00012 0.00183 -0.00758 -0.00575 -2.74395 D4 0.48258 -0.00014 0.00043 -0.00861 -0.00817 0.47441 D5 -0.62280 0.00005 0.00162 -0.00558 -0.00397 -0.62677 D6 2.59799 0.00003 0.00022 -0.00661 -0.00640 2.59159 D7 0.94283 0.00022 -0.00354 0.00606 0.00251 0.94534 D8 3.07690 0.00015 -0.00244 0.00288 0.00044 3.07734 D9 -1.16417 0.00009 -0.00292 0.00302 0.00010 -1.16407 D10 -1.17132 -0.00011 -0.00451 0.00380 -0.00070 -1.17202 D11 0.96274 -0.00017 -0.00340 0.00063 -0.00277 0.95997 D12 3.00486 -0.00024 -0.00389 0.00077 -0.00311 3.00175 D13 3.02886 0.00007 -0.00410 0.00456 0.00046 3.02932 D14 -1.12026 0.00000 -0.00300 0.00138 -0.00162 -1.12188 D15 0.92186 -0.00006 -0.00348 0.00153 -0.00196 0.91991 D16 -2.96398 -0.00016 0.00017 -0.00031 -0.00015 -2.96413 D17 -0.84226 0.00032 0.00138 0.00173 0.00312 -0.83914 D18 1.20548 -0.00009 0.00073 -0.00113 -0.00041 1.20507 D19 -3.06277 -0.00005 -0.00147 -0.00152 -0.00299 -3.06575 D20 0.10072 -0.00007 -0.00168 -0.00249 -0.00417 0.09655 D21 0.00044 -0.00001 -0.00008 -0.00045 -0.00054 -0.00009 D22 -3.11925 -0.00003 -0.00029 -0.00143 -0.00172 -3.12097 D23 3.07050 0.00003 0.00139 0.00190 0.00329 3.07379 D24 -0.08365 0.00001 0.00098 0.00137 0.00234 -0.08131 D25 0.00799 0.00001 0.00000 0.00087 0.00087 0.00885 D26 3.13701 -0.00001 -0.00042 0.00034 -0.00008 3.13694 D27 -0.00029 -0.00001 0.00003 -0.00045 -0.00042 -0.00071 D28 -3.13561 0.00000 -0.00012 -0.00008 -0.00020 -3.13581 D29 3.11938 0.00001 0.00024 0.00053 0.00077 3.12015 D30 -0.01594 0.00002 0.00009 0.00089 0.00098 -0.01496 D31 -0.00827 0.00002 0.00011 0.00093 0.00104 -0.00723 D32 -3.13604 0.00002 0.00020 0.00095 0.00116 -3.13488 D33 3.12704 0.00001 0.00026 0.00056 0.00082 3.12786 D34 -0.00073 0.00002 0.00035 0.00058 0.00094 0.00020 D35 0.01678 -0.00001 -0.00020 -0.00051 -0.00071 0.01607 D36 -3.13375 -0.00002 0.00003 -0.00096 -0.00093 -3.13468 D37 -3.13864 -0.00001 -0.00029 -0.00053 -0.00082 -3.13947 D38 -0.00599 -0.00002 -0.00006 -0.00098 -0.00104 -0.00703 D39 -0.01666 -0.00001 0.00015 -0.00039 -0.00025 -0.01691 D40 3.13772 0.00001 0.00056 0.00015 0.00071 3.13843 D41 3.13385 0.00000 -0.00008 0.00005 -0.00003 3.13382 D42 0.00505 0.00002 0.00034 0.00059 0.00093 0.00597 D43 1.40246 0.00001 0.00621 0.00649 0.01270 1.41516 D44 -1.70467 0.00004 0.00517 0.00911 0.01428 -1.69039 D45 -0.64667 0.00019 0.00559 0.01014 0.01573 -0.63094 D46 2.52938 0.00021 0.00455 0.01276 0.01731 2.54669 D47 -2.78763 0.00005 0.00518 0.00872 0.01390 -2.77373 D48 0.38842 0.00008 0.00414 0.01134 0.01548 0.40390 D49 -2.88453 -0.00018 -0.00100 -0.00309 -0.00409 -2.88863 D50 -0.74840 -0.00004 -0.00010 -0.00647 -0.00656 -0.75496 D51 1.38404 0.00005 0.00017 -0.00379 -0.00361 1.38044 D52 -3.10251 -0.00002 -0.00096 0.00000 -0.00097 -3.10348 D53 0.03207 -0.00006 -0.00095 -0.00168 -0.00263 0.02943 D54 0.00483 -0.00004 0.00007 -0.00260 -0.00253 0.00230 D55 3.13941 -0.00008 0.00008 -0.00427 -0.00419 3.13522 D56 3.09777 0.00002 0.00086 0.00027 0.00112 3.09889 D57 -0.02679 0.00001 0.00068 -0.00030 0.00037 -0.02642 D58 -0.00994 0.00005 -0.00017 0.00286 0.00270 -0.00724 D59 -3.13450 0.00004 -0.00035 0.00230 0.00195 -3.13255 D60 0.00257 0.00000 -0.00001 0.00021 0.00020 0.00278 D61 3.13984 0.00001 -0.00007 0.00044 0.00037 3.14021 D62 -3.13198 0.00004 -0.00002 0.00190 0.00188 -3.13011 D63 0.00528 0.00005 -0.00007 0.00212 0.00204 0.00732 D64 -0.00494 0.00004 0.00004 0.00194 0.00198 -0.00296 D65 3.13957 0.00002 0.00008 0.00064 0.00071 3.14028 D66 3.14099 0.00003 0.00010 0.00172 0.00181 -3.14038 D67 0.00231 0.00001 0.00013 0.00041 0.00055 0.00286 D68 -0.00014 -0.00004 -0.00013 -0.00169 -0.00181 -0.00195 D69 -3.13711 -0.00003 0.00017 -0.00164 -0.00148 -3.13859 D70 3.13854 -0.00001 -0.00017 -0.00038 -0.00055 3.13799 D71 0.00157 -0.00001 0.00013 -0.00033 -0.00021 0.00136 D72 0.00763 -0.00001 0.00019 -0.00073 -0.00054 0.00710 D73 3.13213 0.00000 0.00038 -0.00016 0.00021 3.13234 D74 -3.13857 -0.00001 -0.00010 -0.00077 -0.00087 -3.13944 D75 -0.01407 0.00000 0.00008 -0.00021 -0.00012 -0.01420 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.043387 0.001800 NO RMS Displacement 0.011590 0.001200 NO Predicted change in Energy=-1.131743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409614 0.037187 0.167386 2 6 0 0.014431 0.204447 1.598388 3 6 0 1.361532 0.435746 1.899705 4 6 0 1.787188 0.503422 3.227510 5 6 0 0.865421 0.340568 4.264037 6 6 0 -0.481331 0.119083 3.965198 7 6 0 -0.907060 0.040641 2.638778 8 1 0 -1.951094 -0.134108 2.397556 9 1 0 -1.203079 -0.001762 4.769976 10 1 0 1.193219 0.399037 5.299341 11 1 0 2.835114 0.688924 3.452326 12 1 0 2.078304 0.582956 1.092099 13 6 0 -0.142844 -1.402799 -0.311884 14 6 0 -0.773536 -2.437320 0.580803 15 6 0 -2.131267 -2.760118 0.458282 16 6 0 -2.713573 -3.688382 1.322877 17 6 0 -1.948310 -4.299701 2.318345 18 6 0 -0.593993 -3.981394 2.444459 19 6 0 -0.009874 -3.058372 1.577277 20 1 0 1.043842 -2.804954 1.682471 21 1 0 0.008681 -4.455620 3.215533 22 1 0 -2.404716 -5.021630 2.991399 23 1 0 -3.768740 -3.932014 1.221323 24 1 0 -2.731830 -2.278677 -0.307865 25 8 0 -0.674196 -1.429874 -1.646186 26 1 0 -0.743617 -2.364809 -1.909537 27 1 0 0.948056 -1.555241 -0.334650 28 8 0 -1.791539 0.337254 0.035556 29 1 0 -2.017864 0.047192 -0.869594 30 1 0 0.187014 0.701941 -0.480108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501851 0.000000 3 C 2.509330 1.399633 0.000000 4 C 3.795744 2.426127 1.396005 0.000000 5 C 4.301198 2.801499 2.417696 1.396626 0.000000 6 C 3.799372 2.419681 2.786159 2.416212 1.397176 7 C 2.520961 1.399425 2.418439 2.796381 2.423451 8 H 2.716461 2.148622 3.397952 3.882012 3.412012 9 H 4.670646 3.403501 3.873899 3.402368 2.156816 10 H 5.388596 3.889017 3.403998 2.157818 1.087531 11 H 4.663030 3.409994 2.155499 1.087705 2.158685 12 H 2.709740 2.158511 1.089798 2.156630 3.404560 13 C 1.540918 2.501423 3.245693 4.459374 4.999498 14 C 2.535062 2.938589 3.814778 4.712784 4.895820 15 C 3.297518 3.833081 4.948828 5.802897 5.751362 16 C 4.530259 4.761515 5.826460 6.438609 6.139385 17 C 5.079647 4.965686 5.792648 6.152277 5.764971 18 C 4.622559 4.313616 4.861272 5.137778 4.911223 19 C 3.424919 3.262978 3.767436 4.317300 4.420138 20 H 3.533523 3.181706 3.263473 3.726267 4.073160 21 H 5.445318 4.932688 5.242811 5.268332 4.983652 22 H 6.127571 5.924917 6.720073 6.939309 6.408321 23 H 5.305570 5.618262 6.771796 7.386895 6.999180 24 H 3.313877 4.164332 5.384893 6.376557 6.379887 25 O 2.347619 3.697631 4.494226 5.792147 6.358901 26 H 3.192923 4.413758 5.175431 6.404763 6.929725 27 H 2.152007 2.775751 3.021148 4.198955 4.974821 28 O 1.420259 2.391989 3.664233 4.798278 4.993946 29 H 1.913608 3.200920 4.386377 5.610065 5.895216 30 H 1.103227 2.144163 2.667183 4.043069 4.806011 6 7 8 9 10 6 C 0.000000 7 C 1.395274 0.000000 8 H 2.163749 1.085694 0.000000 9 H 1.087745 2.152075 2.491067 0.000000 10 H 2.159266 3.408550 4.311763 2.486586 0.000000 11 H 3.403905 3.884070 4.969679 4.303516 2.488236 12 H 3.875772 3.405689 4.295863 4.963481 4.303264 13 C 4.552377 3.372529 3.495770 5.377016 6.042973 14 C 4.251436 3.223876 3.161015 4.864732 5.846165 15 C 4.828100 3.754663 3.269430 5.201996 6.668457 16 C 5.144079 4.347492 3.790669 5.268325 6.912472 17 C 4.938603 4.474980 4.166347 5.003813 6.390123 18 C 4.374843 4.038877 4.079893 4.649353 5.525636 19 C 4.002582 3.396411 3.604513 4.578202 5.220620 20 H 4.010859 3.580217 4.076077 4.737006 4.834214 21 H 4.661547 4.624671 4.815108 4.870473 5.414156 22 H 5.574462 5.290926 4.944320 5.459519 6.903287 23 H 5.894684 5.097095 4.371665 5.884083 7.746565 24 H 5.391945 4.170339 3.539496 5.771126 7.349621 25 O 5.824440 4.536249 4.434110 6.594418 7.421085 26 H 6.383654 5.147822 4.998508 7.100070 7.959781 27 H 4.830652 3.850918 4.229614 5.753076 5.968346 28 O 4.148051 2.765330 2.413853 4.782880 6.051448 29 H 5.073590 3.680028 3.272858 5.698335 6.963519 30 H 4.532897 3.370722 3.681227 5.476398 5.874200 11 12 13 14 15 11 H 0.000000 12 H 2.480859 0.000000 13 C 5.235725 3.293614 0.000000 14 C 5.571482 4.185270 1.504957 0.000000 15 C 6.747232 5.412796 2.527706 1.400944 0.000000 16 C 7.381279 6.423368 3.808540 2.424783 1.395807 17 C 7.003816 6.446521 4.309275 2.804926 2.421492 18 C 5.881024 5.459243 3.801331 2.426853 2.792781 19 C 5.064780 4.225536 2.515458 1.400659 2.416902 20 H 4.306766 3.591182 2.711405 2.156778 3.403229 21 H 5.874617 5.846328 4.667477 3.409868 3.880275 22 H 7.763937 7.424028 5.396637 3.892349 3.406743 23 H 8.363094 7.388475 4.679185 3.408170 2.153343 24 H 7.344152 5.769422 2.733135 2.156342 1.086022 25 O 6.542124 4.373322 1.436464 2.446282 2.884682 26 H 7.133175 5.065805 1.959308 2.491576 2.772798 27 H 4.789410 2.808017 1.101735 2.140093 3.400397 28 O 5.762283 4.018997 2.422126 3.005310 3.144492 29 H 6.530100 4.573169 2.434997 3.134454 3.107588 30 H 4.740954 2.462310 2.137063 3.450094 4.270931 16 17 18 19 20 16 C 0.000000 17 C 1.396530 0.000000 18 C 2.415869 1.396925 0.000000 19 C 2.787762 2.418184 1.394693 0.000000 20 H 3.876586 3.404641 2.155723 1.088854 0.000000 21 H 3.403155 2.158488 1.087502 2.153260 2.479220 22 H 2.157988 1.087424 2.158693 3.404320 4.303429 23 H 1.087680 2.156992 3.402575 3.875439 4.964259 24 H 2.155672 3.405205 3.878773 3.401578 4.300478 25 O 4.251500 5.057349 4.821832 3.672062 3.990296 26 H 4.010121 4.803133 4.646829 3.630053 4.036244 27 H 4.550298 4.791595 3.998447 2.613904 2.374813 28 O 4.325862 5.170789 5.087991 4.132979 4.541496 29 H 4.386963 5.391036 5.407389 4.434380 4.901206 30 H 5.562292 6.116156 5.576441 4.290868 4.208232 21 22 23 24 25 21 H 0.000000 22 H 2.488994 0.000000 23 H 4.303481 2.486161 0.000000 24 H 4.966268 4.303016 2.479339 0.000000 25 O 5.766955 6.115768 4.905050 2.597196 0.000000 26 H 5.586035 5.816969 4.627071 2.554557 0.973795 27 H 4.679574 5.858288 5.506202 3.750418 2.089867 28 O 6.026996 6.150662 4.852012 2.800925 2.683180 29 H 6.408623 6.383564 4.824062 2.496989 2.142490 30 H 6.347440 7.178280 6.325851 4.175332 2.577994 26 27 28 29 30 26 H 0.000000 27 H 2.448965 0.000000 28 O 3.490369 3.350220 0.000000 29 H 2.919406 3.413303 0.977065 0.000000 30 H 3.509173 2.386465 2.076915 2.332784 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.416394 -1.811248 -0.168893 2 6 0 1.437166 -0.710176 -0.203869 3 6 0 2.415183 -0.639607 0.794868 4 6 0 3.314926 0.427231 0.828805 5 6 0 3.241892 1.431585 -0.138925 6 6 0 2.272343 1.357865 -1.142240 7 6 0 1.365443 0.297938 -1.171832 8 1 0 0.607011 0.234337 -1.946084 9 1 0 2.216689 2.134956 -1.901333 10 1 0 3.945535 2.260557 -0.118520 11 1 0 4.075145 0.471062 1.605496 12 1 0 2.486088 -1.432907 1.538713 13 6 0 -0.724775 -1.461232 0.805606 14 6 0 -1.354022 -0.127240 0.506594 15 6 0 -2.317228 0.002511 -0.502388 16 6 0 -2.859259 1.253973 -0.799577 17 6 0 -2.443311 2.386320 -0.095963 18 6 0 -1.483307 2.262152 0.911198 19 6 0 -0.945420 1.011214 1.212861 20 1 0 -0.190917 0.917514 1.992315 21 1 0 -1.156736 3.139179 1.465126 22 1 0 -2.866297 3.360309 -0.330311 23 1 0 -3.605644 1.345602 -1.585427 24 1 0 -2.635160 -0.874292 -1.058785 25 8 0 -1.650483 -2.550413 0.663554 26 1 0 -2.488168 -2.271785 1.074561 27 1 0 -0.307245 -1.448545 1.825080 28 8 0 -0.112657 -2.020077 -1.470289 29 1 0 -0.870934 -2.620269 -1.330859 30 1 0 0.879603 -2.739513 0.206436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7394439 0.4893138 0.3663992 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.5762589905 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000360 -0.000224 0.000984 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.014624596 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1295610876 words. Actual scratch disk usage= 1280553980 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050528165D+00 E2= -0.2901133810D+00 alpha-beta T2 = 0.5394991745D+00 E2= -0.1566771703D+01 beta-beta T2 = 0.1050528165D+00 E2= -0.2901133810D+00 ANorm= 0.1322726278D+01 E2 = -0.2146998465D+01 EUMP2 = -0.69016162306098D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.27D-05 Max=9.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.28D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.58D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.03D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-07 Max=4.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.91D-08 Max=1.57D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=6.51D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.51D-09 Max=2.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.62D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.42D-10 Max=2.21D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.45D-10 Max=8.32D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.03D-10 Max=1.45D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.06D-11 Max=6.28D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000037992 0.000283873 0.000002805 2 6 -0.000311854 0.000110061 -0.000002591 3 6 0.000090203 0.000022708 -0.000089037 4 6 0.000120662 -0.000007142 -0.000024778 5 6 -0.000008790 -0.000028114 0.000111955 6 6 -0.000024538 0.000017583 0.000075029 7 6 -0.000047759 0.000033390 -0.000013426 8 1 0.000027567 -0.000001195 -0.000029095 9 1 0.000002159 -0.000016710 -0.000000053 10 1 -0.000007929 0.000012320 -0.000005065 11 1 -0.000004270 0.000007831 -0.000005810 12 1 0.000026240 0.000000381 -0.000005537 13 6 -0.000074928 -0.000163134 -0.000155972 14 6 -0.000038374 -0.000221507 -0.000100068 15 6 0.000046193 0.000013305 -0.000113538 16 6 -0.000107333 -0.000032011 0.000060069 17 6 -0.000110190 -0.000043111 0.000040579 18 6 0.000085825 -0.000024748 0.000010074 19 6 0.000076810 0.000040730 0.000136399 20 1 -0.000024282 -0.000024239 -0.000007016 21 1 -0.000007448 0.000007588 0.000020655 22 1 0.000019902 -0.000016968 -0.000006314 23 1 0.000012448 -0.000008340 -0.000008635 24 1 -0.000000490 -0.000025039 0.000065263 25 8 -0.000003874 0.000026689 -0.000028529 26 1 0.000086379 -0.000055369 -0.000082159 27 1 -0.000068900 -0.000065209 -0.000017216 28 8 0.000215108 0.000084464 0.000147303 29 1 0.000040663 -0.000050789 0.000003137 30 1 -0.000047192 0.000122703 0.000021572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311854 RMS 0.000080342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591865 RMS 0.000079792 Search for a local minimum. Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.28D-05 DEPred=-1.13D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 2.3040D+00 1.3118D-01 Trust test= 1.13D+00 RLast= 4.37D-02 DXMaxT set to 1.37D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00392 0.00581 0.00603 0.01349 0.01539 Eigenvalues --- 0.01857 0.01949 0.02541 0.02804 0.02836 Eigenvalues --- 0.02840 0.02843 0.02845 0.02851 0.02852 Eigenvalues --- 0.02858 0.02860 0.02861 0.02862 0.02863 Eigenvalues --- 0.02866 0.02866 0.02870 0.05298 0.05702 Eigenvalues --- 0.06080 0.06949 0.07949 0.08318 0.15694 Eigenvalues --- 0.15960 0.15986 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16006 0.16007 0.16025 Eigenvalues --- 0.16546 0.17492 0.20040 0.21539 0.21986 Eigenvalues --- 0.22000 0.22009 0.22139 0.23441 0.23612 Eigenvalues --- 0.24935 0.25735 0.28612 0.30858 0.31754 Eigenvalues --- 0.32130 0.32495 0.33228 0.33238 0.33245 Eigenvalues --- 0.33254 0.33288 0.33314 0.33324 0.33350 Eigenvalues --- 0.33571 0.34133 0.35579 0.44490 0.47612 Eigenvalues --- 0.50219 0.50474 0.50540 0.50768 0.51034 Eigenvalues --- 0.56241 0.56315 0.56568 0.56687 0.56777 Eigenvalues --- 0.56924 0.56969 0.59352 0.59637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.03713148D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98782 0.18959 -0.05957 -0.11149 -0.00634 Iteration 1 RMS(Cart)= 0.00705768 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00002069 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 2.83809 -0.00001 -0.00047 0.00025 -0.00022 2.83787 R2 2.91191 0.00059 0.00043 0.00081 0.00124 2.91315 R3 2.68390 -0.00026 0.00028 -0.00042 -0.00014 2.68376 R4 2.08480 0.00004 -0.00019 0.00023 0.00004 2.08484 R5 2.64492 0.00013 -0.00026 0.00054 0.00028 2.64520 R6 2.64453 0.00002 -0.00014 0.00022 0.00008 2.64461 R7 2.63807 0.00006 -0.00027 0.00041 0.00014 2.63821 R8 2.05942 0.00002 0.00007 -0.00005 0.00002 2.05944 R9 2.63924 0.00013 -0.00021 0.00045 0.00024 2.63948 R10 2.05546 0.00000 -0.00003 -0.00002 -0.00005 2.05541 R11 2.64028 0.00007 -0.00020 0.00036 0.00016 2.64044 R12 2.05514 -0.00001 -0.00002 -0.00005 -0.00007 2.05507 R13 2.63668 0.00010 -0.00019 0.00043 0.00024 2.63692 R14 2.05554 0.00000 -0.00001 -0.00004 -0.00005 2.05549 R15 2.05166 -0.00002 0.00001 -0.00010 -0.00009 2.05157 R16 2.84396 0.00031 0.00007 0.00075 0.00082 2.84478 R17 2.71452 0.00007 -0.00006 -0.00002 -0.00008 2.71444 R18 2.08198 -0.00006 -0.00006 -0.00011 -0.00017 2.08180 R19 2.64740 0.00006 -0.00031 0.00034 0.00003 2.64743 R20 2.64686 0.00015 -0.00009 0.00046 0.00036 2.64723 R21 2.63769 0.00013 -0.00022 0.00048 0.00027 2.63796 R22 2.05228 -0.00006 0.00008 -0.00018 -0.00010 2.05219 R23 2.63906 0.00003 -0.00020 0.00023 0.00003 2.63908 R24 2.05542 -0.00001 -0.00002 -0.00005 -0.00008 2.05534 R25 2.63981 0.00010 -0.00021 0.00048 0.00027 2.64008 R26 2.05493 0.00000 -0.00002 -0.00003 -0.00006 2.05488 R27 2.63559 0.00006 -0.00016 0.00028 0.00012 2.63571 R28 2.05508 0.00001 -0.00001 -0.00003 -0.00004 2.05504 R29 2.05764 -0.00003 -0.00004 -0.00005 -0.00009 2.05755 R30 1.84021 0.00007 -0.00008 0.00026 0.00019 1.84039 R31 1.84639 0.00000 -0.00022 0.00028 0.00006 1.84645 A1 1.93002 0.00018 0.00088 0.00046 0.00133 1.93135 A2 1.91733 -0.00014 -0.00032 0.00000 -0.00032 1.91701 A3 1.91710 -0.00007 -0.00038 -0.00017 -0.00055 1.91654 A4 1.91454 0.00003 -0.00018 -0.00004 -0.00022 1.91433 A5 1.86180 0.00000 -0.00002 0.00028 0.00024 1.86204 A6 1.92242 0.00000 0.00005 -0.00053 -0.00047 1.92195 A7 2.08896 -0.00014 0.00008 -0.00049 -0.00042 2.08854 A8 2.10530 0.00013 0.00004 0.00047 0.00050 2.10580 A9 2.08640 0.00001 0.00000 -0.00004 -0.00005 2.08635 A10 2.10162 -0.00001 0.00002 0.00007 0.00009 2.10171 A11 2.08956 0.00002 0.00002 0.00003 0.00005 2.08961 A12 2.09182 -0.00001 -0.00004 -0.00010 -0.00013 2.09168 A13 2.09326 -0.00001 0.00003 -0.00008 -0.00005 2.09320 A14 2.09280 0.00000 -0.00011 0.00007 -0.00004 2.09276 A15 2.09711 0.00001 0.00008 0.00001 0.00009 2.09720 A16 2.08969 0.00000 -0.00003 -0.00002 -0.00005 2.08964 A17 2.09592 0.00001 0.00004 0.00001 0.00005 2.09598 A18 2.09749 0.00000 -0.00002 0.00001 -0.00001 2.09748 A19 2.10175 0.00000 0.00002 0.00008 0.00009 2.10184 A20 2.09318 0.00000 0.00004 -0.00005 -0.00001 2.09317 A21 2.08822 0.00000 -0.00006 -0.00003 -0.00009 2.08814 A22 2.09354 0.00000 -0.00003 -0.00001 -0.00004 2.09350 A23 2.07930 -0.00004 0.00021 -0.00042 -0.00021 2.07909 A24 2.11027 0.00003 -0.00019 0.00043 0.00025 2.11051 A25 1.96637 0.00025 0.00017 0.00067 0.00084 1.96721 A26 1.81572 -0.00002 0.00050 -0.00065 -0.00016 1.81556 A27 1.88299 -0.00009 -0.00051 0.00021 -0.00030 1.88270 A28 1.96384 -0.00003 0.00029 0.00027 0.00056 1.96441 A29 1.90932 -0.00009 -0.00006 -0.00015 -0.00022 1.90910 A30 1.92246 -0.00002 -0.00040 -0.00037 -0.00078 1.92168 A31 2.10908 0.00008 -0.00004 0.00017 0.00013 2.10921 A32 2.09244 -0.00001 0.00012 -0.00007 0.00004 2.09248 A33 2.08111 -0.00007 -0.00004 -0.00016 -0.00020 2.08091 A34 2.09830 0.00005 0.00003 0.00025 0.00028 2.09857 A35 2.08919 0.00001 -0.00028 0.00018 -0.00009 2.08910 A36 2.09566 -0.00006 0.00025 -0.00044 -0.00019 2.09547 A37 2.09907 0.00000 0.00003 -0.00013 -0.00010 2.09897 A38 2.08960 0.00000 -0.00001 0.00008 0.00007 2.08967 A39 2.09451 0.00000 -0.00002 0.00005 0.00003 2.09454 A40 2.08963 -0.00002 0.00001 -0.00009 -0.00008 2.08955 A41 2.09649 0.00003 -0.00002 0.00013 0.00010 2.09659 A42 2.09706 -0.00001 0.00002 -0.00004 -0.00002 2.09704 A43 2.09521 0.00002 -0.00005 0.00021 0.00015 2.09537 A44 2.09662 -0.00002 -0.00001 -0.00010 -0.00011 2.09651 A45 2.09134 0.00000 0.00006 -0.00011 -0.00005 2.09129 A46 2.10302 0.00003 0.00004 -0.00007 -0.00004 2.10298 A47 2.08651 0.00000 0.00007 0.00002 0.00008 2.08659 A48 2.09354 -0.00002 -0.00010 0.00006 -0.00003 2.09351 A49 1.87095 0.00005 -0.00017 0.00039 0.00021 1.87117 A50 1.82209 -0.00010 -0.00028 0.00012 -0.00016 1.82193 D1 1.42351 -0.00001 0.00158 -0.00124 0.00034 1.42385 D2 -1.64131 -0.00001 0.00008 -0.00033 -0.00024 -1.64155 D3 -2.74395 0.00005 0.00172 -0.00099 0.00073 -2.74323 D4 0.47441 0.00006 0.00023 -0.00008 0.00015 0.47455 D5 -0.62677 -0.00008 0.00135 -0.00176 -0.00042 -0.62719 D6 2.59159 -0.00008 -0.00014 -0.00084 -0.00100 2.59060 D7 0.94534 -0.00003 0.00036 0.00132 0.00167 0.94702 D8 3.07734 0.00006 0.00114 0.00160 0.00273 3.08007 D9 -1.16407 -0.00002 0.00068 0.00095 0.00163 -1.16244 D10 -1.17202 0.00001 0.00030 0.00105 0.00135 -1.17067 D11 0.95997 0.00010 0.00108 0.00133 0.00241 0.96237 D12 3.00175 0.00002 0.00062 0.00068 0.00130 3.00305 D13 3.02932 -0.00001 0.00035 0.00154 0.00189 3.03121 D14 -1.12188 0.00008 0.00112 0.00182 0.00295 -1.11893 D15 0.91991 0.00000 0.00067 0.00117 0.00184 0.92175 D16 -2.96413 -0.00009 0.00050 -0.00001 0.00049 -2.96364 D17 -0.83914 0.00007 0.00125 0.00054 0.00180 -0.83734 D18 1.20507 0.00009 0.00115 0.00054 0.00169 1.20676 D19 -3.06575 0.00001 -0.00180 0.00091 -0.00089 -3.06665 D20 0.09655 0.00000 -0.00198 0.00052 -0.00146 0.09509 D21 -0.00009 0.00001 -0.00032 0.00003 -0.00029 -0.00039 D22 -3.12097 0.00000 -0.00050 -0.00036 -0.00087 -3.12184 D23 3.07379 -0.00002 0.00168 -0.00072 0.00096 3.07475 D24 -0.08131 -0.00001 0.00122 -0.00013 0.00109 -0.08022 D25 0.00885 -0.00001 0.00018 0.00021 0.00040 0.00925 D26 3.13694 0.00000 -0.00028 0.00081 0.00053 3.13747 D27 -0.00071 -0.00001 0.00010 -0.00024 -0.00014 -0.00085 D28 -3.13581 0.00000 -0.00009 0.00012 0.00003 -3.13578 D29 3.12015 0.00000 0.00028 0.00015 0.00044 3.12058 D30 -0.01496 0.00001 0.00010 0.00051 0.00061 -0.01435 D31 -0.00723 0.00000 0.00026 0.00021 0.00047 -0.00676 D32 -3.13488 0.00001 0.00026 0.00032 0.00058 -3.13430 D33 3.12786 -0.00001 0.00045 -0.00015 0.00029 3.12816 D34 0.00020 0.00000 0.00045 -0.00004 0.00041 0.00061 D35 0.01607 0.00000 -0.00040 0.00004 -0.00036 0.01571 D36 -3.13468 -0.00001 -0.00009 -0.00061 -0.00070 -3.13538 D37 -3.13947 0.00000 -0.00040 -0.00007 -0.00048 -3.13994 D38 -0.00703 -0.00001 -0.00009 -0.00072 -0.00081 -0.00784 D39 -0.01691 0.00000 0.00018 -0.00025 -0.00007 -0.01698 D40 3.13843 -0.00001 0.00065 -0.00085 -0.00020 3.13823 D41 3.13382 0.00001 -0.00013 0.00040 0.00026 3.13408 D42 0.00597 0.00000 0.00033 -0.00020 0.00013 0.00610 D43 1.41516 0.00007 0.00599 0.00190 0.00789 1.42306 D44 -1.69039 0.00008 0.00498 0.00396 0.00894 -1.68145 D45 -0.63094 -0.00005 0.00504 0.00209 0.00713 -0.62380 D46 2.54669 -0.00004 0.00403 0.00415 0.00818 2.55488 D47 -2.77373 0.00006 0.00542 0.00250 0.00791 -2.76582 D48 0.40390 0.00008 0.00441 0.00456 0.00896 0.41286 D49 -2.88863 -0.00020 -0.00103 -0.00498 -0.00600 -2.89463 D50 -0.75496 0.00008 -0.00033 -0.00443 -0.00477 -0.75973 D51 1.38044 -0.00007 -0.00052 -0.00471 -0.00522 1.37521 D52 -3.10348 0.00001 -0.00122 0.00100 -0.00022 -3.10371 D53 0.02943 0.00000 -0.00142 0.00044 -0.00099 0.02845 D54 0.00230 -0.00001 -0.00022 -0.00104 -0.00126 0.00104 D55 3.13522 -0.00002 -0.00042 -0.00161 -0.00202 3.13319 D56 3.09889 0.00000 0.00107 -0.00063 0.00044 3.09934 D57 -0.02642 -0.00001 0.00073 -0.00104 -0.00031 -0.02673 D58 -0.00724 0.00001 0.00008 0.00139 0.00147 -0.00577 D59 -3.13255 0.00000 -0.00027 0.00098 0.00071 -3.13184 D60 0.00278 0.00000 0.00010 -0.00004 0.00006 0.00284 D61 3.14021 0.00001 -0.00013 0.00051 0.00038 3.14059 D62 -3.13011 0.00001 0.00030 0.00052 0.00083 -3.12928 D63 0.00732 0.00002 0.00007 0.00108 0.00115 0.00847 D64 -0.00296 0.00001 0.00016 0.00079 0.00095 -0.00202 D65 3.14028 0.00001 0.00002 0.00060 0.00062 3.14089 D66 -3.14038 0.00000 0.00039 0.00023 0.00062 -3.13976 D67 0.00286 0.00000 0.00025 0.00004 0.00029 0.00315 D68 -0.00195 0.00000 -0.00030 -0.00044 -0.00074 -0.00269 D69 -3.13859 -0.00001 0.00015 -0.00094 -0.00079 -3.13938 D70 3.13799 -0.00001 -0.00016 -0.00025 -0.00041 3.13758 D71 0.00136 -0.00001 0.00029 -0.00075 -0.00046 0.00090 D72 0.00710 -0.00001 0.00018 -0.00065 -0.00047 0.00662 D73 3.13234 0.00001 0.00053 -0.00024 0.00029 3.13263 D74 -3.13944 0.00000 -0.00027 -0.00016 -0.00042 -3.13986 D75 -0.01420 0.00001 0.00008 0.00026 0.00034 -0.01386 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.026881 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-3.459578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410247 0.037299 0.170029 2 6 0 0.015869 0.205123 1.600226 3 6 0 1.363636 0.436844 1.898907 4 6 0 1.791779 0.506217 3.225904 5 6 0 0.871772 0.344810 4.264391 6 6 0 -0.475514 0.122524 3.968171 7 6 0 -0.903701 0.042260 2.642519 8 1 0 -1.947986 -0.133283 2.403193 9 1 0 -1.195737 0.002161 4.774349 10 1 0 1.201275 0.405118 5.299010 11 1 0 2.840094 0.692048 3.448490 12 1 0 2.079121 0.582523 1.089870 13 6 0 -0.144946 -1.403052 -0.311062 14 6 0 -0.776181 -2.439110 0.580187 15 6 0 -2.131912 -2.767828 0.451244 16 6 0 -2.715048 -3.697445 1.314050 17 6 0 -1.952458 -4.304264 2.314330 18 6 0 -0.600296 -3.979200 2.447737 19 6 0 -0.015438 -3.054685 1.582545 20 1 0 1.036461 -2.796367 1.693375 21 1 0 0.000094 -4.449345 3.223050 22 1 0 -2.409120 -5.027621 2.985627 23 1 0 -3.768538 -3.945799 1.207098 24 1 0 -2.730684 -2.289403 -0.318115 25 8 0 -0.675401 -1.427518 -1.645723 26 1 0 -0.740847 -2.361812 -1.912705 27 1 0 0.945749 -1.556238 -0.334212 28 8 0 -1.792172 0.337998 0.040443 29 1 0 -2.020174 0.047154 -0.864070 30 1 0 0.185274 0.702509 -0.478054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501734 0.000000 3 C 2.509048 1.399779 0.000000 4 C 3.795679 2.426385 1.396080 0.000000 5 C 4.301388 2.801759 2.417832 1.396753 0.000000 6 C 3.799659 2.419802 2.786238 2.416360 1.397261 7 C 2.521255 1.399467 2.418569 2.796642 2.423698 8 H 2.716756 2.148488 3.397968 3.882223 3.412282 9 H 4.670974 3.403562 3.873952 3.402499 2.156863 10 H 5.388761 3.889239 3.404125 2.157935 1.087495 11 H 4.662802 3.410194 2.155519 1.087678 2.158833 12 H 2.709304 2.158680 1.089808 2.156625 3.404670 13 C 1.541572 2.503021 3.247307 4.461653 5.002350 14 C 2.536679 2.942752 3.819548 4.719024 4.902990 15 C 3.303324 3.843379 4.958276 5.814934 5.766344 16 C 4.535328 4.771775 5.836956 6.452708 6.157078 17 C 5.081890 4.971803 5.800617 6.163684 5.778659 18 C 4.621292 4.313524 4.864122 5.142619 4.915717 19 C 3.422199 3.260007 3.767321 4.318182 4.419956 20 H 3.527493 3.171628 3.256215 3.718362 4.062540 21 H 5.442361 4.929287 5.242846 5.269510 4.982783 22 H 6.129968 5.931401 6.728672 6.951881 6.423589 23 H 5.312128 5.630847 6.784200 7.403590 7.020601 24 H 3.322086 4.176871 5.395467 6.389698 6.396572 25 O 2.347967 3.698589 4.494210 5.793018 6.361158 26 H 3.194183 4.416159 5.175877 6.406644 6.934180 27 H 2.152289 2.776531 3.022222 4.200467 4.976606 28 O 1.420187 2.391567 3.663712 4.797934 4.993835 29 H 1.913458 3.200497 4.385894 5.609778 5.895173 30 H 1.103250 2.143674 2.666282 4.042115 4.805206 6 7 8 9 10 6 C 0.000000 7 C 1.395400 0.000000 8 H 2.163970 1.085644 0.000000 9 H 1.087718 2.152114 2.491306 0.000000 10 H 2.159308 3.408744 4.312015 2.486626 0.000000 11 H 3.404069 3.884304 4.969862 4.303693 2.488469 12 H 3.875870 3.405852 4.295903 4.963557 4.303364 13 C 4.555051 3.374652 3.497206 5.379609 6.046048 14 C 4.258028 3.229035 3.164382 4.871019 5.853823 15 C 4.844230 3.769189 3.284016 5.219052 6.684202 16 C 5.162560 4.362476 3.804979 5.288578 6.931703 17 C 4.951060 4.483288 4.171930 5.016933 6.405670 18 C 4.376234 4.037590 4.075455 4.649613 5.531514 19 C 3.999692 3.391700 3.597610 4.574388 5.221373 20 H 3.997585 3.566918 4.062361 4.723014 4.824652 21 H 4.656543 4.618266 4.805785 4.863378 5.414633 22 H 5.588221 5.299783 4.950396 5.474534 6.921079 23 H 5.917667 5.115891 4.390938 5.910243 7.770023 24 H 5.410677 4.188063 3.559071 5.791418 7.367010 25 O 5.827382 4.538875 4.437143 6.597883 7.423596 26 H 6.389603 5.153265 5.005047 7.107178 7.964707 27 H 4.832052 3.851830 4.229881 5.754300 5.970377 28 O 4.148140 2.765437 2.414326 4.783136 6.051261 29 H 5.073678 3.680040 3.273038 5.698551 6.963434 30 H 4.532321 3.370426 3.681159 5.475894 5.873258 11 12 13 14 15 11 H 0.000000 12 H 2.480759 0.000000 13 C 5.237761 3.294175 0.000000 14 C 5.577522 4.188411 1.505390 0.000000 15 C 6.758333 5.418993 2.528192 1.400960 0.000000 16 C 7.394801 6.430586 3.809285 2.425111 1.395948 17 C 7.015554 6.452411 4.310083 2.805295 2.421556 18 C 5.887134 5.461904 3.801955 2.427047 2.792715 19 C 5.066935 4.226014 2.516032 1.400851 2.416938 20 H 4.301460 3.587235 2.711976 2.156963 3.403276 21 H 5.877954 5.847435 4.668071 3.410040 3.880188 22 H 7.777088 7.430472 5.397421 3.892688 3.406847 23 H 8.378991 7.396929 4.679828 3.408420 2.153480 24 H 7.355946 5.776210 2.733443 2.156256 1.085970 25 O 6.542345 4.371627 1.436419 2.447070 2.883595 26 H 7.133835 5.063278 1.959484 2.494340 2.772754 27 H 4.790842 2.808352 1.101643 2.140241 3.399542 28 O 5.761773 4.018458 2.422430 3.005976 3.151243 29 H 6.529645 4.572605 2.434213 3.132875 3.109125 30 H 4.739823 2.461592 2.137830 3.451672 4.275065 16 17 18 19 20 16 C 0.000000 17 C 1.396543 0.000000 18 C 2.415948 1.397070 0.000000 19 C 2.788031 2.418470 1.394756 0.000000 20 H 3.876808 3.404845 2.155720 1.088808 0.000000 21 H 3.403179 2.158536 1.087481 2.153270 2.479172 22 H 2.158038 1.087394 2.158786 3.404530 4.303538 23 H 1.087640 2.156991 3.402654 3.875668 4.964441 24 H 2.155641 3.405153 3.878648 3.401577 4.300521 25 O 4.251233 5.058514 4.824224 3.674907 3.994220 26 H 4.011650 4.807176 4.652865 3.636353 4.043695 27 H 4.550051 4.792288 4.000031 2.615948 2.378499 28 O 4.331117 5.171736 5.084667 4.128579 4.534048 29 H 4.387377 5.389031 5.403300 4.430158 4.895830 30 H 5.566246 6.118422 5.576359 4.289856 4.204968 21 22 23 24 25 21 H 0.000000 22 H 2.488993 0.000000 23 H 4.303511 2.486267 0.000000 24 H 4.966120 4.303017 2.479327 0.000000 25 O 5.769981 6.116856 4.903858 2.594143 0.000000 26 H 5.593099 5.820939 4.626997 2.550963 0.973893 27 H 4.681714 5.858923 5.505465 3.748860 2.089200 28 O 6.021616 6.151797 4.859838 2.812935 2.684656 29 H 6.403478 6.381598 4.825991 2.502477 2.143374 30 H 6.346184 7.180694 6.330809 4.180901 2.577058 26 27 28 29 30 26 H 0.000000 27 H 2.446465 0.000000 28 O 3.494145 3.350330 0.000000 29 H 2.922230 3.412963 0.977097 0.000000 30 H 3.507989 2.387667 2.076536 2.332917 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.418811 -1.808863 -0.170299 2 6 0 1.439635 -0.707968 -0.204251 3 6 0 2.417685 -0.639053 0.794774 4 6 0 3.318584 0.426874 0.829686 5 6 0 3.246822 1.432003 -0.137519 6 6 0 2.277023 1.360127 -1.140843 7 6 0 1.368869 0.301133 -1.171315 8 1 0 0.610142 0.238928 -1.945322 9 1 0 2.221909 2.138052 -1.899082 10 1 0 3.951596 2.259958 -0.116772 11 1 0 4.078689 0.469271 1.606530 12 1 0 2.487396 -1.432653 1.538428 13 6 0 -0.723820 -1.461160 0.804350 14 6 0 -1.356529 -0.128084 0.506377 15 6 0 -2.326971 -0.001517 -0.496075 16 6 0 -2.872570 1.248723 -0.792541 17 6 0 -2.452850 2.383206 -0.094604 18 6 0 -1.484667 2.262518 0.905326 19 6 0 -0.943058 1.012898 1.206081 20 1 0 -0.182542 0.922075 1.979948 21 1 0 -1.154596 3.141329 1.454288 22 1 0 -2.878868 3.356116 -0.327802 23 1 0 -3.624795 1.337595 -1.573066 24 1 0 -2.647384 -0.879772 -1.048647 25 8 0 -1.646517 -2.552880 0.662654 26 1 0 -2.483463 -2.278588 1.078289 27 1 0 -0.306381 -1.448057 1.823758 28 8 0 -0.109470 -2.016555 -1.472111 29 1 0 -0.868206 -2.616386 -1.333405 30 1 0 0.882609 -2.737423 0.203637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7405599 0.4879740 0.3655620 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.2065116349 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000200 -0.000493 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.014679904 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1294120476 words. Actual scratch disk usage= 1279015452 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050517522D+00 E2= -0.2900950704D+00 alpha-beta T2 = 0.5395271008D+00 E2= -0.1566756692D+01 beta-beta T2 = 0.1050517522D+00 E2= -0.2900950704D+00 ANorm= 0.1322736030D+01 E2 = -0.2146946833D+01 EUMP2 = -0.69016162673666D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.27D-05 Max=9.78D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.32D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.28D-06 Max=1.88D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.00D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-07 Max=4.58D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.87D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.05D-08 Max=6.24D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.45D-09 Max=2.17D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.60D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.30D-10 Max=2.15D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.42D-10 Max=7.77D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.03D-10 Max=1.46D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.05D-11 Max=6.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000058830 0.000100835 -0.000111672 2 6 -0.000128170 0.000016995 0.000092793 3 6 0.000044036 -0.000015833 -0.000005269 4 6 -0.000002426 -0.000015042 -0.000038724 5 6 -0.000042061 -0.000023527 -0.000020050 6 6 0.000018131 0.000008113 -0.000006140 7 6 0.000068653 0.000029425 -0.000011630 8 1 -0.000020923 0.000000651 -0.000016278 9 1 -0.000009895 -0.000000494 0.000015920 10 1 0.000003096 -0.000004621 0.000015952 11 1 0.000010181 0.000011875 0.000006723 12 1 0.000006964 0.000023546 -0.000007285 13 6 0.000054543 -0.000011317 -0.000000112 14 6 -0.000077030 -0.000037486 -0.000053152 15 6 0.000068273 0.000048605 0.000012046 16 6 0.000019588 -0.000011571 0.000025097 17 6 -0.000020535 0.000041860 0.000000471 18 6 0.000010324 -0.000008017 -0.000062483 19 6 -0.000008054 0.000011249 0.000031649 20 1 0.000005907 -0.000019855 -0.000007796 21 1 0.000007231 0.000003361 0.000026673 22 1 0.000006740 -0.000018489 0.000012104 23 1 -0.000012317 -0.000004881 -0.000014768 24 1 -0.000020389 -0.000021500 -0.000025143 25 8 -0.000110455 -0.000029254 0.000037370 26 1 0.000070820 0.000021534 -0.000030965 27 1 0.000006516 -0.000060950 0.000056069 28 8 0.000110411 -0.000036727 0.000062051 29 1 -0.000001094 -0.000007882 0.000029563 30 1 0.000000769 0.000009394 -0.000013011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128170 RMS 0.000040227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124175 RMS 0.000021720 Search for a local minimum. Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.68D-06 DEPred=-3.46D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 2.3040D+00 7.1517D-02 Trust test= 1.06D+00 RLast= 2.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.00570 0.00618 0.01342 0.01409 Eigenvalues --- 0.01863 0.01945 0.02700 0.02813 0.02836 Eigenvalues --- 0.02838 0.02844 0.02850 0.02851 0.02853 Eigenvalues --- 0.02859 0.02860 0.02861 0.02863 0.02863 Eigenvalues --- 0.02866 0.02868 0.02939 0.05363 0.05749 Eigenvalues --- 0.06066 0.07334 0.08118 0.08487 0.15717 Eigenvalues --- 0.15935 0.15981 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16004 0.16009 0.16012 0.16045 Eigenvalues --- 0.16485 0.17480 0.20476 0.21496 0.22000 Eigenvalues --- 0.22003 0.22083 0.22137 0.23502 0.23637 Eigenvalues --- 0.24911 0.25741 0.28791 0.30800 0.31748 Eigenvalues --- 0.32195 0.32931 0.33228 0.33238 0.33245 Eigenvalues --- 0.33254 0.33288 0.33320 0.33322 0.33372 Eigenvalues --- 0.33881 0.34626 0.35452 0.44724 0.46954 Eigenvalues --- 0.50472 0.50511 0.50556 0.50837 0.52304 Eigenvalues --- 0.56148 0.56317 0.56572 0.56691 0.56777 Eigenvalues --- 0.56904 0.56984 0.59376 0.59646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.28013085D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17161 -0.13536 -0.02768 0.00407 -0.01263 Iteration 1 RMS(Cart)= 0.00441776 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83787 0.00001 -0.00003 0.00000 -0.00004 2.83783 R2 2.91315 0.00009 0.00029 -0.00009 0.00020 2.91335 R3 2.68376 -0.00012 0.00008 -0.00029 -0.00021 2.68355 R4 2.08484 0.00001 0.00002 0.00001 0.00003 2.08487 R5 2.64520 0.00003 0.00001 0.00005 0.00006 2.64526 R6 2.64461 -0.00005 -0.00001 -0.00013 -0.00014 2.64447 R7 2.63821 -0.00002 -0.00002 -0.00006 -0.00007 2.63813 R8 2.05944 0.00001 0.00002 0.00002 0.00004 2.05948 R9 2.63948 0.00003 -0.00001 0.00004 0.00004 2.63952 R10 2.05541 0.00001 0.00001 0.00002 0.00003 2.05544 R11 2.64044 -0.00002 -0.00002 -0.00006 -0.00008 2.64036 R12 2.05507 0.00002 0.00001 0.00002 0.00004 2.05510 R13 2.63692 -0.00001 0.00001 -0.00004 -0.00003 2.63689 R14 2.05549 0.00002 0.00002 0.00003 0.00005 2.05554 R15 2.05157 0.00002 -0.00001 0.00008 0.00006 2.05163 R16 2.84478 -0.00001 0.00010 -0.00005 0.00005 2.84483 R17 2.71444 0.00001 -0.00009 0.00003 -0.00006 2.71438 R18 2.08180 0.00001 0.00001 0.00001 0.00002 2.08183 R19 2.64743 -0.00005 -0.00006 -0.00010 -0.00016 2.64727 R20 2.64723 0.00001 0.00003 0.00001 0.00004 2.64726 R21 2.63796 0.00001 0.00001 0.00001 0.00002 2.63798 R22 2.05219 0.00002 0.00002 0.00005 0.00006 2.05225 R23 2.63908 -0.00001 -0.00004 -0.00004 -0.00008 2.63900 R24 2.05534 0.00001 0.00001 0.00002 0.00003 2.05537 R25 2.64008 0.00000 0.00002 -0.00002 -0.00001 2.64007 R26 2.05488 0.00002 0.00002 0.00002 0.00004 2.05492 R27 2.63571 -0.00003 -0.00002 -0.00008 -0.00010 2.63561 R28 2.05504 0.00002 0.00002 0.00004 0.00006 2.05510 R29 2.05755 0.00000 0.00001 -0.00002 -0.00001 2.05754 R30 1.84039 -0.00002 0.00002 -0.00003 -0.00001 1.84038 R31 1.84645 -0.00002 -0.00001 -0.00003 -0.00004 1.84640 A1 1.93135 0.00001 0.00047 -0.00051 -0.00004 1.93131 A2 1.91701 -0.00006 -0.00021 -0.00008 -0.00029 1.91672 A3 1.91654 0.00001 -0.00006 0.00020 0.00014 1.91669 A4 1.91433 0.00002 -0.00017 0.00007 -0.00010 1.91423 A5 1.86204 -0.00001 0.00001 0.00003 0.00005 1.86209 A6 1.92195 0.00002 -0.00003 0.00030 0.00026 1.92221 A7 2.08854 -0.00004 -0.00003 -0.00018 -0.00020 2.08833 A8 2.10580 0.00001 0.00011 0.00001 0.00012 2.10592 A9 2.08635 0.00002 -0.00006 0.00012 0.00007 2.08642 A10 2.10171 -0.00003 0.00005 -0.00012 -0.00007 2.10165 A11 2.08961 0.00002 0.00000 0.00007 0.00007 2.08968 A12 2.09168 0.00001 -0.00005 0.00004 0.00000 2.09168 A13 2.09320 0.00000 -0.00001 -0.00001 -0.00002 2.09319 A14 2.09276 0.00001 -0.00001 0.00003 0.00002 2.09278 A15 2.09720 0.00000 0.00002 -0.00002 0.00000 2.09720 A16 2.08964 0.00001 -0.00002 0.00007 0.00005 2.08969 A17 2.09598 0.00000 0.00002 -0.00002 0.00000 2.09598 A18 2.09748 -0.00001 0.00000 -0.00006 -0.00005 2.09743 A19 2.10184 -0.00001 0.00003 -0.00006 -0.00003 2.10181 A20 2.09317 0.00000 -0.00001 0.00002 0.00001 2.09317 A21 2.08814 0.00001 -0.00002 0.00004 0.00002 2.08816 A22 2.09350 0.00001 0.00001 -0.00001 0.00000 2.09350 A23 2.07909 -0.00002 -0.00001 -0.00012 -0.00013 2.07896 A24 2.11051 0.00001 0.00000 0.00013 0.00013 2.11064 A25 1.96721 0.00005 0.00008 -0.00007 0.00001 1.96722 A26 1.81556 -0.00002 0.00003 -0.00032 -0.00029 1.81527 A27 1.88270 0.00000 0.00009 0.00004 0.00013 1.88283 A28 1.96441 -0.00003 -0.00003 -0.00004 -0.00007 1.96434 A29 1.90910 -0.00003 0.00004 -0.00025 -0.00021 1.90889 A30 1.92168 0.00003 -0.00022 0.00067 0.00046 1.92213 A31 2.10921 0.00001 0.00005 0.00004 0.00008 2.10929 A32 2.09248 -0.00002 -0.00003 -0.00006 -0.00009 2.09239 A33 2.08091 0.00001 -0.00003 0.00002 0.00000 2.08091 A34 2.09857 -0.00001 0.00006 -0.00003 0.00003 2.09861 A35 2.08910 0.00002 -0.00007 0.00019 0.00012 2.08921 A36 2.09547 -0.00002 0.00001 -0.00015 -0.00015 2.09533 A37 2.09897 0.00000 -0.00003 0.00002 -0.00001 2.09896 A38 2.08967 -0.00001 0.00003 -0.00008 -0.00005 2.08962 A39 2.09454 0.00001 0.00000 0.00006 0.00006 2.09460 A40 2.08955 -0.00001 -0.00001 -0.00002 -0.00003 2.08952 A41 2.09659 0.00002 0.00001 0.00011 0.00011 2.09671 A42 2.09704 -0.00001 0.00000 -0.00009 -0.00008 2.09696 A43 2.09537 0.00000 0.00003 0.00001 0.00005 2.09541 A44 2.09651 0.00000 -0.00002 -0.00001 -0.00003 2.09648 A45 2.09129 0.00000 -0.00001 0.00000 -0.00001 2.09128 A46 2.10298 0.00000 -0.00003 -0.00001 -0.00003 2.10295 A47 2.08659 0.00001 0.00003 0.00004 0.00008 2.08667 A48 2.09351 -0.00001 -0.00001 -0.00003 -0.00004 2.09347 A49 1.87117 0.00001 0.00000 0.00006 0.00006 1.87123 A50 1.82193 0.00001 0.00000 0.00021 0.00021 1.82214 D1 1.42385 0.00000 0.00010 -0.00121 -0.00111 1.42274 D2 -1.64155 0.00000 -0.00022 -0.00064 -0.00086 -1.64241 D3 -2.74323 -0.00001 0.00006 -0.00151 -0.00146 -2.74468 D4 0.47455 0.00000 -0.00026 -0.00095 -0.00121 0.47334 D5 -0.62719 -0.00001 -0.00016 -0.00107 -0.00123 -0.62842 D6 2.59060 0.00000 -0.00048 -0.00050 -0.00098 2.58961 D7 0.94702 0.00000 0.00131 0.00104 0.00235 0.94937 D8 3.08007 -0.00002 0.00134 0.00074 0.00208 3.08215 D9 -1.16244 0.00000 0.00114 0.00137 0.00252 -1.15993 D10 -1.17067 0.00005 0.00138 0.00143 0.00281 -1.16786 D11 0.96237 0.00003 0.00141 0.00113 0.00254 0.96491 D12 3.00305 0.00006 0.00122 0.00176 0.00298 3.00603 D13 3.03121 0.00002 0.00150 0.00103 0.00253 3.03374 D14 -1.11893 -0.00001 0.00153 0.00073 0.00226 -1.11667 D15 0.92175 0.00002 0.00134 0.00135 0.00270 0.92444 D16 -2.96364 0.00001 -0.00052 0.00054 0.00001 -2.96362 D17 -0.83734 0.00000 -0.00018 -0.00011 -0.00029 -0.83763 D18 1.20676 0.00002 -0.00029 0.00015 -0.00014 1.20661 D19 -3.06665 0.00002 -0.00051 0.00092 0.00041 -3.06624 D20 0.09509 0.00002 -0.00063 0.00098 0.00035 0.09543 D21 -0.00039 0.00001 -0.00018 0.00035 0.00017 -0.00022 D22 -3.12184 0.00001 -0.00031 0.00041 0.00011 -3.12173 D23 3.07475 -0.00002 0.00052 -0.00091 -0.00039 3.07436 D24 -0.08022 -0.00001 0.00049 -0.00067 -0.00018 -0.08040 D25 0.00925 -0.00001 0.00020 -0.00033 -0.00013 0.00912 D26 3.13747 0.00000 0.00017 -0.00009 0.00008 3.13754 D27 -0.00085 0.00000 -0.00001 -0.00003 -0.00004 -0.00088 D28 -3.13578 0.00000 0.00000 0.00009 0.00009 -3.13569 D29 3.12058 0.00000 0.00011 -0.00009 0.00003 3.12061 D30 -0.01435 0.00000 0.00012 0.00003 0.00015 -0.01420 D31 -0.00676 -0.00001 0.00018 -0.00032 -0.00013 -0.00689 D32 -3.13430 0.00000 0.00018 -0.00008 0.00009 -3.13421 D33 3.12816 -0.00001 0.00017 -0.00043 -0.00026 3.12790 D34 0.00061 -0.00001 0.00017 -0.00020 -0.00003 0.00058 D35 0.01571 0.00001 -0.00016 0.00034 0.00018 0.01589 D36 -3.13538 0.00000 -0.00020 0.00015 -0.00005 -3.13542 D37 -3.13994 0.00000 -0.00016 0.00011 -0.00005 -3.13999 D38 -0.00784 0.00000 -0.00019 -0.00008 -0.00027 -0.00812 D39 -0.01698 0.00000 -0.00003 -0.00001 -0.00004 -0.01702 D40 3.13823 -0.00001 0.00001 -0.00025 -0.00025 3.13798 D41 3.13408 0.00000 0.00001 0.00017 0.00018 3.13426 D42 0.00610 0.00000 0.00004 -0.00007 -0.00002 0.00608 D43 1.42306 0.00000 0.00204 0.00194 0.00398 1.42703 D44 -1.68145 0.00000 0.00217 0.00203 0.00420 -1.67725 D45 -0.62380 0.00001 0.00196 0.00244 0.00440 -0.61941 D46 2.55488 0.00001 0.00209 0.00252 0.00461 2.55949 D47 -2.76582 0.00001 0.00223 0.00178 0.00401 -2.76181 D48 0.41286 0.00001 0.00237 0.00186 0.00423 0.41708 D49 -2.89463 -0.00005 -0.00120 -0.00313 -0.00433 -2.89896 D50 -0.75973 -0.00002 -0.00109 -0.00345 -0.00455 -0.76427 D51 1.37521 -0.00006 -0.00122 -0.00331 -0.00453 1.37068 D52 -3.10371 0.00001 -0.00025 0.00027 0.00002 -3.10369 D53 0.02845 0.00002 -0.00045 0.00076 0.00030 0.02875 D54 0.00104 0.00000 -0.00038 0.00018 -0.00020 0.00084 D55 3.13319 0.00002 -0.00059 0.00067 0.00009 3.13328 D56 3.09934 -0.00001 0.00027 -0.00021 0.00006 3.09940 D57 -0.02673 -0.00001 0.00008 -0.00047 -0.00039 -0.02712 D58 -0.00577 0.00000 0.00040 -0.00013 0.00028 -0.00549 D59 -3.13184 -0.00001 0.00021 -0.00039 -0.00018 -3.13202 D60 0.00284 0.00000 0.00005 0.00007 0.00012 0.00296 D61 3.14059 0.00001 0.00006 0.00028 0.00034 3.14093 D62 -3.12928 -0.00001 0.00026 -0.00042 -0.00017 -3.12945 D63 0.00847 0.00000 0.00027 -0.00021 0.00005 0.00853 D64 -0.00202 -0.00001 0.00027 -0.00038 -0.00011 -0.00213 D65 3.14089 0.00000 0.00011 0.00012 0.00024 3.14113 D66 -3.13976 -0.00001 0.00026 -0.00059 -0.00033 -3.14010 D67 0.00315 0.00000 0.00010 -0.00009 0.00002 0.00317 D68 -0.00269 0.00001 -0.00025 0.00043 0.00019 -0.00251 D69 -3.13938 0.00000 -0.00018 -0.00001 -0.00019 -3.13957 D70 3.13758 0.00000 -0.00009 -0.00007 -0.00016 3.13742 D71 0.00090 -0.00001 -0.00003 -0.00051 -0.00054 0.00036 D72 0.00662 0.00000 -0.00009 -0.00018 -0.00027 0.00635 D73 3.13263 0.00000 0.00010 0.00008 0.00018 3.13282 D74 -3.13986 0.00001 -0.00016 0.00026 0.00010 -3.13976 D75 -0.01386 0.00001 0.00004 0.00052 0.00056 -0.01330 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017228 0.001800 NO RMS Displacement 0.004418 0.001200 NO Predicted change in Energy=-7.411048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411584 0.037505 0.171354 2 6 0 0.016208 0.205685 1.600990 3 6 0 1.364441 0.437327 1.897768 4 6 0 1.794385 0.506563 3.224148 5 6 0 0.875753 0.345145 4.263874 6 6 0 -0.471948 0.123157 3.969526 7 6 0 -0.901933 0.042983 2.644468 8 1 0 -1.946542 -0.132562 2.406410 9 1 0 -1.191072 0.002747 4.776711 10 1 0 1.206644 0.405430 5.298071 11 1 0 2.843010 0.692408 3.445342 12 1 0 2.078857 0.582990 1.087753 13 6 0 -0.145510 -1.402698 -0.310099 14 6 0 -0.777349 -2.439274 0.580167 15 6 0 -2.131657 -2.771705 0.446780 16 6 0 -2.715502 -3.701733 1.308678 17 6 0 -1.955016 -4.305135 2.312559 18 6 0 -0.604209 -3.976329 2.450408 19 6 0 -0.018663 -3.051376 1.586234 20 1 0 1.032192 -2.790323 1.700474 21 1 0 -0.005460 -4.443699 3.228705 22 1 0 -2.412063 -5.029010 2.983072 23 1 0 -3.767887 -3.953181 1.197981 24 1 0 -2.728960 -2.296104 -0.325514 25 8 0 -0.675168 -1.426450 -1.645057 26 1 0 -0.736559 -2.360399 -1.914184 27 1 0 0.945226 -1.555836 -0.332189 28 8 0 -1.793972 0.336524 0.044056 29 1 0 -2.023261 0.045631 -0.860092 30 1 0 0.182325 0.703339 -0.477595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501715 0.000000 3 C 2.508910 1.399810 0.000000 4 C 3.795506 2.426332 1.396041 0.000000 5 C 4.301232 2.801646 2.417803 1.396772 0.000000 6 C 3.799617 2.419726 2.786254 2.416372 1.397218 7 C 2.521263 1.399393 2.418578 2.796617 2.423622 8 H 2.716706 2.148371 3.397955 3.882230 3.412290 9 H 4.670987 3.403515 3.873993 3.402534 2.156850 10 H 5.388623 3.889145 3.404112 2.157968 1.087514 11 H 4.662646 3.410182 2.155508 1.087694 2.158862 12 H 2.709176 2.158771 1.089831 2.156606 3.404670 13 C 1.541680 2.503060 3.246586 4.460871 5.001917 14 C 2.536798 2.944082 3.820755 4.720424 4.904634 15 C 3.305476 3.848425 4.962455 5.820191 5.773169 16 C 4.536898 4.776568 5.841642 6.458936 6.165024 17 C 5.081876 4.973888 5.803603 6.167774 5.783251 18 C 4.619746 4.312270 4.864294 5.142786 4.914681 19 C 3.420154 3.257281 3.765777 4.316113 4.416570 20 H 3.524104 3.165152 3.250699 3.711061 4.052981 21 H 5.439993 4.926125 5.241416 5.267310 4.978066 22 H 6.130028 5.933691 6.732066 6.956643 6.428976 23 H 5.314537 5.637194 6.790218 7.411716 7.031266 24 H 3.326084 4.184054 5.400978 6.396537 6.405672 25 O 2.347762 3.698471 4.492803 5.791752 6.360768 26 H 3.194529 4.416774 5.174210 6.405279 6.934545 27 H 2.152492 2.775466 3.020124 4.197867 4.974168 28 O 1.420075 2.391215 3.663602 4.797729 4.993433 29 H 1.913491 3.200308 4.385857 5.609625 5.894829 30 H 1.103267 2.143774 2.666553 4.042321 4.805275 6 7 8 9 10 6 C 0.000000 7 C 1.395383 0.000000 8 H 2.164059 1.085677 0.000000 9 H 1.087743 2.152134 2.491459 0.000000 10 H 2.159255 3.408676 4.312044 2.486566 0.000000 11 H 3.404080 3.884295 4.969885 4.303718 2.488505 12 H 3.875909 3.405888 4.295894 4.963620 4.303378 13 C 4.555216 3.375150 3.498054 5.379973 6.045596 14 C 4.259938 3.230861 3.165927 4.872946 5.855526 15 C 4.852278 3.776841 3.292338 5.227866 6.691298 16 C 5.171405 4.369927 3.812518 5.298519 6.940264 17 C 4.955280 4.486121 4.173637 5.021305 6.410835 18 C 4.373900 4.034994 4.071651 4.646411 5.530659 19 C 3.995398 3.387489 3.592893 4.569612 5.218105 20 H 3.987406 3.558032 4.053997 4.712470 4.815182 21 H 4.650011 4.612517 4.798945 4.855191 5.409762 22 H 5.593028 5.302854 4.952217 5.479647 6.927294 23 H 5.929688 5.125948 4.401673 5.924242 7.781657 24 H 5.421651 4.198827 3.571624 5.803664 7.376447 25 O 5.828046 4.539899 4.439022 6.599080 7.423209 26 H 6.391879 5.156055 5.009476 7.110493 7.965078 27 H 4.830337 3.850806 4.229415 5.752721 5.967808 28 O 4.147600 2.764786 2.413304 4.782564 6.050878 29 H 5.073242 3.679582 3.272258 5.698063 6.963096 30 H 4.532281 3.370306 3.680800 5.475836 5.873355 11 12 13 14 15 11 H 0.000000 12 H 2.480751 0.000000 13 C 5.236798 3.293137 0.000000 14 C 5.578857 4.189228 1.505419 0.000000 15 C 6.763044 5.421554 2.528206 1.400876 0.000000 16 C 7.400733 6.433781 3.809313 2.425071 1.395957 17 C 7.019949 6.454925 4.310081 2.805267 2.421517 18 C 5.888150 5.462880 3.801892 2.426998 2.792623 19 C 5.065705 4.225717 2.516011 1.400872 2.416882 20 H 4.295700 3.584714 2.711990 2.157026 3.403239 21 H 5.877100 5.847705 4.668023 3.410027 3.880127 22 H 7.782294 7.433380 5.397442 3.892682 3.406880 23 H 8.386661 7.400906 4.679839 3.408361 2.153471 24 H 7.361888 5.779412 2.733610 2.156280 1.086004 25 O 6.540588 4.369296 1.436389 2.447014 2.882161 26 H 7.131441 5.059815 1.959494 2.495932 2.773017 27 H 4.788102 2.806409 1.101655 2.140122 3.398873 28 O 5.761683 4.018563 2.422343 3.004329 3.152349 29 H 6.529599 4.572770 2.434358 3.130718 3.107579 30 H 4.740126 2.462037 2.137971 3.451934 4.276086 16 17 18 19 20 16 C 0.000000 17 C 1.396499 0.000000 18 C 2.415887 1.397067 0.000000 19 C 2.788000 2.418455 1.394704 0.000000 20 H 3.876774 3.404808 2.155648 1.088804 0.000000 21 H 3.403138 2.158540 1.087511 2.153242 2.479085 22 H 2.158086 1.087416 2.158750 3.404491 4.303448 23 H 1.087656 2.157002 3.402642 3.875652 4.964423 24 H 2.155588 3.405089 3.878591 3.401606 4.300598 25 O 4.250227 5.058415 4.824910 3.675952 3.995973 26 H 4.012759 4.809574 4.656008 3.639471 4.047106 27 H 4.549533 4.792154 4.000298 2.616499 2.379756 28 O 4.330821 5.168854 5.080037 4.124064 4.528586 29 H 4.384689 5.385122 5.399008 4.426553 4.892333 30 H 5.567120 6.118660 5.575942 4.289250 4.203799 21 22 23 24 25 21 H 0.000000 22 H 2.488908 0.000000 23 H 4.303523 2.486407 0.000000 24 H 4.966094 4.303015 2.479176 0.000000 25 O 5.771123 6.116765 4.902259 2.591438 0.000000 26 H 5.596781 5.823394 4.627254 2.549052 0.973888 27 H 4.682256 5.858778 5.504736 3.748024 2.089507 28 O 6.015921 6.148887 4.861014 2.818069 2.685685 29 H 6.398739 6.377543 4.823886 2.503499 2.144889 30 H 6.345386 7.181008 6.332054 4.182746 2.575706 26 27 28 29 30 26 H 0.000000 27 H 2.445083 0.000000 28 O 3.496601 3.350491 0.000000 29 H 2.925012 3.413985 0.977075 0.000000 30 H 3.506369 2.388939 2.076637 2.333129 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.418846 -1.807883 -0.172376 2 6 0 1.440421 -0.707683 -0.205444 3 6 0 2.418455 -0.640502 0.793759 4 6 0 3.319834 0.424924 0.829976 5 6 0 3.248598 1.431219 -0.136082 6 6 0 2.278980 1.360934 -1.139635 7 6 0 1.370306 0.302446 -1.171375 8 1 0 0.611464 0.241442 -1.945412 9 1 0 2.224278 2.139823 -1.896948 10 1 0 3.953823 2.258790 -0.114385 11 1 0 4.079997 0.466008 1.606856 12 1 0 2.487727 -1.435006 1.536521 13 6 0 -0.722771 -1.460823 0.803860 14 6 0 -1.356894 -0.128245 0.506524 15 6 0 -2.332193 -0.003378 -0.491301 16 6 0 -2.879140 1.246379 -0.787363 17 6 0 -2.455793 2.382072 -0.093687 18 6 0 -1.482702 2.263063 0.901667 19 6 0 -0.939678 1.014005 1.201966 20 1 0 -0.175493 0.924545 1.972363 21 1 0 -1.149634 3.142907 1.447214 22 1 0 -2.882960 3.354638 -0.326318 23 1 0 -3.635431 1.333795 -1.564137 24 1 0 -2.655702 -0.882589 -1.040604 25 8 0 -1.644761 -2.553218 0.663082 26 1 0 -2.480189 -2.281215 1.083239 27 1 0 -0.304023 -1.447022 1.822734 28 8 0 -0.110719 -2.012507 -1.474030 29 1 0 -0.869828 -2.612001 -1.336061 30 1 0 0.882188 -2.737486 0.199578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7413879 0.4875481 0.3653150 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.1763084751 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000259 -0.000042 Ang= -0.03 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(RHF) = -688.014689561 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1294098768 words. Actual scratch disk usage= 1278993744 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050497106D+00 E2= -0.2900941342D+00 alpha-beta T2 = 0.5395176650D+00 E2= -0.1566749822D+01 beta-beta T2 = 0.1050497106D+00 E2= -0.2900941342D+00 ANorm= 0.1322730920D+01 E2 = -0.2146938091D+01 EUMP2 = -0.69016162765212D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.41D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=9.79D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.28D-06 Max=1.88D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.99D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=4.54D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.86D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=6.04D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.41D-09 Max=2.13D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.58D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.23D-10 Max=2.13D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.40D-10 Max=7.49D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.02D-10 Max=1.47D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.04D-11 Max=6.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000045382 0.000007976 -0.000054684 2 6 -0.000040102 0.000020239 0.000047892 3 6 0.000034956 -0.000016207 -0.000011341 4 6 0.000015776 0.000000891 -0.000012668 5 6 -0.000013955 -0.000004110 0.000012570 6 6 -0.000006547 -0.000003979 0.000018975 7 6 0.000008346 0.000004469 -0.000025446 8 1 -0.000001076 0.000003205 -0.000000143 9 1 0.000000465 0.000006130 0.000002789 10 1 0.000004651 -0.000009104 0.000002902 11 1 0.000000200 0.000004042 0.000006611 12 1 -0.000007626 0.000018513 0.000000961 13 6 0.000039841 0.000046544 0.000011323 14 6 -0.000046655 -0.000009694 -0.000033091 15 6 0.000014277 0.000061095 0.000023726 16 6 -0.000004933 -0.000025544 -0.000000685 17 6 -0.000017226 0.000007826 0.000020713 18 6 0.000017736 -0.000025615 -0.000013448 19 6 0.000010416 0.000007146 0.000003379 20 1 0.000006217 -0.000010582 -0.000006745 21 1 -0.000000346 0.000006416 0.000006267 22 1 0.000001025 -0.000001608 0.000002673 23 1 -0.000004206 0.000002286 -0.000002141 24 1 0.000000361 -0.000024689 -0.000022243 25 8 -0.000059453 -0.000021728 0.000043455 26 1 0.000049049 0.000008609 -0.000027323 27 1 0.000004131 -0.000030605 0.000005037 28 8 0.000055202 -0.000015266 -0.000010427 29 1 -0.000009856 0.000003333 0.000019682 30 1 -0.000005287 -0.000009991 -0.000008571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061095 RMS 0.000022047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047484 RMS 0.000010729 Search for a local minimum. Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -9.15D-07 DEPred=-7.41D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.54D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00335 0.00566 0.00616 0.01095 0.01385 Eigenvalues --- 0.01807 0.01953 0.02615 0.02818 0.02832 Eigenvalues --- 0.02837 0.02844 0.02850 0.02852 0.02857 Eigenvalues --- 0.02859 0.02861 0.02863 0.02863 0.02865 Eigenvalues --- 0.02867 0.02869 0.02945 0.05414 0.05815 Eigenvalues --- 0.06119 0.07194 0.08063 0.08536 0.15669 Eigenvalues --- 0.15881 0.15986 0.15999 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16022 0.16040 Eigenvalues --- 0.16417 0.17527 0.20364 0.21468 0.21998 Eigenvalues --- 0.22001 0.22087 0.22138 0.23490 0.23642 Eigenvalues --- 0.24972 0.25774 0.29076 0.30776 0.31727 Eigenvalues --- 0.32208 0.32897 0.33228 0.33239 0.33245 Eigenvalues --- 0.33255 0.33289 0.33322 0.33351 0.33389 Eigenvalues --- 0.33938 0.34568 0.36144 0.44873 0.46591 Eigenvalues --- 0.50473 0.50485 0.50570 0.50876 0.52587 Eigenvalues --- 0.55994 0.56317 0.56571 0.56708 0.56794 Eigenvalues --- 0.56881 0.56997 0.59356 0.59652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.89600704D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37986 -0.35425 -0.05516 0.02988 -0.00032 Iteration 1 RMS(Cart)= 0.00120560 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83783 0.00004 -0.00001 0.00017 0.00016 2.83799 R2 2.91335 0.00001 0.00015 0.00005 0.00020 2.91356 R3 2.68355 -0.00005 -0.00011 -0.00006 -0.00017 2.68338 R4 2.08487 0.00000 0.00001 -0.00004 -0.00003 2.08485 R5 2.64526 0.00003 0.00003 0.00008 0.00011 2.64537 R6 2.64447 -0.00001 -0.00005 0.00000 -0.00004 2.64443 R7 2.63813 0.00001 -0.00002 0.00005 0.00003 2.63816 R8 2.05948 0.00000 0.00002 -0.00003 -0.00001 2.05947 R9 2.63952 0.00002 0.00003 0.00006 0.00009 2.63960 R10 2.05544 0.00000 0.00001 -0.00001 0.00000 2.05545 R11 2.64036 0.00000 -0.00002 0.00003 0.00001 2.64037 R12 2.05510 0.00000 0.00001 -0.00001 0.00000 2.05511 R13 2.63689 0.00002 0.00000 0.00006 0.00006 2.63695 R14 2.05554 0.00000 0.00002 -0.00002 0.00000 2.05553 R15 2.05163 0.00000 0.00003 -0.00003 0.00000 2.05163 R16 2.84483 0.00001 0.00005 0.00005 0.00010 2.84493 R17 2.71438 -0.00001 0.00000 -0.00003 -0.00004 2.71434 R18 2.08183 0.00001 0.00000 0.00000 0.00000 2.08183 R19 2.64727 -0.00001 -0.00004 -0.00001 -0.00006 2.64722 R20 2.64726 0.00001 0.00002 0.00006 0.00008 2.64735 R21 2.63798 0.00003 0.00002 0.00007 0.00009 2.63807 R22 2.05225 0.00000 0.00001 0.00001 0.00002 2.05227 R23 2.63900 0.00001 -0.00002 0.00004 0.00002 2.63902 R24 2.05537 0.00000 0.00001 -0.00001 0.00000 2.05537 R25 2.64007 0.00001 0.00000 0.00006 0.00006 2.64014 R26 2.05492 0.00000 0.00002 -0.00002 0.00000 2.05492 R27 2.63561 0.00001 -0.00003 0.00004 0.00001 2.63562 R28 2.05510 0.00000 0.00002 -0.00002 0.00000 2.05510 R29 2.05754 0.00000 -0.00001 0.00001 0.00000 2.05754 R30 1.84038 0.00000 0.00000 0.00002 0.00001 1.84040 R31 1.84640 -0.00002 -0.00002 -0.00001 -0.00002 1.84638 A1 1.93131 0.00000 -0.00005 0.00013 0.00008 1.93139 A2 1.91672 -0.00001 -0.00018 0.00012 -0.00006 1.91666 A3 1.91669 0.00001 0.00008 -0.00003 0.00005 1.91673 A4 1.91423 0.00001 0.00001 0.00006 0.00006 1.91429 A5 1.86209 -0.00001 0.00010 -0.00029 -0.00019 1.86189 A6 1.92221 0.00000 0.00006 0.00001 0.00007 1.92228 A7 2.08833 0.00000 -0.00008 -0.00005 -0.00013 2.08820 A8 2.10592 0.00000 0.00004 0.00004 0.00008 2.10600 A9 2.08642 0.00000 0.00003 -0.00001 0.00003 2.08644 A10 2.10165 -0.00001 -0.00003 0.00000 -0.00004 2.10161 A11 2.08968 0.00000 0.00003 -0.00003 0.00001 2.08969 A12 2.09168 0.00001 0.00000 0.00003 0.00003 2.09171 A13 2.09319 0.00000 0.00000 0.00000 -0.00001 2.09318 A14 2.09278 0.00001 0.00001 0.00005 0.00005 2.09283 A15 2.09720 -0.00001 0.00000 -0.00004 -0.00005 2.09715 A16 2.08969 0.00000 0.00002 0.00000 0.00002 2.08971 A17 2.09598 0.00000 0.00000 -0.00002 -0.00002 2.09596 A18 2.09743 0.00000 -0.00002 0.00002 0.00000 2.09743 A19 2.10181 -0.00001 -0.00002 -0.00001 -0.00003 2.10178 A20 2.09317 0.00000 0.00000 -0.00001 -0.00001 2.09317 A21 2.08816 0.00001 0.00001 0.00002 0.00003 2.08819 A22 2.09350 0.00001 0.00000 0.00002 0.00002 2.09352 A23 2.07896 0.00000 -0.00005 -0.00002 -0.00007 2.07889 A24 2.11064 0.00000 0.00005 0.00000 0.00005 2.11069 A25 1.96722 0.00001 0.00005 0.00010 0.00016 1.96738 A26 1.81527 -0.00001 -0.00007 -0.00010 -0.00017 1.81510 A27 1.88283 0.00001 0.00003 0.00013 0.00016 1.88299 A28 1.96434 -0.00001 0.00000 -0.00013 -0.00012 1.96422 A29 1.90889 -0.00001 -0.00015 0.00007 -0.00008 1.90881 A30 1.92213 0.00000 0.00014 -0.00008 0.00006 1.92220 A31 2.10929 0.00001 0.00006 0.00002 0.00009 2.10938 A32 2.09239 -0.00002 -0.00005 -0.00002 -0.00008 2.09232 A33 2.08091 0.00000 -0.00001 0.00000 -0.00002 2.08089 A34 2.09861 0.00000 0.00001 0.00001 0.00002 2.09863 A35 2.08921 0.00001 0.00006 0.00001 0.00007 2.08929 A36 2.09533 -0.00001 -0.00007 -0.00002 -0.00009 2.09523 A37 2.09896 0.00000 0.00000 0.00000 0.00001 2.09896 A38 2.08962 0.00000 -0.00002 -0.00002 -0.00005 2.08957 A39 2.09460 0.00000 0.00002 0.00002 0.00004 2.09464 A40 2.08952 -0.00001 -0.00002 -0.00002 -0.00004 2.08948 A41 2.09671 0.00001 0.00005 0.00002 0.00007 2.09677 A42 2.09696 0.00000 -0.00003 0.00000 -0.00003 2.09693 A43 2.09541 0.00000 0.00001 0.00001 0.00002 2.09544 A44 2.09648 0.00000 -0.00001 0.00000 -0.00001 2.09647 A45 2.09128 0.00000 0.00000 -0.00001 -0.00001 2.09127 A46 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A47 2.08667 0.00000 0.00002 0.00001 0.00003 2.08670 A48 2.09347 0.00000 -0.00002 -0.00001 -0.00003 2.09344 A49 1.87123 0.00002 0.00003 0.00013 0.00015 1.87138 A50 1.82214 0.00002 0.00002 0.00035 0.00037 1.82251 D1 1.42274 0.00000 -0.00022 -0.00038 -0.00060 1.42214 D2 -1.64241 0.00000 -0.00007 -0.00009 -0.00016 -1.64257 D3 -2.74468 0.00000 -0.00036 -0.00015 -0.00052 -2.74520 D4 0.47334 0.00000 -0.00021 0.00014 -0.00007 0.47327 D5 -0.62842 0.00000 -0.00036 -0.00009 -0.00044 -0.62886 D6 2.58961 0.00001 -0.00021 0.00021 0.00000 2.58961 D7 0.94937 0.00000 0.00083 -0.00003 0.00081 0.95017 D8 3.08215 -0.00001 0.00082 -0.00019 0.00063 3.08278 D9 -1.15993 -0.00001 0.00097 -0.00027 0.00070 -1.15923 D10 -1.16786 0.00001 0.00109 -0.00029 0.00079 -1.16707 D11 0.96491 0.00000 0.00108 -0.00046 0.00062 0.96553 D12 3.00603 0.00001 0.00122 -0.00054 0.00068 3.00671 D13 3.03374 0.00001 0.00096 -0.00017 0.00079 3.03453 D14 -1.11667 0.00000 0.00095 -0.00033 0.00062 -1.11605 D15 0.92444 0.00000 0.00110 -0.00042 0.00068 0.92512 D16 -2.96362 0.00001 0.00005 0.00058 0.00062 -2.96300 D17 -0.83763 0.00001 -0.00013 0.00085 0.00072 -0.83692 D18 1.20661 0.00000 0.00003 0.00053 0.00056 1.20717 D19 -3.06624 0.00001 0.00022 0.00045 0.00067 -3.06556 D20 0.09543 0.00002 0.00022 0.00059 0.00081 0.09624 D21 -0.00022 0.00001 0.00007 0.00016 0.00023 0.00002 D22 -3.12173 0.00001 0.00007 0.00030 0.00037 -3.12137 D23 3.07436 -0.00001 -0.00022 -0.00046 -0.00068 3.07369 D24 -0.08040 -0.00001 -0.00011 -0.00039 -0.00051 -0.08091 D25 0.00912 -0.00001 -0.00007 -0.00016 -0.00023 0.00890 D26 3.13754 0.00000 0.00004 -0.00010 -0.00006 3.13749 D27 -0.00088 0.00000 -0.00001 0.00002 0.00001 -0.00087 D28 -3.13569 0.00000 0.00004 0.00002 0.00006 -3.13564 D29 3.12061 0.00000 0.00000 -0.00013 -0.00013 3.12048 D30 -0.01420 0.00000 0.00004 -0.00012 -0.00008 -0.01428 D31 -0.00689 -0.00001 -0.00007 -0.00019 -0.00026 -0.00716 D32 -3.13421 0.00000 0.00002 -0.00016 -0.00014 -3.13435 D33 3.12790 -0.00001 -0.00012 -0.00019 -0.00031 3.12759 D34 0.00058 0.00000 -0.00003 -0.00016 -0.00019 0.00039 D35 0.01589 0.00001 0.00008 0.00019 0.00027 0.01616 D36 -3.13542 0.00001 -0.00001 0.00016 0.00015 -3.13527 D37 -3.13999 0.00000 -0.00001 0.00015 0.00015 -3.13985 D38 -0.00812 0.00000 -0.00009 0.00012 0.00003 -0.00809 D39 -0.01702 0.00000 -0.00001 -0.00002 -0.00003 -0.01705 D40 3.13798 0.00000 -0.00012 -0.00008 -0.00020 3.13779 D41 3.13426 0.00000 0.00008 0.00002 0.00009 3.13435 D42 0.00608 0.00000 -0.00003 -0.00005 -0.00008 0.00600 D43 1.42703 -0.00002 0.00135 -0.00101 0.00034 1.42738 D44 -1.67725 -0.00001 0.00141 -0.00081 0.00061 -1.67665 D45 -0.61941 -0.00001 0.00140 -0.00087 0.00053 -0.61887 D46 2.55949 -0.00001 0.00146 -0.00066 0.00080 2.56029 D47 -2.76181 0.00000 0.00132 -0.00073 0.00059 -2.76122 D48 0.41708 0.00000 0.00138 -0.00052 0.00086 0.41794 D49 -2.89896 -0.00003 -0.00168 -0.00256 -0.00424 -2.90319 D50 -0.76427 -0.00003 -0.00166 -0.00257 -0.00422 -0.76850 D51 1.37068 -0.00004 -0.00175 -0.00262 -0.00437 1.36631 D52 -3.10369 0.00000 0.00003 0.00018 0.00021 -3.10348 D53 0.02875 0.00002 0.00017 0.00067 0.00084 0.02959 D54 0.00084 0.00000 -0.00003 -0.00002 -0.00005 0.00079 D55 3.13328 0.00002 0.00011 0.00047 0.00058 3.13386 D56 3.09940 0.00000 0.00000 -0.00018 -0.00018 3.09922 D57 -0.02712 -0.00001 -0.00017 -0.00038 -0.00054 -0.02766 D58 -0.00549 0.00000 0.00006 0.00001 0.00008 -0.00542 D59 -3.13202 -0.00001 -0.00011 -0.00018 -0.00029 -3.13230 D60 0.00296 0.00000 0.00004 0.00018 0.00022 0.00318 D61 3.14093 0.00000 0.00013 0.00007 0.00020 3.14113 D62 -3.12945 -0.00001 -0.00010 -0.00032 -0.00041 -3.12986 D63 0.00853 -0.00001 -0.00001 -0.00043 -0.00044 0.00809 D64 -0.00213 -0.00001 -0.00008 -0.00033 -0.00041 -0.00254 D65 3.14113 0.00000 0.00009 -0.00010 -0.00001 3.14112 D66 -3.14010 -0.00001 -0.00017 -0.00022 -0.00038 -3.14048 D67 0.00317 0.00000 0.00000 0.00002 0.00001 0.00318 D68 -0.00251 0.00001 0.00011 0.00032 0.00043 -0.00207 D69 -3.13957 0.00000 -0.00005 0.00002 -0.00003 -3.13959 D70 3.13742 0.00000 -0.00006 0.00009 0.00003 3.13745 D71 0.00036 -0.00001 -0.00021 -0.00021 -0.00042 -0.00007 D72 0.00635 0.00000 -0.00010 -0.00017 -0.00027 0.00609 D73 3.13282 0.00000 0.00007 0.00002 0.00010 3.13291 D74 -3.13976 0.00000 0.00006 0.00013 0.00019 -3.13957 D75 -0.01330 0.00001 0.00023 0.00033 0.00055 -0.01274 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007347 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-2.988562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412142 0.037665 0.171664 2 6 0 0.016046 0.206300 1.601216 3 6 0 1.364492 0.437799 1.897418 4 6 0 1.795034 0.506660 3.223638 5 6 0 0.876819 0.345001 4.263759 6 6 0 -0.471085 0.123466 3.969974 7 6 0 -0.901663 0.043658 2.645053 8 1 0 -1.946379 -0.131712 2.407350 9 1 0 -1.189857 0.003019 4.777464 10 1 0 1.208212 0.404867 5.297822 11 1 0 2.843747 0.692441 3.444472 12 1 0 2.078506 0.583758 1.087109 13 6 0 -0.145684 -1.402603 -0.309728 14 6 0 -0.777724 -2.439469 0.580150 15 6 0 -2.131771 -2.772514 0.445952 16 6 0 -2.715825 -3.702630 1.307691 17 6 0 -1.955830 -4.305304 2.312392 18 6 0 -0.605169 -3.976034 2.450905 19 6 0 -0.019443 -3.050997 1.586931 20 1 0 1.031293 -2.789692 1.701672 21 1 0 -0.006784 -4.442801 3.229846 22 1 0 -2.412968 -5.029224 2.982793 23 1 0 -3.767989 -3.954649 1.196186 24 1 0 -2.728700 -2.297818 -0.327205 25 8 0 -0.675041 -1.426237 -1.644786 26 1 0 -0.732671 -2.359934 -1.915639 27 1 0 0.945058 -1.555752 -0.331521 28 8 0 -1.794574 0.336236 0.044805 29 1 0 -2.024575 0.044667 -0.858930 30 1 0 0.181392 0.703454 -0.477650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501799 0.000000 3 C 2.508936 1.399869 0.000000 4 C 3.795541 2.426370 1.396055 0.000000 5 C 4.301292 2.801661 2.417851 1.396819 0.000000 6 C 3.799736 2.419747 2.786330 2.416433 1.397223 7 C 2.521373 1.399371 2.418628 2.796660 2.423636 8 H 2.716775 2.148305 3.397976 3.882270 3.412324 9 H 4.671128 3.403539 3.874067 3.402588 2.156849 10 H 5.388681 3.889163 3.404153 2.157999 1.087516 11 H 4.662705 3.410252 2.155554 1.087695 2.158877 12 H 2.709167 2.158825 1.089826 2.156631 3.404726 13 C 1.541788 2.503284 3.246414 4.460533 5.001641 14 C 2.537066 2.944951 3.821382 4.720889 4.905075 15 C 3.305974 3.849816 4.963539 5.821368 5.774614 16 C 4.537325 4.777971 5.842937 6.460405 6.166745 17 C 5.082034 4.974800 5.804633 6.168821 5.784209 18 C 4.619738 4.312748 4.864960 5.143213 4.914679 19 C 3.420091 3.257521 3.766082 4.316024 4.416050 20 H 3.523972 3.164931 3.250545 3.710205 4.051476 21 H 5.439795 4.926165 5.241758 5.267235 4.977227 22 H 6.130180 5.934608 6.733170 6.957823 6.430075 23 H 5.315066 5.638835 6.791737 7.413574 7.033580 24 H 3.327129 4.186053 5.402478 6.398262 6.407902 25 O 2.347683 3.698554 4.492386 5.791280 6.360539 26 H 3.195004 4.417510 5.173471 6.404594 6.934846 27 H 2.152711 2.775492 3.019659 4.197042 4.973340 28 O 1.419985 2.391159 3.663630 4.797845 4.993595 29 H 1.913665 3.200402 4.386089 5.609832 5.894932 30 H 1.103253 2.143872 2.666692 4.042537 4.805525 6 7 8 9 10 6 C 0.000000 7 C 1.395415 0.000000 8 H 2.164117 1.085675 0.000000 9 H 1.087741 2.152181 2.491569 0.000000 10 H 2.159260 3.408698 4.312098 2.486562 0.000000 11 H 3.404114 3.884338 4.969925 4.303735 2.488490 12 H 3.875976 3.405922 4.295886 4.963686 4.303431 13 C 4.555285 3.375486 3.498597 5.380111 6.045213 14 C 4.260701 3.231889 3.167042 4.873710 5.855819 15 C 4.854206 3.778894 3.294737 5.229989 6.692674 16 C 5.173550 4.372001 3.814807 5.300918 6.941955 17 C 4.956415 4.487249 4.174683 5.022444 6.411682 18 C 4.373951 4.035285 4.071800 4.646246 5.530423 19 C 3.995008 3.387451 3.592826 4.569068 5.217360 20 H 3.986079 3.557269 4.053317 4.710970 4.813398 21 H 4.649103 4.612061 4.798335 4.853875 5.408570 22 H 5.594251 5.303983 4.953227 5.480904 6.928321 23 H 5.932496 5.128500 4.404547 5.927517 7.784046 24 H 5.424499 4.201773 3.575169 5.806852 7.378666 25 O 5.828268 4.540338 4.439809 6.599477 7.422896 26 H 6.393445 5.158074 5.012613 7.112678 7.965247 27 H 4.829916 3.850777 4.229623 5.752335 5.966806 28 O 4.147752 2.764812 2.413222 4.782759 6.051085 29 H 5.073249 3.679515 3.271974 5.698020 6.963207 30 H 4.532491 3.370403 3.680780 5.476053 5.873636 11 12 13 14 15 11 H 0.000000 12 H 2.480839 0.000000 13 C 5.236404 3.292994 0.000000 14 C 5.579270 4.189864 1.505473 0.000000 15 C 6.764083 5.422369 2.528290 1.400847 0.000000 16 C 7.402116 6.434858 3.809435 2.425104 1.396005 17 C 7.021040 6.456014 4.310199 2.805341 2.421570 18 C 5.888706 5.463859 3.801943 2.427042 2.792636 19 C 5.065732 4.226423 2.516039 1.400916 2.416882 20 H 4.295066 3.585319 2.712014 2.157085 3.403249 21 H 5.877270 5.848595 4.668049 3.410070 3.880141 22 H 7.783550 7.434549 5.397560 3.892756 3.406960 23 H 8.388402 7.402064 4.679937 3.408366 2.153487 24 H 7.363379 5.780398 2.733804 2.156307 1.086016 25 O 6.539970 4.368679 1.436370 2.446941 2.881962 26 H 7.130115 5.058116 1.959588 2.497462 2.775754 27 H 4.787223 2.806193 1.101657 2.140112 3.398802 28 O 5.761826 4.018509 2.422415 3.004183 3.152610 29 H 6.529888 4.573069 2.434429 3.129939 3.106560 30 H 4.740390 2.462081 2.137909 3.452073 4.276227 16 17 18 19 20 16 C 0.000000 17 C 1.396507 0.000000 18 C 2.415897 1.397101 0.000000 19 C 2.788024 2.418507 1.394712 0.000000 20 H 3.876799 3.404844 2.155636 1.088803 0.000000 21 H 3.403151 2.158566 1.087513 2.153242 2.479050 22 H 2.158134 1.087416 2.158761 3.404523 4.303453 23 H 1.087656 2.157034 3.402677 3.875677 4.964449 24 H 2.155585 3.405114 3.878619 3.401656 4.300678 25 O 4.250163 5.058528 4.825042 3.676091 3.996169 26 H 4.015668 4.812154 4.657761 3.640639 4.047369 27 H 4.549524 4.792229 4.000358 2.616577 2.379899 28 O 4.330822 5.168351 5.079339 4.123420 4.527932 29 H 4.383413 5.383703 5.397755 4.425599 4.891687 30 H 5.567305 6.118800 5.576085 4.289374 4.204028 21 22 23 24 25 21 H 0.000000 22 H 2.488905 0.000000 23 H 4.303572 2.486516 0.000000 24 H 4.966124 4.303063 2.479099 0.000000 25 O 5.771331 6.116894 4.902073 2.590982 0.000000 26 H 5.598326 5.826074 4.630305 2.551687 0.973896 27 H 4.682349 5.858841 5.504672 3.747956 2.089536 28 O 6.014971 6.148361 4.861249 2.819437 2.685960 29 H 6.397417 6.376053 4.822605 2.503150 2.145313 30 H 6.345462 7.181154 6.332240 4.183169 2.575125 26 27 28 29 30 26 H 0.000000 27 H 2.443546 0.000000 28 O 3.498616 3.350645 0.000000 29 H 2.927073 3.414414 0.977062 0.000000 30 H 3.505377 2.389258 2.076596 2.333595 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.419050 -1.807661 -0.173017 2 6 0 1.440949 -0.707647 -0.206032 3 6 0 2.418843 -0.640784 0.793411 4 6 0 3.320027 0.424805 0.830256 5 6 0 3.248732 1.431567 -0.135378 6 6 0 2.279476 1.361426 -1.139299 7 6 0 1.370983 0.302759 -1.171653 8 1 0 0.612282 0.241887 -1.945834 9 1 0 2.224850 2.140595 -1.896327 10 1 0 3.953724 2.259324 -0.113104 11 1 0 4.080120 0.465695 1.607215 12 1 0 2.488209 -1.435692 1.535726 13 6 0 -0.722302 -1.460725 0.803743 14 6 0 -1.357152 -0.128392 0.506589 15 6 0 -2.333318 -0.003998 -0.490406 16 6 0 -2.880727 1.245613 -0.786452 17 6 0 -2.456761 2.381670 -0.093733 18 6 0 -1.482927 2.263085 0.900991 19 6 0 -0.939437 1.014209 1.201241 20 1 0 -0.174764 0.925124 1.971195 21 1 0 -1.149338 3.143197 1.445790 22 1 0 -2.884230 3.354118 -0.326302 23 1 0 -3.637836 1.332560 -1.562483 24 1 0 -2.657668 -0.883501 -1.038770 25 8 0 -1.643972 -2.553408 0.663293 26 1 0 -2.478164 -2.283298 1.087131 27 1 0 -0.303270 -1.446645 1.822499 28 8 0 -0.110810 -2.011702 -1.474545 29 1 0 -0.870458 -2.610567 -1.336901 30 1 0 0.882182 -2.737480 0.198615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414914 0.4874093 0.3652380 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.1295923821 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000040 -0.000069 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(RHF) = -688.014707014 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1294229016 words. Actual scratch disk usage= 1279178776 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050488082D+00 E2= -0.2900892716D+00 alpha-beta T2 = 0.5395210953D+00 E2= -0.1566742471D+01 beta-beta T2 = 0.1050488082D+00 E2= -0.2900892716D+00 ANorm= 0.1322731534D+01 E2 = -0.2146921014D+01 EUMP2 = -0.69016162802858D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.41D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=9.79D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.28D-06 Max=1.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.99D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-08 Max=1.54D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=5.99D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.39D-09 Max=2.12D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.57D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.21D-10 Max=2.12D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.39D-10 Max=7.53D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.02D-10 Max=1.48D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.04D-11 Max=6.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000001336 -0.000043084 -0.000031392 2 6 0.000015607 -0.000014909 -0.000000450 3 6 -0.000003232 -0.000013561 0.000011975 4 6 -0.000016458 0.000004994 -0.000004483 5 6 -0.000005054 0.000006986 -0.000011413 6 6 0.000005363 -0.000003507 -0.000002361 7 6 0.000006996 -0.000009813 -0.000013170 8 1 -0.000004955 0.000000514 0.000004938 9 1 -0.000001638 0.000005040 0.000000910 10 1 0.000003676 -0.000006221 0.000001374 11 1 0.000001697 -0.000001368 0.000002045 12 1 -0.000004392 0.000006881 -0.000000666 13 6 0.000005911 0.000034459 0.000025255 14 6 -0.000003691 0.000013552 0.000007895 15 6 -0.000020318 0.000028379 0.000032676 16 6 0.000019702 -0.000010576 -0.000018342 17 6 0.000012638 0.000013992 0.000004051 18 6 -0.000006382 -0.000011430 -0.000005377 19 6 -0.000013878 0.000005500 -0.000013787 20 1 0.000005412 0.000000050 -0.000002255 21 1 0.000000947 -0.000000050 0.000000839 22 1 -0.000003695 0.000000434 0.000001113 23 1 -0.000004903 0.000005271 0.000005033 24 1 0.000012588 -0.000016863 -0.000013965 25 8 -0.000042923 -0.000002478 0.000019902 26 1 0.000026242 0.000013767 -0.000004054 27 1 0.000006089 -0.000002571 0.000008913 28 8 -0.000007009 -0.000014007 -0.000006584 29 1 0.000012616 0.000010902 0.000010258 30 1 0.000001710 -0.000000285 -0.000008879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043084 RMS 0.000013229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082778 RMS 0.000010651 Search for a local minimum. Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.76D-07 DEPred=-2.99D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.37D-03 DXMaxT set to 1.37D+00 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.00559 0.00619 0.00783 0.01455 Eigenvalues --- 0.01833 0.01958 0.02516 0.02815 0.02824 Eigenvalues --- 0.02837 0.02844 0.02850 0.02852 0.02856 Eigenvalues --- 0.02859 0.02861 0.02863 0.02863 0.02864 Eigenvalues --- 0.02866 0.02868 0.02946 0.05519 0.05852 Eigenvalues --- 0.06122 0.07252 0.08104 0.08503 0.15765 Eigenvalues --- 0.15967 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16011 0.16018 0.16094 Eigenvalues --- 0.16632 0.17880 0.20508 0.21617 0.22000 Eigenvalues --- 0.22005 0.22076 0.22161 0.23525 0.23647 Eigenvalues --- 0.25014 0.25727 0.29005 0.31267 0.31845 Eigenvalues --- 0.32217 0.33227 0.33238 0.33244 0.33255 Eigenvalues --- 0.33268 0.33297 0.33322 0.33396 0.33422 Eigenvalues --- 0.34004 0.35818 0.37051 0.44997 0.47421 Eigenvalues --- 0.50476 0.50579 0.50593 0.50856 0.53980 Eigenvalues --- 0.56177 0.56321 0.56572 0.56713 0.56799 Eigenvalues --- 0.56898 0.57069 0.59302 0.59672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.31108535D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30001 -0.19647 -0.20210 0.09040 0.00815 Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 -0.00001 0.00007 -0.00007 0.00000 2.83799 R2 2.91356 -0.00008 -0.00003 -0.00014 -0.00017 2.91339 R3 2.68338 -0.00001 -0.00007 -0.00003 -0.00010 2.68328 R4 2.08485 0.00001 -0.00001 0.00003 0.00003 2.08487 R5 2.64537 -0.00001 0.00001 -0.00001 0.00000 2.64537 R6 2.64443 -0.00001 -0.00003 0.00000 -0.00004 2.64439 R7 2.63816 -0.00001 -0.00001 -0.00001 -0.00002 2.63814 R8 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R9 2.63960 -0.00001 0.00001 -0.00001 0.00000 2.63961 R10 2.05545 0.00000 0.00001 0.00000 0.00001 2.05545 R11 2.64037 -0.00001 -0.00002 0.00000 -0.00002 2.64035 R12 2.05511 0.00000 0.00001 0.00000 0.00001 2.05512 R13 2.63695 -0.00001 -0.00001 0.00001 0.00000 2.63695 R14 2.05553 0.00000 0.00001 -0.00001 0.00000 2.05554 R15 2.05163 0.00000 0.00002 -0.00001 0.00000 2.05163 R16 2.84493 -0.00002 -0.00004 0.00004 0.00000 2.84493 R17 2.71434 -0.00001 0.00000 -0.00001 -0.00002 2.71433 R18 2.08183 0.00001 0.00002 -0.00001 0.00002 2.08185 R19 2.64722 -0.00001 -0.00003 -0.00001 -0.00004 2.64718 R20 2.64735 -0.00002 -0.00001 -0.00001 -0.00001 2.64733 R21 2.63807 -0.00001 0.00000 0.00000 0.00000 2.63807 R22 2.05227 0.00000 0.00002 -0.00004 -0.00002 2.05226 R23 2.63902 0.00000 0.00000 0.00000 0.00000 2.63901 R24 2.05537 0.00000 0.00001 0.00000 0.00001 2.05538 R25 2.64014 -0.00001 -0.00001 0.00000 -0.00001 2.64013 R26 2.05492 0.00000 0.00001 0.00000 0.00001 2.05493 R27 2.63562 0.00000 -0.00002 0.00001 0.00000 2.63562 R28 2.05510 0.00000 0.00001 0.00000 0.00001 2.05511 R29 2.05754 0.00000 0.00001 0.00001 0.00001 2.05755 R30 1.84040 -0.00001 -0.00002 -0.00001 -0.00002 1.84037 R31 1.84638 -0.00002 -0.00002 -0.00002 -0.00004 1.84634 A1 1.93139 -0.00004 -0.00013 -0.00004 -0.00017 1.93121 A2 1.91666 0.00001 -0.00004 -0.00002 -0.00005 1.91660 A3 1.91673 0.00002 0.00010 0.00003 0.00013 1.91686 A4 1.91429 0.00001 0.00004 -0.00005 -0.00001 1.91428 A5 1.86189 0.00001 -0.00006 0.00010 0.00005 1.86194 A6 1.92228 -0.00001 0.00008 -0.00002 0.00007 1.92234 A7 2.08820 0.00002 -0.00002 0.00001 -0.00001 2.08819 A8 2.10600 -0.00002 -0.00002 -0.00001 -0.00003 2.10597 A9 2.08644 0.00000 0.00002 0.00000 0.00003 2.08647 A10 2.10161 0.00000 -0.00003 0.00000 -0.00003 2.10159 A11 2.08969 0.00000 0.00001 -0.00002 -0.00001 2.08968 A12 2.09171 0.00000 0.00002 0.00001 0.00003 2.09174 A13 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A14 2.09283 0.00000 0.00002 0.00001 0.00003 2.09286 A15 2.09715 0.00000 -0.00002 -0.00001 -0.00003 2.09712 A16 2.08971 0.00000 0.00002 -0.00001 0.00001 2.08972 A17 2.09596 0.00000 -0.00001 -0.00001 -0.00002 2.09593 A18 2.09743 0.00000 -0.00001 0.00002 0.00001 2.09744 A19 2.10178 0.00000 -0.00002 0.00001 -0.00001 2.10177 A20 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A21 2.08819 0.00000 0.00002 -0.00001 0.00001 2.08821 A22 2.09352 0.00000 0.00001 -0.00001 0.00000 2.09352 A23 2.07889 0.00001 -0.00001 0.00003 0.00001 2.07891 A24 2.11069 -0.00001 0.00000 -0.00002 -0.00001 2.11068 A25 1.96738 -0.00003 -0.00003 -0.00001 -0.00004 1.96734 A26 1.81510 -0.00001 -0.00005 -0.00006 -0.00011 1.81499 A27 1.88299 0.00001 0.00009 -0.00010 -0.00001 1.88298 A28 1.96422 0.00001 -0.00010 0.00013 0.00004 1.96425 A29 1.90881 0.00000 -0.00004 0.00002 -0.00002 1.90879 A30 1.92220 0.00001 0.00014 0.00000 0.00014 1.92234 A31 2.10938 0.00001 0.00003 0.00002 0.00005 2.10943 A32 2.09232 -0.00001 -0.00004 -0.00001 -0.00006 2.09226 A33 2.08089 0.00001 0.00001 -0.00001 0.00000 2.08089 A34 2.09863 -0.00001 -0.00002 0.00000 -0.00002 2.09862 A35 2.08929 0.00000 0.00005 -0.00005 0.00000 2.08929 A36 2.09523 0.00001 -0.00003 0.00005 0.00002 2.09526 A37 2.09896 0.00000 0.00001 0.00000 0.00002 2.09898 A38 2.08957 0.00000 -0.00003 0.00001 -0.00002 2.08955 A39 2.09464 0.00000 0.00001 -0.00001 0.00000 2.09464 A40 2.08948 0.00000 -0.00001 0.00000 0.00000 2.08948 A41 2.09677 0.00000 0.00002 -0.00002 0.00000 2.09677 A42 2.09693 0.00000 -0.00002 0.00002 0.00000 2.09693 A43 2.09544 -0.00001 -0.00001 -0.00001 -0.00002 2.09542 A44 2.09647 0.00000 0.00001 0.00001 0.00001 2.09649 A45 2.09127 0.00000 0.00000 0.00001 0.00001 2.09128 A46 2.10295 0.00000 0.00000 0.00002 0.00002 2.10297 A47 2.08670 0.00000 0.00001 -0.00002 -0.00001 2.08669 A48 2.09344 0.00000 -0.00001 0.00000 -0.00001 2.09343 A49 1.87138 0.00000 0.00003 0.00000 0.00003 1.87141 A50 1.82251 -0.00001 0.00013 -0.00012 0.00001 1.82252 D1 1.42214 0.00001 -0.00027 0.00014 -0.00014 1.42200 D2 -1.64257 0.00001 -0.00004 0.00013 0.00009 -1.64248 D3 -2.74520 0.00000 -0.00033 0.00003 -0.00030 -2.74550 D4 0.47327 0.00000 -0.00009 0.00003 -0.00006 0.47321 D5 -0.62886 0.00000 -0.00019 0.00002 -0.00017 -0.62903 D6 2.58961 0.00001 0.00005 0.00002 0.00007 2.58968 D7 0.95017 -0.00001 0.00030 -0.00046 -0.00016 0.95001 D8 3.08278 -0.00001 0.00013 -0.00034 -0.00021 3.08257 D9 -1.15923 -0.00001 0.00031 -0.00041 -0.00011 -1.15933 D10 -1.16707 0.00000 0.00040 -0.00038 0.00002 -1.16705 D11 0.96553 0.00000 0.00023 -0.00026 -0.00002 0.96551 D12 3.00671 0.00000 0.00041 -0.00033 0.00008 3.00679 D13 3.03453 -0.00001 0.00031 -0.00039 -0.00008 3.03445 D14 -1.11605 -0.00001 0.00014 -0.00027 -0.00013 -1.11618 D15 0.92512 0.00000 0.00032 -0.00034 -0.00002 0.92510 D16 -2.96300 0.00001 0.00014 -0.00028 -0.00014 -2.96314 D17 -0.83692 -0.00002 -0.00002 -0.00038 -0.00040 -0.83731 D18 1.20717 -0.00001 -0.00001 -0.00030 -0.00031 1.20686 D19 -3.06556 0.00000 0.00036 -0.00007 0.00028 -3.06528 D20 0.09624 0.00000 0.00046 0.00005 0.00050 0.09674 D21 0.00002 0.00000 0.00012 -0.00007 0.00005 0.00007 D22 -3.12137 0.00000 0.00022 0.00005 0.00027 -3.12109 D23 3.07369 0.00000 -0.00036 0.00007 -0.00029 3.07339 D24 -0.08091 0.00000 -0.00030 -0.00002 -0.00032 -0.08123 D25 0.00890 0.00000 -0.00013 0.00007 -0.00006 0.00884 D26 3.13749 0.00000 -0.00006 -0.00002 -0.00008 3.13740 D27 -0.00087 0.00000 0.00002 0.00004 0.00006 -0.00082 D28 -3.13564 0.00000 0.00003 -0.00001 0.00002 -3.13562 D29 3.12048 0.00000 -0.00008 -0.00008 -0.00016 3.12032 D30 -0.01428 0.00000 -0.00008 -0.00013 -0.00020 -0.01448 D31 -0.00716 0.00000 -0.00015 -0.00001 -0.00015 -0.00731 D32 -3.13435 0.00000 -0.00010 -0.00008 -0.00018 -3.13453 D33 3.12759 0.00000 -0.00016 0.00004 -0.00011 3.12747 D34 0.00039 0.00000 -0.00011 -0.00003 -0.00014 0.00025 D35 0.01616 0.00000 0.00014 0.00000 0.00015 0.01630 D36 -3.13527 0.00000 0.00012 0.00004 0.00016 -3.13511 D37 -3.13985 0.00000 0.00009 0.00008 0.00017 -3.13967 D38 -0.00809 0.00000 0.00007 0.00012 0.00019 -0.00790 D39 -0.01705 0.00000 0.00000 -0.00003 -0.00004 -0.01709 D40 3.13779 0.00000 -0.00007 0.00006 -0.00001 3.13777 D41 3.13435 0.00000 0.00002 -0.00007 -0.00005 3.13430 D42 0.00600 0.00000 -0.00005 0.00002 -0.00003 0.00597 D43 1.42738 -0.00001 -0.00037 0.00013 -0.00024 1.42714 D44 -1.67665 -0.00001 -0.00038 0.00035 -0.00003 -1.67668 D45 -0.61887 0.00001 -0.00022 0.00012 -0.00009 -0.61897 D46 2.56029 0.00001 -0.00023 0.00034 0.00011 2.56040 D47 -2.76122 -0.00001 -0.00030 0.00001 -0.00029 -2.76151 D48 0.41794 -0.00001 -0.00031 0.00023 -0.00009 0.41786 D49 -2.90319 0.00000 -0.00109 -0.00144 -0.00254 -2.90573 D50 -0.76850 -0.00003 -0.00121 -0.00142 -0.00263 -0.77113 D51 1.36631 -0.00001 -0.00124 -0.00129 -0.00253 1.36378 D52 -3.10348 0.00000 0.00010 0.00010 0.00019 -3.10328 D53 0.02959 0.00001 0.00040 0.00043 0.00083 0.03042 D54 0.00079 0.00000 0.00011 -0.00012 -0.00001 0.00078 D55 3.13386 0.00001 0.00042 0.00021 0.00063 3.13449 D56 3.09922 0.00000 -0.00010 -0.00012 -0.00022 3.09900 D57 -0.02766 0.00000 -0.00018 -0.00017 -0.00034 -0.02800 D58 -0.00542 0.00000 -0.00012 0.00009 -0.00002 -0.00544 D59 -3.13230 0.00000 -0.00019 0.00005 -0.00014 -3.13244 D60 0.00318 0.00000 0.00007 0.00014 0.00021 0.00339 D61 3.14113 0.00000 0.00005 -0.00005 0.00001 3.14114 D62 -3.12986 -0.00001 -0.00024 -0.00019 -0.00043 -3.13029 D63 0.00809 -0.00001 -0.00026 -0.00038 -0.00063 0.00746 D64 -0.00254 -0.00001 -0.00024 -0.00014 -0.00038 -0.00292 D65 3.14112 0.00000 -0.00005 -0.00008 -0.00013 3.14099 D66 -3.14048 0.00000 -0.00023 0.00005 -0.00018 -3.14066 D67 0.00318 0.00000 -0.00003 0.00011 0.00008 0.00326 D68 -0.00207 0.00001 0.00024 0.00012 0.00035 -0.00172 D69 -3.13959 0.00000 0.00006 0.00002 0.00009 -3.13951 D70 3.13745 0.00000 0.00004 0.00006 0.00010 3.13755 D71 -0.00007 0.00000 -0.00014 -0.00004 -0.00017 -0.00024 D72 0.00609 0.00000 -0.00006 -0.00009 -0.00015 0.00593 D73 3.13291 0.00000 0.00002 -0.00005 -0.00003 3.13288 D74 -3.13957 0.00000 0.00012 0.00000 0.00012 -3.13946 D75 -0.01274 0.00000 0.00019 0.00005 0.00024 -0.01251 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003714 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.034837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412304 0.037764 0.171406 2 6 0 0.015808 0.206240 1.600997 3 6 0 1.364271 0.437520 1.897296 4 6 0 1.794766 0.505888 3.223547 5 6 0 0.876512 0.343887 4.263581 6 6 0 -0.471414 0.122690 3.969694 7 6 0 -0.901953 0.043386 2.644729 8 1 0 -1.946695 -0.131732 2.406941 9 1 0 -1.190233 0.002128 4.777128 10 1 0 1.207931 0.403205 5.297673 11 1 0 2.843482 0.691515 3.444514 12 1 0 2.078265 0.583892 1.087045 13 6 0 -0.145759 -1.402435 -0.309854 14 6 0 -0.777686 -2.439244 0.580169 15 6 0 -2.131760 -2.772230 0.446311 16 6 0 -2.715679 -3.702131 1.308374 17 6 0 -1.955586 -4.304451 2.313211 18 6 0 -0.604833 -3.975386 2.451251 19 6 0 -0.019244 -3.050592 1.586928 20 1 0 1.031571 -2.789414 1.701310 21 1 0 -0.006336 -4.441933 3.230244 22 1 0 -2.412666 -5.028116 2.983934 23 1 0 -3.767885 -3.954115 1.197121 24 1 0 -2.728661 -2.298106 -0.327205 25 8 0 -0.675279 -1.426087 -1.644838 26 1 0 -0.730706 -2.359644 -1.916587 27 1 0 0.945004 -1.555496 -0.331627 28 8 0 -1.794724 0.336173 0.044619 29 1 0 -2.024675 0.044853 -0.859186 30 1 0 0.181194 0.703595 -0.477922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501798 0.000000 3 C 2.508929 1.399871 0.000000 4 C 3.795506 2.426345 1.396044 0.000000 5 C 4.301239 2.801626 2.417846 1.396820 0.000000 6 C 3.799697 2.419729 2.786340 2.416432 1.397212 7 C 2.521333 1.399351 2.418630 2.796647 2.423618 8 H 2.716745 2.148298 3.397982 3.882259 3.412305 9 H 4.671094 3.403528 3.874079 3.402588 2.156842 10 H 5.388629 3.889134 3.404142 2.157989 1.087521 11 H 4.662700 3.410248 2.155565 1.087699 2.158862 12 H 2.709167 2.158819 1.089825 2.156640 3.404731 13 C 1.541697 2.503056 3.246096 4.460073 5.001099 14 C 2.536959 2.944538 3.820808 4.720038 4.904050 15 C 3.305778 3.849238 4.962871 5.820370 5.773339 16 C 4.537075 4.777239 5.842049 6.459058 6.165010 17 C 5.081720 4.973929 5.803509 6.167107 5.782021 18 C 4.619539 4.312090 4.863947 5.141627 4.912743 19 C 3.419962 3.257050 3.765284 4.314823 4.414672 20 H 3.523964 3.164772 3.249954 3.709270 4.050537 21 H 5.439576 4.925489 5.240646 5.265448 4.975065 22 H 6.129837 5.933673 6.731954 6.955939 6.427644 23 H 5.314801 5.638084 6.790856 7.412227 7.031815 24 H 3.327222 4.185907 5.402236 6.397782 6.407239 25 O 2.347500 3.698316 4.492161 5.790926 6.360054 26 H 3.195099 4.417515 5.172887 6.403925 6.934458 27 H 2.152628 2.775276 3.019271 4.196506 4.972754 28 O 1.419932 2.391071 3.663596 4.797793 4.993516 29 H 1.913611 3.200331 4.386039 5.609759 5.894833 30 H 1.103267 2.143974 2.666858 4.042719 4.805696 6 7 8 9 10 6 C 0.000000 7 C 1.395416 0.000000 8 H 2.164112 1.085677 0.000000 9 H 1.087744 2.152192 2.491574 0.000000 10 H 2.159262 3.408693 4.312094 2.486568 0.000000 11 H 3.404102 3.884329 4.969918 4.303716 2.488443 12 H 3.875981 3.405911 4.295875 4.963692 4.303431 13 C 4.554842 3.375173 3.498433 5.379694 6.044599 14 C 4.259834 3.231300 3.166747 4.872879 5.854659 15 C 4.852993 3.777984 3.294017 5.228720 6.691236 16 C 5.171906 4.370852 3.813914 5.299129 6.939957 17 C 4.954420 4.485948 4.173781 5.020286 6.409124 18 C 4.372379 4.034383 4.071392 4.644676 5.528136 19 C 3.993964 3.386860 3.592663 4.568116 5.215774 20 H 3.985584 3.557150 4.053549 4.710602 4.812250 21 H 4.647458 4.611187 4.797984 4.852230 5.405929 22 H 5.592047 5.302588 4.952234 5.478434 6.925414 23 H 5.930786 5.127294 4.403522 5.925588 7.781999 24 H 5.423906 4.201409 3.574940 5.806207 7.377878 25 O 5.827799 4.539947 4.439456 6.598987 7.422348 26 H 6.393553 5.158438 5.013493 7.113013 7.964747 27 H 4.829484 3.850503 4.229513 5.751940 5.966126 28 O 4.147642 2.764658 2.413005 4.782638 6.051033 29 H 5.073141 3.679393 3.271827 5.697908 6.963122 30 H 4.532619 3.370465 3.680777 5.476168 5.873834 11 12 13 14 15 11 H 0.000000 12 H 2.480887 0.000000 13 C 5.235978 3.292887 0.000000 14 C 5.578439 4.189598 1.505472 0.000000 15 C 6.763120 5.422030 2.528305 1.400826 0.000000 16 C 7.400777 6.434352 3.809430 2.425074 1.396005 17 C 7.019300 6.455333 4.310179 2.805330 2.421580 18 C 5.887055 5.463249 3.801912 2.427048 2.792647 19 C 5.064502 4.225979 2.515991 1.400909 2.416862 20 H 4.294025 3.584980 2.711937 2.157079 3.403232 21 H 5.875343 5.847886 4.668006 3.410080 3.880157 22 H 7.781606 7.433793 5.397543 3.892750 3.406972 23 H 8.387063 7.401560 4.679940 3.408336 2.153479 24 H 7.362912 5.780359 2.733846 2.156282 1.086007 25 O 6.539681 4.368662 1.436361 2.446964 2.882073 26 H 7.129221 5.057324 1.959592 2.498467 2.777853 27 H 4.786703 2.806046 1.101665 2.140104 3.398839 28 O 5.761814 4.018464 2.422291 3.004016 3.152320 29 H 6.529852 4.573018 2.434488 3.130089 3.106726 30 H 4.740615 2.462180 2.137874 3.452020 4.276134 16 17 18 19 20 16 C 0.000000 17 C 1.396505 0.000000 18 C 2.415887 1.397095 0.000000 19 C 2.787985 2.418485 1.394709 0.000000 20 H 3.876769 3.404830 2.155634 1.088811 0.000000 21 H 3.403150 2.158571 1.087517 2.153249 2.479053 22 H 2.158136 1.087420 2.158761 3.404511 4.303449 23 H 1.087662 2.157039 3.402674 3.875644 4.964425 24 H 2.155592 3.405123 3.878626 3.401630 4.300652 25 O 4.250303 5.058687 4.825126 3.676100 3.996087 26 H 4.017806 4.813917 4.658807 3.641182 4.047160 27 H 4.549533 4.792217 4.000284 2.616475 2.379681 28 O 4.330489 5.167956 5.079100 4.123254 4.527898 29 H 4.383571 5.383801 5.397895 4.425721 4.891815 30 H 5.567149 6.118560 5.575909 4.289254 4.203964 21 22 23 24 25 21 H 0.000000 22 H 2.488916 0.000000 23 H 4.303580 2.486523 0.000000 24 H 4.966135 4.303074 2.479097 0.000000 25 O 5.771416 6.117079 4.902231 2.590937 0.000000 26 H 5.599153 5.827936 4.632707 2.553772 0.973883 27 H 4.682253 5.858838 5.504704 3.747973 2.089638 28 O 6.014717 6.147928 4.860884 2.819559 2.685700 29 H 6.397529 6.376137 4.822751 2.503608 2.145176 30 H 6.345244 7.180882 6.332081 4.183321 2.575031 26 27 28 29 30 26 H 0.000000 27 H 2.442694 0.000000 28 O 3.499413 3.350534 0.000000 29 H 2.928149 3.414444 0.977041 0.000000 30 H 3.504961 2.389205 2.076607 2.333486 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.418518 -1.808028 -0.173165 2 6 0 1.440528 -0.708120 -0.206261 3 6 0 2.418433 -0.641302 0.793177 4 6 0 3.319493 0.424374 0.830125 5 6 0 3.248021 1.431284 -0.135343 6 6 0 2.278835 1.361116 -1.139314 7 6 0 1.370463 0.302348 -1.171780 8 1 0 0.611801 0.241458 -1.946001 9 1 0 2.224175 2.140331 -1.896297 10 1 0 3.952832 2.259196 -0.112863 11 1 0 4.079628 0.465271 1.607050 12 1 0 2.488009 -1.436412 1.535254 13 6 0 -0.722502 -1.460787 0.803731 14 6 0 -1.356916 -0.128217 0.506708 15 6 0 -2.332959 -0.003324 -0.490315 16 6 0 -2.879740 1.246570 -0.786331 17 6 0 -2.455078 2.382438 -0.093732 18 6 0 -1.481503 2.263317 0.901173 19 6 0 -0.938676 1.014154 1.201410 20 1 0 -0.174172 0.924641 1.971494 21 1 0 -1.147423 3.143264 1.445947 22 1 0 -2.881984 3.355121 -0.326373 23 1 0 -3.636778 1.333901 -1.562396 24 1 0 -2.658133 -0.882743 -1.038308 25 8 0 -1.644490 -2.553180 0.663198 26 1 0 -2.477817 -2.283824 1.089180 27 1 0 -0.303284 -1.446855 1.822421 28 8 0 -0.111592 -2.011774 -1.474578 29 1 0 -0.871190 -2.610666 -1.336923 30 1 0 0.881485 -2.737992 0.198355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7413841 0.4876238 0.3653365 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.1861964757 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000039 0.000120 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(RHF) = -688.014702718 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1294229016 words. Actual scratch disk usage= 1279178776 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050488482D+00 E2= -0.2900911538D+00 alpha-beta T2 = 0.5395178424D+00 E2= -0.1566743136D+01 beta-beta T2 = 0.1050488482D+00 E2= -0.2900911538D+00 ANorm= 0.1322730335D+01 E2 = -0.2146925443D+01 EUMP2 = -0.69016162816118D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.43D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=9.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.40D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.29D-06 Max=1.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.00D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=5.98D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.39D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.57D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.21D-10 Max=2.13D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.39D-10 Max=7.53D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.02D-10 Max=1.49D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.04D-11 Max=6.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000021166 -0.000023811 0.000008175 2 6 0.000031840 -0.000004258 -0.000012261 3 6 -0.000012372 -0.000000667 0.000009355 4 6 -0.000007503 0.000004980 0.000004085 5 6 0.000004147 0.000005368 -0.000004224 6 6 0.000000196 -0.000002232 -0.000002475 7 6 -0.000004242 -0.000005766 0.000001364 8 1 -0.000001777 -0.000002219 0.000004440 9 1 -0.000000571 0.000001126 -0.000001034 10 1 0.000000218 -0.000000644 -0.000001084 11 1 0.000000031 -0.000003052 -0.000001158 12 1 -0.000000772 -0.000002004 -0.000000065 13 6 0.000004589 0.000008041 0.000005668 14 6 0.000010177 0.000007599 0.000005451 15 6 -0.000023029 0.000005486 0.000016431 16 6 0.000009577 -0.000003548 -0.000018104 17 6 0.000011160 0.000004629 0.000004369 18 6 -0.000006125 -0.000004183 0.000003915 19 6 -0.000002813 0.000004053 -0.000009898 20 1 0.000000362 0.000001367 0.000000964 21 1 0.000000308 -0.000001150 -0.000002967 22 1 -0.000002429 0.000000877 -0.000001637 23 1 -0.000001234 0.000004634 0.000006005 24 1 0.000008836 -0.000001699 -0.000007288 25 8 -0.000013497 -0.000005025 0.000011801 26 1 0.000008053 0.000002564 -0.000003923 27 1 0.000002589 -0.000002818 -0.000003245 28 8 -0.000031282 0.000009964 -0.000012961 29 1 -0.000003648 0.000004710 -0.000001310 30 1 -0.000001957 -0.000002323 0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031840 RMS 0.000008613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038365 RMS 0.000005570 Search for a local minimum. Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.33D-07 DEPred=-1.03D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.89D-03 DXMaxT set to 1.37D+00 ITU= 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00321 0.00498 0.00597 0.00648 0.01398 Eigenvalues --- 0.01889 0.01956 0.02605 0.02781 0.02823 Eigenvalues --- 0.02837 0.02844 0.02850 0.02851 0.02856 Eigenvalues --- 0.02860 0.02861 0.02862 0.02863 0.02863 Eigenvalues --- 0.02867 0.02872 0.02943 0.05542 0.05930 Eigenvalues --- 0.06147 0.07240 0.08137 0.08541 0.15763 Eigenvalues --- 0.15971 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16032 0.16162 Eigenvalues --- 0.16569 0.17955 0.20763 0.21563 0.22001 Eigenvalues --- 0.22014 0.22073 0.22148 0.23587 0.23696 Eigenvalues --- 0.24881 0.26015 0.28633 0.31412 0.31908 Eigenvalues --- 0.32225 0.33207 0.33229 0.33241 0.33246 Eigenvalues --- 0.33256 0.33300 0.33322 0.33341 0.33411 Eigenvalues --- 0.33948 0.35172 0.35870 0.44951 0.48401 Eigenvalues --- 0.50476 0.50592 0.50673 0.50833 0.54653 Eigenvalues --- 0.56293 0.56446 0.56573 0.56756 0.56797 Eigenvalues --- 0.56954 0.57114 0.59443 0.59694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.10939204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31082 -0.21632 -0.23467 0.13508 0.00510 Iteration 1 RMS(Cart)= 0.00064786 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 0.00000 0.00002 -0.00001 0.00001 2.83799 R2 2.91339 -0.00002 -0.00007 0.00004 -0.00003 2.91335 R3 2.68328 0.00004 -0.00002 0.00009 0.00007 2.68335 R4 2.08487 0.00000 0.00000 -0.00001 0.00000 2.08487 R5 2.64537 -0.00001 0.00000 -0.00002 -0.00002 2.64536 R6 2.64439 0.00001 0.00000 0.00001 0.00001 2.64440 R7 2.63814 0.00000 0.00001 -0.00001 0.00000 2.63814 R8 2.05947 0.00000 -0.00001 0.00001 0.00000 2.05947 R9 2.63961 -0.00001 0.00000 -0.00001 -0.00001 2.63960 R10 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R11 2.64035 0.00000 0.00001 0.00000 0.00000 2.64035 R12 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R13 2.63695 0.00000 0.00001 -0.00001 0.00000 2.63695 R14 2.05554 0.00000 -0.00001 0.00001 0.00000 2.05554 R15 2.05163 0.00000 -0.00001 0.00001 0.00000 2.05163 R16 2.84493 -0.00002 0.00000 -0.00004 -0.00004 2.84489 R17 2.71433 -0.00001 0.00000 -0.00001 -0.00001 2.71432 R18 2.08185 0.00000 0.00000 0.00001 0.00001 2.08186 R19 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R20 2.64733 -0.00001 0.00000 -0.00001 -0.00001 2.64732 R21 2.63807 -0.00001 0.00000 -0.00002 -0.00002 2.63805 R22 2.05226 0.00000 -0.00001 0.00000 -0.00001 2.05225 R23 2.63901 0.00000 0.00001 0.00000 0.00002 2.63903 R24 2.05538 0.00000 0.00000 0.00000 0.00000 2.05539 R25 2.64013 -0.00001 0.00000 -0.00001 -0.00001 2.64012 R26 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R27 2.63562 0.00000 0.00001 0.00000 0.00001 2.63563 R28 2.05511 0.00000 -0.00001 0.00000 0.00000 2.05511 R29 2.05755 0.00000 0.00001 0.00000 0.00000 2.05756 R30 1.84037 0.00000 -0.00001 0.00000 -0.00001 1.84036 R31 1.84634 0.00000 -0.00001 0.00000 -0.00001 1.84634 A1 1.93121 -0.00001 -0.00005 0.00006 0.00001 1.93123 A2 1.91660 0.00000 0.00002 -0.00005 -0.00003 1.91658 A3 1.91686 0.00000 0.00003 -0.00003 0.00000 1.91686 A4 1.91428 0.00001 0.00002 0.00003 0.00005 1.91433 A5 1.86194 0.00000 -0.00001 0.00003 0.00002 1.86196 A6 1.92234 -0.00001 -0.00001 -0.00004 -0.00005 1.92230 A7 2.08819 0.00002 0.00001 0.00003 0.00005 2.08824 A8 2.10597 -0.00001 -0.00002 -0.00001 -0.00004 2.10594 A9 2.08647 0.00000 0.00000 -0.00001 -0.00001 2.08646 A10 2.10159 0.00000 0.00000 0.00001 0.00001 2.10159 A11 2.08968 0.00000 -0.00001 0.00000 -0.00001 2.08967 A12 2.09174 0.00000 0.00001 -0.00001 0.00000 2.09174 A13 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A14 2.09286 0.00000 0.00001 -0.00001 0.00000 2.09285 A15 2.09712 0.00000 -0.00001 0.00001 0.00000 2.09712 A16 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A17 2.09593 0.00000 -0.00001 0.00001 0.00000 2.09593 A18 2.09744 0.00000 0.00001 0.00000 0.00001 2.09745 A19 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A20 2.09317 0.00000 0.00000 0.00001 0.00001 2.09317 A21 2.08821 0.00000 0.00000 -0.00001 0.00000 2.08820 A22 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A23 2.07891 0.00001 0.00002 0.00002 0.00004 2.07895 A24 2.11068 0.00000 -0.00002 -0.00002 -0.00004 2.11064 A25 1.96734 -0.00002 0.00000 -0.00001 -0.00001 1.96733 A26 1.81499 0.00000 -0.00001 -0.00002 -0.00002 1.81497 A27 1.88298 0.00001 -0.00001 0.00004 0.00004 1.88302 A28 1.96425 0.00000 0.00001 -0.00005 -0.00005 1.96421 A29 1.90879 0.00000 0.00002 -0.00002 -0.00001 1.90879 A30 1.92234 0.00000 -0.00001 0.00006 0.00005 1.92239 A31 2.10943 -0.00001 0.00001 -0.00003 -0.00002 2.10940 A32 2.09226 0.00000 -0.00001 0.00001 0.00000 2.09225 A33 2.08089 0.00001 0.00000 0.00002 0.00003 2.08092 A34 2.09862 0.00000 -0.00001 -0.00002 -0.00003 2.09859 A35 2.08929 -0.00001 -0.00001 -0.00004 -0.00004 2.08924 A36 2.09526 0.00001 0.00002 0.00005 0.00007 2.09533 A37 2.09898 0.00000 0.00001 0.00000 0.00001 2.09899 A38 2.08955 0.00000 0.00000 0.00001 0.00000 2.08956 A39 2.09464 0.00000 0.00000 -0.00001 -0.00001 2.09463 A40 2.08948 0.00000 0.00000 0.00001 0.00001 2.08949 A41 2.09677 0.00000 -0.00001 -0.00002 -0.00003 2.09675 A42 2.09693 0.00000 0.00001 0.00000 0.00001 2.09694 A43 2.09542 0.00000 -0.00001 -0.00001 -0.00002 2.09539 A44 2.09649 0.00000 0.00001 0.00001 0.00001 2.09650 A45 2.09128 0.00000 0.00000 0.00000 0.00001 2.09129 A46 2.10297 0.00000 0.00001 -0.00001 0.00000 2.10297 A47 2.08669 0.00000 -0.00001 0.00001 0.00000 2.08670 A48 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A49 1.87141 0.00000 0.00001 0.00002 0.00004 1.87145 A50 1.82252 0.00001 0.00001 0.00006 0.00007 1.82259 D1 1.42200 0.00000 0.00005 0.00036 0.00041 1.42241 D2 -1.64248 0.00000 0.00014 0.00024 0.00037 -1.64211 D3 -2.74550 0.00001 0.00006 0.00040 0.00046 -2.74504 D4 0.47321 0.00000 0.00014 0.00028 0.00042 0.47363 D5 -0.62903 0.00000 0.00008 0.00030 0.00039 -0.62864 D6 2.58968 0.00000 0.00016 0.00018 0.00034 2.59002 D7 0.95001 0.00000 -0.00031 -0.00002 -0.00033 0.94968 D8 3.08257 0.00000 -0.00031 -0.00010 -0.00041 3.08216 D9 -1.15933 0.00000 -0.00033 -0.00002 -0.00035 -1.15968 D10 -1.16705 0.00000 -0.00032 -0.00002 -0.00034 -1.16738 D11 0.96551 -0.00001 -0.00032 -0.00010 -0.00042 0.96509 D12 3.00679 0.00000 -0.00033 -0.00002 -0.00035 3.00644 D13 3.03445 0.00000 -0.00031 0.00000 -0.00032 3.03413 D14 -1.11618 0.00000 -0.00031 -0.00008 -0.00040 -1.11658 D15 0.92510 0.00000 -0.00033 0.00000 -0.00033 0.92477 D16 -2.96314 0.00000 0.00001 -0.00009 -0.00008 -2.96322 D17 -0.83731 0.00000 -0.00002 -0.00003 -0.00005 -0.83737 D18 1.20686 0.00000 -0.00003 0.00000 -0.00003 1.20683 D19 -3.06528 0.00000 0.00010 -0.00019 -0.00009 -3.06537 D20 0.09674 0.00000 0.00019 -0.00020 0.00000 0.09674 D21 0.00007 0.00000 0.00002 -0.00007 -0.00005 0.00002 D22 -3.12109 0.00000 0.00011 -0.00007 0.00003 -3.12106 D23 3.07339 0.00000 -0.00011 0.00018 0.00008 3.07347 D24 -0.08123 0.00000 -0.00013 0.00017 0.00004 -0.08119 D25 0.00884 0.00000 -0.00002 0.00006 0.00003 0.00887 D26 3.13740 0.00000 -0.00004 0.00004 0.00000 3.13740 D27 -0.00082 0.00000 0.00002 0.00001 0.00004 -0.00078 D28 -3.13562 0.00000 0.00000 -0.00002 -0.00002 -3.13564 D29 3.12032 0.00000 -0.00007 0.00002 -0.00005 3.12027 D30 -0.01448 0.00000 -0.00009 -0.00001 -0.00011 -0.01459 D31 -0.00731 0.00000 -0.00006 0.00005 -0.00001 -0.00732 D32 -3.13453 0.00000 -0.00009 0.00002 -0.00007 -3.13460 D33 3.12747 0.00000 -0.00003 0.00008 0.00005 3.12753 D34 0.00025 0.00000 -0.00006 0.00005 -0.00001 0.00024 D35 0.01630 0.00000 0.00005 -0.00006 -0.00001 0.01629 D36 -3.13511 0.00000 0.00007 -0.00004 0.00003 -3.13508 D37 -3.13967 0.00000 0.00008 -0.00003 0.00005 -3.13962 D38 -0.00790 0.00000 0.00010 -0.00001 0.00010 -0.00781 D39 -0.01709 0.00000 -0.00001 0.00000 0.00000 -0.01709 D40 3.13777 0.00000 0.00001 0.00002 0.00003 3.13780 D41 3.13430 0.00000 -0.00003 -0.00001 -0.00005 3.13425 D42 0.00597 0.00000 -0.00001 0.00000 -0.00001 0.00596 D43 1.42714 0.00000 -0.00064 0.00004 -0.00060 1.42654 D44 -1.67668 0.00000 -0.00059 0.00007 -0.00052 -1.67720 D45 -0.61897 0.00000 -0.00063 0.00010 -0.00053 -0.61950 D46 2.56040 0.00000 -0.00058 0.00013 -0.00045 2.55995 D47 -2.76151 0.00000 -0.00064 0.00007 -0.00057 -2.76207 D48 0.41786 0.00000 -0.00058 0.00011 -0.00048 0.41738 D49 -2.90573 0.00000 -0.00055 -0.00041 -0.00097 -2.90670 D50 -0.77113 -0.00001 -0.00056 -0.00046 -0.00102 -0.77215 D51 1.36378 -0.00001 -0.00054 -0.00049 -0.00102 1.36276 D52 -3.10328 0.00000 0.00008 -0.00003 0.00005 -3.10323 D53 0.03042 0.00000 0.00030 0.00006 0.00036 0.03079 D54 0.00078 0.00000 0.00003 -0.00006 -0.00004 0.00075 D55 3.13449 0.00000 0.00025 0.00003 0.00028 3.13476 D56 3.09900 0.00000 -0.00010 0.00002 -0.00007 3.09893 D57 -0.02800 0.00000 -0.00010 0.00000 -0.00010 -0.02811 D58 -0.00544 0.00000 -0.00005 0.00006 0.00001 -0.00543 D59 -3.13244 0.00000 -0.00005 0.00004 -0.00001 -3.13246 D60 0.00339 0.00000 0.00007 0.00005 0.00012 0.00351 D61 3.14114 0.00000 -0.00003 -0.00006 -0.00009 3.14105 D62 -3.13029 0.00000 -0.00015 -0.00004 -0.00019 -3.13048 D63 0.00746 -0.00001 -0.00025 -0.00015 -0.00040 0.00706 D64 -0.00292 0.00000 -0.00015 -0.00003 -0.00018 -0.00310 D65 3.14099 0.00000 -0.00008 0.00000 -0.00007 3.14092 D66 -3.14066 0.00000 -0.00005 0.00008 0.00003 -3.14063 D67 0.00326 0.00000 0.00002 0.00011 0.00013 0.00339 D68 -0.00172 0.00000 0.00013 0.00003 0.00015 -0.00157 D69 -3.13951 0.00000 0.00005 0.00004 0.00009 -3.13941 D70 3.13755 0.00000 0.00006 -0.00001 0.00005 3.13760 D71 -0.00024 0.00000 -0.00002 0.00000 -0.00001 -0.00025 D72 0.00593 0.00000 -0.00003 -0.00004 -0.00007 0.00586 D73 3.13288 0.00000 -0.00003 -0.00002 -0.00005 3.13284 D74 -3.13946 0.00000 0.00004 -0.00005 -0.00001 -3.13947 D75 -0.01251 0.00000 0.00005 -0.00003 0.00002 -0.01249 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002703 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-2.821742D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412105 0.037666 0.171209 2 6 0 0.015794 0.206075 1.600877 3 6 0 1.364145 0.437632 1.897433 4 6 0 1.794389 0.506047 3.223761 5 6 0 0.876000 0.343770 4.263626 6 6 0 -0.471822 0.122258 3.969492 7 6 0 -0.902111 0.042927 2.644447 8 1 0 -1.946784 -0.132407 2.406509 9 1 0 -1.190764 0.001510 4.776790 10 1 0 1.207241 0.403062 5.297776 11 1 0 2.843031 0.691871 3.444917 12 1 0 2.078233 0.584265 1.087311 13 6 0 -0.145722 -1.402558 -0.310013 14 6 0 -0.777582 -2.439256 0.580150 15 6 0 -2.131878 -2.771619 0.446961 16 6 0 -2.715717 -3.701388 1.309207 17 6 0 -1.955368 -4.304083 2.313636 18 6 0 -0.604382 -3.975693 2.450957 19 6 0 -0.018863 -3.051042 1.586425 20 1 0 1.032133 -2.790344 1.700260 21 1 0 -0.005669 -4.442595 3.229570 22 1 0 -2.412438 -5.027594 2.984534 23 1 0 -3.768112 -3.952846 1.198552 24 1 0 -2.728866 -2.297302 -0.326365 25 8 0 -0.675543 -1.426241 -1.644874 26 1 0 -0.730254 -2.359745 -1.916935 27 1 0 0.945029 -1.555726 -0.331964 28 8 0 -1.794476 0.336377 0.044211 29 1 0 -2.024403 0.045186 -0.859640 30 1 0 0.181591 0.703418 -0.478015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501802 0.000000 3 C 2.508961 1.399863 0.000000 4 C 3.795533 2.426342 1.396043 0.000000 5 C 4.301255 2.801633 2.417844 1.396815 0.000000 6 C 3.799694 2.419738 2.786335 2.416427 1.397213 7 C 2.521318 1.399359 2.418623 2.796640 2.423619 8 H 2.716751 2.148330 3.397992 3.882254 3.412292 9 H 4.671081 3.403535 3.874075 3.402586 2.156847 10 H 5.388645 3.889141 3.404138 2.157983 1.087521 11 H 4.662731 3.410242 2.155562 1.087699 2.158858 12 H 2.709205 2.158803 1.089825 2.156641 3.404729 13 C 1.541681 2.503056 3.246354 4.460310 5.001175 14 C 2.536917 2.944335 3.820827 4.720013 4.903832 15 C 3.305410 3.848464 4.962392 5.819732 5.772340 16 C 4.536760 4.776451 5.841470 6.458257 6.163791 17 C 5.081579 4.973433 5.803125 6.166551 5.781145 18 C 4.619661 4.312127 4.864045 5.141723 4.912745 19 C 3.420174 3.257333 3.765672 4.315279 4.415080 20 H 3.524408 3.165651 3.250990 3.710563 4.051900 21 H 5.439807 4.925773 5.240954 5.265862 4.975531 22 H 6.129681 5.933136 6.731498 6.955271 6.426620 23 H 5.314358 5.637059 6.790051 7.411114 7.030175 24 H 3.326716 4.185011 5.401655 6.397030 6.406117 25 O 2.347462 3.698284 4.492470 5.791192 6.360079 26 H 3.195175 4.417581 5.173126 6.404166 6.934579 27 H 2.152647 2.775481 3.019825 4.197082 4.973158 28 O 1.419968 2.391080 3.663546 4.797737 4.993492 29 H 1.913691 3.200380 4.386083 5.609789 5.894858 30 H 1.103264 2.143976 2.666801 4.042675 4.805696 6 7 8 9 10 6 C 0.000000 7 C 1.395416 0.000000 8 H 2.164089 1.085678 0.000000 9 H 1.087744 2.152190 2.491532 0.000000 10 H 2.159269 3.408698 4.312079 2.486583 0.000000 11 H 3.404098 3.884323 4.969914 4.303717 2.488434 12 H 3.875976 3.405902 4.295889 4.963687 4.303426 13 C 4.554730 3.374965 3.498085 5.379506 6.044673 14 C 4.259400 3.230800 3.166098 4.872356 5.854426 15 C 4.851653 3.776630 3.292344 5.227175 6.690196 16 C 5.170344 4.369431 3.812211 5.297270 6.938645 17 C 4.953309 4.485007 4.172719 5.018952 6.408151 18 C 4.372268 4.034277 4.071224 4.644511 5.528097 19 C 3.994247 3.387061 3.592749 4.568353 5.216157 20 H 3.986796 3.558119 4.054301 4.711768 4.813588 21 H 4.647867 4.611495 4.798237 4.852671 5.406388 22 H 5.590806 5.301597 4.951142 5.476911 6.924246 23 H 5.928753 5.125502 4.401381 5.923128 7.780213 24 H 5.422445 4.199932 3.573097 5.804523 7.376711 25 O 5.827560 4.539611 4.438893 6.598613 7.422373 26 H 6.393524 5.158350 5.013298 7.112915 7.964864 27 H 4.829660 3.850537 4.229380 5.752040 5.966539 28 O 4.147662 2.764717 2.413175 4.782668 6.051009 29 H 5.073161 3.679425 3.271895 5.697913 6.963144 30 H 4.532661 3.370524 3.680905 5.476222 5.873835 11 12 13 14 15 11 H 0.000000 12 H 2.480887 0.000000 13 C 5.236294 3.293320 0.000000 14 C 5.578502 4.189817 1.505450 0.000000 15 C 6.762633 5.421903 2.528270 1.400828 0.000000 16 C 7.400112 6.434128 3.809378 2.425050 1.395997 17 C 7.018830 6.455211 4.310128 2.805305 2.421587 18 C 5.887169 5.463439 3.801887 2.427047 2.792676 19 C 5.064960 4.226390 2.515962 1.400902 2.416875 20 H 4.295230 3.585807 2.711916 2.157076 3.403244 21 H 5.875730 5.848183 4.667985 3.410080 3.880185 22 H 7.781014 7.433608 5.397492 3.892725 3.406966 23 H 8.386105 7.401182 4.679898 3.408320 2.153474 24 H 7.362320 5.780147 2.733764 2.156253 1.086004 25 O 6.540087 4.369239 1.436358 2.446905 2.882139 26 H 7.129529 5.057696 1.959613 2.498799 2.778884 27 H 4.787372 2.806787 1.101672 2.140085 3.398893 28 O 5.761740 4.018380 2.422346 3.004238 3.152092 29 H 6.529879 4.573056 2.434645 3.130497 3.106951 30 H 4.740548 2.462051 2.137871 3.451974 4.275932 16 17 18 19 20 16 C 0.000000 17 C 1.396514 0.000000 18 C 2.415900 1.397090 0.000000 19 C 2.787978 2.418471 1.394715 0.000000 20 H 3.876764 3.404820 2.155639 1.088813 0.000000 21 H 3.403166 2.158575 1.087517 2.153258 2.479064 22 H 2.158130 1.087421 2.158765 3.404507 4.303454 23 H 1.087663 2.157040 3.402680 3.875637 4.964420 24 H 2.155626 3.405155 3.878653 3.401618 4.300629 25 O 4.250317 5.058630 4.824998 3.675935 3.995854 26 H 4.018714 4.814467 4.658929 3.641085 4.046668 27 H 4.549546 4.792178 4.000195 2.616347 2.379454 28 O 4.330409 5.168177 5.079636 4.123813 4.528642 29 H 4.383905 5.384291 5.398517 4.426291 4.892415 30 H 5.566944 6.118413 5.575904 4.289296 4.204125 21 22 23 24 25 21 H 0.000000 22 H 2.488936 0.000000 23 H 4.303587 2.486497 0.000000 24 H 4.966161 4.303100 2.479159 0.000000 25 O 5.771250 6.117023 4.902325 2.591013 0.000000 26 H 5.599090 5.828513 4.633877 2.555047 0.973879 27 H 4.682132 5.858806 5.504758 3.747995 2.089678 28 O 6.015390 6.148135 4.860574 2.818985 2.685487 29 H 6.398211 6.376625 4.822959 2.503578 2.145021 30 H 6.345290 7.180719 6.331810 4.183070 2.575206 26 27 28 29 30 26 H 0.000000 27 H 2.442366 0.000000 28 O 3.499677 3.350589 0.000000 29 H 2.928547 3.414511 0.977039 0.000000 30 H 3.504985 2.389121 2.076603 2.333520 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.418431 -1.808156 -0.172917 2 6 0 1.440351 -0.708162 -0.206112 3 6 0 2.418479 -0.641317 0.793094 4 6 0 3.319510 0.424389 0.829855 5 6 0 3.247757 1.431336 -0.135548 6 6 0 2.278321 1.361170 -1.139279 7 6 0 1.369992 0.302359 -1.171566 8 1 0 0.611170 0.241492 -1.945635 9 1 0 2.223454 2.140395 -1.896238 10 1 0 3.952508 2.259302 -0.113171 11 1 0 4.079805 0.465308 1.606621 12 1 0 2.488300 -1.436480 1.535091 13 6 0 -0.722707 -1.460860 0.803795 14 6 0 -1.356895 -0.128212 0.506754 15 6 0 -2.332226 -0.003027 -0.490933 16 6 0 -2.878741 1.246968 -0.786974 17 6 0 -2.454427 2.382653 -0.093844 18 6 0 -1.481619 2.263224 0.901767 19 6 0 -0.939073 1.013942 1.202048 20 1 0 -0.175127 0.924176 1.972660 21 1 0 -1.147877 3.143007 1.447011 22 1 0 -2.881098 3.355416 -0.326580 23 1 0 -3.635168 1.334570 -1.563605 24 1 0 -2.657208 -0.882362 -1.039168 25 8 0 -1.644826 -2.553094 0.662916 26 1 0 -2.477924 -2.284054 1.089536 27 1 0 -0.303704 -1.447057 1.822582 28 8 0 -0.111483 -2.012199 -1.474404 29 1 0 -0.871018 -2.611185 -1.336824 30 1 0 0.881449 -2.738019 0.198783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7412883 0.4877045 0.3653768 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.1991068134 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000019 0.000018 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(RHF) = -688.014702330 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1294229016 words. Actual scratch disk usage= 1279178776 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050488436D+00 E2= -0.2900912286D+00 alpha-beta T2 = 0.5395178373D+00 E2= -0.1566743401D+01 beta-beta T2 = 0.1050488436D+00 E2= -0.2900912286D+00 ANorm= 0.1322730329D+01 E2 = -0.2146925858D+01 EUMP2 = -0.69016162818815D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.43D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=9.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.40D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.29D-06 Max=1.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.00D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=5.99D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.39D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.57D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.22D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.40D-10 Max=7.52D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.02D-10 Max=1.48D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.04D-11 Max=6.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000011112 -0.000006375 0.000003970 2 6 0.000019653 -0.000004390 -0.000009327 3 6 -0.000010307 0.000004030 0.000002936 4 6 -0.000004517 0.000000573 0.000005081 5 6 0.000004537 0.000001343 -0.000003830 6 6 -0.000000186 -0.000000342 -0.000004560 7 6 -0.000003765 -0.000001863 0.000006559 8 1 0.000000366 -0.000001258 0.000000899 9 1 0.000000377 -0.000000695 -0.000001086 10 1 -0.000000847 0.000001850 -0.000000678 11 1 -0.000000369 -0.000001508 -0.000001258 12 1 0.000000209 -0.000003902 0.000000464 13 6 -0.000009322 0.000000515 -0.000001756 14 6 0.000010943 0.000000598 0.000010885 15 6 -0.000013146 -0.000004923 0.000005034 16 6 0.000004910 0.000001368 -0.000008274 17 6 0.000006230 0.000002413 0.000001862 18 6 -0.000005360 -0.000000326 0.000001512 19 6 -0.000004380 0.000002171 -0.000004283 20 1 -0.000000346 0.000001646 0.000000805 21 1 -0.000000451 -0.000000888 -0.000001822 22 1 -0.000000508 -0.000000148 -0.000001683 23 1 -0.000000101 0.000001492 0.000003327 24 1 0.000004260 0.000001527 -0.000000083 25 8 0.000003148 0.000001983 -0.000000457 26 1 0.000001993 -0.000000190 0.000000000 27 1 -0.000000514 0.000003416 -0.000004192 28 8 -0.000015595 0.000004122 -0.000000276 29 1 0.000002507 0.000000079 -0.000001685 30 1 -0.000000529 -0.000002319 0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019653 RMS 0.000004871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013799 RMS 0.000002786 Search for a local minimum. Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -2.70D-08 DEPred=-2.82D-08 R= 9.56D-01 Trust test= 9.56D-01 RLast= 2.74D-03 DXMaxT set to 1.37D+00 ITU= 0 0 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00313 0.00487 0.00571 0.00656 0.01343 Eigenvalues --- 0.01827 0.01962 0.02637 0.02717 0.02823 Eigenvalues --- 0.02837 0.02841 0.02849 0.02851 0.02854 Eigenvalues --- 0.02858 0.02861 0.02863 0.02863 0.02864 Eigenvalues --- 0.02868 0.02881 0.02917 0.05557 0.05935 Eigenvalues --- 0.06204 0.07393 0.08287 0.08615 0.15711 Eigenvalues --- 0.15960 0.15982 0.15998 0.15999 0.16001 Eigenvalues --- 0.16002 0.16006 0.16013 0.16038 0.16046 Eigenvalues --- 0.16584 0.18237 0.20816 0.21628 0.21999 Eigenvalues --- 0.22002 0.22126 0.22182 0.23551 0.23673 Eigenvalues --- 0.24768 0.26013 0.28633 0.31462 0.31959 Eigenvalues --- 0.32269 0.33168 0.33230 0.33241 0.33246 Eigenvalues --- 0.33257 0.33293 0.33322 0.33338 0.33423 Eigenvalues --- 0.33981 0.34999 0.36180 0.44814 0.46678 Eigenvalues --- 0.50478 0.50542 0.50605 0.50869 0.54053 Eigenvalues --- 0.56091 0.56335 0.56573 0.56724 0.56796 Eigenvalues --- 0.56891 0.57009 0.59408 0.59670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24975 -0.22630 -0.09560 0.07623 -0.00407 Iteration 1 RMS(Cart)= 0.00019292 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 0.00000 -0.00001 0.00000 -0.00001 2.83799 R2 2.91335 -0.00001 -0.00003 -0.00002 -0.00004 2.91331 R3 2.68335 0.00001 0.00003 0.00002 0.00004 2.68339 R4 2.08487 0.00000 0.00000 -0.00001 -0.00001 2.08486 R5 2.64536 -0.00001 -0.00001 -0.00001 -0.00002 2.64534 R6 2.64440 0.00000 0.00001 0.00001 0.00001 2.64442 R7 2.63814 0.00000 0.00000 0.00000 0.00000 2.63814 R8 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R9 2.63960 -0.00001 -0.00001 -0.00001 -0.00002 2.63958 R10 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R11 2.64035 0.00000 0.00000 0.00000 0.00000 2.64035 R12 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R13 2.63695 -0.00001 0.00000 -0.00001 -0.00001 2.63694 R14 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R15 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R16 2.84489 0.00000 -0.00002 0.00002 0.00000 2.84489 R17 2.71432 0.00000 0.00000 -0.00001 -0.00001 2.71432 R18 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 R19 2.64718 0.00000 0.00000 0.00001 0.00001 2.64719 R20 2.64732 -0.00001 -0.00001 -0.00001 -0.00002 2.64730 R21 2.63805 -0.00001 -0.00001 -0.00001 -0.00002 2.63803 R22 2.05225 0.00000 0.00000 0.00000 -0.00001 2.05224 R23 2.63903 0.00000 0.00000 0.00000 0.00000 2.63903 R24 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R25 2.64012 -0.00001 -0.00001 -0.00001 -0.00001 2.64010 R26 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R27 2.63563 0.00000 0.00000 0.00000 0.00000 2.63563 R28 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R31 1.84634 0.00000 0.00000 0.00000 0.00000 1.84634 A1 1.93123 0.00000 -0.00001 0.00003 0.00002 1.93125 A2 1.91658 0.00000 0.00000 0.00000 0.00000 1.91657 A3 1.91686 0.00000 0.00000 0.00000 0.00000 1.91686 A4 1.91433 0.00000 0.00001 -0.00001 -0.00001 1.91432 A5 1.86196 0.00000 0.00002 -0.00002 0.00000 1.86195 A6 1.92230 0.00000 -0.00001 0.00001 -0.00001 1.92229 A7 2.08824 0.00001 0.00002 0.00002 0.00004 2.08828 A8 2.10594 -0.00001 -0.00001 -0.00001 -0.00002 2.10591 A9 2.08646 0.00000 0.00000 -0.00001 -0.00001 2.08645 A10 2.10159 0.00000 0.00000 0.00001 0.00001 2.10160 A11 2.08967 0.00000 0.00000 0.00000 -0.00001 2.08966 A12 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A13 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A14 2.09285 0.00000 0.00000 0.00000 -0.00001 2.09285 A15 2.09712 0.00000 0.00000 0.00000 0.00001 2.09713 A16 2.08972 0.00000 0.00000 0.00000 0.00000 2.08971 A17 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A18 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A19 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A20 2.09317 0.00000 0.00000 0.00000 0.00000 2.09318 A21 2.08820 0.00000 0.00000 0.00000 -0.00001 2.08820 A22 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A23 2.07895 0.00000 0.00001 0.00000 0.00001 2.07896 A24 2.11064 0.00000 -0.00001 0.00000 -0.00001 2.11063 A25 1.96733 -0.00001 -0.00001 0.00000 -0.00002 1.96731 A26 1.81497 0.00000 0.00000 0.00001 0.00001 1.81498 A27 1.88302 0.00000 0.00000 -0.00003 -0.00003 1.88299 A28 1.96421 0.00001 0.00000 0.00004 0.00004 1.96425 A29 1.90879 0.00000 0.00000 0.00002 0.00002 1.90881 A30 1.92239 0.00000 0.00001 -0.00005 -0.00004 1.92236 A31 2.10940 0.00000 -0.00001 -0.00001 -0.00002 2.10938 A32 2.09225 0.00000 0.00000 0.00001 0.00001 2.09227 A33 2.08092 0.00000 0.00001 0.00000 0.00001 2.08092 A34 2.09859 0.00000 -0.00001 0.00000 -0.00001 2.09858 A35 2.08924 0.00000 -0.00002 -0.00002 -0.00003 2.08921 A36 2.09533 0.00000 0.00002 0.00002 0.00004 2.09537 A37 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A38 2.08956 0.00000 0.00000 0.00001 0.00001 2.08957 A39 2.09463 0.00000 -0.00001 -0.00001 -0.00001 2.09462 A40 2.08949 0.00000 0.00001 0.00000 0.00001 2.08950 A41 2.09675 0.00000 -0.00001 0.00000 -0.00001 2.09674 A42 2.09694 0.00000 0.00000 0.00000 0.00001 2.09695 A43 2.09539 0.00000 -0.00001 0.00000 -0.00001 2.09539 A44 2.09650 0.00000 0.00000 0.00000 0.00000 2.09650 A45 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A46 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A47 2.08670 0.00000 0.00000 0.00000 0.00000 2.08669 A48 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A49 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A50 1.82259 0.00000 -0.00001 -0.00002 -0.00003 1.82256 D1 1.42241 0.00000 0.00014 0.00009 0.00023 1.42264 D2 -1.64211 0.00000 0.00010 0.00003 0.00013 -1.64197 D3 -2.74504 0.00000 0.00014 0.00009 0.00023 -2.74480 D4 0.47363 0.00000 0.00010 0.00003 0.00014 0.47377 D5 -0.62864 0.00000 0.00012 0.00010 0.00022 -0.62842 D6 2.59002 0.00000 0.00008 0.00004 0.00013 2.59015 D7 0.94968 0.00000 -0.00014 0.00004 -0.00009 0.94959 D8 3.08216 0.00000 -0.00014 0.00010 -0.00004 3.08212 D9 -1.15968 0.00000 -0.00013 0.00004 -0.00009 -1.15977 D10 -1.16738 0.00000 -0.00013 0.00003 -0.00010 -1.16748 D11 0.96509 0.00000 -0.00014 0.00009 -0.00005 0.96504 D12 3.00644 0.00000 -0.00012 0.00003 -0.00010 3.00634 D13 3.03413 0.00000 -0.00013 0.00004 -0.00009 3.03405 D14 -1.11658 0.00000 -0.00014 0.00010 -0.00004 -1.11661 D15 0.92477 0.00000 -0.00012 0.00004 -0.00008 0.92469 D16 -2.96322 0.00000 -0.00007 -0.00006 -0.00013 -2.96335 D17 -0.83737 0.00000 -0.00008 -0.00003 -0.00011 -0.83747 D18 1.20683 0.00000 -0.00006 -0.00006 -0.00012 1.20671 D19 -3.06537 0.00000 -0.00006 -0.00007 -0.00013 -3.06550 D20 0.09674 0.00000 -0.00005 -0.00011 -0.00015 0.09658 D21 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 D22 -3.12106 0.00000 -0.00001 -0.00005 -0.00006 -3.12112 D23 3.07347 0.00000 0.00006 0.00007 0.00013 3.07360 D24 -0.08119 0.00000 0.00004 0.00007 0.00011 -0.08107 D25 0.00887 0.00000 0.00002 0.00001 0.00004 0.00891 D26 3.13740 0.00000 0.00000 0.00002 0.00002 3.13742 D27 -0.00078 0.00000 0.00001 -0.00001 0.00000 -0.00078 D28 -3.13564 0.00000 -0.00001 -0.00001 -0.00002 -3.13566 D29 3.12027 0.00000 -0.00001 0.00003 0.00002 3.12029 D30 -0.01459 0.00000 -0.00003 0.00003 0.00000 -0.01458 D31 -0.00732 0.00000 0.00001 0.00003 0.00004 -0.00727 D32 -3.13460 0.00000 -0.00001 0.00004 0.00003 -3.13457 D33 3.12753 0.00000 0.00003 0.00003 0.00006 3.12759 D34 0.00024 0.00000 0.00001 0.00004 0.00005 0.00029 D35 0.01629 0.00000 -0.00002 -0.00003 -0.00004 0.01625 D36 -3.13508 0.00000 0.00000 -0.00003 -0.00002 -3.13510 D37 -3.13962 0.00000 0.00001 -0.00003 -0.00003 -3.13965 D38 -0.00781 0.00000 0.00002 -0.00003 -0.00001 -0.00782 D39 -0.01709 0.00000 0.00000 0.00001 0.00000 -0.01709 D40 3.13780 0.00000 0.00002 0.00000 0.00002 3.13783 D41 3.13425 0.00000 -0.00002 0.00000 -0.00002 3.13423 D42 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D43 1.42654 0.00000 -0.00016 0.00005 -0.00012 1.42642 D44 -1.67720 0.00000 -0.00016 0.00006 -0.00009 -1.67729 D45 -0.61950 0.00000 -0.00016 0.00001 -0.00015 -0.61965 D46 2.55995 0.00000 -0.00015 0.00002 -0.00013 2.55982 D47 -2.76207 0.00000 -0.00017 0.00003 -0.00015 -2.76222 D48 0.41738 0.00000 -0.00017 0.00004 -0.00013 0.41725 D49 -2.90670 0.00000 -0.00001 -0.00022 -0.00023 -2.90693 D50 -0.77215 -0.00001 -0.00003 -0.00019 -0.00022 -0.77237 D51 1.36276 0.00000 -0.00002 -0.00017 -0.00019 1.36257 D52 -3.10323 0.00000 0.00000 -0.00001 -0.00001 -3.10324 D53 0.03079 0.00000 0.00005 0.00000 0.00005 0.03083 D54 0.00075 0.00000 -0.00001 -0.00003 -0.00003 0.00071 D55 3.13476 0.00000 0.00004 -0.00002 0.00002 3.13479 D56 3.09893 0.00000 -0.00001 0.00002 0.00001 3.09894 D57 -0.02811 0.00000 0.00000 0.00001 0.00001 -0.02809 D58 -0.00543 0.00000 0.00000 0.00003 0.00003 -0.00540 D59 -3.13246 0.00000 0.00001 0.00002 0.00003 -3.13242 D60 0.00351 0.00000 0.00002 0.00001 0.00003 0.00353 D61 3.14105 0.00000 -0.00003 -0.00002 -0.00005 3.14100 D62 -3.13048 0.00000 -0.00003 0.00000 -0.00003 -3.13051 D63 0.00706 0.00000 -0.00008 -0.00003 -0.00011 0.00695 D64 -0.00310 0.00000 -0.00002 0.00000 -0.00002 -0.00312 D65 3.14092 0.00000 -0.00002 0.00002 0.00000 3.14092 D66 -3.14063 0.00000 0.00003 0.00003 0.00006 -3.14057 D67 0.00339 0.00000 0.00003 0.00005 0.00009 0.00347 D68 -0.00157 0.00000 0.00002 0.00001 0.00002 -0.00154 D69 -3.13941 0.00000 0.00003 0.00001 0.00003 -3.13938 D70 3.13760 0.00000 0.00001 -0.00001 0.00000 3.13760 D71 -0.00025 0.00000 0.00002 -0.00001 0.00001 -0.00024 D72 0.00586 0.00000 0.00000 -0.00002 -0.00003 0.00583 D73 3.13284 0.00000 -0.00002 -0.00001 -0.00003 3.13281 D74 -3.13947 0.00000 -0.00001 -0.00003 -0.00004 -3.13951 D75 -0.01249 0.00000 -0.00003 -0.00001 -0.00004 -0.01253 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.643731D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5417 -DE/DX = 0.0 ! ! R3 R(1,28) 1.42 -DE/DX = 0.0 ! ! R4 R(1,30) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3999 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.396 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0898 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3954 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0857 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5054 -DE/DX = 0.0 ! ! R17 R(13,25) 1.4364 -DE/DX = 0.0 ! ! R18 R(13,27) 1.1017 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4008 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,16) 1.396 -DE/DX = 0.0 ! ! R22 R(15,24) 1.086 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3965 -DE/DX = 0.0 ! ! R24 R(16,23) 1.0877 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3971 -DE/DX = 0.0 ! ! R26 R(17,22) 1.0874 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3947 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0875 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0888 -DE/DX = 0.0 ! ! R30 R(25,26) 0.9739 -DE/DX = 0.0 ! ! R31 R(28,29) 0.977 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.6511 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.8117 -DE/DX = 0.0 ! ! A3 A(2,1,30) 109.8281 -DE/DX = 0.0 ! ! A4 A(13,1,28) 109.683 -DE/DX = 0.0 ! ! A5 A(13,1,30) 106.6822 -DE/DX = 0.0 ! ! A6 A(28,1,30) 110.1395 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6473 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6612 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4125 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7292 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.848 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9309 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9118 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1562 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7321 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0878 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.175 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4224 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9301 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6452 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.9501 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1148 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.9308 -DE/DX = 0.0 ! ! A25 A(1,13,14) 112.7197 -DE/DX = 0.0 ! ! A26 A(1,13,25) 103.99 -DE/DX = 0.0 ! ! A27 A(1,13,27) 107.8891 -DE/DX = 0.0 ! ! A28 A(14,13,25) 112.5407 -DE/DX = 0.0 ! ! A29 A(14,13,27) 109.3656 -DE/DX = 0.0 ! ! A30 A(25,13,27) 110.145 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.8598 -DE/DX = 0.0 ! ! A32 A(13,14,19) 119.8773 -DE/DX = 0.0 ! ! A33 A(15,14,19) 119.2279 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.2403 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7047 -DE/DX = 0.0 ! ! A36 A(16,15,24) 120.0536 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.2632 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.7228 -DE/DX = 0.0 ! ! A39 A(17,16,23) 120.0136 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.719 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.1349 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.1459 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0572 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1206 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.8219 -DE/DX = 0.0 ! ! A46 A(14,19,18) 120.4913 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.5589 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.9445 -DE/DX = 0.0 ! ! A49 A(13,25,26) 107.2262 -DE/DX = 0.0 ! ! A50 A(1,28,29) 104.4267 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 81.4983 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -94.0858 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -157.279 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 27.1369 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) -36.0184 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) 148.3974 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 54.4127 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) 176.5947 -DE/DX = 0.0 ! ! D9 D(2,1,13,27) -66.4449 -DE/DX = 0.0 ! ! D10 D(28,1,13,14) -66.8862 -DE/DX = 0.0 ! ! D11 D(28,1,13,25) 55.2958 -DE/DX = 0.0 ! ! D12 D(28,1,13,27) 172.2563 -DE/DX = 0.0 ! ! D13 D(30,1,13,14) 173.843 -DE/DX = 0.0 ! ! D14 D(30,1,13,25) -63.975 -DE/DX = 0.0 ! ! D15 D(30,1,13,27) 52.9854 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -169.7801 -DE/DX = 0.0 ! ! D17 D(13,1,28,29) -47.9775 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 69.1465 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -175.6329 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 5.5426 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) 0.001 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) -178.8236 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 176.0968 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -4.6516 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.5082 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.7598 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0448 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.659 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 178.7784 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -0.8358 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.4192 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.5994 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.194 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.0139 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.9334 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.6268 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.8872 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.4473 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.9793 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.7829 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.5793 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) 0.3415 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 81.7345 -DE/DX = 0.0 ! ! D44 D(1,13,14,19) -96.0964 -DE/DX = 0.0 ! ! D45 D(25,13,14,15) -35.4947 -DE/DX = 0.0 ! ! D46 D(25,13,14,19) 146.6744 -DE/DX = 0.0 ! ! D47 D(27,13,14,15) -158.2551 -DE/DX = 0.0 ! ! D48 D(27,13,14,19) 23.914 -DE/DX = 0.0 ! ! D49 D(1,13,25,26) -166.5414 -DE/DX = 0.0 ! ! D50 D(14,13,25,26) -44.2411 -DE/DX = 0.0 ! ! D51 D(27,13,25,26) 78.0805 -DE/DX = 0.0 ! ! D52 D(13,14,15,16) -177.802 -DE/DX = 0.0 ! ! D53 D(13,14,15,24) 1.7639 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) 0.0428 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) 179.6087 -DE/DX = 0.0 ! ! D56 D(13,14,19,18) 177.5554 -DE/DX = 0.0 ! ! D57 D(13,14,19,20) -1.6103 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) -0.311 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) -179.4767 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) 0.2008 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) 179.969 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) -179.3636 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) 0.4046 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -0.1775 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) 179.9614 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) -179.945 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.194 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) -0.0898 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) -179.8752 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 179.7712 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.0142 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) 0.3358 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) 179.4983 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) -179.8781 -DE/DX = 0.0 ! ! D75 D(21,18,19,20) -0.7156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412105 0.037666 0.171209 2 6 0 0.015794 0.206075 1.600877 3 6 0 1.364145 0.437632 1.897433 4 6 0 1.794389 0.506047 3.223761 5 6 0 0.876000 0.343770 4.263626 6 6 0 -0.471822 0.122258 3.969492 7 6 0 -0.902111 0.042927 2.644447 8 1 0 -1.946784 -0.132407 2.406509 9 1 0 -1.190764 0.001510 4.776790 10 1 0 1.207241 0.403062 5.297776 11 1 0 2.843031 0.691871 3.444917 12 1 0 2.078233 0.584265 1.087311 13 6 0 -0.145722 -1.402558 -0.310013 14 6 0 -0.777582 -2.439256 0.580150 15 6 0 -2.131878 -2.771619 0.446961 16 6 0 -2.715717 -3.701388 1.309207 17 6 0 -1.955368 -4.304083 2.313636 18 6 0 -0.604382 -3.975693 2.450957 19 6 0 -0.018863 -3.051042 1.586425 20 1 0 1.032133 -2.790344 1.700260 21 1 0 -0.005669 -4.442595 3.229570 22 1 0 -2.412438 -5.027594 2.984534 23 1 0 -3.768112 -3.952846 1.198552 24 1 0 -2.728866 -2.297302 -0.326365 25 8 0 -0.675543 -1.426241 -1.644874 26 1 0 -0.730254 -2.359745 -1.916935 27 1 0 0.945029 -1.555726 -0.331964 28 8 0 -1.794476 0.336377 0.044211 29 1 0 -2.024403 0.045186 -0.859640 30 1 0 0.181591 0.703418 -0.478015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501802 0.000000 3 C 2.508961 1.399863 0.000000 4 C 3.795533 2.426342 1.396043 0.000000 5 C 4.301255 2.801633 2.417844 1.396815 0.000000 6 C 3.799694 2.419738 2.786335 2.416427 1.397213 7 C 2.521318 1.399359 2.418623 2.796640 2.423619 8 H 2.716751 2.148330 3.397992 3.882254 3.412292 9 H 4.671081 3.403535 3.874075 3.402586 2.156847 10 H 5.388645 3.889141 3.404138 2.157983 1.087521 11 H 4.662731 3.410242 2.155562 1.087699 2.158858 12 H 2.709205 2.158803 1.089825 2.156641 3.404729 13 C 1.541681 2.503056 3.246354 4.460310 5.001175 14 C 2.536917 2.944335 3.820827 4.720013 4.903832 15 C 3.305410 3.848464 4.962392 5.819732 5.772340 16 C 4.536760 4.776451 5.841470 6.458257 6.163791 17 C 5.081579 4.973433 5.803125 6.166551 5.781145 18 C 4.619661 4.312127 4.864045 5.141723 4.912745 19 C 3.420174 3.257333 3.765672 4.315279 4.415080 20 H 3.524408 3.165651 3.250990 3.710563 4.051900 21 H 5.439807 4.925773 5.240954 5.265862 4.975531 22 H 6.129681 5.933136 6.731498 6.955271 6.426620 23 H 5.314358 5.637059 6.790051 7.411114 7.030175 24 H 3.326716 4.185011 5.401655 6.397030 6.406117 25 O 2.347462 3.698284 4.492470 5.791192 6.360079 26 H 3.195175 4.417581 5.173126 6.404166 6.934579 27 H 2.152647 2.775481 3.019825 4.197082 4.973158 28 O 1.419968 2.391080 3.663546 4.797737 4.993492 29 H 1.913691 3.200380 4.386083 5.609789 5.894858 30 H 1.103264 2.143976 2.666801 4.042675 4.805696 6 7 8 9 10 6 C 0.000000 7 C 1.395416 0.000000 8 H 2.164089 1.085678 0.000000 9 H 1.087744 2.152190 2.491532 0.000000 10 H 2.159269 3.408698 4.312079 2.486583 0.000000 11 H 3.404098 3.884323 4.969914 4.303717 2.488434 12 H 3.875976 3.405902 4.295889 4.963687 4.303426 13 C 4.554730 3.374965 3.498085 5.379506 6.044673 14 C 4.259400 3.230800 3.166098 4.872356 5.854426 15 C 4.851653 3.776630 3.292344 5.227175 6.690196 16 C 5.170344 4.369431 3.812211 5.297270 6.938645 17 C 4.953309 4.485007 4.172719 5.018952 6.408151 18 C 4.372268 4.034277 4.071224 4.644511 5.528097 19 C 3.994247 3.387061 3.592749 4.568353 5.216157 20 H 3.986796 3.558119 4.054301 4.711768 4.813588 21 H 4.647867 4.611495 4.798237 4.852671 5.406388 22 H 5.590806 5.301597 4.951142 5.476911 6.924246 23 H 5.928753 5.125502 4.401381 5.923128 7.780213 24 H 5.422445 4.199932 3.573097 5.804523 7.376711 25 O 5.827560 4.539611 4.438893 6.598613 7.422373 26 H 6.393524 5.158350 5.013298 7.112915 7.964864 27 H 4.829660 3.850537 4.229380 5.752040 5.966539 28 O 4.147662 2.764717 2.413175 4.782668 6.051009 29 H 5.073161 3.679425 3.271895 5.697913 6.963144 30 H 4.532661 3.370524 3.680905 5.476222 5.873835 11 12 13 14 15 11 H 0.000000 12 H 2.480887 0.000000 13 C 5.236294 3.293320 0.000000 14 C 5.578502 4.189817 1.505450 0.000000 15 C 6.762633 5.421903 2.528270 1.400828 0.000000 16 C 7.400112 6.434128 3.809378 2.425050 1.395997 17 C 7.018830 6.455211 4.310128 2.805305 2.421587 18 C 5.887169 5.463439 3.801887 2.427047 2.792676 19 C 5.064960 4.226390 2.515962 1.400902 2.416875 20 H 4.295230 3.585807 2.711916 2.157076 3.403244 21 H 5.875730 5.848183 4.667985 3.410080 3.880185 22 H 7.781014 7.433608 5.397492 3.892725 3.406966 23 H 8.386105 7.401182 4.679898 3.408320 2.153474 24 H 7.362320 5.780147 2.733764 2.156253 1.086004 25 O 6.540087 4.369239 1.436358 2.446905 2.882139 26 H 7.129529 5.057696 1.959613 2.498799 2.778884 27 H 4.787372 2.806787 1.101672 2.140085 3.398893 28 O 5.761740 4.018380 2.422346 3.004238 3.152092 29 H 6.529879 4.573056 2.434645 3.130497 3.106951 30 H 4.740548 2.462051 2.137871 3.451974 4.275932 16 17 18 19 20 16 C 0.000000 17 C 1.396514 0.000000 18 C 2.415900 1.397090 0.000000 19 C 2.787978 2.418471 1.394715 0.000000 20 H 3.876764 3.404820 2.155639 1.088813 0.000000 21 H 3.403166 2.158575 1.087517 2.153258 2.479064 22 H 2.158130 1.087421 2.158765 3.404507 4.303454 23 H 1.087663 2.157040 3.402680 3.875637 4.964420 24 H 2.155626 3.405155 3.878653 3.401618 4.300629 25 O 4.250317 5.058630 4.824998 3.675935 3.995854 26 H 4.018714 4.814467 4.658929 3.641085 4.046668 27 H 4.549546 4.792178 4.000195 2.616347 2.379454 28 O 4.330409 5.168177 5.079636 4.123813 4.528642 29 H 4.383905 5.384291 5.398517 4.426291 4.892415 30 H 5.566944 6.118413 5.575904 4.289296 4.204125 21 22 23 24 25 21 H 0.000000 22 H 2.488936 0.000000 23 H 4.303587 2.486497 0.000000 24 H 4.966161 4.303100 2.479159 0.000000 25 O 5.771250 6.117023 4.902325 2.591013 0.000000 26 H 5.599090 5.828513 4.633877 2.555047 0.973879 27 H 4.682132 5.858806 5.504758 3.747995 2.089678 28 O 6.015390 6.148135 4.860574 2.818985 2.685487 29 H 6.398211 6.376625 4.822959 2.503578 2.145021 30 H 6.345290 7.180719 6.331810 4.183070 2.575206 26 27 28 29 30 26 H 0.000000 27 H 2.442366 0.000000 28 O 3.499677 3.350589 0.000000 29 H 2.928547 3.414511 0.977039 0.000000 30 H 3.504985 2.389121 2.076603 2.333520 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.418431 -1.808156 -0.172917 2 6 0 1.440351 -0.708162 -0.206112 3 6 0 2.418479 -0.641317 0.793094 4 6 0 3.319510 0.424389 0.829855 5 6 0 3.247757 1.431336 -0.135548 6 6 0 2.278321 1.361170 -1.139279 7 6 0 1.369992 0.302359 -1.171566 8 1 0 0.611170 0.241492 -1.945635 9 1 0 2.223454 2.140395 -1.896238 10 1 0 3.952508 2.259302 -0.113171 11 1 0 4.079805 0.465308 1.606621 12 1 0 2.488300 -1.436480 1.535091 13 6 0 -0.722707 -1.460860 0.803795 14 6 0 -1.356895 -0.128212 0.506754 15 6 0 -2.332226 -0.003027 -0.490933 16 6 0 -2.878741 1.246968 -0.786974 17 6 0 -2.454427 2.382653 -0.093844 18 6 0 -1.481619 2.263224 0.901767 19 6 0 -0.939073 1.013942 1.202048 20 1 0 -0.175127 0.924176 1.972660 21 1 0 -1.147877 3.143007 1.447011 22 1 0 -2.881098 3.355416 -0.326580 23 1 0 -3.635168 1.334570 -1.563605 24 1 0 -2.657208 -0.882362 -1.039168 25 8 0 -1.644826 -2.553094 0.662916 26 1 0 -2.477924 -2.284054 1.089536 27 1 0 -0.303704 -1.447057 1.822582 28 8 0 -0.111483 -2.012199 -1.474404 29 1 0 -0.871018 -2.611185 -1.336824 30 1 0 0.881449 -2.738019 0.198783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7412883 0.4877045 0.3653768 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58040 -20.55694 -11.29325 -11.28479 -11.23989 Alpha occ. eigenvalues -- -11.23751 -11.23688 -11.23630 -11.23561 -11.23533 Alpha occ. eigenvalues -- -11.23300 -11.23224 -11.23119 -11.22971 -11.22804 Alpha occ. eigenvalues -- -11.22299 -1.38199 -1.34512 -1.15239 -1.14210 Alpha occ. eigenvalues -- -1.05825 -1.02013 -1.01122 -1.00382 -0.95643 Alpha occ. eigenvalues -- -0.86542 -0.82565 -0.82109 -0.80681 -0.77086 Alpha occ. eigenvalues -- -0.72450 -0.69031 -0.67979 -0.67604 -0.65173 Alpha occ. eigenvalues -- -0.63296 -0.62200 -0.61889 -0.59632 -0.59300 Alpha occ. eigenvalues -- -0.58330 -0.57450 -0.56583 -0.54708 -0.51711 Alpha occ. eigenvalues -- -0.50620 -0.49721 -0.49001 -0.48692 -0.48187 Alpha occ. eigenvalues -- -0.47479 -0.45606 -0.43554 -0.33502 -0.32998 Alpha occ. eigenvalues -- -0.32328 -0.31441 Alpha virt. eigenvalues -- 0.13348 0.13853 0.14872 0.14977 0.22080 Alpha virt. eigenvalues -- 0.23940 0.24283 0.25846 0.27731 0.29353 Alpha virt. eigenvalues -- 0.30556 0.31097 0.31961 0.32240 0.33507 Alpha virt. eigenvalues -- 0.33930 0.34278 0.35312 0.36910 0.37245 Alpha virt. eigenvalues -- 0.39838 0.41646 0.44097 0.45622 0.46744 Alpha virt. eigenvalues -- 0.47947 0.48490 0.50431 0.51538 0.51879 Alpha virt. eigenvalues -- 0.53364 0.53898 0.57020 0.67060 0.67499 Alpha virt. eigenvalues -- 0.69771 0.72643 0.73701 0.75092 0.76364 Alpha virt. eigenvalues -- 0.76878 0.77539 0.78281 0.79947 0.80712 Alpha virt. eigenvalues -- 0.81677 0.82131 0.82685 0.83259 0.84112 Alpha virt. eigenvalues -- 0.84313 0.84533 0.84856 0.86374 0.86802 Alpha virt. eigenvalues -- 0.87569 0.89679 0.90174 0.91123 0.93248 Alpha virt. eigenvalues -- 0.94753 0.95615 0.97771 1.00432 1.01691 Alpha virt. eigenvalues -- 1.04282 1.05920 1.08960 1.10209 1.10633 Alpha virt. eigenvalues -- 1.10765 1.11228 1.11729 1.12107 1.12681 Alpha virt. eigenvalues -- 1.12948 1.13390 1.14839 1.15848 1.17296 Alpha virt. eigenvalues -- 1.18018 1.18502 1.19172 1.20756 1.21274 Alpha virt. eigenvalues -- 1.22429 1.24614 1.25434 1.26194 1.27526 Alpha virt. eigenvalues -- 1.32887 1.34539 1.34630 1.36299 1.36931 Alpha virt. eigenvalues -- 1.37982 1.39805 1.40719 1.43384 1.44753 Alpha virt. eigenvalues -- 1.47661 1.48948 1.50629 1.51831 1.56402 Alpha virt. eigenvalues -- 1.57685 1.59445 1.63211 1.66154 1.67961 Alpha virt. eigenvalues -- 1.70337 1.70477 1.71751 1.72316 1.74653 Alpha virt. eigenvalues -- 1.76162 1.76521 1.77445 1.78018 1.78883 Alpha virt. eigenvalues -- 1.79403 1.80107 1.82951 1.91691 1.94495 Alpha virt. eigenvalues -- 1.99576 2.02676 2.07327 2.07923 2.10356 Alpha virt. eigenvalues -- 2.13338 2.14486 2.16634 2.17132 2.17717 Alpha virt. eigenvalues -- 2.19370 2.21117 2.22961 2.25353 2.26196 Alpha virt. eigenvalues -- 2.30931 2.31613 2.32078 2.33439 2.34844 Alpha virt. eigenvalues -- 2.37804 2.39432 2.40575 2.44160 2.46069 Alpha virt. eigenvalues -- 2.46789 2.47226 2.47686 2.48822 2.49448 Alpha virt. eigenvalues -- 2.50494 2.51761 2.53592 2.60073 2.61944 Alpha virt. eigenvalues -- 2.62558 2.63469 2.63951 2.64776 2.66232 Alpha virt. eigenvalues -- 2.70211 2.72711 2.75204 2.80231 2.83660 Alpha virt. eigenvalues -- 2.85878 2.88191 2.92254 2.93684 2.94661 Alpha virt. eigenvalues -- 2.97686 2.99716 3.00190 3.04509 3.07083 Alpha virt. eigenvalues -- 3.08263 3.09891 3.10794 3.11517 3.11748 Alpha virt. eigenvalues -- 3.17328 3.18980 3.23990 3.26998 3.31320 Alpha virt. eigenvalues -- 3.36620 3.45404 3.46646 3.78982 3.79855 Alpha virt. eigenvalues -- 4.25458 4.34310 4.50688 4.52286 4.53044 Alpha virt. eigenvalues -- 4.56952 4.57116 4.65951 4.71929 4.75981 Alpha virt. eigenvalues -- 4.79916 4.88166 4.90822 5.07756 5.15786 Alpha virt. eigenvalues -- 5.17275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763790 0.345817 -0.046511 0.002711 0.000127 0.002586 2 C 0.345817 4.910776 0.549984 -0.040885 -0.028887 -0.041204 3 C -0.046511 0.549984 4.945447 0.543185 -0.047687 -0.035333 4 C 0.002711 -0.040885 0.543185 4.893982 0.553875 -0.043103 5 C 0.000127 -0.028887 -0.047687 0.553875 4.898522 0.546733 6 C 0.002586 -0.041204 -0.035333 -0.043103 0.546733 4.912214 7 C -0.036733 0.558019 -0.038717 -0.033960 -0.044589 0.533533 8 H -0.003742 -0.024706 0.002810 0.000056 0.002162 -0.030066 9 H -0.000098 0.002007 0.000288 0.002428 -0.031175 0.381948 10 H 0.000005 0.000247 0.002497 -0.030590 0.382171 -0.030093 11 H -0.000101 0.001871 -0.030112 0.381521 -0.029625 0.002386 12 H -0.001473 -0.036779 0.380439 -0.028167 0.002356 0.000135 13 C 0.352929 -0.063645 -0.002257 -0.000023 0.000019 -0.000106 14 C -0.050755 -0.012493 -0.000896 0.000016 0.000058 0.000077 15 C -0.007734 -0.001083 0.000039 0.000001 0.000004 0.000009 16 C -0.000074 -0.000007 -0.000001 0.000000 0.000000 -0.000003 17 C 0.000021 0.000044 0.000004 0.000000 -0.000001 -0.000023 18 C -0.000131 -0.000039 -0.000003 -0.000002 -0.000024 0.000194 19 C -0.003986 0.000475 -0.000632 -0.000231 -0.000082 0.000152 20 H -0.000057 0.000034 0.002600 0.000837 0.000062 -0.000278 21 H 0.000002 -0.000010 -0.000006 -0.000002 0.000006 0.000020 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000968 -0.000013 0.000001 0.000000 0.000000 0.000001 25 O -0.060618 0.002549 0.000009 0.000000 0.000000 0.000000 26 H 0.006633 -0.000183 -0.000001 0.000000 0.000000 0.000000 27 H -0.043183 -0.000718 0.001979 0.000005 0.000003 -0.000008 28 O 0.223419 -0.046016 0.001228 -0.000041 0.000002 0.000210 29 H -0.029513 0.006312 -0.000116 0.000002 0.000000 0.000004 30 H 0.415779 -0.058226 -0.000883 0.000099 -0.000001 -0.000008 7 8 9 10 11 12 1 C -0.036733 -0.003742 -0.000098 0.000005 -0.000101 -0.001473 2 C 0.558019 -0.024706 0.002007 0.000247 0.001871 -0.036779 3 C -0.038717 0.002810 0.000288 0.002497 -0.030112 0.380439 4 C -0.033960 0.000056 0.002428 -0.030590 0.381521 -0.028167 5 C -0.044589 0.002162 -0.031175 0.382171 -0.029625 0.002356 6 C 0.533533 -0.030066 0.381948 -0.030093 0.002386 0.000135 7 C 4.899485 0.377254 -0.028960 0.002222 0.000243 0.002638 8 H 0.377254 0.428425 -0.001133 -0.000089 0.000009 -0.000102 9 H -0.028960 -0.001133 0.476146 -0.001479 -0.000106 0.000010 10 H 0.002222 -0.000089 -0.001479 0.478370 -0.001427 -0.000107 11 H 0.000243 0.000009 -0.000106 -0.001427 0.478396 -0.001400 12 H 0.002638 -0.000102 0.000010 -0.000107 -0.001400 0.482987 13 C -0.005967 0.000176 -0.000001 0.000000 0.000002 -0.000108 14 C -0.000393 -0.000029 -0.000007 0.000000 0.000000 0.000099 15 C -0.000473 0.001395 -0.000003 0.000000 0.000000 0.000002 16 C -0.000041 0.000470 -0.000001 0.000000 0.000000 0.000000 17 C -0.000080 0.000053 0.000004 0.000000 0.000000 0.000000 18 C 0.000154 -0.000134 0.000012 0.000000 0.000000 0.000000 19 C -0.001118 -0.000533 0.000003 -0.000001 -0.000001 -0.000020 20 H -0.000690 -0.000006 0.000000 0.000000 0.000000 0.000032 21 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000013 0.000000 0.000000 0.000000 0.000000 25 O 0.000005 -0.000012 0.000000 0.000000 0.000000 -0.000020 26 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000441 -0.000007 0.000000 0.000000 -0.000002 0.000697 28 O -0.001980 0.005274 -0.000003 0.000000 0.000000 0.000024 29 H -0.000025 -0.000152 0.000000 0.000000 0.000000 -0.000003 30 H 0.003733 0.000144 0.000002 0.000000 -0.000005 0.002322 13 14 15 16 17 18 1 C 0.352929 -0.050755 -0.007734 -0.000074 0.000021 -0.000131 2 C -0.063645 -0.012493 -0.001083 -0.000007 0.000044 -0.000039 3 C -0.002257 -0.000896 0.000039 -0.000001 0.000004 -0.000003 4 C -0.000023 0.000016 0.000001 0.000000 0.000000 -0.000002 5 C 0.000019 0.000058 0.000004 0.000000 -0.000001 -0.000024 6 C -0.000106 0.000077 0.000009 -0.000003 -0.000023 0.000194 7 C -0.005967 -0.000393 -0.000473 -0.000041 -0.000080 0.000154 8 H 0.000176 -0.000029 0.001395 0.000470 0.000053 -0.000134 9 H -0.000001 -0.000007 -0.000003 -0.000001 0.000004 0.000012 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000108 0.000099 0.000002 0.000000 0.000000 0.000000 13 C 4.861475 0.326813 -0.039962 0.002015 0.000108 0.002606 14 C 0.326813 4.981796 0.539855 -0.041917 -0.031063 -0.039255 15 C -0.039962 0.539855 4.927966 0.535224 -0.044515 -0.033927 16 C 0.002015 -0.041917 0.535224 4.908744 0.548841 -0.042807 17 C 0.000108 -0.031063 -0.044515 0.548841 4.897476 0.548932 18 C 0.002606 -0.039255 -0.033927 -0.042807 0.548932 4.893560 19 C -0.034861 0.545217 -0.040981 -0.034773 -0.045050 0.543486 20 H -0.001798 -0.035087 0.002616 0.000124 0.002404 -0.026577 21 H -0.000085 0.002020 0.000210 0.002441 -0.030144 0.381425 22 H 0.000005 0.000223 0.002380 -0.030169 0.381924 -0.029978 23 H -0.000093 0.002224 -0.030133 0.382023 -0.030084 0.002397 24 H -0.002523 -0.033514 0.378884 -0.027291 0.002378 0.000106 25 O 0.197699 -0.048427 -0.001759 0.000415 -0.000002 -0.000041 26 H -0.025754 0.002030 0.002287 -0.000159 -0.000018 -0.000040 27 H 0.411373 -0.067001 0.004723 0.000031 -0.000019 0.000268 28 O -0.047755 -0.009481 0.005568 0.000015 0.000005 0.000009 29 H -0.008988 -0.000597 0.000605 0.000050 0.000000 0.000000 30 H -0.056992 0.006674 0.000129 0.000000 0.000000 0.000002 19 20 21 22 23 24 1 C -0.003986 -0.000057 0.000002 0.000000 0.000000 -0.000968 2 C 0.000475 0.000034 -0.000010 0.000000 0.000000 -0.000013 3 C -0.000632 0.002600 -0.000006 0.000000 0.000000 0.000001 4 C -0.000231 0.000837 -0.000002 0.000000 0.000000 0.000000 5 C -0.000082 0.000062 0.000006 0.000000 0.000000 0.000000 6 C 0.000152 -0.000278 0.000020 -0.000001 0.000000 0.000001 7 C -0.001118 -0.000690 -0.000003 -0.000001 0.000000 -0.000003 8 H -0.000533 -0.000006 0.000000 0.000000 0.000000 0.000013 9 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000020 0.000032 0.000000 0.000000 0.000000 0.000000 13 C -0.034861 -0.001798 -0.000085 0.000005 -0.000093 -0.002523 14 C 0.545217 -0.035087 0.002020 0.000223 0.002224 -0.033514 15 C -0.040981 0.002616 0.000210 0.002380 -0.030133 0.378884 16 C -0.034773 0.000124 0.002441 -0.030169 0.382023 -0.027291 17 C -0.045050 0.002404 -0.030144 0.381924 -0.030084 0.002378 18 C 0.543486 -0.026577 0.381425 -0.029978 0.002397 0.000106 19 C 4.914384 0.378249 -0.028701 0.002464 0.000254 0.002693 20 H 0.378249 0.465683 -0.001444 -0.000100 0.000009 -0.000102 21 H -0.028701 -0.001444 0.472363 -0.001425 -0.000104 0.000009 22 H 0.002464 -0.000100 -0.001425 0.473861 -0.001441 -0.000099 23 H 0.000254 0.000009 -0.000104 -0.001441 0.473991 -0.001415 24 H 0.002693 -0.000102 0.000009 -0.000099 -0.001415 0.462677 25 O 0.002007 0.000023 0.000000 0.000000 0.000001 0.005317 26 H 0.000386 0.000005 0.000000 0.000000 0.000003 -0.000177 27 H -0.000461 0.002538 -0.000005 0.000000 0.000002 0.000142 28 O -0.000140 0.000002 0.000000 0.000000 -0.000006 0.003404 29 H -0.000019 0.000000 0.000000 0.000000 -0.000001 0.000716 30 H -0.000083 -0.000003 0.000000 0.000000 0.000000 0.000035 25 26 27 28 29 30 1 C -0.060618 0.006633 -0.043183 0.223419 -0.029513 0.415779 2 C 0.002549 -0.000183 -0.000718 -0.046016 0.006312 -0.058226 3 C 0.000009 -0.000001 0.001979 0.001228 -0.000116 -0.000883 4 C 0.000000 0.000000 0.000005 -0.000041 0.000002 0.000099 5 C 0.000000 0.000000 0.000003 0.000002 0.000000 -0.000001 6 C 0.000000 0.000000 -0.000008 0.000210 0.000004 -0.000008 7 C 0.000005 -0.000003 0.000441 -0.001980 -0.000025 0.003733 8 H -0.000012 0.000000 -0.000007 0.005274 -0.000152 0.000144 9 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000005 12 H -0.000020 0.000001 0.000697 0.000024 -0.000003 0.002322 13 C 0.197699 -0.025754 0.411373 -0.047755 -0.008988 -0.056992 14 C -0.048427 0.002030 -0.067001 -0.009481 -0.000597 0.006674 15 C -0.001759 0.002287 0.004723 0.005568 0.000605 0.000129 16 C 0.000415 -0.000159 0.000031 0.000015 0.000050 0.000000 17 C -0.000002 -0.000018 -0.000019 0.000005 0.000000 0.000000 18 C -0.000041 -0.000040 0.000268 0.000009 0.000000 0.000002 19 C 0.002007 0.000386 -0.000461 -0.000140 -0.000019 -0.000083 20 H 0.000023 0.000005 0.002538 0.000002 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000003 0.000002 -0.000006 -0.000001 0.000000 24 H 0.005317 -0.000177 0.000142 0.003404 0.000716 0.000035 25 O 8.454572 0.255577 -0.031723 -0.005850 0.015851 0.000839 26 H 0.255577 0.313850 -0.002307 -0.000027 -0.000703 -0.000377 27 H -0.031723 -0.002307 0.547860 0.003055 0.000484 -0.000910 28 O -0.005850 -0.000027 0.003055 8.417743 0.255929 -0.034729 29 H 0.015851 -0.000703 0.000484 0.255929 0.294680 -0.001721 30 H 0.000839 -0.000377 -0.000910 -0.034729 -0.001721 0.548380 Mulliken charges: 1 1 C 0.171859 2 C -0.023243 3 C -0.227356 4 C -0.201717 5 C -0.204031 6 C -0.199979 7 C -0.183992 8 H 0.242470 9 H 0.200117 10 H 0.198274 11 H 0.198349 12 H 0.196438 13 C 0.135698 14 C -0.036186 15 C -0.201329 16 C -0.203151 17 C -0.201196 18 C -0.200190 19 C -0.198096 20 H 0.210922 21 H 0.203432 22 H 0.202358 23 H 0.202372 24 H 0.209729 25 O -0.786413 26 H 0.448977 27 H 0.172741 28 O -0.769862 29 H 0.467205 30 H 0.175799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347659 2 C -0.023243 3 C -0.030918 4 C -0.003367 5 C -0.005756 6 C 0.000138 7 C 0.058477 13 C 0.308439 14 C -0.036186 15 C 0.008400 16 C -0.000779 17 C 0.001162 18 C 0.003242 19 C 0.012826 25 O -0.337436 28 O -0.302657 Electronic spatial extent (au): = 3267.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3085 Y= 1.1874 Z= 1.9807 Tot= 2.6543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6775 YY= -90.6499 ZZ= -92.7633 XY= 3.1796 XZ= 5.8183 YZ= -4.2140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6861 YY= -0.2863 ZZ= -2.3997 XY= 3.1796 XZ= 5.8183 YZ= -4.2140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2257 YYY= 4.5238 ZZZ= 4.4759 XYY= -7.3414 XXY= -2.2672 XXZ= 2.3267 XZZ= -6.4132 YZZ= -3.2942 YYZ= -1.2925 XYZ= -2.8658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2393.8292 YYYY= -1379.1260 ZZZZ= -550.8171 XXXY= 103.9919 XXXZ= 87.8077 YYYX= -4.3213 YYYZ= 22.5375 ZZZX= 15.8379 ZZZY= -17.9196 XXYY= -577.6058 XXZZ= -475.1582 YYZZ= -318.8826 XXYZ= -35.1667 YYXZ= 10.1124 ZZXY= 26.5968 N-N= 1.075199106813D+03 E-N=-3.758821030855D+03 KE= 6.865533076538D+02 B after Tr= 0.015981 0.108983 0.008724 Rot= 0.999813 -0.005094 0.010812 -0.015179 Ang= -2.21 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,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 C,14,B14,13,A13,1,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 H,19,B19,18,A18,17,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,15,A21,14,D20,0 H,15,B23,14,A22,13,D21,0 O,13,B24,1,A23,2,D22,0 H,25,B25,13,A24,1,D23,0 H,13,B26,1,A25,2,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.5018022 B2=1.39986258 B3=1.39604327 B4=1.3968154 B5=1.39721345 B6=1.39935869 B7=1.08567827 B8=1.08774433 B9=1.08752124 B10=1.08769925 B11=1.08982522 B12=1.54168059 B13=1.50544978 B14=1.40082835 B15=1.39599671 B16=1.39651419 B17=1.39708981 B18=1.39471467 B19=1.08881299 B20=1.0875165 B21=1.08742082 B22=1.08766316 B23=1.08600375 B24=1.4363583 B25=0.97387887 B26=1.10167162 B27=1.41996776 B28=0.97703871 B29=1.10326426 A1=119.64725873 A2=120.4124557 A3=119.93087682 A4=119.7320867 A5=119.54524382 A6=119.11484453 A7=119.93006814 A8=120.17504415 A9=120.15624052 A10=119.84797408 A11=110.65107176 A12=112.71974115 A13=120.8597747 A14=120.24028689 A15=120.26324706 A16=119.71903663 A17=120.05723654 A18=119.94454895 A19=120.12055206 A20=120.13489665 A21=119.72278058 A22=119.70469642 A23=103.98999229 A24=107.22619394 A25=107.88912498 A26=109.8117464 A27=104.42669829 A28=109.82812313 D1=-175.63285327 D2=-0.04476544 D3=-0.41923295 D4=0.00098674 D5=179.75978873 D6=-179.62676268 D7=-179.8871517 D8=179.19402178 D9=178.77840574 D10=81.49833375 D11=54.41267554 D12=81.7345308 D13=-177.80199023 D14=0.20082851 D15=-0.17751305 D16=-0.08981806 D17=179.49834324 D18=-179.87521802 D19=179.96144369 D20=179.96899512 D21=1.76391529 D22=176.59465192 D23=-166.54141534 D24=-66.44486956 D25=-157.27895312 D26=-169.78014107 D27=-36.01841024 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-31G(d)\C14H14O2\ZDANOVSKAIA\17-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\R,S Hydrobenzoin\ \0,1\C,-0.4033421624,0.0063375164,0.1459522477\C,0.0245559817,0.174746 9496,1.5756204923\C,1.3729072663,0.4063043131,1.8721761162\C,1.8031516 081,0.4747185314,3.1985041688\C,0.8847624176,0.312441583,4.2383699\C,- 0.4630591738,0.0909300253,3.9442355525\C,-0.8933485878,0.0115987208,2. 6191906191\H,-1.938021258,-0.1637351542,2.3812529172\H,-1.1820010991,- 0.0298180949,4.7515335971\H,1.2160030781,0.371734187,5.2725200196\H,2. 851793042,0.6605424978,3.4196608211\H,2.0869950149,0.552936465,1.06205 4696\C,-0.1369599314,-1.4338864983,-0.3352694489\C,-0.7688196522,-2.47 05846029,0.5548931104\C,-2.1231151204,-2.8029468164,0.4217044903\C,-2. 7069543747,-3.7327160634,1.2839502165\C,-1.9466052838,-4.3354115782,2. 2883800345\C,-0.5956194498,-4.0070212113,2.4257007929\C,-0.0101005773, -3.082369748,1.561168355\H,1.040895096,-2.8216717748,1.6750032767\H,0. 0030933362,-4.4739235384,3.2043132507\H,-2.4036750896,-5.0589222037,2. 9592776397\H,-3.7593494739,-3.9841742272,1.1732953919\H,-2.7201035439, -2.3286301973,-0.3516212553\O,-0.6667803689,-1.4575692507,-1.670130717 4\H,-0.7214914354,-2.3910731384,-1.9421918256\H,0.9537912816,-1.587054 1124,-0.3572202517\O,-1.7857138411,0.3050488701,0.0189541781\H,-2.0156 405557,0.013857789,-0.8848965321\H,0.1903534988,0.6720894659,-0.503271 7806\\Version=EM64L-G09RevD.01\State=1-A\HF=-688.0147023\MP2=-690.1616 282\RMSD=7.916e-09\RMSF=4.871e-06\Dipole=0.3331461,-0.9166166,-0.08683 31\PG=C01 [X(C14H14O2)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 4 hours 1 minutes 41.1 seconds. File lengths (MBytes): RWF= 10191 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 16:52:42 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.chk" ---------------- R,S Hydrobenzoin ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4121046304,0.037665631,0.171208663 C,0,0.0157935136,0.2060750642,1.6008769076 C,0,1.3641447983,0.4376324277,1.8974325315 C,0,1.7943891401,0.506046646,3.2237605841 C,0,0.8759999496,0.3437696977,4.2636263154 C,0,-0.4718216418,0.1222581399,3.9694919678 C,0,-0.9021110558,0.0429268355,2.6444470344 H,0,-1.946783726,-0.1324070396,2.4065093325 H,0,-1.1907635671,0.0015100198,4.7767900124 H,0,1.20724061,0.4030623017,5.2977764349 H,0,2.8430305739,0.6918706124,3.4449172364 H,0,2.0782325469,0.5842645797,1.0873111113 C,0,-0.1457223994,-1.4025583836,-0.3100130336 C,0,-0.7775821202,-2.4392564883,0.5801495258 C,0,-2.1318775884,-2.7716187018,0.4469609057 C,0,-2.7157168427,-3.7013879488,1.3092066318 C,0,-1.9553677518,-4.3040834636,2.3136364498 C,0,-0.6043819178,-3.9756930967,2.4509572082 C,0,-0.0188630453,-3.0510416333,1.5864247703 H,0,1.032132628,-2.7903436602,1.700259692 H,0,-0.0056691318,-4.4425954238,3.229569666 H,0,-2.4124375576,-5.0275940891,2.984534055 H,0,-3.7681119419,-3.9528461126,1.1985518073 H,0,-2.7288660119,-2.2973020826,-0.32636484 O,0,-0.6755428369,-1.4262411361,-1.6448743021 H,0,-0.7302539034,-2.3597450238,-1.9169354103 H,0,0.9450288136,-1.5557259978,-0.3319638363 O,0,-1.7944763091,0.3363769848,0.0442105934 H,0,-2.0244030238,0.0451859036,-0.8596401168 H,0,0.1815910308,0.7034175805,-0.4780153653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5417 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.42 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.1033 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3999 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3994 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.396 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3954 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5054 calculate D2E/DX2 analytically ! ! R17 R(13,25) 1.4364 calculate D2E/DX2 analytically ! ! R18 R(13,27) 1.1017 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4008 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.396 calculate D2E/DX2 analytically ! ! R22 R(15,24) 1.086 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3965 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.3971 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.0874 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3947 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0888 calculate D2E/DX2 analytically ! ! R30 R(25,26) 0.9739 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.977 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.6511 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.8117 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 109.8281 calculate D2E/DX2 analytically ! ! A4 A(13,1,28) 109.683 calculate D2E/DX2 analytically ! ! A5 A(13,1,30) 106.6822 calculate D2E/DX2 analytically ! ! A6 A(28,1,30) 110.1395 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6473 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.6612 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5452 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4125 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.7292 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.848 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9309 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.9118 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1562 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7321 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0878 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.175 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.4224 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9301 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6452 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 119.9501 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.1148 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.9308 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 112.7197 calculate D2E/DX2 analytically ! ! A26 A(1,13,25) 103.99 calculate D2E/DX2 analytically ! ! A27 A(1,13,27) 107.8891 calculate D2E/DX2 analytically ! ! A28 A(14,13,25) 112.5407 calculate D2E/DX2 analytically ! ! A29 A(14,13,27) 109.3656 calculate D2E/DX2 analytically ! ! A30 A(25,13,27) 110.145 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 120.8598 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 119.8773 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 119.2279 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 120.2403 calculate D2E/DX2 analytically ! ! A35 A(14,15,24) 119.7047 calculate D2E/DX2 analytically ! ! A36 A(16,15,24) 120.0536 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 120.2632 calculate D2E/DX2 analytically ! ! A38 A(15,16,23) 119.7228 calculate D2E/DX2 analytically ! ! A39 A(17,16,23) 120.0136 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 119.719 calculate D2E/DX2 analytically ! ! A41 A(16,17,22) 120.1349 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 120.1459 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.0572 calculate D2E/DX2 analytically ! ! A44 A(17,18,21) 120.1206 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 119.8219 calculate D2E/DX2 analytically ! ! A46 A(14,19,18) 120.4913 calculate D2E/DX2 analytically ! ! A47 A(14,19,20) 119.5589 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 119.9445 calculate D2E/DX2 analytically ! ! A49 A(13,25,26) 107.2262 calculate D2E/DX2 analytically ! ! A50 A(1,28,29) 104.4267 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 81.4983 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -94.0858 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -157.279 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 27.1369 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) -36.0184 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,7) 148.3974 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 54.4127 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,25) 176.5947 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,27) -66.4449 calculate D2E/DX2 analytically ! ! D10 D(28,1,13,14) -66.8862 calculate D2E/DX2 analytically ! ! D11 D(28,1,13,25) 55.2958 calculate D2E/DX2 analytically ! ! D12 D(28,1,13,27) 172.2563 calculate D2E/DX2 analytically ! ! D13 D(30,1,13,14) 173.843 calculate D2E/DX2 analytically ! ! D14 D(30,1,13,25) -63.975 calculate D2E/DX2 analytically ! ! D15 D(30,1,13,27) 52.9854 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) -169.7801 calculate D2E/DX2 analytically ! ! D17 D(13,1,28,29) -47.9775 calculate D2E/DX2 analytically ! ! D18 D(30,1,28,29) 69.1465 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -175.6329 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 5.5426 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) -178.8236 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) 176.0968 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) -4.6516 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.5082 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) 179.7598 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.0448 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) -179.659 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) 178.7784 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) -0.8358 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -0.4192 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -179.5994 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 179.194 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.0139 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) 0.9334 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) -179.6268 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) -179.8872 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.4473 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.9793 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 179.7829 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) 179.5793 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) 0.3415 calculate D2E/DX2 analytically ! ! D43 D(1,13,14,15) 81.7345 calculate D2E/DX2 analytically ! ! D44 D(1,13,14,19) -96.0964 calculate D2E/DX2 analytically ! ! D45 D(25,13,14,15) -35.4947 calculate D2E/DX2 analytically ! ! D46 D(25,13,14,19) 146.6744 calculate D2E/DX2 analytically ! ! D47 D(27,13,14,15) -158.2551 calculate D2E/DX2 analytically ! ! D48 D(27,13,14,19) 23.914 calculate D2E/DX2 analytically ! ! D49 D(1,13,25,26) -166.5414 calculate D2E/DX2 analytically ! ! D50 D(14,13,25,26) -44.2411 calculate D2E/DX2 analytically ! ! D51 D(27,13,25,26) 78.0805 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,16) -177.802 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,24) 1.7639 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,16) 0.0428 calculate D2E/DX2 analytically ! ! D55 D(19,14,15,24) 179.6087 calculate D2E/DX2 analytically ! ! D56 D(13,14,19,18) 177.5554 calculate D2E/DX2 analytically ! ! D57 D(13,14,19,20) -1.6103 calculate D2E/DX2 analytically ! ! D58 D(15,14,19,18) -0.311 calculate D2E/DX2 analytically ! ! D59 D(15,14,19,20) -179.4767 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,17) 0.2008 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,23) 179.969 calculate D2E/DX2 analytically ! ! D62 D(24,15,16,17) -179.3636 calculate D2E/DX2 analytically ! ! D63 D(24,15,16,23) 0.4046 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -0.1775 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,22) 179.9614 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,18) -179.945 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,22) 0.194 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) -0.0898 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,21) -179.8752 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) 179.7712 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,21) -0.0142 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,14) 0.3358 calculate D2E/DX2 analytically ! ! D73 D(17,18,19,20) 179.4983 calculate D2E/DX2 analytically ! ! D74 D(21,18,19,14) -179.8781 calculate D2E/DX2 analytically ! ! D75 D(21,18,19,20) -0.7156 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 -0.412105 0.037666 0.171209 2 6 0 0.015794 0.206075 1.600877 3 6 0 1.364145 0.437632 1.897433 4 6 0 1.794389 0.506047 3.223761 5 6 0 0.876000 0.343770 4.263626 6 6 0 -0.471822 0.122258 3.969492 7 6 0 -0.902111 0.042927 2.644447 8 1 0 -1.946784 -0.132407 2.406509 9 1 0 -1.190764 0.001510 4.776790 10 1 0 1.207241 0.403062 5.297776 11 1 0 2.843031 0.691871 3.444917 12 1 0 2.078233 0.584265 1.087311 13 6 0 -0.145722 -1.402558 -0.310013 14 6 0 -0.777582 -2.439256 0.580150 15 6 0 -2.131878 -2.771619 0.446961 16 6 0 -2.715717 -3.701388 1.309207 17 6 0 -1.955368 -4.304083 2.313636 18 6 0 -0.604382 -3.975693 2.450957 19 6 0 -0.018863 -3.051042 1.586425 20 1 0 1.032133 -2.790344 1.700260 21 1 0 -0.005669 -4.442595 3.229570 22 1 0 -2.412438 -5.027594 2.984534 23 1 0 -3.768112 -3.952846 1.198552 24 1 0 -2.728866 -2.297302 -0.326365 25 8 0 -0.675543 -1.426241 -1.644874 26 1 0 -0.730254 -2.359745 -1.916935 27 1 0 0.945029 -1.555726 -0.331964 28 8 0 -1.794476 0.336377 0.044211 29 1 0 -2.024403 0.045186 -0.859640 30 1 0 0.181591 0.703418 -0.478015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501802 0.000000 3 C 2.508961 1.399863 0.000000 4 C 3.795533 2.426342 1.396043 0.000000 5 C 4.301255 2.801633 2.417844 1.396815 0.000000 6 C 3.799694 2.419738 2.786335 2.416427 1.397213 7 C 2.521318 1.399359 2.418623 2.796640 2.423619 8 H 2.716751 2.148330 3.397992 3.882254 3.412292 9 H 4.671081 3.403535 3.874075 3.402586 2.156847 10 H 5.388645 3.889141 3.404138 2.157983 1.087521 11 H 4.662731 3.410242 2.155562 1.087699 2.158858 12 H 2.709205 2.158803 1.089825 2.156641 3.404729 13 C 1.541681 2.503056 3.246354 4.460310 5.001175 14 C 2.536917 2.944335 3.820827 4.720013 4.903832 15 C 3.305410 3.848464 4.962392 5.819732 5.772340 16 C 4.536760 4.776451 5.841470 6.458257 6.163791 17 C 5.081579 4.973433 5.803125 6.166551 5.781145 18 C 4.619661 4.312127 4.864045 5.141723 4.912745 19 C 3.420174 3.257333 3.765672 4.315279 4.415080 20 H 3.524408 3.165651 3.250990 3.710563 4.051900 21 H 5.439807 4.925773 5.240954 5.265862 4.975531 22 H 6.129681 5.933136 6.731498 6.955271 6.426620 23 H 5.314358 5.637059 6.790051 7.411114 7.030175 24 H 3.326716 4.185011 5.401655 6.397030 6.406117 25 O 2.347462 3.698284 4.492470 5.791192 6.360079 26 H 3.195175 4.417581 5.173126 6.404166 6.934579 27 H 2.152647 2.775481 3.019825 4.197082 4.973158 28 O 1.419968 2.391080 3.663546 4.797737 4.993492 29 H 1.913691 3.200380 4.386083 5.609789 5.894858 30 H 1.103264 2.143976 2.666801 4.042675 4.805696 6 7 8 9 10 6 C 0.000000 7 C 1.395416 0.000000 8 H 2.164089 1.085678 0.000000 9 H 1.087744 2.152190 2.491532 0.000000 10 H 2.159269 3.408698 4.312079 2.486583 0.000000 11 H 3.404098 3.884323 4.969914 4.303717 2.488434 12 H 3.875976 3.405902 4.295889 4.963687 4.303426 13 C 4.554730 3.374965 3.498085 5.379506 6.044673 14 C 4.259400 3.230800 3.166098 4.872356 5.854426 15 C 4.851653 3.776630 3.292344 5.227175 6.690196 16 C 5.170344 4.369431 3.812211 5.297270 6.938645 17 C 4.953309 4.485007 4.172719 5.018952 6.408151 18 C 4.372268 4.034277 4.071224 4.644511 5.528097 19 C 3.994247 3.387061 3.592749 4.568353 5.216157 20 H 3.986796 3.558119 4.054301 4.711768 4.813588 21 H 4.647867 4.611495 4.798237 4.852671 5.406388 22 H 5.590806 5.301597 4.951142 5.476911 6.924246 23 H 5.928753 5.125502 4.401381 5.923128 7.780213 24 H 5.422445 4.199932 3.573097 5.804523 7.376711 25 O 5.827560 4.539611 4.438893 6.598613 7.422373 26 H 6.393524 5.158350 5.013298 7.112915 7.964864 27 H 4.829660 3.850537 4.229380 5.752040 5.966539 28 O 4.147662 2.764717 2.413175 4.782668 6.051009 29 H 5.073161 3.679425 3.271895 5.697913 6.963144 30 H 4.532661 3.370524 3.680905 5.476222 5.873835 11 12 13 14 15 11 H 0.000000 12 H 2.480887 0.000000 13 C 5.236294 3.293320 0.000000 14 C 5.578502 4.189817 1.505450 0.000000 15 C 6.762633 5.421903 2.528270 1.400828 0.000000 16 C 7.400112 6.434128 3.809378 2.425050 1.395997 17 C 7.018830 6.455211 4.310128 2.805305 2.421587 18 C 5.887169 5.463439 3.801887 2.427047 2.792676 19 C 5.064960 4.226390 2.515962 1.400902 2.416875 20 H 4.295230 3.585807 2.711916 2.157076 3.403244 21 H 5.875730 5.848183 4.667985 3.410080 3.880185 22 H 7.781014 7.433608 5.397492 3.892725 3.406966 23 H 8.386105 7.401182 4.679898 3.408320 2.153474 24 H 7.362320 5.780147 2.733764 2.156253 1.086004 25 O 6.540087 4.369239 1.436358 2.446905 2.882139 26 H 7.129529 5.057696 1.959613 2.498799 2.778884 27 H 4.787372 2.806787 1.101672 2.140085 3.398893 28 O 5.761740 4.018380 2.422346 3.004238 3.152092 29 H 6.529879 4.573056 2.434645 3.130497 3.106951 30 H 4.740548 2.462051 2.137871 3.451974 4.275932 16 17 18 19 20 16 C 0.000000 17 C 1.396514 0.000000 18 C 2.415900 1.397090 0.000000 19 C 2.787978 2.418471 1.394715 0.000000 20 H 3.876764 3.404820 2.155639 1.088813 0.000000 21 H 3.403166 2.158575 1.087517 2.153258 2.479064 22 H 2.158130 1.087421 2.158765 3.404507 4.303454 23 H 1.087663 2.157040 3.402680 3.875637 4.964420 24 H 2.155626 3.405155 3.878653 3.401618 4.300629 25 O 4.250317 5.058630 4.824998 3.675935 3.995854 26 H 4.018714 4.814467 4.658929 3.641085 4.046668 27 H 4.549546 4.792178 4.000195 2.616347 2.379454 28 O 4.330409 5.168177 5.079636 4.123813 4.528642 29 H 4.383905 5.384291 5.398517 4.426291 4.892415 30 H 5.566944 6.118413 5.575904 4.289296 4.204125 21 22 23 24 25 21 H 0.000000 22 H 2.488936 0.000000 23 H 4.303587 2.486497 0.000000 24 H 4.966161 4.303100 2.479159 0.000000 25 O 5.771250 6.117023 4.902325 2.591013 0.000000 26 H 5.599090 5.828513 4.633877 2.555047 0.973879 27 H 4.682132 5.858806 5.504758 3.747995 2.089678 28 O 6.015390 6.148135 4.860574 2.818985 2.685487 29 H 6.398211 6.376625 4.822959 2.503578 2.145021 30 H 6.345290 7.180719 6.331810 4.183070 2.575206 26 27 28 29 30 26 H 0.000000 27 H 2.442366 0.000000 28 O 3.499677 3.350589 0.000000 29 H 2.928547 3.414511 0.977039 0.000000 30 H 3.504985 2.389121 2.076603 2.333520 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.418431 -1.808156 -0.172917 2 6 0 1.440351 -0.708162 -0.206112 3 6 0 2.418479 -0.641317 0.793094 4 6 0 3.319510 0.424389 0.829855 5 6 0 3.247757 1.431336 -0.135548 6 6 0 2.278321 1.361170 -1.139279 7 6 0 1.369992 0.302359 -1.171566 8 1 0 0.611170 0.241492 -1.945635 9 1 0 2.223454 2.140395 -1.896238 10 1 0 3.952508 2.259302 -0.113171 11 1 0 4.079805 0.465308 1.606621 12 1 0 2.488300 -1.436480 1.535091 13 6 0 -0.722707 -1.460860 0.803795 14 6 0 -1.356895 -0.128212 0.506754 15 6 0 -2.332226 -0.003027 -0.490933 16 6 0 -2.878741 1.246968 -0.786974 17 6 0 -2.454427 2.382653 -0.093844 18 6 0 -1.481619 2.263224 0.901767 19 6 0 -0.939073 1.013942 1.202048 20 1 0 -0.175127 0.924176 1.972660 21 1 0 -1.147877 3.143007 1.447011 22 1 0 -2.881098 3.355416 -0.326580 23 1 0 -3.635168 1.334570 -1.563605 24 1 0 -2.657208 -0.882362 -1.039168 25 8 0 -1.644826 -2.553094 0.662916 26 1 0 -2.477924 -2.284054 1.089536 27 1 0 -0.303704 -1.447057 1.822582 28 8 0 -0.111483 -2.012199 -1.474404 29 1 0 -0.871018 -2.611185 -1.336824 30 1 0 0.881449 -2.738019 0.198783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7412883 0.4877045 0.3653768 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1075.1991068134 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200540/Gau-29694.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(RHF) = -688.014702330 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Permanent disk used for amplitudes= 180008109 words. Estimated scratch disk usage= 1346775908 words. Actual scratch disk usage= 1334904676 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050488439D+00 E2= -0.2900912298D+00 alpha-beta T2 = 0.5395178391D+00 E2= -0.1566743407D+01 beta-beta T2 = 0.1050488439D+00 E2= -0.2900912298D+00 ANorm= 0.1322730330D+01 E2 = -0.2146925866D+01 EUMP2 = -0.69016162819623D+03 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 93. 90 vectors produced by pass 0 Test12= 1.29D-14 1.08D-09 XBig12= 5.45D+01 2.37D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.29D-14 1.08D-09 XBig12= 2.73D+00 1.56D-01. 90 vectors produced by pass 2 Test12= 1.29D-14 1.08D-09 XBig12= 4.16D-02 1.77D-02. 90 vectors produced by pass 3 Test12= 1.29D-14 1.08D-09 XBig12= 3.64D-04 1.58D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.08D-09 XBig12= 2.30D-06 9.94D-05. 90 vectors produced by pass 5 Test12= 1.29D-14 1.08D-09 XBig12= 1.38D-08 7.35D-06. 90 vectors produced by pass 6 Test12= 1.29D-14 1.08D-09 XBig12= 7.80D-11 5.78D-07. 8 vectors produced by pass 7 Test12= 1.29D-14 1.08D-09 XBig12= 3.97D-13 3.80D-08. 3 vectors produced by pass 8 Test12= 1.29D-14 1.08D-09 XBig12= 2.32D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 641 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 289297458 In DefCFB: NBatch= 1 ICI= 57 ICA=211 LFMax= 15 Large arrays: LIAPS= 3455308992 LIARS= 338439780 words. Semi-Direct transformation. ModeAB= 4 MOrb= 57 LenV= 31815146 LASXX= 466935792 LTotXX= 466935792 LenRXX= 940164441 LTotAB= 473228649 MaxLAS= 495339576 LenRXY= 0 NonZer= 1407100233 LenScr= 2134400000 LnRSAI= 495339576 LnScr1= 756347904 LExtra= 0 Total= 4326251921 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 57. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050488439D+00 E2= -0.2900912298D+00 alpha-beta T2 = 0.5395178391D+00 E2= -0.1566743407D+01 beta-beta T2 = 0.1050488439D+00 E2= -0.2900912298D+00 ANorm= 0.1870623173D+01 E2 = -0.2146925866D+01 EUMP2 = -0.69016162819623D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.50D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.43D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=3.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.26D-05 Max=9.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=4.40D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.29D-06 Max=1.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-06 Max=5.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.00D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=5.99D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.39D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.57D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.22D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.40D-10 Max=7.52D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.02D-10 Max=1.48D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.04D-11 Max=6.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 1275528660 words for in-memory AO integral storage. DD1Dir will call FoFJK 8 times, MxPair= 414 NAB= 1653 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 414 IRICut= 517 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 414 NMatS0= 0 NMatT0= 207 NMatD0= 414 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.44% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58040 -20.55694 -11.29325 -11.28479 -11.23989 Alpha occ. eigenvalues -- -11.23751 -11.23688 -11.23630 -11.23561 -11.23533 Alpha occ. eigenvalues -- -11.23300 -11.23224 -11.23119 -11.22971 -11.22804 Alpha occ. eigenvalues -- -11.22300 -1.38199 -1.34512 -1.15239 -1.14210 Alpha occ. eigenvalues -- -1.05825 -1.02013 -1.01122 -1.00382 -0.95643 Alpha occ. eigenvalues -- -0.86542 -0.82565 -0.82109 -0.80681 -0.77086 Alpha occ. eigenvalues -- -0.72450 -0.69031 -0.67979 -0.67604 -0.65173 Alpha occ. eigenvalues -- -0.63296 -0.62200 -0.61889 -0.59632 -0.59300 Alpha occ. eigenvalues -- -0.58330 -0.57450 -0.56583 -0.54708 -0.51711 Alpha occ. eigenvalues -- -0.50620 -0.49721 -0.49001 -0.48692 -0.48187 Alpha occ. eigenvalues -- -0.47479 -0.45606 -0.43554 -0.33502 -0.32998 Alpha occ. eigenvalues -- -0.32328 -0.31441 Alpha virt. eigenvalues -- 0.13348 0.13853 0.14872 0.14977 0.22080 Alpha virt. eigenvalues -- 0.23940 0.24283 0.25846 0.27731 0.29353 Alpha virt. eigenvalues -- 0.30556 0.31097 0.31961 0.32240 0.33507 Alpha virt. eigenvalues -- 0.33930 0.34278 0.35312 0.36910 0.37245 Alpha virt. eigenvalues -- 0.39838 0.41646 0.44097 0.45622 0.46744 Alpha virt. eigenvalues -- 0.47947 0.48490 0.50431 0.51538 0.51879 Alpha virt. eigenvalues -- 0.53364 0.53898 0.57020 0.67060 0.67499 Alpha virt. eigenvalues -- 0.69771 0.72643 0.73701 0.75092 0.76364 Alpha virt. eigenvalues -- 0.76878 0.77539 0.78281 0.79947 0.80712 Alpha virt. eigenvalues -- 0.81677 0.82131 0.82685 0.83259 0.84112 Alpha virt. eigenvalues -- 0.84313 0.84533 0.84856 0.86374 0.86802 Alpha virt. eigenvalues -- 0.87569 0.89679 0.90174 0.91123 0.93248 Alpha virt. eigenvalues -- 0.94753 0.95615 0.97770 1.00432 1.01691 Alpha virt. eigenvalues -- 1.04282 1.05920 1.08960 1.10209 1.10633 Alpha virt. eigenvalues -- 1.10765 1.11228 1.11729 1.12107 1.12681 Alpha virt. eigenvalues -- 1.12948 1.13390 1.14839 1.15848 1.17296 Alpha virt. eigenvalues -- 1.18018 1.18502 1.19172 1.20756 1.21274 Alpha virt. eigenvalues -- 1.22429 1.24614 1.25434 1.26194 1.27526 Alpha virt. eigenvalues -- 1.32887 1.34539 1.34630 1.36299 1.36931 Alpha virt. eigenvalues -- 1.37982 1.39805 1.40719 1.43384 1.44753 Alpha virt. eigenvalues -- 1.47661 1.48948 1.50629 1.51831 1.56402 Alpha virt. eigenvalues -- 1.57685 1.59445 1.63211 1.66154 1.67961 Alpha virt. eigenvalues -- 1.70337 1.70477 1.71751 1.72316 1.74653 Alpha virt. eigenvalues -- 1.76162 1.76521 1.77445 1.78018 1.78883 Alpha virt. eigenvalues -- 1.79403 1.80107 1.82951 1.91691 1.94495 Alpha virt. eigenvalues -- 1.99576 2.02676 2.07327 2.07923 2.10356 Alpha virt. eigenvalues -- 2.13338 2.14486 2.16634 2.17132 2.17717 Alpha virt. eigenvalues -- 2.19370 2.21117 2.22961 2.25353 2.26196 Alpha virt. eigenvalues -- 2.30931 2.31613 2.32078 2.33439 2.34844 Alpha virt. eigenvalues -- 2.37804 2.39432 2.40575 2.44160 2.46069 Alpha virt. eigenvalues -- 2.46789 2.47226 2.47686 2.48822 2.49448 Alpha virt. eigenvalues -- 2.50494 2.51761 2.53592 2.60073 2.61944 Alpha virt. eigenvalues -- 2.62558 2.63469 2.63951 2.64776 2.66232 Alpha virt. eigenvalues -- 2.70211 2.72711 2.75204 2.80231 2.83660 Alpha virt. eigenvalues -- 2.85878 2.88191 2.92254 2.93684 2.94661 Alpha virt. eigenvalues -- 2.97686 2.99716 3.00190 3.04509 3.07083 Alpha virt. eigenvalues -- 3.08263 3.09891 3.10794 3.11517 3.11748 Alpha virt. eigenvalues -- 3.17328 3.18980 3.23990 3.26998 3.31320 Alpha virt. eigenvalues -- 3.36620 3.45404 3.46646 3.78982 3.79855 Alpha virt. eigenvalues -- 4.25458 4.34310 4.50688 4.52286 4.53044 Alpha virt. eigenvalues -- 4.56952 4.57116 4.65951 4.71929 4.75981 Alpha virt. eigenvalues -- 4.79916 4.88166 4.90822 5.07756 5.15786 Alpha virt. eigenvalues -- 5.17275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763791 0.345817 -0.046511 0.002711 0.000127 0.002586 2 C 0.345817 4.910776 0.549984 -0.040885 -0.028887 -0.041204 3 C -0.046511 0.549984 4.945447 0.543185 -0.047687 -0.035333 4 C 0.002711 -0.040885 0.543185 4.893982 0.553876 -0.043103 5 C 0.000127 -0.028887 -0.047687 0.553876 4.898521 0.546733 6 C 0.002586 -0.041204 -0.035333 -0.043103 0.546733 4.912214 7 C -0.036733 0.558019 -0.038717 -0.033960 -0.044589 0.533533 8 H -0.003742 -0.024706 0.002810 0.000056 0.002162 -0.030066 9 H -0.000098 0.002007 0.000288 0.002428 -0.031175 0.381948 10 H 0.000005 0.000247 0.002497 -0.030590 0.382171 -0.030093 11 H -0.000101 0.001871 -0.030112 0.381521 -0.029625 0.002386 12 H -0.001473 -0.036779 0.380439 -0.028167 0.002356 0.000135 13 C 0.352929 -0.063645 -0.002257 -0.000023 0.000019 -0.000106 14 C -0.050755 -0.012493 -0.000896 0.000016 0.000058 0.000077 15 C -0.007734 -0.001083 0.000039 0.000001 0.000004 0.000009 16 C -0.000074 -0.000007 -0.000001 0.000000 0.000000 -0.000003 17 C 0.000021 0.000044 0.000004 0.000000 -0.000001 -0.000023 18 C -0.000131 -0.000039 -0.000003 -0.000002 -0.000024 0.000194 19 C -0.003986 0.000475 -0.000632 -0.000231 -0.000082 0.000152 20 H -0.000057 0.000034 0.002600 0.000837 0.000062 -0.000278 21 H 0.000002 -0.000010 -0.000006 -0.000002 0.000006 0.000020 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000968 -0.000013 0.000001 0.000000 0.000000 0.000001 25 O -0.060618 0.002549 0.000009 0.000000 0.000000 0.000000 26 H 0.006633 -0.000183 -0.000001 0.000000 0.000000 0.000000 27 H -0.043183 -0.000718 0.001979 0.000005 0.000003 -0.000008 28 O 0.223419 -0.046016 0.001228 -0.000041 0.000002 0.000210 29 H -0.029513 0.006312 -0.000116 0.000002 0.000000 0.000004 30 H 0.415779 -0.058226 -0.000883 0.000099 -0.000001 -0.000008 7 8 9 10 11 12 1 C -0.036733 -0.003742 -0.000098 0.000005 -0.000101 -0.001473 2 C 0.558019 -0.024706 0.002007 0.000247 0.001871 -0.036779 3 C -0.038717 0.002810 0.000288 0.002497 -0.030112 0.380439 4 C -0.033960 0.000056 0.002428 -0.030590 0.381521 -0.028167 5 C -0.044589 0.002162 -0.031175 0.382171 -0.029625 0.002356 6 C 0.533533 -0.030066 0.381948 -0.030093 0.002386 0.000135 7 C 4.899485 0.377254 -0.028960 0.002222 0.000243 0.002638 8 H 0.377254 0.428425 -0.001133 -0.000089 0.000009 -0.000102 9 H -0.028960 -0.001133 0.476146 -0.001479 -0.000106 0.000010 10 H 0.002222 -0.000089 -0.001479 0.478370 -0.001427 -0.000107 11 H 0.000243 0.000009 -0.000106 -0.001427 0.478396 -0.001400 12 H 0.002638 -0.000102 0.000010 -0.000107 -0.001400 0.482987 13 C -0.005967 0.000176 -0.000001 0.000000 0.000002 -0.000108 14 C -0.000393 -0.000029 -0.000007 0.000000 0.000000 0.000099 15 C -0.000473 0.001395 -0.000003 0.000000 0.000000 0.000002 16 C -0.000041 0.000470 -0.000001 0.000000 0.000000 0.000000 17 C -0.000080 0.000053 0.000004 0.000000 0.000000 0.000000 18 C 0.000154 -0.000134 0.000012 0.000000 0.000000 0.000000 19 C -0.001118 -0.000533 0.000003 -0.000001 -0.000001 -0.000020 20 H -0.000690 -0.000006 0.000000 0.000000 0.000000 0.000032 21 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000013 0.000000 0.000000 0.000000 0.000000 25 O 0.000005 -0.000012 0.000000 0.000000 0.000000 -0.000020 26 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000441 -0.000007 0.000000 0.000000 -0.000002 0.000697 28 O -0.001980 0.005274 -0.000003 0.000000 0.000000 0.000024 29 H -0.000025 -0.000152 0.000000 0.000000 0.000000 -0.000003 30 H 0.003733 0.000144 0.000002 0.000000 -0.000005 0.002322 13 14 15 16 17 18 1 C 0.352929 -0.050755 -0.007734 -0.000074 0.000021 -0.000131 2 C -0.063645 -0.012493 -0.001083 -0.000007 0.000044 -0.000039 3 C -0.002257 -0.000896 0.000039 -0.000001 0.000004 -0.000003 4 C -0.000023 0.000016 0.000001 0.000000 0.000000 -0.000002 5 C 0.000019 0.000058 0.000004 0.000000 -0.000001 -0.000024 6 C -0.000106 0.000077 0.000009 -0.000003 -0.000023 0.000194 7 C -0.005967 -0.000393 -0.000473 -0.000041 -0.000080 0.000154 8 H 0.000176 -0.000029 0.001395 0.000470 0.000053 -0.000134 9 H -0.000001 -0.000007 -0.000003 -0.000001 0.000004 0.000012 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000108 0.000099 0.000002 0.000000 0.000000 0.000000 13 C 4.861475 0.326813 -0.039962 0.002015 0.000108 0.002606 14 C 0.326813 4.981796 0.539855 -0.041917 -0.031063 -0.039255 15 C -0.039962 0.539855 4.927966 0.535225 -0.044515 -0.033927 16 C 0.002015 -0.041917 0.535225 4.908744 0.548841 -0.042807 17 C 0.000108 -0.031063 -0.044515 0.548841 4.897475 0.548932 18 C 0.002606 -0.039255 -0.033927 -0.042807 0.548932 4.893560 19 C -0.034861 0.545217 -0.040981 -0.034773 -0.045050 0.543486 20 H -0.001798 -0.035087 0.002616 0.000124 0.002404 -0.026577 21 H -0.000085 0.002020 0.000210 0.002441 -0.030144 0.381425 22 H 0.000005 0.000223 0.002380 -0.030169 0.381924 -0.029978 23 H -0.000093 0.002224 -0.030133 0.382023 -0.030084 0.002397 24 H -0.002523 -0.033514 0.378885 -0.027291 0.002378 0.000106 25 O 0.197699 -0.048427 -0.001759 0.000415 -0.000002 -0.000041 26 H -0.025754 0.002030 0.002287 -0.000159 -0.000018 -0.000040 27 H 0.411373 -0.067001 0.004723 0.000031 -0.000019 0.000268 28 O -0.047755 -0.009481 0.005568 0.000015 0.000005 0.000009 29 H -0.008988 -0.000597 0.000605 0.000050 0.000000 0.000000 30 H -0.056992 0.006674 0.000129 0.000000 0.000000 0.000002 19 20 21 22 23 24 1 C -0.003986 -0.000057 0.000002 0.000000 0.000000 -0.000968 2 C 0.000475 0.000034 -0.000010 0.000000 0.000000 -0.000013 3 C -0.000632 0.002600 -0.000006 0.000000 0.000000 0.000001 4 C -0.000231 0.000837 -0.000002 0.000000 0.000000 0.000000 5 C -0.000082 0.000062 0.000006 0.000000 0.000000 0.000000 6 C 0.000152 -0.000278 0.000020 -0.000001 0.000000 0.000001 7 C -0.001118 -0.000690 -0.000003 -0.000001 0.000000 -0.000003 8 H -0.000533 -0.000006 0.000000 0.000000 0.000000 0.000013 9 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000020 0.000032 0.000000 0.000000 0.000000 0.000000 13 C -0.034861 -0.001798 -0.000085 0.000005 -0.000093 -0.002523 14 C 0.545217 -0.035087 0.002020 0.000223 0.002224 -0.033514 15 C -0.040981 0.002616 0.000210 0.002380 -0.030133 0.378885 16 C -0.034773 0.000124 0.002441 -0.030169 0.382023 -0.027291 17 C -0.045050 0.002404 -0.030144 0.381924 -0.030084 0.002378 18 C 0.543486 -0.026577 0.381425 -0.029978 0.002397 0.000106 19 C 4.914384 0.378249 -0.028701 0.002464 0.000254 0.002693 20 H 0.378249 0.465683 -0.001444 -0.000100 0.000009 -0.000102 21 H -0.028701 -0.001444 0.472363 -0.001425 -0.000104 0.000009 22 H 0.002464 -0.000100 -0.001425 0.473861 -0.001441 -0.000099 23 H 0.000254 0.000009 -0.000104 -0.001441 0.473991 -0.001415 24 H 0.002693 -0.000102 0.000009 -0.000099 -0.001415 0.462677 25 O 0.002007 0.000023 0.000000 0.000000 0.000001 0.005317 26 H 0.000386 0.000005 0.000000 0.000000 0.000003 -0.000177 27 H -0.000461 0.002538 -0.000005 0.000000 0.000002 0.000142 28 O -0.000140 0.000002 0.000000 0.000000 -0.000006 0.003404 29 H -0.000019 0.000000 0.000000 0.000000 -0.000001 0.000716 30 H -0.000083 -0.000003 0.000000 0.000000 0.000000 0.000035 25 26 27 28 29 30 1 C -0.060618 0.006633 -0.043183 0.223419 -0.029513 0.415779 2 C 0.002549 -0.000183 -0.000718 -0.046016 0.006312 -0.058226 3 C 0.000009 -0.000001 0.001979 0.001228 -0.000116 -0.000883 4 C 0.000000 0.000000 0.000005 -0.000041 0.000002 0.000099 5 C 0.000000 0.000000 0.000003 0.000002 0.000000 -0.000001 6 C 0.000000 0.000000 -0.000008 0.000210 0.000004 -0.000008 7 C 0.000005 -0.000003 0.000441 -0.001980 -0.000025 0.003733 8 H -0.000012 0.000000 -0.000007 0.005274 -0.000152 0.000144 9 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000005 12 H -0.000020 0.000001 0.000697 0.000024 -0.000003 0.002322 13 C 0.197699 -0.025754 0.411373 -0.047755 -0.008988 -0.056992 14 C -0.048427 0.002030 -0.067001 -0.009481 -0.000597 0.006674 15 C -0.001759 0.002287 0.004723 0.005568 0.000605 0.000129 16 C 0.000415 -0.000159 0.000031 0.000015 0.000050 0.000000 17 C -0.000002 -0.000018 -0.000019 0.000005 0.000000 0.000000 18 C -0.000041 -0.000040 0.000268 0.000009 0.000000 0.000002 19 C 0.002007 0.000386 -0.000461 -0.000140 -0.000019 -0.000083 20 H 0.000023 0.000005 0.002538 0.000002 0.000000 -0.000003 21 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000003 0.000002 -0.000006 -0.000001 0.000000 24 H 0.005317 -0.000177 0.000142 0.003404 0.000716 0.000035 25 O 8.454572 0.255577 -0.031723 -0.005850 0.015851 0.000839 26 H 0.255577 0.313850 -0.002307 -0.000027 -0.000703 -0.000377 27 H -0.031723 -0.002307 0.547860 0.003055 0.000484 -0.000910 28 O -0.005850 -0.000027 0.003055 8.417743 0.255929 -0.034729 29 H 0.015851 -0.000703 0.000484 0.255929 0.294680 -0.001721 30 H 0.000839 -0.000377 -0.000910 -0.034729 -0.001721 0.548380 Mulliken charges: 1 1 C 0.171859 2 C -0.023243 3 C -0.227356 4 C -0.201716 5 C -0.204031 6 C -0.199979 7 C -0.183993 8 H 0.242470 9 H 0.200117 10 H 0.198274 11 H 0.198349 12 H 0.196438 13 C 0.135698 14 C -0.036186 15 C -0.201329 16 C -0.203151 17 C -0.201196 18 C -0.200190 19 C -0.198096 20 H 0.210922 21 H 0.203432 22 H 0.202358 23 H 0.202372 24 H 0.209729 25 O -0.786413 26 H 0.448977 27 H 0.172741 28 O -0.769862 29 H 0.467205 30 H 0.175799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.347659 2 C -0.023243 3 C -0.030918 4 C -0.003367 5 C -0.005756 6 C 0.000138 7 C 0.058477 13 C 0.308439 14 C -0.036186 15 C 0.008400 16 C -0.000779 17 C 0.001162 18 C 0.003242 19 C 0.012825 25 O -0.337436 28 O -0.302657 APT charges: 1 1 C 0.462180 2 C -0.018860 3 C -0.056008 4 C -0.019288 5 C -0.031972 6 C -0.012334 7 C -0.069558 8 H 0.074775 9 H 0.026028 10 H 0.027577 11 H 0.024735 12 H 0.033663 13 C 0.463802 14 C -0.075642 15 C -0.052963 16 C -0.011366 17 C -0.029152 18 C -0.018237 19 C -0.055077 20 H 0.042027 21 H 0.029410 22 H 0.030597 23 H 0.026185 24 H 0.054460 25 O -0.669663 26 H 0.275344 27 H -0.059563 28 O -0.623501 29 H 0.319113 30 H -0.086713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.375467 2 C -0.018860 3 C -0.022345 4 C 0.005447 5 C -0.004395 6 C 0.013694 7 C 0.005217 13 C 0.404238 14 C -0.075642 15 C 0.001497 16 C 0.014819 17 C 0.001445 18 C 0.011173 19 C -0.013050 25 O -0.394319 28 O -0.304388 Electronic spatial extent (au): = 3267.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3085 Y= 1.1874 Z= 1.9807 Tot= 2.6543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6775 YY= -90.6499 ZZ= -92.7633 XY= 3.1796 XZ= 5.8183 YZ= -4.2140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6861 YY= -0.2863 ZZ= -2.3997 XY= 3.1796 XZ= 5.8183 YZ= -4.2140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2257 YYY= 4.5238 ZZZ= 4.4759 XYY= -7.3414 XXY= -2.2672 XXZ= 2.3267 XZZ= -6.4132 YZZ= -3.2942 YYZ= -1.2925 XYZ= -2.8658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2393.8290 YYYY= -1379.1259 ZZZZ= -550.8171 XXXY= 103.9919 XXXZ= 87.8077 YYYX= -4.3213 YYYZ= 22.5375 ZZZX= 15.8379 ZZZY= -17.9196 XXYY= -577.6058 XXZZ= -475.1582 YYZZ= -318.8826 XXYZ= -35.1667 YYXZ= 10.1124 ZZXY= 26.5968 N-N= 1.075199106813D+03 E-N=-3.758821034729D+03 KE= 6.865533078956D+02 Exact polarizability: 137.239 9.800 150.401 33.303 -9.098 112.358 Approx polarizability: 122.245 10.736 148.021 36.179 -8.726 122.841 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0004 0.0000 0.7165 0.7780 0.8425 Low frequencies --- 32.0433 48.1436 50.0117 Diagonal vibrational polarizability: 22.3047476 46.0345391 29.6567268 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 -- 32.0433 48.1436 50.0117 Red. masses -- 4.6194 3.9748 4.0940 Frc consts -- 0.0028 0.0054 0.0060 IR Inten -- 0.1318 0.2536 0.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.00 -0.02 -0.05 0.01 0.02 -0.02 2 6 0.04 0.02 0.01 -0.01 -0.01 -0.03 0.02 0.01 -0.01 3 6 0.08 -0.09 -0.03 -0.10 0.04 0.06 -0.09 0.09 0.10 4 6 0.14 -0.14 -0.01 -0.15 0.08 0.12 -0.06 0.06 0.08 5 6 0.16 -0.09 0.05 -0.10 0.06 0.09 0.10 -0.05 -0.06 6 6 0.11 0.02 0.09 0.00 -0.01 0.00 0.21 -0.14 -0.16 7 6 0.05 0.08 0.07 0.04 -0.04 -0.06 0.17 -0.11 -0.14 8 1 0.01 0.16 0.10 0.10 -0.09 -0.12 0.26 -0.17 -0.22 9 1 0.12 0.07 0.14 0.03 -0.02 -0.02 0.33 -0.23 -0.26 10 1 0.21 -0.13 0.06 -0.14 0.09 0.14 0.13 -0.08 -0.08 11 1 0.18 -0.23 -0.04 -0.22 0.13 0.19 -0.15 0.13 0.16 12 1 0.07 -0.14 -0.08 -0.14 0.07 0.08 -0.21 0.18 0.20 13 6 0.01 0.05 0.00 0.02 -0.03 -0.02 0.01 0.02 -0.03 14 6 -0.04 0.02 -0.02 0.03 -0.02 0.00 0.00 0.02 -0.01 15 6 -0.15 -0.06 0.08 -0.09 -0.03 0.12 -0.01 0.02 0.00 16 6 -0.22 -0.09 0.07 -0.07 -0.02 0.12 -0.08 0.01 0.06 17 6 -0.17 -0.04 -0.04 0.09 0.00 -0.01 -0.13 -0.01 0.12 18 6 -0.06 0.04 -0.14 0.22 0.01 -0.13 -0.12 0.00 0.10 19 6 0.01 0.07 -0.13 0.18 0.00 -0.13 -0.05 0.01 0.04 20 1 0.09 0.13 -0.21 0.28 0.00 -0.22 -0.05 0.01 0.03 21 1 -0.02 0.08 -0.22 0.34 0.02 -0.24 -0.16 -0.01 0.14 22 1 -0.23 -0.07 -0.04 0.11 0.01 -0.01 -0.19 -0.02 0.17 23 1 -0.30 -0.15 0.15 -0.17 -0.03 0.22 -0.09 0.01 0.07 24 1 -0.19 -0.10 0.16 -0.21 -0.05 0.22 0.02 0.03 -0.04 25 8 0.04 0.02 0.03 0.01 -0.03 -0.02 0.01 0.02 -0.03 26 1 0.05 -0.01 0.07 0.03 -0.04 0.04 0.00 0.02 -0.04 27 1 0.03 0.08 -0.01 0.04 -0.05 -0.03 0.00 0.02 -0.02 28 8 -0.01 0.11 -0.02 -0.03 0.02 -0.05 0.02 0.02 -0.02 29 1 -0.01 0.11 -0.05 -0.04 0.04 -0.05 0.02 0.02 -0.03 30 1 -0.03 0.03 -0.05 0.00 -0.03 -0.09 0.00 0.01 -0.02 4 5 6 A A A Frequencies -- 103.5666 108.1480 215.7074 Red. masses -- 5.5865 4.8339 4.6772 Frc consts -- 0.0353 0.0333 0.1282 IR Inten -- 2.7464 0.6318 0.8924 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.08 0.01 -0.06 -0.11 0.00 0.03 -0.02 2 6 0.06 -0.08 0.04 0.05 -0.11 -0.14 -0.04 0.07 -0.09 3 6 0.10 -0.04 0.00 -0.01 -0.12 -0.08 -0.06 0.01 -0.06 4 6 0.04 0.02 -0.03 -0.09 -0.06 0.07 -0.02 -0.04 0.02 5 6 -0.07 0.03 -0.01 -0.13 0.03 0.16 0.06 -0.01 0.05 6 6 -0.10 -0.02 0.03 -0.04 0.02 0.07 0.08 0.07 0.02 7 6 -0.03 -0.08 0.05 0.05 -0.05 -0.08 0.02 0.11 -0.05 8 1 -0.05 -0.12 0.08 0.09 -0.04 -0.12 0.04 0.18 -0.08 9 1 -0.18 -0.01 0.04 -0.05 0.08 0.13 0.15 0.10 0.05 10 1 -0.13 0.08 -0.02 -0.21 0.09 0.28 0.10 -0.04 0.10 11 1 0.07 0.06 -0.06 -0.15 -0.06 0.12 -0.04 -0.11 0.05 12 1 0.18 -0.04 -0.01 -0.01 -0.17 -0.13 -0.12 -0.03 -0.09 13 6 -0.03 0.04 -0.08 0.13 0.08 -0.02 -0.02 0.03 -0.04 14 6 0.05 0.07 -0.12 0.13 0.07 -0.05 -0.14 -0.02 -0.06 15 6 -0.04 0.09 -0.03 0.13 0.02 -0.06 -0.15 0.07 -0.04 16 6 -0.14 0.08 0.11 0.02 -0.02 -0.03 -0.05 0.14 0.00 17 6 -0.13 0.06 0.14 -0.11 -0.01 0.03 0.06 0.10 0.01 18 6 0.00 0.05 0.01 -0.10 0.05 0.03 0.03 -0.01 0.02 19 6 0.08 0.05 -0.11 0.02 0.09 -0.01 -0.09 -0.07 -0.01 20 1 0.16 0.04 -0.19 0.02 0.13 -0.01 -0.11 -0.15 0.00 21 1 0.02 0.03 0.03 -0.20 0.06 0.08 0.11 -0.06 0.05 22 1 -0.22 0.05 0.26 -0.21 -0.04 0.08 0.16 0.14 0.01 23 1 -0.22 0.09 0.19 0.02 -0.07 -0.04 -0.05 0.23 0.01 24 1 -0.05 0.11 -0.05 0.21 0.01 -0.09 -0.22 0.11 -0.07 25 8 -0.08 0.09 -0.15 0.07 0.11 0.20 0.14 -0.12 0.16 26 1 -0.11 0.15 -0.23 0.11 0.21 0.21 0.17 -0.25 0.30 27 1 -0.14 0.03 -0.03 0.25 0.15 -0.07 0.05 0.18 -0.07 28 8 0.21 -0.25 0.05 -0.10 -0.05 -0.06 0.06 -0.24 0.00 29 1 0.13 -0.15 0.06 -0.10 -0.04 0.01 0.10 -0.28 0.08 30 1 0.04 -0.04 0.25 -0.03 -0.08 -0.11 0.07 0.12 0.13 7 8 9 A A A Frequencies -- 235.2717 243.1244 277.6985 Red. masses -- 4.5021 5.0585 3.6689 Frc consts -- 0.1468 0.1762 0.1667 IR Inten -- 1.4706 2.2607 9.4573 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 0.02 -0.03 0.02 -0.03 -0.07 2 6 0.13 -0.11 -0.04 -0.06 0.08 -0.12 -0.03 -0.03 0.04 3 6 0.18 -0.10 -0.08 -0.09 0.01 -0.09 -0.09 -0.01 0.08 4 6 0.03 0.03 -0.01 -0.04 -0.05 0.02 -0.05 -0.04 0.01 5 6 -0.11 0.10 0.07 0.06 -0.01 0.05 -0.02 -0.11 -0.07 6 6 -0.01 -0.04 -0.02 0.09 0.08 0.01 -0.09 -0.06 0.00 7 6 0.14 -0.16 -0.09 0.01 0.13 -0.08 -0.12 -0.03 0.06 8 1 0.17 -0.23 -0.11 0.04 0.21 -0.11 -0.15 -0.04 0.10 9 1 -0.06 -0.04 -0.01 0.17 0.11 0.04 -0.10 -0.06 -0.01 10 1 -0.28 0.23 0.18 0.11 -0.06 0.10 0.04 -0.17 -0.15 11 1 0.02 0.09 0.00 -0.07 -0.13 0.05 -0.04 -0.02 -0.01 12 1 0.25 -0.11 -0.10 -0.16 -0.04 -0.13 -0.12 0.01 0.10 13 6 -0.02 0.03 0.01 0.01 0.00 0.02 0.05 0.02 -0.05 14 6 -0.11 0.02 0.10 0.05 0.04 0.17 0.03 0.05 0.07 15 6 -0.15 0.02 0.13 0.04 -0.07 0.18 -0.01 0.01 0.10 16 6 -0.03 0.04 0.00 0.03 -0.12 0.03 0.00 0.00 0.02 17 6 0.07 0.07 -0.11 0.02 -0.05 -0.09 0.02 0.04 -0.07 18 6 -0.05 0.05 0.00 -0.03 0.05 -0.02 -0.04 0.07 0.00 19 6 -0.16 0.02 0.12 -0.01 0.09 0.13 -0.04 0.08 0.08 20 1 -0.21 0.03 0.17 -0.02 0.18 0.16 -0.06 0.13 0.10 21 1 -0.03 0.06 -0.02 -0.08 0.12 -0.09 -0.07 0.09 -0.02 22 1 0.21 0.10 -0.26 0.04 -0.08 -0.21 0.06 0.04 -0.16 23 1 0.00 0.04 -0.03 0.05 -0.22 0.00 0.01 -0.05 0.00 24 1 -0.19 0.01 0.17 0.10 -0.13 0.24 -0.02 -0.02 0.17 25 8 0.05 -0.03 -0.10 -0.08 0.11 -0.18 0.06 0.02 0.02 26 1 0.06 -0.17 0.02 -0.10 0.14 -0.23 0.23 -0.17 0.47 27 1 -0.04 -0.02 0.02 0.00 -0.18 0.03 0.17 0.00 -0.09 28 8 0.01 0.05 0.01 0.00 -0.24 0.03 0.22 0.03 -0.17 29 1 -0.04 0.10 0.01 -0.04 -0.16 0.17 0.26 -0.07 -0.38 30 1 -0.09 -0.04 0.04 0.11 0.11 0.08 -0.03 -0.04 -0.06 10 11 12 A A A Frequencies -- 301.7322 348.5345 376.0913 Red. masses -- 4.4166 1.3609 3.5311 Frc consts -- 0.2369 0.0974 0.2943 IR Inten -- 23.3205 107.9897 18.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.03 0.01 0.02 0.03 -0.09 -0.08 2 6 -0.02 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.08 0.01 3 6 -0.06 -0.02 0.03 0.03 0.00 -0.03 0.01 0.09 0.11 4 6 -0.04 -0.05 0.02 0.02 0.01 -0.01 0.04 0.09 0.02 5 6 -0.02 -0.08 -0.02 0.00 0.04 0.02 0.11 0.01 -0.07 6 6 -0.05 -0.04 0.00 0.03 0.01 -0.01 -0.03 0.03 0.06 7 6 -0.07 -0.01 0.02 0.03 0.00 -0.02 0.00 0.00 0.11 8 1 -0.09 -0.02 0.04 0.05 0.01 -0.04 -0.04 0.02 0.15 9 1 -0.03 -0.03 0.01 0.04 0.00 -0.01 -0.13 0.04 0.08 10 1 0.01 -0.10 -0.04 -0.03 0.06 0.05 0.16 -0.04 -0.17 11 1 -0.04 -0.04 0.02 0.02 -0.01 -0.01 0.02 0.13 0.04 12 1 -0.09 -0.02 0.03 0.04 -0.01 -0.04 0.02 0.17 0.20 13 6 0.04 0.01 0.03 -0.05 -0.01 0.01 0.09 0.02 -0.08 14 6 0.03 0.04 0.02 -0.01 0.00 0.01 0.05 0.00 -0.10 15 6 0.08 0.06 -0.02 0.02 -0.01 -0.02 -0.10 -0.02 0.04 16 6 0.02 0.04 -0.01 0.03 -0.01 -0.02 -0.02 0.00 0.00 17 6 -0.08 0.06 0.02 -0.02 -0.02 0.03 0.08 0.01 -0.06 18 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 -0.05 -0.04 0.06 19 6 0.04 0.10 -0.05 0.05 0.00 -0.03 -0.04 -0.04 0.01 20 1 0.07 0.16 -0.06 0.07 0.00 -0.05 -0.06 -0.07 0.03 21 1 -0.04 0.09 -0.03 -0.02 -0.01 0.02 -0.11 -0.07 0.13 22 1 -0.16 0.03 0.06 -0.06 -0.03 0.06 0.16 0.03 -0.12 23 1 0.03 0.00 -0.03 0.05 -0.01 -0.04 -0.04 0.02 0.02 24 1 0.09 0.06 -0.02 -0.01 -0.04 0.05 -0.21 -0.03 0.12 25 8 0.25 -0.14 -0.22 -0.09 0.02 -0.03 0.00 0.10 -0.05 26 1 0.30 -0.63 0.19 0.24 -0.36 0.85 0.18 0.01 0.37 27 1 -0.06 -0.04 0.07 -0.05 -0.04 0.01 0.10 0.03 -0.09 28 8 -0.15 -0.01 0.13 0.01 0.00 0.00 -0.17 -0.10 -0.02 29 1 -0.14 0.02 0.27 0.03 -0.04 -0.07 -0.38 0.21 0.19 30 1 0.02 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.12 -0.11 13 14 15 A A A Frequencies -- 394.7843 396.9711 417.2601 Red. masses -- 3.3576 3.2668 5.6614 Frc consts -- 0.3083 0.3033 0.5807 IR Inten -- 1.6872 4.9175 3.3711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.11 -0.12 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.08 0.03 3 6 -0.13 0.11 0.12 0.07 -0.05 -0.05 0.08 0.06 0.02 4 6 0.13 -0.10 -0.12 -0.06 0.06 0.06 0.05 0.13 0.00 5 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.11 0.11 -0.03 6 6 -0.12 0.11 0.12 0.06 -0.05 -0.05 0.06 0.02 0.03 7 6 0.13 -0.11 -0.12 -0.07 0.05 0.08 0.05 0.01 0.11 8 1 0.26 -0.20 -0.23 -0.13 0.10 0.14 0.04 0.05 0.12 9 1 -0.24 0.20 0.23 0.11 -0.10 -0.11 -0.03 -0.02 -0.01 10 1 0.00 0.01 0.01 0.01 -0.01 -0.02 0.10 0.11 -0.07 11 1 0.24 -0.20 -0.22 -0.12 0.12 0.12 0.02 0.14 0.03 12 1 -0.23 0.20 0.22 0.13 -0.09 -0.09 0.18 0.12 0.08 13 6 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.07 -0.17 -0.01 14 6 0.00 0.00 0.01 0.02 0.00 -0.03 -0.01 -0.01 0.15 15 6 0.08 0.02 -0.07 0.13 0.02 -0.14 0.10 0.09 0.05 16 6 -0.07 -0.02 0.07 -0.14 -0.04 0.13 0.04 0.06 -0.01 17 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.14 0.10 0.01 18 6 0.08 0.02 -0.07 0.14 0.02 -0.12 -0.02 0.12 -0.10 19 6 -0.07 -0.01 0.07 -0.15 -0.04 0.14 0.00 0.12 0.01 20 1 -0.14 -0.02 0.14 -0.29 -0.09 0.28 0.05 0.26 -0.03 21 1 0.14 0.04 -0.14 0.24 0.04 -0.23 0.04 0.15 -0.17 22 1 -0.01 -0.01 0.00 0.03 -0.01 -0.01 -0.20 0.07 0.02 23 1 -0.14 -0.04 0.13 -0.28 -0.06 0.27 0.09 -0.05 -0.07 24 1 0.16 0.03 -0.13 0.24 0.04 -0.23 0.19 0.11 -0.04 25 8 -0.01 0.00 -0.01 -0.01 0.04 -0.02 -0.09 -0.24 0.08 26 1 0.03 -0.06 0.10 0.10 -0.07 0.27 -0.18 -0.11 -0.16 27 1 -0.01 0.00 0.00 0.01 0.02 -0.01 0.03 -0.26 -0.05 28 8 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.08 -0.11 -0.16 29 1 0.04 -0.07 -0.02 0.00 -0.03 0.01 -0.01 -0.20 -0.14 30 1 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.08 -0.15 -0.18 16 17 18 A A A Frequencies -- 472.0045 485.3561 496.4174 Red. masses -- 6.3203 6.6172 1.2297 Frc consts -- 0.8296 0.9184 0.1785 IR Inten -- 0.3526 1.6418 145.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.03 -0.02 0.07 -0.03 0.02 -0.01 2 6 0.09 -0.07 -0.07 0.06 -0.05 -0.11 0.01 -0.02 0.01 3 6 0.04 -0.03 -0.01 0.07 -0.08 -0.14 0.01 0.01 0.02 4 6 -0.08 0.07 0.08 -0.20 0.13 0.17 0.02 0.01 0.00 5 6 0.10 -0.10 -0.10 0.23 -0.18 -0.19 0.00 0.02 0.00 6 6 -0.10 0.06 0.07 -0.17 0.18 0.16 0.01 -0.01 0.00 7 6 0.03 -0.04 -0.03 0.10 -0.05 -0.15 0.00 -0.01 0.03 8 1 -0.08 0.04 0.08 -0.08 0.14 0.01 -0.01 0.00 0.04 9 1 -0.14 0.10 0.12 -0.17 0.22 0.21 -0.02 -0.01 0.00 10 1 0.08 -0.08 -0.09 0.13 -0.11 -0.07 -0.01 0.02 -0.01 11 1 -0.11 0.11 0.11 -0.22 0.11 0.19 0.01 0.02 0.00 12 1 -0.08 0.06 0.10 -0.18 0.08 0.06 0.03 0.02 0.03 13 6 -0.01 0.10 0.01 -0.05 -0.05 0.06 -0.02 0.04 -0.01 14 6 -0.13 0.00 0.07 0.00 -0.02 0.02 0.00 0.02 -0.01 15 6 -0.14 -0.06 0.07 0.08 0.03 -0.06 -0.02 -0.02 0.00 16 6 0.20 0.02 -0.21 -0.09 0.00 0.10 -0.01 -0.02 0.00 17 6 -0.21 -0.11 0.26 0.09 0.06 -0.11 0.03 -0.02 -0.01 18 6 0.23 0.01 -0.17 -0.11 -0.01 0.08 0.00 0.00 0.03 19 6 -0.10 -0.05 0.11 0.06 0.02 -0.08 0.02 0.00 0.00 20 1 0.14 -0.07 -0.13 -0.05 0.03 0.03 0.02 -0.02 0.00 21 1 0.25 0.02 -0.20 -0.07 -0.01 0.06 -0.02 0.00 0.03 22 1 -0.12 -0.09 0.18 0.02 0.04 -0.04 0.03 -0.02 -0.01 23 1 0.22 0.08 -0.22 -0.06 -0.01 0.06 0.00 0.01 0.00 24 1 0.14 -0.01 -0.17 -0.05 0.01 0.05 0.04 -0.04 0.00 25 8 0.04 0.10 -0.03 -0.08 -0.06 0.02 0.02 0.02 -0.02 26 1 0.05 0.04 0.03 -0.06 -0.05 0.04 0.00 0.00 -0.06 27 1 0.03 0.10 -0.01 -0.13 -0.07 0.10 -0.01 0.05 -0.01 28 8 0.01 -0.01 -0.01 0.05 0.09 0.08 -0.07 0.01 -0.01 29 1 0.04 -0.05 0.01 0.25 -0.19 -0.08 0.56 -0.80 -0.10 30 1 -0.11 0.02 0.06 0.03 -0.03 0.06 -0.06 0.01 -0.01 19 20 21 A A A Frequencies -- 523.3908 562.4999 600.3448 Red. masses -- 5.2822 5.5578 3.7007 Frc consts -- 0.8525 1.0361 0.7859 IR Inten -- 28.7528 0.2453 49.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.06 -0.08 0.07 -0.04 -0.12 -0.03 0.07 2 6 -0.02 0.02 -0.05 -0.24 0.24 0.29 0.01 -0.14 -0.08 3 6 -0.05 0.02 -0.04 0.15 -0.10 -0.05 -0.07 0.01 -0.05 4 6 0.00 -0.03 -0.01 -0.05 0.08 0.09 -0.04 0.01 -0.08 5 6 -0.01 0.00 0.03 0.04 -0.05 -0.06 0.06 0.08 0.00 6 6 0.03 0.01 -0.01 -0.10 0.04 0.07 0.06 0.02 0.01 7 6 -0.03 0.04 -0.05 0.11 -0.12 -0.07 0.02 0.01 0.06 8 1 0.00 0.08 -0.07 0.17 -0.23 -0.12 0.00 0.14 0.07 9 1 0.06 0.03 0.01 0.18 -0.21 -0.20 -0.11 0.06 0.08 10 1 0.02 -0.02 0.04 -0.08 0.05 0.01 0.07 0.07 0.05 11 1 -0.02 -0.07 0.01 0.28 -0.13 -0.22 -0.18 0.02 0.06 12 1 -0.07 -0.01 -0.08 0.21 -0.14 -0.10 -0.06 0.10 0.05 13 6 0.08 -0.17 0.01 -0.01 0.02 -0.09 -0.14 0.09 -0.02 14 6 0.27 -0.04 -0.21 0.15 0.07 -0.13 0.12 0.15 -0.15 15 6 -0.10 0.02 0.15 -0.03 -0.02 0.06 -0.04 -0.04 0.01 16 6 0.09 0.09 -0.05 0.03 -0.03 -0.03 0.01 -0.06 -0.05 17 6 -0.11 0.11 0.03 0.00 -0.04 0.01 0.05 -0.12 0.02 18 6 0.03 0.04 -0.12 0.04 0.02 -0.01 0.06 0.06 0.04 19 6 -0.16 -0.03 0.05 -0.01 0.02 0.07 0.03 0.07 0.10 20 1 -0.14 0.07 0.05 -0.03 0.00 0.09 -0.06 -0.04 0.18 21 1 -0.13 -0.06 0.13 -0.14 0.02 0.11 -0.23 0.09 0.17 22 1 0.03 0.14 -0.11 0.04 -0.04 -0.05 0.01 -0.14 0.01 23 1 -0.12 -0.03 0.14 -0.12 -0.05 0.11 -0.20 -0.03 0.16 24 1 -0.12 0.08 0.06 -0.02 -0.05 0.10 -0.07 -0.13 0.17 25 8 -0.11 -0.05 0.00 0.05 -0.04 0.01 0.03 -0.11 0.02 26 1 0.02 0.05 0.18 0.00 -0.05 -0.08 -0.11 -0.25 -0.17 27 1 -0.06 -0.15 0.07 0.03 0.06 -0.11 -0.22 0.16 0.01 28 8 -0.01 0.11 0.12 -0.05 -0.08 -0.07 0.06 0.02 0.00 29 1 0.35 -0.37 -0.03 -0.13 0.04 0.06 -0.14 0.24 -0.15 30 1 0.30 -0.11 -0.11 0.04 0.13 -0.06 -0.27 -0.06 0.18 22 23 24 A A A Frequencies -- 631.4308 632.2134 652.8152 Red. masses -- 6.3339 6.3353 5.1795 Frc consts -- 1.4879 1.4919 1.3005 IR Inten -- 0.0077 0.9684 19.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 -0.01 0.01 0.08 0.18 -0.06 2 6 0.02 0.00 -0.02 -0.06 0.03 -0.12 0.24 0.10 -0.06 3 6 0.01 0.01 0.01 0.05 0.27 -0.18 0.10 -0.03 0.17 4 6 0.02 0.00 0.02 0.26 0.10 0.19 0.12 -0.06 0.12 5 6 -0.01 -0.01 0.01 0.07 -0.04 0.12 -0.15 -0.17 -0.01 6 6 -0.01 -0.01 0.00 -0.05 -0.29 0.20 -0.05 0.03 -0.14 7 6 -0.02 0.00 -0.01 -0.24 -0.10 -0.16 -0.05 0.08 -0.09 8 1 -0.04 0.01 0.01 -0.19 0.07 -0.22 -0.22 -0.05 0.09 9 1 -0.01 0.02 0.03 0.06 -0.21 0.27 -0.05 0.26 0.09 10 1 -0.02 0.00 -0.01 -0.11 0.13 -0.22 -0.20 -0.13 0.00 11 1 0.00 0.02 0.03 0.17 -0.04 0.28 0.04 0.29 0.17 12 1 -0.02 0.01 0.00 -0.07 0.20 -0.23 -0.13 -0.04 0.18 13 6 -0.02 0.01 -0.03 -0.02 0.02 -0.01 -0.09 0.00 -0.09 14 6 0.09 0.08 0.08 -0.01 0.03 -0.01 0.03 0.07 -0.05 15 6 0.02 0.29 0.10 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 16 6 -0.24 0.12 -0.23 0.00 -0.02 0.00 0.02 -0.04 -0.01 17 6 -0.08 -0.08 -0.10 0.02 -0.02 0.01 0.03 -0.06 0.01 18 6 -0.03 -0.31 -0.11 0.01 0.03 0.02 0.03 0.07 0.03 19 6 0.22 -0.11 0.21 0.00 0.02 0.01 0.02 0.06 0.04 20 1 0.21 0.04 0.24 0.00 -0.01 0.00 -0.05 0.00 0.10 21 1 -0.18 -0.21 -0.18 -0.01 0.04 0.01 -0.13 0.10 0.10 22 1 0.16 0.10 0.20 0.00 -0.04 0.00 -0.05 -0.09 0.01 23 1 -0.25 -0.04 -0.24 -0.01 0.01 0.01 -0.09 -0.02 0.10 24 1 0.14 0.18 0.21 0.00 -0.03 0.01 -0.03 -0.08 0.10 25 8 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.12 -0.14 0.05 26 1 0.01 -0.02 0.03 -0.02 -0.03 -0.04 -0.09 -0.07 0.08 27 1 -0.01 -0.01 -0.03 -0.02 0.03 -0.01 -0.13 -0.02 -0.08 28 8 0.00 0.00 0.02 0.00 0.01 -0.03 -0.04 -0.04 -0.01 29 1 0.04 -0.05 0.02 -0.04 0.06 -0.05 -0.03 -0.01 0.25 30 1 0.00 0.03 0.02 -0.03 -0.01 0.02 0.13 0.22 -0.04 25 26 27 A A A Frequencies -- 715.5586 732.1167 769.1273 Red. masses -- 1.5150 1.2335 2.7126 Frc consts -- 0.4570 0.3895 0.9454 IR Inten -- 110.3755 28.4659 10.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.03 -0.02 -0.01 -0.13 0.10 0.03 2 6 0.00 0.00 -0.01 0.04 -0.03 -0.04 0.07 -0.04 -0.06 3 6 -0.02 0.01 0.00 -0.02 0.02 0.02 0.01 0.01 0.03 4 6 -0.02 0.01 0.01 -0.03 0.03 0.03 0.01 0.02 0.05 5 6 -0.01 0.01 0.01 -0.03 0.01 0.02 -0.04 0.00 0.02 6 6 -0.01 0.02 0.01 -0.03 0.03 0.02 -0.03 0.03 0.00 7 6 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 8 1 0.09 -0.07 -0.09 0.18 -0.16 -0.18 0.08 -0.08 -0.09 9 1 0.11 -0.08 -0.10 0.23 -0.17 -0.20 0.13 -0.06 -0.10 10 1 0.13 -0.11 -0.10 0.31 -0.27 -0.29 0.24 -0.23 -0.26 11 1 0.10 -0.10 -0.10 0.24 -0.19 -0.22 0.17 -0.05 -0.10 12 1 0.09 -0.08 -0.10 0.22 -0.18 -0.21 0.11 -0.09 -0.08 13 6 0.01 -0.01 -0.06 0.00 0.00 0.02 -0.09 0.07 0.05 14 6 -0.01 0.05 -0.02 -0.04 0.01 0.02 0.11 -0.03 -0.07 15 6 -0.05 -0.01 -0.02 0.00 0.00 -0.03 0.06 0.00 0.10 16 6 -0.07 -0.02 0.00 0.01 0.00 -0.04 0.07 -0.01 0.11 17 6 0.00 -0.06 0.03 0.02 -0.01 -0.01 -0.06 0.09 0.00 18 6 -0.02 0.04 0.07 0.03 0.02 -0.01 -0.07 -0.11 -0.05 19 6 0.01 0.04 0.05 0.02 0.01 0.00 -0.05 -0.08 -0.04 20 1 0.29 0.05 -0.23 -0.13 -0.03 0.14 0.09 0.03 -0.17 21 1 0.25 0.15 -0.27 -0.14 0.00 0.13 0.16 -0.17 -0.09 22 1 0.33 0.00 -0.30 -0.20 -0.06 0.20 0.27 0.15 -0.31 23 1 0.24 0.11 -0.28 -0.15 0.00 0.12 0.21 -0.14 -0.03 24 1 0.28 0.02 -0.26 -0.16 -0.05 0.14 0.17 0.08 -0.09 25 8 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 26 1 0.01 0.01 0.06 -0.01 0.00 -0.01 -0.05 -0.15 -0.04 27 1 -0.03 0.01 -0.05 -0.01 -0.01 0.02 -0.10 0.10 0.05 28 8 0.00 0.03 0.04 0.00 0.01 0.01 0.01 -0.03 -0.04 29 1 0.00 0.02 0.04 0.03 -0.04 0.00 -0.05 0.05 -0.08 30 1 0.07 -0.05 -0.01 0.00 -0.04 -0.01 -0.24 0.08 0.13 28 29 30 A A A Frequencies -- 825.5250 827.2828 835.4480 Red. masses -- 1.3109 3.6727 1.2523 Frc consts -- 0.5264 1.4810 0.5150 IR Inten -- 2.6756 18.3403 0.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.04 -0.16 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.06 0.00 0.04 -0.05 0.04 0.05 4 6 -0.01 0.00 -0.01 0.08 0.00 0.07 -0.04 0.03 0.04 5 6 0.01 0.01 0.00 -0.04 -0.06 0.00 0.01 -0.01 -0.01 6 6 0.00 -0.02 0.02 0.00 0.10 -0.08 0.04 -0.03 -0.04 7 6 0.00 -0.01 0.01 -0.02 0.07 -0.06 0.04 -0.03 -0.04 8 1 0.02 -0.01 0.00 0.03 -0.01 -0.12 -0.28 0.24 0.25 9 1 -0.01 -0.04 0.00 0.16 0.13 -0.07 -0.31 0.25 0.28 10 1 0.02 0.00 -0.02 -0.10 -0.01 0.07 -0.08 0.06 0.07 11 1 -0.03 -0.02 0.00 0.08 0.14 0.08 0.26 -0.20 -0.24 12 1 -0.01 0.01 0.00 -0.03 0.02 0.08 0.37 -0.30 -0.35 13 6 -0.01 0.01 -0.05 0.00 -0.05 0.30 0.00 0.00 0.02 14 6 -0.01 0.00 0.01 0.04 0.01 -0.04 0.00 0.00 0.00 15 6 -0.05 -0.01 0.07 -0.09 -0.01 -0.04 -0.01 0.00 0.00 16 6 -0.02 -0.01 0.05 -0.10 0.02 -0.05 -0.01 0.00 0.00 17 6 0.00 0.01 -0.01 0.01 -0.04 0.03 0.00 0.00 0.00 18 6 0.03 0.00 -0.04 0.04 0.04 0.02 0.00 0.00 0.00 19 6 0.06 0.01 -0.06 0.03 0.03 -0.02 0.00 0.00 0.00 20 1 -0.39 -0.08 0.38 -0.18 -0.05 0.18 -0.01 0.00 0.01 21 1 -0.28 -0.07 0.26 -0.12 0.04 0.11 -0.02 0.00 0.02 22 1 -0.06 -0.01 0.04 0.21 0.02 -0.10 0.02 0.00 -0.01 23 1 0.25 0.03 -0.22 0.05 0.17 -0.18 0.01 0.01 -0.02 24 1 0.45 0.10 -0.41 0.15 0.03 -0.26 0.02 0.01 -0.03 25 8 -0.01 -0.01 0.01 0.05 0.06 -0.03 0.00 0.00 0.00 26 1 0.02 0.01 0.05 -0.05 -0.18 -0.08 0.00 -0.01 0.00 27 1 0.02 0.01 -0.06 -0.10 -0.06 0.35 0.00 -0.01 0.02 28 8 0.00 0.01 0.02 -0.01 -0.03 -0.13 0.00 0.00 -0.01 29 1 -0.02 0.04 0.06 -0.08 0.01 -0.30 -0.01 0.01 -0.01 30 1 0.01 0.03 0.02 -0.04 -0.23 -0.13 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 858.8951 866.6060 876.4767 Red. masses -- 1.2534 1.2745 1.8964 Frc consts -- 0.5448 0.5639 0.8584 IR Inten -- 0.3694 2.9072 8.8857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.00 -0.02 0.00 0.04 0.15 -0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 3 6 0.01 0.00 0.01 -0.04 0.04 0.05 -0.04 0.00 -0.01 4 6 0.02 0.00 0.02 0.04 -0.02 -0.02 -0.03 -0.02 -0.08 5 6 0.00 -0.01 0.00 0.06 -0.05 -0.05 0.01 0.04 0.00 6 6 0.00 0.02 -0.02 -0.03 0.03 0.01 -0.02 -0.06 0.07 7 6 -0.01 0.02 -0.01 -0.03 0.03 0.01 0.03 -0.06 0.04 8 1 0.02 0.00 -0.04 0.25 -0.20 -0.24 0.02 -0.06 0.05 9 1 0.03 0.03 -0.01 0.09 -0.04 -0.07 -0.11 -0.11 0.04 10 1 -0.03 0.01 0.03 -0.28 0.22 0.26 0.18 -0.10 -0.18 11 1 0.02 0.02 0.01 -0.26 0.23 0.26 -0.35 0.17 0.23 12 1 0.02 -0.01 -0.01 0.39 -0.32 -0.37 0.17 -0.15 -0.19 13 6 -0.01 0.00 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.13 14 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 15 6 -0.04 -0.01 0.04 0.02 0.00 0.01 -0.04 -0.01 -0.02 16 6 0.02 0.00 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.05 17 6 0.07 0.02 -0.07 -0.01 0.01 0.00 0.00 -0.01 0.01 18 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 19 6 -0.04 -0.01 0.04 0.00 0.00 -0.01 0.01 0.01 0.00 20 1 0.39 0.08 -0.38 -0.04 -0.01 0.04 0.11 0.03 -0.10 21 1 -0.11 -0.03 0.11 0.02 -0.01 -0.02 -0.11 0.01 0.10 22 1 -0.34 -0.07 0.32 -0.01 0.00 -0.01 0.24 0.04 -0.18 23 1 -0.22 -0.06 0.23 0.06 -0.02 -0.03 -0.34 0.01 0.26 24 1 0.40 0.09 -0.37 -0.04 -0.01 0.06 0.16 0.04 -0.22 25 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 26 1 0.01 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 0.04 27 1 -0.01 0.02 -0.01 -0.01 0.04 -0.03 0.00 -0.11 0.14 28 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.05 29 1 -0.03 0.03 -0.04 0.01 -0.01 -0.02 0.01 0.01 0.15 30 1 -0.05 -0.05 0.02 -0.05 -0.03 0.04 0.17 0.19 -0.11 34 35 36 A A A Frequencies -- 880.2085 887.7235 894.6116 Red. masses -- 1.2836 1.2623 1.1825 Frc consts -- 0.5859 0.5861 0.5576 IR Inten -- 0.2127 1.3317 0.9185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 -0.04 0.01 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 -0.04 0.02 0.03 0.01 -0.02 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.02 0.03 4 6 0.00 0.00 0.01 0.05 -0.03 -0.02 0.03 -0.02 -0.01 5 6 0.00 -0.01 0.00 -0.04 0.02 0.04 -0.01 0.00 0.00 6 6 0.00 0.01 -0.01 -0.01 0.03 0.00 -0.04 0.05 0.03 7 6 0.00 0.01 0.00 0.05 -0.03 -0.06 0.03 -0.03 -0.04 8 1 0.00 0.01 0.00 -0.21 0.19 0.18 -0.38 0.34 0.33 9 1 0.02 0.00 -0.01 -0.01 0.06 0.02 0.43 -0.32 -0.38 10 1 -0.04 0.03 0.04 0.35 -0.30 -0.31 -0.13 0.10 0.12 11 1 0.05 -0.03 -0.03 -0.32 0.29 0.32 0.02 0.00 -0.01 12 1 -0.01 0.01 0.01 0.14 -0.11 -0.13 0.02 -0.01 -0.01 13 6 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 15 6 -0.03 -0.01 0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 16 6 0.07 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.00 17 6 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.02 0.00 0.01 18 6 -0.07 -0.02 0.06 -0.01 0.00 0.01 0.01 0.00 -0.01 19 6 0.05 0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 20 1 -0.32 -0.06 0.31 -0.07 -0.01 0.07 0.03 0.01 -0.03 21 1 0.47 0.09 -0.44 0.16 0.04 -0.16 -0.14 -0.03 0.13 22 1 -0.01 0.00 0.01 -0.22 -0.05 0.20 0.18 0.04 -0.18 23 1 -0.36 -0.08 0.35 0.17 0.02 -0.15 -0.13 -0.03 0.13 24 1 0.20 0.04 -0.18 -0.05 -0.01 0.06 0.04 0.01 -0.03 25 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.02 0.00 27 1 0.00 0.02 -0.02 0.02 0.02 -0.03 0.02 0.01 -0.03 28 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 29 1 -0.01 0.01 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.02 30 1 -0.02 -0.02 0.01 -0.03 -0.04 0.02 -0.04 -0.03 0.03 37 38 39 A A A Frequencies -- 896.7058 980.6183 1022.8588 Red. masses -- 1.4522 3.1431 6.1853 Frc consts -- 0.6880 1.7808 3.8128 IR Inten -- 3.8595 9.3977 1.0490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 0.26 -0.13 -0.03 -0.01 0.01 0.00 2 6 -0.04 0.01 0.03 -0.01 0.07 0.04 0.01 0.00 0.00 3 6 0.03 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.02 4 6 0.03 0.00 0.03 -0.04 -0.02 -0.05 -0.01 0.00 -0.01 5 6 -0.02 0.00 0.02 0.00 0.01 0.01 0.02 0.02 0.00 6 6 0.02 0.02 -0.05 0.01 -0.03 0.02 0.00 -0.01 0.01 7 6 -0.01 0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.00 -0.02 8 1 0.10 -0.07 -0.13 -0.08 0.03 0.07 -0.02 0.01 -0.02 9 1 -0.19 0.25 0.20 -0.03 -0.01 0.05 0.00 -0.01 0.01 10 1 0.19 -0.17 -0.16 0.05 -0.03 0.01 0.02 0.02 0.00 11 1 -0.07 0.11 0.12 -0.09 -0.03 0.00 0.00 0.00 -0.01 12 1 0.02 -0.01 -0.01 -0.04 0.02 0.01 0.02 -0.02 0.02 13 6 0.00 0.01 -0.08 -0.15 0.14 0.04 -0.01 -0.03 -0.01 14 6 -0.06 -0.01 0.05 -0.07 0.08 -0.01 0.01 -0.04 0.01 15 6 0.03 0.01 -0.01 0.04 0.02 0.04 0.13 0.31 0.21 16 6 0.03 0.00 -0.01 0.08 -0.02 0.08 -0.05 -0.01 -0.06 17 6 -0.04 -0.01 0.03 -0.01 0.00 0.00 0.14 -0.33 0.08 18 6 0.01 0.00 -0.02 -0.02 -0.08 -0.04 0.03 0.06 0.05 19 6 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.27 0.01 -0.29 20 1 0.02 0.00 -0.02 0.01 -0.03 -0.04 -0.27 -0.05 -0.32 21 1 -0.28 -0.06 0.26 -0.03 -0.11 0.00 0.06 0.02 0.07 22 1 0.38 0.08 -0.39 0.01 0.00 -0.04 0.14 -0.34 0.08 23 1 -0.28 -0.08 0.29 0.07 -0.11 0.08 -0.05 -0.06 -0.05 24 1 0.06 0.01 -0.03 0.06 0.00 0.08 0.21 0.28 0.25 25 8 0.02 0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.00 26 1 0.03 0.05 0.00 -0.16 -0.35 -0.07 0.00 -0.02 0.00 27 1 0.05 0.03 -0.11 -0.50 0.33 0.18 -0.01 0.03 0.00 28 8 0.00 0.02 0.03 -0.04 0.01 -0.09 0.00 0.00 0.00 29 1 0.00 0.00 -0.07 0.01 -0.02 0.18 0.01 -0.01 -0.02 30 1 -0.08 -0.09 0.06 0.33 -0.14 -0.16 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1023.5511 1065.8698 1068.5526 Red. masses -- 6.2057 2.5877 2.2101 Frc consts -- 3.8306 1.7321 1.4868 IR Inten -- 0.6345 5.5170 10.3878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.01 0.03 0.03 0.01 -0.02 2 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 3 6 0.03 -0.28 0.28 0.03 0.02 0.03 -0.05 -0.02 -0.04 4 6 -0.04 0.00 -0.05 -0.06 0.03 -0.09 0.08 -0.04 0.13 5 6 0.24 0.29 0.01 -0.05 -0.07 0.00 0.08 0.10 0.00 6 6 0.02 -0.04 0.04 0.04 -0.05 0.09 -0.06 0.07 -0.12 7 6 -0.28 0.00 -0.29 0.00 0.04 -0.03 0.00 -0.06 0.05 8 1 -0.26 0.01 -0.34 0.07 0.18 -0.11 -0.11 -0.31 0.17 9 1 0.03 0.01 0.07 0.20 0.04 0.18 -0.31 -0.09 -0.28 10 1 0.26 0.29 0.03 -0.05 -0.08 0.01 0.08 0.12 -0.01 11 1 -0.02 0.03 -0.05 0.00 0.19 -0.17 -0.02 -0.32 0.26 12 1 0.08 -0.26 0.32 0.19 0.10 0.10 -0.29 -0.16 -0.17 13 6 0.01 0.00 0.00 -0.08 -0.05 -0.04 -0.05 -0.01 -0.01 14 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 15 6 -0.01 -0.03 -0.02 0.05 -0.01 0.05 0.03 -0.01 0.03 16 6 0.00 0.00 0.00 -0.09 -0.05 -0.11 -0.05 -0.03 -0.06 17 6 -0.01 0.03 -0.01 -0.06 0.11 -0.04 -0.03 0.07 -0.02 18 6 0.00 0.00 0.00 0.08 0.11 0.11 0.05 0.06 0.06 19 6 0.02 0.00 0.02 0.01 -0.07 0.00 0.00 -0.04 -0.01 20 1 0.01 0.00 0.03 0.04 -0.36 -0.05 0.01 -0.21 -0.03 21 1 0.00 0.00 0.00 0.26 -0.03 0.26 0.16 -0.03 0.16 22 1 -0.01 0.03 0.00 -0.10 0.10 -0.10 -0.05 0.06 -0.05 23 1 0.00 0.01 -0.01 -0.09 -0.39 -0.17 -0.05 -0.23 -0.10 24 1 -0.01 -0.03 -0.02 0.20 -0.15 0.17 0.13 -0.09 0.10 25 8 0.00 0.00 0.00 0.04 0.05 0.02 0.02 0.03 0.01 26 1 0.01 0.02 0.01 0.00 -0.03 -0.02 -0.02 -0.06 -0.01 27 1 0.01 -0.01 0.00 -0.13 0.00 -0.02 -0.09 0.02 0.01 28 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 -0.03 0.02 -0.02 0.01 0.01 0.06 30 1 -0.07 -0.02 0.01 0.02 0.00 0.03 0.09 0.03 -0.04 43 44 45 A A A Frequencies -- 1085.7020 1109.3935 1135.7935 Red. masses -- 3.5432 2.2612 1.7999 Frc consts -- 2.4608 1.6397 1.3680 IR Inten -- 47.4782 36.0509 19.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.02 0.04 0.19 0.00 0.00 -0.07 2 6 -0.03 0.00 0.03 0.07 0.01 0.05 0.01 -0.01 0.01 3 6 0.01 0.01 -0.01 0.03 0.10 -0.05 0.02 0.04 -0.01 4 6 0.00 0.00 -0.01 -0.07 -0.03 -0.05 -0.02 -0.01 -0.02 5 6 -0.01 -0.01 0.01 0.04 -0.02 0.06 0.01 -0.01 0.03 6 6 0.01 0.01 -0.01 0.00 0.05 -0.04 0.00 0.02 -0.02 7 6 -0.01 0.00 -0.01 -0.07 -0.05 -0.03 -0.03 -0.02 -0.01 8 1 -0.02 0.02 0.00 -0.21 -0.41 0.13 -0.09 -0.16 0.05 9 1 0.03 0.05 0.02 0.12 0.13 0.02 0.09 0.07 0.03 10 1 0.02 -0.04 0.04 0.22 -0.18 0.40 0.09 -0.08 0.18 11 1 -0.02 0.00 0.01 -0.18 -0.29 0.06 -0.06 -0.09 0.01 12 1 0.04 0.05 0.03 0.22 0.20 0.02 0.16 0.12 0.06 13 6 0.22 0.24 0.07 0.04 -0.02 -0.05 -0.10 -0.06 -0.03 14 6 0.00 0.08 0.03 -0.01 -0.02 0.00 0.04 0.02 0.03 15 6 0.03 -0.06 0.02 0.00 0.01 0.00 0.01 -0.10 -0.01 16 6 -0.07 -0.02 -0.07 0.01 0.00 0.00 -0.05 0.02 -0.04 17 6 0.00 0.09 0.02 0.00 -0.01 0.00 0.05 0.03 0.05 18 6 0.04 -0.05 0.03 0.00 0.02 0.00 -0.01 -0.06 -0.03 19 6 -0.06 -0.01 -0.07 0.01 0.00 0.01 -0.06 0.07 -0.04 20 1 -0.08 -0.06 -0.08 0.01 0.00 0.02 -0.07 0.42 0.00 21 1 0.28 -0.28 0.25 -0.05 0.05 -0.03 0.11 -0.18 0.07 22 1 0.15 0.20 0.20 -0.03 -0.04 -0.04 0.28 0.20 0.34 23 1 -0.07 -0.12 -0.10 0.00 0.00 0.01 -0.06 0.26 -0.01 24 1 0.30 -0.29 0.24 -0.06 0.04 -0.02 0.22 -0.29 0.16 25 8 -0.14 -0.17 -0.05 0.00 -0.02 -0.01 0.04 0.05 0.02 26 1 -0.05 0.04 0.02 0.13 0.28 0.07 -0.07 -0.18 -0.06 27 1 0.27 0.19 0.05 -0.11 0.02 0.02 0.02 -0.15 -0.08 28 8 0.00 0.00 -0.01 -0.05 -0.01 -0.12 0.02 0.01 0.04 29 1 0.02 -0.02 0.00 -0.04 -0.02 -0.05 0.01 0.02 0.09 30 1 -0.21 -0.09 0.09 -0.08 0.01 0.21 0.02 0.00 -0.09 46 47 48 A A A Frequencies -- 1142.2042 1214.7753 1215.7443 Red. masses -- 1.9334 1.0667 1.0734 Frc consts -- 1.4861 0.9274 0.9348 IR Inten -- 25.8682 0.2146 0.1136 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.18 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.02 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.02 0.01 0.03 -0.01 0.00 0.00 0.00 5 6 -0.02 0.03 -0.04 0.02 -0.02 0.04 0.00 0.00 -0.01 6 6 -0.01 -0.04 0.03 -0.03 -0.01 -0.02 0.00 0.00 0.00 7 6 0.05 0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.15 0.22 -0.07 0.06 0.16 -0.08 0.00 0.00 0.00 9 1 -0.16 -0.14 -0.05 -0.37 -0.22 -0.21 0.03 0.02 0.02 10 1 -0.14 0.14 -0.28 0.29 -0.26 0.55 -0.04 0.03 -0.07 11 1 0.07 0.10 -0.02 0.17 0.41 -0.19 -0.03 -0.06 0.03 12 1 -0.29 -0.22 -0.14 -0.13 -0.07 -0.07 0.01 0.01 0.01 13 6 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 15 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 17 6 0.02 0.02 0.03 0.00 0.00 0.00 0.03 0.02 0.04 18 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 19 6 -0.03 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.26 0.02 0.00 -0.01 0.00 0.01 -0.13 -0.02 21 1 0.05 -0.09 0.04 -0.04 0.03 -0.03 -0.30 0.28 -0.26 22 1 0.16 0.11 0.19 0.04 0.03 0.05 0.39 0.28 0.47 23 1 -0.03 0.15 0.00 0.00 -0.05 -0.01 0.02 -0.47 -0.08 24 1 0.14 -0.19 0.14 -0.02 0.01 -0.01 -0.13 0.11 -0.12 25 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.15 0.29 0.06 -0.01 -0.01 0.00 -0.02 -0.05 -0.01 27 1 -0.25 0.02 0.04 0.01 0.00 0.00 0.02 0.02 -0.01 28 8 -0.05 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.07 0.01 -0.16 0.00 0.00 0.03 0.01 -0.01 0.03 30 1 0.08 0.05 0.20 0.00 0.00 0.01 -0.04 -0.01 0.03 49 50 51 A A A Frequencies -- 1225.1055 1228.2078 1234.4705 Red. masses -- 1.4169 1.1852 1.1765 Frc consts -- 1.2530 1.0534 1.0563 IR Inten -- 8.4980 6.6146 1.3710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 0.00 0.02 0.00 -0.01 0.01 -0.01 2 6 -0.02 -0.02 -0.03 -0.04 -0.05 -0.01 -0.02 -0.03 -0.01 3 6 -0.01 -0.01 0.00 0.04 0.02 0.03 0.00 0.00 0.01 4 6 0.01 0.02 -0.01 0.00 -0.03 0.03 0.01 0.00 0.01 5 6 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.01 -0.03 0.00 -0.03 0.00 0.01 -0.01 7 6 -0.01 -0.03 0.02 0.01 0.03 -0.02 0.00 -0.01 0.00 8 1 -0.11 -0.26 0.12 0.17 0.42 -0.21 0.00 0.01 -0.01 9 1 0.18 0.11 0.09 -0.28 -0.15 -0.17 0.02 0.02 0.00 10 1 0.03 -0.02 0.05 0.00 -0.01 0.01 0.01 -0.01 0.01 11 1 0.09 0.22 -0.10 -0.12 -0.34 0.17 0.02 0.02 0.00 12 1 -0.04 -0.04 -0.02 0.44 0.25 0.24 0.08 0.04 0.04 13 6 0.02 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 14 6 -0.06 0.12 -0.03 -0.02 0.04 -0.01 -0.02 0.03 -0.01 15 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.03 16 6 0.03 -0.01 0.03 0.01 0.00 0.01 0.01 -0.05 0.00 17 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.03 -0.04 0.02 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.06 0.01 20 1 -0.01 -0.33 -0.06 0.00 -0.14 -0.02 -0.03 0.44 0.07 21 1 -0.08 0.03 -0.08 -0.04 0.02 -0.04 0.31 -0.30 0.27 22 1 0.05 0.05 0.07 0.01 0.01 0.01 0.01 0.00 0.02 23 1 0.03 -0.07 0.02 0.01 0.02 0.02 0.03 -0.50 -0.07 24 1 0.19 -0.15 0.17 0.09 -0.08 0.09 -0.27 0.25 -0.23 25 8 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 26 1 0.18 0.35 0.08 0.08 0.16 0.04 0.08 0.15 0.05 27 1 -0.23 -0.05 0.12 -0.11 -0.04 0.05 -0.11 0.00 0.05 28 8 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 29 1 -0.06 0.02 -0.29 0.00 0.01 0.04 0.00 0.00 -0.03 30 1 0.35 0.12 -0.25 0.13 0.07 -0.05 0.13 0.05 -0.08 52 53 54 A A A Frequencies -- 1250.1548 1267.5087 1274.4378 Red. masses -- 2.1107 1.5094 1.2113 Frc consts -- 1.9435 1.4287 1.1592 IR Inten -- 59.8741 17.9910 16.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.02 0.02 0.00 0.04 0.00 0.00 -0.09 2 6 0.15 0.18 -0.01 0.03 0.00 0.03 0.03 0.04 0.04 3 6 0.04 0.04 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.01 4 6 -0.06 -0.04 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.08 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.04 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 8 1 -0.02 -0.10 0.07 0.03 0.08 -0.04 0.00 0.04 -0.01 9 1 -0.35 -0.27 -0.14 0.02 0.01 0.01 -0.02 -0.02 0.00 10 1 0.02 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.01 11 1 -0.18 -0.32 0.09 -0.02 -0.03 0.01 -0.05 -0.07 0.02 12 1 -0.04 -0.01 -0.04 -0.16 -0.08 -0.09 -0.12 -0.06 -0.08 13 6 0.01 -0.01 0.01 -0.01 -0.07 0.01 -0.02 0.01 0.02 14 6 -0.02 0.05 -0.01 -0.03 0.16 -0.01 0.01 -0.03 -0.01 15 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 16 6 0.01 -0.01 0.01 0.03 -0.03 0.03 -0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.02 0.00 -0.01 -0.04 -0.02 0.00 0.01 0.00 19 6 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 1 0.00 -0.03 -0.01 -0.01 -0.32 -0.08 0.00 0.07 0.01 21 1 0.05 -0.07 0.04 0.10 -0.15 0.07 -0.02 0.03 -0.02 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 23 1 0.02 -0.12 0.00 0.04 -0.15 0.01 -0.01 0.02 0.00 24 1 -0.02 0.02 -0.03 0.00 -0.01 0.02 0.02 -0.01 0.00 25 8 0.00 0.01 0.00 0.02 0.02 0.02 0.02 -0.02 -0.01 26 1 -0.07 -0.12 -0.06 -0.02 -0.05 -0.02 0.23 0.44 0.14 27 1 0.17 0.00 -0.05 0.30 -0.59 -0.10 -0.46 -0.03 0.19 28 8 -0.01 -0.02 0.07 0.00 0.01 -0.03 0.02 -0.01 0.03 29 1 -0.13 0.00 -0.65 0.08 -0.01 0.37 0.04 -0.01 0.15 30 1 0.01 -0.06 -0.06 -0.32 -0.16 0.07 -0.55 -0.29 -0.13 55 56 57 A A A Frequencies -- 1341.8651 1368.0753 1376.2986 Red. masses -- 1.3383 1.3087 1.3017 Frc consts -- 1.4198 1.4432 1.4527 IR Inten -- 16.6811 3.5882 16.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.06 0.04 -0.01 -0.03 -0.05 0.00 0.07 2 6 0.04 -0.01 0.03 -0.04 0.03 -0.05 -0.01 0.03 -0.06 3 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 4 6 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.02 0.01 5 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.04 6 6 -0.01 0.00 -0.01 0.02 0.00 0.02 0.02 0.00 0.02 7 6 -0.01 0.00 -0.01 0.02 0.03 -0.01 0.03 0.05 -0.02 8 1 0.06 0.14 -0.08 -0.11 -0.28 0.15 -0.13 -0.33 0.16 9 1 0.06 0.04 0.03 -0.17 -0.11 -0.09 -0.25 -0.17 -0.13 10 1 0.02 -0.02 0.03 -0.07 0.06 -0.13 -0.10 0.08 -0.19 11 1 -0.05 -0.10 0.03 0.08 0.19 -0.07 0.09 0.21 -0.09 12 1 -0.15 -0.09 -0.10 0.24 0.14 0.15 0.28 0.15 0.15 13 6 0.04 -0.07 0.00 -0.02 -0.03 0.04 0.04 -0.01 -0.04 14 6 -0.07 0.00 -0.06 -0.05 -0.01 -0.07 0.01 0.01 0.03 15 6 -0.01 0.03 0.00 -0.02 0.03 -0.02 0.01 -0.02 0.01 16 6 0.02 0.01 0.02 0.01 0.02 0.02 0.00 -0.01 -0.01 17 6 0.01 0.01 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01 18 6 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 19 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.02 0.00 20 1 0.00 0.27 0.06 0.00 0.32 0.06 0.00 -0.17 -0.02 21 1 -0.08 0.07 -0.07 -0.12 0.12 -0.11 0.07 -0.07 0.06 22 1 -0.05 -0.03 -0.06 -0.09 -0.07 -0.12 0.06 0.04 0.07 23 1 0.03 -0.20 -0.01 0.03 -0.27 -0.03 -0.01 0.14 0.02 24 1 0.22 -0.18 0.21 0.26 -0.21 0.21 -0.13 0.10 -0.10 25 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 26 1 -0.07 -0.13 -0.04 0.05 0.11 0.02 -0.05 -0.11 -0.02 27 1 0.16 0.47 -0.05 0.19 -0.03 -0.04 -0.14 0.09 0.03 28 8 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.01 29 1 0.05 0.01 0.27 0.01 0.00 0.05 0.07 -0.01 0.30 30 1 0.00 -0.16 -0.49 -0.20 0.02 0.37 -0.08 -0.21 -0.43 58 59 60 A A A Frequencies -- 1397.3331 1437.2858 1471.8421 Red. masses -- 1.3342 1.6172 2.0354 Frc consts -- 1.5349 1.9684 2.5979 IR Inten -- 2.6412 47.3695 22.9748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.03 0.04 -0.06 -0.14 -0.12 -0.03 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.07 -0.09 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 0.04 0.07 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 7 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 8 1 0.01 0.02 -0.01 0.01 0.01 -0.01 -0.03 -0.12 0.06 9 1 0.01 0.01 0.01 0.03 0.02 0.01 -0.03 -0.06 0.01 10 1 0.01 -0.01 0.01 0.01 0.00 0.01 0.08 -0.09 0.16 11 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.07 -0.15 0.06 12 1 0.01 0.00 0.00 0.03 0.02 0.02 -0.13 -0.10 -0.05 13 6 0.10 0.06 -0.06 0.12 -0.14 -0.02 0.03 0.01 0.00 14 6 -0.01 -0.02 0.00 -0.05 0.03 -0.03 -0.02 -0.01 -0.02 15 6 -0.03 0.02 -0.03 0.01 0.01 0.01 0.02 -0.02 0.02 16 6 0.00 0.01 0.00 0.02 -0.01 0.02 0.00 0.03 0.00 17 6 0.03 0.02 0.03 -0.03 -0.02 -0.03 -0.02 -0.01 -0.02 18 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 -0.05 -0.01 0.01 0.06 0.02 0.00 0.02 0.00 20 1 -0.02 0.23 0.04 0.02 -0.17 -0.01 -0.01 0.00 0.00 21 1 -0.11 0.11 -0.09 0.12 -0.12 0.10 -0.01 0.01 -0.01 22 1 -0.11 -0.08 -0.13 0.10 0.07 0.12 0.01 0.01 0.02 23 1 0.01 -0.18 -0.03 0.02 0.05 0.03 0.00 -0.01 0.00 24 1 0.11 -0.10 0.09 0.01 0.00 0.02 -0.01 0.01 -0.01 25 8 -0.01 0.03 0.04 -0.02 0.04 0.02 0.01 0.00 0.00 26 1 -0.19 -0.36 -0.09 -0.19 -0.36 -0.09 0.03 0.03 0.03 27 1 -0.48 -0.58 0.16 -0.36 0.40 0.18 -0.17 -0.04 0.08 28 8 0.00 -0.01 0.01 -0.01 0.00 0.01 0.03 0.05 -0.04 29 1 -0.02 0.00 -0.10 -0.03 0.00 -0.13 0.15 0.00 0.66 30 1 0.01 -0.01 -0.12 -0.34 0.06 0.46 0.31 0.24 0.37 61 62 63 A A A Frequencies -- 1481.5847 1483.1364 1509.5508 Red. masses -- 6.5124 4.1124 2.1692 Frc consts -- 8.4226 5.3297 2.9124 IR Inten -- 0.2010 5.1883 14.0656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.10 0.07 0.06 -0.05 -0.02 -0.05 2 6 0.10 -0.07 0.15 -0.08 0.04 -0.10 0.07 -0.05 0.12 3 6 -0.14 -0.09 -0.07 0.09 0.06 0.04 0.04 0.09 -0.03 4 6 0.06 0.17 -0.08 -0.05 -0.14 0.07 -0.10 -0.10 -0.01 5 6 0.08 -0.08 0.16 -0.05 0.06 -0.11 0.06 -0.05 0.10 6 6 -0.15 -0.09 -0.08 0.11 0.08 0.05 0.08 0.10 -0.01 7 6 0.07 0.17 -0.08 -0.06 -0.14 0.06 -0.08 -0.05 -0.04 8 1 -0.04 -0.10 0.06 0.05 0.15 -0.08 0.00 0.17 -0.16 9 1 0.06 0.03 0.03 -0.04 -0.01 -0.04 -0.28 -0.10 -0.22 10 1 -0.06 0.05 -0.10 0.02 0.00 0.02 -0.26 0.24 -0.49 11 1 -0.06 -0.13 0.04 0.07 0.17 -0.06 0.05 0.30 -0.21 12 1 0.03 0.01 0.02 0.00 0.02 -0.01 -0.18 -0.03 -0.17 13 6 0.02 0.06 0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 14 6 -0.13 -0.10 -0.15 -0.08 -0.07 -0.11 0.02 0.02 0.02 15 6 0.13 -0.12 0.11 0.09 -0.08 0.07 0.00 -0.02 0.00 16 6 -0.01 0.21 0.03 -0.01 0.15 0.03 -0.01 0.02 -0.01 17 6 -0.12 -0.09 -0.15 -0.09 -0.07 -0.11 0.01 0.01 0.02 18 6 0.14 -0.12 0.12 0.09 -0.08 0.08 0.01 -0.03 0.01 19 6 -0.02 0.20 0.03 -0.01 0.14 0.02 -0.01 0.01 -0.01 20 1 -0.01 -0.06 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 -0.02 21 1 -0.08 0.08 -0.07 -0.05 0.05 -0.04 -0.06 0.03 -0.05 22 1 0.07 0.05 0.09 0.06 0.04 0.07 -0.07 -0.05 -0.09 23 1 0.01 -0.11 -0.02 0.01 -0.09 -0.01 -0.01 -0.06 -0.02 24 1 -0.07 0.06 -0.06 -0.05 0.04 -0.04 -0.04 0.02 -0.04 25 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 -0.03 -0.04 -0.02 0.01 0.01 0.01 27 1 -0.04 -0.40 0.03 0.22 -0.29 -0.09 -0.08 0.07 0.03 28 8 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.00 0.01 0.00 29 1 0.03 -0.01 0.14 -0.08 0.00 -0.37 0.01 0.00 0.05 30 1 0.36 0.22 0.13 -0.30 -0.29 -0.39 0.20 0.18 0.15 64 65 66 A A A Frequencies -- 1510.2451 1553.9036 1557.2083 Red. masses -- 2.1543 2.2782 2.3851 Frc consts -- 2.8950 3.2411 3.4077 IR Inten -- 9.5767 5.2567 7.9675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.06 0.05 0.00 2 6 -0.02 0.01 -0.03 -0.02 -0.03 0.00 -0.10 -0.12 0.01 3 6 -0.01 -0.02 0.01 0.02 0.00 0.02 0.08 0.01 0.08 4 6 0.02 0.02 0.00 0.00 0.03 -0.02 0.03 0.13 -0.08 5 6 -0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.07 -0.08 0.00 6 6 -0.02 -0.02 0.00 0.03 0.01 0.02 0.13 0.06 0.09 7 6 0.02 0.01 0.01 0.00 0.02 -0.02 -0.01 0.08 -0.08 8 1 0.00 -0.03 0.03 -0.04 -0.07 0.02 -0.19 -0.33 0.11 9 1 0.06 0.02 0.04 -0.09 -0.06 -0.04 -0.37 -0.25 -0.18 10 1 0.05 -0.05 0.10 -0.03 -0.02 -0.01 -0.09 -0.09 -0.02 11 1 -0.01 -0.06 0.04 -0.04 -0.09 0.03 -0.19 -0.39 0.15 12 1 0.04 0.01 0.04 -0.08 -0.06 -0.04 -0.33 -0.24 -0.14 13 6 -0.01 -0.05 -0.02 -0.02 0.04 -0.01 0.00 -0.01 0.00 14 6 0.08 0.07 0.11 0.06 -0.13 0.04 -0.02 0.03 -0.01 15 6 0.01 -0.10 -0.01 -0.08 0.01 -0.08 0.02 0.00 0.02 16 6 -0.06 0.11 -0.04 0.01 0.15 0.05 0.00 -0.03 -0.01 17 6 0.07 0.06 0.09 0.05 -0.09 0.03 -0.01 0.02 -0.01 18 6 0.05 -0.13 0.02 -0.10 0.05 -0.10 0.02 -0.01 0.02 19 6 -0.06 0.06 -0.05 0.03 0.10 0.05 -0.01 -0.02 -0.01 20 1 -0.06 -0.21 -0.11 0.06 -0.45 -0.03 -0.01 0.10 0.01 21 1 -0.26 0.13 -0.24 0.27 -0.30 0.22 -0.06 0.07 -0.05 22 1 -0.35 -0.25 -0.42 0.03 -0.13 0.01 -0.01 0.03 0.00 23 1 -0.05 -0.33 -0.12 0.05 -0.47 -0.05 -0.01 0.11 0.01 24 1 -0.18 0.04 -0.17 0.24 -0.29 0.18 -0.05 0.06 -0.04 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.02 0.00 0.01 0.02 0.00 -0.02 -0.03 -0.01 27 1 -0.06 0.31 0.01 -0.02 0.02 -0.01 0.02 -0.01 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 29 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.00 -0.14 30 1 -0.10 -0.03 0.03 0.04 0.00 -0.05 -0.04 -0.01 -0.04 67 68 69 A A A Frequencies -- 1659.3910 1660.3697 1677.7848 Red. masses -- 5.7133 5.8498 5.7581 Frc consts -- 9.2690 9.5017 9.5500 IR Inten -- 0.5326 0.2434 0.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.01 0.01 -0.01 2 6 0.01 -0.01 0.01 -0.14 0.13 -0.27 -0.01 -0.01 0.00 3 6 -0.01 0.00 -0.01 0.15 0.00 0.16 0.02 0.01 0.01 4 6 0.00 -0.01 0.01 -0.04 0.14 -0.17 -0.01 -0.02 0.00 5 6 -0.01 0.01 -0.01 0.16 -0.14 0.30 0.01 0.01 0.00 6 6 0.01 0.00 0.01 -0.13 0.03 -0.17 -0.02 -0.01 -0.01 7 6 0.00 0.01 -0.01 0.02 -0.16 0.16 0.01 0.02 0.00 8 1 -0.01 -0.01 0.00 0.18 0.21 -0.01 0.00 -0.02 0.02 9 1 -0.01 -0.01 0.00 0.13 0.20 -0.04 0.02 0.01 0.01 10 1 0.01 -0.01 0.02 -0.21 0.18 -0.39 0.00 0.01 0.00 11 1 0.01 0.01 0.00 -0.18 -0.18 -0.05 0.00 0.02 -0.01 12 1 0.01 0.01 0.00 -0.20 -0.21 -0.01 -0.03 -0.01 -0.02 13 6 0.02 0.02 0.02 0.00 0.00 0.00 0.02 -0.04 0.01 14 6 -0.19 -0.12 -0.23 -0.01 -0.01 -0.01 -0.09 0.21 -0.04 15 6 0.16 -0.02 0.16 0.01 0.00 0.01 0.16 -0.23 0.12 16 6 -0.09 -0.14 -0.13 0.00 -0.01 -0.01 -0.06 0.28 0.00 17 6 0.21 0.15 0.26 0.01 0.01 0.01 0.05 -0.13 0.02 18 6 -0.15 -0.01 -0.16 -0.01 0.00 -0.01 -0.14 0.22 -0.10 19 6 0.07 0.16 0.11 0.00 0.01 0.00 0.06 -0.31 0.00 20 1 0.10 -0.24 0.06 0.00 -0.01 0.00 0.03 0.39 0.12 21 1 0.07 -0.24 0.02 0.00 -0.01 0.00 0.23 -0.10 0.22 22 1 -0.27 -0.21 -0.33 -0.01 -0.01 -0.02 0.07 -0.14 0.05 23 1 -0.13 0.19 -0.09 -0.01 0.01 0.00 -0.04 -0.32 -0.11 24 1 -0.13 0.26 -0.09 -0.01 0.01 0.00 -0.26 0.14 -0.24 25 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 0.07 -0.22 0.00 0.03 -0.02 -0.01 0.03 0.01 0.00 28 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 -0.01 0.01 0.00 0.05 0.00 -0.01 -0.02 30 1 0.01 0.00 -0.01 -0.15 -0.12 -0.04 -0.04 -0.01 0.03 70 71 72 A A A Frequencies -- 1680.0977 3035.4021 3057.5602 Red. masses -- 5.7778 1.0839 1.0859 Frc consts -- 9.6090 5.8840 5.9810 IR Inten -- 0.9325 34.4006 40.4968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.03 0.07 -0.02 -0.01 0.02 -0.01 2 6 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.23 -0.19 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.15 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.21 0.18 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.15 -0.26 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 0.32 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.24 -0.09 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.26 0.18 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.32 0.13 0.23 0.00 0.01 0.00 0.00 0.01 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 -0.08 14 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 -0.02 0.00 0.00 0.00 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 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.01 0.00 0.00 -0.10 0.00 -0.25 0.35 0.00 0.89 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 30 1 0.01 0.00 0.04 0.40 -0.81 0.31 0.11 -0.23 0.08 73 74 75 A A A Frequencies -- 3201.7095 3213.4001 3219.8866 Red. masses -- 1.0889 1.0878 1.0875 Frc consts -- 6.5767 6.6181 6.6431 IR Inten -- 7.1998 3.5928 0.5921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.06 0.00 0.00 0.00 0.00 -0.02 0.01 4 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.02 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.08 -0.01 -0.08 9 1 0.00 0.04 -0.04 0.00 0.01 -0.01 0.03 -0.44 0.42 10 1 -0.06 -0.08 0.00 0.00 0.00 0.00 0.42 0.49 0.01 11 1 0.21 0.01 0.22 0.01 0.00 0.01 -0.26 -0.02 -0.26 12 1 -0.06 0.69 -0.64 0.00 0.00 0.00 -0.01 0.17 -0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.59 -0.07 0.59 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.14 -0.36 -0.23 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.10 0.22 -0.05 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.12 -0.01 0.12 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3222.1989 3230.1300 3232.3608 Red. masses -- 1.0882 1.0928 1.0929 Frc consts -- 6.6571 6.7181 6.7279 IR Inten -- 0.5053 19.5457 15.6544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 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 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.10 -0.01 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.03 -0.46 0.45 0.00 0.01 -0.01 10 1 0.00 0.00 0.00 -0.12 -0.13 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.49 0.03 0.49 -0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 -0.15 0.13 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 16 6 -0.04 0.01 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.04 17 6 0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 18 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.03 19 6 0.02 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 -0.02 20 1 -0.28 0.03 -0.28 0.00 0.00 0.00 0.22 -0.03 0.22 21 1 -0.05 -0.12 -0.07 0.00 0.01 0.01 0.20 0.52 0.32 22 1 -0.22 0.50 -0.12 0.00 0.00 0.00 0.13 -0.31 0.07 23 1 0.47 -0.06 0.48 0.01 0.00 0.01 0.39 -0.04 0.40 24 1 -0.06 -0.15 -0.10 0.00 0.00 0.00 -0.07 -0.18 -0.11 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3242.3126 3243.6449 3253.3120 Red. masses -- 1.0981 1.0973 1.0951 Frc consts -- 6.8013 6.8020 6.8287 IR Inten -- 18.4098 18.8761 5.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.11 0.01 0.11 0.01 0.00 0.01 0.02 0.00 0.02 9 1 -0.02 0.27 -0.26 0.00 0.02 -0.02 0.00 -0.01 0.01 10 1 0.47 0.55 0.01 0.03 0.03 0.00 0.00 0.00 0.00 11 1 0.37 0.02 0.38 0.02 0.00 0.02 0.00 0.00 0.00 12 1 0.01 -0.09 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.07 -0.04 16 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 -0.02 17 6 0.00 0.00 0.00 0.02 -0.05 0.01 -0.01 0.02 0.00 18 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.00 0.01 0.01 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.13 -0.02 0.13 -0.02 0.00 -0.02 21 1 -0.01 -0.03 -0.02 0.18 0.47 0.30 -0.03 -0.09 -0.05 22 1 0.02 -0.04 0.01 -0.27 0.60 -0.15 0.07 -0.17 0.04 23 1 0.01 0.00 0.01 -0.16 0.01 -0.17 0.26 -0.03 0.26 24 1 0.00 -0.01 -0.01 0.09 0.25 0.16 0.27 0.73 0.45 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3261.7721 3711.2716 3752.7589 Red. masses -- 1.0939 1.0646 1.0662 Frc consts -- 6.8571 8.6398 8.8469 IR Inten -- 1.4651 58.4917 38.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 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 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.67 0.05 0.69 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.16 0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 26 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.86 -0.26 -0.43 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.05 0.04 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.78 -0.61 0.11 -0.01 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2434.600899 3700.480842 4939.396803 X 0.999880 0.006500 0.014085 Y -0.006328 0.999906 -0.012188 Z -0.014163 0.012097 0.999827 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03558 0.02341 0.01754 Rotational constants (GHZ): 0.74129 0.48770 0.36538 Zero-point vibrational energy 652326.6 (Joules/Mol) 155.90979 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.10 69.27 71.96 149.01 155.60 (Kelvin) 310.35 338.50 349.80 399.55 434.12 501.46 541.11 568.01 571.15 600.34 679.11 698.32 714.23 753.04 809.31 863.76 908.49 909.61 939.25 1029.53 1053.35 1106.60 1187.74 1190.27 1202.02 1235.76 1246.85 1261.05 1266.42 1277.23 1287.14 1290.16 1410.89 1471.66 1472.66 1533.55 1537.41 1562.08 1596.17 1634.15 1643.37 1747.79 1749.18 1762.65 1767.11 1776.13 1798.69 1823.66 1833.63 1930.64 1968.35 1980.18 2010.45 2067.93 2117.65 2131.67 2133.90 2171.90 2172.90 2235.72 2240.47 2387.49 2388.90 2413.96 2417.28 4367.26 4399.14 4606.54 4623.36 4632.69 4636.02 4647.43 4650.64 4664.96 4666.88 4680.78 4692.96 5339.69 5399.38 Zero-point correction= 0.248458 (Hartree/Particle) Thermal correction to Energy= 0.262352 Thermal correction to Enthalpy= 0.263296 Thermal correction to Gibbs Free Energy= 0.207105 Sum of electronic and zero-point Energies= -689.913170 Sum of electronic and thermal Energies= -689.899276 Sum of electronic and thermal Enthalpies= -689.898332 Sum of electronic and thermal Free Energies= -689.954523 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.628 55.337 118.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.165 Vibrational 162.851 49.375 44.111 Vibration 1 0.594 1.983 5.699 Vibration 2 0.595 1.978 4.892 Vibration 3 0.595 1.978 4.817 Vibration 4 0.605 1.946 3.386 Vibration 5 0.606 1.943 3.302 Vibration 6 0.645 1.817 1.995 Vibration 7 0.655 1.787 1.838 Vibration 8 0.659 1.774 1.780 Vibration 9 0.679 1.715 1.548 Vibration 10 0.694 1.670 1.407 Vibration 11 0.726 1.578 1.173 Vibration 12 0.747 1.521 1.055 Vibration 13 0.762 1.481 0.982 Vibration 14 0.763 1.477 0.974 Vibration 15 0.780 1.433 0.901 Vibration 16 0.829 1.312 0.732 Vibration 17 0.841 1.283 0.696 Vibration 18 0.852 1.258 0.667 Vibration 19 0.878 1.198 0.602 Vibration 20 0.918 1.112 0.519 Vibration 21 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.547400D-95 -95.261696 -219.348160 Total V=0 0.104916D+20 19.020841 43.797105 Vib (Bot) 0.186166-109 -109.730100 -252.662893 Vib (Bot) 1 0.646058D+01 0.810271 1.865719 Vib (Bot) 2 0.429464D+01 0.632927 1.457369 Vib (Bot) 3 0.413349D+01 0.616317 1.419123 Vib (Bot) 4 0.198021D+01 0.296712 0.683204 Vib (Bot) 5 0.189455D+01 0.277506 0.638981 Vib (Bot) 6 0.918636D+00 -0.036856 -0.084865 Vib (Bot) 7 0.835203D+00 -0.078208 -0.180080 Vib (Bot) 8 0.805350D+00 -0.094015 -0.216478 Vib (Bot) 9 0.693178D+00 -0.159155 -0.366469 Vib (Bot) 10 0.629668D+00 -0.200889 -0.462563 Vib (Bot) 11 0.529861D+00 -0.275838 -0.635141 Vib (Bot) 12 0.482059D+00 -0.316900 -0.729689 Vib (Bot) 13 0.453195D+00 -0.343715 -0.791433 Vib (Bot) 14 0.449984D+00 -0.346803 -0.798543 Vib (Bot) 15 0.421695D+00 -0.375002 -0.863474 Vib (Bot) 16 0.356753D+00 -0.447632 -1.030711 Vib (Bot) 17 0.342999D+00 -0.464707 -1.070028 Vib (Bot) 18 0.332130D+00 -0.478692 -1.102229 Vib (Bot) 19 0.307440D+00 -0.512239 -1.179474 Vib (Bot) 20 0.275634D+00 -0.559668 -1.288683 Vib (Bot) 21 0.248635D+00 -0.604437 -1.391769 Vib (V=0) 0.356809D+05 4.552436 10.482372 Vib (V=0) 1 0.697990D+01 0.843849 1.943034 Vib (V=0) 2 0.482365D+01 0.683376 1.573532 Vib (V=0) 3 0.466362D+01 0.668723 1.539793 Vib (V=0) 4 0.254236D+01 0.405237 0.933093 Vib (V=0) 5 0.245942D+01 0.390832 0.899924 Vib (V=0) 6 0.154589D+01 0.189179 0.435602 Vib (V=0) 7 0.147343D+01 0.168329 0.387593 Vib (V=0) 8 0.144794D+01 0.160750 0.370141 Vib (V=0) 9 0.135469D+01 0.131840 0.303573 Vib (V=0) 10 0.130404D+01 0.115291 0.265468 Vib (V=0) 11 0.122853D+01 0.089385 0.205816 Vib (V=0) 12 0.119454D+01 0.077199 0.177758 Vib (V=0) 13 0.117482D+01 0.069972 0.161117 Vib (V=0) 14 0.117267D+01 0.069176 0.159284 Vib (V=0) 15 0.115408D+01 0.062238 0.143307 Vib (V=0) 16 0.111423D+01 0.046973 0.108160 Vib (V=0) 17 0.110634D+01 0.043889 0.101057 Vib (V=0) 18 0.110026D+01 0.041495 0.095545 Vib (V=0) 19 0.108696D+01 0.036213 0.083383 Vib (V=0) 20 0.107094D+01 0.029766 0.068538 Vib (V=0) 21 0.105841D+01 0.024653 0.056766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090378 18.628785 Rotational 0.238796D+07 6.378026 14.685948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011087 -0.000006379 0.000003937 2 6 0.000019701 -0.000004380 -0.000009392 3 6 -0.000010263 0.000004042 0.000002943 4 6 -0.000004537 0.000000573 0.000005152 5 6 0.000004574 0.000001350 -0.000003863 6 6 -0.000000179 -0.000000344 -0.000004542 7 6 -0.000003820 -0.000001880 0.000006642 8 1 0.000000351 -0.000001258 0.000000883 9 1 0.000000374 -0.000000693 -0.000001100 10 1 -0.000000854 0.000001848 -0.000000695 11 1 -0.000000384 -0.000001515 -0.000001267 12 1 0.000000204 -0.000003906 0.000000453 13 6 -0.000009308 0.000000520 -0.000001795 14 6 0.000010951 0.000000622 0.000010863 15 6 -0.000013224 -0.000004978 0.000005082 16 6 0.000004928 0.000001397 -0.000008287 17 6 0.000006250 0.000002430 0.000001856 18 6 -0.000005432 -0.000000387 0.000001549 19 6 -0.000004349 0.000002174 -0.000004289 20 1 -0.000000324 0.000001663 0.000000810 21 1 -0.000000446 -0.000000877 -0.000001820 22 1 -0.000000497 -0.000000142 -0.000001689 23 1 -0.000000086 0.000001490 0.000003320 24 1 0.000004265 0.000001531 -0.000000096 25 8 0.000003142 0.000001997 -0.000000445 26 1 0.000002005 -0.000000198 -0.000000001 27 1 -0.000000513 0.000003417 -0.000004181 28 8 -0.000015610 0.000004129 -0.000000254 29 1 0.000002515 0.000000073 -0.000001695 30 1 -0.000000520 -0.000002320 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019701 RMS 0.000004881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013806 RMS 0.000002790 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 --- 0.00317 0.00410 0.00495 0.00617 0.00835 Eigenvalues --- 0.00922 0.01200 0.01375 0.01444 0.01534 Eigenvalues --- 0.01550 0.01939 0.01970 0.02115 0.02146 Eigenvalues --- 0.02207 0.02241 0.02293 0.02298 0.02311 Eigenvalues --- 0.02351 0.02536 0.02548 0.05405 0.05536 Eigenvalues --- 0.06883 0.07284 0.07775 0.07844 0.11427 Eigenvalues --- 0.11459 0.11733 0.11846 0.12153 0.12226 Eigenvalues --- 0.12681 0.12705 0.13121 0.13168 0.15797 Eigenvalues --- 0.17174 0.17386 0.18881 0.19166 0.19335 Eigenvalues --- 0.19507 0.19534 0.19662 0.19980 0.20573 Eigenvalues --- 0.21131 0.21663 0.25035 0.30935 0.32351 Eigenvalues --- 0.32669 0.33376 0.33606 0.34487 0.34579 Eigenvalues --- 0.36256 0.36535 0.36728 0.36766 0.36775 Eigenvalues --- 0.36807 0.36957 0.36994 0.37576 0.37756 Eigenvalues --- 0.38296 0.40196 0.42656 0.42703 0.43031 Eigenvalues --- 0.43187 0.48555 0.48593 0.48661 0.48715 Eigenvalues --- 0.50018 0.50767 0.51993 0.52036 Angle between quadratic step and forces= 68.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 0.00000 0.00000 -0.00001 -0.00001 2.83798 R2 2.91335 -0.00001 0.00000 -0.00004 -0.00004 2.91332 R3 2.68335 0.00001 0.00000 0.00005 0.00005 2.68340 R4 2.08487 0.00000 0.00000 -0.00001 -0.00001 2.08486 R5 2.64536 -0.00001 0.00000 -0.00003 -0.00003 2.64533 R6 2.64440 0.00000 0.00000 0.00002 0.00002 2.64443 R7 2.63814 0.00000 0.00000 0.00000 0.00000 2.63814 R8 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R9 2.63960 -0.00001 0.00000 -0.00002 -0.00002 2.63958 R10 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R11 2.64035 0.00000 0.00000 0.00000 0.00000 2.64036 R12 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R13 2.63695 -0.00001 0.00000 -0.00002 -0.00002 2.63694 R14 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R15 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R16 2.84489 0.00000 0.00000 0.00000 0.00000 2.84489 R17 2.71432 0.00000 0.00000 -0.00001 -0.00001 2.71432 R18 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 R19 2.64718 0.00000 0.00000 0.00002 0.00002 2.64720 R20 2.64732 -0.00001 0.00000 -0.00002 -0.00002 2.64730 R21 2.63805 -0.00001 0.00000 -0.00002 -0.00002 2.63803 R22 2.05225 0.00000 0.00000 -0.00001 -0.00001 2.05224 R23 2.63903 0.00000 0.00000 0.00001 0.00001 2.63904 R24 2.05539 0.00000 0.00000 0.00000 0.00000 2.05538 R25 2.64012 -0.00001 0.00000 -0.00002 -0.00002 2.64010 R26 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R27 2.63563 0.00000 0.00000 0.00001 0.00001 2.63563 R28 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R31 1.84634 0.00000 0.00000 0.00000 0.00000 1.84634 A1 1.93123 0.00000 0.00000 0.00003 0.00003 1.93126 A2 1.91658 0.00000 0.00000 0.00000 0.00000 1.91657 A3 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91685 A4 1.91433 0.00000 0.00000 0.00000 0.00000 1.91433 A5 1.86196 0.00000 0.00000 0.00000 0.00000 1.86196 A6 1.92230 0.00000 0.00000 -0.00001 -0.00001 1.92228 A7 2.08824 0.00001 0.00000 0.00005 0.00005 2.08829 A8 2.10594 -0.00001 0.00000 -0.00003 -0.00003 2.10591 A9 2.08646 0.00000 0.00000 -0.00001 -0.00001 2.08645 A10 2.10159 0.00000 0.00000 0.00001 0.00001 2.10160 A11 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A12 2.09174 0.00000 0.00000 -0.00001 -0.00001 2.09173 A13 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A14 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A15 2.09712 0.00000 0.00000 0.00001 0.00001 2.09714 A16 2.08972 0.00000 0.00000 -0.00001 -0.00001 2.08971 A17 2.09593 0.00000 0.00000 0.00001 0.00001 2.09593 A18 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A19 2.10177 0.00000 0.00000 0.00001 0.00001 2.10177 A20 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 A21 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08820 A22 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A23 2.07895 0.00000 0.00000 0.00001 0.00001 2.07896 A24 2.11064 0.00000 0.00000 -0.00001 -0.00001 2.11063 A25 1.96733 -0.00001 0.00000 -0.00002 -0.00002 1.96731 A26 1.81497 0.00000 0.00000 0.00002 0.00002 1.81498 A27 1.88302 0.00000 0.00000 -0.00003 -0.00003 1.88299 A28 1.96421 0.00001 0.00000 0.00004 0.00004 1.96424 A29 1.90879 0.00000 0.00000 0.00003 0.00003 1.90881 A30 1.92239 0.00000 0.00000 -0.00003 -0.00003 1.92236 A31 2.10940 0.00000 0.00000 -0.00003 -0.00003 2.10937 A32 2.09225 0.00000 0.00000 0.00002 0.00002 2.09228 A33 2.08092 0.00000 0.00000 0.00001 0.00001 2.08093 A34 2.09859 0.00000 0.00000 -0.00001 -0.00001 2.09858 A35 2.08924 0.00000 0.00000 -0.00004 -0.00004 2.08920 A36 2.09533 0.00000 0.00000 0.00005 0.00005 2.09538 A37 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A38 2.08956 0.00000 0.00000 0.00002 0.00002 2.08958 A39 2.09463 0.00000 0.00000 -0.00002 -0.00002 2.09461 A40 2.08949 0.00000 0.00000 0.00001 0.00001 2.08950 A41 2.09675 0.00000 0.00000 -0.00002 -0.00002 2.09673 A42 2.09694 0.00000 0.00000 0.00001 0.00001 2.09695 A43 2.09539 0.00000 0.00000 0.00000 0.00000 2.09539 A44 2.09650 0.00000 0.00000 0.00000 0.00000 2.09650 A45 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A46 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A47 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A48 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A49 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A50 1.82259 0.00000 0.00000 -0.00003 -0.00003 1.82256 D1 1.42241 0.00000 0.00000 0.00031 0.00031 1.42273 D2 -1.64211 0.00000 0.00000 0.00017 0.00017 -1.64194 D3 -2.74504 0.00000 0.00000 0.00033 0.00033 -2.74470 D4 0.47363 0.00000 0.00000 0.00019 0.00019 0.47382 D5 -0.62864 0.00000 0.00000 0.00030 0.00030 -0.62834 D6 2.59002 0.00000 0.00000 0.00016 0.00016 2.59018 D7 0.94968 0.00000 0.00000 -0.00007 -0.00007 0.94961 D8 3.08216 0.00000 0.00000 -0.00002 -0.00002 3.08213 D9 -1.15968 0.00000 0.00000 -0.00007 -0.00007 -1.15975 D10 -1.16738 0.00000 0.00000 -0.00009 -0.00009 -1.16747 D11 0.96509 0.00000 0.00000 -0.00004 -0.00004 0.96505 D12 3.00644 0.00000 0.00000 -0.00009 -0.00009 3.00635 D13 3.03413 0.00000 0.00000 -0.00007 -0.00007 3.03406 D14 -1.11658 0.00000 0.00000 -0.00003 -0.00003 -1.11660 D15 0.92477 0.00000 0.00000 -0.00007 -0.00007 0.92470 D16 -2.96322 0.00000 0.00000 -0.00012 -0.00012 -2.96334 D17 -0.83737 0.00000 0.00000 -0.00008 -0.00008 -0.83745 D18 1.20683 0.00000 0.00000 -0.00009 -0.00009 1.20675 D19 -3.06537 0.00000 0.00000 -0.00017 -0.00017 -3.06555 D20 0.09674 0.00000 0.00000 -0.00026 -0.00026 0.09648 D21 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D22 -3.12106 0.00000 0.00000 -0.00012 -0.00012 -3.12118 D23 3.07347 0.00000 0.00000 0.00018 0.00018 3.07365 D24 -0.08119 0.00000 0.00000 0.00017 0.00017 -0.08101 D25 0.00887 0.00000 0.00000 0.00003 0.00003 0.00890 D26 3.13740 0.00000 0.00000 0.00003 0.00003 3.13743 D27 -0.00078 0.00000 0.00000 -0.00003 -0.00003 -0.00081 D28 -3.13564 0.00000 0.00000 -0.00002 -0.00002 -3.13566 D29 3.12027 0.00000 0.00000 0.00006 0.00006 3.12033 D30 -0.01459 0.00000 0.00000 0.00006 0.00006 -0.01452 D31 -0.00732 0.00000 0.00000 0.00008 0.00008 -0.00724 D32 -3.13460 0.00000 0.00000 0.00007 0.00007 -3.13453 D33 3.12753 0.00000 0.00000 0.00008 0.00008 3.12760 D34 0.00024 0.00000 0.00000 0.00006 0.00006 0.00030 D35 0.01629 0.00000 0.00000 -0.00008 -0.00008 0.01621 D36 -3.13508 0.00000 0.00000 -0.00005 -0.00005 -3.13513 D37 -3.13962 0.00000 0.00000 -0.00006 -0.00006 -3.13969 D38 -0.00781 0.00000 0.00000 -0.00004 -0.00004 -0.00785 D39 -0.01709 0.00000 0.00000 0.00002 0.00002 -0.01707 D40 3.13780 0.00000 0.00000 0.00003 0.00003 3.13783 D41 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D42 0.00596 0.00000 0.00000 0.00001 0.00001 0.00597 D43 1.42654 0.00000 0.00000 -0.00007 -0.00007 1.42646 D44 -1.67720 0.00000 0.00000 -0.00005 -0.00005 -1.67725 D45 -0.61950 0.00000 0.00000 -0.00011 -0.00011 -0.61961 D46 2.55995 0.00000 0.00000 -0.00008 -0.00008 2.55987 D47 -2.76207 0.00000 0.00000 -0.00011 -0.00011 -2.76218 D48 0.41738 0.00000 0.00000 -0.00008 -0.00008 0.41730 D49 -2.90670 0.00000 0.00000 -0.00024 -0.00024 -2.90694 D50 -0.77215 -0.00001 0.00000 -0.00023 -0.00023 -0.77238 D51 1.36276 0.00000 0.00000 -0.00020 -0.00020 1.36256 D52 -3.10323 0.00000 0.00000 -0.00002 -0.00002 -3.10325 D53 0.03079 0.00000 0.00000 0.00002 0.00002 0.03080 D54 0.00075 0.00000 0.00000 -0.00004 -0.00004 0.00070 D55 3.13476 0.00000 0.00000 -0.00001 -0.00001 3.13476 D56 3.09893 0.00000 0.00000 0.00002 0.00002 3.09895 D57 -0.02811 0.00000 0.00000 0.00003 0.00003 -0.02808 D58 -0.00543 0.00000 0.00000 0.00005 0.00005 -0.00538 D59 -3.13246 0.00000 0.00000 0.00005 0.00005 -3.13241 D60 0.00351 0.00000 0.00000 0.00002 0.00002 0.00353 D61 3.14105 0.00000 0.00000 -0.00007 -0.00007 3.14098 D62 -3.13048 0.00000 0.00000 -0.00001 -0.00001 -3.13050 D63 0.00706 0.00000 0.00000 -0.00010 -0.00010 0.00696 D64 -0.00310 0.00000 0.00000 -0.00001 -0.00001 -0.00311 D65 3.14092 0.00000 0.00000 0.00003 0.00003 3.14095 D66 -3.14063 0.00000 0.00000 0.00008 0.00008 -3.14055 D67 0.00339 0.00000 0.00000 0.00012 0.00012 0.00350 D68 -0.00157 0.00000 0.00000 0.00001 0.00001 -0.00155 D69 -3.13941 0.00000 0.00000 0.00003 0.00003 -3.13938 D70 3.13760 0.00000 0.00000 -0.00002 -0.00002 3.13758 D71 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D72 0.00586 0.00000 0.00000 -0.00003 -0.00003 0.00583 D73 3.13284 0.00000 0.00000 -0.00004 -0.00004 3.13280 D74 -3.13947 0.00000 0.00000 -0.00005 -0.00005 -3.13952 D75 -0.01249 0.00000 0.00000 -0.00006 -0.00006 -0.01255 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-6.145505D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5417 -DE/DX = 0.0 ! ! R3 R(1,28) 1.42 -DE/DX = 0.0 ! ! R4 R(1,30) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3999 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.396 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0898 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3954 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0857 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5054 -DE/DX = 0.0 ! ! R17 R(13,25) 1.4364 -DE/DX = 0.0 ! ! R18 R(13,27) 1.1017 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4008 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,16) 1.396 -DE/DX = 0.0 ! ! R22 R(15,24) 1.086 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3965 -DE/DX = 0.0 ! ! R24 R(16,23) 1.0877 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3971 -DE/DX = 0.0 ! ! R26 R(17,22) 1.0874 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3947 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0875 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0888 -DE/DX = 0.0 ! ! R30 R(25,26) 0.9739 -DE/DX = 0.0 ! ! R31 R(28,29) 0.977 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.6511 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.8117 -DE/DX = 0.0 ! ! A3 A(2,1,30) 109.8281 -DE/DX = 0.0 ! ! A4 A(13,1,28) 109.683 -DE/DX = 0.0 ! ! A5 A(13,1,30) 106.6822 -DE/DX = 0.0 ! ! A6 A(28,1,30) 110.1395 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6473 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6612 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4125 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7292 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.848 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9309 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9118 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1562 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7321 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0878 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.175 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4224 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9301 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6452 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.9501 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1148 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.9308 -DE/DX = 0.0 ! ! A25 A(1,13,14) 112.7197 -DE/DX = 0.0 ! ! A26 A(1,13,25) 103.99 -DE/DX = 0.0 ! ! A27 A(1,13,27) 107.8891 -DE/DX = 0.0 ! ! A28 A(14,13,25) 112.5407 -DE/DX = 0.0 ! ! A29 A(14,13,27) 109.3656 -DE/DX = 0.0 ! ! A30 A(25,13,27) 110.145 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.8598 -DE/DX = 0.0 ! ! A32 A(13,14,19) 119.8773 -DE/DX = 0.0 ! ! A33 A(15,14,19) 119.2279 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.2403 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.7047 -DE/DX = 0.0 ! ! A36 A(16,15,24) 120.0536 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.2632 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.7228 -DE/DX = 0.0 ! ! A39 A(17,16,23) 120.0136 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.719 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.1349 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.1459 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.0572 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.1206 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.8219 -DE/DX = 0.0 ! ! A46 A(14,19,18) 120.4913 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.5589 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.9445 -DE/DX = 0.0 ! ! A49 A(13,25,26) 107.2262 -DE/DX = 0.0 ! ! A50 A(1,28,29) 104.4267 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 81.4983 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -94.0858 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -157.279 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 27.1369 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) -36.0184 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) 148.3974 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 54.4127 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) 176.5947 -DE/DX = 0.0 ! ! D9 D(2,1,13,27) -66.4449 -DE/DX = 0.0 ! ! D10 D(28,1,13,14) -66.8862 -DE/DX = 0.0 ! ! D11 D(28,1,13,25) 55.2958 -DE/DX = 0.0 ! ! D12 D(28,1,13,27) 172.2563 -DE/DX = 0.0 ! ! D13 D(30,1,13,14) 173.843 -DE/DX = 0.0 ! ! D14 D(30,1,13,25) -63.975 -DE/DX = 0.0 ! ! D15 D(30,1,13,27) 52.9854 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) -169.7801 -DE/DX = 0.0 ! ! D17 D(13,1,28,29) -47.9775 -DE/DX = 0.0 ! ! D18 D(30,1,28,29) 69.1465 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -175.6329 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 5.5426 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) 0.001 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) -178.8236 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 176.0968 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -4.6516 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.5082 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.7598 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0448 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.659 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 178.7784 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -0.8358 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.4192 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.5994 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.194 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.0139 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.9334 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.6268 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.8872 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.4473 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.9793 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.7829 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.5793 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) 0.3415 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 81.7345 -DE/DX = 0.0 ! ! D44 D(1,13,14,19) -96.0964 -DE/DX = 0.0 ! ! D45 D(25,13,14,15) -35.4947 -DE/DX = 0.0 ! ! D46 D(25,13,14,19) 146.6744 -DE/DX = 0.0 ! ! D47 D(27,13,14,15) -158.2551 -DE/DX = 0.0 ! ! D48 D(27,13,14,19) 23.914 -DE/DX = 0.0 ! ! D49 D(1,13,25,26) -166.5414 -DE/DX = 0.0 ! ! D50 D(14,13,25,26) -44.2411 -DE/DX = 0.0 ! ! D51 D(27,13,25,26) 78.0805 -DE/DX = 0.0 ! ! D52 D(13,14,15,16) -177.802 -DE/DX = 0.0 ! ! D53 D(13,14,15,24) 1.7639 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) 0.0428 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) 179.6087 -DE/DX = 0.0 ! ! D56 D(13,14,19,18) 177.5554 -DE/DX = 0.0 ! ! D57 D(13,14,19,20) -1.6103 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) -0.311 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) -179.4767 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) 0.2008 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) 179.969 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) -179.3636 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) 0.4046 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -0.1775 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) 179.9614 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) -179.945 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.194 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) -0.0898 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) -179.8752 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 179.7712 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.0142 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) 0.3358 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) 179.4983 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) -179.8781 -DE/DX = 0.0 ! ! D75 D(21,18,19,20) -0.7156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RMP2-FC\6-31G(d)\C14H14O2\ZDANOVSKAIA\18-Jan -2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31 G(d) Freq\\R,S Hydrobenzoin\\0,1\C,-0.4121046304,0.037665631,0.1712086 63\C,0.0157935136,0.2060750642,1.6008769076\C,1.3641447983,0.437632427 7,1.8974325315\C,1.7943891401,0.506046646,3.2237605841\C,0.8759999496, 0.3437696977,4.2636263154\C,-0.4718216418,0.1222581399,3.9694919678\C, -0.9021110558,0.0429268355,2.6444470344\H,-1.946783726,-0.1324070396,2 .4065093325\H,-1.1907635671,0.0015100198,4.7767900124\H,1.20724061,0.4 030623017,5.2977764349\H,2.8430305739,0.6918706124,3.4449172364\H,2.07 82325469,0.5842645797,1.0873111113\C,-0.1457223994,-1.4025583836,-0.31 00130336\C,-0.7775821202,-2.4392564883,0.5801495258\C,-2.1318775884,-2 .7716187018,0.4469609057\C,-2.7157168427,-3.7013879488,1.3092066318\C, -1.9553677518,-4.3040834636,2.3136364498\C,-0.6043819178,-3.9756930967 ,2.4509572082\C,-0.0188630453,-3.0510416333,1.5864247703\H,1.032132628 ,-2.7903436602,1.700259692\H,-0.0056691318,-4.4425954238,3.229569666\H ,-2.4124375576,-5.0275940891,2.984534055\H,-3.7681119419,-3.9528461126 ,1.1985518073\H,-2.7288660119,-2.2973020826,-0.32636484\O,-0.675542836 9,-1.4262411361,-1.6448743021\H,-0.7302539034,-2.3597450238,-1.9169354 103\H,0.9450288136,-1.5557259978,-0.3319638363\O,-1.7944763091,0.33637 69848,0.0442105934\H,-2.0244030238,0.0451859036,-0.8596401168\H,0.1815 910308,0.7034175805,-0.4780153653\\Version=EM64L-G09RevD.01\State=1-A\ HF=-688.0147023\MP2=-690.1616282\RMSD=2.514e-09\RMSF=4.881e-06\ZeroPoi nt=0.2484581\Thermal=0.262352\Dipole=0.3331458,-0.9166169,-0.0868321\D ipoleDeriv=0.5613492,-0.0488546,0.1857388,-0.0715792,0.4520618,-0.1545 204,0.1355935,0.0737668,0.3731289,-0.0711637,0.0415506,0.0616216,0.016 5884,-0.063484,0.0654323,0.0769602,0.1134887,0.0780685,0.0046996,0.058 8911,-0.0762308,0.0149246,-0.1480084,-0.0353273,-0.1063432,-0.063292,- 0.0247152,0.1262925,0.0489155,0.0483515,0.0392022,-0.1188486,0.0004651 ,0.0354496,0.0074058,-0.0653085,-0.0664436,0.000395,0.0553043,0.008159 1,-0.1211112,0.0107483,0.0637166,-0.0040917,0.0916398,0.0289738,0.0155 881,-0.1005608,0.0218264,-0.1196147,-0.0310033,-0.1136603,-0.0019507,0 .05364,0.0136735,0.0049335,0.0136754,0.00727,-0.1077607,-0.0264302,0.0 341743,-0.0196427,-0.1145863,-0.0070691,-0.0376623,-0.0192575,-0.03136 68,0.1339583,-0.0042523,-0.0097629,0.0238437,0.0974353,-0.0049844,-0.0 159931,0.0802347,-0.0180932,0.1170814,0.0274882,0.0698498,-0.0022297,- 0.0340126,0.0528024,-0.0167124,-0.050348,-0.0097725,0.1191291,-0.00853 15,-0.0537369,-0.0180797,-0.0892003,-0.0934864,-0.0471342,-0.0424175,- 0.0339778,0.1150397,-0.0029973,-0.033569,-0.0127634,0.0526532,0.022542 3,-0.0085968,0.0689879,-0.0081327,0.118641,0.0222679,0.0862866,0.02302 28,-0.040193,0.3420032,0.0705708,-0.0638859,0.1275264,0.2958392,0.1455 71,0.0258995,-0.0742711,0.7535623,-0.0960056,0.0099456,0.0123334,0.049 2426,0.0357643,-0.0555728,-0.0253442,-0.1039051,-0.1666848,-0.0370519, -0.0025706,0.0638082,-0.0696907,-0.0818445,-0.0708188,0.0611886,-0.050 3206,-0.0399932,0.1439743,0.0631497,0.036546,0.0590694,-0.0939927,-0.0 250503,0.022384,-0.0044373,-0.0840783,-0.0443265,0.0485834,-0.0623874, 0.0619263,-0.0243669,-0.0969293,-0.0497666,-0.0999628,-0.0187627,-0.01 24631,-0.0439941,0.0923343,-0.0510434,-0.053965,-0.0591826,0.088951,-0 .1042227,0.0117165,0.033405,0.0113287,0.0376777,0.0654681,-0.1081049,- 0.0082459,0.0253498,0.0142781,-0.0905304,-0.0602934,-0.0565325,-0.0179 137,-0.056702,0.1129142,0.0312283,-0.0008461,0.0264879,0.0734594,0.018 9676,0.0308429,-0.0694406,0.0245564,0.0620986,0.0665516,-0.0616125,0.0 880139,0.0071646,0.0430228,-0.0610358,0.0313999,-0.0570925,0.0195616,0 .0888181,0.0379456,0.0983552,0.0292069,-0.0867888,-0.0614839,-0.022429 1,-0.0454827,0.0826479,0.0198793,-0.0233193,0.0284826,0.0826949,0.0585 711,0.0399969,-0.0515136,0.0405056,0.0842797,0.0766692,-0.0574275,0.05 73175,0.0205287,-0.4827854,-0.0862549,-0.0249769,-0.0888005,-0.4708313 ,-0.1236812,-0.0431741,0.0276686,-1.0553731,0.2830197,0.0487451,-0.076 037,0.0091431,0.1442799,-0.0050291,-0.0552523,-0.0394919,0.3987331,-0. 1536842,-0.0108908,-0.0162313,0.0186382,-0.0084168,0.0382996,-0.025908 2,0.0012555,-0.0165883,-0.7220801,0.1186018,-0.1750636,0.1035729,-0.69 94397,0.1091805,-0.1562366,0.0464807,-0.4489818,0.2871591,-0.0636768,0 .0324332,-0.0501837,0.4385178,-0.0785043,0.0190406,-0.0721273,0.231661 ,-0.0818297,-0.0506458,0.0482467,-0.075702,-0.112025,0.0834772,0.03316 99,0.040921,-0.0662845\Polar=147.4384855,24.5646166,103.1121759,11.704 4568,-15.3229448,149.4471602\PG=C01 [X(C14H14O2)]\NImag=0\\0.54950938, 0.05460157,0.48529181,-0.01156050,-0.04450335,0.59501622,-0.09691635,- 0.00467959,-0.02118226,0.70860399,-0.01210106,-0.07431482,-0.01508063, 0.10133989,0.16685066,-0.03269424,-0.01013151,-0.22013805,-0.02393113, 0.01523147,0.67466025,-0.00806292,-0.00239211,-0.00987062,-0.33437277, -0.05090514,-0.06513101,0.69653889,-0.00306990,0.00051426,-0.00238586, -0.05314797,-0.04714158,-0.01126188,0.10982490,0.11234790,-0.03017094, -0.00604317,-0.00542131,-0.02014663,-0.00390015,-0.12976557,-0.0168471 3,-0.00830094,0.74268134,-0.00510136,-0.00178126,0.00235830,-0.0059878 4,-0.00044911,-0.03585865,-0.14482162,-0.01996816,-0.09567649,0.738828 85,-0.00242226,0.00716866,0.00217956,0.00046649,-0.01142125,-0.0062532 3,-0.02017724,-0.02999251,-0.01644183,0.11439752,0.10781581,-0.0008736 4,0.00112325,0.00446038,-0.06389650,-0.01064208,0.00311600,-0.04833203 ,-0.00716023,-0.34539547,0.01028019,-0.00081281,0.71090057,-0.00192844 ,0.00055411,0.00195922,-0.04315960,-0.00816212,0.01388916,0.04344621,0 .00905279,0.03428139,-0.22732770,-0.03562690,0.09422172,0.69494650,-0. 00008549,-0.00126684,0.00021237,-0.00900349,0.00558145,0.00167806,0.00 984422,-0.01118286,0.00667309,-0.03500719,-0.03308961,0.01634111,0.102 29990,0.10552669,0.00074243,-0.00054079,-0.00129357,0.01486899,0.00355 153,-0.00336060,0.00542440,0.00121061,-0.04857525,0.14257073,0.0257160 8,-0.25933943,0.01630134,0.00194691,0.75778514,-0.00399486,-0.00277942 ,0.00185778,0.04311589,0.01061999,0.00709691,-0.02596338,-0.00482318,- 0.02349968,-0.04164262,-0.00498316,0.04439465,-0.34745360,-0.05268460, -0.07328798,0.71517738,-0.00162070,0.00785059,-0.00004145,0.00976779,- 0.00942958,0.00230245,-0.00529627,0.00631913,-0.00483333,-0.00513061,- 0.01386725,0.00774330,-0.05182028,-0.03595002,-0.01176341,0.10421351,0 .10866133,0.00476486,0.00065692,-0.00077909,0.03351537,0.00428722,-0.0 4702030,-0.02202141,-0.00288313,-0.02131442,0.01531792,0.00240337,0.03 979571,-0.02472412,-0.00375243,-0.13679929,-0.02373869,-0.00340643,0.7 3807391,0.01563158,0.00195596,-0.00415044,-0.22260393,-0.03315288,0.13 439296,-0.03960409,-0.00475894,0.01624167,-0.00209617,-0.00220700,0.00 917251,-0.00617499,0.00154279,-0.03596462,-0.14647000,-0.02193231,-0.0 9636533,0.73799036,0.00507305,0.00162635,0.00007669,-0.03236376,-0.043 67429,0.01960525,-0.00749705,-0.00809728,0.00249865,-0.00102371,0.0070 6226,0.00257060,0.00139334,-0.01236344,-0.00691689,-0.02197244,-0.0330 9240,-0.01767179,0.11170245,0.11723249,0.01715187,0.00394567,-0.026662 95,0.09222588,0.01502700,-0.24399960,0.04023867,0.00506785,0.03705487, 0.00960591,0.00171727,-0.04561122,-0.06421213,-0.01039351,0.00450789,- 0.04814306,-0.01002050,-0.34674934,0.02344629,0.00856421,0.71563495,-0 .00171277,0.00051792,-0.00131382,-0.01570037,-0.00273444,-0.00530218,- 0.00083963,-0.00122923,0.00338667,0.00062444,0.00026550,0.00056042,0.0 0158553,-0.00112987,-0.00114270,-0.00251986,-0.00025359,0.00153918,-0. 33278448,-0.05098771,-0.06002915,0.35048372,-0.00007979,-0.00324362,-0 .00039090,-0.00287055,-0.00060108,0.00011668,-0.00115236,0.00718175,0. 00067526,0.00038369,-0.00153793,-0.00020359,-0.00148598,0.00907325,-0. 00018435,-0.00024931,-0.00233007,0.00041583,-0.05041456,-0.03784619,-0 .01124320,0.05465937,0.03306198,0.00163845,-0.00032361,0.00073274,0.02 376150,0.00424483,0.01008426,0.00308165,0.00058187,-0.00380014,0.00051 557,0.00006822,-0.00170251,-0.00112604,-0.00034411,-0.00523630,-0.0294 5708,-0.00492544,-0.00191376,-0.06199517,-0.01109581,-0.07192461,0.065 11621,0.01157310,0.07472545,0.00051314,0.00009174,-0.00039663,0.000609 67,-0.00162496,-0.00270782,-0.00057179,0.00020329,-0.00139322,-0.00485 729,-0.00234004,-0.00269883,-0.01477032,-0.00199240,0.02498859,-0.1853 6648,-0.02627027,0.14129641,0.01011363,0.00214605,-0.01028376,0.000657 84,0.00062867,0.00017211,0.19371410,-0.00012079,0.00025219,-0.00021132 ,-0.00155380,0.00904070,-0.00045566,0.00008076,-0.00169202,-0.00008233 ,-0.00235140,0.00888477,-0.00028512,-0.00180416,-0.00329537,0.00395605 ,-0.02655391,-0.03235787,0.02405209,0.00243889,-0.00216479,-0.00181450 ,0.00062968,-0.00288368,0.00002991,0.02848043,0.02801931,0.00171793,0. 00036256,-0.00023039,-0.00297678,-0.00089767,-0.00473898,-0.00148305,- 0.00021631,-0.00037069,-0.00199818,-0.00027796,0.00085309,-0.00770826, -0.00132198,0.00892385,0.14151638,0.02393477,-0.21831758,0.02205311,0. 00382939,-0.01700693,-0.00008891,0.00001677,0.00098048,-0.15043690,-0. 02536351,0.22927711,-0.00008180,0.00019964,0.00005516,-0.00172122,0.00 008855,0.00082140,-0.00228997,-0.00212639,0.00338841,0.01020471,0.0024 8696,0.02219752,-0.08612386,-0.01031969,-0.08354600,-0.00420474,-0.000 21712,-0.03096113,-0.00563201,-0.00250790,-0.00029328,-0.00016320,-0.0 0008149,-0.00156907,0.00082589,0.00058036,0.00021117,0.08775946,0.0001 7322,-0.00112636,-0.00025156,0.00017449,-0.00187319,0.00029476,-0.0021 1783,0.00902958,0.00057276,0.00224754,-0.00303018,0.00400414,-0.010427 93,-0.02852476,-0.01529000,0.00015226,-0.00327184,-0.00491807,-0.00249 861,0.00898446,-0.00043943,-0.00007125,0.00013844,-0.00018413,0.000588 72,-0.00266954,0.00002443,0.01124649,0.02479356,-0.00000128,0.00003695 ,0.00005313,0.00075499,0.00012066,0.00066540,0.00405090,0.00068125,-0. 00163381,-0.01052205,-0.00181422,-0.01658990,-0.08345660,-0.01506176,- 0.32122758,0.00176932,0.00038860,-0.00151449,-0.00099112,-0.00024707,0 .00153771,0.00017901,0.00004575,-0.00014995,-0.00014207,-0.00003596,0. 00079100,0.08896745,0.01600792,0.33834238,-0.00020727,-0.00011939,0.00 054032,0.00179705,-0.00140759,-0.00179965,-0.00481063,-0.00023185,0.00 179103,-0.32688340,-0.05318037,-0.05642379,-0.01468508,-0.00201910,-0. 00776485,-0.00056494,-0.00179986,0.00394665,0.00070344,0.00046569,0.00 054299,-0.00005335,0.00020574,-0.00005308,-0.00089721,-0.00016786,-0.0 0045856,0.00074938,0.00064079,0.00010456,0.34443035,0.00005518,0.00040 652,-0.00003295,-0.00110171,0.00912898,-0.00018731,-0.00035041,-0.0036 2551,0.00025113,-0.05336930,-0.03596128,-0.00944343,-0.00186477,-0.003 59400,-0.00160413,-0.00184023,0.00903911,0.00059431,0.00051699,-0.0018 4005,0.00028700,0.00019852,-0.00119297,0.00000745,-0.00020068,0.000196 42,-0.00009512,0.00061769,-0.00266893,0.00000132,0.05698157,0.03295314 ,-0.00130633,-0.00008739,0.00090336,-0.00088239,-0.00039927,-0.0058286 5,-0.03083808,-0.00549210,-0.00156004,-0.05646203,-0.00969053,-0.07194 697,0.02482512,0.00431251,0.00918640,0.00315840,0.00062160,-0.00360958 ,0.00054842,0.00014795,-0.00175233,-0.00007350,-0.00002042,0.00019542, 0.00142262,0.00020233,0.00041593,-0.00025349,-0.00004706,0.00086376,0. 06014447,0.01047678,0.07296595,0.00006374,0.00012020,0.00227033,-0.015 68274,-0.00299775,0.02468314,-0.17984865,-0.03097747,0.13678112,0.0098 0850,0.00278817,-0.01021362,0.00073667,-0.00178768,-0.00253780,-0.0006 8786,0.00028817,-0.00133390,-0.00493173,-0.00243674,-0.00268670,-0.000 79528,-0.00019667,0.00150815,0.00007333,0.00024940,0.00014506,0.000445 52,0.00001951,-0.00057572,0.00069245,0.00065483,0.00019597,0.18918236, 0.00060258,-0.00295158,-0.00063234,-0.00128697,-0.00133546,0.00474199, -0.03170889,-0.03352129,0.02949350,0.00214406,-0.00256418,-0.00197548, -0.00147760,0.00888454,-0.00039309,0.00017369,-0.00146609,-0.00027028, -0.00228864,0.00715191,-0.00043981,-0.00024176,0.00053262,0.00024320,0 .00022244,-0.00126657,0.00000536,0.00002638,0.00026324,-0.00009871,0.0 0064090,-0.00270490,0.00002848,0.03373195,0.02951236,-0.00120349,-0.00 055079,0.00067201,-0.00577773,-0.00133635,0.00766680,0.13623169,0.0290 2964,-0.21485031,0.02255292,0.00390349,-0.01700293,-0.00344547,-0.0004 3748,-0.00452499,-0.00122093,-0.00029712,-0.00023065,-0.00187837,0.000 02413,0.00070440,-0.00045045,-0.00016105,0.00023272,0.00014507,0.00000 857,0.00005886,0.00124832,0.00029266,-0.00101146,-0.00012191,-0.000064 73,0.00095318,-0.14647044,-0.03061243,0.22676558,-0.07372860,0.0021661 1,0.00418730,0.00265337,-0.00738245,-0.00241416,0.00045050,0.00105151, -0.00166652,-0.00048700,0.00047720,0.00019138,0.00026762,-0.00004520,- 0.00033425,-0.00053876,0.00025388,-0.00021404,-0.00082408,-0.00037535, -0.00021349,-0.00018775,-0.00008840,0.00001056,-0.00002282,0.00005771, -0.00005457,-0.00002799,-0.00007821,0.00006402,-0.00008204,-0.00008023 ,-0.00006400,-0.00064592,-0.00099173,0.00022367,0.63176668,0.01020034, -0.15717655,0.00090814,-0.00762166,0.00050393,-0.01264034,0.00064603,- 0.00090752,0.00131319,0.00048800,-0.00021212,-0.00055405,-0.00035665,0 .00010451,0.00053417,-0.00010832,-0.00050456,0.00067100,0.00128048,-0. 00160851,0.00255922,-0.00013946,0.00063944,-0.00005256,0.00003288,-0.0 0000701,0.00038291,0.00001040,0.00011370,0.00006738,0.00015807,0.00005 874,0.00019766,0.00019866,0.00020759,-0.00022909,-0.00234281,0.4915301 2,0.01464061,-0.03336695,-0.07329424,0.00160427,-0.02788868,-0.0167989 4,0.00095936,0.00026979,-0.00082650,-0.00021943,0.00072390,-0.00019674 ,0.00016110,-0.00017882,-0.00008878,-0.00049054,0.00138998,-0.00056986 ,-0.00108137,-0.00013858,0.00002452,0.00037021,-0.00088926,-0.00008964 ,0.00001924,-0.00004244,-0.00007163,0.00002874,-0.00010988,0.00005637, -0.00001425,-0.00004779,0.00000094,-0.00021036,-0.00028830,0.00012292, 0.00013008,-0.02244852,0.47018440,0.00412897,-0.00323134,-0.00460660,0 .00016201,-0.00109640,0.00016426,-0.00022754,-0.00012576,0.00033085,0. 00011385,-0.00008598,0.00003227,0.00001071,-0.00001049,0.00003626,-0.0 0014141,0.00014813,-0.00004703,0.00035072,0.00016494,0.00025229,-0.000 02687,0.00030754,0.00012356,0.00001500,-0.00002711,0.00003339,-0.00000 666,0.00001578,-0.00000206,0.00003214,0.00002404,0.00003377,0.00009688 ,0.00017562,-0.00003889,-0.12553242,-0.04129465,0.03141682,0.67756969, -0.01406162,-0.03146860,0.01470742,-0.00059914,-0.00110239,0.00093613, 0.00026226,0.00010870,0.00043876,0.00000908,0.00003893,-0.00007963,-0. 00001071,0.00000376,0.00003924,0.00009580,-0.00039555,0.00019718,0.000 17239,-0.00068443,-0.00025059,-0.00009046,-0.00003588,-0.00019812,0.00 000868,0.00002273,0.00003704,-0.00001992,0.00002923,-0.00000143,0.0000 1554,0.00000459,0.00001380,-0.00008333,0.00002066,0.00007015,-0.044535 84,-0.13705529,0.06347399,0.09107827,0.38824089,-0.00860325,0.00333659 ,0.01098041,-0.00061952,-0.00099095,0.00098562,0.00044718,-0.00012121, 0.00007882,-0.00007349,0.00023640,-0.00037312,-0.00035550,0.00008543,- 0.00005858,0.00042942,-0.00002300,0.00023487,-0.00039878,-0.00101090,- 0.00065781,-0.00000821,-0.00016122,-0.00005785,0.00000722,-0.00001780, -0.00006282,-0.00000123,0.00000097,-0.00002357,-0.00003648,-0.00001231 ,-0.00006964,0.00013957,-0.00004935,0.00003409,0.03078171,0.04858015,- 0.11841771,0.11627573,-0.24132529,0.46112380,0.00061681,0.00152832,0.0 0073127,-0.00009454,0.00070253,-0.00042372,-0.00033732,0.00003919,-0.0 0023515,0.00004218,-0.00008407,0.00016874,0.00015763,-0.00004077,0.000 03171,-0.00006987,0.00012649,-0.00014660,-0.00002430,0.00032598,0.0001 1636,0.00020304,-0.00013763,0.00001435,-0.00001113,0.00000876,0.000004 52,0.00002035,0.00000301,0.00001492,0.00001264,0.00001254,0.00001194,0 .00002341,-0.00001031,-0.00000603,-0.01106590,-0.00805122,0.00935124,- 0.32759883,-0.07887297,-0.02591170,0.67520625,-0.00022045,0.00044693,0 .00054167,0.00026009,0.00042508,0.00013855,-0.00010187,-0.00010632,-0. 00003431,0.00000179,0.00001777,-0.00000271,-0.00003204,0.00000684,-0.0 0004841,-0.00009746,0.00009111,0.00002879,0.00030808,-0.00038269,-0.00 027619,-0.00009313,-0.00002297,-0.00001900,0.00001361,-0.00000964,-0.0 0001392,-0.00001517,-0.00000606,-0.00002207,-0.00001703,-0.00001263,-0 .00000417,0.00003642,0.00000779,0.00002168,-0.02443689,-0.00368100,-0. 00352621,-0.05268605,-0.08733203,0.04042559,0.09791895,0.38894861,0.00 206948,-0.00071784,-0.00149535,-0.00031679,-0.00030518,-0.00022586,0.0 0018101,-0.00005913,0.00004707,-0.00005283,-0.00000360,-0.00006900,-0. 00004104,-0.00002762,0.00007439,-0.00003363,-0.00002922,0.00004183,0.0 0011293,-0.00009718,-0.00006527,-0.00001148,-0.00027963,0.00002199,0.0 0000031,-0.00000115,0.00001417,-0.00001087,0.00000987,0.00001144,0.000 01099,0.00000800,0.00000667,-0.00007018,-0.00002726,0.00000494,0.02190 304,0.00295922,0.00278745,-0.05470059,0.02870484,-0.08810729,0.1117469 4,-0.30945667,0.48994770,-0.00139897,0.00010680,0.00028254,0.00007115, -0.00004739,0.00006826,0.00004035,-0.00004527,0.00004584,0.00006198,0. 00000945,-0.00002259,-0.00002844,-0.00000793,0.00000473,0.00009160,0.0 0001787,0.00001201,-0.00023274,0.00006996,-0.00006179,0.00007364,-0.00 025204,-0.00006599,-0.00000390,-0.00002045,-0.00002310,0.00001372,0.00 000468,0.00001042,0.00001087,0.00000916,0.00000382,0.00002928,0.000018 86,-0.00000903,-0.00536171,-0.00058270,-0.00456498,-0.01903059,-0.0230 7035,0.02310668,-0.16203577,-0.10052459,0.06653068,0.72069726,0.000475 66,0.00022089,-0.00076621,-0.00002780,-0.00030107,0.00016203,0.0000527 6,-0.00005174,0.00004631,-0.00001313,0.00002082,0.00002540,0.00002904, 0.00000739,0.00000471,0.00003122,-0.00000141,-0.00007559,-0.00014071,0 .00014404,0.00013946,0.00011655,-0.00000894,-0.00011050,0.00000774,0.0 0001622,0.00001425,0.00000478,-0.00000480,0.00000065,-0.00000368,-0.00 000249,-0.00000271,0.00000143,0.00002725,-0.00001125,-0.00203228,0.005 36429,0.00075068,-0.03942150,-0.01142695,-0.01588514,-0.07007602,-0.17 971768,0.15276332,0.12203542,0.37296836,0.00130664,0.00092892,-0.00056 671,-0.00000868,0.00045106,-0.00041020,-0.00017767,0.00002186,-0.00002 199,0.00003981,-0.00003684,0.00001484,-0.00001030,-0.00000676,-0.00002 617,-0.00011926,0.00007333,0.00004162,0.00042111,-0.00011965,-0.000071 84,-0.00007624,0.00016617,0.00008160,0.00000849,-0.00000955,0.00001310 ,-0.00000841,0.00000193,-0.00000185,0.00000220,0.00000148,0.00001024,- 0.00001176,-0.00001473,0.00000142,-0.00354610,0.00338368,0.00372647,0. 04393864,-0.01011509,0.01475911,0.02969584,0.14129869,-0.17859390,0.10 091062,-0.28780958,0.46595528,-0.00054639,0.00015275,-0.00018409,-0.00 000827,-0.00049729,0.00038570,0.00017201,-0.00006776,0.00000230,-0.000 02889,0.00002182,0.00002489,-0.00000216,0.00004030,-0.00001358,0.00000 955,-0.00000590,-0.00006695,-0.00020003,0.00005653,0.00007215,0.000039 26,0.00000128,-0.00003013,0.00001044,-0.00003271,-0.00003842,0.0000026 5,-0.00000911,-0.00000330,0.00000037,-0.00000182,-0.00001204,0.0000152 6,0.00003539,-0.00001027,-0.00149576,-0.00071244,-0.00125766,-0.036556 78,0.00466224,-0.02096082,0.04563974,0.02444441,-0.00716087,-0.1919894 2,0.02338606,-0.09180837,0.68026817,-0.00014845,0.00009358,0.00043467, 0.00003491,0.00013303,0.00008256,-0.00001408,-0.00003086,-0.00006512,- 0.00000661,-0.00000796,0.00004101,0.00003237,0.00001109,0.00001158,0.0 0002800,0.00004306,-0.00009232,-0.00009132,0.00013710,0.00001292,0.000 06265,-0.00005975,0.00002694,0.00000591,0.00000168,-0.00000680,0.00000 849,-0.00000854,-0.00000624,-0.00000430,-0.00000333,-0.00000097,0.0000 2122,0.00001356,-0.00000611,0.00044119,-0.00111532,-0.00027247,0.00382 435,0.00438404,0.00620740,0.00692744,-0.02571446,0.01646429,0.05457480 ,-0.11689954,0.12724342,0.12698570,0.39521375,-0.00041106,-0.00019376, -0.00021320,-0.00001345,-0.00005623,0.00001525,-0.00004266,0.00002648, 0.00009198,-0.00001394,0.00002221,-0.00003582,0.00001765,-0.00002295,0 .00002079,0.00001220,-0.00004920,0.00000230,0.00004826,0.00001247,0.00 005445,0.00003274,0.00014291,-0.00010108,-0.00000510,0.00004553,0.0000 4512,-0.00000180,0.00001615,0.00001189,-0.00000123,0.00000081,0.000004 10,-0.00002142,-0.00001184,0.00000387,-0.00053278,-0.00076039,-0.00161 596,-0.02172812,0.00572090,-0.00700848,0.01489660,0.02369874,-0.036426 50,-0.12820399,0.11519548,-0.21193965,0.08036566,-0.31059458,0.4845989 5,0.00039064,-0.00055273,0.00073427,-0.00013509,0.00056200,-0.00032126 ,-0.00006583,-0.00020674,-0.00015019,0.00007971,-0.00010898,0.00018585 ,0.00002911,0.00003579,0.00001686,-0.00007299,0.00013446,-0.00005534,0 .00023440,0.00011571,0.00015704,-0.00003778,-0.00001265,0.00000032,0.0 0002585,-0.00001333,0.00000697,-0.00000388,-0.00001557,-0.00002274,0.0 0000124,0.00002040,0.00001648,0.00001071,0.00006597,-0.00002568,-0.002 17128,-0.00012598,-0.00259224,0.04466071,0.00715268,0.01424410,-0.0299 5928,-0.02143879,0.01027939,-0.03217092,0.03115744,-0.04334963,-0.3452 4462,-0.08834399,-0.02008308,0.68892111,0.00078745,0.00032830,-0.00054 133,0.00005366,-0.00006594,-0.00032606,0.00003268,0.00006667,0.0001216 8,0.00003673,0.00001947,-0.00012773,-0.00008568,-0.00003289,-0.0000060 8,0.00011485,0.00012427,0.00005523,0.00002087,-0.00014290,-0.00002542, 0.00004078,-0.00001146,0.00003916,-0.00002122,0.00002060,0.00001359,0. 00000632,0.00003498,0.00002416,0.00000404,0.00000956,-0.00000105,-0.00 000368,-0.00001509,0.00000650,0.00230349,0.00735813,0.00406293,0.02321 749,-0.02566751,0.02351872,-0.02061427,-0.00768499,0.01201706,0.012574 26,0.01380787,-0.02739375,-0.05728700,-0.08551584,0.04631558,0.0994071 5,0.38095940,0.00014272,0.00065557,-0.00138452,0.00001153,-0.00059216, -0.00022116,0.00022503,-0.00012796,0.00006282,0.00001836,0.00003702,0. 00004925,0.00004274,0.00005312,0.00009815,0.00008467,-0.00003204,0.000 13956,-0.00022145,-0.00033370,0.00003458,-0.00002041,0.00010694,-0.000 08421,0.00000956,0.00002945,0.00001992,-0.00001051,-0.00001681,-0.0000 3157,-0.00001818,-0.00001040,0.00000589,-0.00002733,0.00005049,-0.0000 1013,-0.00474571,0.00362350,0.00135816,-0.00613927,0.01716417,-0.03418 517,0.00965833,0.01114964,-0.00138350,-0.02161262,-0.02083052,0.002134 00,-0.05674866,0.03459360,-0.08899912,0.11489144,-0.30504270,0.4913800 3,-0.00063587,-0.00042086,0.00138476,0.00048389,-0.00006179,0.00081400 ,-0.00007159,0.00054646,0.00033869,-0.00024018,0.00032797,-0.00057842, -0.00018934,-0.00005348,-0.00018473,0.00024596,-0.00017369,0.00023233, -0.00007390,-0.00034635,-0.00052737,-0.00018717,0.00014978,0.00006204, -0.00002919,0.00003748,-0.00000422,-0.00001473,-0.00001130,0.00000509, -0.00004261,-0.00008808,-0.00004843,0.00000896,-0.00019288,0.00009258, 0.01195913,-0.00256372,0.00692939,-0.18775482,0.05332077,-0.12072297,- 0.03085442,0.01253010,-0.02187171,-0.00041722,-0.00020356,-0.00375376, -0.01950730,-0.02174235,0.02357892,-0.16245514,-0.10160393,0.06694257, 0.71195424,-0.00111163,-0.00067165,-0.00061973,0.00006474,-0.00173247, 0.00047208,0.00034416,-0.00050291,-0.00038371,0.00001680,-0.00000154,0 .00045579,0.00020186,0.00017016,-0.00000349,-0.00001168,-0.00023763,-0 .00000673,-0.00055027,-0.00095819,-0.00028449,0.00010173,0.00008938,-0 .00000624,0.00000034,0.00005352,-0.00001746,0.00000055,-0.00000734,-0. 00003597,-0.00004348,-0.00001598,-0.00001942,0.00000045,0.00005819,0.0 0004733,0.01112564,-0.01051791,0.01581441,0.02611613,-0.11385916,0.105 65470,0.02612687,0.01364696,-0.01803195,0.00088267,-0.01377546,0.02642 267,-0.03957341,-0.01226956,-0.01665853,-0.07145958,-0.18054277,0.1535 7999,0.12974874,0.37994543,0.00115198,-0.00240443,-0.00161635,-0.00013 431,-0.00009607,0.00021850,0.00005535,0.00020503,0.00013003,0.00007373 ,-0.00002815,-0.00017186,-0.00015683,-0.00001559,0.00012510,0.00002728 ,-0.00021384,0.00020172,0.00015058,-0.00028765,-0.00030932,-0.00013997 ,-0.00000688,0.00004365,0.00001323,0.00001622,-0.00000725,-0.00001828, 0.00000580,-0.00000923,-0.00000772,0.00001137,-0.00000092,-0.00004209, -0.00007112,0.00004690,-0.00799763,0.01344394,-0.01431070,-0.08747616, 0.11524464,-0.20209303,-0.04094546,-0.02347552,0.00373358,-0.00433603, 0.02767397,-0.02559973,0.04588493,-0.01017109,0.01576490,0.03041502,0. 14104498,-0.18048656,0.09006498,-0.28705006,0.46266744,-0.00000186,0.0 0028965,-0.00047819,-0.00011745,-0.00024666,-0.00026489,0.00028149,-0. 00028924,-0.00012462,0.00010688,-0.00003019,0.00024846,0.00005054,0.00 008758,0.00004603,-0.00007533,0.00004482,0.00002395,-0.00024296,0.0000 0016,0.00020526,0.00005027,-0.00003631,-0.00003015,0.00000796,-0.00000 474,-0.00002908,0.00000320,0.00000026,-0.00002096,-0.00002651,-0.00001 535,-0.00001753,-0.00001350,0.00002693,0.00002154,0.00001817,-0.000109 32,0.00168267,-0.01327692,-0.00482220,0.00102505,0.00037244,0.00074287 ,-0.00374773,0.00069396,0.00058380,0.00026991,0.00145325,-0.00325750,0 .00050057,-0.00801065,0.00036565,-0.00299179,-0.32338537,-0.07118649,- 0.03363962,0.34168879,0.00015398,-0.00017960,0.00086984,0.00038342,-0. 00018193,0.00008737,-0.00016261,-0.00007158,0.00019409,-0.00024590,0.0 0007784,-0.00023409,0.00004295,0.00002747,-0.00008203,-0.00003894,0.00 003229,-0.00006128,0.00011351,0.00004863,0.00015905,-0.00002589,-0.000 01725,0.00003264,-0.00002071,0.00000274,0.00001574,-0.00000296,0.00001 446,0.00003701,0.00001327,-0.00000120,0.00000268,-0.00002200,-0.000131 09,0.00003794,0.00157342,-0.00201100,-0.00105704,0.01464370,0.00389003 ,-0.00100115,0.00023574,0.00297578,0.00559615,0.00056872,-0.00160016,0 .00002436,-0.00266633,0.00247919,0.00696005,-0.01970679,-0.00442716,-0 .00613276,-0.07208700,-0.05728951,0.00784963,0.07701066,0.05735330,-0. 00015570,0.00020510,0.00049288,0.00011041,0.00001062,0.00007074,-0.000 03460,-0.00016675,0.00008942,-0.00016431,0.00013618,0.00005017,0.00010 257,0.00010963,-0.00017780,-0.00000163,0.00003218,-0.00010890,0.000042 81,-0.00000227,0.00010112,-0.00000472,-0.00002833,0.00000636,-0.000003 93,-0.00000627,-0.00000568,0.00000711,-0.00002239,-0.00001404,-0.00001 124,-0.00003798,-0.00000403,0.00004540,0.00005845,-0.00002647,-0.00190 610,-0.00295998,-0.00036518,-0.02167603,-0.00742116,-0.00101104,-0.003 26043,0.00564618,-0.00026133,0.00023569,0.00010652,-0.00177127,0.00019 645,0.00697864,0.00126092,0.02179599,0.00224063,0.00348058,-0.03423968 ,0.00772064,-0.05075271,0.03671492,-0.01057325,0.04970039,-0.00002619, 0.00001654,-0.00002731,0.00001138,0.00002888,-0.00000921,-0.00001241,0 .00001537,0.00001532,-0.00000665,0.00001888,-0.00000606,0.00000382,0.0 0000445,0.00000422,0.00003128,-0.00000977,-0.00001502,-0.00002105,-0.0 0000260,-0.00001639,-0.00000045,-0.00001261,-0.00001161,-0.00001853,0. 00002370,0.00001265,0.00000833,0.00000359,0.00000107,-0.00000642,-0.00 000979,-0.00000009,-0.00000147,-0.00001017,0.00000605,0.00060036,-0.00 009682,0.00041335,0.00001885,-0.00397474,0.00067416,-0.00106967,-0.000 62129,0.00118208,-0.00486172,-0.00386236,-0.00097114,-0.01160712,0.016 01886,-0.02213242,-0.14591357,0.06261506,-0.11886303,0.01072967,-0.006 45690,0.01280700,0.00059839,0.00075275,0.00042268,0.15148029,-0.000065 80,0.00006239,0.00019667,0.00002710,0.00000663,0.00010015,0.00000109,- 0.00000956,-0.00002425,-0.00003076,0.00001809,0.00002030,-0.00003553,0 .00005218,-0.00005608,-0.00000332,0.00004859,-0.00000941,0.00002081,0. 00002107,0.00001777,-0.00001385,0.00000446,0.00002473,0.00002797,-0.00 003953,-0.00002424,-0.00000687,-0.00003359,-0.00002022,-0.00000367,-0. 00001408,-0.00000547,0.00001640,0.00000585,-0.00000718,0.00088296,0.00 031696,0.00028022,-0.00412996,0.00259611,0.00624875,-0.00063798,-0.001 33566,-0.00092801,-0.00346277,0.00506475,0.00374744,-0.00476828,0.0033 6680,-0.00939915,0.06259340,-0.09523861,0.10400872,0.01432860,-0.00826 380,0.01147398,0.00068832,-0.00110474,-0.00179054,-0.06606194,0.096492 97,0.00009961,-0.00006414,-0.00012820,-0.00003885,-0.00000033,-0.00002 802,0.00000146,-0.00000823,0.00000708,0.00000229,-0.00001181,0.0000177 5,0.00000908,0.00000321,0.00000998,-0.00001098,0.00000487,-0.00000563, 0.00001781,0.00006425,0.00002095,0.00001657,-0.00001252,-0.00000832,0. 00000414,-0.00000675,-0.00000006,-0.00000087,0.00000139,0.00000456,0.0 0000970,0.00000937,0.00000579,-0.00000885,0.00000362,-0.00000745,-0.00 100396,-0.00008234,-0.00008688,0.00138584,0.00648881,0.00251148,0.0011 8967,-0.00083354,-0.00052127,-0.00146338,0.00348721,0.00472213,0.00221 408,-0.00136819,-0.00064063,-0.11890059,0.10393707,-0.19521735,-0.0116 9540,0.00365881,-0.01202624,0.00065030,-0.00167724,-0.00058734,0.12681 660,-0.11180193,0.20324452,-0.00002656,0.00006531,-0.00007441,-0.00001 053,-0.00003602,-0.00001764,0.00002728,-0.00003966,-0.00001395,0.00001 400,-0.00000558,0.00002123,0.00000678,0.00000619,0.00000744,-0.0000107 4,-0.00000367,0.00001025,-0.00001643,-0.00001757,0.00000996,0.00000025 ,0.00000500,-0.00000665,0.00000816,-0.00000488,-0.00000319,-0.00000309 ,-0.00000431,-0.00000650,-0.00000215,0.00000215,0.00000071,0.00000181, 0.00001463,-0.00000429,-0.00004785,0.00028638,0.00007241,-0.00144003,0 .00068196,-0.00071810,-0.00101261,0.00028149,-0.00424804,0.01092724,0. 01437545,-0.01147640,-0.10948209,-0.08674324,0.06992077,-0.00791159,-0 .02005350,0.02165271,-0.00507618,-0.00239966,-0.00284570,-0.00052810,- 0.00112879,0.00117650,0.00071477,0.00077722,0.00043340,0.11253436,-0.0 0007187,0.00003225,0.00018794,0.00001830,0.00002340,0.00002230,0.00000 906,-0.00000562,-0.00003318,0.00000969,-0.00000565,0.00000259,-0.00000 344,0.00000658,-0.00002017,-0.00003003,0.00000990,0.00004555,-0.000001 99,-0.00002006,-0.00001731,-0.00001560,0.00000733,0.00003969,0.0000053 6,-0.00002272,-0.00002617,-0.00000706,-0.00000456,-0.00000475,0.000001 17,0.00000279,-0.00000374,0.00000906,0.00000716,-0.00000105,0.00010451 ,-0.00083912,-0.00035885,0.00086646,-0.00059987,-0.00136814,0.00038570 ,0.00475536,0.00572267,-0.00644719,-0.00807269,0.00320081,-0.08675028, -0.17020210,0.13411815,0.00089273,-0.00428470,0.00163864,-0.00270565,0 .00569467,0.00341624,0.00004266,-0.00004279,0.00026521,0.00057001,-0.0 0114533,-0.00167044,0.09278233,0.17619218,-0.00016714,-0.00004949,0.00 012543,0.00000074,0.00002515,-0.00000064,-0.00001058,0.00000828,0.0000 0584,-0.00000171,-0.00000159,-0.00000308,-0.00000356,0.00000159,-0.000 00072,0.00000591,0.00001121,-0.00000178,-0.00000538,0.00002812,0.00000 376,0.00001083,-0.00001671,-0.00001042,0.00000289,-0.00000834,-0.00000 278,0.00000076,-0.00000259,0.00000204,0.00000451,0.00000044,0.00000190 ,-0.00000050,-0.00000324,-0.00000216,0.00008360,-0.00079456,-0.0003493 8,-0.00068839,-0.00108129,-0.00098004,-0.00486943,0.00540236,0.0013638 2,0.01293390,0.01154794,-0.01185091,0.06989856,0.13402393,-0.15723662, -0.00269077,-0.00638639,0.00327535,-0.00236908,0.00348595,0.00446392,- 0.00021006,-0.00011596,0.00022456,0.00068341,-0.00160514,-0.00062194,- 0.07408341,-0.14369301,0.16274069,-0.00016583,0.00009704,0.00011761,0. 00003301,-0.00000068,0.00006055,0.00001096,-0.00000992,-0.00002072,0.0 0001098,-0.00000179,0.,0.00000186,-0.00000361,-0.00000394,-0.00000227, -0.00001010,0.00001209,-0.00003280,-0.00003413,-0.00002510,-0.00003071 ,0.00000635,0.00001015,-0.00000355,0.00000422,-0.00001002,-0.00000142, 0.00000350,-0.00000339,-0.00000377,0.00000341,-0.00000336,0.00001125,0 .00000955,0.00000136,-0.00047818,0.00031041,-0.00076022,0.00147030,-0. 00325754,0.00072612,-0.00831981,0.00077996,-0.00263296,-0.32826341,-0. 07032714,-0.03369507,-0.01169294,-0.00472768,0.00230862,0.00052164,0.0 0050460,-0.00396639,0.00077016,0.00062252,0.00025885,-0.00012525,0.000 19369,0.00021247,-0.00069909,-0.00037241,0.00008264,0.00061580,0.00069 824,0.00046394,0.34564305,-0.00014638,0.00012892,0.00008947,0.00004315 ,-0.00002742,0.00004105,0.00001763,-0.00001518,-0.00002423,0.00001191, -0.00000235,0.00000190,-0.00000495,0.00000338,-0.00000880,0.00001603,0 .00000096,0.00001109,-0.00007706,-0.00001010,-0.00002292,-0.00003296,- 0.00001633,0.00001165,-0.00000438,-0.00000283,-0.00001801,0.00000199,0 .00000016,-0.00000148,0.00000037,0.00000128,-0.00000260,0.00001369,0.0 0001174,-0.00000293,-0.00114133,0.00028622,-0.00034574,-0.00283398,0.0 0244112,0.00704177,-0.01992079,-0.00469100,-0.00622964,-0.07025511,-0. 05718492,0.00845384,0.01590781,0.00329372,-0.00144222,0.00006662,0.004 09897,0.00638821,0.00071809,-0.00180018,0.00009061,0.00020589,-0.00057 893,-0.00068849,0.00082675,0.00034561,0.00013184,0.00051447,-0.0011523 8,-0.00173526,0.07531401,0.05630456,0.00010603,-0.00009016,-0.00004657 ,-0.00000486,0.00000982,-0.00004536,0.00000746,-0.00000768,-0.00001278 ,0.00000467,-0.00000871,0.00000803,0.00000766,-0.00000305,0.00000178,- 0.00000520,-0.00000211,0.00001546,-0.00002309,-0.00000016,0.00000121,- 0.00000682,-0.00001276,0.00001408,-0.00000592,-0.00000134,-0.00000648, 0.00000029,0.00000339,0.00000385,0.00000430,0.00000306,0.00000087,-0.0 0000451,0.00000111,-0.00000225,0.00100103,-0.00012803,0.00088757,0.000 12087,0.00719403,0.00114978,0.02172580,0.00171908,0.00318261,-0.033415 18,0.00832904,-0.05027651,-0.02231603,-0.00936223,-0.00067074,-0.00345 131,0.00655043,0.00033662,0.00029293,0.00008026,-0.00184717,0.00022361 ,-0.00067621,-0.00034486,-0.00133225,-0.00031799,0.00006327,0.00072750 ,-0.00165811,-0.00053889,0.03599919,-0.01011247,0.04912168,-0.00074371 ,-0.00015406,-0.00014699,-0.00002563,0.00005483,-0.00015205,0.00000896 ,-0.00004539,0.00007001,0.00002252,-0.00001488,0.00001249,0.00000921,- 0.00000486,0.00003990,-0.00000040,-0.00002440,0.00001657,0.00003539,-0 .00001819,0.00006064,0.00000490,0.00003240,-0.00006789,-0.00000158,0.0 0000473,0.00002297,0.00000205,0.00000719,0.00000853,0.00001029,0.00000 858,0.00001399,-0.00002273,0.00000650,-0.00000870,-0.00042487,0.001283 21,-0.00230109,-0.01231519,0.01579529,-0.02115009,-0.14601695,0.064169 16,-0.12017763,0.01077594,-0.00644300,0.01294754,0.00001480,-0.0038289 4,0.00081294,-0.00105796,-0.00054938,0.00105058,-0.00483152,-0.0038123 4,-0.00086217,-0.00070512,0.00074677,-0.00134564,0.00007222,0.00033099 ,0.00012059,0.00048808,-0.00039759,0.00068942,0.00063513,0.00069528,0. 00042274,0.15187310,-0.00173792,-0.00001918,0.00033113,0.00013706,-0.0 0005610,-0.00000843,-0.00001910,0.00001021,0.00006459,0.00001412,0.000 00401,0.00002454,0.00002751,0.00000370,0.00001479,0.00003533,0.0000089 1,-0.00002895,-0.00007244,0.00005417,0.00005624,0.00002986,-0.00002176 ,-0.00010090,-0.00000434,-0.00000194,0.00000710,0.00000875,0.00000132, 0.00000922,0.00001052,0.00000576,0.00001115,0.00000104,0.00000526,-0.0 0000952,0.00097847,-0.00177896,-0.00064646,-0.00352961,0.00472360,-0.0 0874404,0.06520274,-0.09631594,0.10705012,0.01391241,-0.00838902,0.011 09283,-0.00385511,0.00279937,0.00613318,-0.00065481,-0.00133624,-0.000 77508,-0.00322647,0.00413773,0.00285018,-0.00053395,0.00046913,-0.0001 0331,0.00031018,-0.00060940,-0.00058623,0.00065345,-0.00022020,0.00078 463,0.00058503,-0.00103770,-0.00177964,-0.06833087,0.10035896,-0.00149 496,0.00029116,0.00019984,0.00007040,-0.00012097,0.00004984,0.00000039 ,0.00001634,-0.00000044,0.00002012,0.00000049,0.00002076,0.00002252,0. 00000123,0.00001198,0.00005726,0.00000145,-0.00002496,-0.00016527,-0.0 0000145,0.00002146,-0.00002961,-0.00005635,-0.00014934,-0.00000737,0.0 0000665,-0.00000333,0.00001099,0.00000413,0.00000534,0.00000503,0.0000 0459,0.00000364,0.00001398,0.00001402,-0.00000548,0.00068019,-0.001317 44,-0.00147292,0.00005459,-0.00093790,-0.00108159,-0.11970194,0.105664 96,-0.19293540,-0.01138170,0.00366058,-0.01149008,0.00121018,0.0064528 1,0.00254090,0.00109672,-0.00085920,-0.00047584,-0.00131364,0.00317132 ,0.00406085,0.00003879,0.00033549,0.00021878,0.00012322,-0.00059441,-0 .00051257,-0.00071205,0.00033479,-0.00057278,0.00061643,-0.00172556,-0 .00064334,0.12729339,-0.11555055,0.20273463,-0.00251037,0.00224736,-0. 00325772,0.00127455,-0.00005760,0.00043562,-0.00011333,-0.00050988,0.0 0009723,0.00024685,0.00003772,0.00019409,0.00014277,0.00003738,-0.0001 0694,0.00006298,0.00004570,-0.00021793,-0.00037758,-0.00023809,-0.0000 4850,0.00009132,0.00000600,-0.00021033,-0.00000035,0.00000360,-0.00007 413,0.00002766,0.00000771,-0.00003900,-0.00000585,0.00001185,0.0000252 0,0.00026446,0.00038262,-0.00005617,-0.09497295,0.00824479,-0.05768245 ,0.00751881,-0.00215948,0.00585543,-0.00418719,0.00123386,0.00089268,0 .00216267,0.00054945,0.00084279,0.00008657,-0.00042065,0.00050354,0.00 028124,-0.00046394,0.00049214,-0.00060750,-0.00042378,0.00012991,0.000 73093,-0.00039268,0.00059960,-0.00000138,-0.00006936,0.00007134,0.0001 9005,-0.00017265,0.00013063,0.00006448,0.00011711,-0.00015007,0.002246 58,-0.00114645,0.00138040,0.10423325,-0.01052634,-0.00936398,-0.042549 46,0.00316750,-0.00674650,-0.00083232,0.00046964,0.00027831,-0.0008408 3,-0.00018604,0.00036266,0.00008280,0.00011776,-0.00002599,-0.00031084 ,-0.00013575,0.00060958,-0.00037798,-0.00123012,0.00004288,-0.00081377 ,0.00009478,-0.00050170,0.00013011,0.00001453,-0.00001229,-0.00024291, -0.00000802,-0.00010262,-0.00005977,-0.00012265,-0.00005082,-0.0001192 2,-0.00003789,-0.00019779,0.00014813,-0.00725207,-0.09029449,-0.023652 71,0.01064117,0.00154069,0.02759544,-0.00094853,0.00009230,0.00074742, 0.00095722,0.00073336,-0.00044461,0.00100523,-0.00030511,0.00079024,-0 .00007640,-0.00189830,0.00075830,-0.00375395,-0.00131210,0.00105485,-0 .00018950,0.00014306,0.00013568,-0.00010243,-0.00043088,0.00019387,-0. 00001272,-0.00004368,0.00009622,-0.00005504,0.00003852,-0.00005616,0.0 0020596,-0.00090950,0.00075388,0.02160002,0.56631335,-0.00878482,-0.00 958791,-0.02962288,0.00123235,-0.00411008,0.00061168,0.00058212,0.0001 8151,-0.00015030,0.00001435,0.00019205,-0.00024868,-0.00010632,-0.0000 6110,0.00002158,-0.00001514,0.00034240,-0.00004631,-0.00065487,-0.0004 0895,-0.00034387,-0.00001216,-0.00000008,0.00001070,0.00002203,0.00005 126,-0.00009933,-0.00000995,-0.00004301,-0.00006037,-0.00010332,0.0000 2269,-0.00007588,0.00009871,-0.00002526,0.00000932,-0.05448314,0.02310 504,-0.18824088,-0.01483696,0.00341225,-0.03888976,-0.00337684,-0.0002 7079,0.00121590,-0.00041143,0.00051622,0.00036361,-0.00002807,-0.00007 206,-0.00020596,-0.00161596,0.00168968,-0.00019806,0.00628103,0.001692 81,-0.00282500,0.00012935,-0.00069003,0.00016541,0.00019934,0.00066074 ,-0.00035395,0.00015845,-0.00002283,-0.00013568,0.00026548,0.00002410, -0.00015660,0.00094397,-0.00028292,-0.00074504,0.10677724,0.12281906,0 .33993889,-0.00268346,0.00152591,-0.00194930,0.00048733,-0.00040061,-0 .00040727,0.00010482,-0.00004816,-0.00011452,-0.00003771,0.00000029,0. 00013903,0.00012409,0.00001539,-0.00001048,-0.00006528,-0.00000760,-0. 00011495,-0.00009017,-0.00013568,0.00013045,0.00000137,0.00004425,-0.0 0001921,-0.00001261,0.00002343,0.00000366,-0.00000114,0.00000647,0.000 00456,-0.00000554,-0.00001100,-0.00000625,-0.00004668,0.00000045,0.000 02353,-0.00217832,-0.01692752,-0.00732884,0.00082973,0.00156061,0.0004 5408,0.00111589,-0.00073272,0.00015388,-0.00048635,-0.00048280,-0.0000 2381,-0.00033888,0.00018397,-0.00021037,0.00015770,0.00022015,-0.00026 294,-0.00009723,-0.00008851,0.00048098,-0.00024489,0.00000375,-0.00012 509,-0.00000216,-0.00000616,-0.00005659,-0.00005763,0.00007592,-0.0000 6048,-0.00000593,-0.00001494,0.00001961,-0.00122192,0.00066638,0.00063 824,-0.01064155,-0.00929447,-0.01815419,0.01370719,-0.00043128,0.00016 734,-0.00128773,0.00041186,0.00011129,-0.00007724,0.00003857,0.0000444 3,0.00001403,-0.00003432,-0.00001014,0.00000363,0.00004527,0.00000144, 0.00002951,-0.00001403,0.00000481,-0.00006475,-0.00006271,-0.00003899, -0.00008811,-0.00004294,-0.00002930,-0.00001763,-0.00001623,0.00001190 ,-0.00000156,-0.00000166,-0.00000388,0.00000722,0.00000746,0.00000017, -0.00000048,-0.00004166,-0.00002867,0.00000442,0.00213033,-0.00177158, 0.00666772,0.00175025,0.00190405,0.00170558,-0.00031778,-0.00011778,-0 .00037539,0.00011350,-0.00027028,0.00005847,-0.00019369,-0.00003593,-0 .00001165,0.00035370,-0.00017159,-0.00012305,-0.00026086,-0.00029070,0 .00065390,-0.00006000,0.00015301,0.00003506,-0.00001040,-0.00008376,0. 00001684,-0.00001637,0.00001569,0.00004370,-0.00004980,0.00003088,0.00 005049,0.00031419,0.00028876,-0.00013147,-0.02799463,-0.46457084,-0.13 812315,0.02460033,0.46411116,-0.00328069,0.00014660,-0.00840586,0.0005 8648,-0.00196699,-0.00001996,0.00005654,0.00010213,-0.00014863,-0.0000 4140,0.00012697,-0.00001456,0.00002243,-0.00001283,-0.00007883,-0.0000 3819,0.00023021,-0.00011771,-0.00027429,-0.00000656,-0.00009714,0.0000 8320,-0.00016486,-0.00004797,0.00000338,-0.00002147,-0.00004433,0.0000 1114,-0.00003640,0.00000483,-0.00000630,-0.00000868,-0.00001242,-0.000 01390,-0.00007881,0.00001239,-0.00349365,-0.04215216,-0.01811505,0.000 51060,-0.00032570,0.00203212,0.00034010,0.00004905,0.00048594,0.000302 95,0.00068076,-0.00039666,0.00058876,-0.00026396,0.00045069,-0.0004209 9,-0.00067431,0.00033912,-0.00097107,0.00021219,-0.00047672,0.00008500 ,0.00001274,0.00005770,-0.00000057,-0.00012165,0.00010782,0.00001171,- 0.00006698,0.00007482,-0.00011334,-0.00006749,0.00002589,0.00082185,-0 .00026353,-0.00031798,-0.02073393,-0.08561536,-0.06409298,0.02613143,0 .12931246,0.08753884,-0.00705472,-0.00120278,0.00107832,0.00010292,0.0 0032132,-0.00028059,-0.00025097,-0.00042024,-0.00001669,0.00025483,-0. 00015066,0.00016268,0.00005617,0.00006684,-0.00006275,0.00000734,0.000 00930,-0.00008590,-0.00009058,-0.00007387,0.00026605,0.00007386,0.0000 0640,-0.00009363,0.00000401,-0.00000428,-0.00001145,0.00001983,0.00001 931,-0.00002835,0.00000278,0.00001161,0.00002019,0.00025965,0.00013603 ,-0.00018291,-0.29761857,0.03571018,0.01829645,-0.01484601,0.00188740, 0.00158592,0.00037497,-0.00136985,0.00221468,-0.00054601,-0.00006706,- 0.00061341,0.00033867,0.00014738,-0.00004525,0.00031951,-0.00092136,0. 00000589,0.00040605,0.00111471,-0.00196540,0.00054405,0.00020838,0.001 09141,-0.00001579,-0.00002439,0.00005997,0.00004628,0.00010314,0.00013 146,-0.00009500,-0.00016250,0.00017256,0.00027261,0.00016525,-0.000085 56,-0.00840035,0.00047463,-0.01239407,-0.00057985,0.00095504,0.0000292 7,0.32470007,0.03147279,-0.00345343,-0.00242117,-0.00016281,0.00021675 ,0.00163811,0.00028985,0.00026805,-0.00022643,-0.00030980,0.00013313,- 0.00046687,-0.00035483,-0.00009557,0.00019227,0.00025878,0.00000643,0. 00032681,0.00015212,0.00027189,-0.00052118,-0.00003394,-0.00008592,0.0 0013989,0.00000303,-0.00001458,-0.00000398,-0.00002776,-0.00003353,0.0 0002119,-0.00000444,0.00001242,-0.00004402,-0.00025200,-0.00050841,-0. 00007109,0.03685081,-0.05813352,-0.00242300,-0.02678190,0.00059521,0.0 0510800,0.00003486,-0.00202323,0.00377305,-0.00103977,-0.00064984,-0.0 0051628,-0.00025433,0.00018781,-0.00009243,0.00026264,0.00006674,-0.00 023874,-0.00141101,0.00029555,-0.00131060,0.00058923,0.00014768,0.0003 4930,0.00002573,-0.00001353,0.00001629,0.00003166,0.00000636,0.0000305 8,-0.00015013,-0.00039426,0.00016450,0.00003062,0.00018139,-0.00014197 ,-0.00249469,0.00399380,-0.00093371,-0.00100180,-0.00019107,0.00019803 ,-0.03837419,0.06518547,0.01033253,0.00105688,0.00097507,0.00049570,-0 .00000225,0.00048603,0.00004908,0.00013613,-0.00015499,-0.00010278,0.0 0003337,-0.00024833,-0.00016705,-0.00002829,0.00008316,0.00011614,-0.0 0001040,0.00013494,0.00014566,-0.00013972,-0.00016586,-0.00003145,0.00 003771,0.00006504,-0.00000992,0.00001809,0.00000182,-0.00000962,-0.000 00578,0.00000670,-0.00000124,0.00000341,-0.00002070,-0.00008177,-0.000 28529,-0.00001205,0.01899150,-0.00467428,-0.05020797,0.01764462,-0.001 03844,0.00124785,0.00035489,0.00253127,-0.00241466,0.00086567,0.000272 60,0.00088075,-0.00007065,-0.00012538,-0.00003082,-0.00011558,-0.00034 145,-0.00026793,0.00169924,0.00036364,0.00068869,-0.00050623,0.0003177 5,-0.00031687,-0.00000891,0.00003152,-0.00000914,-0.00003778,0.0000359 3,0.00000762,0.00013144,0.00020710,-0.00020029,0.00024938,-0.00029047, -0.00019718,-0.04131088,0.00523797,-0.01559150,-0.00080390,0.00146805, 0.00072595,-0.00906830,-0.00088365,0.06493961,-0.23141507,0.03961516,0 .01648612,-0.02026887,0.00466878,-0.00776017,0.00067410,0.00072097,-0. 00307304,-0.00046194,-0.00030948,0.00043071,0.00015392,-0.00000621,-0. 00012397,0.00039376,-0.00000438,-0.00020611,-0.00144665,-0.00127623,0. 00223203,0.00055048,0.00006834,-0.00054036,0.00000113,0.00011295,-0.00 024450,0.00011158,0.00001013,-0.00012978,-0.00013885,-0.00010953,-0.00 034362,0.00083281,0.00027743,0.00021667,-0.03307843,0.01605371,-0.0020 5713,0.00056587,-0.00280828,0.00306841,-0.00140701,-0.00051785,-0.0022 2002,0.00118807,0.00030381,-0.00070772,0.00070994,-0.00000688,0.000485 91,-0.00048274,-0.00063386,0.00040406,0.00033713,0.00084065,-0.0012048 6,0.00022864,-0.00015123,0.00023489,0.00000662,0.00002744,-0.00002843, 0.00006624,0.00004530,0.00013530,0.00016308,0.00016498,-0.00015207,0.0 0055889,0.00081448,0.00149187,0.00365386,-0.00236838,-0.00202027,0.000 10041,-0.00073507,-0.00068918,0.00069403,0.00404094,0.00203540,0.38000 707,0.02005161,-0.07511843,-0.01165172,-0.00654795,0.00363143,0.000374 36,-0.00001929,0.00023788,-0.00155103,-0.00038876,-0.00008038,-0.00063 431,-0.00047787,-0.00012963,0.00016098,0.00048105,0.00019663,0.0003177 7,-0.00024140,0.00036368,-0.00055562,0.00017217,-0.00045499,0.00029621 ,0.00002172,-0.00003701,-0.00003761,0.00001329,-0.00002842,-0.00003275 ,-0.00004965,-0.00011069,-0.00016671,0.00031227,-0.00001768,0.00005423 ,0.04252925,-0.01078778,-0.00083094,0.00038563,0.00427020,-0.00011435, -0.00112121,-0.00208174,-0.00082795,0.00081803,-0.00014923,-0.00034452 ,0.00005790,-0.00007331,0.00037916,-0.00013053,-0.00022611,0.00016491, -0.00016156,0.00003660,-0.00019261,0.00006534,-0.00004732,-0.00009216, 0.00001899,-0.00007331,0.00008525,0.00000834,-0.00009113,0.00014785,-0 .00009612,-0.00006965,0.00003450,0.00108038,-0.00071238,0.00096731,0.0 0285510,0.00007087,-0.00022075,0.00104234,0.00079769,0.00097781,0.0021 3141,-0.00764072,-0.00366455,-0.03598840,0.13086901,-0.02789464,0.0030 1037,-0.09550577,-0.04305690,0.00706025,-0.00368774,0.00040752,0.00068 049,-0.00691398,-0.00182767,-0.00147169,-0.00022651,-0.00036794,0.0000 9316,-0.00028876,-0.00165712,-0.00070946,0.00112946,0.00127674,0.00090 841,-0.00098640,-0.00223673,0.00043110,-0.00219571,0.00010995,0.000075 97,0.00003933,-0.00014645,0.00005127,-0.00013904,-0.00025359,-0.000133 30,-0.00060996,-0.00033207,0.00033760,0.00008363,0.00668851,-0.0024977 9,-0.00085305,-0.00049107,-0.00030511,0.00018218,-0.00060605,-0.000243 79,-0.00008782,0.00006440,0.00002590,0.00007853,0.00003784,-0.00011903 ,0.00017057,-0.00013244,-0.00006415,0.00015336,-0.00024445,0.00027506, 0.00014543,0.00007871,-0.00015956,-0.00011874,0.00000888,-0.00006049,0 .00001015,0.00002943,-0.00002679,-0.00000318,0.00000244,-0.00002437,-0 .00002264,0.00023789,0.00024725,0.00012394,0.00371573,-0.00453867,0.00 030434,0.00199935,-0.00003042,0.00056227,0.00009781,-0.00194632,0.0004 2545,0.11174039,0.14717171,0.51446103,-0.02135985,-0.01041832,-0.04700 205,-0.00814479,0.00135519,0.00112604,0.00002897,0.00035790,-0.0019187 2,-0.00046596,-0.00037962,-0.00001100,-0.00002796,0.00007495,0.0001685 9,0.00022772,-0.00007194,-0.00008782,-0.00025063,-0.00033200,0.0012215 1,0.00051933,0.00030529,-0.00033468,0.00000992,-0.00002684,0.00003743, 0.00003865,0.00003608,0.00001691,-0.00002347,-0.00004846,-0.00014759,- 0.00004320,0.00009515,-0.00000040,-0.00108470,0.00140123,-0.00403853,0 .00031607,0.00074350,-0.00008950,0.00042054,-0.00020226,0.00075282,-0. 00026851,0.00012085,-0.00013470,0.00002972,-0.00002858,0.00000815,-0.0 0001812,-0.00005208,0.00003860,-0.00042288,-0.00015877,0.00013268,-0.0 0004775,0.00003136,-0.00009020,-0.00001889,-0.00003409,0.00003741,-0.0 0002221,-0.00001222,-0.00002638,-0.00006873,-0.00008232,0.00005494,0.0 0021445,-0.00060439,-0.00019213,-0.00147595,-0.00190124,0.00032648,0.0 0214723,-0.00056544,0.00064430,0.00032897,-0.00080373,0.00006708,-0.06 098374,-0.01149473,-0.06346043,0.09017398,0.00346570,0.00374364,0.0086 6102,0.00228174,-0.00060476,0.00061829,0.00015788,0.00019417,0.0007047 5,0.00021711,0.00007320,-0.00016886,-0.00006413,-0.00003494,0.00013292 ,0.00015146,0.00000752,0.00000911,0.00007540,-0.00016128,0.00023091,0. 00016953,0.00013334,-0.00029168,-0.00001191,0.00003174,0.00004956,0.00 001584,0.00003062,0.00002562,0.00004343,-0.00001468,0.00007228,-0.0000 1989,0.00009686,-0.00009340,0.00433668,0.00000168,0.00443808,-0.000027 44,-0.00074569,-0.00055387,0.00100350,-0.00012839,0.00093081,-0.000653 84,0.00001123,-0.00016368,0.00002233,0.00015876,-0.00023847,0.00004276 ,0.00012676,-0.00009747,0.00008353,0.00004074,-0.00005584,-0.00010132, 0.00005497,-0.00001100,-0.00001715,0.00006577,-0.00005216,-0.00002933, 0.00006479,-0.00010434,0.00004111,0.00004012,0.00002468,-0.00111389,-0 .00139277,0.00000598,-0.00166472,-0.00053696,-0.00028641,-0.00101546,- 0.00046321,-0.00040674,-0.00087319,0.00041324,-0.00058402,-0.03053499, -0.05316112,-0.14105497,0.02346994,0.05198160,-0.00044041,-0.00154458, -0.00650322,-0.00174636,-0.00046030,-0.00004564,0.00023445,0.00018406, -0.00012683,-0.00010065,0.00000723,-0.00000345,-0.00003492,-0.00001420 ,0.00002296,-0.00018231,0.00010481,0.00004410,-0.00010216,0.00006358,0 .00001225,-0.00032981,-0.00025775,-0.00004566,0.00000084,-0.00000689,0 .00002006,-0.00000091,-0.00002769,0.00001301,0.00003091,-0.00001116,-0 .00000602,-0.00006469,-0.00003562,-0.00000633,0.00149298,-0.00098982,0 .00178466,-0.00020707,0.00062007,-0.00088671,-0.00038311,0.00008741,-0 .00066531,0.00028386,-0.00007490,0.00010362,-0.00011857,0.00001346,0.0 0005360,0.00005286,0.00006237,0.00000546,0.00005973,0.00000016,0.00001 329,0.00004759,-0.00000097,0.00001418,0.00001733,-0.00001004,0.0000136 9,0.00000895,-0.00003376,0.00003663,-0.00001306,-0.00001209,-0.0000079 1,0.00037043,0.00062058,0.00069310,0.00167751,-0.00055565,-0.00193757, -0.00058480,0.00015514,-0.00028212,-0.00003937,-0.00059751,-0.00112312 ,-0.11517163,-0.12627771,-0.41444518,0.11282969,0.12904096,0.42294227, -0.11055105,-0.07812025,0.07215765,0.00554378,0.00361997,-0.00446234,0 .00047990,0.00032877,-0.00170233,0.00002605,0.00081024,0.00041764,0.00 014235,0.00014627,-0.00016762,0.00048192,-0.00039766,-0.00028531,-0.00 083823,0.00012553,-0.00139463,0.00008043,0.00026027,-0.00040352,-0.000 02335,-0.00004982,-0.00012189,0.00004272,-0.00012661,-0.00000684,-0.00 000392,-0.00003714,0.00003762,0.00016270,-0.00057818,0.00014774,0.0043 4009,0.00472850,-0.00147687,0.00089376,0.00092008,0.00082885,-0.000141 30,0.00038664,-0.00073454,0.00025796,-0.00013042,0.00010882,-0.0000897 8,0.00006732,-0.00004588,0.00007786,-0.00001536,-0.00004265,-0.0000009 8,-0.00003206,0.00012574,-0.00002732,-0.00002425,0.00003041,0.00000657 ,0.00000484,-0.00001461,0.00000670,-0.00000408,0.00001100,0.00003699,0 .00004091,-0.00002388,0.00012246,0.00016287,0.00025953,0.00001532,-0.0 0054689,-0.00002340,0.00002154,0.00012835,-0.00015164,0.00069124,-0.00 058594,-0.00085227,-0.04131431,-0.01532732,0.01621199,0.00027177,0.000 54932,0.00241270,0.13928811,-0.07909139,-0.14797997,0.09397114,0.00233 500,0.00495650,-0.00646967,-0.00015727,0.00035331,-0.00027695,0.000318 03,0.00008694,0.00035063,0.00029867,0.00012148,-0.00027277,-0.00004617 ,-0.00014993,-0.00045313,-0.00057977,-0.00005531,-0.00057801,0.0000770 4,0.00003979,0.00018014,0.00000402,-0.00007711,-0.00012824,0.00002551, -0.00003560,-0.00003248,-0.00001366,-0.00000593,0.00002009,0.00039387, -0.00009780,0.00024269,-0.01648036,-0.02808305,0.02064093,0.00192268,- 0.00444118,-0.00436680,0.00025095,-0.00005031,0.00065060,-0.00026443,0 .00011978,0.00040408,-0.00010429,-0.00007495,-0.00004664,-0.00001656,0 .00024039,0.00035112,-0.00072301,-0.00012007,0.00034412,0.00013895,-0. 00018531,-0.00012611,-0.00000075,-0.00007245,0.00007315,0.00000927,-0. 00006582,-0.00004004,-0.00007757,-0.00004292,0.00005243,-0.00002829,-0 .00025116,-0.00024992,0.00082829,0.00308419,0.00042923,0.00019779,0.00 043509,0.00020554,0.00017604,0.00125567,0.00032254,0.00768575,0.010617 04,-0.00698264,-0.00077441,-0.00002695,-0.00004918,0.08369607,0.160505 62,0.07317795,0.09444331,-0.14130324,0.01549454,0.01882671,-0.02229511 ,0.00255458,-0.00021190,0.00079417,-0.00025926,-0.00065083,-0.00010698 ,0.00005237,0.00017104,0.00020351,0.00137506,-0.00082418,-0.00073183,- 0.00379916,0.00008463,-0.00330962,0.00001328,0.00036163,0.00032296,-0. 00013460,-0.00012172,-0.00048560,-0.00010656,0.00010323,0.00003343,-0. 00006227,0.00000608,-0.00002692,-0.00117382,0.00033516,0.00031964,-0.0 0375946,-0.00944782,0.00503853,0.00028387,-0.00138364,-0.00135594,-0.0 0018675,-0.00017635,0.00031295,-0.00009024,0.00016335,0.00013114,-0.00 005299,-0.00006069,0.00003430,0.00003448,0.00008986,0.00007224,-0.0002 5335,0.00000998,0.00022878,0.00006913,-0.00007097,-0.00006695,0.000006 65,-0.00003481,0.00001580,0.00000669,-0.00002521,-0.00001538,-0.000021 82,-0.00002833,0.00000966,0.00000643,-0.00012751,-0.00005678,0.0000669 9,0.00046629,0.00137916,0.00005417,0.00010642,0.00025055,-0.00023903,0 .00088094,0.00029275,-0.00228891,-0.00393676,0.00821480,0.00007150,-0. 00078209,0.00031217,-0.08083945,-0.09816582,0.15178780\\-0.00001109,0. 00000638,-0.00000394,-0.00001970,0.00000438,0.00000939,0.00001026,-0.0 0000404,-0.00000294,0.00000454,-0.00000057,-0.00000515,-0.00000457,-0. 00000135,0.00000386,0.00000018,0.00000034,0.00000454,0.00000382,0.0000 0188,-0.00000664,-0.00000035,0.00000126,-0.00000088,-0.00000037,0.0000 0069,0.00000110,0.00000085,-0.00000185,0.00000069,0.00000038,0.0000015 1,0.00000127,-0.00000020,0.00000391,-0.00000045,0.00000931,-0.00000052 ,0.00000180,-0.00001095,-0.00000062,-0.00001086,0.00001322,0.00000498, -0.00000508,-0.00000493,-0.00000140,0.00000829,-0.00000625,-0.00000243 ,-0.00000186,0.00000543,0.00000039,-0.00000155,0.00000435,-0.00000217, 0.00000429,0.00000032,-0.00000166,-0.00000081,0.00000045,0.00000088,0. 00000182,0.00000050,0.00000014,0.00000169,0.00000009,-0.00000149,-0.00 000332,-0.00000426,-0.00000153,0.00000010,-0.00000314,-0.00000200,0.00 000045,-0.00000201,0.00000020,0.,0.00000051,-0.00000342,0.00000418,0.0 0001561,-0.00000413,0.00000025,-0.00000251,-0.00000007,0.00000169,0.00 000052,0.00000232,-0.00000192\\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 10 hours 52 minutes 51.4 seconds. File lengths (MBytes): RWF= 34881 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 18 05:14:52 2018.