Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 624. 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: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66018 2.34343 0.67206 C 0.03304 1.12302 1.28912 C 0.03304 1.12302 -1.28912 C 0.66018 2.34343 -0.67206 H 1.05416 3.13396 1.31619 H 1.05416 3.13396 -1.31619 C -1.40585 1.0276 0.76241 H -1.88243 0.0916 1.15309 H -1.99572 1.89555 1.15131 C -1.40585 1.0276 -0.76241 H -1.88243 0.0916 -1.15309 H -1.99572 1.89555 -1.15131 H 0.04681 1.15023 -2.40676 H 0.04681 1.15023 2.40676 C 0.82617 -0.08781 -0.77436 H 1.8702 -0.05602 -1.18122 C 0.82617 -0.08781 0.77436 H 1.8702 -0.05602 1.18122 C 0.19704 -1.41137 -1.14281 C 0.19704 -1.41137 1.14281 O -0.05339 -1.94942 -2.20854 O -0.05339 -1.94942 2.20854 O -0.13234 -2.1473 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 estimate D2E/DX2 ! ! R2 R(1,4) 1.3441 estimate D2E/DX2 ! ! R3 R(1,5) 1.0932 estimate D2E/DX2 ! ! R4 R(2,7) 1.5352 estimate D2E/DX2 ! ! R5 R(2,14) 1.1181 estimate D2E/DX2 ! ! R6 R(2,17) 1.5363 estimate D2E/DX2 ! ! R7 R(3,4) 1.5045 estimate D2E/DX2 ! ! R8 R(3,10) 1.5352 estimate D2E/DX2 ! ! R9 R(3,13) 1.1181 estimate D2E/DX2 ! ! R10 R(3,15) 1.5363 estimate D2E/DX2 ! ! R11 R(4,6) 1.0932 estimate D2E/DX2 ! ! R12 R(7,8) 1.1206 estimate D2E/DX2 ! ! R13 R(7,9) 1.1192 estimate D2E/DX2 ! ! R14 R(7,10) 1.5248 estimate D2E/DX2 ! ! R15 R(10,11) 1.1206 estimate D2E/DX2 ! ! R16 R(10,12) 1.1192 estimate D2E/DX2 ! ! R17 R(15,16) 1.121 estimate D2E/DX2 ! ! R18 R(15,17) 1.5487 estimate D2E/DX2 ! ! R19 R(15,19) 1.5111 estimate D2E/DX2 ! ! R20 R(17,18) 1.121 estimate D2E/DX2 ! ! R21 R(17,20) 1.5111 estimate D2E/DX2 ! ! R22 R(19,21) 1.2198 estimate D2E/DX2 ! ! R23 R(19,23) 1.3986 estimate D2E/DX2 ! ! R24 R(20,22) 1.2198 estimate D2E/DX2 ! ! R25 R(20,23) 1.3986 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.214 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6801 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.1021 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.4813 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.6513 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.6611 estimate D2E/DX2 ! ! A7 A(7,2,14) 110.8555 estimate D2E/DX2 ! ! A8 A(7,2,17) 108.6587 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.3503 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.4813 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.6513 estimate D2E/DX2 ! ! A12 A(4,3,15) 106.6611 estimate D2E/DX2 ! ! A13 A(10,3,13) 110.8555 estimate D2E/DX2 ! ! A14 A(10,3,15) 108.6587 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.3503 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.214 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.1021 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.6801 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.3233 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.0604 estimate D2E/DX2 ! ! A21 A(2,7,10) 110.0647 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.6054 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.4027 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.3341 estimate D2E/DX2 ! ! A25 A(3,10,7) 110.0647 estimate D2E/DX2 ! ! A26 A(3,10,11) 109.3233 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.0604 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.4027 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.3341 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.6054 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.6868 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.5766 estimate D2E/DX2 ! ! A33 A(3,15,19) 113.1854 estimate D2E/DX2 ! ! A34 A(16,15,17) 111.2819 estimate D2E/DX2 ! ! A35 A(16,15,19) 108.9114 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.1128 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.5766 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.6868 estimate D2E/DX2 ! ! A39 A(2,17,20) 113.1854 estimate D2E/DX2 ! ! A40 A(15,17,18) 111.2819 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.1128 estimate D2E/DX2 ! ! A42 A(18,17,20) 108.9114 estimate D2E/DX2 ! ! A43 A(15,19,21) 133.2241 estimate D2E/DX2 ! ! A44 A(15,19,23) 111.0818 estimate D2E/DX2 ! ! A45 A(21,19,23) 115.6858 estimate D2E/DX2 ! ! A46 A(17,20,22) 133.2241 estimate D2E/DX2 ! ! A47 A(17,20,23) 111.0818 estimate D2E/DX2 ! ! A48 A(22,20,23) 115.6858 estimate D2E/DX2 ! ! A49 A(19,23,20) 109.5928 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.5866 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -179.9898 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 58.7967 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7563 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.6469 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -121.8604 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.2934 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.2934 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 176.4771 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.119 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 55.0527 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -60.0143 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.3896 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.5613 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 61.414 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 178.8179 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -60.0104 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -55.8878 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 66.5496 estimate D2E/DX2 ! ! D22 D(1,2,17,20) -171.5994 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 59.7074 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -177.8551 estimate D2E/DX2 ! ! D25 D(7,2,17,20) -56.0042 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -178.5554 estimate D2E/DX2 ! ! D27 D(14,2,17,18) -56.118 estimate D2E/DX2 ! ! D28 D(14,2,17,20) 65.733 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.5866 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -121.7563 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 179.9898 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.6469 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -58.7967 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 121.8604 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -55.0527 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -176.4771 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.119 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.5613 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 60.0143 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.3896 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 60.0104 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -61.414 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -178.8179 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -66.5496 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 55.8878 estimate D2E/DX2 ! ! D46 D(4,3,15,19) 171.5994 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 177.8551 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -59.7074 estimate D2E/DX2 ! ! D49 D(10,3,15,19) 56.0042 estimate D2E/DX2 ! ! D50 D(13,3,15,16) 56.118 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 178.5554 estimate D2E/DX2 ! ! D52 D(13,3,15,19) -65.733 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 120.778 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.4064 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -120.778 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 118.8156 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.4064 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -118.8156 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -121.4824 estimate D2E/DX2 ! ! D64 D(3,15,17,20) 121.3508 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 121.4824 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -117.1668 estimate D2E/DX2 ! ! D68 D(19,15,17,2) -121.3508 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 117.1668 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 61.3934 estimate D2E/DX2 ! ! D72 D(3,15,19,23) -119.7262 estimate D2E/DX2 ! ! D73 D(16,15,19,21) -60.891 estimate D2E/DX2 ! ! D74 D(16,15,19,23) 117.9895 estimate D2E/DX2 ! ! D75 D(17,15,19,21) -179.6903 estimate D2E/DX2 ! ! D76 D(17,15,19,23) -0.8098 estimate D2E/DX2 ! ! D77 D(2,17,20,22) -61.3934 estimate D2E/DX2 ! ! D78 D(2,17,20,23) 119.7262 estimate D2E/DX2 ! ! D79 D(15,17,20,22) 179.6903 estimate D2E/DX2 ! ! D80 D(15,17,20,23) 0.8098 estimate D2E/DX2 ! ! D81 D(18,17,20,22) 60.891 estimate D2E/DX2 ! ! D82 D(18,17,20,23) -117.9895 estimate D2E/DX2 ! ! D83 D(15,19,23,20) 1.3624 estimate D2E/DX2 ! ! D84 D(21,19,23,20) -179.5428 estimate D2E/DX2 ! ! D85 D(17,20,23,19) -1.3624 estimate D2E/DX2 ! ! D86 D(22,20,23,19) 179.5428 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660176 2.343434 0.672058 2 6 0 0.033037 1.123022 1.289116 3 6 0 0.033037 1.123022 -1.289116 4 6 0 0.660176 2.343434 -0.672058 5 1 0 1.054160 3.133958 1.316193 6 1 0 1.054160 3.133958 -1.316193 7 6 0 -1.405848 1.027600 0.762409 8 1 0 -1.882431 0.091602 1.153085 9 1 0 -1.995718 1.895552 1.151313 10 6 0 -1.405848 1.027600 -0.762409 11 1 0 -1.882431 0.091602 -1.153085 12 1 0 -1.995718 1.895552 -1.151313 13 1 0 0.046810 1.150225 -2.406757 14 1 0 0.046810 1.150225 2.406757 15 6 0 0.826169 -0.087808 -0.774363 16 1 0 1.870196 -0.056024 -1.181219 17 6 0 0.826169 -0.087808 0.774363 18 1 0 1.870196 -0.056024 1.181219 19 6 0 0.197042 -1.411371 -1.142814 20 6 0 0.197042 -1.411371 1.142814 21 8 0 -0.053389 -1.949424 -2.208537 22 8 0 -0.053389 -1.949424 2.208537 23 8 0 -0.132342 -2.147296 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504483 0.000000 3 C 2.393514 2.578232 0.000000 4 C 1.344115 2.393514 1.504483 0.000000 5 H 1.093189 2.255501 3.445895 2.175613 0.000000 6 H 2.175613 3.445895 2.255501 1.093189 2.632387 7 C 2.451130 1.535225 2.507638 2.838585 3.285583 8 H 3.430304 2.179760 3.270657 3.855742 4.231560 9 H 2.735700 2.175233 3.266243 3.252545 3.295844 10 C 2.838585 2.507638 1.535225 2.451130 3.848242 11 H 3.855742 3.270657 2.179760 3.430304 4.896614 12 H 3.252545 3.266243 2.175233 2.735700 4.113878 13 H 3.358432 3.695999 1.118057 2.192976 4.337085 14 H 2.192976 1.118057 3.695999 3.358432 2.477756 15 C 2.833835 2.520538 1.536274 2.439048 3.847360 16 H 3.264381 3.296644 2.185622 2.735104 4.132671 17 C 2.439048 1.536274 2.520538 2.833835 3.274955 18 H 2.735104 2.185622 3.296644 3.264381 3.295469 19 C 4.196047 3.516294 2.543904 3.812435 5.238452 20 C 3.812435 2.543904 3.516294 4.196047 4.628685 21 O 5.218777 4.656283 3.208228 4.615038 6.284199 22 O 4.615038 3.208228 4.656283 5.218777 5.278609 23 O 4.609381 3.519112 3.519112 4.609381 5.570618 6 7 8 9 10 6 H 0.000000 7 C 3.848242 0.000000 8 H 4.896614 1.120648 0.000000 9 H 4.113878 1.119167 1.807505 0.000000 10 C 3.285583 1.524818 2.184569 2.182572 0.000000 11 H 4.231560 2.184569 2.306170 2.928707 1.120648 12 H 3.295844 2.182572 2.928707 2.302627 1.119167 13 H 2.477756 3.488390 4.185108 4.169807 2.197528 14 H 4.337085 2.197528 2.532657 2.510691 3.488390 15 C 3.274955 2.930478 3.329229 3.950315 2.495231 16 H 3.295469 3.960353 4.421876 4.918805 3.475932 17 C 3.847360 2.495231 2.740828 3.469705 2.930478 18 H 4.132671 3.475932 3.755636 4.330685 3.960353 19 C 4.628685 3.485356 3.443006 4.583334 2.943220 20 C 5.238452 2.943220 2.565783 3.967872 3.485356 21 O 5.278609 4.417956 4.337244 5.463065 3.575346 22 O 6.284199 3.575346 2.936862 4.435561 4.417956 23 O 5.570618 3.504718 3.066771 4.598077 3.504718 11 12 13 14 15 11 H 0.000000 12 H 1.807505 0.000000 13 H 2.532657 2.510691 0.000000 14 H 4.185108 4.169807 4.813514 0.000000 15 C 2.740828 3.469705 2.191994 3.501378 0.000000 16 H 3.755636 4.330685 2.506335 4.201589 1.120952 17 C 3.329229 3.950315 3.501378 2.191994 1.548726 18 H 4.421876 4.918805 4.201589 2.506335 2.217048 19 C 2.565783 3.967872 2.860402 4.379931 1.511085 20 C 3.443006 4.583334 4.379931 2.860402 2.413128 21 O 2.936862 4.435561 3.107597 5.560468 2.509202 22 O 4.337244 5.463065 5.560468 3.107597 3.624491 23 O 3.066771 4.598077 4.086346 4.086346 2.399974 16 17 18 19 20 16 H 0.000000 17 C 2.217048 0.000000 18 H 2.362439 1.120952 0.000000 19 C 2.153575 2.413128 3.168208 0.000000 20 C 3.168208 1.511085 2.153575 2.285627 0.000000 21 O 2.887997 3.624491 4.333081 1.219829 3.403494 22 O 4.333081 2.509202 2.887997 3.403494 1.219829 23 O 3.127116 2.399974 3.127116 1.398607 1.398607 21 22 23 21 O 0.000000 22 O 4.417074 0.000000 23 O 2.218789 2.218789 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660176 2.343434 0.672058 2 6 0 0.033037 1.123022 1.289116 3 6 0 0.033037 1.123022 -1.289116 4 6 0 0.660176 2.343434 -0.672058 5 1 0 1.054160 3.133958 1.316193 6 1 0 1.054160 3.133958 -1.316193 7 6 0 -1.405848 1.027600 0.762409 8 1 0 -1.882431 0.091602 1.153085 9 1 0 -1.995718 1.895552 1.151313 10 6 0 -1.405848 1.027600 -0.762409 11 1 0 -1.882431 0.091602 -1.153085 12 1 0 -1.995718 1.895552 -1.151313 13 1 0 0.046810 1.150225 -2.406757 14 1 0 0.046810 1.150225 2.406757 15 6 0 0.826169 -0.087808 -0.774363 16 1 0 1.870196 -0.056024 -1.181219 17 6 0 0.826169 -0.087808 0.774363 18 1 0 1.870196 -0.056024 1.181219 19 6 0 0.197042 -1.411371 -1.142814 20 6 0 0.197042 -1.411371 1.142814 21 8 0 -0.053389 -1.949424 -2.208537 22 8 0 -0.053389 -1.949424 2.208537 23 8 0 -0.132342 -2.147296 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964385 0.9030191 0.6743905 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.1552304995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.74D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.744535069 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0094 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21693 -19.15691 -19.15691 -10.33615 -10.33613 Alpha occ. eigenvalues -- -10.23782 -10.23763 -10.22250 -10.22248 -10.20600 Alpha occ. eigenvalues -- -10.20522 -10.20518 -10.20500 -1.13384 -1.05868 Alpha occ. eigenvalues -- -1.01635 -0.90679 -0.80271 -0.79089 -0.76405 Alpha occ. eigenvalues -- -0.68806 -0.63808 -0.63177 -0.60981 -0.57295 Alpha occ. eigenvalues -- -0.54528 -0.51494 -0.51243 -0.47974 -0.46465 Alpha occ. eigenvalues -- -0.45871 -0.43922 -0.43654 -0.42798 -0.42146 Alpha occ. eigenvalues -- -0.41125 -0.40839 -0.40709 -0.38072 -0.37291 Alpha occ. eigenvalues -- -0.33513 -0.33055 -0.32344 -0.32007 -0.30435 Alpha occ. eigenvalues -- -0.27169 -0.26758 Alpha virt. eigenvalues -- -0.03526 -0.01717 -0.00378 0.05908 0.08514 Alpha virt. eigenvalues -- 0.10168 0.11284 0.11482 0.13475 0.14257 Alpha virt. eigenvalues -- 0.15423 0.16267 0.16792 0.17932 0.17981 Alpha virt. eigenvalues -- 0.18858 0.20309 0.21075 0.22810 0.25114 Alpha virt. eigenvalues -- 0.25548 0.27109 0.32985 0.33617 0.33796 Alpha virt. eigenvalues -- 0.36547 0.39422 0.42185 0.45553 0.47270 Alpha virt. eigenvalues -- 0.49077 0.51935 0.54079 0.55869 0.57503 Alpha virt. eigenvalues -- 0.58150 0.58698 0.60551 0.61434 0.61770 Alpha virt. eigenvalues -- 0.62572 0.62580 0.62962 0.66052 0.67470 Alpha virt. eigenvalues -- 0.69863 0.69882 0.70415 0.74546 0.75870 Alpha virt. eigenvalues -- 0.77294 0.78844 0.80940 0.80966 0.81895 Alpha virt. eigenvalues -- 0.81929 0.83102 0.83742 0.84176 0.84306 Alpha virt. eigenvalues -- 0.85373 0.86436 0.88175 0.88957 0.92848 Alpha virt. eigenvalues -- 0.93625 0.97707 0.97862 1.00499 1.00613 Alpha virt. eigenvalues -- 1.03331 1.06029 1.06404 1.07257 1.11800 Alpha virt. eigenvalues -- 1.12806 1.17398 1.19812 1.21123 1.25613 Alpha virt. eigenvalues -- 1.27796 1.34441 1.34747 1.38755 1.39821 Alpha virt. eigenvalues -- 1.44866 1.48140 1.52592 1.57625 1.60170 Alpha virt. eigenvalues -- 1.61214 1.62295 1.66119 1.68170 1.68933 Alpha virt. eigenvalues -- 1.69855 1.72498 1.73524 1.74102 1.75999 Alpha virt. eigenvalues -- 1.77162 1.79069 1.79886 1.83761 1.84117 Alpha virt. eigenvalues -- 1.85594 1.87006 1.89678 1.90124 1.90842 Alpha virt. eigenvalues -- 1.94164 1.97151 1.98113 1.98595 1.99951 Alpha virt. eigenvalues -- 2.02663 2.02857 2.04314 2.08887 2.09209 Alpha virt. eigenvalues -- 2.14482 2.18675 2.22658 2.23020 2.25825 Alpha virt. eigenvalues -- 2.28146 2.31222 2.33376 2.34699 2.37571 Alpha virt. eigenvalues -- 2.39446 2.42108 2.43116 2.43176 2.47140 Alpha virt. eigenvalues -- 2.53215 2.59166 2.59177 2.60953 2.64751 Alpha virt. eigenvalues -- 2.64929 2.70561 2.70725 2.72922 2.75523 Alpha virt. eigenvalues -- 2.75706 2.76080 2.81401 2.84193 2.88246 Alpha virt. eigenvalues -- 2.95732 2.98710 3.01858 3.12365 3.20266 Alpha virt. eigenvalues -- 4.04163 4.11349 4.13270 4.19988 4.23661 Alpha virt. eigenvalues -- 4.33104 4.40773 4.43147 4.52635 4.60304 Alpha virt. eigenvalues -- 4.65989 4.88879 5.00546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949010 0.382455 -0.046081 0.662449 0.368954 -0.043275 2 C 0.382455 4.937089 0.001176 -0.046081 -0.046111 0.005162 3 C -0.046081 0.001176 4.937089 0.382455 0.005162 -0.046111 4 C 0.662449 -0.046081 0.382455 4.949010 -0.043275 0.368954 5 H 0.368954 -0.046111 0.005162 -0.043275 0.576283 -0.005625 6 H -0.043275 0.005162 -0.046111 0.368954 -0.005625 0.576283 7 C -0.038565 0.372655 -0.043497 -0.033154 0.003781 -0.000170 8 H 0.004909 -0.033362 0.001477 0.000995 -0.000182 0.000018 9 H -0.004044 -0.030919 0.001750 0.001980 0.000580 -0.000014 10 C -0.033154 -0.043497 0.372655 -0.038565 -0.000170 0.003781 11 H 0.000995 0.001477 -0.033362 0.004909 0.000018 -0.000182 12 H 0.001980 0.001750 -0.030919 -0.004044 -0.000014 0.000580 13 H 0.006064 -0.000182 0.371841 -0.032572 -0.000111 -0.005845 14 H -0.032572 0.371841 -0.000182 0.006064 -0.005845 -0.000111 15 C -0.028786 -0.038520 0.340326 -0.040437 0.000040 0.003307 16 H 0.000418 0.002375 -0.024965 -0.003796 -0.000016 0.000782 17 C -0.040437 0.340326 -0.038520 -0.028786 0.003307 0.000040 18 H -0.003796 -0.024965 0.002375 0.000418 0.000782 -0.000016 19 C 0.001039 -0.000171 -0.025469 0.004403 0.000012 -0.000135 20 C 0.004403 -0.025469 -0.000171 0.001039 -0.000135 0.000012 21 O -0.000006 -0.000006 0.002225 0.000049 0.000000 0.000001 22 O 0.000049 0.002225 -0.000006 -0.000006 0.000001 0.000000 23 O -0.000126 0.000224 0.000224 -0.000126 0.000000 0.000000 7 8 9 10 11 12 1 C -0.038565 0.004909 -0.004044 -0.033154 0.000995 0.001980 2 C 0.372655 -0.033362 -0.030919 -0.043497 0.001477 0.001750 3 C -0.043497 0.001477 0.001750 0.372655 -0.033362 -0.030919 4 C -0.033154 0.000995 0.001980 -0.038565 0.004909 -0.004044 5 H 0.003781 -0.000182 0.000580 -0.000170 0.000018 -0.000014 6 H -0.000170 0.000018 -0.000014 0.003781 -0.000182 0.000580 7 C 5.125353 0.363883 0.370456 0.340344 -0.035455 -0.031471 8 H 0.363883 0.566577 -0.028520 -0.035455 -0.008395 0.003916 9 H 0.370456 -0.028520 0.572578 -0.031471 0.003916 -0.011416 10 C 0.340344 -0.035455 -0.031471 5.125353 0.363883 0.370456 11 H -0.035455 -0.008395 0.003916 0.363883 0.566577 -0.028520 12 H -0.031471 0.003916 -0.011416 0.370456 -0.028520 0.572578 13 H 0.005354 -0.000141 -0.000146 -0.036946 -0.001619 -0.003094 14 H -0.036946 -0.001619 -0.003094 0.005354 -0.000141 -0.000146 15 C -0.024722 0.002016 0.000089 -0.040088 -0.011976 0.005752 16 H 0.000044 -0.000015 0.000012 0.005124 0.000086 -0.000150 17 C -0.040088 -0.011976 0.005752 -0.024722 0.002016 0.000089 18 H 0.005124 0.000086 -0.000150 0.000044 -0.000015 0.000012 19 C 0.001890 -0.000666 -0.000041 -0.009160 0.011701 0.000158 20 C -0.009160 0.011701 0.000158 0.001890 -0.000666 -0.000041 21 O 0.000044 -0.000002 -0.000001 -0.002800 0.001734 -0.000004 22 O -0.002800 0.001734 -0.000004 0.000044 -0.000002 -0.000001 23 O 0.000937 -0.000655 0.000015 0.000937 -0.000655 0.000015 13 14 15 16 17 18 1 C 0.006064 -0.032572 -0.028786 0.000418 -0.040437 -0.003796 2 C -0.000182 0.371841 -0.038520 0.002375 0.340326 -0.024965 3 C 0.371841 -0.000182 0.340326 -0.024965 -0.038520 0.002375 4 C -0.032572 0.006064 -0.040437 -0.003796 -0.028786 0.000418 5 H -0.000111 -0.005845 0.000040 -0.000016 0.003307 0.000782 6 H -0.005845 -0.000111 0.003307 0.000782 0.000040 -0.000016 7 C 0.005354 -0.036946 -0.024722 0.000044 -0.040088 0.005124 8 H -0.000141 -0.001619 0.002016 -0.000015 -0.011976 0.000086 9 H -0.000146 -0.003094 0.000089 0.000012 0.005752 -0.000150 10 C -0.036946 0.005354 -0.040088 0.005124 -0.024722 0.000044 11 H -0.001619 -0.000141 -0.011976 0.000086 0.002016 -0.000015 12 H -0.003094 -0.000146 0.005752 -0.000150 0.000089 0.000012 13 H 0.582607 0.000004 -0.040773 -0.003464 0.005608 -0.000125 14 H 0.000004 0.582607 0.005608 -0.000125 -0.040773 -0.003464 15 C -0.040773 0.005608 5.437772 0.357347 0.247300 -0.029674 16 H -0.003464 -0.000125 0.357347 0.537513 -0.029674 -0.006969 17 C 0.005608 -0.040773 0.247300 -0.029674 5.437772 0.357347 18 H -0.000125 -0.003464 -0.029674 -0.006969 0.357347 0.537513 19 C -0.002005 -0.000078 0.256322 -0.028575 -0.037348 0.003585 20 C -0.000078 -0.002005 -0.037348 0.003585 0.256322 -0.028575 21 O 0.002950 0.000001 -0.066573 -0.000962 0.002657 -0.000027 22 O 0.000001 0.002950 0.002657 -0.000027 -0.066573 -0.000962 23 O 0.000082 0.000082 -0.085171 0.001613 -0.085171 0.001613 19 20 21 22 23 1 C 0.001039 0.004403 -0.000006 0.000049 -0.000126 2 C -0.000171 -0.025469 -0.000006 0.002225 0.000224 3 C -0.025469 -0.000171 0.002225 -0.000006 0.000224 4 C 0.004403 0.001039 0.000049 -0.000006 -0.000126 5 H 0.000012 -0.000135 0.000000 0.000001 0.000000 6 H -0.000135 0.000012 0.000001 0.000000 0.000000 7 C 0.001890 -0.009160 0.000044 -0.002800 0.000937 8 H -0.000666 0.011701 -0.000002 0.001734 -0.000655 9 H -0.000041 0.000158 -0.000001 -0.000004 0.000015 10 C -0.009160 0.001890 -0.002800 0.000044 0.000937 11 H 0.011701 -0.000666 0.001734 -0.000002 -0.000655 12 H 0.000158 -0.000041 -0.000004 -0.000001 0.000015 13 H -0.002005 -0.000078 0.002950 0.000001 0.000082 14 H -0.000078 -0.002005 0.000001 0.002950 0.000082 15 C 0.256322 -0.037348 -0.066573 0.002657 -0.085171 16 H -0.028575 0.003585 -0.000962 -0.000027 0.001613 17 C -0.037348 0.256322 0.002657 -0.066573 -0.085171 18 H 0.003585 -0.028575 -0.000027 -0.000962 0.001613 19 C 4.427448 -0.015623 0.590348 0.000521 0.210537 20 C -0.015623 4.427448 0.000521 0.590348 0.210537 21 O 0.590348 0.000521 7.999149 -0.000046 -0.079790 22 O 0.000521 0.590348 -0.000046 7.999149 -0.079790 23 O 0.210537 0.210537 -0.079790 -0.079790 8.331438 Mulliken charges: 1 1 C -0.111881 2 C -0.129472 3 C -0.129472 4 C -0.111881 5 H 0.142562 6 H 0.142562 7 C -0.293840 8 H 0.163675 9 H 0.152532 10 C -0.293840 11 H 0.163675 12 H 0.152532 13 H 0.152591 14 H 0.152591 15 C -0.214469 16 H 0.189842 17 C -0.214469 18 H 0.189842 19 C 0.611308 20 C 0.611308 21 O -0.449464 22 O -0.449464 23 O -0.426770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030681 2 C 0.023120 3 C 0.023120 4 C 0.030681 7 C 0.022367 10 C 0.022367 15 C -0.024627 17 C -0.024627 19 C 0.611308 20 C 0.611308 21 O -0.449464 22 O -0.449464 23 O -0.426770 Electronic spatial extent (au): = 1829.8322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5449 Y= 5.1641 Z= 0.0000 Tot= 5.3902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1212 YY= -82.6775 ZZ= -82.7431 XY= -2.0139 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3927 YY= -4.1635 ZZ= -4.2292 XY= -2.0139 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2739 YYY= 12.2948 ZZZ= 0.0000 XYY= 6.8359 XXY= -8.8549 XXZ= 0.0000 XZZ= 4.0006 YZZ= 27.1707 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.6159 YYYY= -1221.9933 ZZZZ= -830.6715 XXXY= -5.6071 XXXZ= 0.0000 YYYX= 4.4963 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -249.7249 XXZZ= -181.2493 YYZZ= -363.0261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2651 N-N= 8.341552304995D+02 E-N=-3.095371995208D+03 KE= 6.070361388684D+02 Symmetry A' KE= 3.419671796962D+02 Symmetry A" KE= 2.650689591722D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004880767 0.008682143 -0.002989173 2 6 0.000596241 0.005781570 0.021985541 3 6 0.000596241 0.005781570 -0.021985541 4 6 0.004880767 0.008682143 0.002989173 5 1 -0.000789632 -0.001162757 -0.005888424 6 1 -0.000789632 -0.001162757 0.005888424 7 6 -0.022071084 -0.001986260 0.020326043 8 1 0.003907374 0.014117628 -0.002677049 9 1 0.007269967 -0.013415803 -0.002877827 10 6 -0.022071084 -0.001986260 -0.020326043 11 1 0.003907374 0.014117628 0.002677049 12 1 0.007269967 -0.013415803 0.002877827 13 1 0.000207279 -0.001192097 0.014953938 14 1 0.000207279 -0.001192097 -0.014953938 15 6 0.018565814 -0.005831869 -0.002803534 16 1 -0.015397322 -0.002098945 0.003877329 17 6 0.018565814 -0.005831869 0.002803534 18 1 -0.015397322 -0.002098945 -0.003877329 19 6 -0.014390202 -0.046467455 -0.027283572 20 6 -0.014390202 -0.046467455 0.027283572 21 8 0.012222944 0.029865330 0.018311134 22 8 0.012222944 0.029865330 -0.018311134 23 8 0.009995705 0.027417029 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046467455 RMS 0.015046126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031680311 RMS 0.006795661 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00424 0.00622 0.00774 0.00819 0.01217 Eigenvalues --- 0.01286 0.01720 0.01967 0.02000 0.02835 Eigenvalues --- 0.03138 0.03572 0.04198 0.04475 0.04479 Eigenvalues --- 0.05015 0.05053 0.05197 0.05222 0.05544 Eigenvalues --- 0.05655 0.06369 0.07617 0.07886 0.07888 Eigenvalues --- 0.07906 0.08327 0.08757 0.09360 0.10610 Eigenvalues --- 0.12118 0.15796 0.15999 0.16004 0.19145 Eigenvalues --- 0.21592 0.24501 0.24706 0.24996 0.24997 Eigenvalues --- 0.26734 0.26768 0.28622 0.28789 0.29166 Eigenvalues --- 0.29851 0.31086 0.31259 0.31467 0.31467 Eigenvalues --- 0.31498 0.31498 0.31648 0.31648 0.31762 Eigenvalues --- 0.31762 0.34447 0.34447 0.42283 0.44542 Eigenvalues --- 0.50571 0.95459 0.95459 RFO step: Lambda=-2.10179919D-02 EMin= 4.24024162D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02800731 RMS(Int)= 0.00097927 Iteration 2 RMS(Cart)= 0.00095643 RMS(Int)= 0.00032846 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00032846 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84306 0.00891 0.00000 0.02526 0.02524 2.86830 R2 2.54001 -0.00618 0.00000 -0.01191 -0.01197 2.52804 R3 2.06583 -0.00459 0.00000 -0.01257 -0.01257 2.05326 R4 2.90115 0.01039 0.00000 0.03516 0.03523 2.93638 R5 2.11282 -0.01497 0.00000 -0.04422 -0.04422 2.06860 R6 2.90314 0.01298 0.00000 0.04112 0.04107 2.94421 R7 2.84306 0.00891 0.00000 0.02526 0.02524 2.86830 R8 2.90115 0.01039 0.00000 0.03516 0.03523 2.93638 R9 2.11282 -0.01497 0.00000 -0.04422 -0.04422 2.06860 R10 2.90314 0.01298 0.00000 0.04112 0.04107 2.94421 R11 2.06583 -0.00459 0.00000 -0.01257 -0.01257 2.05326 R12 2.11772 -0.01439 0.00000 -0.04282 -0.04282 2.07490 R13 2.11492 -0.01524 0.00000 -0.04514 -0.04514 2.06978 R14 2.88149 0.01507 0.00000 0.05187 0.05206 2.93355 R15 2.11772 -0.01439 0.00000 -0.04282 -0.04282 2.07490 R16 2.11492 -0.01524 0.00000 -0.04514 -0.04514 2.06978 R17 2.11829 -0.01581 0.00000 -0.04709 -0.04709 2.07120 R18 2.92667 0.00259 0.00000 0.00320 0.00303 2.92970 R19 2.85554 0.00126 0.00000 0.00316 0.00315 2.85868 R20 2.11829 -0.01581 0.00000 -0.04709 -0.04709 2.07120 R21 2.85554 0.00126 0.00000 0.00316 0.00315 2.85868 R22 2.30514 -0.03168 0.00000 -0.03247 -0.03247 2.27267 R23 2.64298 -0.00075 0.00000 -0.00008 -0.00005 2.64293 R24 2.30514 -0.03168 0.00000 -0.03247 -0.03247 2.27267 R25 2.64298 -0.00075 0.00000 -0.00008 -0.00005 2.64293 A1 1.99341 0.00139 0.00000 0.00165 0.00162 1.99503 A2 2.08881 0.00337 0.00000 0.02163 0.02164 2.11045 A3 2.20090 -0.00475 0.00000 -0.02327 -0.02325 2.17764 A4 1.87590 0.00048 0.00000 0.00375 0.00370 1.87960 A5 1.96614 0.00052 0.00000 -0.00054 -0.00057 1.96556 A6 1.86159 -0.00087 0.00000 0.00091 0.00093 1.86251 A7 1.93479 -0.00135 0.00000 -0.00318 -0.00308 1.93171 A8 1.89645 0.00225 0.00000 0.00783 0.00772 1.90417 A9 1.92598 -0.00089 0.00000 -0.00798 -0.00796 1.91802 A10 1.87590 0.00048 0.00000 0.00375 0.00370 1.87960 A11 1.96614 0.00052 0.00000 -0.00054 -0.00057 1.96556 A12 1.86159 -0.00087 0.00000 0.00091 0.00093 1.86251 A13 1.93479 -0.00135 0.00000 -0.00318 -0.00308 1.93171 A14 1.89645 0.00225 0.00000 0.00783 0.00772 1.90417 A15 1.92598 -0.00089 0.00000 -0.00798 -0.00796 1.91802 A16 1.99341 0.00139 0.00000 0.00165 0.00162 1.99503 A17 2.20090 -0.00475 0.00000 -0.02327 -0.02325 2.17764 A18 2.08881 0.00337 0.00000 0.02163 0.02164 2.11045 A19 1.90805 0.00116 0.00000 0.00850 0.00850 1.91655 A20 1.90346 -0.00005 0.00000 -0.00471 -0.00468 1.89878 A21 1.92099 -0.00254 0.00000 -0.01076 -0.01068 1.91031 A22 1.87807 -0.00219 0.00000 -0.02264 -0.02267 1.85540 A23 1.92689 0.00195 0.00000 0.01564 0.01561 1.94251 A24 1.92569 0.00168 0.00000 0.01362 0.01356 1.93926 A25 1.92099 -0.00254 0.00000 -0.01076 -0.01068 1.91031 A26 1.90805 0.00116 0.00000 0.00850 0.00850 1.91655 A27 1.90346 -0.00005 0.00000 -0.00471 -0.00468 1.89878 A28 1.92689 0.00195 0.00000 0.01564 0.01561 1.94251 A29 1.92569 0.00168 0.00000 0.01362 0.01356 1.93926 A30 1.87807 -0.00219 0.00000 -0.02264 -0.02267 1.85540 A31 1.91440 -0.00016 0.00000 -0.00498 -0.00490 1.90950 A32 1.91247 -0.00054 0.00000 -0.00245 -0.00240 1.91007 A33 1.97546 0.00037 0.00000 0.01051 0.01054 1.98600 A34 1.94223 0.00004 0.00000 0.00811 0.00799 1.95023 A35 1.90086 -0.00196 0.00000 -0.02115 -0.02119 1.87968 A36 1.81711 0.00234 0.00000 0.01095 0.01085 1.82797 A37 1.91247 -0.00054 0.00000 -0.00245 -0.00240 1.91007 A38 1.91440 -0.00016 0.00000 -0.00498 -0.00490 1.90950 A39 1.97546 0.00037 0.00000 0.01051 0.01054 1.98600 A40 1.94223 0.00004 0.00000 0.00811 0.00799 1.95023 A41 1.81711 0.00234 0.00000 0.01095 0.01085 1.82797 A42 1.90086 -0.00196 0.00000 -0.02115 -0.02119 1.87968 A43 2.32520 -0.01814 0.00000 -0.06546 -0.06570 2.25950 A44 1.93874 -0.00804 0.00000 -0.03208 -0.03229 1.90646 A45 2.01910 0.02619 0.00000 0.09818 0.09787 2.11697 A46 2.32520 -0.01814 0.00000 -0.06546 -0.06570 2.25950 A47 1.93874 -0.00804 0.00000 -0.03208 -0.03229 1.90646 A48 2.01910 0.02619 0.00000 0.09818 0.09787 2.11697 A49 1.91275 0.01141 0.00000 0.04302 0.04316 1.95591 D1 -1.00508 -0.00198 0.00000 -0.00993 -0.00989 -1.01496 D2 -3.14141 -0.00095 0.00000 -0.00819 -0.00821 3.13356 D3 1.02620 0.00042 0.00000 0.00142 0.00137 1.02756 D4 2.12505 -0.00149 0.00000 -0.00944 -0.00938 2.11567 D5 -0.01129 -0.00045 0.00000 -0.00770 -0.00771 -0.01900 D6 -2.12687 0.00092 0.00000 0.00191 0.00187 -2.12499 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12926 0.00060 0.00000 0.00089 0.00088 3.13014 D9 -3.12926 -0.00060 0.00000 -0.00089 -0.00088 -3.13014 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08011 0.00113 0.00000 0.02035 0.02037 3.10047 D12 -1.15399 -0.00088 0.00000 -0.00475 -0.00475 -1.15875 D13 0.96085 -0.00042 0.00000 0.00234 0.00236 0.96321 D14 -1.04745 0.00124 0.00000 0.02017 0.02017 -1.02728 D15 1.00164 -0.00077 0.00000 -0.00493 -0.00495 0.99669 D16 3.11648 -0.00031 0.00000 0.00216 0.00216 3.11864 D17 1.07188 0.00076 0.00000 0.01338 0.01338 1.08525 D18 3.12096 -0.00125 0.00000 -0.01172 -0.01174 3.10922 D19 -1.04738 -0.00079 0.00000 -0.00463 -0.00463 -1.05201 D20 -0.97543 0.00083 0.00000 0.00111 0.00111 -0.97432 D21 1.16151 0.00043 0.00000 0.00638 0.00632 1.16783 D22 -2.99497 -0.00195 0.00000 -0.01723 -0.01728 -3.01226 D23 1.04209 0.00205 0.00000 0.00981 0.00977 1.05186 D24 -3.10416 0.00165 0.00000 0.01508 0.01498 -3.08918 D25 -0.97746 -0.00073 0.00000 -0.00854 -0.00862 -0.98608 D26 -3.11638 0.00127 0.00000 0.00593 0.00592 -3.11046 D27 -0.97944 0.00087 0.00000 0.01120 0.01112 -0.96832 D28 1.14726 -0.00151 0.00000 -0.01242 -0.01247 1.13478 D29 1.00508 0.00198 0.00000 0.00993 0.00989 1.01496 D30 -2.12505 0.00149 0.00000 0.00944 0.00938 -2.11567 D31 3.14141 0.00095 0.00000 0.00819 0.00821 -3.13356 D32 0.01129 0.00045 0.00000 0.00770 0.00771 0.01900 D33 -1.02620 -0.00042 0.00000 -0.00142 -0.00137 -1.02756 D34 2.12687 -0.00092 0.00000 -0.00191 -0.00187 2.12499 D35 -0.96085 0.00042 0.00000 -0.00234 -0.00236 -0.96321 D36 -3.08011 -0.00113 0.00000 -0.02035 -0.02037 -3.10047 D37 1.15399 0.00088 0.00000 0.00475 0.00475 1.15875 D38 -3.11648 0.00031 0.00000 -0.00216 -0.00216 -3.11864 D39 1.04745 -0.00124 0.00000 -0.02017 -0.02017 1.02728 D40 -1.00164 0.00077 0.00000 0.00493 0.00495 -0.99669 D41 1.04738 0.00079 0.00000 0.00463 0.00463 1.05201 D42 -1.07188 -0.00076 0.00000 -0.01338 -0.01338 -1.08525 D43 -3.12096 0.00125 0.00000 0.01172 0.01174 -3.10922 D44 -1.16151 -0.00043 0.00000 -0.00638 -0.00632 -1.16783 D45 0.97543 -0.00083 0.00000 -0.00111 -0.00111 0.97432 D46 2.99497 0.00195 0.00000 0.01723 0.01728 3.01226 D47 3.10416 -0.00165 0.00000 -0.01508 -0.01498 3.08918 D48 -1.04209 -0.00205 0.00000 -0.00981 -0.00977 -1.05186 D49 0.97746 0.00073 0.00000 0.00854 0.00862 0.98608 D50 0.97944 -0.00087 0.00000 -0.01120 -0.01112 0.96832 D51 3.11638 -0.00127 0.00000 -0.00593 -0.00592 3.11046 D52 -1.14726 0.00151 0.00000 0.01242 0.01247 -1.13478 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10797 0.00106 0.00000 0.01372 0.01372 2.12170 D55 -2.10149 0.00062 0.00000 0.00407 0.00411 -2.09738 D56 -2.10797 -0.00106 0.00000 -0.01372 -0.01372 -2.12170 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07372 -0.00044 0.00000 -0.00965 -0.00962 2.06411 D59 2.10149 -0.00062 0.00000 -0.00407 -0.00411 2.09738 D60 -2.07372 0.00044 0.00000 0.00965 0.00962 -2.06411 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12027 0.00053 0.00000 0.00260 0.00256 -2.11771 D64 2.11797 0.00149 0.00000 0.01737 0.01747 2.13544 D65 2.12027 -0.00053 0.00000 -0.00260 -0.00256 2.11771 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.04495 0.00095 0.00000 0.01477 0.01491 -2.03003 D68 -2.11797 -0.00149 0.00000 -0.01737 -0.01747 -2.13544 D69 2.04495 -0.00095 0.00000 -0.01477 -0.01491 2.03003 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.07152 -0.00171 0.00000 -0.03662 -0.03599 1.03553 D72 -2.08962 -0.00039 0.00000 0.00799 0.00791 -2.08171 D73 -1.06275 -0.00034 0.00000 -0.02205 -0.02150 -1.08424 D74 2.05930 0.00098 0.00000 0.02257 0.02240 2.08170 D75 -3.13619 -0.00070 0.00000 -0.02719 -0.02628 3.12072 D76 -0.01413 0.00063 0.00000 0.01742 0.01761 0.00348 D77 -1.07152 0.00171 0.00000 0.03662 0.03599 -1.03553 D78 2.08962 0.00039 0.00000 -0.00799 -0.00791 2.08171 D79 3.13619 0.00070 0.00000 0.02719 0.02628 -3.12072 D80 0.01413 -0.00063 0.00000 -0.01742 -0.01761 -0.00348 D81 1.06275 0.00034 0.00000 0.02205 0.02150 1.08424 D82 -2.05930 -0.00098 0.00000 -0.02257 -0.02240 -2.08170 D83 0.02378 -0.00087 0.00000 -0.02865 -0.02980 -0.00602 D84 -3.13361 -0.00027 0.00000 0.00570 0.00801 -3.12561 D85 -0.02378 0.00087 0.00000 0.02865 0.02980 0.00602 D86 3.13361 0.00027 0.00000 -0.00570 -0.00801 3.12561 Item Value Threshold Converged? Maximum Force 0.031680 0.000450 NO RMS Force 0.006796 0.000300 NO Maximum Displacement 0.108756 0.001800 NO RMS Displacement 0.027640 0.001200 NO Predicted change in Energy=-1.136450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665447 2.346970 0.668892 2 6 0 0.028325 1.119139 1.293669 3 6 0 0.028325 1.119139 -1.293669 4 6 0 0.665447 2.346970 -0.668892 5 1 0 1.067437 3.143853 1.288522 6 1 0 1.067437 3.143853 -1.288522 7 6 0 -1.434183 1.030920 0.776183 8 1 0 -1.916227 0.128603 1.174982 9 1 0 -1.999959 1.881745 1.170680 10 6 0 -1.434183 1.030920 -0.776183 11 1 0 -1.916227 0.128603 -1.174982 12 1 0 -1.999959 1.881745 -1.170680 13 1 0 0.050379 1.144016 -2.387820 14 1 0 0.050379 1.144016 2.387820 15 6 0 0.827826 -0.113475 -0.775165 16 1 0 1.845491 -0.084468 -1.181127 17 6 0 0.827826 -0.113475 0.775165 18 1 0 1.845491 -0.084468 1.181127 19 6 0 0.216956 -1.442840 -1.159923 20 6 0 0.216956 -1.442840 1.159923 21 8 0 -0.010716 -1.891873 -2.252118 22 8 0 -0.010716 -1.891873 2.252118 23 8 0 -0.113485 -2.150946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517841 0.000000 3 C 2.401070 2.587338 0.000000 4 C 1.337783 2.401070 1.517841 0.000000 5 H 1.086536 2.275796 3.441937 2.151298 0.000000 6 H 2.151298 3.441937 2.275796 1.086536 2.577043 7 C 2.480312 1.553867 2.535941 2.868567 3.314375 8 H 3.441267 2.185527 3.294948 3.871184 4.243451 9 H 2.751838 2.170398 3.281541 3.271826 3.318994 10 C 2.868567 2.535941 1.553867 2.480312 3.871123 11 H 3.871184 3.294948 2.185527 3.441267 4.905388 12 H 3.271826 3.281541 2.170398 2.751838 4.129105 13 H 3.341989 3.681639 1.094656 2.186349 4.306883 14 H 2.186349 1.094656 3.681639 3.341989 2.498442 15 C 2.857526 2.537442 1.558007 2.468086 3.863470 16 H 3.275204 3.297784 2.182528 2.750778 4.138428 17 C 2.468086 1.558007 2.537442 2.857526 3.306226 18 H 2.750778 2.182528 3.297784 3.275204 3.322493 19 C 4.231828 3.552384 2.572393 3.847716 5.268392 20 C 3.847716 2.572393 3.552384 4.231828 4.666648 21 O 5.192041 4.651917 3.160118 4.575106 6.249567 22 O 4.575106 3.160118 4.651917 5.192041 5.239224 23 O 4.613611 3.519538 3.519538 4.613611 5.575820 6 7 8 9 10 6 H 0.000000 7 C 3.871123 0.000000 8 H 4.905388 1.097990 0.000000 9 H 4.129105 1.095278 1.755146 0.000000 10 C 3.314375 1.552366 2.203086 2.198700 0.000000 11 H 4.243451 2.203086 2.349964 2.929615 1.097990 12 H 3.318994 2.198700 2.929615 2.341359 1.095278 13 H 2.498442 3.496802 4.194301 4.172654 2.194102 14 H 4.306883 2.194102 2.523802 2.495908 3.496802 15 C 3.306226 2.972037 3.375129 3.970337 2.535019 16 H 3.322493 3.978871 4.443779 4.917771 3.487740 17 C 3.863470 2.535019 2.783573 3.483346 2.972037 18 H 4.138428 3.487740 3.767752 4.318980 3.978871 19 C 4.666648 3.548838 3.531527 4.625936 2.998833 20 C 5.268392 2.998833 2.649552 3.995959 3.548838 21 O 5.239224 4.442925 4.411158 5.469262 3.570344 22 O 6.249567 3.570344 2.978845 4.400772 4.442925 23 O 5.575820 3.531426 3.134773 4.603463 3.531426 11 12 13 14 15 11 H 0.000000 12 H 1.755146 0.000000 13 H 2.523802 2.495908 0.000000 14 H 4.194301 4.172654 4.775640 0.000000 15 C 2.783573 3.483346 2.187776 3.491444 0.000000 16 H 3.767752 4.318980 2.487511 4.179591 1.096033 17 C 3.375129 3.970337 3.491444 2.187776 1.550329 18 H 4.443779 4.917771 4.179591 2.487511 2.205348 19 C 2.649552 3.995959 2.868327 4.393865 1.512750 20 C 3.531527 4.625936 4.393865 2.868327 2.425889 21 O 2.978845 4.400772 3.039534 5.545213 2.459115 22 O 4.411158 5.469262 5.545213 3.039534 3.609750 23 O 3.134773 4.603463 4.072507 4.072507 2.374497 16 17 18 19 20 16 H 0.000000 17 C 2.205348 0.000000 18 H 2.362254 1.096033 0.000000 19 C 2.120790 2.425889 3.158768 0.000000 20 C 3.158768 1.512750 2.120790 2.319846 0.000000 21 O 2.803434 3.609750 4.301092 1.202646 3.448984 22 O 4.301092 2.459115 2.803434 3.448984 1.202646 23 O 3.082691 2.374497 3.082691 1.398580 1.398580 21 22 23 21 O 0.000000 22 O 4.504237 0.000000 23 O 2.269299 2.269299 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693960 2.334139 0.668892 2 6 0 0.038221 1.116149 1.293669 3 6 0 0.038221 1.116149 -1.293669 4 6 0 0.693960 2.334139 -0.668892 5 1 0 1.108035 3.124810 1.288522 6 1 0 1.108035 3.124810 -1.288522 7 6 0 -1.425460 1.050203 0.776183 8 1 0 -1.921184 0.155330 1.174982 9 1 0 -1.978219 1.909543 1.170680 10 6 0 -1.425460 1.050203 -0.776183 11 1 0 -1.921184 0.155330 -1.174982 12 1 0 -1.978219 1.909543 -1.170680 13 1 0 0.060651 1.140687 -2.387820 14 1 0 0.060651 1.140687 2.387820 15 6 0 0.818865 -0.128493 -0.775165 16 1 0 1.836854 -0.114981 -1.181127 17 6 0 0.818865 -0.128493 0.775165 18 1 0 1.836854 -0.114981 1.181127 19 6 0 0.187829 -1.448404 -1.159923 20 6 0 0.187829 -1.448404 1.159923 21 8 0 -0.046652 -1.893920 -2.252118 22 8 0 -0.046652 -1.893920 2.252118 23 8 0 -0.153353 -2.151399 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639072 0.9059137 0.6711003 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.4377233297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.35D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004981 Ang= 0.57 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755321330 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290964 -0.001475687 0.001260953 2 6 0.000061643 0.002420542 0.003138879 3 6 0.000061643 0.002420542 -0.003138879 4 6 -0.000290964 -0.001475687 -0.001260953 5 1 0.000087401 0.000527594 -0.000779848 6 1 0.000087401 0.000527594 0.000779848 7 6 -0.001386994 -0.001050743 0.001594096 8 1 0.000553457 0.000743467 -0.000490177 9 1 0.000641008 -0.000306668 -0.000562931 10 6 -0.001386994 -0.001050743 -0.001594096 11 1 0.000553457 0.000743467 0.000490177 12 1 0.000641008 -0.000306668 0.000562931 13 1 0.000127377 -0.000574076 0.001086029 14 1 0.000127377 -0.000574076 -0.001086029 15 6 0.003993416 0.002099862 0.004310223 16 1 -0.001143105 0.000543605 -0.000615896 17 6 0.003993416 0.002099862 -0.004310223 18 1 -0.001143105 0.000543605 0.000615896 19 6 -0.005372274 -0.005705487 -0.002090076 20 6 -0.005372274 -0.005705487 0.002090076 21 8 0.002529481 0.003487598 0.008556157 22 8 0.002529481 0.003487598 -0.008556157 23 8 0.000399109 -0.001420010 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008556157 RMS 0.002576556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009551060 RMS 0.001405787 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-02 DEPred=-1.14D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5805D-01 Trust test= 9.49D-01 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00626 0.00826 0.00859 0.01228 Eigenvalues --- 0.01262 0.01712 0.01937 0.02008 0.02829 Eigenvalues --- 0.03139 0.03545 0.04204 0.04466 0.04481 Eigenvalues --- 0.04984 0.05031 0.05199 0.05245 0.05500 Eigenvalues --- 0.05674 0.06329 0.07596 0.07831 0.07853 Eigenvalues --- 0.07901 0.08440 0.08835 0.09408 0.10567 Eigenvalues --- 0.12130 0.15865 0.15890 0.16007 0.19155 Eigenvalues --- 0.21754 0.23547 0.24742 0.24993 0.26088 Eigenvalues --- 0.26772 0.27934 0.28393 0.28789 0.29179 Eigenvalues --- 0.29893 0.30348 0.31274 0.31467 0.31482 Eigenvalues --- 0.31498 0.31588 0.31648 0.31722 0.31762 Eigenvalues --- 0.33017 0.34447 0.34488 0.42363 0.44642 Eigenvalues --- 0.50744 0.90635 0.95459 RFO step: Lambda=-9.87372963D-04 EMin= 4.23417863D-03 Quartic linear search produced a step of 0.02556. Iteration 1 RMS(Cart)= 0.00744014 RMS(Int)= 0.00018870 Iteration 2 RMS(Cart)= 0.00013549 RMS(Int)= 0.00012974 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012974 ClnCor: largest displacement from symmetrization is 3.91D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86830 -0.00065 0.00065 -0.00173 -0.00110 2.86720 R2 2.52804 0.00097 -0.00031 0.00068 0.00035 2.52840 R3 2.05326 -0.00003 -0.00032 -0.00050 -0.00082 2.05244 R4 2.93638 0.00022 0.00090 0.00273 0.00361 2.93999 R5 2.06860 -0.00110 -0.00113 -0.00500 -0.00613 2.06247 R6 2.94421 0.00085 0.00105 0.00401 0.00509 2.94929 R7 2.86830 -0.00065 0.00065 -0.00173 -0.00110 2.86720 R8 2.93638 0.00022 0.00090 0.00273 0.00361 2.93999 R9 2.06860 -0.00110 -0.00113 -0.00500 -0.00613 2.06247 R10 2.94421 0.00085 0.00105 0.00401 0.00509 2.94929 R11 2.05326 -0.00003 -0.00032 -0.00050 -0.00082 2.05244 R12 2.07490 -0.00103 -0.00109 -0.00478 -0.00587 2.06903 R13 2.06978 -0.00077 -0.00115 -0.00400 -0.00515 2.06463 R14 2.93355 0.00055 0.00133 0.00590 0.00718 2.94072 R15 2.07490 -0.00103 -0.00109 -0.00478 -0.00587 2.06903 R16 2.06978 -0.00077 -0.00115 -0.00400 -0.00515 2.06463 R17 2.07120 -0.00082 -0.00120 -0.00423 -0.00543 2.06577 R18 2.92970 -0.00434 0.00008 -0.01365 -0.01350 2.91620 R19 2.85868 0.00308 0.00008 0.01095 0.01103 2.86972 R20 2.07120 -0.00082 -0.00120 -0.00423 -0.00543 2.06577 R21 2.85868 0.00308 0.00008 0.01095 0.01103 2.86972 R22 2.27267 -0.00955 -0.00083 -0.01138 -0.01221 2.26046 R23 2.64293 -0.00323 0.00000 -0.00888 -0.00888 2.63405 R24 2.27267 -0.00955 -0.00083 -0.01138 -0.01221 2.26046 R25 2.64293 -0.00323 0.00000 -0.00888 -0.00888 2.63405 A1 1.99503 0.00001 0.00004 0.00267 0.00271 1.99774 A2 2.11045 0.00095 0.00055 0.00544 0.00599 2.11644 A3 2.17764 -0.00096 -0.00059 -0.00815 -0.00875 2.16889 A4 1.87960 0.00039 0.00009 -0.00001 0.00006 1.87966 A5 1.96556 0.00045 -0.00001 0.00634 0.00632 1.97189 A6 1.86251 -0.00074 0.00002 -0.00286 -0.00284 1.85967 A7 1.93171 -0.00013 -0.00008 0.00312 0.00301 1.93472 A8 1.90417 -0.00043 0.00020 -0.00576 -0.00553 1.89864 A9 1.91802 0.00041 -0.00020 -0.00138 -0.00160 1.91642 A10 1.87960 0.00039 0.00009 -0.00001 0.00006 1.87966 A11 1.96556 0.00045 -0.00001 0.00634 0.00632 1.97189 A12 1.86251 -0.00074 0.00002 -0.00286 -0.00284 1.85967 A13 1.93171 -0.00013 -0.00008 0.00312 0.00301 1.93472 A14 1.90417 -0.00043 0.00020 -0.00576 -0.00553 1.89864 A15 1.91802 0.00041 -0.00020 -0.00138 -0.00160 1.91642 A16 1.99503 0.00001 0.00004 0.00267 0.00271 1.99774 A17 2.17764 -0.00096 -0.00059 -0.00815 -0.00875 2.16889 A18 2.11045 0.00095 0.00055 0.00544 0.00599 2.11644 A19 1.91655 0.00006 0.00022 0.00094 0.00115 1.91771 A20 1.89878 -0.00005 -0.00012 -0.00219 -0.00231 1.89647 A21 1.91031 -0.00004 -0.00027 0.00100 0.00073 1.91104 A22 1.85540 0.00017 -0.00058 0.00244 0.00186 1.85726 A23 1.94251 -0.00023 0.00040 0.00047 0.00087 1.94338 A24 1.93926 0.00010 0.00035 -0.00269 -0.00235 1.93690 A25 1.91031 -0.00004 -0.00027 0.00100 0.00073 1.91104 A26 1.91655 0.00006 0.00022 0.00094 0.00115 1.91771 A27 1.89878 -0.00005 -0.00012 -0.00219 -0.00231 1.89647 A28 1.94251 -0.00023 0.00040 0.00047 0.00087 1.94338 A29 1.93926 0.00010 0.00035 -0.00269 -0.00235 1.93690 A30 1.85540 0.00017 -0.00058 0.00244 0.00186 1.85726 A31 1.90950 -0.00078 -0.00013 -0.00519 -0.00538 1.90411 A32 1.91007 0.00077 -0.00006 0.00436 0.00427 1.91434 A33 1.98600 0.00029 0.00027 -0.00563 -0.00543 1.98056 A34 1.95023 0.00044 0.00020 0.00952 0.00980 1.96003 A35 1.87968 0.00064 -0.00054 0.00268 0.00215 1.88183 A36 1.82797 -0.00135 0.00028 -0.00531 -0.00500 1.82297 A37 1.91007 0.00077 -0.00006 0.00436 0.00427 1.91434 A38 1.90950 -0.00078 -0.00013 -0.00519 -0.00538 1.90411 A39 1.98600 0.00029 0.00027 -0.00563 -0.00543 1.98056 A40 1.95023 0.00044 0.00020 0.00952 0.00980 1.96003 A41 1.82797 -0.00135 0.00028 -0.00531 -0.00500 1.82297 A42 1.87968 0.00064 -0.00054 0.00268 0.00215 1.88183 A43 2.25950 -0.00178 -0.00168 -0.00976 -0.01202 2.24748 A44 1.90646 0.00301 -0.00083 0.01312 0.01183 1.91828 A45 2.11697 -0.00121 0.00250 -0.00205 -0.00016 2.11682 A46 2.25950 -0.00178 -0.00168 -0.00976 -0.01202 2.24748 A47 1.90646 0.00301 -0.00083 0.01312 0.01183 1.91828 A48 2.11697 -0.00121 0.00250 -0.00205 -0.00016 2.11682 A49 1.95591 -0.00331 0.00110 -0.01538 -0.01413 1.94178 D1 -1.01496 0.00024 -0.00025 0.00302 0.00277 -1.01220 D2 3.13356 -0.00016 -0.00021 -0.00497 -0.00517 3.12839 D3 1.02756 -0.00045 0.00004 -0.00514 -0.00507 1.02250 D4 2.11567 0.00025 -0.00024 -0.00114 -0.00140 2.11427 D5 -0.01900 -0.00015 -0.00020 -0.00913 -0.00933 -0.02833 D6 -2.12499 -0.00043 0.00005 -0.00930 -0.00923 -2.13422 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13014 0.00003 0.00002 -0.00424 -0.00420 3.12594 D9 -3.13014 -0.00003 -0.00002 0.00424 0.00420 -3.12594 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.10047 -0.00051 0.00052 -0.00208 -0.00155 3.09892 D12 -1.15875 -0.00030 -0.00012 0.00012 0.00001 -1.15873 D13 0.96321 -0.00024 0.00006 -0.00393 -0.00386 0.95935 D14 -1.02728 0.00023 0.00052 0.00776 0.00828 -1.01899 D15 0.99669 0.00044 -0.00013 0.00997 0.00985 1.00653 D16 3.11864 0.00050 0.00006 0.00592 0.00597 3.12461 D17 1.08525 0.00038 0.00034 0.00428 0.00461 1.08986 D18 3.10922 0.00059 -0.00030 0.00649 0.00617 3.11538 D19 -1.05201 0.00065 -0.00012 0.00244 0.00230 -1.04972 D20 -0.97432 0.00001 0.00003 0.00408 0.00409 -0.97023 D21 1.16783 0.00055 0.00016 0.01537 0.01553 1.18336 D22 -3.01226 0.00101 -0.00044 0.01130 0.01086 -3.00140 D23 1.05186 -0.00015 0.00025 -0.00036 -0.00010 1.05177 D24 -3.08918 0.00039 0.00038 0.01093 0.01135 -3.07783 D25 -0.98608 0.00085 -0.00022 0.00686 0.00667 -0.97941 D26 -3.11046 -0.00032 0.00015 -0.00103 -0.00089 -3.11135 D27 -0.96832 0.00022 0.00028 0.01025 0.01056 -0.95776 D28 1.13478 0.00068 -0.00032 0.00618 0.00588 1.14066 D29 1.01496 -0.00024 0.00025 -0.00302 -0.00277 1.01220 D30 -2.11567 -0.00025 0.00024 0.00114 0.00140 -2.11427 D31 -3.13356 0.00016 0.00021 0.00497 0.00517 -3.12839 D32 0.01900 0.00015 0.00020 0.00913 0.00933 0.02833 D33 -1.02756 0.00045 -0.00004 0.00514 0.00507 -1.02250 D34 2.12499 0.00043 -0.00005 0.00930 0.00923 2.13422 D35 -0.96321 0.00024 -0.00006 0.00393 0.00386 -0.95935 D36 -3.10047 0.00051 -0.00052 0.00208 0.00155 -3.09892 D37 1.15875 0.00030 0.00012 -0.00012 -0.00001 1.15873 D38 -3.11864 -0.00050 -0.00006 -0.00592 -0.00597 -3.12461 D39 1.02728 -0.00023 -0.00052 -0.00776 -0.00828 1.01899 D40 -0.99669 -0.00044 0.00013 -0.00997 -0.00985 -1.00653 D41 1.05201 -0.00065 0.00012 -0.00244 -0.00230 1.04972 D42 -1.08525 -0.00038 -0.00034 -0.00428 -0.00461 -1.08986 D43 -3.10922 -0.00059 0.00030 -0.00649 -0.00617 -3.11538 D44 -1.16783 -0.00055 -0.00016 -0.01537 -0.01553 -1.18336 D45 0.97432 -0.00001 -0.00003 -0.00408 -0.00409 0.97023 D46 3.01226 -0.00101 0.00044 -0.01130 -0.01086 3.00140 D47 3.08918 -0.00039 -0.00038 -0.01093 -0.01135 3.07783 D48 -1.05186 0.00015 -0.00025 0.00036 0.00010 -1.05177 D49 0.98608 -0.00085 0.00022 -0.00686 -0.00667 0.97941 D50 0.96832 -0.00022 -0.00028 -0.01025 -0.01056 0.95776 D51 3.11046 0.00032 -0.00015 0.00103 0.00089 3.11135 D52 -1.13478 -0.00068 0.00032 -0.00618 -0.00588 -1.14066 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12170 -0.00010 0.00035 0.00216 0.00252 2.12421 D55 -2.09738 0.00003 0.00011 0.00378 0.00389 -2.09349 D56 -2.12170 0.00010 -0.00035 -0.00216 -0.00252 -2.12421 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06411 0.00013 -0.00025 0.00162 0.00137 2.06548 D59 2.09738 -0.00003 -0.00011 -0.00378 -0.00389 2.09349 D60 -2.06411 -0.00013 0.00025 -0.00162 -0.00137 -2.06548 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11771 0.00017 0.00007 -0.00267 -0.00263 -2.12034 D64 2.13544 -0.00003 0.00045 -0.00746 -0.00710 2.12835 D65 2.11771 -0.00017 -0.00007 0.00267 0.00263 2.12034 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03003 -0.00020 0.00038 -0.00479 -0.00447 -2.03450 D68 -2.13544 0.00003 -0.00045 0.00746 0.00710 -2.12835 D69 2.03003 0.00020 -0.00038 0.00479 0.00447 2.03450 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.03553 0.00018 -0.00092 0.04293 0.04183 1.07736 D72 -2.08171 -0.00042 0.00020 -0.02010 -0.02007 -2.10178 D73 -1.08424 0.00052 -0.00055 0.05123 0.05060 -1.03365 D74 2.08170 -0.00008 0.00057 -0.01179 -0.01130 2.07040 D75 3.12072 0.00039 -0.00067 0.04168 0.04083 -3.12164 D76 0.00348 -0.00020 0.00045 -0.02134 -0.02107 -0.01759 D77 -1.03553 -0.00018 0.00092 -0.04293 -0.04183 -1.07736 D78 2.08171 0.00042 -0.00020 0.02010 0.02007 2.10178 D79 -3.12072 -0.00039 0.00067 -0.04168 -0.04083 3.12164 D80 -0.00348 0.00020 -0.00045 0.02134 0.02107 0.01759 D81 1.08424 -0.00052 0.00055 -0.05123 -0.05060 1.03365 D82 -2.08170 0.00008 -0.00057 0.01179 0.01130 -2.07040 D83 -0.00602 0.00037 -0.00076 0.03700 0.03620 0.03018 D84 -3.12561 -0.00016 0.00020 -0.01979 -0.02006 3.13752 D85 0.00602 -0.00037 0.00076 -0.03700 -0.03620 -0.03018 D86 3.12561 0.00016 -0.00020 0.01979 0.02006 -3.13752 Item Value Threshold Converged? Maximum Force 0.009551 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.035093 0.001800 NO RMS Displacement 0.007449 0.001200 NO Predicted change in Energy=-5.113528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665851 2.347934 0.668985 2 6 0 0.029106 1.122419 1.297272 3 6 0 0.029106 1.122419 -1.297272 4 6 0 0.665851 2.347934 -0.668985 5 1 0 1.067164 3.150786 1.280539 6 1 0 1.067164 3.150786 -1.280539 7 6 0 -1.434646 1.031261 0.778082 8 1 0 -1.915673 0.132077 1.176640 9 1 0 -1.997879 1.881831 1.169198 10 6 0 -1.434646 1.031261 -0.778082 11 1 0 -1.915673 0.132077 -1.176640 12 1 0 -1.997879 1.881831 -1.169198 13 1 0 0.053870 1.141310 -2.388239 14 1 0 0.053870 1.141310 2.388239 15 6 0 0.826581 -0.111872 -0.771593 16 1 0 1.837680 -0.087513 -1.186420 17 6 0 0.826581 -0.111872 0.771593 18 1 0 1.837680 -0.087513 1.186420 19 6 0 0.200719 -1.442603 -1.150491 20 6 0 0.200719 -1.442603 1.150491 21 8 0 0.007855 -1.896400 -2.240322 22 8 0 0.007855 -1.896400 2.240322 23 8 0 -0.113188 -2.164220 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517259 0.000000 3 C 2.402811 2.594544 0.000000 4 C 1.337970 2.402811 1.517259 0.000000 5 H 1.086103 2.278622 3.440486 2.146221 0.000000 6 H 2.146221 3.440486 2.278622 1.086103 2.561077 7 C 2.481455 1.555776 2.541254 2.870491 3.317213 8 H 3.439768 2.185748 3.298967 3.870481 4.245081 9 H 2.750077 2.168358 3.281592 3.269805 3.319206 10 C 2.870491 2.541254 1.555776 2.481455 3.871609 11 H 3.870481 3.298967 2.185748 3.439768 4.903840 12 H 3.269805 3.281592 2.168358 2.750077 4.123826 13 H 3.343214 3.685643 1.091411 2.187760 4.304031 14 H 2.187760 1.091411 3.685643 3.343214 2.508337 15 C 2.855126 2.537646 1.560698 2.467187 3.861873 16 H 3.278279 3.302060 2.178798 2.751786 4.143206 17 C 2.467187 1.560698 2.537646 2.855126 3.310867 18 H 2.751786 2.178798 3.302060 3.278279 3.330035 19 C 4.230250 3.549695 2.574944 3.849204 5.268762 20 C 3.849204 2.574944 3.549695 4.230250 4.676202 21 O 5.187620 4.650623 3.162762 4.573448 6.244412 22 O 4.573448 3.162762 4.650623 5.187620 5.245703 23 O 4.627524 3.536264 3.536264 4.627524 5.593058 6 7 8 9 10 6 H 0.000000 7 C 3.871609 0.000000 8 H 4.903840 1.094882 0.000000 9 H 4.123826 1.092553 1.751700 0.000000 10 C 3.317213 1.556164 2.204735 2.198317 0.000000 11 H 4.245081 2.204735 2.353280 2.927687 1.094882 12 H 3.319206 2.198317 2.927687 2.338396 1.092553 13 H 2.508337 3.500482 4.195952 4.172937 2.195540 14 H 4.304031 2.195540 2.523018 2.498821 3.500482 15 C 3.310867 2.970083 3.372696 3.964731 2.533760 16 H 3.330035 3.977315 4.440712 4.913121 3.482314 17 C 3.861873 2.533760 2.782719 3.480016 2.970083 18 H 4.143206 3.482314 3.759783 4.311626 3.977315 19 C 4.676202 3.537487 3.517708 4.611578 2.988831 20 C 5.268762 2.988831 2.638071 3.985730 3.537487 21 O 5.245703 4.445533 4.414782 5.470176 3.576332 22 O 6.244412 3.576332 2.991002 4.409683 4.445533 23 O 5.593058 3.544399 3.147446 4.614067 3.544399 11 12 13 14 15 11 H 0.000000 12 H 1.751700 0.000000 13 H 2.523018 2.498821 0.000000 14 H 4.195952 4.172937 4.776478 0.000000 15 C 2.782719 3.480016 2.186570 3.485984 0.000000 16 H 3.759783 4.311626 2.477166 4.179733 1.093159 17 C 3.372696 3.964731 3.485984 2.186570 1.543187 18 H 4.440712 4.913121 4.179733 2.477166 2.203799 19 C 2.638071 3.985730 2.868831 4.384151 1.518588 20 C 3.517708 4.611578 4.384151 2.868831 2.420115 21 O 2.991002 4.409683 3.041658 5.536549 2.451941 22 O 4.414782 5.470176 5.536549 3.041658 3.595342 23 O 3.147446 4.614067 4.081437 4.081437 2.385509 16 17 18 19 20 16 H 0.000000 17 C 2.203799 0.000000 18 H 2.372840 1.093159 0.000000 19 C 2.125370 2.420115 3.158648 0.000000 20 C 3.158648 1.518588 2.125370 2.300982 0.000000 21 O 2.780475 3.595342 4.285194 1.196185 3.426476 22 O 4.285194 2.451941 2.780475 3.426476 1.196185 23 O 3.086453 2.385509 3.086453 1.393879 1.393879 21 22 23 21 O 0.000000 22 O 4.480644 0.000000 23 O 2.259518 2.259518 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696163 2.335266 0.668985 2 6 0 0.039392 1.120365 1.297272 3 6 0 0.039392 1.120365 -1.297272 4 6 0 0.696163 2.335266 -0.668985 5 1 0 1.110597 3.131424 1.280539 6 1 0 1.110597 3.131424 -1.280539 7 6 0 -1.425658 1.053240 0.778082 8 1 0 -1.921376 0.162071 1.176640 9 1 0 -1.974857 1.912939 1.169198 10 6 0 -1.425658 1.053240 -0.778082 11 1 0 -1.921376 0.162071 -1.176640 12 1 0 -1.974857 1.912939 -1.169198 13 1 0 0.064463 1.138847 -2.388239 14 1 0 0.064463 1.138847 2.388239 15 6 0 0.816504 -0.126847 -0.771593 16 1 0 1.827867 -0.119084 -1.186420 17 6 0 0.816504 -0.126847 0.771593 18 1 0 1.827867 -0.119084 1.186420 19 6 0 0.168890 -1.447128 -1.150491 20 6 0 0.168890 -1.447128 1.150491 21 8 0 -0.031396 -1.897699 -2.240322 22 8 0 -0.031396 -1.897699 2.240322 23 8 0 -0.156818 -2.163497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2713149 0.9034212 0.6713316 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.9660639830 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.31D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000144 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755553030 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629002 -0.001167340 0.001138661 2 6 0.000005307 0.000942692 -0.001183601 3 6 0.000005307 0.000942692 0.001183601 4 6 -0.000629002 -0.001167340 -0.001138661 5 1 0.000156092 0.000369705 -0.000032815 6 1 0.000156092 0.000369705 0.000032815 7 6 0.001026681 0.000167898 -0.000730798 8 1 -0.000271417 -0.000932769 0.000152140 9 1 -0.000539214 0.000922481 0.000004699 10 6 0.001026681 0.000167898 0.000730798 11 1 -0.000271417 -0.000932769 -0.000152140 12 1 -0.000539214 0.000922481 -0.000004699 13 1 0.000042666 -0.000117287 -0.000884552 14 1 0.000042666 -0.000117287 0.000884552 15 6 -0.001596480 0.001781103 0.002682174 16 1 0.000461638 -0.000479056 -0.000885928 17 6 -0.001596480 0.001781103 -0.002682174 18 1 0.000461638 -0.000479056 0.000885928 19 6 0.004953565 -0.002514746 0.001540679 20 6 0.004953565 -0.002514746 -0.001540679 21 8 -0.002349260 -0.000170581 -0.002438432 22 8 -0.002349260 -0.000170581 0.002438432 23 8 -0.002521152 0.002395800 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953565 RMS 0.001473925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002665495 RMS 0.000526247 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-04 DEPred=-5.11D-04 R= 4.53D-01 Trust test= 4.53D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00624 0.00865 0.01107 0.01242 Eigenvalues --- 0.01652 0.01711 0.01925 0.02020 0.02726 Eigenvalues --- 0.03143 0.03548 0.04181 0.04393 0.04449 Eigenvalues --- 0.04984 0.05041 0.05183 0.05220 0.05522 Eigenvalues --- 0.05691 0.06206 0.07605 0.07828 0.07866 Eigenvalues --- 0.07914 0.08545 0.08796 0.09391 0.10635 Eigenvalues --- 0.12111 0.15220 0.15841 0.16010 0.19163 Eigenvalues --- 0.21614 0.21991 0.24734 0.24984 0.26254 Eigenvalues --- 0.26780 0.27624 0.28232 0.28801 0.29179 Eigenvalues --- 0.29869 0.30103 0.31274 0.31467 0.31498 Eigenvalues --- 0.31503 0.31587 0.31648 0.31721 0.31762 Eigenvalues --- 0.33841 0.34447 0.34665 0.41776 0.44599 Eigenvalues --- 0.50703 0.91200 0.95459 RFO step: Lambda=-5.72352825D-04 EMin= 4.23993043D-03 Quartic linear search produced a step of -0.34922. Iteration 1 RMS(Cart)= 0.01413056 RMS(Int)= 0.00048647 Iteration 2 RMS(Cart)= 0.00037408 RMS(Int)= 0.00024188 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00024188 ClnCor: largest displacement from symmetrization is 9.44D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86720 -0.00106 0.00038 -0.00315 -0.00277 2.86444 R2 2.52840 0.00058 -0.00012 0.00112 0.00099 2.52938 R3 2.05244 0.00031 0.00029 -0.00015 0.00014 2.05257 R4 2.93999 -0.00027 -0.00126 0.00275 0.00151 2.94150 R5 2.06247 0.00088 0.00214 -0.00381 -0.00167 2.06080 R6 2.94929 0.00038 -0.00178 0.00543 0.00364 2.95293 R7 2.86720 -0.00106 0.00038 -0.00315 -0.00277 2.86444 R8 2.93999 -0.00027 -0.00126 0.00275 0.00151 2.94150 R9 2.06247 0.00088 0.00214 -0.00381 -0.00167 2.06080 R10 2.94929 0.00038 -0.00178 0.00543 0.00364 2.95293 R11 2.05244 0.00031 0.00029 -0.00015 0.00014 2.05257 R12 2.06903 0.00094 0.00205 -0.00344 -0.00138 2.06764 R13 2.06463 0.00100 0.00180 -0.00265 -0.00085 2.06377 R14 2.94072 -0.00073 -0.00251 0.00511 0.00267 2.94340 R15 2.06903 0.00094 0.00205 -0.00344 -0.00138 2.06764 R16 2.06463 0.00100 0.00180 -0.00265 -0.00085 2.06377 R17 2.06577 0.00075 0.00190 -0.00342 -0.00152 2.06425 R18 2.91620 -0.00059 0.00471 -0.01422 -0.00956 2.90664 R19 2.86972 0.00096 -0.00385 0.01221 0.00835 2.87807 R20 2.06577 0.00075 0.00190 -0.00342 -0.00152 2.06425 R21 2.86972 0.00096 -0.00385 0.01221 0.00835 2.87807 R22 2.26046 0.00267 0.00426 -0.00942 -0.00515 2.25531 R23 2.63405 -0.00028 0.00310 -0.00860 -0.00550 2.62855 R24 2.26046 0.00267 0.00426 -0.00942 -0.00515 2.25531 R25 2.63405 -0.00028 0.00310 -0.00860 -0.00550 2.62855 A1 1.99774 -0.00004 -0.00095 0.00244 0.00151 1.99925 A2 2.11644 0.00028 -0.00209 0.00662 0.00452 2.12096 A3 2.16889 -0.00024 0.00306 -0.00912 -0.00607 2.16282 A4 1.87966 -0.00006 -0.00002 -0.00026 -0.00028 1.87938 A5 1.97189 0.00004 -0.00221 0.00648 0.00425 1.97614 A6 1.85967 0.00004 0.00099 -0.00249 -0.00148 1.85819 A7 1.93472 0.00001 -0.00105 0.00280 0.00177 1.93649 A8 1.89864 0.00004 0.00193 -0.00496 -0.00308 1.89557 A9 1.91642 -0.00006 0.00056 -0.00214 -0.00156 1.91485 A10 1.87966 -0.00006 -0.00002 -0.00026 -0.00028 1.87938 A11 1.97189 0.00004 -0.00221 0.00648 0.00425 1.97614 A12 1.85967 0.00004 0.00099 -0.00249 -0.00148 1.85819 A13 1.93472 0.00001 -0.00105 0.00280 0.00177 1.93649 A14 1.89864 0.00004 0.00193 -0.00496 -0.00308 1.89557 A15 1.91642 -0.00006 0.00056 -0.00214 -0.00156 1.91485 A16 1.99774 -0.00004 -0.00095 0.00244 0.00151 1.99925 A17 2.16889 -0.00024 0.00306 -0.00912 -0.00607 2.16282 A18 2.11644 0.00028 -0.00209 0.00662 0.00452 2.12096 A19 1.91771 -0.00005 -0.00040 0.00086 0.00045 1.91816 A20 1.89647 0.00015 0.00081 -0.00102 -0.00021 1.89625 A21 1.91104 0.00007 -0.00025 0.00078 0.00052 1.91156 A22 1.85726 0.00016 -0.00065 0.00338 0.00272 1.85998 A23 1.94338 -0.00012 -0.00030 -0.00011 -0.00041 1.94297 A24 1.93690 -0.00020 0.00082 -0.00384 -0.00303 1.93388 A25 1.91104 0.00007 -0.00025 0.00078 0.00052 1.91156 A26 1.91771 -0.00005 -0.00040 0.00086 0.00045 1.91816 A27 1.89647 0.00015 0.00081 -0.00102 -0.00021 1.89625 A28 1.94338 -0.00012 -0.00030 -0.00011 -0.00041 1.94297 A29 1.93690 -0.00020 0.00082 -0.00384 -0.00303 1.93388 A30 1.85726 0.00016 -0.00065 0.00338 0.00272 1.85998 A31 1.90411 -0.00002 0.00188 -0.00521 -0.00330 1.90081 A32 1.91434 -0.00003 -0.00149 0.00393 0.00246 1.91679 A33 1.98056 -0.00006 0.00190 -0.00618 -0.00430 1.97626 A34 1.96003 0.00032 -0.00342 0.01388 0.01035 1.97038 A35 1.88183 -0.00031 -0.00075 -0.00184 -0.00265 1.87918 A36 1.82297 0.00012 0.00175 -0.00414 -0.00231 1.82066 A37 1.91434 -0.00003 -0.00149 0.00393 0.00246 1.91679 A38 1.90411 -0.00002 0.00188 -0.00521 -0.00330 1.90081 A39 1.98056 -0.00006 0.00190 -0.00618 -0.00430 1.97626 A40 1.96003 0.00032 -0.00342 0.01388 0.01035 1.97038 A41 1.82297 0.00012 0.00175 -0.00414 -0.00231 1.82066 A42 1.88183 -0.00031 -0.00075 -0.00184 -0.00265 1.87918 A43 2.24748 0.00032 0.00420 -0.00935 -0.00637 2.24112 A44 1.91828 -0.00045 -0.00413 0.01056 0.00545 1.92373 A45 2.11682 0.00018 0.00005 0.00121 0.00000 2.11682 A46 2.24748 0.00032 0.00420 -0.00935 -0.00637 2.24112 A47 1.91828 -0.00045 -0.00413 0.01056 0.00545 1.92373 A48 2.11682 0.00018 0.00005 0.00121 0.00000 2.11682 A49 1.94178 0.00069 0.00494 -0.01139 -0.00617 1.93561 D1 -1.01220 0.00001 -0.00097 0.00242 0.00145 -1.01074 D2 3.12839 0.00002 0.00180 -0.00517 -0.00339 3.12500 D3 1.02250 0.00005 0.00177 -0.00472 -0.00300 1.01950 D4 2.11427 -0.00002 0.00049 -0.00196 -0.00145 2.11281 D5 -0.02833 -0.00002 0.00326 -0.00954 -0.00629 -0.03462 D6 -2.13422 0.00001 0.00322 -0.00910 -0.00590 -2.14013 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12594 -0.00003 0.00147 -0.00437 -0.00288 3.12307 D9 -3.12594 0.00003 -0.00147 0.00437 0.00288 -3.12307 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09892 -0.00009 0.00054 -0.00242 -0.00188 3.09704 D12 -1.15873 0.00016 0.00000 0.00152 0.00151 -1.15722 D13 0.95935 0.00005 0.00135 -0.00335 -0.00201 0.95734 D14 -1.01899 -0.00007 -0.00289 0.00729 0.00439 -1.01461 D15 1.00653 0.00018 -0.00344 0.01123 0.00778 1.01431 D16 3.12461 0.00007 -0.00209 0.00636 0.00426 3.12887 D17 1.08986 -0.00012 -0.00161 0.00318 0.00157 1.09143 D18 3.11538 0.00013 -0.00215 0.00711 0.00496 3.12035 D19 -1.04972 0.00002 -0.00080 0.00225 0.00144 -1.04828 D20 -0.97023 -0.00005 -0.00143 0.00378 0.00239 -0.96784 D21 1.18336 0.00031 -0.00542 0.02020 0.01473 1.19809 D22 -3.00140 -0.00014 -0.00379 0.01015 0.00630 -2.99511 D23 1.05177 -0.00009 0.00003 -0.00028 -0.00023 1.05154 D24 -3.07783 0.00028 -0.00396 0.01614 0.01212 -3.06572 D25 -0.97941 -0.00018 -0.00233 0.00609 0.00368 -0.97573 D26 -3.11135 -0.00009 0.00031 -0.00129 -0.00094 -3.11229 D27 -0.95776 0.00027 -0.00369 0.01513 0.01140 -0.94636 D28 1.14066 -0.00018 -0.00205 0.00508 0.00296 1.14362 D29 1.01220 -0.00001 0.00097 -0.00242 -0.00145 1.01074 D30 -2.11427 0.00002 -0.00049 0.00196 0.00145 -2.11281 D31 -3.12839 -0.00002 -0.00180 0.00517 0.00339 -3.12500 D32 0.02833 0.00002 -0.00326 0.00954 0.00629 0.03462 D33 -1.02250 -0.00005 -0.00177 0.00472 0.00300 -1.01950 D34 2.13422 -0.00001 -0.00322 0.00910 0.00590 2.14013 D35 -0.95935 -0.00005 -0.00135 0.00335 0.00201 -0.95734 D36 -3.09892 0.00009 -0.00054 0.00242 0.00188 -3.09704 D37 1.15873 -0.00016 0.00000 -0.00152 -0.00151 1.15722 D38 -3.12461 -0.00007 0.00209 -0.00636 -0.00426 -3.12887 D39 1.01899 0.00007 0.00289 -0.00729 -0.00439 1.01461 D40 -1.00653 -0.00018 0.00344 -0.01123 -0.00778 -1.01431 D41 1.04972 -0.00002 0.00080 -0.00225 -0.00144 1.04828 D42 -1.08986 0.00012 0.00161 -0.00318 -0.00157 -1.09143 D43 -3.11538 -0.00013 0.00215 -0.00711 -0.00496 -3.12035 D44 -1.18336 -0.00031 0.00542 -0.02020 -0.01473 -1.19809 D45 0.97023 0.00005 0.00143 -0.00378 -0.00239 0.96784 D46 3.00140 0.00014 0.00379 -0.01015 -0.00630 2.99511 D47 3.07783 -0.00028 0.00396 -0.01614 -0.01212 3.06572 D48 -1.05177 0.00009 -0.00003 0.00028 0.00023 -1.05154 D49 0.97941 0.00018 0.00233 -0.00609 -0.00368 0.97573 D50 0.95776 -0.00027 0.00369 -0.01513 -0.01140 0.94636 D51 3.11135 0.00009 -0.00031 0.00129 0.00094 3.11229 D52 -1.14066 0.00018 0.00205 -0.00508 -0.00296 -1.14362 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12421 -0.00009 -0.00088 0.00153 0.00066 2.12487 D55 -2.09349 -0.00011 -0.00136 0.00319 0.00183 -2.09166 D56 -2.12421 0.00009 0.00088 -0.00153 -0.00066 -2.12487 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06548 -0.00001 -0.00048 0.00166 0.00118 2.06666 D59 2.09349 0.00011 0.00136 -0.00319 -0.00183 2.09166 D60 -2.06548 0.00001 0.00048 -0.00166 -0.00118 -2.06666 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12034 -0.00016 0.00092 -0.00543 -0.00455 -2.12489 D64 2.12835 -0.00002 0.00248 -0.00766 -0.00515 2.12320 D65 2.12034 0.00016 -0.00092 0.00543 0.00455 2.12489 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03450 0.00014 0.00156 -0.00223 -0.00060 -2.03510 D68 -2.12835 0.00002 -0.00248 0.00766 0.00515 -2.12320 D69 2.03450 -0.00014 -0.00156 0.00223 0.00060 2.03510 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.07736 -0.00117 -0.01461 -0.04862 -0.06303 1.01433 D72 -2.10178 0.00071 0.00701 0.02671 0.03385 -2.06793 D73 -1.03365 -0.00088 -0.01767 -0.03683 -0.05435 -1.08799 D74 2.07040 0.00099 0.00395 0.03850 0.04254 2.11294 D75 -3.12164 -0.00117 -0.01426 -0.04984 -0.06384 3.09771 D76 -0.01759 0.00071 0.00736 0.02549 0.03305 0.01545 D77 -1.07736 0.00117 0.01461 0.04862 0.06303 -1.01433 D78 2.10178 -0.00071 -0.00701 -0.02671 -0.03385 2.06793 D79 3.12164 0.00117 0.01426 0.04984 0.06384 -3.09771 D80 0.01759 -0.00071 -0.00736 -0.02549 -0.03305 -0.01545 D81 1.03365 0.00088 0.01767 0.03683 0.05435 1.08799 D82 -2.07040 -0.00099 -0.00395 -0.03850 -0.04254 -2.11294 D83 0.03018 -0.00120 -0.01264 -0.04395 -0.05659 -0.02641 D84 3.13752 0.00051 0.00700 0.02448 0.03207 -3.11359 D85 -0.03018 0.00120 0.01264 0.04395 0.05659 0.02641 D86 -3.13752 -0.00051 -0.00700 -0.02448 -0.03207 3.11359 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.077229 0.001800 NO RMS Displacement 0.014186 0.001200 NO Predicted change in Energy=-3.923784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663497 2.348551 0.669246 2 6 0 0.035300 1.121196 1.299006 3 6 0 0.035300 1.121196 -1.299006 4 6 0 0.663497 2.348551 -0.669246 5 1 0 1.059222 3.158355 1.275379 6 1 0 1.059222 3.158355 -1.275379 7 6 0 -1.428244 1.019510 0.778789 8 1 0 -1.903158 0.117671 1.176665 9 1 0 -1.996430 1.867691 1.166654 10 6 0 -1.428244 1.019510 -0.778789 11 1 0 -1.903158 0.117671 -1.176665 12 1 0 -1.996430 1.867691 -1.166654 13 1 0 0.061554 1.136003 -2.389120 14 1 0 0.061554 1.136003 2.389120 15 6 0 0.839480 -0.109353 -0.769064 16 1 0 1.845474 -0.084448 -1.194028 17 6 0 0.839480 -0.109353 0.769064 18 1 0 1.845474 -0.084448 1.194028 19 6 0 0.211508 -1.444786 -1.145660 20 6 0 0.211508 -1.444786 1.145660 21 8 0 -0.033013 -1.868364 -2.234300 22 8 0 -0.033013 -1.868364 2.234300 23 8 0 -0.142314 -2.149817 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515794 0.000000 3 C 2.403133 2.598013 0.000000 4 C 1.338492 2.403133 1.515794 0.000000 5 H 1.086176 2.280130 3.438880 2.143349 0.000000 6 H 2.143349 3.438880 2.280130 1.086176 2.550759 7 C 2.480671 1.556575 2.543528 2.870285 3.317943 8 H 3.438317 2.186241 3.300550 3.869358 4.246316 9 H 2.748428 2.168571 3.280954 3.267563 3.318832 10 C 2.870285 2.543528 1.556575 2.480671 3.870626 11 H 3.869358 3.300550 2.186241 3.438317 4.902446 12 H 3.267563 3.280954 2.168571 2.748428 4.119023 13 H 3.344579 3.688249 1.090530 2.188738 4.302766 14 H 2.188738 1.090530 3.688249 3.344579 2.515087 15 C 2.853243 2.537296 1.562625 2.466217 3.860822 16 H 3.284561 3.308403 2.177460 2.755350 4.151137 17 C 2.466217 1.562625 2.537296 2.853243 3.313994 18 H 2.755350 2.177460 3.308403 3.284561 3.337751 19 C 4.229372 3.548480 2.576593 3.849763 5.269626 20 C 3.849763 2.576593 3.548480 4.229372 4.682345 21 O 5.167018 4.628865 3.133195 4.551581 6.227257 22 O 4.551581 3.133195 4.628865 5.167018 5.232629 23 O 4.618716 3.523988 3.523988 4.618716 5.589899 6 7 8 9 10 6 H 0.000000 7 C 3.870626 0.000000 8 H 4.902446 1.094149 0.000000 9 H 4.119023 1.092101 1.752532 0.000000 10 C 3.317943 1.557578 2.205143 2.197042 0.000000 11 H 4.246316 2.205143 2.353330 2.926160 1.094149 12 H 3.318832 2.197042 2.926160 2.333307 1.092101 13 H 2.515087 3.502672 4.196655 4.173031 2.196869 14 H 4.302766 2.196869 2.523319 2.503016 3.502672 15 C 3.313994 2.968627 3.370380 3.962081 2.533179 16 H 3.337751 3.978436 4.439964 4.913643 3.479709 17 C 3.860822 2.533179 2.782039 3.479823 2.968627 18 H 4.151137 3.479709 3.754117 4.309504 3.978436 19 C 4.682345 3.530587 3.508031 4.603726 2.982639 20 C 5.269626 2.982639 2.629457 3.980946 3.530587 21 O 5.232629 4.400589 4.367660 5.420294 3.522072 22 O 6.227257 3.522072 2.925810 4.353502 4.400589 23 O 5.589899 3.507814 3.102678 4.575936 3.507814 11 12 13 14 15 11 H 0.000000 12 H 1.752532 0.000000 13 H 2.523319 2.503016 0.000000 14 H 4.196655 4.173031 4.778239 0.000000 15 C 2.782039 3.479823 2.186472 3.482844 0.000000 16 H 3.754117 4.309504 2.469842 4.184593 1.092355 17 C 3.370380 3.962081 3.482844 2.186472 1.538127 18 H 4.439964 4.913643 4.184593 2.469842 2.205985 19 C 2.629457 3.980946 2.868650 4.379227 1.523009 20 C 3.508031 4.603726 4.379227 2.868650 2.417416 21 O 2.925810 4.353502 3.009840 5.514632 2.449955 22 O 4.367660 5.420294 5.514632 3.009840 3.588252 23 O 3.102678 4.575936 4.067686 4.067686 2.391416 16 17 18 19 20 16 H 0.000000 17 C 2.205985 0.000000 18 H 2.388055 1.092355 0.000000 19 C 2.126665 2.417416 3.161409 0.000000 20 C 3.161409 1.523009 2.126665 2.291321 0.000000 21 O 2.791637 3.588252 4.297034 1.193459 3.415163 22 O 4.297034 2.449955 2.791637 3.415163 1.193459 23 O 3.105278 2.391416 3.105278 1.390969 1.390969 21 22 23 21 O 0.000000 22 O 4.468599 0.000000 23 O 2.254608 2.254608 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673468 2.339199 0.669246 2 6 0 0.038240 1.115467 1.299006 3 6 0 0.038240 1.115467 -1.299006 4 6 0 0.673468 2.339199 -0.669246 5 1 0 1.073831 3.146720 1.275379 6 1 0 1.073831 3.146720 -1.275379 7 6 0 -1.425862 1.022178 0.778789 8 1 0 -1.905942 0.123078 1.176665 9 1 0 -1.989174 1.873604 1.166654 10 6 0 -1.425862 1.022178 -0.778789 11 1 0 -1.905942 0.123078 -1.176665 12 1 0 -1.989174 1.873604 -1.166654 13 1 0 0.064579 1.130124 -2.389120 14 1 0 0.064579 1.130124 2.389120 15 6 0 0.835349 -0.119674 -0.769064 16 1 0 1.841469 -0.100540 -1.194028 17 6 0 0.835349 -0.119674 0.769064 18 1 0 1.841469 -0.100540 1.194028 19 6 0 0.199727 -1.451483 -1.145660 20 6 0 0.199727 -1.451483 1.145660 21 8 0 -0.047220 -1.873652 -2.234300 22 8 0 -0.047220 -1.873652 2.234300 23 8 0 -0.158133 -2.154473 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738983 0.9107967 0.6766062 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.3659631306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.35D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003277 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755428141 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399266 -0.000656480 0.000449424 2 6 -0.000736704 -0.000634381 -0.002283148 3 6 -0.000736704 -0.000634381 0.002283148 4 6 -0.000399266 -0.000656480 -0.000449424 5 1 0.000096344 0.000044425 0.000378836 6 1 0.000096344 0.000044425 -0.000378836 7 6 0.001392711 0.000633153 -0.001431988 8 1 -0.000410557 -0.000988297 0.000348045 9 1 -0.000747485 0.001008871 0.000323009 10 6 0.001392711 0.000633153 0.001431988 11 1 -0.000410557 -0.000988297 -0.000348045 12 1 -0.000747485 0.001008871 -0.000323009 13 1 -0.000016212 0.000100662 -0.001331479 14 1 -0.000016212 0.000100662 0.001331479 15 6 0.000694357 -0.001678314 0.000457432 16 1 0.001442983 0.000124876 -0.000205877 17 6 0.000694357 -0.001678314 -0.000457432 18 1 0.001442983 0.000124876 0.000205877 19 6 -0.003402932 0.006207817 0.003133021 20 6 -0.003402932 0.006207817 -0.003133021 21 8 0.000311423 -0.004186463 -0.007507163 22 8 0.000311423 -0.004186463 0.007507163 23 8 0.003550673 0.000048261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007507163 RMS 0.002167571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008269966 RMS 0.001132698 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.25D-04 DEPred=-3.92D-04 R=-3.18D-01 Trust test=-3.18D-01 RLast= 2.03D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56923. Iteration 1 RMS(Cart)= 0.00810823 RMS(Int)= 0.00015254 Iteration 2 RMS(Cart)= 0.00012094 RMS(Int)= 0.00006625 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006625 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86444 -0.00091 0.00158 0.00000 0.00158 2.86601 R2 2.52938 0.00014 -0.00056 0.00000 -0.00056 2.52883 R3 2.05257 0.00028 -0.00008 0.00000 -0.00008 2.05250 R4 2.94150 -0.00020 -0.00086 0.00000 -0.00086 2.94064 R5 2.06080 0.00133 0.00095 0.00000 0.00095 2.06175 R6 2.95293 -0.00012 -0.00207 0.00000 -0.00207 2.95086 R7 2.86444 -0.00091 0.00158 0.00000 0.00158 2.86601 R8 2.94150 -0.00020 -0.00086 0.00000 -0.00086 2.94064 R9 2.06080 0.00133 0.00095 0.00000 0.00095 2.06175 R10 2.95293 -0.00012 -0.00207 0.00000 -0.00207 2.95086 R11 2.05257 0.00028 -0.00008 0.00000 -0.00008 2.05250 R12 2.06764 0.00112 0.00079 0.00000 0.00079 2.06843 R13 2.06377 0.00129 0.00049 0.00000 0.00049 2.06426 R14 2.94340 -0.00056 -0.00152 0.00000 -0.00153 2.94186 R15 2.06764 0.00112 0.00079 0.00000 0.00079 2.06843 R16 2.06377 0.00129 0.00049 0.00000 0.00049 2.06426 R17 2.06425 0.00141 0.00086 0.00000 0.00086 2.06512 R18 2.90664 0.00122 0.00544 0.00000 0.00545 2.91209 R19 2.87807 -0.00077 -0.00476 0.00000 -0.00476 2.87332 R20 2.06425 0.00141 0.00086 0.00000 0.00086 2.06512 R21 2.87807 -0.00077 -0.00476 0.00000 -0.00476 2.87332 R22 2.25531 0.00827 0.00293 0.00000 0.00293 2.25824 R23 2.62855 0.00154 0.00313 0.00000 0.00313 2.63168 R24 2.25531 0.00827 0.00293 0.00000 0.00293 2.25824 R25 2.62855 0.00154 0.00313 0.00000 0.00313 2.63168 A1 1.99925 0.00004 -0.00086 0.00000 -0.00086 1.99839 A2 2.12096 -0.00030 -0.00257 0.00000 -0.00257 2.11839 A3 2.16282 0.00025 0.00346 0.00000 0.00346 2.16628 A4 1.87938 -0.00030 0.00016 0.00000 0.00016 1.87954 A5 1.97614 -0.00010 -0.00242 0.00000 -0.00242 1.97372 A6 1.85819 0.00007 0.00084 0.00000 0.00084 1.85903 A7 1.93649 0.00011 -0.00101 0.00000 -0.00101 1.93548 A8 1.89557 0.00042 0.00175 0.00000 0.00176 1.89733 A9 1.91485 -0.00019 0.00089 0.00000 0.00089 1.91574 A10 1.87938 -0.00030 0.00016 0.00000 0.00016 1.87954 A11 1.97614 -0.00010 -0.00242 0.00000 -0.00242 1.97372 A12 1.85819 0.00007 0.00084 0.00000 0.00084 1.85903 A13 1.93649 0.00011 -0.00101 0.00000 -0.00101 1.93548 A14 1.89557 0.00042 0.00175 0.00000 0.00176 1.89733 A15 1.91485 -0.00019 0.00089 0.00000 0.00089 1.91574 A16 1.99925 0.00004 -0.00086 0.00000 -0.00086 1.99839 A17 2.16282 0.00025 0.00346 0.00000 0.00346 2.16628 A18 2.12096 -0.00030 -0.00257 0.00000 -0.00257 2.11839 A19 1.91816 -0.00007 -0.00026 0.00000 -0.00026 1.91790 A20 1.89625 0.00010 0.00012 0.00000 0.00012 1.89638 A21 1.91156 0.00006 -0.00030 0.00000 -0.00029 1.91127 A22 1.85998 0.00005 -0.00155 0.00000 -0.00155 1.85843 A23 1.94297 -0.00001 0.00023 0.00000 0.00023 1.94320 A24 1.93388 -0.00013 0.00172 0.00000 0.00173 1.93560 A25 1.91156 0.00006 -0.00030 0.00000 -0.00029 1.91127 A26 1.91816 -0.00007 -0.00026 0.00000 -0.00026 1.91790 A27 1.89625 0.00010 0.00012 0.00000 0.00012 1.89638 A28 1.94297 -0.00001 0.00023 0.00000 0.00023 1.94320 A29 1.93388 -0.00013 0.00172 0.00000 0.00173 1.93560 A30 1.85998 0.00005 -0.00155 0.00000 -0.00155 1.85843 A31 1.90081 0.00053 0.00188 0.00000 0.00188 1.90269 A32 1.91679 -0.00027 -0.00140 0.00000 -0.00140 1.91539 A33 1.97626 -0.00084 0.00245 0.00000 0.00246 1.97872 A34 1.97038 -0.00032 -0.00589 0.00000 -0.00588 1.96450 A35 1.87918 -0.00008 0.00151 0.00000 0.00152 1.88070 A36 1.82066 0.00095 0.00131 0.00000 0.00129 1.82195 A37 1.91679 -0.00027 -0.00140 0.00000 -0.00140 1.91539 A38 1.90081 0.00053 0.00188 0.00000 0.00188 1.90269 A39 1.97626 -0.00084 0.00245 0.00000 0.00246 1.97872 A40 1.97038 -0.00032 -0.00589 0.00000 -0.00588 1.96450 A41 1.82066 0.00095 0.00131 0.00000 0.00129 1.82195 A42 1.87918 -0.00008 0.00151 0.00000 0.00152 1.88070 A43 2.24112 0.00148 0.00362 0.00000 0.00398 2.24510 A44 1.92373 -0.00215 -0.00310 0.00000 -0.00283 1.92091 A45 2.11682 0.00076 0.00000 0.00000 0.00035 2.11717 A46 2.24112 0.00148 0.00362 0.00000 0.00398 2.24510 A47 1.92373 -0.00215 -0.00310 0.00000 -0.00283 1.92091 A48 2.11682 0.00076 0.00000 0.00000 0.00035 2.11717 A49 1.93561 0.00242 0.00351 0.00000 0.00344 1.93904 D1 -1.01074 -0.00012 -0.00083 0.00000 -0.00083 -1.01157 D2 3.12500 0.00002 0.00193 0.00000 0.00193 3.12694 D3 1.01950 0.00027 0.00171 0.00000 0.00171 1.02122 D4 2.11281 -0.00013 0.00083 0.00000 0.00083 2.11364 D5 -0.03462 0.00001 0.00358 0.00000 0.00359 -0.03104 D6 -2.14013 0.00026 0.00336 0.00000 0.00337 -2.13676 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12307 -0.00002 0.00164 0.00000 0.00163 3.12470 D9 -3.12307 0.00002 -0.00164 0.00000 -0.00163 -3.12470 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09704 0.00009 0.00107 0.00000 0.00107 3.09811 D12 -1.15722 0.00017 -0.00086 0.00000 -0.00086 -1.15808 D13 0.95734 0.00011 0.00115 0.00000 0.00115 0.95848 D14 -1.01461 -0.00017 -0.00250 0.00000 -0.00250 -1.01710 D15 1.01431 -0.00009 -0.00443 0.00000 -0.00443 1.00989 D16 3.12887 -0.00015 -0.00242 0.00000 -0.00242 3.12645 D17 1.09143 -0.00006 -0.00089 0.00000 -0.00089 1.09053 D18 3.12035 0.00002 -0.00282 0.00000 -0.00282 3.11752 D19 -1.04828 -0.00004 -0.00082 0.00000 -0.00082 -1.04909 D20 -0.96784 -0.00007 -0.00136 0.00000 -0.00137 -0.96920 D21 1.19809 -0.00029 -0.00839 0.00000 -0.00838 1.18972 D22 -2.99511 -0.00056 -0.00358 0.00000 -0.00357 -2.99867 D23 1.05154 -0.00016 0.00013 0.00000 0.00012 1.05166 D24 -3.06572 -0.00039 -0.00690 0.00000 -0.00689 -3.07260 D25 -0.97573 -0.00066 -0.00209 0.00000 -0.00208 -0.97781 D26 -3.11229 0.00012 0.00054 0.00000 0.00053 -3.11176 D27 -0.94636 -0.00010 -0.00649 0.00000 -0.00648 -0.95284 D28 1.14362 -0.00038 -0.00169 0.00000 -0.00167 1.14195 D29 1.01074 0.00012 0.00083 0.00000 0.00083 1.01157 D30 -2.11281 0.00013 -0.00083 0.00000 -0.00083 -2.11364 D31 -3.12500 -0.00002 -0.00193 0.00000 -0.00193 -3.12694 D32 0.03462 -0.00001 -0.00358 0.00000 -0.00359 0.03104 D33 -1.01950 -0.00027 -0.00171 0.00000 -0.00171 -1.02122 D34 2.14013 -0.00026 -0.00336 0.00000 -0.00337 2.13676 D35 -0.95734 -0.00011 -0.00115 0.00000 -0.00115 -0.95848 D36 -3.09704 -0.00009 -0.00107 0.00000 -0.00107 -3.09811 D37 1.15722 -0.00017 0.00086 0.00000 0.00086 1.15808 D38 -3.12887 0.00015 0.00242 0.00000 0.00242 -3.12645 D39 1.01461 0.00017 0.00250 0.00000 0.00250 1.01710 D40 -1.01431 0.00009 0.00443 0.00000 0.00443 -1.00989 D41 1.04828 0.00004 0.00082 0.00000 0.00082 1.04909 D42 -1.09143 0.00006 0.00089 0.00000 0.00089 -1.09053 D43 -3.12035 -0.00002 0.00282 0.00000 0.00282 -3.11752 D44 -1.19809 0.00029 0.00839 0.00000 0.00838 -1.18972 D45 0.96784 0.00007 0.00136 0.00000 0.00137 0.96920 D46 2.99511 0.00056 0.00358 0.00000 0.00357 2.99867 D47 3.06572 0.00039 0.00690 0.00000 0.00689 3.07260 D48 -1.05154 0.00016 -0.00013 0.00000 -0.00012 -1.05166 D49 0.97573 0.00066 0.00209 0.00000 0.00208 0.97781 D50 0.94636 0.00010 0.00649 0.00000 0.00648 0.95284 D51 3.11229 -0.00012 -0.00054 0.00000 -0.00053 3.11176 D52 -1.14362 0.00038 0.00169 0.00000 0.00167 -1.14195 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12487 -0.00005 -0.00037 0.00000 -0.00037 2.12450 D55 -2.09166 -0.00008 -0.00104 0.00000 -0.00104 -2.09270 D56 -2.12487 0.00005 0.00037 0.00000 0.00037 -2.12450 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06666 -0.00003 -0.00067 0.00000 -0.00067 2.06599 D59 2.09166 0.00008 0.00104 0.00000 0.00104 2.09270 D60 -2.06666 0.00003 0.00067 0.00000 0.00067 -2.06599 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12489 -0.00027 0.00259 0.00000 0.00260 -2.12229 D64 2.12320 -0.00058 0.00293 0.00000 0.00293 2.12613 D65 2.12489 0.00027 -0.00259 0.00000 -0.00260 2.12229 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03510 -0.00031 0.00034 0.00000 0.00033 -2.03477 D68 -2.12320 0.00058 -0.00293 0.00000 -0.00293 -2.12613 D69 2.03510 0.00031 -0.00034 0.00000 -0.00033 2.03477 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.01433 0.00130 0.03588 0.00000 0.03585 1.05018 D72 -2.06793 -0.00061 -0.01927 0.00000 -0.01929 -2.08721 D73 -1.08799 0.00121 0.03094 0.00000 0.03091 -1.05708 D74 2.11294 -0.00070 -0.02421 0.00000 -0.02423 2.08871 D75 3.09771 0.00113 0.03634 0.00000 0.03630 3.13400 D76 0.01545 -0.00078 -0.01881 0.00000 -0.01885 -0.00339 D77 -1.01433 -0.00130 -0.03588 0.00000 -0.03585 -1.05018 D78 2.06793 0.00061 0.01927 0.00000 0.01929 2.08721 D79 -3.09771 -0.00113 -0.03634 0.00000 -0.03630 -3.13400 D80 -0.01545 0.00078 0.01881 0.00000 0.01885 0.00339 D81 1.08799 -0.00121 -0.03094 0.00000 -0.03091 1.05708 D82 -2.11294 0.00070 0.02421 0.00000 0.02423 -2.08871 D83 -0.02641 0.00130 0.03221 0.00000 0.03221 0.00581 D84 -3.11359 -0.00049 -0.01826 0.00000 -0.01836 -3.13195 D85 0.02641 -0.00130 -0.03221 0.00000 -0.03221 -0.00581 D86 3.11359 0.00049 0.01826 0.00000 0.01836 3.13195 Item Value Threshold Converged? Maximum Force 0.008270 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.043825 0.001800 NO RMS Displacement 0.008092 0.001200 NO Predicted change in Energy=-1.663945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664837 2.348250 0.669099 2 6 0 0.031781 1.121929 1.298017 3 6 0 0.031781 1.121929 -1.298017 4 6 0 0.664837 2.348250 -0.669099 5 1 0 1.063745 3.154109 1.278322 6 1 0 1.063745 3.154109 -1.278322 7 6 0 -1.431888 1.026227 0.778384 8 1 0 -1.910277 0.125890 1.176646 9 1 0 -1.997262 1.875767 1.168101 10 6 0 -1.431888 1.026227 -0.778384 11 1 0 -1.910277 0.125890 -1.176646 12 1 0 -1.997262 1.875767 -1.168101 13 1 0 0.057174 1.139053 -2.388619 14 1 0 0.057174 1.139053 2.388619 15 6 0 0.832168 -0.110744 -0.770505 16 1 0 1.841072 -0.086123 -1.189725 17 6 0 0.832168 -0.110744 0.770505 18 1 0 1.841072 -0.086123 1.189725 19 6 0 0.205414 -1.443519 -1.148379 20 6 0 0.205414 -1.443519 1.148379 21 8 0 -0.009822 -1.884569 -2.237966 22 8 0 -0.009822 -1.884569 2.237966 23 8 0 -0.125818 -2.158303 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516629 0.000000 3 C 2.402950 2.596035 0.000000 4 C 1.338197 2.402950 1.516629 0.000000 5 H 1.086135 2.279275 3.439801 2.144990 0.000000 6 H 2.144990 3.439801 2.279275 1.086135 2.556644 7 C 2.481118 1.556118 2.542229 2.870402 3.317530 8 H 3.439143 2.185958 3.299643 3.869997 4.245616 9 H 2.749367 2.168448 3.281315 3.268841 3.319047 10 C 2.870402 2.542229 1.556118 2.481118 3.871189 11 H 3.869997 3.299643 2.185958 3.439143 4.903243 12 H 3.268841 3.281315 2.168448 2.749367 4.121760 13 H 3.343808 3.686764 1.091031 2.188187 4.303498 14 H 2.188187 1.091031 3.686764 3.343808 2.511254 15 C 2.854315 2.537497 1.561529 2.466767 3.861423 16 H 3.280995 3.304813 2.178222 2.753317 4.146637 17 C 2.466767 1.561529 2.537497 2.854315 3.312216 18 H 2.753317 2.178222 3.304813 3.280995 3.333345 19 C 4.229872 3.549159 2.575668 3.849454 5.269136 20 C 3.849454 2.575668 3.549159 4.229872 4.678868 21 O 5.179088 4.641545 3.150280 4.564348 6.237396 22 O 4.564348 3.150280 4.641545 5.179088 5.240395 23 O 4.624051 3.531233 3.531233 4.624051 5.592038 6 7 8 9 10 6 H 0.000000 7 C 3.871189 0.000000 8 H 4.903243 1.094567 0.000000 9 H 4.121760 1.092359 1.752059 0.000000 10 C 3.317530 1.556767 2.204904 2.197765 0.000000 11 H 4.245616 2.204904 2.353292 2.927025 1.094567 12 H 3.319047 2.197765 2.927025 2.336202 1.092359 13 H 2.511254 3.501420 4.196246 4.172974 2.196109 14 H 4.303498 2.196109 2.523142 2.500624 3.501420 15 C 3.312216 2.969463 3.371706 3.963597 2.533519 16 H 3.333345 3.977819 4.440415 4.913366 3.481205 17 C 3.861423 2.533519 2.782436 3.479941 2.969463 18 H 4.146637 3.481205 3.757358 4.310718 3.977819 19 C 4.678868 3.534518 3.513536 4.608203 2.986185 20 C 5.269136 2.986185 2.634387 3.983696 3.534518 21 O 5.240395 4.426440 4.394684 5.448976 3.553222 22 O 6.237396 3.553222 2.963119 4.385734 4.426440 23 O 5.592038 3.528871 3.128310 4.597878 3.528871 11 12 13 14 15 11 H 0.000000 12 H 1.752059 0.000000 13 H 2.523142 2.500624 0.000000 14 H 4.196246 4.172974 4.777238 0.000000 15 C 2.782436 3.479941 2.186527 3.484634 0.000000 16 H 3.757358 4.310718 2.474004 4.181853 1.092812 17 C 3.371706 3.963597 3.484634 2.186527 1.541010 18 H 4.440415 4.913366 4.181853 2.474004 2.204767 19 C 2.634387 3.983696 2.868771 4.382010 1.520493 20 C 3.513536 4.608203 4.382010 2.868771 2.418931 21 O 2.963119 4.385734 3.028114 5.527393 2.451294 22 O 4.394684 5.448976 5.527393 3.028114 3.592534 23 O 3.128310 4.597878 4.075726 4.075726 2.388286 16 17 18 19 20 16 H 0.000000 17 C 2.204767 0.000000 18 H 2.379450 1.092812 0.000000 19 C 2.125938 2.418931 3.159847 0.000000 20 C 3.159847 1.520493 2.125938 2.296759 0.000000 21 O 2.785503 3.592534 4.290604 1.195011 3.421723 22 O 4.290604 2.451294 2.785503 3.421723 1.195011 23 O 3.094840 2.388286 3.094840 1.392625 1.392625 21 22 23 21 O 0.000000 22 O 4.475933 0.000000 23 O 2.257627 2.257627 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686362 2.337086 0.669099 2 6 0 0.038882 1.118318 1.298017 3 6 0 0.038882 1.118318 -1.298017 4 6 0 0.686362 2.337086 -0.669099 5 1 0 1.094749 3.138182 1.278322 6 1 0 1.094749 3.138182 -1.278322 7 6 0 -1.425814 1.039891 0.778384 8 1 0 -1.914792 0.145260 1.176646 9 1 0 -1.981127 1.896043 1.168101 10 6 0 -1.425814 1.039891 -0.778384 11 1 0 -1.914792 0.145260 -1.176646 12 1 0 -1.981127 1.896043 -1.168101 13 1 0 0.064475 1.135142 -2.388619 14 1 0 0.064475 1.135142 2.388619 15 6 0 0.824671 -0.123712 -0.770505 16 1 0 1.833795 -0.110995 -1.189725 17 6 0 0.824671 -0.123712 0.770505 18 1 0 1.833795 -0.110995 1.189725 19 6 0 0.182237 -1.449000 -1.148379 20 6 0 0.182237 -1.449000 1.148379 21 8 0 -0.038188 -1.887479 -2.237966 22 8 0 -0.038188 -1.887479 2.237966 23 8 0 -0.157405 -2.159826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723418 0.9065279 0.6735291 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5467933438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.33D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001418 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001859 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") 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") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755717388 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529785 -0.000947002 0.000839612 2 6 -0.000315373 0.000262298 -0.001653237 3 6 -0.000315373 0.000262298 0.001653237 4 6 -0.000529785 -0.000947002 -0.000839612 5 1 0.000129451 0.000229094 0.000143660 6 1 0.000129451 0.000229094 -0.000143660 7 6 0.001186263 0.000366719 -0.001031675 8 1 -0.000331707 -0.000958514 0.000237770 9 1 -0.000628996 0.000959178 0.000141898 10 6 0.001186263 0.000366719 0.001031675 11 1 -0.000331707 -0.000958514 -0.000237770 12 1 -0.000628996 0.000959178 -0.000141898 13 1 0.000017650 -0.000022473 -0.001076691 14 1 0.000017650 -0.000022473 0.001076691 15 6 -0.000629180 0.000245936 0.001738462 16 1 0.000882853 -0.000223109 -0.000591927 17 6 -0.000629180 0.000245936 -0.001738462 18 1 0.000882853 -0.000223109 0.000591927 19 6 0.001280674 0.001214893 0.002162543 20 6 0.001280674 0.001214893 -0.002162543 21 8 -0.001130270 -0.001876992 -0.004510470 22 8 -0.001130270 -0.001876992 0.004510470 23 8 0.000136841 0.001499946 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510470 RMS 0.001201341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005009154 RMS 0.000670976 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00624 0.00862 0.01129 0.01250 Eigenvalues --- 0.01711 0.01922 0.02002 0.02676 0.03143 Eigenvalues --- 0.03550 0.03773 0.04171 0.04418 0.04443 Eigenvalues --- 0.04985 0.05064 0.05181 0.05219 0.05533 Eigenvalues --- 0.05698 0.06188 0.07610 0.07829 0.07843 Eigenvalues --- 0.07919 0.08538 0.08790 0.09413 0.10653 Eigenvalues --- 0.12136 0.15398 0.15831 0.16011 0.19157 Eigenvalues --- 0.21940 0.23252 0.24735 0.25000 0.26316 Eigenvalues --- 0.26782 0.27547 0.28796 0.28804 0.29189 Eigenvalues --- 0.29867 0.30927 0.31263 0.31467 0.31498 Eigenvalues --- 0.31500 0.31580 0.31648 0.31717 0.31762 Eigenvalues --- 0.32679 0.34447 0.34477 0.41991 0.44597 Eigenvalues --- 0.50579 0.95459 1.01393 RFO step: Lambda=-1.23758486D-04 EMin= 4.23828860D-03 Quartic linear search produced a step of -0.00187. Iteration 1 RMS(Cart)= 0.00180765 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86601 -0.00099 0.00000 -0.00243 -0.00243 2.86358 R2 2.52883 0.00039 0.00000 0.00104 0.00103 2.52986 R3 2.05250 0.00030 0.00000 0.00080 0.00080 2.05330 R4 2.94064 -0.00024 0.00000 -0.00115 -0.00115 2.93949 R5 2.06175 0.00108 0.00000 0.00309 0.00310 2.06485 R6 2.95086 0.00016 0.00000 -0.00005 -0.00005 2.95081 R7 2.86601 -0.00099 0.00000 -0.00243 -0.00243 2.86358 R8 2.94064 -0.00024 0.00000 -0.00115 -0.00115 2.93949 R9 2.06175 0.00108 0.00000 0.00309 0.00310 2.06485 R10 2.95086 0.00016 0.00000 -0.00005 -0.00005 2.95081 R11 2.05250 0.00030 0.00000 0.00080 0.00080 2.05330 R12 2.06843 0.00102 0.00000 0.00294 0.00294 2.07137 R13 2.06426 0.00112 0.00000 0.00322 0.00322 2.06748 R14 2.94186 -0.00066 0.00000 -0.00270 -0.00270 2.93916 R15 2.06843 0.00102 0.00000 0.00294 0.00294 2.07137 R16 2.06426 0.00112 0.00000 0.00322 0.00322 2.06748 R17 2.06512 0.00104 0.00000 0.00308 0.00308 2.06820 R18 2.91209 0.00017 0.00001 -0.00034 -0.00033 2.91175 R19 2.87332 0.00016 -0.00001 0.00018 0.00018 2.87349 R20 2.06512 0.00104 0.00000 0.00308 0.00308 2.06820 R21 2.87332 0.00016 -0.00001 0.00018 0.00018 2.87349 R22 2.25824 0.00501 0.00000 0.00453 0.00453 2.26277 R23 2.63168 0.00047 0.00000 0.00113 0.00114 2.63282 R24 2.25824 0.00501 0.00000 0.00453 0.00453 2.26277 R25 2.63168 0.00047 0.00000 0.00113 0.00114 2.63282 A1 1.99839 -0.00001 0.00000 -0.00026 -0.00026 1.99813 A2 2.11839 0.00003 0.00000 0.00006 0.00006 2.11845 A3 2.16628 -0.00003 0.00000 0.00020 0.00020 2.16648 A4 1.87954 -0.00016 0.00000 -0.00079 -0.00079 1.87876 A5 1.97372 -0.00002 0.00000 0.00011 0.00011 1.97383 A6 1.85903 0.00005 0.00000 -0.00062 -0.00062 1.85841 A7 1.93548 0.00006 0.00000 -0.00015 -0.00015 1.93533 A8 1.89733 0.00020 0.00000 0.00194 0.00195 1.89927 A9 1.91574 -0.00012 0.00000 -0.00042 -0.00042 1.91532 A10 1.87954 -0.00016 0.00000 -0.00079 -0.00079 1.87876 A11 1.97372 -0.00002 0.00000 0.00011 0.00011 1.97383 A12 1.85903 0.00005 0.00000 -0.00062 -0.00062 1.85841 A13 1.93548 0.00006 0.00000 -0.00015 -0.00015 1.93533 A14 1.89733 0.00020 0.00000 0.00194 0.00195 1.89927 A15 1.91574 -0.00012 0.00000 -0.00042 -0.00042 1.91532 A16 1.99839 -0.00001 0.00000 -0.00026 -0.00026 1.99813 A17 2.16628 -0.00003 0.00000 0.00020 0.00020 2.16648 A18 2.11839 0.00003 0.00000 0.00006 0.00006 2.11845 A19 1.91790 -0.00006 0.00000 -0.00039 -0.00039 1.91751 A20 1.89638 0.00013 0.00000 0.00122 0.00122 1.89760 A21 1.91127 0.00006 0.00000 0.00020 0.00020 1.91147 A22 1.85843 0.00011 0.00000 0.00142 0.00142 1.85985 A23 1.94320 -0.00007 0.00000 -0.00088 -0.00088 1.94232 A24 1.93560 -0.00017 0.00000 -0.00150 -0.00150 1.93410 A25 1.91127 0.00006 0.00000 0.00020 0.00020 1.91147 A26 1.91790 -0.00006 0.00000 -0.00039 -0.00039 1.91751 A27 1.89638 0.00013 0.00000 0.00122 0.00122 1.89760 A28 1.94320 -0.00007 0.00000 -0.00088 -0.00088 1.94232 A29 1.93560 -0.00017 0.00000 -0.00150 -0.00150 1.93410 A30 1.85843 0.00011 0.00000 0.00142 0.00142 1.85985 A31 1.90269 0.00022 0.00000 0.00081 0.00081 1.90350 A32 1.91539 -0.00013 0.00000 -0.00035 -0.00036 1.91504 A33 1.97872 -0.00040 0.00000 -0.00189 -0.00188 1.97684 A34 1.96450 0.00004 -0.00001 0.00141 0.00141 1.96591 A35 1.88070 -0.00021 0.00000 -0.00160 -0.00160 1.87910 A36 1.82195 0.00048 0.00000 0.00161 0.00161 1.82356 A37 1.91539 -0.00013 0.00000 -0.00035 -0.00036 1.91504 A38 1.90269 0.00022 0.00000 0.00081 0.00081 1.90350 A39 1.97872 -0.00040 0.00000 -0.00189 -0.00188 1.97684 A40 1.96450 0.00004 -0.00001 0.00141 0.00141 1.96591 A41 1.82195 0.00048 0.00000 0.00161 0.00161 1.82356 A42 1.88070 -0.00021 0.00000 -0.00160 -0.00160 1.87910 A43 2.24510 0.00075 0.00000 0.00322 0.00322 2.24831 A44 1.92091 -0.00120 0.00000 -0.00388 -0.00390 1.91701 A45 2.11717 0.00045 0.00000 0.00065 0.00064 2.11781 A46 2.24510 0.00075 0.00000 0.00322 0.00322 2.24831 A47 1.92091 -0.00120 0.00000 -0.00388 -0.00390 1.91701 A48 2.11717 0.00045 0.00000 0.00065 0.00064 2.11781 A49 1.93904 0.00145 0.00001 0.00459 0.00459 1.94363 D1 -1.01157 -0.00004 0.00000 -0.00049 -0.00050 -1.01207 D2 3.12694 0.00001 0.00000 0.00018 0.00018 3.12712 D3 1.02122 0.00014 0.00000 0.00106 0.00106 1.02228 D4 2.11364 -0.00006 0.00000 -0.00038 -0.00038 2.11326 D5 -0.03104 -0.00001 0.00001 0.00030 0.00030 -0.03074 D6 -2.13676 0.00012 0.00000 0.00117 0.00118 -2.13558 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12470 -0.00002 0.00000 0.00012 0.00012 3.12482 D9 -3.12470 0.00002 0.00000 -0.00012 -0.00012 -3.12482 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09811 -0.00001 0.00000 -0.00051 -0.00051 3.09761 D12 -1.15808 0.00016 0.00000 0.00167 0.00167 -1.15641 D13 0.95848 0.00007 0.00000 0.00071 0.00071 0.95920 D14 -1.01710 -0.00011 0.00000 -0.00100 -0.00100 -1.01810 D15 1.00989 0.00006 -0.00001 0.00118 0.00118 1.01106 D16 3.12645 -0.00002 0.00000 0.00022 0.00022 3.12667 D17 1.09053 -0.00009 0.00000 -0.00036 -0.00036 1.09018 D18 3.11752 0.00008 0.00000 0.00182 0.00182 3.11934 D19 -1.04909 -0.00001 0.00000 0.00086 0.00086 -1.04823 D20 -0.96920 -0.00005 0.00000 -0.00093 -0.00093 -0.97014 D21 1.18972 0.00005 -0.00001 0.00114 0.00113 1.19084 D22 -2.99867 -0.00032 -0.00001 -0.00155 -0.00155 -3.00023 D23 1.05166 -0.00012 0.00000 -0.00122 -0.00122 1.05045 D24 -3.07260 -0.00001 -0.00001 0.00085 0.00084 -3.07176 D25 -0.97781 -0.00038 0.00000 -0.00184 -0.00184 -0.97964 D26 -3.11176 0.00000 0.00000 -0.00044 -0.00044 -3.11220 D27 -0.95284 0.00011 -0.00001 0.00163 0.00162 -0.95122 D28 1.14195 -0.00026 0.00000 -0.00106 -0.00106 1.14090 D29 1.01157 0.00004 0.00000 0.00049 0.00050 1.01207 D30 -2.11364 0.00006 0.00000 0.00038 0.00038 -2.11326 D31 -3.12694 -0.00001 0.00000 -0.00018 -0.00018 -3.12712 D32 0.03104 0.00001 -0.00001 -0.00030 -0.00030 0.03074 D33 -1.02122 -0.00014 0.00000 -0.00106 -0.00106 -1.02228 D34 2.13676 -0.00012 0.00000 -0.00117 -0.00118 2.13558 D35 -0.95848 -0.00007 0.00000 -0.00071 -0.00071 -0.95920 D36 -3.09811 0.00001 0.00000 0.00051 0.00051 -3.09761 D37 1.15808 -0.00016 0.00000 -0.00167 -0.00167 1.15641 D38 -3.12645 0.00002 0.00000 -0.00022 -0.00022 -3.12667 D39 1.01710 0.00011 0.00000 0.00100 0.00100 1.01810 D40 -1.00989 -0.00006 0.00001 -0.00118 -0.00118 -1.01106 D41 1.04909 0.00001 0.00000 -0.00086 -0.00086 1.04823 D42 -1.09053 0.00009 0.00000 0.00036 0.00036 -1.09018 D43 -3.11752 -0.00008 0.00000 -0.00182 -0.00182 -3.11934 D44 -1.18972 -0.00005 0.00001 -0.00114 -0.00113 -1.19084 D45 0.96920 0.00005 0.00000 0.00093 0.00093 0.97014 D46 2.99867 0.00032 0.00001 0.00155 0.00155 3.00023 D47 3.07260 0.00001 0.00001 -0.00085 -0.00084 3.07176 D48 -1.05166 0.00012 0.00000 0.00122 0.00122 -1.05045 D49 0.97781 0.00038 0.00000 0.00184 0.00184 0.97964 D50 0.95284 -0.00011 0.00001 -0.00163 -0.00162 0.95122 D51 3.11176 0.00000 0.00000 0.00044 0.00044 3.11220 D52 -1.14195 0.00026 0.00000 0.00106 0.00106 -1.14090 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12450 -0.00008 0.00000 -0.00093 -0.00093 2.12356 D55 -2.09270 -0.00010 0.00000 -0.00070 -0.00070 -2.09340 D56 -2.12450 0.00008 0.00000 0.00093 0.00093 -2.12356 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06599 -0.00002 0.00000 0.00023 0.00023 2.06622 D59 2.09270 0.00010 0.00000 0.00070 0.00070 2.09340 D60 -2.06599 0.00002 0.00000 -0.00023 -0.00023 -2.06622 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12229 -0.00021 0.00000 -0.00174 -0.00174 -2.12403 D64 2.12613 -0.00027 0.00000 -0.00149 -0.00148 2.12464 D65 2.12229 0.00021 0.00000 0.00174 0.00174 2.12403 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03477 -0.00005 0.00000 0.00026 0.00025 -2.03452 D68 -2.12613 0.00027 0.00000 0.00149 0.00148 -2.12464 D69 2.03477 0.00005 0.00000 -0.00026 -0.00025 2.03452 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.05018 -0.00010 0.00005 -0.00232 -0.00228 1.04791 D72 -2.08721 0.00015 -0.00003 0.00390 0.00387 -2.08334 D73 -1.05708 0.00002 0.00004 -0.00105 -0.00101 -1.05809 D74 2.08871 0.00027 -0.00003 0.00518 0.00514 2.09385 D75 3.13400 -0.00017 0.00005 -0.00274 -0.00269 3.13131 D76 -0.00339 0.00008 -0.00003 0.00349 0.00345 0.00006 D77 -1.05018 0.00010 -0.00005 0.00232 0.00228 -1.04791 D78 2.08721 -0.00015 0.00003 -0.00390 -0.00387 2.08334 D79 -3.13400 0.00017 -0.00005 0.00274 0.00269 -3.13131 D80 0.00339 -0.00008 0.00003 -0.00349 -0.00345 -0.00006 D81 1.05708 -0.00002 -0.00004 0.00105 0.00101 1.05809 D82 -2.08871 -0.00027 0.00003 -0.00518 -0.00514 -2.09385 D83 0.00581 -0.00013 0.00005 -0.00596 -0.00592 -0.00011 D84 -3.13195 0.00010 -0.00003 -0.00027 -0.00031 -3.13226 D85 -0.00581 0.00013 -0.00005 0.00596 0.00592 0.00011 D86 3.13195 -0.00010 0.00003 0.00027 0.00031 3.13226 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.009001 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-6.190643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663857 2.346733 0.669372 2 6 0 0.031522 1.121171 1.297395 3 6 0 0.031522 1.121171 -1.297395 4 6 0 0.663857 2.346733 -0.669372 5 1 0 1.062789 3.152833 1.279016 6 1 0 1.062789 3.152833 -1.279016 7 6 0 -1.431549 1.026741 0.777668 8 1 0 -1.910697 0.124769 1.175595 9 1 0 -1.998013 1.878172 1.166463 10 6 0 -1.431549 1.026741 -0.777668 11 1 0 -1.910697 0.124769 -1.175595 12 1 0 -1.998013 1.878172 -1.166463 13 1 0 0.056599 1.138050 -2.389646 14 1 0 0.056599 1.138050 2.389646 15 6 0 0.833784 -0.110478 -0.770417 16 1 0 1.843609 -0.086127 -1.191683 17 6 0 0.833784 -0.110478 0.770417 18 1 0 1.843609 -0.086127 1.191683 19 6 0 0.207204 -1.442760 -1.150683 20 6 0 0.207204 -1.442760 1.150683 21 8 0 -0.011486 -1.885217 -2.241642 22 8 0 -0.011486 -1.885217 2.241642 23 8 0 -0.127169 -2.153540 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515343 0.000000 3 C 2.402088 2.594790 0.000000 4 C 1.338745 2.402088 1.515343 0.000000 5 H 1.086559 2.278487 3.439340 2.145964 0.000000 6 H 2.145964 3.439340 2.278487 1.086559 2.558032 7 C 2.478878 1.555510 2.540745 2.868281 3.315621 8 H 3.438272 2.186291 3.298593 3.869025 4.245172 9 H 2.748126 2.170071 3.280650 3.267322 3.317520 10 C 2.868281 2.540745 1.555510 2.478878 3.869359 11 H 3.869025 3.298593 2.186291 3.438272 4.902643 12 H 3.267322 3.280650 2.170071 2.748126 4.119907 13 H 3.344738 3.687165 1.092669 2.188383 4.304748 14 H 2.188383 1.092669 3.687165 3.344738 2.511029 15 C 2.853025 2.537012 1.561502 2.465151 3.860287 16 H 3.282400 3.307073 2.180000 2.753803 4.147878 17 C 2.465151 1.561502 2.537012 2.853025 3.310637 18 H 2.753803 2.180000 3.307073 3.282400 3.332892 19 C 4.228640 3.549323 2.574127 3.847136 5.268296 20 C 3.847136 2.574127 3.549323 4.228640 4.676320 21 O 5.180685 4.643813 3.151479 4.564814 6.239475 22 O 4.564814 3.151479 4.643813 5.180685 5.240483 23 O 4.618034 3.525925 3.525925 4.618034 5.586544 6 7 8 9 10 6 H 0.000000 7 C 3.869359 0.000000 8 H 4.902643 1.096121 0.000000 9 H 4.119907 1.094065 1.755600 0.000000 10 C 3.315621 1.555337 2.204172 2.196694 0.000000 11 H 4.245172 2.204172 2.351191 2.926992 1.096121 12 H 3.317520 2.196694 2.926992 2.332925 1.094065 13 H 2.511029 3.501265 4.196182 4.173143 2.196690 14 H 4.304748 2.196690 2.524066 2.503076 3.501265 15 C 3.310637 2.970113 3.372607 3.965515 2.534769 16 H 3.332892 3.980387 4.443343 4.917050 3.483754 17 C 3.860287 2.534769 2.784185 3.482909 2.970113 18 H 4.147878 3.483754 3.760259 4.314762 3.980387 19 C 4.676320 3.535886 3.514858 4.610937 2.987154 20 C 5.268296 2.987154 2.635009 3.986455 3.535886 21 O 5.240483 4.428579 4.395971 5.452025 3.555179 22 O 6.239475 3.555179 2.963698 4.389237 4.428579 23 O 5.586544 3.524253 3.123089 4.595149 3.524253 11 12 13 14 15 11 H 0.000000 12 H 1.755600 0.000000 13 H 2.524066 2.503076 0.000000 14 H 4.196182 4.173143 4.779293 0.000000 15 C 2.784185 3.482909 2.187406 3.485518 0.000000 16 H 3.760259 4.314762 2.475305 4.185443 1.094443 17 C 3.372607 3.965515 3.485518 2.187406 1.540833 18 H 4.443343 4.917050 4.185443 2.475305 2.206847 19 C 2.635009 3.986455 2.866757 4.383743 1.520586 20 C 3.514858 4.610937 4.383743 2.866757 2.420373 21 O 2.963698 4.389237 3.027654 5.531150 2.455338 22 O 4.395971 5.452025 5.531150 3.027654 3.596760 23 O 3.123089 4.595149 4.071701 4.071701 2.385598 16 17 18 19 20 16 H 0.000000 17 C 2.206847 0.000000 18 H 2.383366 1.094443 0.000000 19 C 2.126019 2.420373 3.163061 0.000000 20 C 3.163061 1.520586 2.126019 2.301367 0.000000 21 O 2.789358 3.596760 4.297188 1.197408 3.428041 22 O 4.297188 2.455338 2.789358 3.428041 1.197408 23 O 3.094879 2.385598 3.094879 1.393229 1.393229 21 22 23 21 O 0.000000 22 O 4.483285 0.000000 23 O 2.260606 2.260606 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685838 2.335284 0.669372 2 6 0 0.038883 1.117376 1.297395 3 6 0 0.038883 1.117376 -1.297395 4 6 0 0.685838 2.335284 -0.669372 5 1 0 1.094388 3.136552 1.279016 6 1 0 1.094388 3.136552 -1.279016 7 6 0 -1.425214 1.040461 0.777668 8 1 0 -1.915121 0.144288 1.175595 9 1 0 -1.981448 1.898611 1.166463 10 6 0 -1.425214 1.040461 -0.777668 11 1 0 -1.915121 0.144288 -1.175595 12 1 0 -1.981448 1.898611 -1.166463 13 1 0 0.064160 1.133954 -2.389646 14 1 0 0.064160 1.133954 2.389646 15 6 0 0.826349 -0.123785 -0.770417 16 1 0 1.836393 -0.111520 -1.191683 17 6 0 0.826349 -0.123785 0.770417 18 1 0 1.836393 -0.111520 1.191683 19 6 0 0.183870 -1.448474 -1.150683 20 6 0 0.183870 -1.448474 1.150683 21 8 0 -0.040099 -1.888282 -2.241642 22 8 0 -0.040099 -1.888282 2.241642 23 8 0 -0.158985 -2.155201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702248 0.9072291 0.6734255 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.3786634361 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.32D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755782804 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095720 -0.000112901 0.000245511 2 6 -0.000158452 0.000309784 -0.000137267 3 6 -0.000158452 0.000309784 0.000137267 4 6 -0.000095720 -0.000112901 -0.000245511 5 1 0.000035375 0.000043528 -0.000069128 6 1 0.000035375 0.000043528 0.000069128 7 6 0.000063184 0.000014562 0.000003050 8 1 -0.000022871 -0.000009925 0.000010280 9 1 0.000024795 -0.000024774 0.000020982 10 6 0.000063184 0.000014562 -0.000003050 11 1 -0.000022871 -0.000009925 -0.000010280 12 1 0.000024795 -0.000024774 -0.000020982 13 1 0.000007246 -0.000054618 -0.000016917 14 1 0.000007246 -0.000054618 0.000016917 15 6 0.000231772 -0.000197540 0.000595414 16 1 -0.000028137 0.000026370 -0.000068128 17 6 0.000231772 -0.000197540 -0.000595414 18 1 -0.000028137 0.000026370 0.000068128 19 6 -0.000023481 0.000097217 0.000267998 20 6 -0.000023481 0.000097217 -0.000267998 21 8 -0.000052219 -0.000223172 -0.000316299 22 8 -0.000052219 -0.000223172 0.000316299 23 8 0.000037017 0.000262941 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595414 RMS 0.000167072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380400 RMS 0.000068584 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -6.54D-05 DEPred=-6.19D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 4.2426D-01 6.9416D-02 Trust test= 1.06D+00 RLast= 2.31D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00424 0.00623 0.00862 0.01112 0.01251 Eigenvalues --- 0.01712 0.01924 0.01998 0.02646 0.03142 Eigenvalues --- 0.03556 0.03786 0.04170 0.04356 0.04439 Eigenvalues --- 0.04988 0.05068 0.05187 0.05229 0.05581 Eigenvalues --- 0.05700 0.06181 0.07612 0.07832 0.07868 Eigenvalues --- 0.07921 0.08509 0.08798 0.09421 0.10649 Eigenvalues --- 0.12108 0.15338 0.15829 0.16011 0.19146 Eigenvalues --- 0.21650 0.23406 0.24730 0.24999 0.26301 Eigenvalues --- 0.26749 0.26782 0.28802 0.29040 0.29542 Eigenvalues --- 0.29872 0.31112 0.31451 0.31467 0.31498 Eigenvalues --- 0.31502 0.31648 0.31665 0.31729 0.31762 Eigenvalues --- 0.33249 0.34447 0.34523 0.42160 0.44608 Eigenvalues --- 0.50532 0.95459 0.97816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.40302401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06244 -0.06244 Iteration 1 RMS(Cart)= 0.00058768 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86358 -0.00013 -0.00015 -0.00042 -0.00057 2.86301 R2 2.52986 0.00006 0.00006 0.00013 0.00019 2.53005 R3 2.05330 0.00001 0.00005 0.00000 0.00005 2.05334 R4 2.93949 -0.00008 -0.00007 -0.00021 -0.00028 2.93920 R5 2.06485 0.00002 0.00019 -0.00010 0.00009 2.06494 R6 2.95081 0.00023 0.00000 0.00094 0.00094 2.95175 R7 2.86358 -0.00013 -0.00015 -0.00042 -0.00057 2.86301 R8 2.93949 -0.00008 -0.00007 -0.00021 -0.00028 2.93920 R9 2.06485 0.00002 0.00019 -0.00010 0.00009 2.06494 R10 2.95081 0.00023 0.00000 0.00094 0.00094 2.95175 R11 2.05330 0.00001 0.00005 0.00000 0.00005 2.05334 R12 2.07137 0.00002 0.00018 -0.00007 0.00011 2.07148 R13 2.06748 -0.00002 0.00020 -0.00022 -0.00002 2.06746 R14 2.93916 -0.00003 -0.00017 0.00009 -0.00007 2.93909 R15 2.07137 0.00002 0.00018 -0.00007 0.00011 2.07148 R16 2.06748 -0.00002 0.00020 -0.00022 -0.00002 2.06746 R17 2.06820 0.00000 0.00019 -0.00015 0.00004 2.06824 R18 2.91175 -0.00033 -0.00002 -0.00164 -0.00166 2.91009 R19 2.87349 0.00005 0.00001 0.00041 0.00042 2.87392 R20 2.06820 0.00000 0.00019 -0.00015 0.00004 2.06824 R21 2.87349 0.00005 0.00001 0.00041 0.00042 2.87392 R22 2.26277 0.00038 0.00028 0.00014 0.00042 2.26319 R23 2.63282 -0.00014 0.00007 -0.00053 -0.00046 2.63237 R24 2.26277 0.00038 0.00028 0.00014 0.00042 2.26319 R25 2.63282 -0.00014 0.00007 -0.00053 -0.00046 2.63237 A1 1.99813 -0.00002 -0.00002 -0.00016 -0.00018 1.99795 A2 2.11845 0.00010 0.00000 0.00085 0.00086 2.11931 A3 2.16648 -0.00008 0.00001 -0.00069 -0.00067 2.16581 A4 1.87876 0.00001 -0.00005 0.00016 0.00011 1.87887 A5 1.97383 0.00000 0.00001 0.00037 0.00037 1.97421 A6 1.85841 0.00002 -0.00004 0.00027 0.00023 1.85864 A7 1.93533 -0.00001 -0.00001 -0.00008 -0.00009 1.93525 A8 1.89927 0.00000 0.00012 -0.00007 0.00005 1.89933 A9 1.91532 -0.00002 -0.00003 -0.00064 -0.00067 1.91465 A10 1.87876 0.00001 -0.00005 0.00016 0.00011 1.87887 A11 1.97383 0.00000 0.00001 0.00037 0.00037 1.97421 A12 1.85841 0.00002 -0.00004 0.00027 0.00023 1.85864 A13 1.93533 -0.00001 -0.00001 -0.00008 -0.00009 1.93525 A14 1.89927 0.00000 0.00012 -0.00007 0.00005 1.89933 A15 1.91532 -0.00002 -0.00003 -0.00064 -0.00067 1.91465 A16 1.99813 -0.00002 -0.00002 -0.00016 -0.00018 1.99795 A17 2.16648 -0.00008 0.00001 -0.00069 -0.00067 2.16581 A18 2.11845 0.00010 0.00000 0.00085 0.00086 2.11931 A19 1.91751 0.00002 -0.00002 0.00019 0.00016 1.91768 A20 1.89760 -0.00002 0.00008 -0.00027 -0.00019 1.89740 A21 1.91147 -0.00001 0.00001 -0.00018 -0.00017 1.91130 A22 1.85985 -0.00001 0.00009 -0.00008 0.00000 1.85986 A23 1.94232 -0.00001 -0.00006 0.00008 0.00003 1.94235 A24 1.93410 0.00004 -0.00009 0.00026 0.00017 1.93427 A25 1.91147 -0.00001 0.00001 -0.00018 -0.00017 1.91130 A26 1.91751 0.00002 -0.00002 0.00019 0.00016 1.91768 A27 1.89760 -0.00002 0.00008 -0.00027 -0.00019 1.89740 A28 1.94232 -0.00001 -0.00006 0.00008 0.00003 1.94235 A29 1.93410 0.00004 -0.00009 0.00026 0.00017 1.93427 A30 1.85985 -0.00001 0.00009 -0.00008 0.00000 1.85986 A31 1.90350 0.00000 0.00005 -0.00037 -0.00032 1.90318 A32 1.91504 0.00000 -0.00002 -0.00001 -0.00003 1.91501 A33 1.97684 -0.00006 -0.00012 -0.00075 -0.00086 1.97597 A34 1.96591 0.00001 0.00009 0.00095 0.00104 1.96695 A35 1.87910 0.00001 -0.00010 0.00010 0.00000 1.87909 A36 1.82356 0.00004 0.00010 0.00012 0.00022 1.82377 A37 1.91504 0.00000 -0.00002 -0.00001 -0.00003 1.91501 A38 1.90350 0.00000 0.00005 -0.00037 -0.00032 1.90318 A39 1.97684 -0.00006 -0.00012 -0.00075 -0.00086 1.97597 A40 1.96591 0.00001 0.00009 0.00095 0.00104 1.96695 A41 1.82356 0.00004 0.00010 0.00012 0.00022 1.82377 A42 1.87910 0.00001 -0.00010 0.00010 0.00000 1.87909 A43 2.24831 0.00013 0.00020 0.00030 0.00050 2.24881 A44 1.91701 -0.00009 -0.00024 -0.00014 -0.00039 1.91663 A45 2.11781 -0.00004 0.00004 -0.00015 -0.00011 2.11770 A46 2.24831 0.00013 0.00020 0.00030 0.00050 2.24881 A47 1.91701 -0.00009 -0.00024 -0.00014 -0.00039 1.91663 A48 2.11781 -0.00004 0.00004 -0.00015 -0.00011 2.11770 A49 1.94363 0.00010 0.00029 0.00005 0.00034 1.94397 D1 -1.01207 -0.00002 -0.00003 -0.00022 -0.00025 -1.01232 D2 3.12712 -0.00002 0.00001 -0.00048 -0.00047 3.12665 D3 1.02228 -0.00001 0.00007 -0.00008 -0.00002 1.02226 D4 2.11326 0.00000 -0.00002 0.00024 0.00022 2.11348 D5 -0.03074 -0.00001 0.00002 -0.00001 0.00000 -0.03073 D6 -2.13558 0.00001 0.00007 0.00038 0.00046 -2.13513 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12482 0.00002 0.00001 0.00049 0.00050 3.12532 D9 -3.12482 -0.00002 -0.00001 -0.00049 -0.00050 -3.12532 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09761 0.00002 -0.00003 0.00032 0.00028 3.09789 D12 -1.15641 0.00000 0.00010 0.00017 0.00027 -1.15614 D13 0.95920 0.00003 0.00004 0.00021 0.00025 0.95945 D14 -1.01810 0.00002 -0.00006 0.00084 0.00077 -1.01733 D15 1.01106 0.00001 0.00007 0.00069 0.00076 1.01182 D16 3.12667 0.00003 0.00001 0.00073 0.00074 3.12741 D17 1.09018 -0.00001 -0.00002 -0.00005 -0.00008 1.09010 D18 3.11934 -0.00003 0.00011 -0.00020 -0.00009 3.11925 D19 -1.04823 0.00000 0.00005 -0.00016 -0.00011 -1.04834 D20 -0.97014 -0.00001 -0.00006 -0.00003 -0.00009 -0.97022 D21 1.19084 0.00001 0.00007 0.00090 0.00098 1.19182 D22 -3.00023 -0.00003 -0.00010 0.00029 0.00019 -3.00003 D23 1.05045 0.00001 -0.00008 0.00027 0.00019 1.05064 D24 -3.07176 0.00003 0.00005 0.00120 0.00126 -3.07050 D25 -0.97964 0.00000 -0.00011 0.00059 0.00047 -0.97917 D26 -3.11220 -0.00001 -0.00003 -0.00027 -0.00029 -3.11249 D27 -0.95122 0.00001 0.00010 0.00067 0.00077 -0.95045 D28 1.14090 -0.00002 -0.00007 0.00005 -0.00001 1.14088 D29 1.01207 0.00002 0.00003 0.00022 0.00025 1.01232 D30 -2.11326 0.00000 0.00002 -0.00024 -0.00022 -2.11348 D31 -3.12712 0.00002 -0.00001 0.00048 0.00047 -3.12665 D32 0.03074 0.00001 -0.00002 0.00001 0.00000 0.03073 D33 -1.02228 0.00001 -0.00007 0.00008 0.00002 -1.02226 D34 2.13558 -0.00001 -0.00007 -0.00038 -0.00046 2.13513 D35 -0.95920 -0.00003 -0.00004 -0.00021 -0.00025 -0.95945 D36 -3.09761 -0.00002 0.00003 -0.00032 -0.00028 -3.09789 D37 1.15641 0.00000 -0.00010 -0.00017 -0.00027 1.15614 D38 -3.12667 -0.00003 -0.00001 -0.00073 -0.00074 -3.12741 D39 1.01810 -0.00002 0.00006 -0.00084 -0.00077 1.01733 D40 -1.01106 -0.00001 -0.00007 -0.00069 -0.00076 -1.01182 D41 1.04823 0.00000 -0.00005 0.00016 0.00011 1.04834 D42 -1.09018 0.00001 0.00002 0.00005 0.00008 -1.09010 D43 -3.11934 0.00003 -0.00011 0.00020 0.00009 -3.11925 D44 -1.19084 -0.00001 -0.00007 -0.00090 -0.00098 -1.19182 D45 0.97014 0.00001 0.00006 0.00003 0.00009 0.97022 D46 3.00023 0.00003 0.00010 -0.00029 -0.00019 3.00003 D47 3.07176 -0.00003 -0.00005 -0.00120 -0.00126 3.07050 D48 -1.05045 -0.00001 0.00008 -0.00027 -0.00019 -1.05064 D49 0.97964 0.00000 0.00011 -0.00059 -0.00047 0.97917 D50 0.95122 -0.00001 -0.00010 -0.00067 -0.00077 0.95045 D51 3.11220 0.00001 0.00003 0.00027 0.00029 3.11249 D52 -1.14090 0.00002 0.00007 -0.00005 0.00001 -1.14088 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12356 0.00000 -0.00006 0.00017 0.00011 2.12367 D55 -2.09340 0.00001 -0.00004 0.00029 0.00024 -2.09316 D56 -2.12356 0.00000 0.00006 -0.00017 -0.00011 -2.12367 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06622 0.00001 0.00001 0.00012 0.00013 2.06635 D59 2.09340 -0.00001 0.00004 -0.00029 -0.00024 2.09316 D60 -2.06622 -0.00001 -0.00001 -0.00012 -0.00013 -2.06635 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12403 -0.00001 -0.00011 -0.00017 -0.00028 -2.12430 D64 2.12464 -0.00005 -0.00009 -0.00082 -0.00091 2.12373 D65 2.12403 0.00001 0.00011 0.00017 0.00028 2.12430 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03452 -0.00004 0.00002 -0.00065 -0.00064 -2.03516 D68 -2.12464 0.00005 0.00009 0.00082 0.00091 -2.12373 D69 2.03452 0.00004 -0.00002 0.00065 0.00064 2.03516 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.04791 0.00001 -0.00014 0.00183 0.00169 1.04960 D72 -2.08334 0.00001 0.00024 0.00157 0.00181 -2.08153 D73 -1.05809 0.00005 -0.00006 0.00269 0.00263 -1.05546 D74 2.09385 0.00005 0.00032 0.00243 0.00275 2.09660 D75 3.13131 0.00001 -0.00017 0.00149 0.00132 3.13264 D76 0.00006 0.00001 0.00022 0.00123 0.00145 0.00151 D77 -1.04791 -0.00001 0.00014 -0.00183 -0.00169 -1.04960 D78 2.08334 -0.00001 -0.00024 -0.00157 -0.00181 2.08153 D79 -3.13131 -0.00001 0.00017 -0.00149 -0.00132 -3.13264 D80 -0.00006 -0.00001 -0.00022 -0.00123 -0.00145 -0.00151 D81 1.05809 -0.00005 0.00006 -0.00269 -0.00263 1.05546 D82 -2.09385 -0.00005 -0.00032 -0.00243 -0.00275 -2.09660 D83 -0.00011 -0.00001 -0.00037 -0.00212 -0.00249 -0.00260 D84 -3.13226 -0.00002 -0.00002 -0.00236 -0.00238 -3.13464 D85 0.00011 0.00001 0.00037 0.00212 0.00249 0.00260 D86 3.13226 0.00002 0.00002 0.00236 0.00238 3.13464 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004593 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.842830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663424 2.346996 0.669423 2 6 0 0.031622 1.121345 1.297076 3 6 0 0.031622 1.121345 -1.297076 4 6 0 0.663424 2.346996 -0.669423 5 1 0 1.062650 3.153431 1.278473 6 1 0 1.062650 3.153431 -1.278473 7 6 0 -1.431370 1.026518 0.777649 8 1 0 -1.910389 0.124430 1.175627 9 1 0 -1.997817 1.877869 1.166611 10 6 0 -1.431370 1.026518 -0.777649 11 1 0 -1.910389 0.124430 -1.175627 12 1 0 -1.997817 1.877869 -1.166611 13 1 0 0.056831 1.137484 -2.389383 14 1 0 0.056831 1.137484 2.389383 15 6 0 0.834414 -0.110535 -0.769977 16 1 0 1.843825 -0.086255 -1.192298 17 6 0 0.834414 -0.110535 0.769977 18 1 0 1.843825 -0.086255 1.192298 19 6 0 0.206846 -1.442502 -1.150618 20 6 0 0.206846 -1.442502 1.150618 21 8 0 -0.011203 -1.885693 -2.241651 22 8 0 -0.011203 -1.885693 2.241651 23 8 0 -0.129600 -2.151937 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515039 0.000000 3 C 2.401772 2.594152 0.000000 4 C 1.338846 2.401772 1.515039 0.000000 5 H 1.086583 2.278758 3.438873 2.145698 0.000000 6 H 2.145698 3.438873 2.278758 1.086583 2.556947 7 C 2.478615 1.555359 2.540437 2.868072 3.315829 8 H 3.438103 2.186320 3.298410 3.868917 4.245513 9 H 2.747631 2.169787 3.280352 3.267002 3.317534 10 C 2.868072 2.540437 1.555359 2.478615 3.869307 11 H 3.868917 3.298410 2.186320 3.438103 4.902695 12 H 3.267002 3.280352 2.169787 2.747631 4.119703 13 H 3.344723 3.686581 1.092717 2.188410 4.304520 14 H 2.188410 1.092717 3.686581 3.344723 2.511939 15 C 2.853168 2.536673 1.561998 2.465524 3.860274 16 H 3.283300 3.307470 2.180218 2.754533 4.148555 17 C 2.465524 1.561998 2.536673 2.853168 3.311214 18 H 2.754533 2.180218 3.307470 3.283300 3.333650 19 C 4.228629 3.548975 2.573998 3.847117 5.268347 20 C 3.847117 2.573998 3.548975 4.228629 4.676681 21 O 5.181228 4.643996 3.152194 4.565378 6.239968 22 O 4.565378 3.152194 4.643996 5.181228 5.241530 23 O 4.617078 3.524595 3.524595 4.617078 5.585954 6 7 8 9 10 6 H 0.000000 7 C 3.869307 0.000000 8 H 4.902695 1.096179 0.000000 9 H 4.119703 1.094053 1.755640 0.000000 10 C 3.315829 1.555298 2.204202 2.196772 0.000000 11 H 4.245513 2.204202 2.351255 2.927161 1.096179 12 H 3.317534 2.196772 2.927161 2.333222 1.094053 13 H 2.511939 3.501021 4.195895 4.173110 2.196530 14 H 4.304520 2.196530 2.523774 2.502983 3.501021 15 C 3.311214 2.970153 3.372614 3.965558 2.535098 16 H 3.333650 3.980685 4.443600 4.917361 3.483833 17 C 3.860274 2.535098 2.784547 3.483188 2.970153 18 H 4.148555 3.483833 3.760158 4.314702 3.980685 19 C 4.676681 3.535254 3.514168 4.610309 2.986455 20 C 5.268347 2.986455 2.634120 3.985682 3.535254 21 O 5.241530 4.428771 4.396054 5.452273 3.555439 22 O 6.239968 3.555439 2.963766 4.389390 4.428771 23 O 5.585954 3.521635 3.120121 4.592445 3.521635 11 12 13 14 15 11 H 0.000000 12 H 1.755640 0.000000 13 H 2.523774 2.502983 0.000000 14 H 4.195895 4.173110 4.778767 0.000000 15 C 2.784547 3.483188 2.187388 3.484787 0.000000 16 H 3.760158 4.314702 2.474651 4.185609 1.094466 17 C 3.372614 3.965558 3.484787 2.187388 1.539953 18 H 4.443600 4.917361 4.185609 2.474651 2.206813 19 C 2.634120 3.985682 2.865898 4.382972 1.520811 20 C 3.514168 4.610309 4.382972 2.865898 2.420054 21 O 2.963766 4.389390 3.027548 5.530886 2.456028 22 O 4.396054 5.452273 5.530886 3.027548 3.596686 23 O 3.120121 4.592445 4.069914 4.069914 2.385269 16 17 18 19 20 16 H 0.000000 17 C 2.206813 0.000000 18 H 2.384596 1.094466 0.000000 19 C 2.126228 2.420054 3.163599 0.000000 20 C 3.163599 1.520811 2.126228 2.301235 0.000000 21 O 2.789309 3.596686 4.297803 1.197629 3.428038 22 O 4.297803 2.456028 2.789309 3.428038 1.197629 23 O 3.095646 2.385269 3.095646 1.392988 1.392988 21 22 23 21 O 0.000000 22 O 4.483301 0.000000 23 O 2.260509 2.260509 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685039 2.335603 0.669423 2 6 0 0.038874 1.117463 1.297076 3 6 0 0.038874 1.117463 -1.297076 4 6 0 0.685039 2.335603 -0.669423 5 1 0 1.093718 3.137289 1.278473 6 1 0 1.093718 3.137289 -1.278473 7 6 0 -1.425132 1.039840 0.777649 8 1 0 -1.914722 0.143446 1.175627 9 1 0 -1.981533 1.897791 1.166611 10 6 0 -1.425132 1.039840 -0.777649 11 1 0 -1.914722 0.143446 -1.175627 12 1 0 -1.981533 1.897791 -1.166611 13 1 0 0.064270 1.133304 -2.389383 14 1 0 0.064270 1.133304 2.389383 15 6 0 0.827129 -0.123769 -0.769977 16 1 0 1.836756 -0.111355 -1.192298 17 6 0 0.827129 -0.123769 0.769977 18 1 0 1.836756 -0.111355 1.192298 19 6 0 0.183947 -1.448267 -1.150618 20 6 0 0.183947 -1.448267 1.150618 21 8 0 -0.039296 -1.888863 -2.241651 22 8 0 -0.039296 -1.888863 2.241651 23 8 0 -0.160815 -2.153697 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703359 0.9072847 0.6734954 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4070390177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.31D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000069 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785092 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004833 -0.000027376 0.000071357 2 6 -0.000081160 0.000121659 0.000037674 3 6 -0.000081160 0.000121659 -0.000037674 4 6 -0.000004833 -0.000027376 -0.000071357 5 1 0.000001251 -0.000003688 -0.000015872 6 1 0.000001251 -0.000003688 0.000015872 7 6 0.000006668 -0.000012124 0.000001061 8 1 -0.000002556 0.000023598 -0.000002808 9 1 0.000004488 -0.000021386 0.000009116 10 6 0.000006668 -0.000012124 -0.000001061 11 1 -0.000002556 0.000023598 0.000002808 12 1 0.000004488 -0.000021386 -0.000009116 13 1 0.000005022 -0.000015246 0.000010013 14 1 0.000005022 -0.000015246 -0.000010013 15 6 0.000111331 -0.000162440 0.000087491 16 1 -0.000031966 0.000033356 -0.000011739 17 6 0.000111331 -0.000162440 -0.000087491 18 1 -0.000031966 0.000033356 0.000011739 19 6 -0.000035095 0.000054480 -0.000025408 20 6 -0.000035095 0.000054480 0.000025408 21 8 0.000031591 -0.000015107 0.000017849 22 8 0.000031591 -0.000015107 -0.000017849 23 8 -0.000009483 0.000048545 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162440 RMS 0.000050200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097195 RMS 0.000016617 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -2.29D-06 DEPred=-1.84D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.2426D-01 3.0523D-02 Trust test= 1.24D+00 RLast= 1.02D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00424 0.00623 0.00861 0.00906 0.01249 Eigenvalues --- 0.01711 0.01923 0.02001 0.02654 0.03142 Eigenvalues --- 0.03557 0.03750 0.04169 0.04279 0.04439 Eigenvalues --- 0.04988 0.05055 0.05187 0.05232 0.05449 Eigenvalues --- 0.05700 0.06185 0.07613 0.07831 0.07869 Eigenvalues --- 0.07921 0.08624 0.08816 0.09420 0.10647 Eigenvalues --- 0.12045 0.15309 0.15826 0.16010 0.19143 Eigenvalues --- 0.21404 0.23399 0.24726 0.24999 0.25365 Eigenvalues --- 0.26356 0.26781 0.28802 0.29057 0.29741 Eigenvalues --- 0.29872 0.31014 0.31467 0.31488 0.31498 Eigenvalues --- 0.31503 0.31648 0.31718 0.31762 0.32149 Eigenvalues --- 0.33580 0.34447 0.34629 0.42284 0.44608 Eigenvalues --- 0.50463 0.95459 1.01704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.26960161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34213 -0.35689 0.01476 Iteration 1 RMS(Cart)= 0.00033984 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86301 -0.00003 -0.00016 -0.00007 -0.00024 2.86277 R2 2.53005 0.00004 0.00005 0.00010 0.00015 2.53020 R3 2.05334 -0.00001 0.00000 -0.00003 -0.00003 2.05332 R4 2.93920 0.00000 -0.00008 0.00001 -0.00007 2.93914 R5 2.06494 -0.00001 -0.00001 0.00000 -0.00001 2.06493 R6 2.95175 0.00010 0.00032 0.00027 0.00059 2.95234 R7 2.86301 -0.00003 -0.00016 -0.00007 -0.00024 2.86277 R8 2.93920 0.00000 -0.00008 0.00001 -0.00007 2.93914 R9 2.06494 -0.00001 -0.00001 0.00000 -0.00001 2.06493 R10 2.95175 0.00010 0.00032 0.00027 0.00059 2.95234 R11 2.05334 -0.00001 0.00000 -0.00003 -0.00003 2.05332 R12 2.07148 -0.00002 -0.00001 -0.00004 -0.00005 2.07143 R13 2.06746 -0.00002 -0.00006 0.00002 -0.00003 2.06743 R14 2.93909 0.00002 0.00001 -0.00002 0.00000 2.93908 R15 2.07148 -0.00002 -0.00001 -0.00004 -0.00005 2.07143 R16 2.06746 -0.00002 -0.00006 0.00002 -0.00003 2.06743 R17 2.06824 -0.00002 -0.00003 -0.00005 -0.00008 2.06816 R18 2.91009 -0.00004 -0.00056 0.00019 -0.00037 2.90972 R19 2.87392 -0.00005 0.00014 -0.00023 -0.00009 2.87383 R20 2.06824 -0.00002 -0.00003 -0.00005 -0.00008 2.06816 R21 2.87392 -0.00005 0.00014 -0.00023 -0.00009 2.87383 R22 2.26319 -0.00002 0.00008 -0.00006 0.00002 2.26321 R23 2.63237 -0.00001 -0.00017 0.00006 -0.00011 2.63225 R24 2.26319 -0.00002 0.00008 -0.00006 0.00002 2.26321 R25 2.63237 -0.00001 -0.00017 0.00006 -0.00011 2.63225 A1 1.99795 0.00000 -0.00006 0.00007 0.00001 1.99796 A2 2.11931 0.00001 0.00029 -0.00008 0.00022 2.11952 A3 2.16581 -0.00001 -0.00023 0.00001 -0.00022 2.16559 A4 1.87887 0.00000 0.00005 0.00005 0.00010 1.87897 A5 1.97421 0.00001 0.00013 0.00008 0.00020 1.97441 A6 1.85864 -0.00001 0.00009 -0.00024 -0.00016 1.85849 A7 1.93525 0.00000 -0.00003 0.00009 0.00006 1.93530 A8 1.89933 0.00000 -0.00001 0.00005 0.00003 1.89936 A9 1.91465 -0.00001 -0.00022 -0.00003 -0.00025 1.91440 A10 1.87887 0.00000 0.00005 0.00005 0.00010 1.87897 A11 1.97421 0.00001 0.00013 0.00008 0.00020 1.97441 A12 1.85864 -0.00001 0.00009 -0.00024 -0.00016 1.85849 A13 1.93525 0.00000 -0.00003 0.00009 0.00006 1.93530 A14 1.89933 0.00000 -0.00001 0.00005 0.00003 1.89936 A15 1.91465 -0.00001 -0.00022 -0.00003 -0.00025 1.91440 A16 1.99795 0.00000 -0.00006 0.00007 0.00001 1.99796 A17 2.16581 -0.00001 -0.00023 0.00001 -0.00022 2.16559 A18 2.11931 0.00001 0.00029 -0.00008 0.00022 2.11952 A19 1.91768 0.00000 0.00006 0.00002 0.00008 1.91776 A20 1.89740 -0.00001 -0.00008 0.00003 -0.00005 1.89735 A21 1.91130 0.00000 -0.00006 0.00007 0.00001 1.91131 A22 1.85986 -0.00001 -0.00002 -0.00012 -0.00014 1.85972 A23 1.94235 0.00000 0.00002 -0.00003 0.00000 1.94234 A24 1.93427 0.00001 0.00008 0.00002 0.00010 1.93437 A25 1.91130 0.00000 -0.00006 0.00007 0.00001 1.91131 A26 1.91768 0.00000 0.00006 0.00002 0.00008 1.91776 A27 1.89740 -0.00001 -0.00008 0.00003 -0.00005 1.89735 A28 1.94235 0.00000 0.00002 -0.00003 0.00000 1.94234 A29 1.93427 0.00001 0.00008 0.00002 0.00010 1.93437 A30 1.85986 -0.00001 -0.00002 -0.00012 -0.00014 1.85972 A31 1.90318 -0.00001 -0.00012 -0.00020 -0.00032 1.90286 A32 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91500 A33 1.97597 -0.00002 -0.00027 -0.00017 -0.00044 1.97553 A34 1.96695 0.00001 0.00033 0.00014 0.00047 1.96742 A35 1.87909 0.00001 0.00002 0.00022 0.00024 1.87934 A36 1.82377 0.00001 0.00005 0.00003 0.00008 1.82385 A37 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91500 A38 1.90318 -0.00001 -0.00012 -0.00020 -0.00032 1.90286 A39 1.97597 -0.00002 -0.00027 -0.00017 -0.00044 1.97553 A40 1.96695 0.00001 0.00033 0.00014 0.00047 1.96742 A41 1.82377 0.00001 0.00005 0.00003 0.00008 1.82385 A42 1.87909 0.00001 0.00002 0.00022 0.00024 1.87934 A43 2.24881 0.00002 0.00012 0.00001 0.00013 2.24894 A44 1.91663 -0.00002 -0.00008 -0.00007 -0.00015 1.91648 A45 2.11770 0.00000 -0.00005 0.00007 0.00002 2.11772 A46 2.24881 0.00002 0.00012 0.00001 0.00013 2.24894 A47 1.91663 -0.00002 -0.00008 -0.00007 -0.00015 1.91648 A48 2.11770 0.00000 -0.00005 0.00007 0.00002 2.11772 A49 1.94397 0.00002 0.00005 0.00009 0.00013 1.94411 D1 -1.01232 0.00001 -0.00008 0.00017 0.00010 -1.01222 D2 3.12665 0.00000 -0.00016 -0.00002 -0.00018 3.12647 D3 1.02226 0.00001 -0.00002 0.00013 0.00011 1.02237 D4 2.11348 0.00001 0.00008 0.00019 0.00027 2.11375 D5 -0.03073 0.00000 0.00000 -0.00001 -0.00001 -0.03075 D6 -2.13513 0.00001 0.00014 0.00014 0.00028 -2.13485 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12532 0.00000 0.00017 0.00001 0.00018 3.12550 D9 -3.12532 0.00000 -0.00017 -0.00001 -0.00018 -3.12550 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09789 0.00000 0.00010 -0.00013 -0.00003 3.09786 D12 -1.15614 -0.00001 0.00007 -0.00025 -0.00018 -1.15633 D13 0.95945 -0.00001 0.00008 -0.00016 -0.00009 0.95936 D14 -1.01733 0.00001 0.00028 0.00005 0.00033 -1.01700 D15 1.01182 0.00000 0.00024 -0.00007 0.00018 1.01200 D16 3.12741 0.00001 0.00025 0.00002 0.00027 3.12769 D17 1.09010 0.00001 -0.00002 0.00010 0.00008 1.09018 D18 3.11925 0.00000 -0.00006 -0.00001 -0.00007 3.11918 D19 -1.04834 0.00000 -0.00005 0.00008 0.00003 -1.04831 D20 -0.97022 0.00000 -0.00002 -0.00007 -0.00009 -0.97031 D21 1.19182 0.00000 0.00032 -0.00003 0.00029 1.19211 D22 -3.00003 -0.00001 0.00009 0.00000 0.00009 -2.99995 D23 1.05064 0.00000 0.00008 -0.00012 -0.00003 1.05061 D24 -3.07050 0.00000 0.00042 -0.00007 0.00034 -3.07016 D25 -0.97917 0.00000 0.00019 -0.00005 0.00014 -0.97903 D26 -3.11249 0.00000 -0.00009 0.00000 -0.00009 -3.11259 D27 -0.95045 0.00000 0.00024 0.00005 0.00028 -0.95017 D28 1.14088 0.00000 0.00001 0.00007 0.00008 1.14096 D29 1.01232 -0.00001 0.00008 -0.00017 -0.00010 1.01222 D30 -2.11348 -0.00001 -0.00008 -0.00019 -0.00027 -2.11375 D31 -3.12665 0.00000 0.00016 0.00002 0.00018 -3.12647 D32 0.03073 0.00000 0.00000 0.00001 0.00001 0.03075 D33 -1.02226 -0.00001 0.00002 -0.00013 -0.00011 -1.02237 D34 2.13513 -0.00001 -0.00014 -0.00014 -0.00028 2.13485 D35 -0.95945 0.00001 -0.00008 0.00016 0.00009 -0.95936 D36 -3.09789 0.00000 -0.00010 0.00013 0.00003 -3.09786 D37 1.15614 0.00001 -0.00007 0.00025 0.00018 1.15633 D38 -3.12741 -0.00001 -0.00025 -0.00002 -0.00027 -3.12769 D39 1.01733 -0.00001 -0.00028 -0.00005 -0.00033 1.01700 D40 -1.01182 0.00000 -0.00024 0.00007 -0.00018 -1.01200 D41 1.04834 0.00000 0.00005 -0.00008 -0.00003 1.04831 D42 -1.09010 -0.00001 0.00002 -0.00010 -0.00008 -1.09018 D43 -3.11925 0.00000 0.00006 0.00001 0.00007 -3.11918 D44 -1.19182 0.00000 -0.00032 0.00003 -0.00029 -1.19211 D45 0.97022 0.00000 0.00002 0.00007 0.00009 0.97031 D46 3.00003 0.00001 -0.00009 0.00000 -0.00009 2.99995 D47 3.07050 0.00000 -0.00042 0.00007 -0.00034 3.07016 D48 -1.05064 0.00000 -0.00008 0.00012 0.00003 -1.05061 D49 0.97917 0.00000 -0.00019 0.00005 -0.00014 0.97903 D50 0.95045 0.00000 -0.00024 -0.00005 -0.00028 0.95017 D51 3.11249 0.00000 0.00009 0.00000 0.00009 3.11259 D52 -1.14088 0.00000 -0.00001 -0.00007 -0.00008 -1.14096 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12367 0.00001 0.00005 0.00006 0.00011 2.12378 D55 -2.09316 0.00000 0.00009 -0.00010 0.00000 -2.09316 D56 -2.12367 -0.00001 -0.00005 -0.00006 -0.00011 -2.12378 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06635 -0.00001 0.00004 -0.00016 -0.00011 2.06624 D59 2.09316 0.00000 -0.00009 0.00010 0.00000 2.09316 D60 -2.06635 0.00001 -0.00004 0.00016 0.00011 -2.06624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12430 0.00000 -0.00007 0.00016 0.00009 -2.12421 D64 2.12373 -0.00002 -0.00029 -0.00019 -0.00048 2.12325 D65 2.12430 0.00000 0.00007 -0.00016 -0.00009 2.12421 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03516 -0.00002 -0.00022 -0.00035 -0.00057 -2.03573 D68 -2.12373 0.00002 0.00029 0.00019 0.00048 -2.12325 D69 2.03516 0.00002 0.00022 0.00035 0.00057 2.03573 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.04960 0.00001 0.00061 0.00076 0.00137 1.05097 D72 -2.08153 0.00001 0.00056 0.00060 0.00116 -2.08037 D73 -1.05546 0.00003 0.00091 0.00097 0.00189 -1.05357 D74 2.09660 0.00002 0.00087 0.00081 0.00168 2.09828 D75 3.13264 0.00001 0.00049 0.00069 0.00118 3.13382 D76 0.00151 0.00000 0.00044 0.00053 0.00097 0.00248 D77 -1.04960 -0.00001 -0.00061 -0.00076 -0.00137 -1.05097 D78 2.08153 -0.00001 -0.00056 -0.00060 -0.00116 2.08037 D79 -3.13264 -0.00001 -0.00049 -0.00069 -0.00118 -3.13382 D80 -0.00151 0.00000 -0.00044 -0.00053 -0.00097 -0.00248 D81 1.05546 -0.00003 -0.00091 -0.00097 -0.00189 1.05357 D82 -2.09660 -0.00002 -0.00087 -0.00081 -0.00168 -2.09828 D83 -0.00260 0.00000 -0.00076 -0.00090 -0.00167 -0.00426 D84 -3.13464 -0.00001 -0.00081 -0.00105 -0.00186 -3.13650 D85 0.00260 0.00000 0.00076 0.00090 0.00167 0.00426 D86 3.13464 0.00001 0.00081 0.00105 0.00186 3.13650 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002810 0.001800 NO RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.961905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663359 2.346923 0.669463 2 6 0 0.031552 1.121410 1.297080 3 6 0 0.031552 1.121410 -1.297080 4 6 0 0.663359 2.346923 -0.669463 5 1 0 1.062828 3.153377 1.278304 6 1 0 1.062828 3.153377 -1.278304 7 6 0 -1.431391 1.026445 0.777648 8 1 0 -1.910412 0.124384 1.175613 9 1 0 -1.997893 1.877694 1.166706 10 6 0 -1.431391 1.026445 -0.777648 11 1 0 -1.910412 0.124384 -1.175613 12 1 0 -1.997893 1.877694 -1.166706 13 1 0 0.056829 1.137277 -2.389384 14 1 0 0.056829 1.137277 2.389384 15 6 0 0.834683 -0.110601 -0.769878 16 1 0 1.843850 -0.086086 -1.192663 17 6 0 0.834683 -0.110601 0.769878 18 1 0 1.843850 -0.086086 1.192663 19 6 0 0.206699 -1.442291 -1.150621 20 6 0 0.206699 -1.442291 1.150621 21 8 0 -0.010526 -1.885932 -2.241647 22 8 0 -0.010526 -1.885932 2.241647 23 8 0 -0.131087 -2.150966 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514914 0.000000 3 C 2.401739 2.594160 0.000000 4 C 1.338925 2.401739 1.514914 0.000000 5 H 1.086568 2.278765 3.438752 2.145632 0.000000 6 H 2.145632 3.438752 2.278765 1.086568 2.556607 7 C 2.478577 1.555323 2.540417 2.868060 3.315965 8 H 3.438047 2.186331 3.298408 3.868887 4.245645 9 H 2.747670 2.169703 3.280374 3.267101 3.317805 10 C 2.868060 2.540417 1.555323 2.478577 3.869355 11 H 3.868887 3.298408 2.186331 3.438047 4.902720 12 H 3.267101 3.280374 2.169703 2.747670 4.119884 13 H 3.344797 3.686585 1.092712 2.188436 4.304489 14 H 2.188436 1.092712 3.686585 3.344797 2.512209 15 C 2.853152 2.536767 1.562310 2.465534 3.860136 16 H 3.283383 3.307762 2.180223 2.754420 4.148469 17 C 2.465534 1.562310 2.536767 2.853152 3.311208 18 H 2.754420 2.180223 3.307762 3.283383 3.333385 19 C 4.228402 3.548870 2.573847 3.846842 5.268092 20 C 3.846842 2.573847 3.548870 4.228402 4.676476 21 O 5.181288 4.644186 3.152473 4.565408 6.239934 22 O 4.565408 3.152473 4.644186 5.181288 5.241637 23 O 4.616311 3.523821 3.523821 4.616311 5.585297 6 7 8 9 10 6 H 0.000000 7 C 3.869355 0.000000 8 H 4.902720 1.096153 0.000000 9 H 4.119884 1.094036 1.755513 0.000000 10 C 3.315965 1.555297 2.204179 2.196830 0.000000 11 H 4.245645 2.204179 2.351226 2.927150 1.096153 12 H 3.317805 2.196830 2.927150 2.333411 1.094036 13 H 2.512209 3.501025 4.195854 4.173233 2.196537 14 H 4.304489 2.196537 2.523733 2.503006 3.501025 15 C 3.311208 2.970320 3.372788 3.965748 2.535355 16 H 3.333385 3.980836 4.443818 4.917524 3.483844 17 C 3.860136 2.535355 2.784849 3.483428 2.970320 18 H 4.148469 3.483844 3.760196 4.314637 3.980836 19 C 4.676476 3.534999 3.513971 4.610046 2.986152 20 C 5.268092 2.986152 2.633867 3.985321 3.534999 21 O 5.241637 4.429102 4.396431 5.452648 3.555853 22 O 6.239934 3.555853 2.964349 4.389762 4.429102 23 O 5.585297 3.520151 3.118538 4.590889 3.520151 11 12 13 14 15 11 H 0.000000 12 H 1.755513 0.000000 13 H 2.523733 2.503006 0.000000 14 H 4.195854 4.173233 4.778768 0.000000 15 C 2.784849 3.483428 2.187477 3.484708 0.000000 16 H 3.760196 4.314637 2.474309 4.185824 1.094425 17 C 3.372788 3.965748 3.484708 2.187477 1.539756 18 H 4.443818 4.917524 4.185824 2.474309 2.206941 19 C 2.633867 3.985321 2.865513 4.382723 1.520765 20 C 3.513971 4.610046 4.382723 2.865513 2.419933 21 O 2.964349 4.389762 3.027566 5.530893 2.456071 22 O 4.396431 5.452648 5.530893 3.027566 3.596590 23 O 3.118538 4.590889 4.069030 4.069030 2.385060 16 17 18 19 20 16 H 0.000000 17 C 2.206941 0.000000 18 H 2.385325 1.094425 0.000000 19 C 2.126340 2.419933 3.163943 0.000000 20 C 3.163943 1.520765 2.126340 2.301242 0.000000 21 O 2.789001 3.596590 4.297981 1.197640 3.428044 22 O 4.297981 2.456071 2.789001 3.428044 1.197640 23 O 3.096215 2.385060 3.096215 1.392928 1.392928 21 22 23 21 O 0.000000 22 O 4.483294 0.000000 23 O 2.260477 2.260477 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684914 2.335508 0.669463 2 6 0 0.038783 1.117487 1.297080 3 6 0 0.038783 1.117487 -1.297080 4 6 0 0.684914 2.335508 -0.669463 5 1 0 1.093809 3.137224 1.278304 6 1 0 1.093809 3.137224 -1.278304 7 6 0 -1.425173 1.039679 0.777648 8 1 0 -1.914737 0.143296 1.175613 9 1 0 -1.981657 1.897511 1.166706 10 6 0 -1.425173 1.039679 -0.777648 11 1 0 -1.914737 0.143296 -1.175613 12 1 0 -1.981657 1.897511 -1.166706 13 1 0 0.064243 1.133056 -2.389384 14 1 0 0.064243 1.133056 2.389384 15 6 0 0.827414 -0.123855 -0.769878 16 1 0 1.836800 -0.111173 -1.192663 17 6 0 0.827414 -0.123855 0.769878 18 1 0 1.836800 -0.111173 1.192663 19 6 0 0.183861 -1.448092 -1.150621 20 6 0 0.183861 -1.448092 1.150621 21 8 0 -0.038550 -1.889156 -2.241647 22 8 0 -0.038550 -1.889156 2.241647 23 8 0 -0.162210 -2.152758 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702878 0.9073600 0.6735526 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4208274843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.31D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785447 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006394 0.000012149 -0.000030088 2 6 -0.000028009 0.000021876 0.000013913 3 6 -0.000028009 0.000021876 -0.000013913 4 6 0.000006394 0.000012149 0.000030088 5 1 -0.000000740 -0.000004294 0.000004329 6 1 -0.000000740 -0.000004294 -0.000004329 7 6 0.000004022 -0.000006283 -0.000003634 8 1 -0.000000935 0.000002695 -0.000000338 9 1 -0.000000506 -0.000002644 0.000000766 10 6 0.000004022 -0.000006283 0.000003634 11 1 -0.000000935 0.000002695 0.000000338 12 1 -0.000000506 -0.000002644 -0.000000766 13 1 0.000002495 -0.000000449 0.000008495 14 1 0.000002495 -0.000000449 -0.000008495 15 6 0.000019792 -0.000064914 -0.000040044 16 1 -0.000007297 0.000016471 0.000006386 17 6 0.000019792 -0.000064914 0.000040044 18 1 -0.000007297 0.000016471 -0.000006386 19 6 0.000009176 0.000035329 -0.000025722 20 6 0.000009176 0.000035329 0.000025722 21 8 0.000013988 0.000011028 0.000031426 22 8 0.000013988 0.000011028 -0.000031426 23 8 -0.000036764 -0.000041927 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064914 RMS 0.000020273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035101 RMS 0.000007828 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= -3.55D-07 DEPred=-2.96D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.49D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 0 1 0 Eigenvalues --- 0.00423 0.00623 0.00728 0.00861 0.01249 Eigenvalues --- 0.01711 0.01923 0.02002 0.02714 0.03142 Eigenvalues --- 0.03557 0.03790 0.04169 0.04325 0.04438 Eigenvalues --- 0.04966 0.04988 0.05187 0.05206 0.05308 Eigenvalues --- 0.05699 0.06292 0.07613 0.07831 0.07875 Eigenvalues --- 0.07922 0.08598 0.08785 0.09495 0.10647 Eigenvalues --- 0.12144 0.15722 0.15825 0.16009 0.19142 Eigenvalues --- 0.22229 0.23580 0.24725 0.24767 0.24999 Eigenvalues --- 0.26403 0.26781 0.28802 0.29083 0.29872 Eigenvalues --- 0.29949 0.31134 0.31467 0.31498 0.31499 Eigenvalues --- 0.31518 0.31648 0.31762 0.31774 0.31974 Eigenvalues --- 0.32932 0.34447 0.34488 0.43109 0.44608 Eigenvalues --- 0.50988 0.95459 1.00481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.93816726D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32098 -0.38556 0.06123 0.00335 Iteration 1 RMS(Cart)= 0.00012682 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.23D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00001 -0.00003 0.00004 0.00001 2.86278 R2 2.53020 -0.00002 0.00003 -0.00007 -0.00004 2.53016 R3 2.05332 0.00000 -0.00001 0.00001 0.00000 2.05331 R4 2.93914 0.00000 0.00000 -0.00003 -0.00003 2.93911 R5 2.06493 -0.00001 -0.00002 -0.00001 -0.00003 2.06490 R6 2.95234 0.00003 0.00013 0.00007 0.00020 2.95253 R7 2.86277 0.00001 -0.00003 0.00004 0.00001 2.86278 R8 2.93914 0.00000 0.00000 -0.00003 -0.00003 2.93911 R9 2.06493 -0.00001 -0.00002 -0.00001 -0.00003 2.06490 R10 2.95234 0.00003 0.00013 0.00007 0.00020 2.95253 R11 2.05332 0.00000 -0.00001 0.00001 0.00000 2.05331 R12 2.07143 0.00000 -0.00003 0.00003 0.00000 2.07143 R13 2.06743 0.00000 -0.00002 0.00002 0.00000 2.06743 R14 2.93908 0.00000 0.00001 -0.00005 -0.00004 2.93905 R15 2.07143 0.00000 -0.00003 0.00003 0.00000 2.07143 R16 2.06743 0.00000 -0.00002 0.00002 0.00000 2.06743 R17 2.06816 -0.00001 -0.00004 0.00000 -0.00004 2.06813 R18 2.90972 0.00001 -0.00001 0.00005 0.00004 2.90975 R19 2.87383 -0.00003 -0.00006 -0.00006 -0.00012 2.87371 R20 2.06816 -0.00001 -0.00004 0.00000 -0.00004 2.06813 R21 2.87383 -0.00003 -0.00006 -0.00006 -0.00012 2.87371 R22 2.26321 -0.00004 -0.00004 0.00001 -0.00002 2.26319 R23 2.63225 0.00002 -0.00001 0.00007 0.00006 2.63231 R24 2.26321 -0.00004 -0.00004 0.00001 -0.00002 2.26319 R25 2.63225 0.00002 -0.00001 0.00007 0.00006 2.63231 A1 1.99796 0.00000 0.00002 -0.00003 -0.00001 1.99795 A2 2.11952 -0.00001 0.00001 -0.00002 -0.00001 2.11952 A3 2.16559 0.00000 -0.00003 0.00005 0.00002 2.16561 A4 1.87897 0.00000 0.00003 0.00004 0.00007 1.87904 A5 1.97441 0.00000 0.00004 -0.00005 -0.00001 1.97440 A6 1.85849 0.00000 -0.00006 0.00005 -0.00001 1.85848 A7 1.93530 0.00000 0.00003 -0.00001 0.00001 1.93532 A8 1.89936 0.00000 0.00000 0.00001 0.00001 1.89937 A9 1.91440 0.00000 -0.00003 -0.00004 -0.00008 1.91432 A10 1.87897 0.00000 0.00003 0.00004 0.00007 1.87904 A11 1.97441 0.00000 0.00004 -0.00005 -0.00001 1.97440 A12 1.85849 0.00000 -0.00006 0.00005 -0.00001 1.85848 A13 1.93530 0.00000 0.00003 -0.00001 0.00001 1.93532 A14 1.89936 0.00000 0.00000 0.00001 0.00001 1.89937 A15 1.91440 0.00000 -0.00003 -0.00004 -0.00008 1.91432 A16 1.99796 0.00000 0.00002 -0.00003 -0.00001 1.99795 A17 2.16559 0.00000 -0.00003 0.00005 0.00002 2.16561 A18 2.11952 -0.00001 0.00001 -0.00002 -0.00001 2.11952 A19 1.91776 0.00000 0.00002 0.00001 0.00003 1.91779 A20 1.89735 0.00000 -0.00001 0.00000 -0.00001 1.89734 A21 1.91131 0.00000 0.00001 -0.00002 -0.00001 1.91130 A22 1.85972 0.00000 -0.00005 0.00002 -0.00003 1.85968 A23 1.94234 0.00000 0.00000 0.00001 0.00001 1.94235 A24 1.93437 0.00000 0.00003 -0.00001 0.00001 1.93438 A25 1.91131 0.00000 0.00001 -0.00002 -0.00001 1.91130 A26 1.91776 0.00000 0.00002 0.00001 0.00003 1.91779 A27 1.89735 0.00000 -0.00001 0.00000 -0.00001 1.89734 A28 1.94234 0.00000 0.00000 0.00001 0.00001 1.94235 A29 1.93437 0.00000 0.00003 -0.00001 0.00001 1.93438 A30 1.85972 0.00000 -0.00005 0.00002 -0.00003 1.85968 A31 1.90286 0.00000 -0.00009 -0.00002 -0.00011 1.90276 A32 1.91500 0.00000 0.00000 -0.00005 -0.00005 1.91496 A33 1.97553 0.00000 -0.00008 0.00000 -0.00008 1.97546 A34 1.96742 0.00000 0.00008 -0.00005 0.00003 1.96745 A35 1.87934 0.00001 0.00008 0.00013 0.00021 1.87955 A36 1.82385 0.00000 0.00001 0.00000 0.00000 1.82385 A37 1.91500 0.00000 0.00000 -0.00005 -0.00005 1.91496 A38 1.90286 0.00000 -0.00009 -0.00002 -0.00011 1.90276 A39 1.97553 0.00000 -0.00008 0.00000 -0.00008 1.97546 A40 1.96742 0.00000 0.00008 -0.00005 0.00003 1.96745 A41 1.82385 0.00000 0.00001 0.00000 0.00000 1.82385 A42 1.87934 0.00001 0.00008 0.00013 0.00021 1.87955 A43 2.24894 -0.00001 0.00000 -0.00001 -0.00001 2.24893 A44 1.91648 0.00001 -0.00001 0.00004 0.00003 1.91651 A45 2.11772 0.00000 0.00001 -0.00003 -0.00002 2.11771 A46 2.24894 -0.00001 0.00000 -0.00001 -0.00001 2.24893 A47 1.91648 0.00001 -0.00001 0.00004 0.00003 1.91651 A48 2.11772 0.00000 0.00001 -0.00003 -0.00002 2.11771 A49 1.94411 -0.00003 0.00001 -0.00008 -0.00007 1.94404 D1 -1.01222 0.00000 0.00005 -0.00001 0.00003 -1.01219 D2 3.12647 0.00000 -0.00003 0.00000 -0.00003 3.12644 D3 1.02237 0.00000 0.00003 0.00004 0.00008 1.02244 D4 2.11375 0.00000 0.00007 0.00008 0.00015 2.11390 D5 -0.03075 0.00000 -0.00001 0.00009 0.00008 -0.03066 D6 -2.13485 0.00000 0.00006 0.00013 0.00019 -2.13466 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12550 0.00000 0.00003 0.00009 0.00012 3.12562 D9 -3.12550 0.00000 -0.00003 -0.00009 -0.00012 -3.12562 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09786 0.00000 -0.00003 0.00002 -0.00001 3.09785 D12 -1.15633 0.00000 -0.00008 0.00005 -0.00003 -1.15636 D13 0.95936 0.00000 -0.00005 0.00002 -0.00003 0.95934 D14 -1.01700 0.00000 0.00006 -0.00002 0.00004 -1.01696 D15 1.01200 0.00000 0.00000 0.00001 0.00002 1.01201 D16 3.12769 0.00000 0.00004 -0.00002 0.00002 3.12771 D17 1.09018 0.00000 0.00003 -0.00007 -0.00004 1.09015 D18 3.11918 0.00000 -0.00002 -0.00004 -0.00006 3.11912 D19 -1.04831 0.00000 0.00001 -0.00007 -0.00006 -1.04837 D20 -0.97031 0.00000 -0.00002 -0.00003 -0.00005 -0.97036 D21 1.19211 -0.00001 0.00003 -0.00014 -0.00012 1.19199 D22 -2.99995 0.00000 0.00002 0.00000 0.00002 -2.99992 D23 1.05061 0.00000 -0.00002 0.00005 0.00003 1.05064 D24 -3.07016 0.00000 0.00003 -0.00006 -0.00003 -3.07019 D25 -0.97903 0.00000 0.00002 0.00009 0.00011 -0.97892 D26 -3.11259 0.00000 -0.00001 0.00002 0.00001 -3.11258 D27 -0.95017 0.00000 0.00004 -0.00009 -0.00006 -0.95022 D28 1.14096 0.00000 0.00003 0.00005 0.00008 1.14105 D29 1.01222 0.00000 -0.00005 0.00001 -0.00003 1.01219 D30 -2.11375 0.00000 -0.00007 -0.00008 -0.00015 -2.11390 D31 -3.12647 0.00000 0.00003 0.00000 0.00003 -3.12644 D32 0.03075 0.00000 0.00001 -0.00009 -0.00008 0.03066 D33 -1.02237 0.00000 -0.00003 -0.00004 -0.00008 -1.02244 D34 2.13485 0.00000 -0.00006 -0.00013 -0.00019 2.13466 D35 -0.95936 0.00000 0.00005 -0.00002 0.00003 -0.95934 D36 -3.09786 0.00000 0.00003 -0.00002 0.00001 -3.09785 D37 1.15633 0.00000 0.00008 -0.00005 0.00003 1.15636 D38 -3.12769 0.00000 -0.00004 0.00002 -0.00002 -3.12771 D39 1.01700 0.00000 -0.00006 0.00002 -0.00004 1.01696 D40 -1.01200 0.00000 0.00000 -0.00001 -0.00002 -1.01201 D41 1.04831 0.00000 -0.00001 0.00007 0.00006 1.04837 D42 -1.09018 0.00000 -0.00003 0.00007 0.00004 -1.09015 D43 -3.11918 0.00000 0.00002 0.00004 0.00006 -3.11912 D44 -1.19211 0.00001 -0.00003 0.00014 0.00012 -1.19199 D45 0.97031 0.00000 0.00002 0.00003 0.00005 0.97036 D46 2.99995 0.00000 -0.00002 0.00000 -0.00002 2.99992 D47 3.07016 0.00000 -0.00003 0.00006 0.00003 3.07019 D48 -1.05061 0.00000 0.00002 -0.00005 -0.00003 -1.05064 D49 0.97903 0.00000 -0.00002 -0.00009 -0.00011 0.97892 D50 0.95017 0.00000 -0.00004 0.00009 0.00006 0.95022 D51 3.11259 0.00000 0.00001 -0.00002 -0.00001 3.11258 D52 -1.14096 0.00000 -0.00003 -0.00005 -0.00008 -1.14105 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12378 0.00000 0.00003 0.00001 0.00004 2.12382 D55 -2.09316 0.00000 -0.00001 0.00002 0.00001 -2.09316 D56 -2.12378 0.00000 -0.00003 -0.00001 -0.00004 -2.12382 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06624 0.00000 -0.00005 0.00002 -0.00003 2.06621 D59 2.09316 0.00000 0.00001 -0.00002 -0.00001 2.09316 D60 -2.06624 0.00000 0.00005 -0.00002 0.00003 -2.06621 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12421 0.00001 0.00005 0.00010 0.00015 -2.12406 D64 2.12325 0.00000 -0.00009 -0.00003 -0.00012 2.12313 D65 2.12421 -0.00001 -0.00005 -0.00010 -0.00015 2.12406 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03573 -0.00001 -0.00014 -0.00012 -0.00027 -2.03599 D68 -2.12325 0.00000 0.00009 0.00003 0.00012 -2.12313 D69 2.03573 0.00001 0.00014 0.00012 0.00027 2.03599 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.05097 0.00001 0.00034 0.00017 0.00051 1.05148 D72 -2.08037 0.00001 0.00024 0.00026 0.00050 -2.07986 D73 -1.05357 0.00000 0.00044 0.00011 0.00055 -1.05303 D74 2.09828 0.00000 0.00034 0.00020 0.00054 2.09882 D75 3.13382 0.00000 0.00030 0.00011 0.00041 3.13423 D76 0.00248 0.00000 0.00021 0.00020 0.00040 0.00289 D77 -1.05097 -0.00001 -0.00034 -0.00017 -0.00051 -1.05148 D78 2.08037 -0.00001 -0.00024 -0.00026 -0.00050 2.07986 D79 -3.13382 0.00000 -0.00030 -0.00011 -0.00041 -3.13423 D80 -0.00248 0.00000 -0.00021 -0.00020 -0.00040 -0.00289 D81 1.05357 0.00000 -0.00044 -0.00011 -0.00055 1.05303 D82 -2.09828 0.00000 -0.00034 -0.00020 -0.00054 -2.09882 D83 -0.00426 0.00000 -0.00035 -0.00034 -0.00069 -0.00496 D84 -3.13650 0.00000 -0.00044 -0.00026 -0.00070 -3.13720 D85 0.00426 0.00000 0.00035 0.00034 0.00069 0.00496 D86 3.13650 0.00000 0.00044 0.00026 0.00070 3.13720 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-3.429172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5553 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5553 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5623 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R13 R(7,9) 1.094 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5553 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0962 -DE/DX = 0.0 ! ! R16 R(10,12) 1.094 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5398 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5208 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5208 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1976 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1976 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4748 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4398 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0789 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.6571 -DE/DX = 0.0 ! ! A5 A(1,2,14) 113.1254 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.4834 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.8848 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.8254 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.6871 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.6571 -DE/DX = 0.0 ! ! A11 A(4,3,13) 113.1254 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.4834 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.8848 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.8254 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.6871 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4748 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0789 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4398 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.8795 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.7101 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.5099 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.5539 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.288 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.8312 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.5099 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.8795 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.7101 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.288 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.8312 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.5539 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.0259 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.7216 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.1897 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.7249 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.6781 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.499 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.7216 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.0259 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.1897 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.7249 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.499 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.6781 -DE/DX = 0.0 ! ! A43 A(15,19,21) 128.8547 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.8062 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.3365 -DE/DX = 0.0 ! ! A46 A(17,20,22) 128.8547 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.8062 -DE/DX = 0.0 ! ! A48 A(22,20,23) 121.3365 -DE/DX = 0.0 ! ! A49 A(19,23,20) 111.3892 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.996 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.1336 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.5773 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.1089 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.7616 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.3179 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.0779 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.0779 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.4942 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.2527 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.9674 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -58.2699 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.9832 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 179.2033 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 62.4628 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.7159 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.064 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.5947 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.3027 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -171.8842 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.1954 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -175.9072 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -56.0942 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.338 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -54.4406 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 65.3724 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.996 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.1089 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.1336 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.7616 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.5773 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.3179 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.9674 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -177.4942 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.2527 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -179.2033 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 58.2699 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.9832 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.064 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -62.4628 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.7159 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.3027 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.5947 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 171.8842 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 175.9072 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.1954 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 56.0942 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 54.4406 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.338 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -65.3724 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 121.6837 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.9295 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -121.6837 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.3868 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.9295 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.3868 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.7082 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 121.6531 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.7082 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -116.6387 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -121.6531 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 116.6387 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 60.2161 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) -119.1962 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -60.3653 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 120.2224 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.5545 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.1422 -DE/DX = 0.0 ! ! D77 D(2,17,20,22) -60.2161 -DE/DX = 0.0 ! ! D78 D(2,17,20,23) 119.1962 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.5545 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.1422 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 60.3653 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -120.2224 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.2443 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.7085 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.2443 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.7085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663359 2.346923 0.669463 2 6 0 0.031552 1.121410 1.297080 3 6 0 0.031552 1.121410 -1.297080 4 6 0 0.663359 2.346923 -0.669463 5 1 0 1.062828 3.153377 1.278304 6 1 0 1.062828 3.153377 -1.278304 7 6 0 -1.431391 1.026445 0.777648 8 1 0 -1.910412 0.124384 1.175613 9 1 0 -1.997893 1.877694 1.166706 10 6 0 -1.431391 1.026445 -0.777648 11 1 0 -1.910412 0.124384 -1.175613 12 1 0 -1.997893 1.877694 -1.166706 13 1 0 0.056829 1.137277 -2.389384 14 1 0 0.056829 1.137277 2.389384 15 6 0 0.834683 -0.110601 -0.769878 16 1 0 1.843850 -0.086086 -1.192663 17 6 0 0.834683 -0.110601 0.769878 18 1 0 1.843850 -0.086086 1.192663 19 6 0 0.206699 -1.442291 -1.150621 20 6 0 0.206699 -1.442291 1.150621 21 8 0 -0.010526 -1.885932 -2.241647 22 8 0 -0.010526 -1.885932 2.241647 23 8 0 -0.131087 -2.150966 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514914 0.000000 3 C 2.401739 2.594160 0.000000 4 C 1.338925 2.401739 1.514914 0.000000 5 H 1.086568 2.278765 3.438752 2.145632 0.000000 6 H 2.145632 3.438752 2.278765 1.086568 2.556607 7 C 2.478577 1.555323 2.540417 2.868060 3.315965 8 H 3.438047 2.186331 3.298408 3.868887 4.245645 9 H 2.747670 2.169703 3.280374 3.267101 3.317805 10 C 2.868060 2.540417 1.555323 2.478577 3.869355 11 H 3.868887 3.298408 2.186331 3.438047 4.902720 12 H 3.267101 3.280374 2.169703 2.747670 4.119884 13 H 3.344797 3.686585 1.092712 2.188436 4.304489 14 H 2.188436 1.092712 3.686585 3.344797 2.512209 15 C 2.853152 2.536767 1.562310 2.465534 3.860136 16 H 3.283383 3.307762 2.180223 2.754420 4.148469 17 C 2.465534 1.562310 2.536767 2.853152 3.311208 18 H 2.754420 2.180223 3.307762 3.283383 3.333385 19 C 4.228402 3.548870 2.573847 3.846842 5.268092 20 C 3.846842 2.573847 3.548870 4.228402 4.676476 21 O 5.181288 4.644186 3.152473 4.565408 6.239934 22 O 4.565408 3.152473 4.644186 5.181288 5.241637 23 O 4.616311 3.523821 3.523821 4.616311 5.585297 6 7 8 9 10 6 H 0.000000 7 C 3.869355 0.000000 8 H 4.902720 1.096153 0.000000 9 H 4.119884 1.094036 1.755513 0.000000 10 C 3.315965 1.555297 2.204179 2.196830 0.000000 11 H 4.245645 2.204179 2.351226 2.927150 1.096153 12 H 3.317805 2.196830 2.927150 2.333411 1.094036 13 H 2.512209 3.501025 4.195854 4.173233 2.196537 14 H 4.304489 2.196537 2.523733 2.503006 3.501025 15 C 3.311208 2.970320 3.372788 3.965748 2.535355 16 H 3.333385 3.980836 4.443818 4.917524 3.483844 17 C 3.860136 2.535355 2.784849 3.483428 2.970320 18 H 4.148469 3.483844 3.760196 4.314637 3.980836 19 C 4.676476 3.534999 3.513971 4.610046 2.986152 20 C 5.268092 2.986152 2.633867 3.985321 3.534999 21 O 5.241637 4.429102 4.396431 5.452648 3.555853 22 O 6.239934 3.555853 2.964349 4.389762 4.429102 23 O 5.585297 3.520151 3.118538 4.590889 3.520151 11 12 13 14 15 11 H 0.000000 12 H 1.755513 0.000000 13 H 2.523733 2.503006 0.000000 14 H 4.195854 4.173233 4.778768 0.000000 15 C 2.784849 3.483428 2.187477 3.484708 0.000000 16 H 3.760196 4.314637 2.474309 4.185824 1.094425 17 C 3.372788 3.965748 3.484708 2.187477 1.539756 18 H 4.443818 4.917524 4.185824 2.474309 2.206941 19 C 2.633867 3.985321 2.865513 4.382723 1.520765 20 C 3.513971 4.610046 4.382723 2.865513 2.419933 21 O 2.964349 4.389762 3.027566 5.530893 2.456071 22 O 4.396431 5.452648 5.530893 3.027566 3.596590 23 O 3.118538 4.590889 4.069030 4.069030 2.385060 16 17 18 19 20 16 H 0.000000 17 C 2.206941 0.000000 18 H 2.385325 1.094425 0.000000 19 C 2.126340 2.419933 3.163943 0.000000 20 C 3.163943 1.520765 2.126340 2.301242 0.000000 21 O 2.789001 3.596590 4.297981 1.197640 3.428044 22 O 4.297981 2.456071 2.789001 3.428044 1.197640 23 O 3.096215 2.385060 3.096215 1.392928 1.392928 21 22 23 21 O 0.000000 22 O 4.483294 0.000000 23 O 2.260477 2.260477 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684914 2.335508 0.669463 2 6 0 0.038783 1.117487 1.297080 3 6 0 0.038783 1.117487 -1.297080 4 6 0 0.684914 2.335508 -0.669463 5 1 0 1.093809 3.137224 1.278304 6 1 0 1.093809 3.137224 -1.278304 7 6 0 -1.425173 1.039679 0.777648 8 1 0 -1.914737 0.143296 1.175613 9 1 0 -1.981657 1.897511 1.166706 10 6 0 -1.425173 1.039679 -0.777648 11 1 0 -1.914737 0.143296 -1.175613 12 1 0 -1.981657 1.897511 -1.166706 13 1 0 0.064243 1.133056 -2.389384 14 1 0 0.064243 1.133056 2.389384 15 6 0 0.827414 -0.123855 -0.769878 16 1 0 1.836800 -0.111173 -1.192663 17 6 0 0.827414 -0.123855 0.769878 18 1 0 1.836800 -0.111173 1.192663 19 6 0 0.183861 -1.448092 -1.150621 20 6 0 0.183861 -1.448092 1.150621 21 8 0 -0.038550 -1.889156 -2.241647 22 8 0 -0.038550 -1.889156 2.241647 23 8 0 -0.162210 -2.152758 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702878 0.9073600 0.6735526 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22045 -19.16120 -19.16120 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21947 -10.21944 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13838 -1.07384 Alpha occ. eigenvalues -- -1.03467 -0.89385 -0.79622 -0.78103 -0.75888 Alpha occ. eigenvalues -- -0.68888 -0.63768 -0.63504 -0.60872 -0.56759 Alpha occ. eigenvalues -- -0.54157 -0.51264 -0.51213 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46037 -0.43989 -0.43847 -0.42617 -0.42171 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40228 -0.37925 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33009 -0.32984 -0.32217 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26433 Alpha virt. eigenvalues -- -0.03117 -0.00781 0.00139 0.06851 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14255 0.14453 Alpha virt. eigenvalues -- 0.15695 0.16544 0.17183 0.17864 0.18640 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21273 0.22503 0.24732 Alpha virt. eigenvalues -- 0.25031 0.27229 0.33493 0.33960 0.34178 Alpha virt. eigenvalues -- 0.36548 0.39368 0.41766 0.45278 0.47233 Alpha virt. eigenvalues -- 0.49938 0.52031 0.53935 0.55503 0.57756 Alpha virt. eigenvalues -- 0.58033 0.59494 0.59961 0.61234 0.62184 Alpha virt. eigenvalues -- 0.62475 0.62548 0.63939 0.66103 0.67599 Alpha virt. eigenvalues -- 0.70109 0.70115 0.70218 0.74756 0.75651 Alpha virt. eigenvalues -- 0.77333 0.79174 0.80719 0.81534 0.82992 Alpha virt. eigenvalues -- 0.83154 0.83516 0.84013 0.85494 0.85845 Alpha virt. eigenvalues -- 0.85968 0.87641 0.89150 0.90612 0.94621 Alpha virt. eigenvalues -- 0.94729 0.97306 0.98021 1.00591 1.01367 Alpha virt. eigenvalues -- 1.02123 1.06464 1.07394 1.07648 1.11038 Alpha virt. eigenvalues -- 1.12721 1.17549 1.19634 1.22350 1.24052 Alpha virt. eigenvalues -- 1.28436 1.33087 1.36373 1.39456 1.39568 Alpha virt. eigenvalues -- 1.45517 1.48299 1.52908 1.56841 1.60443 Alpha virt. eigenvalues -- 1.60816 1.62708 1.66302 1.67769 1.68147 Alpha virt. eigenvalues -- 1.70421 1.71802 1.72576 1.72918 1.76189 Alpha virt. eigenvalues -- 1.76444 1.77685 1.78933 1.80587 1.84452 Alpha virt. eigenvalues -- 1.85312 1.86651 1.88107 1.89116 1.89883 Alpha virt. eigenvalues -- 1.95071 1.97351 1.98918 1.99856 2.00292 Alpha virt. eigenvalues -- 2.02214 2.04293 2.05548 2.05657 2.11064 Alpha virt. eigenvalues -- 2.14020 2.16954 2.20941 2.22367 2.24390 Alpha virt. eigenvalues -- 2.26605 2.31770 2.33409 2.34511 2.38657 Alpha virt. eigenvalues -- 2.41848 2.44116 2.44563 2.45638 2.49768 Alpha virt. eigenvalues -- 2.53172 2.58684 2.60773 2.61390 2.64845 Alpha virt. eigenvalues -- 2.65887 2.69560 2.71372 2.73222 2.73635 Alpha virt. eigenvalues -- 2.74198 2.80636 2.81068 2.84856 2.88762 Alpha virt. eigenvalues -- 2.95470 2.98657 3.00494 3.13792 3.22298 Alpha virt. eigenvalues -- 4.04331 4.11536 4.12407 4.23888 4.25433 Alpha virt. eigenvalues -- 4.34737 4.41118 4.43047 4.52481 4.59052 Alpha virt. eigenvalues -- 4.63927 4.87437 4.97900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941982 0.382183 -0.045187 0.663006 0.369383 -0.045122 2 C 0.382183 4.932270 -0.002626 -0.045187 -0.045118 0.005426 3 C -0.045187 -0.002626 4.932270 0.382183 0.005426 -0.045118 4 C 0.663006 -0.045187 0.382183 4.941982 -0.045122 0.369383 5 H 0.369383 -0.045118 0.005426 -0.045122 0.579948 -0.006437 6 H -0.045122 0.005426 -0.045118 0.369383 -0.006437 0.579948 7 C -0.036251 0.373566 -0.039969 -0.031620 0.003507 -0.000171 8 H 0.004614 -0.031847 0.001195 0.000993 -0.000169 0.000018 9 H -0.003985 -0.030654 0.001431 0.001936 0.000543 -0.000011 10 C -0.031620 -0.039969 0.373566 -0.036251 -0.000171 0.003507 11 H 0.000993 0.001195 -0.031847 0.004614 0.000018 -0.000169 12 H 0.001936 0.001431 -0.030654 -0.003985 -0.000011 0.000543 13 H 0.006238 -0.000120 0.371796 -0.032809 -0.000122 -0.005361 14 H -0.032809 0.371796 -0.000120 0.006238 -0.005361 -0.000122 15 C -0.027335 -0.036468 0.341994 -0.038507 0.000050 0.003104 16 H 0.000373 0.002397 -0.024719 -0.003666 -0.000010 0.000683 17 C -0.038507 0.341994 -0.036468 -0.027335 0.003104 0.000050 18 H -0.003666 -0.024719 0.002397 0.000373 0.000683 -0.000010 19 C 0.000899 0.000228 -0.024671 0.003903 0.000012 -0.000113 20 C 0.003903 -0.024671 0.000228 0.000899 -0.000113 0.000012 21 O -0.000008 -0.000012 0.002074 0.000079 0.000000 0.000001 22 O 0.000079 0.002074 -0.000012 -0.000008 0.000001 0.000000 23 O -0.000119 0.000167 0.000167 -0.000119 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036251 0.004614 -0.003985 -0.031620 0.000993 0.001936 2 C 0.373566 -0.031847 -0.030654 -0.039969 0.001195 0.001431 3 C -0.039969 0.001195 0.001431 0.373566 -0.031847 -0.030654 4 C -0.031620 0.000993 0.001936 -0.036251 0.004614 -0.003985 5 H 0.003507 -0.000169 0.000543 -0.000171 0.000018 -0.000011 6 H -0.000171 0.000018 -0.000011 0.003507 -0.000169 0.000543 7 C 5.102627 0.364680 0.371887 0.344825 -0.032677 -0.029378 8 H 0.364680 0.566162 -0.032935 -0.032677 -0.007226 0.003835 9 H 0.371887 -0.032935 0.569861 -0.029378 0.003835 -0.010145 10 C 0.344825 -0.032677 -0.029378 5.102627 0.364680 0.371887 11 H -0.032677 -0.007226 0.003835 0.364680 0.566162 -0.032935 12 H -0.029378 0.003835 -0.010145 0.371887 -0.032935 0.569861 13 H 0.005094 -0.000129 -0.000138 -0.037225 -0.001352 -0.002651 14 H -0.037225 -0.001352 -0.002651 0.005094 -0.000129 -0.000138 15 C -0.022899 0.001810 0.000128 -0.039352 -0.010561 0.005468 16 H 0.000050 -0.000015 0.000012 0.004894 0.000081 -0.000150 17 C -0.039352 -0.010561 0.005468 -0.022899 0.001810 0.000128 18 H 0.004894 0.000081 -0.000150 0.000050 -0.000015 0.000012 19 C 0.001738 -0.000544 -0.000042 -0.006731 0.009802 0.000107 20 C -0.006731 0.009802 0.000107 0.001738 -0.000544 -0.000042 21 O 0.000036 -0.000002 -0.000001 -0.002612 0.001694 -0.000007 22 O -0.002612 0.001694 -0.000007 0.000036 -0.000002 -0.000001 23 O 0.000998 -0.000534 0.000015 0.000998 -0.000534 0.000015 13 14 15 16 17 18 1 C 0.006238 -0.032809 -0.027335 0.000373 -0.038507 -0.003666 2 C -0.000120 0.371796 -0.036468 0.002397 0.341994 -0.024719 3 C 0.371796 -0.000120 0.341994 -0.024719 -0.036468 0.002397 4 C -0.032809 0.006238 -0.038507 -0.003666 -0.027335 0.000373 5 H -0.000122 -0.005361 0.000050 -0.000010 0.003104 0.000683 6 H -0.005361 -0.000122 0.003104 0.000683 0.000050 -0.000010 7 C 0.005094 -0.037225 -0.022899 0.000050 -0.039352 0.004894 8 H -0.000129 -0.001352 0.001810 -0.000015 -0.010561 0.000081 9 H -0.000138 -0.002651 0.000128 0.000012 0.005468 -0.000150 10 C -0.037225 0.005094 -0.039352 0.004894 -0.022899 0.000050 11 H -0.001352 -0.000129 -0.010561 0.000081 0.001810 -0.000015 12 H -0.002651 -0.000138 0.005468 -0.000150 0.000128 0.000012 13 H 0.582256 -0.000001 -0.040441 -0.003493 0.005692 -0.000129 14 H -0.000001 0.582256 0.005692 -0.000129 -0.040441 -0.003493 15 C -0.040441 0.005692 5.427672 0.356974 0.242135 -0.028811 16 H -0.003493 -0.000129 0.356974 0.539906 -0.028811 -0.006651 17 C 0.005692 -0.040441 0.242135 -0.028811 5.427672 0.356974 18 H -0.000129 -0.003493 -0.028811 -0.006651 0.356974 0.539906 19 C -0.002350 -0.000080 0.281868 -0.028608 -0.040003 0.003705 20 C -0.000080 -0.002350 -0.040003 0.003705 0.281868 -0.028608 21 O 0.003688 0.000001 -0.075054 -0.000880 0.003332 -0.000037 22 O 0.000001 0.003688 0.003332 -0.000037 -0.075054 -0.000880 23 O 0.000087 0.000087 -0.091160 0.001872 -0.091160 0.001872 19 20 21 22 23 1 C 0.000899 0.003903 -0.000008 0.000079 -0.000119 2 C 0.000228 -0.024671 -0.000012 0.002074 0.000167 3 C -0.024671 0.000228 0.002074 -0.000012 0.000167 4 C 0.003903 0.000899 0.000079 -0.000008 -0.000119 5 H 0.000012 -0.000113 0.000000 0.000001 0.000000 6 H -0.000113 0.000012 0.000001 0.000000 0.000000 7 C 0.001738 -0.006731 0.000036 -0.002612 0.000998 8 H -0.000544 0.009802 -0.000002 0.001694 -0.000534 9 H -0.000042 0.000107 -0.000001 -0.000007 0.000015 10 C -0.006731 0.001738 -0.002612 0.000036 0.000998 11 H 0.009802 -0.000544 0.001694 -0.000002 -0.000534 12 H 0.000107 -0.000042 -0.000007 -0.000001 0.000015 13 H -0.002350 -0.000080 0.003688 0.000001 0.000087 14 H -0.000080 -0.002350 0.000001 0.003688 0.000087 15 C 0.281868 -0.040003 -0.075054 0.003332 -0.091160 16 H -0.028608 0.003705 -0.000880 -0.000037 0.001872 17 C -0.040003 0.281868 0.003332 -0.075054 -0.091160 18 H 0.003705 -0.028608 -0.000037 -0.000880 0.001872 19 C 4.385706 -0.015411 0.598773 -0.000011 0.208957 20 C -0.015411 4.385706 -0.000011 0.598773 0.208957 21 O 0.598773 -0.000011 7.969841 -0.000031 -0.064894 22 O -0.000011 0.598773 -0.000031 7.969841 -0.064894 23 O 0.208957 0.208957 -0.064894 -0.064894 8.336481 Mulliken charges: 1 1 C -0.110980 2 C -0.133339 3 C -0.133339 4 C -0.110980 5 H 0.139960 6 H 0.139960 7 C -0.295018 8 H 0.163106 9 H 0.154873 10 C -0.295018 11 H 0.163106 12 H 0.154873 13 H 0.151549 14 H 0.151549 15 C -0.219638 16 H 0.186221 17 C -0.219638 18 H 0.186221 19 C 0.622866 20 C 0.622866 21 O -0.435973 22 O -0.435973 23 O -0.447258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028980 2 C 0.018210 3 C 0.018210 4 C 0.028980 7 C 0.022962 10 C 0.022962 15 C -0.033417 17 C -0.033417 19 C 0.622866 20 C 0.622866 21 O -0.435973 22 O -0.435973 23 O -0.447258 Electronic spatial extent (au): = 1834.0892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3867 Y= 4.5526 Z= 0.0000 Tot= 4.7591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1439 YY= -81.1659 ZZ= -82.5540 XY= -2.0159 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8107 YY= -3.2113 ZZ= -4.5994 XY= -2.0159 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2645 YYY= 9.1349 ZZZ= 0.0000 XYY= 7.5354 XXY= -8.7804 XXZ= 0.0000 XZZ= 3.3455 YZZ= 25.4794 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.7929 YYYY= -1201.9541 ZZZZ= -841.2154 XXXY= -5.7465 XXXZ= 0.0000 YYYX= 5.4089 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.0716 XXZZ= -182.7280 YYZZ= -360.9378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5604 N-N= 8.324208274843D+02 E-N=-3.092114652596D+03 KE= 6.072039146766D+02 Symmetry A' KE= 3.420494113258D+02 Symmetry A" KE= 2.651545033508D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C10H10O3|XO213|27- Nov-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity genchk||Title Card Required||0,1|C,0.6633591578,2.3469231768,0.6694627018|C,0.031552 4322,1.1214103188,1.2970798878|C,0.0315524322,1.12141032,-1.2970798867 |C,0.6633591578,2.3469231774,-0.6694626996|H,1.0628276847,3.1533772835 ,1.2783035569|H,1.0628276847,3.1533772846,-1.278303554|C,-1.4313908559 ,1.0264451723,0.7776482725|H,-1.9104123327,0.1243843017,1.1756130984|H ,-1.9978927861,1.877694026,1.1667056047|C,-1.4313908559,1.026445173,-0 .7776482715|H,-1.9104123327,0.1243843028,-1.1756130983|H,-1.9978927861 ,1.8776940271,-1.166705603|H,0.0568288336,1.1372766918,-2.3893840802|H ,0.0568288336,1.1372766896,2.3893840812|C,0.8346826076,-0.1106008759,- 0.7698780586|H,1.8438501874,-0.0860860178,-1.1926627319|C,0.8346826076 ,-0.1106008766,0.7698780585|H,1.8438501874,-0.0860860189,1.1926627318| C,0.2066988428,-1.4422908675,-1.1506208607|C,0.2066988428,-1.442290868 5,1.1506208594|O,-0.0105264083,-1.8859322729,-2.2416469146|O,-0.010526 4083,-1.885932275,2.2416469128|O,-0.1310870331,-2.1509656021,-0.000000 001||Version=EM64W-G09RevD.01|State=1-A'|HF=-612.7557854|RMSD=2.840e-0 09|RMSF=2.027e-005|Dipole=0.5245406,1.7973864,0.|Quadrupole=5.8410969, -2.4215431,-3.4195537,-1.402262,0.,0.|PG=CS [SG(O1),X(C10H10O2)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:30:32 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6633591578,2.3469231768,0.6694627018 C,0,0.0315524322,1.1214103188,1.2970798878 C,0,0.0315524322,1.12141032,-1.2970798867 C,0,0.6633591578,2.3469231774,-0.6694626996 H,0,1.0628276847,3.1533772835,1.2783035569 H,0,1.0628276847,3.1533772846,-1.278303554 C,0,-1.4313908559,1.0264451723,0.7776482725 H,0,-1.9104123327,0.1243843017,1.1756130984 H,0,-1.9978927861,1.877694026,1.1667056047 C,0,-1.4313908559,1.026445173,-0.7776482715 H,0,-1.9104123327,0.1243843028,-1.1756130983 H,0,-1.9978927861,1.8776940271,-1.166705603 H,0,0.0568288336,1.1372766918,-2.3893840802 H,0,0.0568288336,1.1372766896,2.3893840812 C,0,0.8346826076,-0.1106008759,-0.7698780586 H,0,1.8438501874,-0.0860860178,-1.1926627319 C,0,0.8346826076,-0.1106008766,0.7698780585 H,0,1.8438501874,-0.0860860189,1.1926627318 C,0,0.2066988428,-1.4422908675,-1.1506208607 C,0,0.2066988428,-1.4422908685,1.1506208594 O,0,-0.0105264083,-1.8859322729,-2.2416469146 O,0,-0.0105264083,-1.885932275,2.2416469128 O,0,-0.1310870331,-2.1509656021,-0.000000001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3389 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5553 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5553 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5623 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.094 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5553 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.094 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5398 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5208 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5208 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1976 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1976 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4748 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4398 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0789 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.6571 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 113.1254 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.4834 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.8848 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.8254 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.6871 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 107.6571 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 113.1254 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.4834 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.8848 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.8254 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.6871 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4748 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0789 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4398 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.8795 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.7101 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.5099 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.5539 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.288 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.8312 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.5099 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.8795 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.7101 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.288 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.8312 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.5539 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.0259 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.7216 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.1897 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.7249 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.6781 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.499 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.7216 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.0259 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.1897 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 112.7249 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.499 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.6781 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 128.8547 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.8062 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.3365 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 128.8547 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.8062 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 121.3365 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 111.3892 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.996 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.1336 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.5773 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.1089 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.7616 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.3179 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.0779 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.0779 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.4942 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.2527 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.9674 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.2699 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.9832 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.2033 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 62.4628 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.7159 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.064 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.5947 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.3027 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -171.8842 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.1954 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -175.9072 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -56.0942 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.338 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -54.4406 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 65.3724 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.996 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.1089 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.1336 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.7616 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.5773 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.3179 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.9674 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -177.4942 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.2527 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -179.2033 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 58.2699 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.9832 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.064 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -62.4628 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.7159 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.3027 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.5947 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 171.8842 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 175.9072 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.1954 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 56.0942 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 54.4406 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.338 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -65.3724 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 121.6837 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.9295 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -121.6837 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.3868 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.9295 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.3868 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.7082 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 121.6531 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.7082 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -116.6387 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -121.6531 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 116.6387 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 60.2161 calculate D2E/DX2 analytically ! ! D72 D(3,15,19,23) -119.1962 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -60.3653 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 120.2224 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 179.5545 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 0.1422 calculate D2E/DX2 analytically ! ! D77 D(2,17,20,22) -60.2161 calculate D2E/DX2 analytically ! ! D78 D(2,17,20,23) 119.1962 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) -179.5545 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -0.1422 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) 60.3653 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -120.2224 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -0.2443 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -179.7085 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 0.2443 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 179.7085 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 0.663359 2.346923 0.669463 2 6 0 0.031552 1.121410 1.297080 3 6 0 0.031552 1.121410 -1.297080 4 6 0 0.663359 2.346923 -0.669463 5 1 0 1.062828 3.153377 1.278304 6 1 0 1.062828 3.153377 -1.278304 7 6 0 -1.431391 1.026445 0.777648 8 1 0 -1.910412 0.124384 1.175613 9 1 0 -1.997893 1.877694 1.166706 10 6 0 -1.431391 1.026445 -0.777648 11 1 0 -1.910412 0.124384 -1.175613 12 1 0 -1.997893 1.877694 -1.166706 13 1 0 0.056829 1.137277 -2.389384 14 1 0 0.056829 1.137277 2.389384 15 6 0 0.834683 -0.110601 -0.769878 16 1 0 1.843850 -0.086086 -1.192663 17 6 0 0.834683 -0.110601 0.769878 18 1 0 1.843850 -0.086086 1.192663 19 6 0 0.206699 -1.442291 -1.150621 20 6 0 0.206699 -1.442291 1.150621 21 8 0 -0.010526 -1.885932 -2.241647 22 8 0 -0.010526 -1.885932 2.241647 23 8 0 -0.131087 -2.150966 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514914 0.000000 3 C 2.401739 2.594160 0.000000 4 C 1.338925 2.401739 1.514914 0.000000 5 H 1.086568 2.278765 3.438752 2.145632 0.000000 6 H 2.145632 3.438752 2.278765 1.086568 2.556607 7 C 2.478577 1.555323 2.540417 2.868060 3.315965 8 H 3.438047 2.186331 3.298408 3.868887 4.245645 9 H 2.747670 2.169703 3.280374 3.267101 3.317805 10 C 2.868060 2.540417 1.555323 2.478577 3.869355 11 H 3.868887 3.298408 2.186331 3.438047 4.902720 12 H 3.267101 3.280374 2.169703 2.747670 4.119884 13 H 3.344797 3.686585 1.092712 2.188436 4.304489 14 H 2.188436 1.092712 3.686585 3.344797 2.512209 15 C 2.853152 2.536767 1.562310 2.465534 3.860136 16 H 3.283383 3.307762 2.180223 2.754420 4.148469 17 C 2.465534 1.562310 2.536767 2.853152 3.311208 18 H 2.754420 2.180223 3.307762 3.283383 3.333385 19 C 4.228402 3.548870 2.573847 3.846842 5.268092 20 C 3.846842 2.573847 3.548870 4.228402 4.676476 21 O 5.181288 4.644186 3.152473 4.565408 6.239934 22 O 4.565408 3.152473 4.644186 5.181288 5.241637 23 O 4.616311 3.523821 3.523821 4.616311 5.585297 6 7 8 9 10 6 H 0.000000 7 C 3.869355 0.000000 8 H 4.902720 1.096153 0.000000 9 H 4.119884 1.094036 1.755513 0.000000 10 C 3.315965 1.555297 2.204179 2.196830 0.000000 11 H 4.245645 2.204179 2.351226 2.927150 1.096153 12 H 3.317805 2.196830 2.927150 2.333411 1.094036 13 H 2.512209 3.501025 4.195854 4.173233 2.196537 14 H 4.304489 2.196537 2.523733 2.503006 3.501025 15 C 3.311208 2.970320 3.372788 3.965748 2.535355 16 H 3.333385 3.980836 4.443818 4.917524 3.483844 17 C 3.860136 2.535355 2.784849 3.483428 2.970320 18 H 4.148469 3.483844 3.760196 4.314637 3.980836 19 C 4.676476 3.534999 3.513971 4.610046 2.986152 20 C 5.268092 2.986152 2.633867 3.985321 3.534999 21 O 5.241637 4.429102 4.396431 5.452648 3.555853 22 O 6.239934 3.555853 2.964349 4.389762 4.429102 23 O 5.585297 3.520151 3.118538 4.590889 3.520151 11 12 13 14 15 11 H 0.000000 12 H 1.755513 0.000000 13 H 2.523733 2.503006 0.000000 14 H 4.195854 4.173233 4.778768 0.000000 15 C 2.784849 3.483428 2.187477 3.484708 0.000000 16 H 3.760196 4.314637 2.474309 4.185824 1.094425 17 C 3.372788 3.965748 3.484708 2.187477 1.539756 18 H 4.443818 4.917524 4.185824 2.474309 2.206941 19 C 2.633867 3.985321 2.865513 4.382723 1.520765 20 C 3.513971 4.610046 4.382723 2.865513 2.419933 21 O 2.964349 4.389762 3.027566 5.530893 2.456071 22 O 4.396431 5.452648 5.530893 3.027566 3.596590 23 O 3.118538 4.590889 4.069030 4.069030 2.385060 16 17 18 19 20 16 H 0.000000 17 C 2.206941 0.000000 18 H 2.385325 1.094425 0.000000 19 C 2.126340 2.419933 3.163943 0.000000 20 C 3.163943 1.520765 2.126340 2.301242 0.000000 21 O 2.789001 3.596590 4.297981 1.197640 3.428044 22 O 4.297981 2.456071 2.789001 3.428044 1.197640 23 O 3.096215 2.385060 3.096215 1.392928 1.392928 21 22 23 21 O 0.000000 22 O 4.483294 0.000000 23 O 2.260477 2.260477 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684914 2.335508 0.669463 2 6 0 0.038783 1.117487 1.297080 3 6 0 0.038783 1.117487 -1.297080 4 6 0 0.684914 2.335508 -0.669463 5 1 0 1.093809 3.137224 1.278304 6 1 0 1.093809 3.137224 -1.278304 7 6 0 -1.425173 1.039679 0.777648 8 1 0 -1.914737 0.143296 1.175613 9 1 0 -1.981657 1.897511 1.166706 10 6 0 -1.425173 1.039679 -0.777648 11 1 0 -1.914737 0.143296 -1.175613 12 1 0 -1.981657 1.897511 -1.166706 13 1 0 0.064243 1.133056 -2.389384 14 1 0 0.064243 1.133056 2.389384 15 6 0 0.827414 -0.123855 -0.769878 16 1 0 1.836800 -0.111173 -1.192663 17 6 0 0.827414 -0.123855 0.769878 18 1 0 1.836800 -0.111173 1.192663 19 6 0 0.183861 -1.448092 -1.150621 20 6 0 0.183861 -1.448092 1.150621 21 8 0 -0.038550 -1.889156 -2.241647 22 8 0 -0.038550 -1.889156 2.241647 23 8 0 -0.162210 -2.152758 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702878 0.9073600 0.6735526 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4208274843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.31D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\exo_product_6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.755785447 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.11D+02 4.96D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 2.96D+01 1.18D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.00D+00 2.07D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.02D-02 1.57D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 7.18D-05 1.64D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 2.12D-07 5.49D-05. 21 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 3.44D-10 1.69D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 5.24D-13 8.55D-08. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 1.02D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 259 with 39 vectors. Isotropic polarizability for W= 0.000000 95.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22045 -19.16120 -19.16120 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21947 -10.21944 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13838 -1.07384 Alpha occ. eigenvalues -- -1.03467 -0.89385 -0.79622 -0.78103 -0.75888 Alpha occ. eigenvalues -- -0.68888 -0.63768 -0.63504 -0.60872 -0.56759 Alpha occ. eigenvalues -- -0.54157 -0.51264 -0.51213 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46037 -0.43989 -0.43847 -0.42617 -0.42171 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40228 -0.37925 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33009 -0.32984 -0.32217 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26433 Alpha virt. eigenvalues -- -0.03117 -0.00781 0.00139 0.06851 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14255 0.14453 Alpha virt. eigenvalues -- 0.15695 0.16544 0.17183 0.17864 0.18640 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21273 0.22503 0.24732 Alpha virt. eigenvalues -- 0.25031 0.27229 0.33493 0.33960 0.34178 Alpha virt. eigenvalues -- 0.36548 0.39368 0.41766 0.45278 0.47233 Alpha virt. eigenvalues -- 0.49938 0.52031 0.53935 0.55503 0.57756 Alpha virt. eigenvalues -- 0.58033 0.59494 0.59961 0.61234 0.62184 Alpha virt. eigenvalues -- 0.62475 0.62548 0.63939 0.66103 0.67599 Alpha virt. eigenvalues -- 0.70109 0.70115 0.70218 0.74756 0.75651 Alpha virt. eigenvalues -- 0.77333 0.79174 0.80719 0.81534 0.82992 Alpha virt. eigenvalues -- 0.83154 0.83516 0.84013 0.85494 0.85845 Alpha virt. eigenvalues -- 0.85968 0.87641 0.89150 0.90612 0.94621 Alpha virt. eigenvalues -- 0.94729 0.97306 0.98021 1.00591 1.01367 Alpha virt. eigenvalues -- 1.02123 1.06464 1.07394 1.07648 1.11038 Alpha virt. eigenvalues -- 1.12721 1.17549 1.19634 1.22350 1.24052 Alpha virt. eigenvalues -- 1.28436 1.33087 1.36373 1.39456 1.39568 Alpha virt. eigenvalues -- 1.45517 1.48299 1.52908 1.56841 1.60443 Alpha virt. eigenvalues -- 1.60816 1.62708 1.66302 1.67769 1.68147 Alpha virt. eigenvalues -- 1.70421 1.71802 1.72576 1.72918 1.76189 Alpha virt. eigenvalues -- 1.76444 1.77685 1.78933 1.80587 1.84452 Alpha virt. eigenvalues -- 1.85312 1.86651 1.88107 1.89116 1.89883 Alpha virt. eigenvalues -- 1.95071 1.97351 1.98918 1.99856 2.00292 Alpha virt. eigenvalues -- 2.02214 2.04293 2.05548 2.05657 2.11064 Alpha virt. eigenvalues -- 2.14020 2.16954 2.20941 2.22367 2.24390 Alpha virt. eigenvalues -- 2.26605 2.31770 2.33409 2.34511 2.38657 Alpha virt. eigenvalues -- 2.41848 2.44116 2.44563 2.45638 2.49768 Alpha virt. eigenvalues -- 2.53172 2.58684 2.60773 2.61390 2.64845 Alpha virt. eigenvalues -- 2.65887 2.69560 2.71372 2.73222 2.73635 Alpha virt. eigenvalues -- 2.74198 2.80636 2.81068 2.84856 2.88762 Alpha virt. eigenvalues -- 2.95470 2.98657 3.00494 3.13792 3.22298 Alpha virt. eigenvalues -- 4.04331 4.11536 4.12407 4.23888 4.25433 Alpha virt. eigenvalues -- 4.34737 4.41118 4.43047 4.52481 4.59052 Alpha virt. eigenvalues -- 4.63927 4.87437 4.97900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941982 0.382183 -0.045186 0.663006 0.369383 -0.045122 2 C 0.382183 4.932270 -0.002626 -0.045186 -0.045118 0.005426 3 C -0.045186 -0.002626 4.932270 0.382183 0.005426 -0.045118 4 C 0.663006 -0.045186 0.382183 4.941982 -0.045122 0.369383 5 H 0.369383 -0.045118 0.005426 -0.045122 0.579948 -0.006437 6 H -0.045122 0.005426 -0.045118 0.369383 -0.006437 0.579948 7 C -0.036251 0.373566 -0.039969 -0.031620 0.003507 -0.000171 8 H 0.004614 -0.031847 0.001195 0.000993 -0.000169 0.000018 9 H -0.003985 -0.030654 0.001431 0.001936 0.000543 -0.000011 10 C -0.031620 -0.039969 0.373566 -0.036251 -0.000171 0.003507 11 H 0.000993 0.001195 -0.031847 0.004614 0.000018 -0.000169 12 H 0.001936 0.001431 -0.030654 -0.003985 -0.000011 0.000543 13 H 0.006238 -0.000120 0.371796 -0.032809 -0.000122 -0.005361 14 H -0.032809 0.371796 -0.000120 0.006238 -0.005361 -0.000122 15 C -0.027335 -0.036468 0.341994 -0.038507 0.000050 0.003104 16 H 0.000373 0.002397 -0.024719 -0.003666 -0.000010 0.000683 17 C -0.038507 0.341994 -0.036468 -0.027335 0.003104 0.000050 18 H -0.003666 -0.024719 0.002397 0.000373 0.000683 -0.000010 19 C 0.000899 0.000228 -0.024671 0.003903 0.000012 -0.000113 20 C 0.003903 -0.024671 0.000228 0.000899 -0.000113 0.000012 21 O -0.000008 -0.000012 0.002074 0.000079 0.000000 0.000001 22 O 0.000079 0.002074 -0.000012 -0.000008 0.000001 0.000000 23 O -0.000119 0.000167 0.000167 -0.000119 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036251 0.004614 -0.003985 -0.031620 0.000993 0.001936 2 C 0.373566 -0.031847 -0.030654 -0.039969 0.001195 0.001431 3 C -0.039969 0.001195 0.001431 0.373566 -0.031847 -0.030654 4 C -0.031620 0.000993 0.001936 -0.036251 0.004614 -0.003985 5 H 0.003507 -0.000169 0.000543 -0.000171 0.000018 -0.000011 6 H -0.000171 0.000018 -0.000011 0.003507 -0.000169 0.000543 7 C 5.102627 0.364680 0.371887 0.344825 -0.032677 -0.029378 8 H 0.364680 0.566163 -0.032935 -0.032677 -0.007226 0.003835 9 H 0.371887 -0.032935 0.569862 -0.029378 0.003835 -0.010145 10 C 0.344825 -0.032677 -0.029378 5.102627 0.364680 0.371887 11 H -0.032677 -0.007226 0.003835 0.364680 0.566163 -0.032935 12 H -0.029378 0.003835 -0.010145 0.371887 -0.032935 0.569862 13 H 0.005094 -0.000129 -0.000138 -0.037225 -0.001352 -0.002651 14 H -0.037225 -0.001352 -0.002651 0.005094 -0.000129 -0.000138 15 C -0.022899 0.001810 0.000128 -0.039352 -0.010561 0.005468 16 H 0.000050 -0.000015 0.000012 0.004894 0.000081 -0.000150 17 C -0.039352 -0.010561 0.005468 -0.022899 0.001810 0.000128 18 H 0.004894 0.000081 -0.000150 0.000050 -0.000015 0.000012 19 C 0.001738 -0.000544 -0.000042 -0.006731 0.009802 0.000107 20 C -0.006731 0.009802 0.000107 0.001738 -0.000544 -0.000042 21 O 0.000036 -0.000002 -0.000001 -0.002612 0.001694 -0.000007 22 O -0.002612 0.001694 -0.000007 0.000036 -0.000002 -0.000001 23 O 0.000998 -0.000534 0.000015 0.000998 -0.000534 0.000015 13 14 15 16 17 18 1 C 0.006238 -0.032809 -0.027335 0.000373 -0.038507 -0.003666 2 C -0.000120 0.371796 -0.036468 0.002397 0.341994 -0.024719 3 C 0.371796 -0.000120 0.341994 -0.024719 -0.036468 0.002397 4 C -0.032809 0.006238 -0.038507 -0.003666 -0.027335 0.000373 5 H -0.000122 -0.005361 0.000050 -0.000010 0.003104 0.000683 6 H -0.005361 -0.000122 0.003104 0.000683 0.000050 -0.000010 7 C 0.005094 -0.037225 -0.022899 0.000050 -0.039352 0.004894 8 H -0.000129 -0.001352 0.001810 -0.000015 -0.010561 0.000081 9 H -0.000138 -0.002651 0.000128 0.000012 0.005468 -0.000150 10 C -0.037225 0.005094 -0.039352 0.004894 -0.022899 0.000050 11 H -0.001352 -0.000129 -0.010561 0.000081 0.001810 -0.000015 12 H -0.002651 -0.000138 0.005468 -0.000150 0.000128 0.000012 13 H 0.582256 -0.000001 -0.040441 -0.003493 0.005692 -0.000129 14 H -0.000001 0.582256 0.005692 -0.000129 -0.040441 -0.003493 15 C -0.040441 0.005692 5.427671 0.356974 0.242135 -0.028811 16 H -0.003493 -0.000129 0.356974 0.539906 -0.028811 -0.006651 17 C 0.005692 -0.040441 0.242135 -0.028811 5.427671 0.356974 18 H -0.000129 -0.003493 -0.028811 -0.006651 0.356974 0.539906 19 C -0.002350 -0.000080 0.281868 -0.028608 -0.040003 0.003705 20 C -0.000080 -0.002350 -0.040003 0.003705 0.281868 -0.028608 21 O 0.003688 0.000001 -0.075054 -0.000880 0.003332 -0.000037 22 O 0.000001 0.003688 0.003332 -0.000037 -0.075054 -0.000880 23 O 0.000087 0.000087 -0.091160 0.001872 -0.091160 0.001872 19 20 21 22 23 1 C 0.000899 0.003903 -0.000008 0.000079 -0.000119 2 C 0.000228 -0.024671 -0.000012 0.002074 0.000167 3 C -0.024671 0.000228 0.002074 -0.000012 0.000167 4 C 0.003903 0.000899 0.000079 -0.000008 -0.000119 5 H 0.000012 -0.000113 0.000000 0.000001 0.000000 6 H -0.000113 0.000012 0.000001 0.000000 0.000000 7 C 0.001738 -0.006731 0.000036 -0.002612 0.000998 8 H -0.000544 0.009802 -0.000002 0.001694 -0.000534 9 H -0.000042 0.000107 -0.000001 -0.000007 0.000015 10 C -0.006731 0.001738 -0.002612 0.000036 0.000998 11 H 0.009802 -0.000544 0.001694 -0.000002 -0.000534 12 H 0.000107 -0.000042 -0.000007 -0.000001 0.000015 13 H -0.002350 -0.000080 0.003688 0.000001 0.000087 14 H -0.000080 -0.002350 0.000001 0.003688 0.000087 15 C 0.281868 -0.040003 -0.075054 0.003332 -0.091160 16 H -0.028608 0.003705 -0.000880 -0.000037 0.001872 17 C -0.040003 0.281868 0.003332 -0.075054 -0.091160 18 H 0.003705 -0.028608 -0.000037 -0.000880 0.001872 19 C 4.385707 -0.015412 0.598773 -0.000011 0.208957 20 C -0.015412 4.385707 -0.000011 0.598773 0.208957 21 O 0.598773 -0.000011 7.969841 -0.000031 -0.064894 22 O -0.000011 0.598773 -0.000031 7.969841 -0.064894 23 O 0.208957 0.208957 -0.064894 -0.064894 8.336480 Mulliken charges: 1 1 C -0.110980 2 C -0.133338 3 C -0.133338 4 C -0.110980 5 H 0.139960 6 H 0.139960 7 C -0.295018 8 H 0.163106 9 H 0.154873 10 C -0.295018 11 H 0.163106 12 H 0.154873 13 H 0.151549 14 H 0.151549 15 C -0.219637 16 H 0.186221 17 C -0.219637 18 H 0.186221 19 C 0.622866 20 C 0.622866 21 O -0.435973 22 O -0.435973 23 O -0.447258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028980 2 C 0.018210 3 C 0.018210 4 C 0.028980 7 C 0.022962 10 C 0.022962 15 C -0.033416 17 C -0.033416 19 C 0.622866 20 C 0.622866 21 O -0.435973 22 O -0.435973 23 O -0.447258 APT charges: 1 1 C -0.032697 2 C 0.132539 3 C 0.132539 4 C -0.032697 5 H 0.015436 6 H 0.015436 7 C 0.068059 8 H -0.020824 9 H -0.027857 10 C 0.068059 11 H -0.020824 12 H -0.027857 13 H -0.028269 14 H -0.028269 15 C -0.075515 16 H -0.005620 17 C -0.075515 18 H -0.005620 19 C 1.102091 20 C 1.102091 21 O -0.693945 22 O -0.693945 23 O -0.866793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017261 2 C 0.104270 3 C 0.104270 4 C -0.017261 7 C 0.019377 10 C 0.019377 15 C -0.081135 17 C -0.081135 19 C 1.102091 20 C 1.102091 21 O -0.693945 22 O -0.693945 23 O -0.866793 Electronic spatial extent (au): = 1834.0892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3867 Y= 4.5526 Z= 0.0000 Tot= 4.7591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1439 YY= -81.1659 ZZ= -82.5540 XY= -2.0159 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8107 YY= -3.2113 ZZ= -4.5994 XY= -2.0159 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2645 YYY= 9.1348 ZZZ= 0.0000 XYY= 7.5354 XXY= -8.7804 XXZ= 0.0000 XZZ= 3.3455 YZZ= 25.4794 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.7929 YYYY= -1201.9541 ZZZZ= -841.2155 XXXY= -5.7465 XXXZ= 0.0000 YYYX= 5.4089 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.0716 XXZZ= -182.7281 YYZZ= -360.9379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5604 N-N= 8.324208274843D+02 E-N=-3.092114646593D+03 KE= 6.072039128483D+02 Symmetry A' KE= 3.420494102347D+02 Symmetry A" KE= 2.651545026137D+02 Exact polarizability: 77.376 5.403 98.815 0.000 0.000 111.024 Approx polarizability: 115.965 10.587 138.904 0.000 0.000 190.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.6113 -0.0005 -0.0005 0.0004 1.7680 16.6569 Low frequencies --- 65.5973 139.0378 164.2574 Diagonal vibrational polarizability: 9.4062542 10.8277790 17.7433658 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 -- 64.9308 139.0314 164.2527 Red. masses -- 5.0787 15.9323 5.4239 Frc consts -- 0.0126 0.1814 0.0862 IR Inten -- 0.1960 3.2786 4.8825 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.06 -0.01 0.00 0.00 0.08 -0.01 0.00 2 6 0.13 0.03 0.03 -0.01 0.00 0.00 -0.08 0.06 0.00 3 6 -0.13 -0.03 0.03 -0.01 0.00 0.00 -0.08 0.06 0.00 4 6 -0.08 -0.01 -0.06 -0.01 0.00 0.00 0.08 -0.01 0.00 5 1 0.15 0.02 -0.13 0.00 0.00 0.00 0.20 -0.07 0.00 6 1 -0.15 -0.02 -0.13 0.00 0.00 0.00 0.20 -0.07 0.00 7 6 0.07 0.08 0.19 -0.01 0.00 0.00 -0.09 0.25 0.00 8 1 0.05 0.15 0.33 -0.01 0.00 -0.01 -0.20 0.31 0.00 9 1 0.17 0.16 0.16 -0.01 0.00 0.00 0.03 0.33 0.00 10 6 -0.07 -0.08 0.19 -0.01 0.00 0.00 -0.09 0.25 0.00 11 1 -0.05 -0.15 0.33 -0.01 0.00 0.01 -0.20 0.31 0.00 12 1 -0.17 -0.16 0.16 -0.01 0.00 0.00 0.03 0.33 0.00 13 1 -0.25 -0.06 0.03 -0.01 0.00 0.00 -0.08 0.07 0.00 14 1 0.25 0.06 0.03 -0.01 0.00 0.00 -0.08 0.07 0.00 15 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.16 0.01 0.00 16 1 -0.03 0.12 -0.05 -0.01 -0.01 -0.02 -0.15 0.03 0.03 17 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.16 0.01 0.00 18 1 0.03 -0.12 -0.05 -0.01 -0.01 0.02 -0.15 0.03 -0.03 19 6 0.09 -0.03 -0.05 -0.05 0.03 0.00 0.00 -0.07 0.00 20 6 -0.09 0.03 -0.05 -0.05 0.03 0.00 0.00 -0.07 0.00 21 8 0.24 -0.08 -0.06 0.41 -0.19 0.00 0.12 -0.15 0.00 22 8 -0.24 0.08 -0.06 0.41 -0.19 0.00 0.12 -0.15 0.00 23 8 0.00 0.00 -0.06 -0.69 0.33 0.00 0.15 -0.14 0.00 4 5 6 A" A" A' Frequencies -- 185.9716 266.6604 320.4462 Red. masses -- 3.5788 2.2977 4.0284 Frc consts -- 0.0729 0.0963 0.2437 IR Inten -- 0.8504 0.2625 3.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.10 0.00 -0.03 0.12 -0.12 0.19 0.00 2 6 -0.01 0.09 0.00 -0.03 -0.04 0.02 0.10 0.06 0.00 3 6 0.01 -0.09 0.00 0.03 0.04 0.02 0.10 0.06 0.00 4 6 -0.02 -0.03 -0.10 0.00 0.03 0.12 -0.12 0.19 0.00 5 1 0.03 0.07 -0.15 0.00 -0.06 0.16 -0.45 0.35 0.01 6 1 -0.03 -0.07 -0.15 0.00 0.06 0.16 -0.45 0.35 -0.01 7 6 -0.01 0.16 0.00 -0.02 0.14 -0.02 0.11 0.04 0.00 8 1 -0.14 0.31 0.18 -0.25 0.33 0.13 0.11 0.04 -0.01 9 1 0.11 0.32 -0.19 0.18 0.36 -0.20 0.10 0.04 0.00 10 6 0.01 -0.16 0.00 0.02 -0.14 -0.02 0.11 0.04 0.00 11 1 0.14 -0.31 0.18 0.25 -0.33 0.13 0.11 0.04 0.01 12 1 -0.11 -0.32 -0.19 -0.18 -0.36 -0.20 0.10 0.04 0.00 13 1 0.01 -0.19 0.00 0.05 0.14 0.02 0.12 0.07 0.00 14 1 -0.01 0.19 0.00 -0.05 -0.14 0.02 0.12 0.07 0.00 15 6 0.06 -0.01 0.10 0.01 0.00 -0.06 0.03 -0.01 -0.01 16 1 0.08 0.01 0.16 0.01 -0.03 -0.05 0.04 -0.08 0.01 17 6 -0.06 0.01 0.10 -0.01 0.00 -0.06 0.03 -0.01 0.01 18 1 -0.08 -0.01 0.16 -0.01 0.03 -0.05 0.04 -0.08 -0.01 19 6 0.03 0.05 0.03 -0.02 -0.02 -0.04 -0.03 -0.05 0.00 20 6 -0.03 -0.05 0.03 0.02 0.02 -0.04 -0.03 -0.05 0.00 21 8 -0.04 0.19 -0.02 -0.04 -0.09 -0.01 -0.07 -0.18 0.06 22 8 0.04 -0.19 -0.02 0.04 0.09 -0.01 -0.07 -0.18 -0.06 23 8 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.02 0.00 7 8 9 A" A' A' Frequencies -- 383.8956 384.7910 435.0445 Red. masses -- 4.6459 2.8945 5.9425 Frc consts -- 0.4034 0.2525 0.6627 IR Inten -- 0.6757 3.1836 8.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.14 0.01 -0.12 -0.04 0.00 0.03 0.12 0.00 2 6 0.11 -0.12 -0.06 0.03 -0.11 0.00 0.07 0.08 0.00 3 6 -0.11 0.12 -0.06 0.03 -0.11 0.00 0.07 0.08 0.00 4 6 -0.19 0.14 0.01 -0.12 -0.04 0.00 0.03 0.12 0.00 5 1 0.37 -0.26 0.05 -0.39 0.10 -0.01 -0.09 0.17 0.01 6 1 -0.37 0.26 0.05 -0.39 0.10 0.01 -0.09 0.17 -0.01 7 6 0.09 0.00 -0.16 0.01 0.13 0.00 0.10 -0.09 0.00 8 1 -0.01 0.07 -0.13 -0.21 0.25 0.00 0.27 -0.19 -0.01 9 1 0.22 0.07 -0.13 0.23 0.27 0.00 -0.10 -0.21 0.00 10 6 -0.09 0.00 -0.16 0.01 0.13 0.00 0.10 -0.09 0.00 11 1 0.01 -0.07 -0.13 -0.21 0.25 0.00 0.27 -0.19 0.01 12 1 -0.22 -0.07 -0.13 0.23 0.27 0.00 -0.10 -0.21 0.00 13 1 0.03 0.10 -0.06 0.04 -0.14 0.00 0.09 0.09 0.00 14 1 -0.03 -0.10 -0.06 0.04 -0.14 0.00 0.09 0.09 0.00 15 6 -0.08 0.08 0.02 0.06 -0.08 0.02 -0.18 -0.04 0.03 16 1 -0.11 0.10 -0.06 0.05 -0.07 -0.01 -0.15 -0.25 0.08 17 6 0.08 -0.08 0.02 0.06 -0.08 -0.02 -0.18 -0.04 -0.03 18 1 0.11 -0.10 -0.06 0.05 -0.07 0.01 -0.15 -0.25 -0.08 19 6 -0.02 0.07 0.08 0.03 -0.04 0.00 -0.17 -0.04 -0.02 20 6 0.02 -0.07 0.08 0.03 -0.04 0.00 -0.17 -0.04 0.02 21 8 0.06 0.07 0.07 0.04 0.11 -0.06 0.12 0.13 -0.14 22 8 -0.06 -0.07 0.07 0.04 0.11 0.06 0.12 0.13 0.14 23 8 0.00 0.00 0.07 -0.05 -0.06 0.00 -0.03 -0.26 0.00 10 11 12 A" A" A' Frequencies -- 530.7673 571.5776 591.9072 Red. masses -- 3.8412 5.4414 6.3757 Frc consts -- 0.6376 1.0474 1.3161 IR Inten -- 1.4233 8.9854 7.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.05 0.02 0.11 0.15 0.15 -0.06 -0.20 0.00 2 6 -0.01 0.05 0.03 0.07 0.18 0.10 0.06 -0.09 0.18 3 6 0.01 -0.05 0.03 -0.07 -0.18 0.10 0.06 -0.09 -0.18 4 6 -0.17 0.05 0.02 -0.11 -0.15 0.15 -0.06 -0.20 0.00 5 1 0.36 -0.12 -0.02 0.19 0.24 -0.03 -0.34 0.04 -0.13 6 1 -0.36 0.12 -0.02 -0.19 -0.24 -0.03 -0.34 0.04 0.13 7 6 0.00 -0.02 -0.02 0.08 0.03 -0.14 0.17 -0.01 0.03 8 1 0.14 -0.12 -0.07 0.24 -0.04 -0.12 0.04 0.03 -0.03 9 1 -0.15 -0.13 0.01 -0.09 -0.08 -0.15 0.18 0.03 -0.06 10 6 0.00 0.02 -0.02 -0.08 -0.03 -0.14 0.17 -0.01 -0.03 11 1 -0.14 0.12 -0.07 -0.24 0.04 -0.12 0.04 0.03 0.03 12 1 0.15 0.13 0.01 0.09 0.08 -0.15 0.18 0.03 0.06 13 1 0.05 -0.06 0.03 0.15 -0.11 0.11 0.09 -0.09 -0.18 14 1 -0.05 0.06 0.03 -0.15 0.11 0.11 0.09 -0.09 0.18 15 6 0.14 0.01 0.07 -0.12 -0.11 0.07 -0.18 0.08 -0.01 16 1 0.22 0.20 0.25 -0.18 -0.13 -0.07 -0.12 -0.09 0.13 17 6 -0.14 -0.01 0.07 0.12 0.11 0.07 -0.18 0.08 0.01 18 1 -0.22 -0.20 0.25 0.18 0.13 -0.07 -0.12 -0.09 -0.13 19 6 0.17 -0.05 -0.07 -0.13 -0.08 -0.01 -0.13 0.16 0.04 20 6 -0.17 0.05 -0.07 0.13 0.08 -0.01 -0.13 0.16 -0.04 21 8 -0.11 -0.08 0.00 0.03 0.00 -0.10 0.05 -0.02 0.09 22 8 0.11 0.08 0.00 -0.03 0.00 -0.10 0.05 -0.02 -0.09 23 8 0.00 0.00 -0.07 0.00 0.00 -0.02 0.15 0.13 0.00 13 14 15 A' A" A" Frequencies -- 619.7074 637.7714 675.0842 Red. masses -- 12.8800 4.8635 4.3666 Frc consts -- 2.9143 1.1655 1.1725 IR Inten -- 0.7217 3.0779 0.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.09 0.13 0.11 -0.12 0.04 -0.05 2 6 0.00 -0.01 -0.07 0.13 0.00 -0.05 0.07 -0.06 0.06 3 6 0.00 -0.01 0.07 -0.13 0.00 -0.05 -0.07 0.06 0.06 4 6 0.02 0.04 0.00 0.09 -0.13 0.11 0.12 -0.04 -0.05 5 1 0.05 -0.01 0.05 -0.26 0.25 0.07 -0.29 0.13 -0.06 6 1 0.05 -0.01 -0.05 0.26 -0.25 0.07 0.29 -0.13 -0.06 7 6 -0.04 0.00 -0.01 0.14 0.01 -0.07 0.09 -0.02 -0.07 8 1 -0.02 0.00 0.02 0.17 0.02 0.00 -0.06 0.08 -0.03 9 1 -0.01 0.00 0.02 0.19 0.01 0.00 0.26 0.08 -0.05 10 6 -0.04 0.00 0.01 -0.14 -0.01 -0.07 -0.09 0.02 -0.07 11 1 -0.02 0.00 -0.02 -0.17 -0.02 0.00 0.06 -0.08 -0.03 12 1 -0.01 0.00 -0.02 -0.19 -0.01 0.00 -0.26 -0.08 -0.05 13 1 0.03 -0.08 0.08 -0.06 0.18 -0.05 0.08 -0.15 0.06 14 1 0.03 -0.08 -0.08 0.06 -0.18 -0.05 -0.08 0.15 0.06 15 6 0.04 0.02 0.12 0.04 0.01 -0.12 -0.08 0.12 0.20 16 1 -0.04 -0.15 -0.07 0.04 0.28 -0.12 -0.09 0.30 0.19 17 6 0.04 0.02 -0.12 -0.04 -0.01 -0.12 0.08 -0.12 0.20 18 1 -0.04 -0.15 0.07 -0.04 -0.28 -0.12 0.09 -0.30 0.19 19 6 -0.04 0.00 0.42 0.23 -0.06 0.04 0.00 0.10 -0.08 20 6 -0.04 0.00 -0.42 -0.23 0.06 0.04 0.00 -0.10 -0.08 21 8 0.07 0.12 0.43 -0.04 0.08 0.05 -0.04 -0.11 0.01 22 8 0.07 0.12 -0.43 0.04 -0.08 0.05 0.04 0.11 0.01 23 8 -0.11 -0.28 0.00 0.00 0.00 0.05 0.00 0.00 -0.13 16 17 18 A' A' A" Frequencies -- 692.5198 734.4255 772.0214 Red. masses -- 2.9304 2.0797 5.9369 Frc consts -- 0.8280 0.6609 2.0848 IR Inten -- 20.1390 6.0501 18.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.01 0.10 -0.06 0.00 0.07 0.13 0.05 2 6 0.04 -0.06 -0.17 -0.01 0.04 0.09 -0.01 0.10 0.03 3 6 0.04 -0.06 0.17 -0.01 0.04 -0.09 0.01 -0.10 0.03 4 6 0.13 0.01 0.01 0.10 -0.06 0.00 -0.07 -0.13 0.05 5 1 -0.53 0.25 0.12 -0.50 0.30 -0.06 0.12 0.24 -0.13 6 1 -0.53 0.25 -0.12 -0.50 0.30 0.06 -0.12 -0.24 -0.13 7 6 -0.11 -0.02 -0.03 -0.03 0.02 0.02 -0.06 0.05 -0.01 8 1 -0.08 -0.01 0.05 0.10 -0.09 -0.06 0.15 -0.08 -0.04 9 1 -0.02 0.00 0.05 -0.18 -0.10 0.07 -0.32 -0.09 -0.07 10 6 -0.11 -0.02 0.03 -0.03 0.02 -0.02 0.06 -0.05 -0.01 11 1 -0.08 -0.01 -0.05 0.10 -0.09 0.06 -0.15 0.08 -0.04 12 1 -0.02 0.00 -0.05 -0.18 -0.10 -0.07 0.32 0.09 -0.07 13 1 0.03 -0.10 0.17 0.00 0.06 -0.09 -0.03 0.06 0.03 14 1 0.03 -0.10 -0.17 0.00 0.06 0.09 0.03 -0.06 0.03 15 6 -0.02 -0.04 0.03 -0.03 0.04 -0.02 0.08 0.12 -0.14 16 1 -0.04 -0.09 -0.02 0.00 0.15 0.07 0.06 0.05 -0.20 17 6 -0.02 -0.04 -0.03 -0.03 0.04 0.02 -0.08 -0.12 -0.14 18 1 -0.04 -0.09 0.02 0.00 0.15 -0.07 -0.06 -0.05 -0.20 19 6 -0.07 0.07 -0.01 0.11 -0.07 0.01 -0.06 0.31 -0.03 20 6 -0.07 0.07 0.01 0.11 -0.07 -0.01 0.06 -0.31 -0.03 21 8 0.02 -0.01 0.00 -0.03 0.02 0.01 0.03 -0.04 0.15 22 8 0.02 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.04 0.15 23 8 0.09 0.09 0.00 -0.07 -0.03 0.00 0.00 0.00 -0.11 19 20 21 A' A' A" Frequencies -- 808.5849 841.6293 848.6719 Red. masses -- 4.4691 1.4782 2.6905 Frc consts -- 1.7216 0.6169 1.1417 IR Inten -- 5.5109 0.9439 1.5782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.04 0.06 0.01 -0.02 -0.04 0.04 2 6 -0.07 -0.05 -0.18 0.01 -0.02 0.03 -0.05 0.02 -0.13 3 6 -0.07 -0.05 0.18 0.01 -0.02 -0.03 0.05 -0.02 -0.13 4 6 -0.02 0.02 0.01 0.04 0.06 -0.01 0.02 0.04 0.04 5 1 0.01 -0.11 0.14 0.02 0.06 0.03 -0.09 -0.11 0.18 6 1 0.01 -0.11 -0.14 0.02 0.06 -0.03 0.09 0.11 0.18 7 6 0.18 0.01 -0.11 -0.01 -0.09 0.04 0.17 0.03 0.02 8 1 0.21 -0.02 -0.14 -0.30 0.20 0.35 0.37 -0.01 0.17 9 1 0.16 -0.03 -0.06 0.25 0.23 -0.30 0.15 -0.04 0.16 10 6 0.18 0.01 0.11 -0.01 -0.09 -0.04 -0.17 -0.03 0.02 11 1 0.21 -0.02 0.14 -0.30 0.20 -0.35 -0.37 0.01 0.17 12 1 0.16 -0.03 0.06 0.25 0.23 0.30 -0.15 0.04 0.16 13 1 -0.15 -0.13 0.18 0.04 -0.01 -0.03 0.15 -0.02 -0.13 14 1 -0.15 -0.13 -0.18 0.04 -0.01 0.03 -0.15 0.02 -0.13 15 6 -0.18 0.01 0.08 -0.04 0.03 0.00 0.10 -0.05 0.04 16 1 -0.13 0.28 0.23 0.00 0.04 0.10 0.16 -0.24 0.18 17 6 -0.18 0.01 -0.08 -0.04 0.03 0.00 -0.10 0.05 0.04 18 1 -0.13 0.28 -0.23 0.00 0.04 -0.10 -0.16 0.24 0.18 19 6 0.15 -0.06 0.00 0.04 -0.02 0.00 -0.08 0.05 -0.01 20 6 0.15 -0.06 0.00 0.04 -0.02 0.00 0.08 -0.05 -0.01 21 8 -0.03 0.02 0.02 -0.01 0.00 0.00 0.02 -0.02 0.00 22 8 -0.03 0.02 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.00 23 8 -0.04 0.07 0.00 -0.02 0.00 0.00 0.00 0.00 -0.03 22 23 24 A' A' A" Frequencies -- 860.5432 924.2560 939.6433 Red. masses -- 3.1037 3.1609 5.9663 Frc consts -- 1.3542 1.5909 3.1037 IR Inten -- 14.8633 2.8490 148.1145 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.04 -0.05 -0.01 -0.06 -0.04 0.03 2 6 -0.09 0.03 -0.05 0.09 -0.04 -0.08 -0.01 0.05 -0.06 3 6 -0.09 0.03 0.05 0.09 -0.04 0.08 0.01 -0.05 -0.06 4 6 0.03 -0.08 0.01 -0.04 -0.05 0.01 0.06 0.04 0.03 5 1 -0.24 0.05 0.00 0.04 -0.12 0.02 0.23 -0.31 0.19 6 1 -0.24 0.05 0.00 0.04 -0.12 -0.02 -0.23 0.31 0.19 7 6 0.08 -0.03 -0.12 -0.04 0.01 0.10 -0.03 0.00 0.02 8 1 -0.03 0.11 0.04 0.03 -0.05 0.06 -0.02 0.01 0.04 9 1 0.18 0.10 -0.28 0.01 -0.02 0.25 -0.01 0.01 0.03 10 6 0.08 -0.03 0.12 -0.04 0.01 -0.10 0.03 0.00 0.02 11 1 -0.03 0.11 -0.04 0.03 -0.05 -0.06 0.02 -0.01 0.04 12 1 0.18 0.10 0.28 0.01 -0.02 -0.25 0.01 -0.01 0.03 13 1 -0.32 0.12 0.05 0.37 -0.14 0.08 -0.02 -0.15 -0.07 14 1 -0.32 0.12 -0.05 0.37 -0.14 -0.08 0.02 0.15 -0.07 15 6 0.10 0.13 -0.06 0.01 0.19 0.10 -0.15 -0.10 0.00 16 1 0.02 0.17 -0.25 0.06 0.33 0.22 -0.21 -0.19 -0.15 17 6 0.10 0.13 0.06 0.01 0.19 -0.10 0.15 0.10 0.00 18 1 0.02 0.17 0.25 0.06 0.33 -0.22 0.21 0.19 -0.15 19 6 -0.08 0.02 -0.02 -0.02 0.02 -0.04 0.09 -0.05 0.13 20 6 -0.08 0.02 0.02 -0.02 0.02 0.04 -0.09 0.05 0.13 21 8 0.01 -0.02 -0.03 -0.02 -0.04 -0.03 -0.02 0.01 0.13 22 8 0.01 -0.02 0.03 -0.02 -0.04 0.03 0.02 -0.01 0.13 23 8 -0.03 -0.14 0.00 -0.05 -0.12 0.00 0.00 0.00 -0.44 25 26 27 A" A' A" Frequencies -- 965.5838 967.5606 974.8884 Red. masses -- 1.3936 2.3577 2.0500 Frc consts -- 0.7656 1.3004 1.1479 IR Inten -- 7.1887 0.2856 22.9294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.00 -0.06 -0.13 -0.04 0.09 0.09 -0.01 2 6 -0.01 -0.02 0.00 0.04 0.15 -0.09 -0.02 -0.09 -0.01 3 6 0.01 0.02 0.00 0.04 0.15 0.09 0.02 0.09 -0.01 4 6 0.09 -0.08 0.00 -0.06 -0.13 0.04 -0.09 -0.09 -0.01 5 1 0.63 -0.24 -0.06 -0.10 -0.11 -0.06 -0.05 0.33 -0.23 6 1 -0.63 0.24 -0.06 -0.10 -0.11 0.06 0.05 -0.33 -0.23 7 6 0.02 -0.02 0.00 0.00 -0.02 0.05 0.00 -0.08 0.01 8 1 -0.06 0.02 0.01 0.11 0.06 0.35 -0.25 0.05 -0.01 9 1 0.10 0.03 0.01 0.01 0.07 -0.13 0.26 0.08 0.04 10 6 -0.02 0.02 0.00 0.00 -0.02 -0.05 0.00 0.08 0.01 11 1 0.06 -0.02 0.01 0.11 0.06 -0.35 0.25 -0.05 -0.01 12 1 -0.10 -0.03 0.01 0.01 0.07 0.13 -0.26 -0.08 0.04 13 1 0.05 0.07 0.00 0.18 0.45 0.10 0.07 0.30 0.00 14 1 -0.05 -0.07 0.00 0.18 0.45 -0.10 -0.07 -0.30 0.00 15 6 0.01 0.00 0.01 -0.02 -0.06 -0.01 0.05 -0.06 0.02 16 1 0.02 0.00 0.03 -0.03 -0.09 -0.03 0.09 -0.17 0.12 17 6 -0.01 0.00 0.01 -0.02 -0.06 0.01 -0.05 0.06 0.02 18 1 -0.02 0.00 0.03 -0.03 -0.09 0.03 -0.09 0.17 0.12 19 6 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.02 0.04 20 6 0.00 -0.01 -0.01 0.03 -0.02 -0.01 0.03 0.02 0.04 21 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 22 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 23 8 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 -0.09 28 29 30 A" A' A" Frequencies -- 1012.5605 1036.9405 1044.7938 Red. masses -- 5.8211 2.4868 2.4393 Frc consts -- 3.5164 1.5754 1.5688 IR Inten -- 29.3230 0.2953 4.4259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.11 -0.11 0.03 0.03 0.01 -0.04 0.02 0.04 2 6 0.05 -0.03 0.29 -0.10 -0.05 -0.03 0.18 -0.01 -0.08 3 6 -0.05 0.03 0.29 -0.10 -0.05 0.03 -0.18 0.01 -0.08 4 6 0.10 0.11 -0.11 0.03 0.03 -0.01 0.04 -0.02 0.04 5 1 -0.01 -0.16 -0.10 -0.08 -0.03 0.17 -0.01 -0.09 0.17 6 1 0.01 0.16 -0.10 -0.08 -0.03 -0.17 0.01 0.09 0.17 7 6 0.13 0.01 -0.09 0.07 0.01 0.20 -0.09 0.01 -0.01 8 1 0.05 0.01 -0.19 0.14 -0.03 0.21 -0.09 -0.03 -0.12 9 1 0.03 -0.03 -0.14 0.11 -0.01 0.31 -0.17 0.00 -0.10 10 6 -0.13 -0.01 -0.09 0.07 0.01 -0.20 0.09 -0.01 -0.01 11 1 -0.05 -0.01 -0.19 0.14 -0.03 -0.21 0.09 0.03 -0.12 12 1 -0.03 0.03 -0.14 0.11 -0.01 -0.31 0.17 0.00 -0.10 13 1 -0.22 0.02 0.29 -0.03 -0.02 0.03 -0.52 0.01 -0.09 14 1 0.22 -0.02 0.29 -0.03 -0.02 -0.03 0.52 -0.01 -0.09 15 6 0.18 -0.08 -0.11 0.00 -0.01 -0.09 0.08 -0.04 0.06 16 1 0.18 -0.10 -0.11 -0.15 0.12 -0.44 0.14 -0.03 0.21 17 6 -0.18 0.08 -0.11 0.00 -0.01 0.09 -0.08 0.04 0.06 18 1 -0.18 0.10 -0.11 -0.15 0.12 0.44 -0.14 0.03 0.21 19 6 -0.08 -0.04 0.07 -0.01 -0.01 0.01 -0.06 0.00 0.01 20 6 0.08 0.04 0.07 -0.01 -0.01 -0.01 0.06 0.00 0.01 21 8 0.02 0.01 0.03 0.00 0.01 0.00 0.01 -0.01 -0.01 22 8 -0.02 -0.01 0.03 0.00 0.01 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 -0.10 0.00 0.01 0.00 0.00 0.00 -0.02 31 32 33 A" A' A" Frequencies -- 1092.9287 1097.2554 1102.6692 Red. masses -- 1.9788 2.8155 2.8396 Frc consts -- 1.3927 1.9972 2.0342 IR Inten -- 38.1418 4.7290 103.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.02 -0.02 0.01 0.01 0.02 0.02 2 6 -0.01 -0.09 0.00 -0.13 0.07 0.02 -0.02 0.06 -0.03 3 6 0.01 0.09 0.00 -0.13 0.07 -0.02 0.02 -0.06 -0.03 4 6 0.02 -0.03 -0.03 0.02 -0.02 -0.01 -0.01 -0.02 0.02 5 1 0.06 0.08 -0.14 -0.04 0.17 -0.20 0.01 -0.02 0.07 6 1 -0.06 -0.08 -0.14 -0.04 0.17 0.20 -0.01 0.02 0.07 7 6 -0.01 0.14 0.00 0.06 0.01 0.07 -0.01 -0.05 0.01 8 1 0.34 -0.09 -0.09 0.18 0.03 0.26 -0.09 0.03 0.09 9 1 -0.34 -0.13 0.13 -0.10 0.01 -0.13 0.12 0.04 0.00 10 6 0.01 -0.14 0.00 0.06 0.01 -0.07 0.01 0.05 0.01 11 1 -0.34 0.09 -0.09 0.18 0.03 -0.26 0.09 -0.03 0.09 12 1 0.34 0.13 0.13 -0.10 0.01 0.13 -0.12 -0.04 0.00 13 1 0.07 0.35 0.00 -0.12 -0.36 -0.03 0.13 -0.25 -0.04 14 1 -0.07 -0.35 0.00 -0.12 -0.36 0.03 -0.13 0.25 -0.04 15 6 -0.03 0.06 0.02 0.08 -0.07 0.19 0.06 0.16 -0.05 16 1 0.03 0.03 0.15 0.09 0.07 0.25 0.10 0.54 0.06 17 6 0.03 -0.06 0.02 0.08 -0.07 -0.19 -0.06 -0.16 -0.05 18 1 -0.03 -0.03 0.15 0.09 0.07 -0.25 -0.10 -0.54 0.06 19 6 -0.02 -0.07 0.04 -0.04 0.03 -0.01 -0.12 -0.13 0.10 20 6 0.02 0.07 0.04 -0.04 0.03 0.01 0.12 0.13 0.10 21 8 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 22 8 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.01 23 8 0.00 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 -0.07 34 35 36 A' A' A' Frequencies -- 1149.6080 1163.9534 1211.2775 Red. masses -- 1.0918 1.0831 1.2179 Frc consts -- 0.8501 0.8645 1.0528 IR Inten -- 3.5568 0.3429 11.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.00 0.03 -0.02 0.00 0.04 2 6 -0.03 0.00 0.01 -0.01 0.01 0.03 0.06 -0.01 0.01 3 6 -0.03 0.00 -0.01 -0.01 0.01 -0.03 0.06 -0.01 -0.01 4 6 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.02 0.00 -0.04 5 1 -0.12 -0.18 0.36 -0.11 -0.20 0.38 -0.03 -0.14 0.22 6 1 -0.12 -0.18 -0.36 -0.11 -0.20 -0.38 -0.03 -0.14 -0.22 7 6 0.01 0.00 0.02 0.01 0.01 -0.01 -0.03 0.03 -0.02 8 1 -0.07 -0.01 -0.08 -0.03 0.01 -0.08 0.32 0.01 0.39 9 1 0.10 0.00 0.15 -0.21 -0.01 -0.29 -0.10 -0.01 -0.05 10 6 0.01 0.00 -0.02 0.01 0.01 0.01 -0.03 0.03 0.02 11 1 -0.07 -0.01 0.08 -0.03 0.01 0.08 0.32 0.01 -0.39 12 1 0.10 0.00 -0.15 -0.21 -0.01 0.29 -0.10 -0.01 0.05 13 1 -0.14 0.28 -0.01 0.33 -0.06 -0.02 -0.30 -0.23 -0.03 14 1 -0.14 0.28 0.01 0.33 -0.06 0.02 -0.30 -0.23 0.03 15 6 0.02 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.03 -0.03 16 1 0.17 -0.08 0.38 -0.08 0.10 -0.18 0.02 -0.10 0.02 17 6 0.02 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.03 0.03 18 1 0.17 -0.08 -0.38 -0.08 0.10 0.18 0.02 -0.10 -0.02 19 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 20 6 -0.01 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 38 39 A' A" A' Frequencies -- 1239.9130 1260.1798 1266.8898 Red. masses -- 5.9337 1.3264 1.5613 Frc consts -- 5.3748 1.2411 1.4764 IR Inten -- 163.9427 0.1120 37.7993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 2 6 0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.00 -0.07 -0.01 3 6 0.00 -0.03 0.01 -0.03 0.04 -0.01 0.00 -0.07 0.01 4 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.02 0.02 5 1 0.06 0.05 -0.10 0.00 0.00 0.02 0.05 0.05 -0.09 6 1 0.06 0.05 0.10 0.00 0.00 0.02 0.05 0.05 0.09 7 6 0.00 0.02 0.00 -0.03 0.06 0.01 0.00 0.03 0.01 8 1 0.13 0.00 0.10 -0.07 -0.05 -0.29 0.10 0.01 0.09 9 1 -0.20 -0.01 -0.23 0.10 -0.02 0.38 -0.22 -0.03 -0.20 10 6 0.00 0.02 0.00 0.03 -0.06 0.01 0.00 0.03 -0.01 11 1 0.13 0.00 -0.10 0.07 0.05 -0.29 0.10 0.01 -0.09 12 1 -0.20 -0.01 0.23 -0.10 0.02 0.38 -0.22 -0.03 0.20 13 1 0.13 -0.09 0.01 0.25 -0.21 -0.01 0.04 0.18 0.01 14 1 0.13 -0.09 -0.01 -0.25 0.21 -0.01 0.04 0.18 -0.01 15 6 -0.05 -0.15 -0.13 0.05 -0.07 0.02 0.02 -0.02 -0.07 16 1 0.06 0.31 0.16 -0.08 0.22 -0.27 0.15 0.47 0.28 17 6 -0.05 -0.15 0.13 -0.05 0.07 0.02 0.02 -0.02 0.07 18 1 0.06 0.31 -0.16 0.08 -0.22 -0.27 0.15 0.47 -0.28 19 6 0.11 0.31 -0.15 -0.01 0.01 0.00 -0.08 -0.06 0.04 20 6 0.11 0.31 0.15 0.01 -0.01 0.00 -0.08 -0.06 -0.04 21 8 -0.01 -0.03 0.08 0.00 0.00 0.00 0.01 0.02 0.00 22 8 -0.01 -0.03 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 23 8 -0.10 -0.23 0.00 0.00 0.00 0.00 0.03 0.04 0.00 40 41 42 A" A" A' Frequencies -- 1274.3961 1311.9991 1314.1642 Red. masses -- 1.3027 1.3768 1.4195 Frc consts -- 1.2465 1.3963 1.4444 IR Inten -- 0.0022 3.9475 3.1144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.03 2 6 0.04 0.01 0.00 -0.06 0.06 0.00 0.05 0.07 0.04 3 6 -0.04 -0.01 0.00 0.06 -0.06 0.00 0.05 0.07 -0.04 4 6 0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 5 1 -0.02 -0.04 0.00 -0.03 -0.06 0.07 -0.02 -0.05 0.10 6 1 0.02 0.04 0.00 0.03 0.06 0.07 -0.02 -0.05 -0.10 7 6 -0.05 -0.03 -0.01 0.03 0.02 0.00 -0.02 -0.03 -0.04 8 1 0.17 0.01 0.36 -0.12 -0.01 -0.24 -0.05 0.01 0.01 9 1 -0.06 0.02 -0.16 0.10 0.00 0.15 0.27 0.02 0.28 10 6 0.05 0.03 -0.01 -0.03 -0.02 0.00 -0.02 -0.03 0.04 11 1 -0.17 -0.01 0.36 0.12 0.01 -0.24 -0.05 0.01 -0.01 12 1 0.06 -0.02 -0.16 -0.10 0.00 0.15 0.27 0.02 -0.28 13 1 0.26 0.31 0.01 -0.22 0.27 0.00 -0.10 -0.09 -0.04 14 1 -0.26 -0.31 0.01 0.22 -0.27 0.00 -0.10 -0.09 0.04 15 6 0.02 -0.08 0.02 -0.06 -0.06 -0.03 -0.01 -0.07 0.02 16 1 -0.05 0.34 -0.11 0.07 0.38 0.31 -0.08 0.52 -0.11 17 6 -0.02 0.08 0.02 0.06 0.06 -0.03 -0.01 -0.07 -0.02 18 1 0.05 -0.34 -0.11 -0.07 -0.38 0.31 -0.08 0.52 0.11 19 6 -0.02 0.02 0.00 -0.01 0.03 -0.01 -0.03 0.00 0.01 20 6 0.02 -0.02 0.00 0.01 -0.03 -0.01 -0.03 0.00 -0.01 21 8 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 22 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 43 44 45 A" A" A" Frequencies -- 1332.0470 1344.4080 1357.2014 Red. masses -- 1.3974 1.3248 1.5370 Frc consts -- 1.4609 1.4108 1.6680 IR Inten -- 1.2011 0.0904 0.0329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.01 0.02 -0.05 -0.02 -0.04 0.00 2 6 0.05 -0.04 0.01 0.07 0.05 0.01 0.03 0.07 0.02 3 6 -0.05 0.04 0.01 -0.07 -0.05 0.01 -0.03 -0.07 0.02 4 6 0.01 0.02 0.02 -0.01 -0.02 -0.05 0.02 0.04 0.00 5 1 0.04 0.08 -0.14 -0.09 -0.17 0.27 0.01 0.01 -0.08 6 1 -0.04 -0.08 -0.14 0.09 0.17 0.27 -0.01 -0.01 -0.08 7 6 -0.03 0.00 0.00 0.01 0.00 0.04 -0.09 0.00 -0.07 8 1 0.06 -0.01 0.09 -0.19 -0.01 -0.22 0.12 0.00 0.17 9 1 0.00 0.01 0.01 -0.05 0.01 -0.06 0.33 0.03 0.47 10 6 0.03 0.00 0.00 -0.01 0.00 0.04 0.09 0.00 -0.07 11 1 -0.06 0.01 0.09 0.19 0.01 -0.22 -0.12 0.00 0.17 12 1 0.00 -0.01 0.01 0.05 -0.01 -0.06 -0.33 -0.03 0.47 13 1 0.26 -0.33 0.02 0.42 0.22 0.03 -0.02 0.20 0.03 14 1 -0.26 0.33 0.02 -0.42 -0.22 0.03 0.02 -0.20 0.03 15 6 -0.05 -0.04 -0.08 0.00 0.04 -0.02 0.00 0.05 0.00 16 1 0.18 0.01 0.48 0.05 -0.21 0.11 0.03 -0.21 0.05 17 6 0.05 0.04 -0.08 0.00 -0.04 -0.02 0.00 -0.05 0.00 18 1 -0.18 -0.01 0.48 -0.05 0.21 0.11 -0.03 0.21 0.05 19 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 20 6 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 1361.4972 1393.3731 1403.9656 Red. masses -- 1.6989 1.4088 1.7015 Frc consts -- 1.8555 1.6115 1.9760 IR Inten -- 4.9341 0.0103 0.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.01 0.00 0.06 0.12 -0.07 2 6 0.02 -0.10 0.04 -0.08 -0.02 0.03 -0.03 -0.06 0.04 3 6 0.02 -0.10 -0.04 -0.08 -0.02 -0.03 0.03 0.06 0.04 4 6 0.01 0.02 0.01 0.01 0.01 0.00 -0.06 -0.12 -0.07 5 1 0.04 0.03 -0.03 0.01 0.03 -0.01 -0.12 -0.23 0.51 6 1 0.04 0.03 0.03 0.01 0.03 0.01 0.12 0.23 0.51 7 6 -0.01 0.02 -0.02 -0.02 0.00 -0.10 -0.03 0.00 -0.05 8 1 0.15 0.00 0.15 0.27 0.01 0.26 0.16 0.02 0.23 9 1 -0.06 -0.02 -0.01 0.22 0.01 0.23 0.05 -0.02 0.12 10 6 -0.01 0.02 0.02 -0.02 0.00 0.10 0.03 0.00 -0.05 11 1 0.15 0.00 -0.15 0.27 0.01 -0.26 -0.16 -0.02 0.23 12 1 -0.06 -0.02 0.01 0.22 0.01 -0.23 -0.05 0.02 0.12 13 1 -0.16 0.54 -0.04 0.47 0.03 -0.02 -0.11 -0.14 0.04 14 1 -0.16 0.54 0.04 0.47 0.03 0.02 0.11 0.14 0.04 15 6 0.00 0.00 0.13 0.01 0.01 -0.02 -0.01 -0.01 -0.02 16 1 -0.17 0.06 -0.26 0.05 -0.08 0.07 0.02 0.01 0.06 17 6 0.00 0.00 -0.13 0.01 0.01 0.02 0.01 0.01 -0.02 18 1 -0.17 0.06 0.26 0.05 -0.08 -0.07 -0.02 -0.01 0.06 19 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A" A' A' Frequencies -- 1526.6820 1547.5055 1688.8506 Red. masses -- 1.0746 1.0927 5.7559 Frc consts -- 1.4758 1.5417 9.6726 IR Inten -- 1.9637 5.3324 1.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.05 0.46 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.06 4 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.05 -0.46 5 1 0.00 -0.01 0.02 0.00 -0.01 0.00 0.19 0.37 -0.12 6 1 0.00 0.01 0.02 0.00 -0.01 0.00 0.19 0.37 0.12 7 6 -0.04 0.00 0.04 0.05 0.00 -0.04 0.01 0.00 0.01 8 1 0.34 -0.30 -0.23 -0.33 0.31 0.24 -0.07 0.04 0.01 9 1 0.29 0.31 -0.23 -0.29 -0.32 0.24 -0.05 -0.04 0.00 10 6 0.04 0.00 0.04 0.05 0.00 0.04 0.01 0.00 -0.01 11 1 -0.34 0.30 -0.23 -0.33 0.31 -0.24 -0.07 0.04 -0.01 12 1 -0.29 -0.31 -0.23 -0.29 -0.32 -0.24 -0.05 -0.04 0.00 13 1 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.14 0.25 0.07 14 1 0.01 0.01 0.01 0.01 -0.01 0.00 0.14 0.25 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 1869.2074 1936.6159 3062.8204 Red. masses -- 13.1075 12.9320 1.0633 Frc consts -- 26.9827 28.5762 5.8767 IR Inten -- 506.6579 125.3841 16.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.03 8 1 0.02 -0.01 0.01 -0.01 0.00 -0.02 0.26 0.51 -0.21 9 1 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.17 -0.28 -0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.03 11 1 -0.02 0.01 0.01 -0.01 0.00 0.02 -0.26 -0.51 -0.21 12 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.17 0.28 -0.11 13 1 0.00 0.03 0.01 -0.01 0.03 0.02 0.00 0.00 0.05 14 1 0.00 -0.03 0.01 -0.01 0.03 -0.02 0.00 0.00 0.05 15 6 -0.02 -0.03 -0.04 -0.02 -0.03 -0.03 0.00 0.00 0.00 16 1 0.02 0.03 0.05 0.00 0.05 0.05 0.00 0.00 0.00 17 6 0.02 0.03 -0.04 -0.02 -0.03 0.03 0.00 0.00 0.00 18 1 -0.02 -0.03 0.05 0.00 0.05 -0.05 0.00 0.00 0.00 19 6 0.13 0.28 0.49 0.12 0.24 0.53 0.00 0.00 0.00 20 6 -0.13 -0.28 0.49 0.12 0.24 -0.53 0.00 0.00 0.00 21 8 -0.08 -0.15 -0.35 -0.07 -0.14 -0.33 0.00 0.00 0.00 22 8 0.08 0.15 -0.35 -0.07 -0.14 0.33 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3073.4336 3087.9333 3098.5273 Red. masses -- 1.0629 1.0859 1.0852 Frc consts -- 5.9154 6.1006 6.1384 IR Inten -- 29.4076 2.3263 9.6652 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.49 -0.21 -0.01 -0.02 0.01 0.01 0.02 -0.01 9 1 0.18 -0.31 -0.13 0.01 -0.01 -0.01 0.01 -0.01 0.00 10 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.25 0.49 0.21 0.01 0.02 0.01 0.01 0.02 0.01 12 1 0.18 -0.31 0.13 -0.01 0.01 -0.01 0.01 -0.01 0.00 13 1 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.14 14 1 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.14 15 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.05 0.00 0.02 16 1 -0.01 0.00 0.00 0.65 0.02 -0.27 0.64 0.02 -0.27 17 6 0.00 0.00 0.00 0.05 0.00 0.02 -0.05 0.00 -0.02 18 1 -0.01 0.00 0.00 -0.65 -0.02 -0.27 0.64 0.02 0.27 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A" A' Frequencies -- 3100.6745 3115.8423 3117.0727 Red. masses -- 1.1035 1.0867 1.0924 Frc consts -- 6.2510 6.2157 6.2536 IR Inten -- 0.5907 39.8832 9.9024 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 0.01 0.00 0.00 -0.06 0.00 0.00 0.05 3 6 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.01 0.03 0.02 6 1 0.00 0.00 0.00 0.02 0.04 -0.03 0.01 0.03 -0.02 7 6 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 8 1 0.15 0.27 -0.12 -0.01 -0.01 0.00 0.11 0.20 -0.09 9 1 -0.31 0.48 0.21 -0.04 0.06 0.03 -0.13 0.20 0.09 10 6 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 11 1 -0.15 -0.27 -0.12 0.01 0.01 0.00 0.11 0.20 0.09 12 1 0.31 -0.48 0.21 0.04 -0.06 0.03 -0.13 0.20 -0.09 13 1 0.00 0.00 -0.06 -0.02 -0.01 0.69 -0.01 -0.01 0.60 14 1 0.00 0.00 -0.06 0.02 0.01 0.69 -0.01 -0.01 -0.60 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.03 0.00 -0.01 -0.07 0.00 0.03 -0.11 0.00 0.05 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 -0.01 0.07 0.00 0.03 -0.11 0.00 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3119.9838 3190.6710 3212.1638 Red. masses -- 1.0993 1.0858 1.1018 Frc consts -- 6.3047 6.5129 6.6982 IR Inten -- 28.5490 5.4648 23.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.03 -0.02 -0.04 -0.04 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 -0.03 -0.02 -0.04 0.04 5 1 -0.01 -0.02 -0.01 0.26 0.52 0.39 0.26 0.52 0.40 6 1 -0.01 -0.02 0.01 -0.26 -0.52 0.39 0.26 0.52 -0.40 7 6 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.24 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 0.42 0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 0.24 0.11 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 0.42 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.34 0.00 0.00 0.05 0.00 0.00 -0.04 14 1 0.01 0.01 0.34 0.00 0.00 0.05 0.00 0.00 0.04 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1420.734141989.002452679.43636 X 0.00448 0.00000 0.99999 Y 0.99999 0.00000 -0.00448 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06096 0.04355 0.03233 Rotational constants (GHZ): 1.27029 0.90736 0.67355 Zero-point vibrational energy 489405.3 (Joules/Mol) 116.97067 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.42 200.03 236.32 267.57 383.66 (Kelvin) 461.05 552.34 553.63 625.93 763.65 822.37 851.62 891.62 917.61 971.29 996.38 1056.67 1110.77 1163.37 1210.92 1221.05 1238.13 1329.80 1351.94 1389.26 1392.10 1402.65 1456.85 1491.92 1503.22 1572.48 1578.70 1586.49 1654.03 1674.67 1742.76 1783.96 1813.12 1822.77 1833.57 1887.67 1890.79 1916.52 1934.30 1952.71 1958.89 2004.75 2019.99 2196.55 2226.51 2429.88 2689.37 2786.35 4406.71 4421.98 4442.84 4458.08 4461.17 4483.00 4484.77 4488.96 4590.66 4621.58 Zero-point correction= 0.186405 (Hartree/Particle) Thermal correction to Energy= 0.195808 Thermal correction to Enthalpy= 0.196752 Thermal correction to Gibbs Free Energy= 0.151503 Sum of electronic and zero-point Energies= -612.569381 Sum of electronic and thermal Energies= -612.559978 Sum of electronic and thermal Enthalpies= -612.559033 Sum of electronic and thermal Free Energies= -612.604282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.871 38.743 95.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.405 Vibrational 121.094 32.782 23.391 Vibration 1 0.597 1.971 4.301 Vibration 2 0.615 1.914 2.817 Vibration 3 0.623 1.886 2.500 Vibration 4 0.632 1.859 2.268 Vibration 5 0.672 1.734 1.618 Vibration 6 0.706 1.634 1.308 Vibration 7 0.753 1.505 1.024 Vibration 8 0.754 1.503 1.020 Vibration 9 0.796 1.394 0.842 Vibration 10 0.886 1.182 0.585 Vibration 11 0.928 1.093 0.501 Vibration 12 0.949 1.049 0.464 Vibration 13 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.205802D-69 -69.686551 -160.459214 Total V=0 0.113094D+17 16.053441 36.964414 Vib (Bot) 0.223713D-83 -83.650309 -192.611954 Vib (Bot) 1 0.317845D+01 0.502216 1.156395 Vib (Bot) 2 0.146290D+01 0.165214 0.380419 Vib (Bot) 3 0.122919D+01 0.089620 0.206357 Vib (Bot) 4 0.107775D+01 0.032518 0.074875 Vib (Bot) 5 0.725975D+00 -0.139078 -0.320239 Vib (Bot) 6 0.586471D+00 -0.231754 -0.533632 Vib (Bot) 7 0.469689D+00 -0.328189 -0.755684 Vib (Bot) 8 0.468300D+00 -0.329476 -0.758646 Vib (Bot) 9 0.398927D+00 -0.399107 -0.918977 Vib (Bot) 10 0.301101D+00 -0.521288 -1.200309 Vib (Bot) 11 0.268844D+00 -0.570499 -1.313622 Vib (Bot) 12 0.254366D+00 -0.594540 -1.368980 Vib (Bot) 13 0.236056D+00 -0.626984 -1.443684 Vib (V=0) 0.122937D+03 2.089683 4.811674 Vib (V=0) 1 0.371754D+01 0.570256 1.313062 Vib (V=0) 2 0.204599D+01 0.310902 0.715879 Vib (V=0) 3 0.182699D+01 0.261737 0.602672 Vib (V=0) 4 0.168808D+01 0.227394 0.523594 Vib (V=0) 5 0.138150D+01 0.140351 0.323169 Vib (V=0) 6 0.127068D+01 0.104036 0.239552 Vib (V=0) 7 0.118601D+01 0.074088 0.170594 Vib (V=0) 8 0.118506D+01 0.073740 0.169792 Vib (V=0) 9 0.113964D+01 0.056769 0.130715 Vib (V=0) 10 0.108366D+01 0.034894 0.080347 Vib (V=0) 11 0.106769D+01 0.028447 0.065502 Vib (V=0) 12 0.106098D+01 0.025709 0.059196 Vib (V=0) 13 0.105292D+01 0.022396 0.051569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.985014D+06 5.993442 13.800411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006384 0.000012131 -0.000030094 2 6 -0.000028005 0.000021869 0.000013896 3 6 -0.000028005 0.000021869 -0.000013896 4 6 0.000006384 0.000012131 0.000030094 5 1 -0.000000738 -0.000004290 0.000004328 6 1 -0.000000738 -0.000004290 -0.000004328 7 6 0.000004044 -0.000006269 -0.000003653 8 1 -0.000000945 0.000002685 -0.000000332 9 1 -0.000000512 -0.000002644 0.000000769 10 6 0.000004044 -0.000006269 0.000003653 11 1 -0.000000945 0.000002685 0.000000332 12 1 -0.000000512 -0.000002644 -0.000000769 13 1 0.000002496 -0.000000445 0.000008493 14 1 0.000002496 -0.000000445 -0.000008493 15 6 0.000019814 -0.000064882 -0.000040035 16 1 -0.000007316 0.000016464 0.000006391 17 6 0.000019814 -0.000064882 0.000040035 18 1 -0.000007316 0.000016464 -0.000006391 19 6 0.000009190 0.000035350 -0.000025676 20 6 0.000009190 0.000035350 0.000025676 21 8 0.000013976 0.000011008 0.000031386 22 8 0.000013976 0.000011008 -0.000031386 23 8 -0.000036777 -0.000041956 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064882 RMS 0.000020268 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035055 RMS 0.000007825 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 --- 0.00185 0.00508 0.00566 0.01027 0.01343 Eigenvalues --- 0.01659 0.02020 0.02341 0.02517 0.02816 Eigenvalues --- 0.03460 0.03515 0.03985 0.04079 0.04337 Eigenvalues --- 0.04387 0.04398 0.04543 0.04611 0.05013 Eigenvalues --- 0.05118 0.05517 0.06747 0.06900 0.07937 Eigenvalues --- 0.07975 0.08268 0.08482 0.09404 0.10022 Eigenvalues --- 0.10598 0.10946 0.11751 0.14681 0.16700 Eigenvalues --- 0.17771 0.19240 0.19678 0.21561 0.22455 Eigenvalues --- 0.22799 0.23350 0.23582 0.24269 0.24967 Eigenvalues --- 0.25392 0.29339 0.29970 0.30727 0.33273 Eigenvalues --- 0.33439 0.33581 0.33797 0.34045 0.34141 Eigenvalues --- 0.34302 0.34388 0.34530 0.36095 0.36189 Eigenvalues --- 0.53457 0.93337 0.94673 Angle between quadratic step and forces= 70.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015461 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00001 0.00000 0.00002 0.00002 2.86280 R2 2.53020 -0.00002 0.00000 -0.00004 -0.00004 2.53016 R3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R4 2.93914 0.00000 0.00000 -0.00005 -0.00005 2.93909 R5 2.06493 -0.00001 0.00000 -0.00002 -0.00002 2.06490 R6 2.95234 0.00003 0.00000 0.00020 0.00020 2.95254 R7 2.86277 0.00001 0.00000 0.00002 0.00002 2.86280 R8 2.93914 0.00000 0.00000 -0.00005 -0.00005 2.93909 R9 2.06493 -0.00001 0.00000 -0.00002 -0.00002 2.06490 R10 2.95234 0.00003 0.00000 0.00020 0.00020 2.95254 R11 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R12 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R13 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R14 2.93908 0.00000 0.00000 -0.00003 -0.00003 2.93906 R15 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R16 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R17 2.06816 -0.00001 0.00000 -0.00004 -0.00004 2.06812 R18 2.90972 0.00001 0.00000 0.00010 0.00010 2.90982 R19 2.87383 -0.00003 0.00000 -0.00016 -0.00016 2.87367 R20 2.06816 -0.00001 0.00000 -0.00004 -0.00004 2.06812 R21 2.87383 -0.00003 0.00000 -0.00016 -0.00016 2.87367 R22 2.26321 -0.00004 0.00000 -0.00004 -0.00004 2.26318 R23 2.63225 0.00002 0.00000 0.00011 0.00011 2.63236 R24 2.26321 -0.00004 0.00000 -0.00004 -0.00004 2.26318 R25 2.63225 0.00002 0.00000 0.00011 0.00011 2.63236 A1 1.99796 0.00000 0.00000 -0.00001 -0.00001 1.99796 A2 2.11952 -0.00001 0.00000 -0.00007 -0.00007 2.11946 A3 2.16559 0.00000 0.00000 0.00007 0.00007 2.16566 A4 1.87897 0.00000 0.00000 0.00008 0.00008 1.87905 A5 1.97441 0.00000 0.00000 -0.00002 -0.00002 1.97439 A6 1.85849 0.00000 0.00000 -0.00003 -0.00003 1.85845 A7 1.93530 0.00000 0.00000 0.00003 0.00003 1.93534 A8 1.89936 0.00000 0.00000 0.00001 0.00001 1.89938 A9 1.91440 0.00000 0.00000 -0.00007 -0.00007 1.91433 A10 1.87897 0.00000 0.00000 0.00008 0.00008 1.87905 A11 1.97441 0.00000 0.00000 -0.00002 -0.00002 1.97439 A12 1.85849 0.00000 0.00000 -0.00003 -0.00003 1.85845 A13 1.93530 0.00000 0.00000 0.00003 0.00003 1.93534 A14 1.89936 0.00000 0.00000 0.00001 0.00001 1.89938 A15 1.91440 0.00000 0.00000 -0.00007 -0.00007 1.91433 A16 1.99796 0.00000 0.00000 -0.00001 -0.00001 1.99796 A17 2.16559 0.00000 0.00000 0.00007 0.00007 2.16566 A18 2.11952 -0.00001 0.00000 -0.00007 -0.00007 2.11946 A19 1.91776 0.00000 0.00000 0.00003 0.00003 1.91779 A20 1.89735 0.00000 0.00000 -0.00001 -0.00001 1.89734 A21 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A22 1.85972 0.00000 0.00000 -0.00003 -0.00003 1.85968 A23 1.94234 0.00000 0.00000 0.00001 0.00001 1.94235 A24 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A25 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A26 1.91776 0.00000 0.00000 0.00003 0.00003 1.91779 A27 1.89735 0.00000 0.00000 -0.00001 -0.00001 1.89734 A28 1.94234 0.00000 0.00000 0.00001 0.00001 1.94235 A29 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A30 1.85972 0.00000 0.00000 -0.00003 -0.00003 1.85968 A31 1.90286 0.00000 0.00000 -0.00011 -0.00011 1.90275 A32 1.91500 0.00000 0.00000 -0.00005 -0.00005 1.91495 A33 1.97553 0.00000 0.00000 -0.00010 -0.00010 1.97544 A34 1.96742 0.00000 0.00000 0.00002 0.00002 1.96744 A35 1.87934 0.00001 0.00000 0.00025 0.00025 1.87958 A36 1.82385 0.00000 0.00000 0.00000 0.00000 1.82385 A37 1.91500 0.00000 0.00000 -0.00005 -0.00005 1.91495 A38 1.90286 0.00000 0.00000 -0.00011 -0.00011 1.90275 A39 1.97553 0.00000 0.00000 -0.00010 -0.00010 1.97544 A40 1.96742 0.00000 0.00000 0.00002 0.00002 1.96744 A41 1.82385 0.00000 0.00000 0.00000 0.00000 1.82385 A42 1.87934 0.00001 0.00000 0.00025 0.00025 1.87958 A43 2.24894 -0.00001 0.00000 -0.00002 -0.00002 2.24892 A44 1.91648 0.00001 0.00000 0.00005 0.00005 1.91653 A45 2.11772 0.00000 0.00000 -0.00003 -0.00003 2.11769 A46 2.24894 -0.00001 0.00000 -0.00002 -0.00002 2.24892 A47 1.91648 0.00001 0.00000 0.00005 0.00005 1.91653 A48 2.11772 0.00000 0.00000 -0.00003 -0.00003 2.11769 A49 1.94411 -0.00003 0.00000 -0.00010 -0.00011 1.94400 D1 -1.01222 0.00000 0.00000 0.00006 0.00006 -1.01216 D2 3.12647 0.00000 0.00000 -0.00003 -0.00003 3.12644 D3 1.02237 0.00000 0.00000 0.00009 0.00009 1.02246 D4 2.11375 0.00000 0.00000 0.00018 0.00018 2.11393 D5 -0.03075 0.00000 0.00000 0.00010 0.00010 -0.03065 D6 -2.13485 0.00000 0.00000 0.00022 0.00022 -2.13463 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12550 0.00000 0.00000 0.00013 0.00013 3.12563 D9 -3.12550 0.00000 0.00000 -0.00013 -0.00013 -3.12563 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09786 0.00000 0.00000 -0.00002 -0.00002 3.09784 D12 -1.15633 0.00000 0.00000 -0.00004 -0.00004 -1.15637 D13 0.95936 0.00000 0.00000 -0.00005 -0.00005 0.95932 D14 -1.01700 0.00000 0.00000 0.00003 0.00003 -1.01697 D15 1.01200 0.00000 0.00000 0.00000 0.00000 1.01200 D16 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D17 1.09018 0.00000 0.00000 -0.00003 -0.00003 1.09015 D18 3.11918 0.00000 0.00000 -0.00005 -0.00005 3.11913 D19 -1.04831 0.00000 0.00000 -0.00005 -0.00005 -1.04837 D20 -0.97031 0.00000 0.00000 -0.00006 -0.00006 -0.97037 D21 1.19211 -0.00001 0.00000 -0.00014 -0.00014 1.19197 D22 -2.99995 0.00000 0.00000 0.00003 0.00003 -2.99991 D23 1.05061 0.00000 0.00000 0.00002 0.00002 1.05063 D24 -3.07016 0.00000 0.00000 -0.00006 -0.00006 -3.07022 D25 -0.97903 0.00000 0.00000 0.00012 0.00012 -0.97891 D26 -3.11259 0.00000 0.00000 0.00003 0.00003 -3.11256 D27 -0.95017 0.00000 0.00000 -0.00005 -0.00005 -0.95022 D28 1.14096 0.00000 0.00000 0.00012 0.00012 1.14109 D29 1.01222 0.00000 0.00000 -0.00006 -0.00006 1.01216 D30 -2.11375 0.00000 0.00000 -0.00018 -0.00018 -2.11393 D31 -3.12647 0.00000 0.00000 0.00003 0.00003 -3.12644 D32 0.03075 0.00000 0.00000 -0.00010 -0.00010 0.03065 D33 -1.02237 0.00000 0.00000 -0.00009 -0.00009 -1.02246 D34 2.13485 0.00000 0.00000 -0.00022 -0.00022 2.13463 D35 -0.95936 0.00000 0.00000 0.00005 0.00005 -0.95932 D36 -3.09786 0.00000 0.00000 0.00002 0.00002 -3.09784 D37 1.15633 0.00000 0.00000 0.00004 0.00004 1.15637 D38 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D39 1.01700 0.00000 0.00000 -0.00003 -0.00003 1.01697 D40 -1.01200 0.00000 0.00000 0.00000 0.00000 -1.01200 D41 1.04831 0.00000 0.00000 0.00005 0.00005 1.04837 D42 -1.09018 0.00000 0.00000 0.00003 0.00003 -1.09015 D43 -3.11918 0.00000 0.00000 0.00005 0.00005 -3.11913 D44 -1.19211 0.00001 0.00000 0.00014 0.00014 -1.19197 D45 0.97031 0.00000 0.00000 0.00006 0.00006 0.97037 D46 2.99995 0.00000 0.00000 -0.00003 -0.00003 2.99991 D47 3.07016 0.00000 0.00000 0.00006 0.00006 3.07022 D48 -1.05061 0.00000 0.00000 -0.00002 -0.00002 -1.05063 D49 0.97903 0.00000 0.00000 -0.00012 -0.00012 0.97891 D50 0.95017 0.00000 0.00000 0.00005 0.00005 0.95022 D51 3.11259 0.00000 0.00000 -0.00003 -0.00003 3.11256 D52 -1.14096 0.00000 0.00000 -0.00012 -0.00012 -1.14109 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12378 0.00000 0.00000 0.00004 0.00004 2.12382 D55 -2.09316 0.00000 0.00000 0.00001 0.00001 -2.09316 D56 -2.12378 0.00000 0.00000 -0.00004 -0.00004 -2.12382 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06624 0.00000 0.00000 -0.00003 -0.00003 2.06621 D59 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09316 D60 -2.06624 0.00000 0.00000 0.00003 0.00003 -2.06621 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12421 0.00001 0.00000 0.00016 0.00016 -2.12405 D64 2.12325 0.00000 0.00000 -0.00014 -0.00014 2.12311 D65 2.12421 -0.00001 0.00000 -0.00016 -0.00016 2.12405 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.03573 -0.00001 0.00000 -0.00031 -0.00030 -2.03603 D68 -2.12325 0.00000 0.00000 0.00014 0.00014 -2.12311 D69 2.03573 0.00001 0.00000 0.00031 0.00030 2.03603 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.05097 0.00001 0.00000 0.00059 0.00059 1.05156 D72 -2.08037 0.00001 0.00000 0.00062 0.00062 -2.07975 D73 -1.05357 0.00000 0.00000 0.00062 0.00062 -1.05296 D74 2.09828 0.00000 0.00000 0.00065 0.00065 2.09893 D75 3.13382 0.00000 0.00000 0.00047 0.00047 3.13429 D76 0.00248 0.00000 0.00000 0.00050 0.00050 0.00299 D77 -1.05097 -0.00001 0.00000 -0.00059 -0.00059 -1.05156 D78 2.08037 -0.00001 0.00000 -0.00062 -0.00062 2.07975 D79 -3.13382 0.00000 0.00000 -0.00047 -0.00047 -3.13429 D80 -0.00248 0.00000 0.00000 -0.00050 -0.00050 -0.00299 D81 1.05357 0.00000 0.00000 -0.00062 -0.00062 1.05296 D82 -2.09828 0.00000 0.00000 -0.00065 -0.00065 -2.09893 D83 -0.00426 0.00000 0.00000 -0.00087 -0.00087 -0.00513 D84 -3.13650 0.00000 0.00000 -0.00084 -0.00084 -3.13734 D85 0.00426 0.00000 0.00000 0.00087 0.00087 0.00513 D86 3.13650 0.00000 0.00000 0.00084 0.00084 3.13734 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-4.715834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5553 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5553 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5623 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R13 R(7,9) 1.094 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5553 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0962 -DE/DX = 0.0 ! ! R16 R(10,12) 1.094 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5398 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5208 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5208 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1976 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1976 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4748 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4398 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0789 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.6571 -DE/DX = 0.0 ! ! A5 A(1,2,14) 113.1254 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.4834 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.8848 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.8254 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.6871 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.6571 -DE/DX = 0.0 ! ! A11 A(4,3,13) 113.1254 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.4834 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.8848 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.8254 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.6871 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4748 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0789 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4398 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.8795 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.7101 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.5099 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.5539 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.288 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.8312 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.5099 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.8795 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.7101 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.288 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.8312 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.5539 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.0259 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.7216 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.1897 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.7249 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.6781 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.499 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.7216 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.0259 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.1897 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.7249 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.499 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.6781 -DE/DX = 0.0 ! ! A43 A(15,19,21) 128.8547 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.8062 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.3365 -DE/DX = 0.0 ! ! A46 A(17,20,22) 128.8547 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.8062 -DE/DX = 0.0 ! ! A48 A(22,20,23) 121.3365 -DE/DX = 0.0 ! ! A49 A(19,23,20) 111.3892 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.996 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.1336 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.5773 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.1089 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.7616 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.3179 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.0779 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.0779 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.4942 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.2527 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.9674 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -58.2699 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.9832 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 179.2033 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 62.4628 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.7159 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.064 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.5947 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.3027 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -171.8842 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.1954 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -175.9072 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -56.0942 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.338 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -54.4406 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 65.3724 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.996 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.1089 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.1336 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.7616 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.5773 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.3179 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.9674 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -177.4942 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.2527 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -179.2033 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 58.2699 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.9832 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.064 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -62.4628 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.7159 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.3027 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.5947 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 171.8842 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 175.9072 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.1954 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 56.0942 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 54.4406 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.338 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -65.3724 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 121.6837 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.9295 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -121.6837 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.3868 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.9295 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.3868 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.7082 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 121.6531 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.7082 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -116.6387 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -121.6531 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 116.6387 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 60.2161 -DE/DX = 0.0 ! ! D72 D(3,15,19,23) -119.1962 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -60.3653 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 120.2224 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.5545 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.1422 -DE/DX = 0.0 ! ! D77 D(2,17,20,22) -60.2161 -DE/DX = 0.0 ! ! D78 D(2,17,20,23) 119.1962 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.5545 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.1422 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 60.3653 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -120.2224 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.2443 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.7085 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.2443 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.7085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C10H10O3|XO213|27- Nov-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6633591578,2.3469231768,0.669 4627018|C,0.0315524322,1.1214103188,1.2970798878|C,0.0315524322,1.1214 1032,-1.2970798867|C,0.6633591578,2.3469231774,-0.6694626996|H,1.06282 76847,3.1533772835,1.2783035569|H,1.0628276847,3.1533772846,-1.2783035 54|C,-1.4313908559,1.0264451723,0.7776482725|H,-1.9104123327,0.1243843 017,1.1756130984|H,-1.9978927861,1.877694026,1.1667056047|C,-1.4313908 559,1.026445173,-0.7776482715|H,-1.9104123327,0.1243843028,-1.17561309 83|H,-1.9978927861,1.8776940271,-1.166705603|H,0.0568288336,1.13727669 18,-2.3893840802|H,0.0568288336,1.1372766896,2.3893840812|C,0.83468260 76,-0.1106008759,-0.7698780586|H,1.8438501874,-0.0860860178,-1.1926627 319|C,0.8346826076,-0.1106008766,0.7698780585|H,1.8438501874,-0.086086 0189,1.1926627318|C,0.2066988428,-1.4422908675,-1.1506208607|C,0.20669 88428,-1.4422908685,1.1506208594|O,-0.0105264083,-1.8859322729,-2.2416 469146|O,-0.0105264083,-1.885932275,2.2416469128|O,-0.1310870331,-2.15 09656021,-0.000000001||Version=EM64W-G09RevD.01|State=1-A'|HF=-612.755 7854|RMSD=1.700e-009|RMSF=2.027e-005|ZeroPoint=0.1864046|Thermal=0.195 8079|Dipole=0.5245414,1.7973863,0.|DipoleDeriv=-0.1472042,0.1493492,-0 .0061824,0.1367172,0.047066,0.0122426,-0.0159859,-0.0305525,0.0020469, 0.0934942,-0.1374252,-0.0030946,-0.069542,0.1348508,-0.0282471,-0.0089 27,0.0453059,0.169271,0.0934942,-0.1374252,0.0030946,-0.069542,0.13485 08,0.0282471,0.008927,-0.0453059,0.169271,-0.1472042,0.1493492,0.00618 24,0.1367172,0.047066,-0.0122426,0.0159859,0.0305525,0.0020469,0.08822 69,-0.085109,-0.0259251,-0.0865667,-0.0476677,-0.0498195,-0.0281188,-0 .0540734,0.0057488,0.0882269,-0.085109,0.0259252,-0.0865667,-0.0476677 ,0.0498195,0.0281188,0.0540734,0.0057488,0.0724068,0.0240327,-0.033985 2,-0.0069975,0.0980595,0.0466301,0.0064894,0.0181017,0.0337107,0.00185 28,-0.0741622,0.0353876,-0.0856379,-0.0676461,0.0720842,0.0095808,0.02 74518,0.0033202,-0.0207748,0.0754561,0.0242874,0.1024685,-0.0562554,-0 .0735561,0.0294752,-0.028781,-0.0065412,0.0724068,0.0240327,0.0339852, -0.0069975,0.0980595,-0.0466301,-0.0064894,-0.0181017,0.0337107,0.0018 528,-0.0741622,-0.0353876,-0.0856379,-0.0676461,-0.0720842,-0.0095808, -0.0274518,0.0033202,-0.0207748,0.0754561,-0.0242874,0.1024685,-0.0562 554,0.0735561,-0.0294752,0.028781,-0.0065412,0.0164346,0.0135912,0.014 1462,0.0037115,0.0214062,-0.0021645,0.0073564,0.013428,-0.1226478,0.01 64346,0.0135912,-0.0141462,0.0037115,0.0214062,0.0021645,-0.0073564,-0 .013428,-0.1226478,0.040276,-0.1064724,-0.0709421,-0.0788995,-0.249813 2,-0.046265,-0.0356135,-0.0226503,-0.0170081,-0.0537841,0.0123816,0.04 82163,0.0131513,0.035918,0.0055911,0.0276281,-0.0292172,0.0010049,0.04 0276,-0.1064724,0.0709421,-0.0788995,-0.2498132,0.046265,0.0356135,0.0 226503,-0.0170081,-0.0537841,0.0123816,-0.0482163,0.0131513,0.035918,- 0.0055911,-0.0276281,0.0292172,0.0010049,0.361095,0.397233,-0.0597683, 0.1987163,1.0814621,-0.138524,0.0059746,0.1994144,1.8637162,0.361095,0 .397233,0.0597683,0.1987163,1.0814621,0.138524,-0.0059745,-0.1994144,1 .8637162,-0.3479196,-0.128804,-0.1280104,-0.0532755,-0.6473926,-0.2973 752,-0.0433432,-0.2618755,-1.0865231,-0.3479196,-0.128804,0.1280104,-0 .0532755,-0.6473926,0.2973752,0.0433432,0.2618755,-1.0865231,-0.208207 2,-0.2801419,0.,-0.1476913,-0.6999753,0.,0.,0.,-1.6921971|Polar=77.252 6426,5.1501032,98.9390572,0.,0.,111.0238583|PG=CS [SG(O1),X(C10H10O2)] |NImag=0||0.23772198,0.17807923,0.50649069,0.04265494,0.08723543,0.827 44093,-0.08550354,-0.04464370,0.01496326,0.40079841,-0.04349009,-0.152 67872,0.02941295,0.02039654,0.41724127,0.01885947,0.03645670,-0.112179 71,-0.00460820,-0.01975087,0.65846419,0.00266626,0.00021422,-0.0109666 7,-0.00927154,-0.00059446,0.00020423,0.40079841,0.00053511,0.00318591, -0.02166465,-0.00059446,-0.00914704,0.00024894,0.02039654,0.41724127,- 0.01535083,-0.03044336,-0.02072793,-0.00020423,-0.00024894,-0.00265789 ,0.00460820,0.01975087,0.65846419,-0.06806820,-0.02253606,0.00083117,0 .00266626,0.00053511,0.01535083,-0.08550354,-0.04349009,-0.01885947,0. 23772198,-0.02253606,-0.10130220,0.00158349,0.00021421,0.00318591,0.03 044336,-0.04464370,-0.15267872,-0.03645670,0.17807923,0.50649069,-0.00 083117,-0.00158349,-0.53365616,0.01096667,0.02166465,-0.02072793,-0.01 496326,-0.02941295,-0.11217971,-0.04265494,-0.08723543,0.82744093,-0.0 7655529,-0.08762101,-0.05930938,0.00070166,-0.00741151,-0.00633382,0.0 0920898,-0.00447585,0.00004914,0.00545017,-0.00018283,0.00116327,0.069 44283,-0.08795233,-0.21033099,-0.11983086,-0.00674058,-0.00945118,-0.0 1299410,-0.00369982,0.00339055,0.00036490,-0.00036355,0.00476160,0.002 14938,0.09601867,0.21559459,-0.05735166,-0.11625170,-0.14533393,0.0053 8984,0.01084864,0.00994888,0.00119905,0.00217935,-0.00550393,-0.013137 09,-0.02621000,-0.01108242,0.06331852,0.12800699,0.15117464,0.00545017 ,-0.00018283,-0.00116327,0.00920898,-0.00447585,-0.00004914,0.00070166 ,-0.00741151,0.00633382,-0.07655529,-0.08762101,0.05930938,-0.00540669 ,0.00306079,0.00018576,0.06944283,-0.00036355,0.00476160,-0.00214938,- 0.00369982,0.00339055,-0.00036490,-0.00674058,-0.00945118,0.01299410,- 0.08795233,-0.21033099,0.11983086,0.00306079,-0.00068664,0.00042027,0. 09601867,0.21559459,0.01313709,0.02621000,-0.01108242,-0.00119905,-0.0 0217935,-0.00550393,-0.00538984,-0.01084864,0.00994888,0.05735166,0.11 625170,-0.14533393,-0.00018576,-0.00042027,0.00122176,-0.06331852,-0.1 2800699,0.15117464,-0.02266919,-0.01435114,0.00445180,-0.14047927,0.00 184408,-0.02278384,0.00276282,0.00211100,0.03048298,0.00185126,-0.0017 2167,-0.00392003,-0.00101297,0.00049083,0.00036693,0.00035640,-0.00005 340,-0.00045810,0.48030235,-0.02785696,-0.00637754,-0.00453913,-0.0071 7323,-0.07208524,-0.00255389,-0.00264098,-0.00140625,0.00105333,-0.001 60567,-0.00131745,0.00212074,-0.00089859,-0.00241172,0.00146604,0.0014 6044,-0.00046682,-0.00011906,-0.01075245,0.61267298,0.00838261,-0.0054 7687,0.00828073,-0.01735282,0.00155963,-0.09012834,0.01492055,0.004077 39,-0.01700536,0.00073316,-0.00128286,-0.00547869,-0.00026373,0.001666 18,-0.00050719,-0.00142892,0.00011426,-0.00022456,-0.07160101,-0.00406 430,0.45579675,-0.00490491,0.00040879,-0.00285244,-0.01590863,-0.02680 008,0.01080289,-0.00091596,-0.00022070,-0.00005749,-0.00007201,-0.0005 1096,0.00028824,-0.00055293,-0.00081316,0.00057846,0.00040579,-0.00005 712,0.00014234,-0.09651570,-0.08978329,0.04207526,0.10596094,-0.000740 94,0.00068587,0.00052209,0.00065573,-0.00080584,-0.00026656,0.00049735 ,0.00024619,-0.00062085,-0.00046368,-0.00008749,-0.00090549,-0.0001154 2,0.00010205,-0.00002811,0.00009867,-0.00002743,0.00002896,-0.09197190 ,-0.23109032,0.07726293,0.10049863,0.24874232,-0.00222954,0.00074478,- 0.00001874,-0.00543262,-0.01071270,0.00421948,-0.00078074,0.00073614,- 0.00368727,-0.00100486,-0.00091711,-0.00014709,0.00001427,-0.00034134, 0.00013178,0.00015619,-0.00001861,0.00008604,0.04178191,0.07713263,-0. 08146140,-0.04250588,-0.08258766,0.09028421,0.00120547,0.00161438,-0.0 0107774,-0.01808175,0.02379456,0.01058393,-0.00041239,-0.00059964,0.00 035052,0.00071538,0.00006105,0.00090190,-0.00026865,-0.00008634,0.0000 1960,-0.00012164,-0.00000698,0.00004104,-0.11737162,0.10517189,0.04933 280,0.00897873,-0.01169419,-0.00560997,0.12834866,-0.00094764,0.001042 42,0.00077003,-0.00218685,0.00206726,0.00159203,0.00012532,0.00062696, 0.00071152,-0.00007112,-0.00024742,-0.00060501,0.00013759,0.00012143,- 0.00014515,0.00001911,0.00000125,-0.00000466,0.10761953,-0.21680641,-0 .07370104,0.01476141,-0.02198320,-0.00932257,-0.11622165,0.22996290,0. 00054436,0.00055738,0.00027971,-0.00640657,0.01007305,0.00419917,-0.00 154446,-0.00070728,-0.00395534,-0.00023686,-0.00025606,-0.00009905,0.0 0010872,-0.00004771,0.00005535,0.00005716,0.00008221,0.00005987,0.0488 7046,-0.07287807,-0.07878395,-0.00660672,0.00892741,0.00437501,-0.0491 9551,0.07749642,0.08965664,0.00185126,-0.00172167,0.00392003,0.0027628 2,0.00211100,-0.03048298,-0.14047927,0.00184408,0.02278384,-0.02266919 ,-0.01435114,-0.00445180,0.00035640,-0.00005340,0.00045810,-0.00101297 ,0.00049083,-0.00036693,-0.07853490,0.00037324,-0.00443720,0.00021442, 0.00192846,0.01189375,0.00146440,-0.00266033,0.01542974,0.48030235,-0. 00160567,-0.00131745,-0.00212074,-0.00264098,-0.00140625,-0.00105333,- 0.00717323,-0.07208524,0.00255389,-0.02785696,-0.00637754,0.00453913,0 .00146044,-0.00046682,0.00011906,-0.00089859,-0.00241172,-0.00146604,0 .00037324,-0.08085265,0.00212287,0.00129587,0.00220554,0.02485266,-0.0 0136463,0.00142391,-0.02357237,-0.01075245,0.61267298,-0.00073316,0.00 128286,-0.00547869,-0.01492055,-0.00407739,-0.01700536,0.01735282,-0.0 0155963,-0.09012834,-0.00838261,0.00547687,0.00828073,0.00142892,-0.00 011426,-0.00022456,0.00026373,-0.00166618,-0.00050719,0.00443720,-0.00 212287,-0.16369319,-0.00200660,-0.00231177,-0.01173406,-0.00154454,0.0 0230656,-0.01357341,0.07160101,0.00406430,0.45579675,-0.00007201,-0.00 051096,-0.00028824,-0.00091596,-0.00022070,0.00005749,-0.01590863,-0.0 2680008,-0.01080289,-0.00490491,0.00040879,0.00285244,0.00040579,-0.00 005712,-0.00014234,-0.00055293,-0.00081316,-0.00057846,0.00021442,0.00 129587,0.00200660,0.00115229,0.00022314,0.00016519,-0.00016420,0.00012 027,0.00082308,-0.09651570,-0.08978329,-0.04207526,0.10596094,-0.00046 368,-0.00008749,0.00090549,0.00049735,0.00024619,0.00062085,0.00065573 ,-0.00080584,0.00026656,-0.00074094,0.00068587,-0.00052209,0.00009867, -0.00002743,-0.00002896,-0.00011542,0.00010205,0.00002811,0.00192846,0 .00220554,0.00231177,0.00022314,0.00166320,0.00002874,-0.00021572,0.00 067889,-0.00011256,-0.09197190,-0.23109032,-0.07726293,0.10049863,0.24 874232,0.00100486,0.00091711,-0.00014709,0.00078074,-0.00073614,-0.003 68727,0.00543262,0.01071270,0.00421948,0.00222954,-0.00074478,-0.00001 874,-0.00015619,0.00001861,0.00008604,-0.00001427,0.00034134,0.0001317 8,-0.01189375,-0.02485266,-0.01173406,-0.00016519,-0.00002874,0.001182 92,-0.00058616,-0.00029232,-0.00366730,-0.04178191,-0.07713263,-0.0814 6140,0.04250588,0.08258766,0.09028421,0.00071538,0.00006105,-0.0009019 0,-0.00041239,-0.00059964,-0.00035052,-0.01808175,0.02379456,-0.010583 93,0.00120547,0.00161438,0.00107774,-0.00012164,-0.00000698,-0.0000410 4,-0.00026865,-0.00008634,-0.00001960,0.00146440,-0.00136463,0.0015445 4,-0.00016420,-0.00021572,0.00058616,0.00140630,-0.00011499,0.00021991 ,-0.11737162,0.10517189,-0.04933280,0.00897873,-0.01169419,0.00560997, 0.12834866,-0.00007112,-0.00024742,0.00060501,0.00012532,0.00062696,-0 .00071152,-0.00218685,0.00206726,-0.00159203,-0.00094764,0.00104242,-0 .00077003,0.00001911,0.00000125,0.00000466,0.00013759,0.00012143,0.000 14515,-0.00266033,0.00142391,-0.00230656,0.00012027,0.00067889,0.00029 232,-0.00011499,0.00189088,-0.00024213,0.10761953,-0.21680641,0.073701 04,0.01476141,-0.02198320,0.00932257,-0.11622165,0.22996290,0.00023686 ,0.00025606,-0.00009905,0.00154446,0.00070728,-0.00395534,0.00640657,- 0.01007305,0.00419917,-0.00054436,-0.00055738,0.00027971,-0.00005716,- 0.00008221,0.00005987,-0.00010872,0.00004771,0.00005535,-0.01542974,0. 02357237,-0.01357341,-0.00082308,0.00011256,-0.00366730,-0.00021991,0. 00024213,0.00149982,-0.04887046,0.07287807,-0.07878395,0.00660672,-0.0 0892741,0.00437501,0.04919551,-0.07749642,0.08965664,-0.00046281,-0.00 312181,-0.00064317,-0.00086159,0.00012286,-0.00014318,-0.04871036,-0.0 0112268,0.00778969,-0.00053209,0.00174552,-0.01508773,0.00033778,-0.00 009097,-0.00079293,0.00030884,0.00063577,0.00042287,-0.00606496,-0.000 49034,0.00035941,-0.00007336,0.00008351,0.00125402,-0.00010621,-0.0000 7740,0.00118901,-0.00017793,-0.00067469,0.03240829,0.00107374,-0.00037 546,-0.00058906,0.00130585,0.00051144,-0.00058452,0.05498364,-0.003081 64,-0.00510646,-0.00123545,0.00008812,-0.00066922,-0.00004829,-0.00137 619,-0.04957426,0.00464036,0.00179400,0.00216652,-0.02927756,-0.000109 62,0.00018695,-0.00157507,0.00058721,0.00114891,0.00075133,-0.00049328 ,0.00094681,0.00008008,0.00005599,-0.00003548,0.00005335,-0.00004815,- 0.00002278,0.00010063,-0.00001280,-0.00018365,0.00229689,0.00028244,0. 00000667,0.00019237,-0.00002049,0.00013881,-0.00037915,-0.00000180,0.0 5429187,-0.00108210,-0.00218495,-0.00000245,0.00003041,0.00000858,0.00 088750,0.00554328,0.00361287,-0.32002899,0.00095969,0.00154754,-0.0091 4865,0.00004023,0.00015805,-0.00047961,-0.00009200,-0.00017285,0.00086 926,0.00135775,0.00002155,0.00094067,0.00004501,-0.00005873,-0.0002633 4,0.00004254,0.00007535,-0.00027189,0.00042910,0.00020875,-0.00787273, 0.00023165,0.00029725,0.00031085,0.00019820,-0.00035740,0.00044082,-0. 00634678,-0.00485662,0.34278663,-0.00053209,0.00174552,0.01508773,-0.0 4871036,-0.00112268,-0.00778969,-0.00086159,0.00012286,0.00014318,-0.0 0046281,-0.00312181,0.00064317,0.00030884,0.00063577,-0.00042287,0.000 33778,-0.00009097,0.00079293,-0.00017793,-0.00067469,-0.03240829,0.001 07374,-0.00037546,0.00058906,0.00130585,0.00051144,0.00058452,-0.00606 496,-0.00049034,-0.00035941,-0.00007336,0.00008351,-0.00125402,-0.0001 0621,-0.00007740,-0.00118901,0.00014425,-0.00000803,0.00001323,0.05498 364,0.00179400,0.00216652,0.02927756,-0.00137619,-0.04957426,-0.004640 36,0.00008812,-0.00066922,0.00004829,-0.00308164,-0.00510646,0.0012354 5,0.00058721,0.00114891,-0.00075133,-0.00010962,0.00018695,0.00157507, -0.00001280,-0.00018365,-0.00229689,0.00028244,0.00000667,-0.00019237, -0.00002049,0.00013881,0.00037915,-0.00049328,0.00094681,-0.00008008,0 .00005599,-0.00003548,-0.00005335,-0.00004815,-0.00002278,-0.00010063, -0.00000803,0.00013232,-0.00000816,-0.00000180,0.05429187,-0.00095969, -0.00154754,-0.00914865,-0.00554328,-0.00361287,-0.32002899,-0.0000304 1,-0.00000858,0.00088750,0.00108210,0.00218495,-0.00000245,0.00009200, 0.00017285,0.00086926,-0.00004023,-0.00015805,-0.00047961,-0.00042910, -0.00020875,-0.00787273,-0.00023165,-0.00029725,0.00031085,-0.00019820 ,0.00035740,0.00044082,-0.00135775,-0.00002155,0.00094067,-0.00004501, 0.00005873,-0.00026334,-0.00004254,-0.00007535,-0.00027189,-0.00001323 ,0.00000816,0.00001706,0.00634678,0.00485662,0.34278663,0.00157817,-0. 00187517,-0.00340468,0.00064462,-0.00400444,0.01670161,-0.08775967,0.0 2879081,-0.01177877,0.00728553,-0.00521625,0.00565001,-0.00074498,0.00 039480,-0.00016933,-0.00175256,-0.00132188,-0.00091110,0.00103352,0.00 051971,-0.00106068,0.00027130,-0.00002241,-0.00008426,0.00030411,-0.00 012520,-0.00030529,-0.02430752,0.02823482,-0.00829705,0.00179623,0.000 40367,-0.00085804,-0.00593649,-0.00055236,0.00283384,-0.00048683,0.000 13832,0.00007473,-0.00106738,0.00271298,0.00097267,0.54846760,-0.00245 794,-0.00179066,0.00229810,0.00185355,0.00157465,-0.02469418,0.0272224 2,-0.10044681,0.01429271,0.00821636,-0.03770024,0.00048441,-0.00057607 ,0.00068529,0.00034306,0.00006792,-0.00217146,-0.00161702,-0.00012145, 0.00137278,0.00036697,0.00047993,-0.00007394,0.00009623,-0.00030898,-0 .00013081,0.00017708,0.00618120,-0.00196739,-0.00119332,-0.00109980,0. 00076212,-0.00018231,-0.00049345,0.00063267,0.00017431,0.00108856,-0.0 0267835,0.00145791,0.00312803,-0.00415234,-0.00096658,0.02998189,0.442 98233,0.00120115,-0.00001003,-0.00501690,0.00620970,-0.01398804,-0.016 56773,-0.01232648,0.01206293,-0.08635280,0.00948845,-0.00314424,0.0074 3266,-0.00097674,0.00093139,-0.00027139,-0.00133413,-0.00076448,-0.000 48832,-0.00064218,0.00067845,0.00014304,0.00043321,0.00017029,0.000062 61,-0.00090867,0.00018583,-0.00010375,0.00381889,-0.00756111,0.0051551 2,-0.00064421,0.00021592,0.00006790,0.00284213,-0.00038221,-0.00051723 ,-0.01765194,0.02707646,-0.00893426,0.00034246,-0.00016613,0.00084898, -0.07789120,-0.00156737,0.48356896,-0.00003997,-0.00051392,0.00097862, 0.00063534,0.00077231,-0.00043853,-0.01580165,0.00196411,0.00518848,0. 00080406,-0.00137959,-0.00123921,-0.00005032,0.00004383,0.00000219,-0. 00002025,0.00015967,0.00009647,0.00015248,-0.00018537,-0.00067962,0.00 004004,0.00001045,0.00004543,0.00005651,-0.00002109,0.00006032,-0.0008 7598,0.00352145,-0.00187397,0.00042099,-0.00007159,-0.00006335,-0.0009 8883,-0.00000467,0.00058266,0.00054916,-0.00039857,-0.00025029,0.00006 401,-0.00002536,-0.00005025,-0.27613262,-0.01058197,0.09689210,0.29619 713,-0.00028711,0.00053348,-0.00034823,0.00005274,0.00017564,-0.001071 03,0.02527422,-0.00153476,-0.00945338,0.00112776,0.00147496,0.00040314 ,0.00005722,-0.00007657,-0.00002755,0.00004166,-0.00010133,0.00011270, -0.00042127,-0.00010986,0.00062661,-0.00002712,0.00001053,-0.00011580, -0.00003847,-0.00000783,-0.00000486,0.00207236,-0.00474742,0.00225185, -0.00012543,0.00014369,0.00016233,0.00168137,0.00025265,-0.00057021,-0 .00077531,0.00129729,0.00002955,0.00007999,-0.00023029,-0.00010114,-0. 01299265,-0.04438617,0.00152017,0.00944339,0.05344876,-0.00010736,0.00 040682,-0.00000978,-0.00014422,0.00183913,-0.00337723,-0.01224688,0.00 097048,0.00478730,-0.00013802,-0.00088953,0.00017939,-0.00003217,-0.00 008397,0.00003770,0.00011902,-0.00006887,0.00002166,-0.00029495,0.0000 7883,-0.00018337,-0.00004068,-0.00000911,0.00003281,0.00006084,-0.0000 5373,0.00011646,-0.00111946,0.00247925,-0.00047576,0.00034096,0.000013 76,-0.00006113,-0.00074989,0.00016122,0.00035676,-0.00012205,-0.000626 06,0.00065413,0.00059392,-0.00079758,-0.00030725,0.09461753,0.00044910 ,-0.08478437,-0.10100803,-0.00462934,0.09373760,0.00728553,-0.00521625 ,-0.00565001,-0.08775967,0.02879081,0.01177877,0.00064462,-0.00400444, -0.01670161,0.00157817,-0.00187517,0.00340468,-0.00175256,-0.00132188, 0.00091110,-0.00074498,0.00039480,0.00016933,-0.02430752,0.02823482,0. 00829705,0.00179623,0.00040367,0.00085804,-0.00593649,-0.00055236,-0.0 0283384,0.00103352,0.00051971,0.00106068,0.00027130,-0.00002241,0.0000 8426,0.00030411,-0.00012520,0.00030529,-0.00106738,0.00271298,-0.00097 267,-0.00048683,0.00013832,-0.00007473,-0.08586541,0.00043735,-0.00253 922,0.00512135,0.00162572,0.02751762,0.54846760,0.00821636,-0.03770024 ,-0.00048441,0.02722242,-0.10044681,-0.01429271,0.00185355,0.00157465, 0.02469418,-0.00245794,-0.00179066,-0.00229810,0.00006792,-0.00217146, 0.00161702,-0.00057607,0.00068529,-0.00034306,0.00618120,-0.00196739,0 .00119332,-0.00109980,0.00076212,0.00018231,-0.00049345,0.00063267,-0. 00017431,-0.00012145,0.00137278,-0.00036697,0.00047993,-0.00007394,-0. 00009623,-0.00030898,-0.00013081,-0.00017708,0.00312803,-0.00415234,0. 00096658,0.00108856,-0.00267835,-0.00145791,0.00043735,-0.07644075,0.0 0438217,-0.00017986,0.00009109,0.00118004,0.02998189,0.44298233,-0.009 48845,0.00314424,0.00743266,0.01232648,-0.01206293,-0.08635280,-0.0062 0970,0.01398804,-0.01656773,-0.00120115,0.00001003,-0.00501690,0.00133 413,0.00076448,-0.00048832,0.00097674,-0.00093139,-0.00027139,-0.00381 889,0.00756111,0.00515512,0.00064421,-0.00021592,0.00006790,-0.0028421 3,0.00038221,-0.00051723,0.00064218,-0.00067845,0.00014304,-0.00043321 ,-0.00017029,0.00006261,0.00090867,-0.00018583,-0.00010375,-0.00034246 ,0.00016613,0.00084898,0.01765194,-0.02707646,-0.00893426,0.00253922,- 0.00438217,-0.16350252,-0.00301281,-0.00105675,-0.01167195,0.07789120, 0.00156737,0.48356896,0.00080406,-0.00137959,0.00123921,-0.01580165,0. 00196411,-0.00518848,0.00063534,0.00077231,0.00043853,-0.00003997,-0.0 0051392,-0.00097862,-0.00002025,0.00015967,-0.00009647,-0.00005032,0.0 0004383,-0.00000219,-0.00087598,0.00352145,0.00187397,0.00042099,-0.00 007159,0.00006335,-0.00098883,-0.00000467,-0.00058266,0.00015248,-0.00 018537,0.00067962,0.00004004,0.00001045,-0.00004543,0.00005651,-0.0000 2109,-0.00006032,0.00006401,-0.00002536,0.00005025,0.00054916,-0.00039 857,0.00025029,0.00512135,-0.00017986,0.00301281,0.00131590,-0.0000828 3,-0.00008100,-0.27613262,-0.01058197,-0.09689210,0.29619713,0.0011277 6,0.00147496,-0.00040314,0.02527422,-0.00153476,0.00945338,0.00005274, 0.00017564,0.00107103,-0.00028711,0.00053348,0.00034823,0.00004166,-0. 00010133,-0.00011270,0.00005722,-0.00007657,0.00002755,0.00207236,-0.0 0474742,-0.00225185,-0.00012543,0.00014369,-0.00016233,0.00168137,0.00 025265,0.00057021,-0.00042127,-0.00010986,-0.00062661,-0.00002712,0.00 001053,0.00011580,-0.00003847,-0.00000783,0.00000486,0.00007999,-0.000 23029,0.00010114,-0.00077531,0.00129729,-0.00002955,0.00162572,0.00009 109,0.00105675,-0.00008283,0.00092689,-0.00028001,-0.01299265,-0.04438 617,-0.00152017,0.00944339,0.05344876,0.00013802,0.00088953,0.00017939 ,0.01224688,-0.00097048,0.00478730,0.00014422,-0.00183913,-0.00337723, 0.00010736,-0.00040682,-0.00000978,-0.00011902,0.00006887,0.00002166,0 .00003217,0.00008397,0.00003770,0.00111946,-0.00247925,-0.00047576,-0. 00034096,-0.00001376,-0.00006113,0.00074989,-0.00016122,0.00035676,0.0 0029495,-0.00007883,-0.00018337,0.00004068,0.00000911,0.00003281,-0.00 006084,0.00005373,0.00011646,-0.00059392,0.00079758,-0.00030725,0.0001 2205,0.00062606,0.00065413,-0.02751762,-0.00118004,-0.01167195,0.00008 100,0.00028001,0.00159951,-0.09461753,-0.00044910,-0.08478437,0.101008 03,0.00462934,0.09373760,0.00083108,0.00053069,0.00018886,-0.00050194, 0.00030151,0.00181189,0.01512777,0.00990656,0.01217185,-0.00276300,0.0 0381481,-0.00273447,0.00018231,-0.00030289,0.00026520,0.00031871,0.001 17069,0.00085982,0.00019148,-0.00031283,0.00025274,-0.00078054,-0.0001 5039,0.00053248,-0.00012983,-0.00027197,-0.00008504,0.00229683,0.00445 743,0.00062018,-0.00189388,-0.00009330,-0.00046179,-0.00113445,-0.0006 0811,0.00016719,-0.00001017,-0.00001607,-0.00057184,-0.00064904,0.0007 7567,0.00036161,-0.10849325,-0.02496894,-0.01148674,-0.01341749,-0.030 67575,-0.00913366,-0.00248647,-0.00091984,-0.01010020,-0.00000004,-0.0 0092075,0.00008217,0.28790266,0.00042972,0.00024207,0.00005436,-0.0008 0783,-0.00086298,0.00263426,-0.00281052,-0.03350157,-0.00050044,0.0000 3247,-0.00279610,0.00019150,-0.00022909,-0.00002650,0.00039045,0.00036 271,0.00014477,0.00019114,0.00063176,0.00052482,-0.00144637,-0.0006132 8,-0.00034617,0.00046789,-0.00014593,-0.00008913,0.00042901,0.00020905 ,0.00152882,-0.00165655,0.00096231,-0.00020033,-0.00011185,-0.00179462 ,0.00034853,0.00078270,-0.00078057,0.00205317,-0.00066756,-0.00067530, 0.00123779,0.00062115,-0.03193545,-0.14333120,-0.02522933,-0.00019544, 0.00072133,0.00312901,-0.00069639,-0.00424828,-0.01924117,-0.00051117, -0.00182390,0.00318375,0.14563871,0.53037202,-0.00145352,0.00074965,-0 .00002638,0.00214958,-0.00102043,-0.00604229,0.00769956,0.00578936,0.0 0516186,-0.00057838,0.00306451,-0.00096601,0.00034215,0.00040365,-0.00 046719,0.00027069,0.00015663,-0.00006390,-0.00098486,-0.00144181,0.001 21312,0.00120121,0.00029361,-0.00083068,-0.00015057,0.00064009,-0.0007 0681,0.00136861,-0.00004582,0.00098573,-0.00210581,-0.00086461,0.00144 353,-0.00008186,-0.00007139,-0.00054041,-0.00009953,0.00352459,-0.0020 3879,0.00041612,-0.00121182,-0.00055762,-0.00393954,-0.00520547,-0.079 07992,0.00657959,0.01091165,0.00279846,-0.01453607,-0.02522825,-0.0140 7814,0.00130048,0.00173532,-0.00463669,0.12285077,0.25713348,0.9372373 1,-0.00276300,0.00381481,0.00273447,0.01512777,0.00990656,-0.01217185, -0.00050194,0.00030151,-0.00181189,0.00083108,0.00053069,-0.00018886,0 .00031871,0.00117069,-0.00085982,0.00018231,-0.00030289,-0.00026520,0. 00229683,0.00445743,-0.00062018,-0.00189388,-0.00009330,0.00046179,-0. 00113445,-0.00060811,-0.00016719,0.00019148,-0.00031283,-0.00025274,-0 .00078054,-0.00015039,-0.00053248,-0.00012983,-0.00027197,0.00008504,- 0.00064904,0.00077567,-0.00036161,-0.00001017,-0.00001607,0.00057184,- 0.00248647,-0.00091984,0.01010020,-0.00000004,-0.00092075,-0.00008217, -0.10849325,-0.02496894,0.01148674,-0.01341749,-0.03067575,0.00913366, 0.00401921,0.02002457,-0.01052644,0.28790266,0.00003247,-0.00279610,-0 .00019150,-0.00281052,-0.03350157,0.00050044,-0.00080783,-0.00086298,- 0.00263426,0.00042972,0.00024207,-0.00005436,0.00036271,0.00014477,-0. 00019114,-0.00022909,-0.00002650,-0.00039045,0.00020905,0.00152882,0.0 0165655,0.00096231,-0.00020033,0.00011185,-0.00179462,0.00034853,-0.00 078270,0.00063176,0.00052482,0.00144637,-0.00061328,-0.00034617,-0.000 46789,-0.00014593,-0.00008913,-0.00042901,-0.00067530,0.00123779,-0.00 062115,-0.00078057,0.00205317,0.00066756,-0.00069639,-0.00424828,0.019 24117,-0.00051117,-0.00182390,-0.00318375,-0.03193545,-0.14333120,0.02 522933,-0.00019544,0.00072133,-0.00312901,0.02002457,0.03708387,-0.022 13620,0.14563871,0.53037202,0.00057838,-0.00306451,-0.00096601,-0.0076 9956,-0.00578936,0.00516186,-0.00214958,0.00102043,-0.00604229,0.00145 352,-0.00074965,-0.00002638,-0.00027069,-0.00015663,-0.00006390,-0.000 34215,-0.00040365,-0.00046719,-0.00136861,0.00004582,0.00098573,0.0021 0581,0.00086461,0.00144353,0.00008186,0.00007139,-0.00054041,0.0009848 6,0.00144181,0.00121312,-0.00120121,-0.00029361,-0.00083068,0.00015057 ,-0.00064009,-0.00070681,-0.00041612,0.00121182,-0.00055762,0.00009953 ,-0.00352459,-0.00203879,0.01453607,0.02522825,-0.01407814,-0.00130048 ,-0.00173532,-0.00463669,0.00393954,0.00520547,-0.07907992,-0.00657959 ,-0.01091165,0.00279846,0.01052644,0.02213620,-0.10642042,-0.12285077, -0.25713348,0.93723731,0.00007732,0.00007842,-0.00006867,-0.00025450,0 .00031136,-0.00118227,-0.00283470,-0.00091977,-0.00322334,0.00078976,- 0.00092766,0.00074155,-0.00013227,0.00006456,-0.00001765,-0.00008328,- 0.00021818,-0.00015758,-0.00005136,0.00040363,-0.00021014,0.00009868,0 .00004610,-0.00005022,0.00010042,0.00001945,0.00016459,-0.00145441,-0. 00117480,-0.00019307,0.00093415,0.00096430,0.00000380,0.00046987,0.000 26693,0.00005206,-0.00025166,-0.00014956,0.00036503,0.00041842,-0.0005 1930,-0.00012184,0.01404502,-0.01207995,-0.01703185,0.00235015,0.00364 329,0.00130518,0.00028149,-0.00378370,0.00122486,-0.00011171,0.0000353 4,-0.00031516,-0.10302980,-0.07059383,-0.12432158,0.00328782,-0.004302 31,0.00042488,0.06694442,0.00003251,-0.00001307,-0.00009732,-0.0002461 2,0.00049015,-0.00153631,-0.00066221,0.00404182,-0.00081540,0.00059610 ,0.00049323,0.00009771,-0.00003236,-0.00002685,-0.00012039,-0.00011269 ,-0.00019783,-0.00005799,-0.00032302,-0.00021734,0.00020580,0.00012865 ,0.00010252,-0.00013453,0.00012070,-0.00003045,-0.00005807,-0.00011202 ,-0.00049228,0.00019793,0.00016782,-0.00052102,-0.00011134,0.00042949, 0.00000387,-0.00004124,0.00014546,-0.00000116,-0.00004622,0.00048129,- 0.00068496,-0.00026664,-0.01066315,-0.00437757,-0.03528668,-0.00040687 ,-0.00064441,-0.00118234,-0.00406754,-0.00561565,0.00165657,0.00038034 ,0.00024142,-0.00203689,-0.06993043,-0.21610636,-0.25686387,-0.0047299 0,-0.00509941,-0.00010073,0.07854981,0.19297910,0.00082706,0.00036017, -0.00025274,-0.00125314,0.00050241,0.00040024,-0.00204285,0.00331280,- 0.00280038,0.00002225,-0.00087082,0.00089883,-0.00020588,-0.00015940,0 .00019976,-0.00009128,-0.00013986,0.00000758,0.00005572,0.00049352,-0. 00047835,-0.00041292,-0.00010268,0.00020845,0.00015932,-0.00023401,0.0 0034096,-0.00048832,-0.00058813,0.00012855,0.00117954,0.00033169,-0.00 056735,0.00038777,0.00014028,0.00022703,0.00037929,-0.00194803,0.00135 547,0.00034855,-0.00013801,0.00006834,-0.00788851,-0.01824247,-0.01346 731,-0.00080775,-0.00026878,-0.00060908,-0.00175291,-0.00315835,-0.000 48761,-0.00015595,-0.00067375,-0.00040973,-0.13011560,-0.27187851,-0.6 7004284,0.01044967,0.02177115,0.02425649,0.13578253,0.27960484,0.78520 318,0.00078976,-0.00092766,-0.00074155,-0.00283470,-0.00091977,0.00322 334,-0.00025450,0.00031136,0.00118227,0.00007732,0.00007842,0.00006867 ,-0.00008328,-0.00021818,0.00015758,-0.00013227,0.00006456,0.00001765, -0.00145441,-0.00117480,0.00019307,0.00093415,0.00096430,-0.00000380,0 .00046987,0.00026693,-0.00005206,-0.00005136,0.00040363,0.00021014,0.0 0009868,0.00004610,0.00005022,0.00010042,0.00001945,-0.00016459,0.0004 1842,-0.00051930,0.00012184,-0.00025166,-0.00014956,-0.00036503,0.0002 8149,-0.00378370,-0.00122486,-0.00011171,0.00003534,0.00031516,0.01404 502,-0.01207995,0.01703185,0.00235015,0.00364329,-0.00130518,0.0032878 2,-0.00430231,-0.00042488,-0.10302980,-0.07059383,0.12432158,-0.000746 09,0.00104656,-0.00113415,0.06694442,0.00059610,0.00049323,-0.00009771 ,-0.00066221,0.00404182,0.00081540,-0.00024612,0.00049015,0.00153631,0 .00003251,-0.00001307,0.00009732,-0.00011269,-0.00019783,0.00005799,-0 .00003236,-0.00002685,0.00012039,-0.00011202,-0.00049228,-0.00019793,0 .00016782,-0.00052102,0.00011134,0.00042949,0.00000387,0.00004124,-0.0 0032302,-0.00021734,-0.00020580,0.00012865,0.00010252,0.00013453,0.000 12070,-0.00003045,0.00005807,0.00048129,-0.00068496,0.00026664,0.00014 546,-0.00000116,0.00004622,-0.00406754,-0.00561565,-0.00165657,0.00038 034,0.00024142,0.00203689,-0.01066315,-0.00437757,0.03528668,-0.000406 87,-0.00064441,0.00118234,-0.00472990,-0.00509941,0.00010073,-0.069930 43,-0.21610636,0.25686387,0.00104656,0.00135742,-0.00282155,0.07854981 ,0.19297910,-0.00002225,0.00087082,0.00089883,0.00204285,-0.00331280,- 0.00280038,0.00125314,-0.00050241,0.00040024,-0.00082706,-0.00036017,- 0.00025274,0.00009128,0.00013986,0.00000758,0.00020588,0.00015940,0.00 019976,0.00048832,0.00058813,0.00012855,-0.00117954,-0.00033169,-0.000 56735,-0.00038777,-0.00014028,0.00022703,-0.00005572,-0.00049352,-0.00 047835,0.00041292,0.00010268,0.00020845,-0.00015932,0.00023401,0.00034 096,-0.00034855,0.00013801,0.00006834,-0.00037929,0.00194803,0.0013554 7,0.00175291,0.00315835,-0.00048761,0.00015595,0.00067375,-0.00040973, 0.00788851,0.01824247,-0.01346731,0.00080775,0.00026878,-0.00060908,-0 .01044967,-0.02177115,0.02425649,0.13011560,0.27187851,-0.67004284,0.0 0113415,0.00282155,-0.01433946,-0.13578253,-0.27960485,0.78520318,0.00 059457,-0.00194533,0.00001763,-0.00524835,-0.00121159,0.00214805,-0.00 524835,-0.00121159,-0.00214805,0.00059457,-0.00194533,-0.00001763,-0.0 0001164,-0.00033238,0.00017887,-0.00001164,-0.00033238,-0.00017887,-0. 00111016,-0.00052464,0.00009083,0.00043483,0.00050498,-0.00069973,0.00 036037,0.00028232,-0.00003567,-0.00111016,-0.00052464,-0.00009083,0.00 043483,0.00050498,0.00069973,0.00036037,0.00028232,0.00003566,0.000268 72,-0.00017386,0.00017435,0.00026872,-0.00017386,-0.00017435,0.0142042 5,-0.02108526,0.01031713,-0.00026827,0.00121165,0.00043030,0.01420425, -0.02108526,-0.01031713,-0.00026827,0.00121165,-0.00043030,-0.07886798 ,-0.05219955,0.01502427,-0.07886798,-0.05219955,-0.01502427,0.01915226 ,0.00920761,-0.00324242,0.01915226,0.00920761,0.00324242,0.10098278,0. 00101148,-0.00132841,0.00049801,-0.00279768,-0.00087653,0.00121268,-0. 00279768,-0.00087653,-0.00121268,0.00101148,-0.00132841,-0.00049801,-0 .00014692,-0.00016209,-0.00001144,-0.00014692,-0.00016209,0.00001144,- 0.00046679,-0.00014332,-0.00021972,0.00066569,-0.00017840,-0.00030522, 0.00028080,0.00012557,0.00000234,-0.00046679,-0.00014332,0.00021972,0. 00066569,-0.00017840,0.00030522,0.00028080,0.00012557,-0.00000234,0.00 017191,-0.00026819,0.00022187,0.00017191,-0.00026819,-0.00022187,-0.01 976716,-0.01858933,0.02223464,-0.00173725,-0.00565520,-0.00094023,-0.0 1976716,-0.01858933,-0.02223464,-0.00173725,-0.00565520,0.00094023,-0. 05271945,-0.16582526,0.02958639,-0.05271945,-0.16582526,-0.02958639,0. 00923931,0.03431885,-0.00529251,0.00923931,0.03431885,0.00529251,0.132 53211,0.31716459,0.00204492,0.00048091,-0.00036561,-0.00388665,0.00184 598,0.00294658,0.00388665,-0.00184599,0.00294658,-0.00204492,-0.000480 91,-0.00036561,-0.00007209,-0.00061444,0.00060817,0.00007210,0.0006144 4,0.00060817,0.00021250,0.00044727,-0.00104334,-0.00109351,-0.00040412 ,0.00003277,0.00039693,-0.00017097,0.00061155,-0.00021250,-0.00044727, -0.00104334,0.00109351,0.00040412,0.00003276,-0.00039693,0.00017097,0. 00061155,-0.00002742,-0.00109152,0.00072583,0.00002742,0.00109152,0.00 072583,0.00442747,0.01070445,-0.01195507,0.00006149,0.00241066,0.00220 458,-0.00442747,-0.01070445,-0.01195508,-0.00006149,-0.00241066,0.0022 0458,0.02444781,0.05115802,-0.08659841,-0.02444781,-0.05115803,-0.0865 9841,0.00569474,0.01417156,-0.10984004,-0.00569474,-0.01417155,-0.1098 4004,0.,0.,0.40534603||-0.00000638,-0.00001213,0.00003009,0.00002801,- 0.00002187,-0.00001390,0.00002801,-0.00002187,0.00001390,-0.00000638,- 0.00001213,-0.00003009,0.00000074,0.00000429,-0.00000433,0.00000074,0. 00000429,0.00000433,-0.00000404,0.00000627,0.00000365,0.00000094,-0.00 000269,0.00000033,0.00000051,0.00000264,-0.00000077,-0.00000404,0.0000 0627,-0.00000365,0.00000094,-0.00000269,-0.00000033,0.00000051,0.00000 264,0.00000077,-0.00000250,0.00000045,-0.00000849,-0.00000250,0.000000 45,0.00000849,-0.00001981,0.00006488,0.00004004,0.00000732,-0.00001646 ,-0.00000639,-0.00001981,0.00006488,-0.00004004,0.00000732,-0.00001646 ,0.00000639,-0.00000919,-0.00003535,0.00002568,-0.00000919,-0.00003535 ,-0.00002568,-0.00001398,-0.00001101,-0.00003139,-0.00001398,-0.000011 01,0.00003139,0.00003678,0.00004196,0.|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:35:02 2015.