Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11840. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\meaendop tb3ylpMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75578 -0.69169 -0.88995 H -0.4506 -1.3462 -1.69488 C -0.75578 0.69171 -0.88993 H -0.4506 1.34625 -1.69484 C -2.58745 -0.00002 0.2075 O -1.79714 1.14405 -0.08308 O -1.79712 -1.14404 -0.08309 H -2.85576 -0.00002 1.26765 H -3.49458 -0.00003 -0.42265 C 1.10277 1.36638 0.28703 H 0.96389 2.44532 0.2385 C 0.81355 0.70563 1.46679 H 0.3702 1.24518 2.29989 C 0.81361 -0.70581 1.46671 H 0.37033 -1.2455 2.29976 C 1.10288 -1.36641 0.28688 H 0.96408 -2.44536 0.23823 C 2.08276 -0.77875 -0.7074 H 1.88282 -1.1716 -1.71339 H 3.08781 -1.13982 -0.44915 C 2.08275 0.77891 -0.70726 H 1.88292 1.17194 -1.71319 H 3.08777 1.13994 -0.44883 Add virtual bond connecting atoms C10 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C16 and C1 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H2 Dist= 4.42D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,19) 2.34 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,22) 2.3401 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4205 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0936 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4114 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3828 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.2475 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.4624 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 88.5821 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.9507 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 107.0504 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 102.263 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 104.0128 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 127.2468 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 108.9513 calculate D2E/DX2 analytically ! ! A10 A(1,3,10) 107.0506 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 116.4615 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 88.5853 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 102.261 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 104.0146 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 107.2921 calculate D2E/DX2 analytically ! ! A16 A(6,5,8) 109.561 calculate D2E/DX2 analytically ! ! A17 A(6,5,9) 109.8905 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 109.5613 calculate D2E/DX2 analytically ! ! A19 A(7,5,9) 109.8901 calculate D2E/DX2 analytically ! ! A20 A(8,5,9) 110.5837 calculate D2E/DX2 analytically ! ! A21 A(3,6,5) 105.8365 calculate D2E/DX2 analytically ! ! A22 A(1,7,5) 105.8375 calculate D2E/DX2 analytically ! ! A23 A(3,10,11) 99.4802 calculate D2E/DX2 analytically ! ! A24 A(3,10,12) 97.3166 calculate D2E/DX2 analytically ! ! A25 A(3,10,21) 94.1919 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 119.0004 calculate D2E/DX2 analytically ! ! A27 A(11,10,21) 115.9486 calculate D2E/DX2 analytically ! ! A28 A(12,10,21) 120.6685 calculate D2E/DX2 analytically ! ! A29 A(10,12,13) 120.1311 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 118.5411 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 119.7621 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 119.7621 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 118.5413 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 120.1307 calculate D2E/DX2 analytically ! ! A35 A(1,16,14) 97.3147 calculate D2E/DX2 analytically ! ! A36 A(1,16,17) 99.4818 calculate D2E/DX2 analytically ! ! A37 A(1,16,18) 94.1901 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 119.0002 calculate D2E/DX2 analytically ! ! A39 A(14,16,18) 120.6697 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 115.9484 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 110.1646 calculate D2E/DX2 analytically ! ! A42 A(16,18,20) 108.0583 calculate D2E/DX2 analytically ! ! A43 A(16,18,21) 112.8254 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.3236 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 110.9631 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 109.1841 calculate D2E/DX2 analytically ! ! A47 A(2,19,18) 101.5938 calculate D2E/DX2 analytically ! ! A48 A(10,21,18) 112.8254 calculate D2E/DX2 analytically ! ! A49 A(10,21,22) 110.165 calculate D2E/DX2 analytically ! ! A50 A(10,21,23) 108.0578 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 110.9628 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 109.1842 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.3239 calculate D2E/DX2 analytically ! ! A54 A(4,22,21) 101.59 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,19) 73.3594 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,19) -140.1092 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,19) -37.1058 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,6) 148.5322 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -101.5805 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,4) -148.5337 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,6) -0.0018 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 109.8855 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 101.577 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,6) -109.8911 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,10) -0.0038 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,5) -141.6169 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,5) 10.7278 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,5) 123.7999 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,14) -174.1679 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -53.0367 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 64.1601 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,14) 57.0994 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) 178.2306 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,18) -64.5726 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,14) -57.3745 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) 63.7567 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) -179.0465 calculate D2E/DX2 analytically ! ! D25 D(1,2,19,18) 19.5713 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,22) -73.3683 calculate D2E/DX2 analytically ! ! D27 D(6,3,4,22) 140.1022 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,22) 37.0995 calculate D2E/DX2 analytically ! ! D29 D(1,3,6,5) -10.7247 calculate D2E/DX2 analytically ! ! D30 D(4,3,6,5) 141.6181 calculate D2E/DX2 analytically ! ! D31 D(10,3,6,5) -123.7963 calculate D2E/DX2 analytically ! ! D32 D(1,3,10,11) -178.2243 calculate D2E/DX2 analytically ! ! D33 D(1,3,10,12) -57.0928 calculate D2E/DX2 analytically ! ! D34 D(1,3,10,21) 64.5786 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,11) 53.0425 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,12) 174.174 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,21) -64.1546 calculate D2E/DX2 analytically ! ! D38 D(6,3,10,11) -63.7505 calculate D2E/DX2 analytically ! ! D39 D(6,3,10,12) 57.381 calculate D2E/DX2 analytically ! ! D40 D(6,3,10,21) 179.0524 calculate D2E/DX2 analytically ! ! D41 D(3,4,22,21) -19.5587 calculate D2E/DX2 analytically ! ! D42 D(7,5,6,3) 17.2744 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,3) 136.1401 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,3) -102.169 calculate D2E/DX2 analytically ! ! D45 D(6,5,7,1) -17.2756 calculate D2E/DX2 analytically ! ! D46 D(8,5,7,1) -136.1412 calculate D2E/DX2 analytically ! ! D47 D(9,5,7,1) 102.168 calculate D2E/DX2 analytically ! ! D48 D(3,10,12,13) -99.6763 calculate D2E/DX2 analytically ! ! D49 D(3,10,12,14) 66.0256 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,13) 5.4554 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,14) 171.1573 calculate D2E/DX2 analytically ! ! D52 D(21,10,12,13) 161.0111 calculate D2E/DX2 analytically ! ! D53 D(21,10,12,14) -33.287 calculate D2E/DX2 analytically ! ! D54 D(3,10,21,18) -69.5208 calculate D2E/DX2 analytically ! ! D55 D(3,10,21,22) 55.0947 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,23) 169.6675 calculate D2E/DX2 analytically ! ! D57 D(11,10,21,18) -172.1905 calculate D2E/DX2 analytically ! ! D58 D(11,10,21,22) -47.575 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,23) 66.9978 calculate D2E/DX2 analytically ! ! D60 D(12,10,21,18) 31.5441 calculate D2E/DX2 analytically ! ! D61 D(12,10,21,22) 156.1596 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,23) -89.2676 calculate D2E/DX2 analytically ! ! D63 D(10,12,14,15) -165.7565 calculate D2E/DX2 analytically ! ! D64 D(10,12,14,16) -0.0011 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,16) 165.7549 calculate D2E/DX2 analytically ! ! D67 D(12,14,16,1) -66.024 calculate D2E/DX2 analytically ! ! D68 D(12,14,16,17) -171.1564 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,18) 33.2856 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,1) 99.6774 calculate D2E/DX2 analytically ! ! D71 D(15,14,16,17) -5.455 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,18) -161.013 calculate D2E/DX2 analytically ! ! D73 D(1,16,18,19) -55.0891 calculate D2E/DX2 analytically ! ! D74 D(1,16,18,20) -169.6616 calculate D2E/DX2 analytically ! ! D75 D(1,16,18,21) 69.5265 calculate D2E/DX2 analytically ! ! D76 D(14,16,18,19) -156.1509 calculate D2E/DX2 analytically ! ! D77 D(14,16,18,20) 89.2766 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,21) -31.5353 calculate D2E/DX2 analytically ! ! D79 D(17,16,18,19) 47.5815 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,20) -66.991 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,21) 172.1971 calculate D2E/DX2 analytically ! ! D82 D(16,18,19,2) 35.5088 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,2) 151.8057 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,2) -90.1699 calculate D2E/DX2 analytically ! ! D85 D(16,18,21,10) -0.0058 calculate D2E/DX2 analytically ! ! D86 D(16,18,21,22) -124.1841 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,23) 120.1613 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,10) 124.1723 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) -0.006 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) -115.6606 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,10) -120.1734 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 115.6482 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) -0.0063 calculate D2E/DX2 analytically ! ! D94 D(10,21,22,4) -35.5151 calculate D2E/DX2 analytically ! ! D95 D(18,21,22,4) 90.1637 calculate D2E/DX2 analytically ! ! D96 D(23,21,22,4) -151.8118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755778 -0.691688 -0.889952 2 1 0 -0.450597 -1.346203 -1.694880 3 6 0 -0.755776 0.691713 -0.889927 4 1 0 -0.450595 1.346247 -1.694840 5 6 0 -2.587448 -0.000016 0.207504 6 8 0 -1.797144 1.144052 -0.083078 7 8 0 -1.797122 -1.144038 -0.083087 8 1 0 -2.855756 -0.000023 1.267648 9 1 0 -3.494582 -0.000031 -0.422648 10 6 0 1.102769 1.366379 0.287033 11 1 0 0.963891 2.445323 0.238499 12 6 0 0.813546 0.705627 1.466787 13 1 0 0.370200 1.245184 2.299889 14 6 0 0.813613 -0.705805 1.466709 15 1 0 0.370326 -1.245497 2.299755 16 6 0 1.102875 -1.366405 0.286880 17 1 0 0.964082 -2.445355 0.238233 18 6 0 2.082755 -0.778751 -0.707404 19 1 0 1.882816 -1.171601 -1.713387 20 1 0 3.087806 -1.139818 -0.449145 21 6 0 2.082752 0.778911 -0.707261 22 1 0 1.882917 1.171940 -1.713194 23 1 0 3.087773 1.139936 -0.448825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 C 1.383401 2.212281 0.000000 4 H 2.212275 2.692450 1.081404 0.000000 5 C 2.244512 3.161869 2.244519 3.161879 0.000000 6 O 2.259520 3.257678 1.392862 2.109942 1.420532 7 O 1.392856 2.109947 2.259507 3.257668 1.420509 8 H 3.089263 4.046426 3.089263 4.046428 1.093570 9 H 2.863182 3.563229 2.863201 3.563256 1.104529 10 C 3.012496 3.701220 2.300999 2.518167 3.935869 11 H 3.751200 4.484908 2.702915 2.635629 4.311920 12 C 3.157449 3.975450 2.831442 3.464727 3.694656 13 H 3.897998 4.831891 3.427693 4.079434 3.830963 14 C 2.831438 3.464676 3.157495 3.975491 3.694719 15 H 3.427688 4.079358 3.898071 4.831960 3.831079 16 C 2.301036 2.518145 3.012525 3.701211 3.935963 17 H 2.702974 2.635598 3.751247 4.484900 4.312075 18 C 2.845729 2.777586 3.202005 3.450871 4.822269 19 H 2.805448 2.340010 3.333496 3.432886 5.004567 20 H 3.894646 3.756960 4.280411 4.500284 5.825705 21 C 3.202076 3.450994 2.845736 2.777594 4.822270 22 H 3.333699 3.433172 2.805546 2.340085 5.004670 23 H 4.280458 4.500400 3.894656 3.757016 5.825667 6 7 8 9 10 6 O 0.000000 7 O 2.288090 0.000000 8 H 2.062529 2.062513 0.000000 9 H 2.074977 2.074952 1.806986 0.000000 10 C 2.931878 3.853382 4.300998 4.848336 0.000000 11 H 3.069207 4.539837 4.650652 5.127851 1.088927 12 C 3.067572 3.555131 3.741841 4.756878 1.382774 13 H 3.222753 4.010516 3.608719 4.888692 2.145445 14 C 3.555258 3.067548 3.741928 4.756925 2.401914 15 H 4.010706 3.222741 3.608886 4.888781 3.377783 16 C 3.853488 2.931946 4.301124 4.848404 2.732784 17 H 4.539984 3.069352 4.650861 5.127968 3.814568 18 C 4.374994 3.946727 5.375513 5.638633 2.559465 19 H 4.643518 4.024995 5.719548 5.652875 3.324379 20 H 5.404887 4.898626 6.290663 6.680393 3.280755 21 C 3.946711 4.375014 5.375487 5.638653 1.514631 22 H 4.025035 4.643672 5.719610 5.653010 2.155770 23 H 4.898592 5.404859 6.290574 6.680390 2.129085 11 12 13 14 15 11 H 0.000000 12 C 2.134909 0.000000 13 H 2.458075 1.087077 0.000000 14 C 3.385364 1.411432 2.167294 0.000000 15 H 4.268870 2.167294 2.490681 1.087077 0.000000 16 C 3.814568 2.401918 3.377783 1.382773 2.145440 17 H 4.890678 3.385365 4.268864 2.134907 2.458064 18 C 3.541362 2.922563 4.009111 2.518494 3.491886 19 H 4.211463 3.844584 4.922930 3.387207 4.289335 20 H 4.223400 3.499817 4.542115 3.005132 3.866823 21 C 2.218838 2.518480 3.491876 2.922540 4.009087 22 H 2.505039 3.387223 4.289349 3.844622 4.922976 23 H 2.585986 3.005046 3.866744 3.499691 4.541971 16 17 18 19 20 16 C 0.000000 17 H 1.088928 0.000000 18 C 1.514630 2.218835 0.000000 19 H 2.155765 2.505063 1.098321 0.000000 20 H 2.129090 2.585946 1.098724 1.746802 0.000000 21 C 2.559464 3.541366 1.557662 2.203806 2.181348 22 H 3.324448 4.211549 2.203802 2.343541 2.897206 23 H 3.280675 4.223319 2.181349 2.897282 2.279754 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098724 1.746806 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755778 0.691688 -0.889952 2 1 0 0.450597 1.346203 -1.694880 3 6 0 0.755776 -0.691713 -0.889927 4 1 0 0.450595 -1.346247 -1.694840 5 6 0 2.587448 0.000016 0.207504 6 8 0 1.797144 -1.144052 -0.083078 7 8 0 1.797122 1.144038 -0.083087 8 1 0 2.855756 0.000023 1.267648 9 1 0 3.494582 0.000031 -0.422648 10 6 0 -1.102769 -1.366379 0.287033 11 1 0 -0.963891 -2.445323 0.238499 12 6 0 -0.813546 -0.705627 1.466787 13 1 0 -0.370200 -1.245184 2.299889 14 6 0 -0.813613 0.705805 1.466709 15 1 0 -0.370326 1.245497 2.299755 16 6 0 -1.102875 1.366405 0.286880 17 1 0 -0.964082 2.445355 0.238233 18 6 0 -2.082755 0.778751 -0.707404 19 1 0 -1.882816 1.171601 -1.713387 20 1 0 -3.087806 1.139818 -0.449145 21 6 0 -2.082752 -0.778911 -0.707261 22 1 0 -1.882917 -1.171940 -1.713194 23 1 0 -3.087773 -1.139936 -0.448825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534338 0.9990842 0.9274549 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428213479607 1.307100960495 -1.681765528368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.428213479607 1.307100960495 -1.681765528368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.428213479607 1.307100960495 -1.681765528368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428213479607 1.307100960495 -1.681765528368 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.851504986912 2.543955068877 -3.202859005060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.851504986912 2.543955068877 -3.202859005060 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.428209661551 -1.307148061465 -1.681718285215 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.428209661551 -1.307148061465 -1.681718285215 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.428209661551 -1.307148061465 -1.681718285215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.428209661551 -1.307148061465 -1.681718285215 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.851501132325 -2.544038057611 -3.202783416014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.851501132325 -2.544038057611 -3.202783416014 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.889568126129 0.000030255595 0.392125754524 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 4.889568126129 0.000030255595 0.392125754524 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 4.889568126129 0.000030255595 0.392125754524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.889568126129 0.000030255595 0.392125754524 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.396109972479 -2.161944919749 -0.156994644622 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.396109972479 -2.161944919749 -0.156994644622 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.396109972479 -2.161944919749 -0.156994644622 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.396109972479 -2.161944919749 -0.156994644622 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 3.396068462354 2.161918547646 -0.157011652158 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 3.396068462354 2.161918547646 -0.157011652158 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 3.396068462354 2.161918547646 -0.157011652158 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 3.396068462354 2.161918547646 -0.157011652158 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.396596765391 0.000043476191 2.395507575946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.396596765391 0.000043476191 2.395507575946 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.603802951958 0.000058576173 -0.798688947566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.603802951958 0.000058576173 -0.798688947566 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.083931412920 -2.582081980771 0.542413784146 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.083931412920 -2.582081980771 0.542413784146 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.083931412920 -2.582081980771 0.542413784146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.083931412920 -2.582081980771 0.542413784146 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821490057146 -4.620990657367 0.450697816013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821490057146 -4.620990657367 0.450697816013 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.537379133150 -1.333441667085 2.771825748322 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.537379133150 -1.333441667085 2.771825748322 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.537379133150 -1.333441667085 2.771825748322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.537379133150 -1.333441667085 2.771825748322 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.699576626096 -2.353056642539 4.346160369082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.699576626096 -2.353056642539 4.346160369082 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.537505705414 1.333778268108 2.771678349684 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.537505705414 1.333778268108 2.771678349684 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.537505705414 1.333778268108 2.771678349684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.537505705414 1.333778268108 2.771678349684 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.699814662085 2.353648331847 4.345907145780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.699814662085 2.353648331847 4.345907145780 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.084131647630 2.582131359564 0.542124656048 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.084131647630 2.582131359564 0.542124656048 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.084131647630 2.582131359564 0.542124656048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.084131647630 2.582131359564 0.542124656048 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821850858360 4.621051366768 0.450195148861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821850858360 4.621051366768 0.450195148861 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935836507121 1.471626266013 -1.336799802262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.935836507121 1.471626266013 -1.336799802262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.935836507121 1.471626266013 -1.336799802262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935836507121 1.471626266013 -1.336799802262 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.558006542875 2.214005171738 -3.237832166601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.558006542875 2.214005171738 -3.237832166601 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.835107636628 2.153944039682 -0.848761020909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.835107636628 2.153944039682 -0.848761020909 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935830881410 -1.471928321590 -1.336529571425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.935830881410 -1.471928321590 -1.336529571425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.935830881410 -1.471928321590 -1.336529571425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935830881410 -1.471928321590 -1.336529571425 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.558197470613 -2.214645499448 -3.237467449457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.558197470613 -2.214645499448 -3.237467449457 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835045339284 -2.154166670669 -0.848156308547 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835045339284 -2.154166670669 -0.848156308547 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1497934293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586537 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-01 2.10D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.60D-02 5.32D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-06 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-09 4.99D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-12 1.53D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32934 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00000 -0.00012 0.70228 -0.70212 2 2S 0.00022 0.00019 -0.00037 0.03461 -0.03561 3 2PX 0.00025 0.00007 0.00006 0.00042 -0.00032 4 2PY 0.00012 0.00009 0.00013 0.00028 0.00007 5 2PZ 0.00021 0.00008 0.00003 0.00052 -0.00061 6 3S -0.00194 -0.00079 0.00100 -0.00728 0.01890 7 3PX -0.00113 -0.00005 0.00084 0.00005 -0.00001 8 3PY -0.00059 -0.00034 -0.00051 -0.00055 -0.00447 9 3PZ -0.00103 -0.00007 0.00071 -0.00060 0.00249 10 4XX 0.00010 0.00003 0.00012 -0.00638 0.00611 11 4YY 0.00013 -0.00005 -0.00003 -0.00643 0.00589 12 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 13 4XY 0.00005 0.00005 -0.00004 0.00009 0.00004 14 4XZ 0.00007 0.00002 0.00017 0.00020 -0.00020 15 4YZ 0.00005 0.00006 0.00001 -0.00008 0.00001 16 2 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 17 2S -0.00004 0.00009 0.00031 0.00163 -0.00089 18 3 C 1S -0.00001 0.00000 -0.00012 0.70178 0.70262 19 2S -0.00008 0.00028 -0.00037 0.03459 0.03563 20 2PX -0.00016 0.00020 0.00006 0.00042 0.00032 21 2PY 0.00005 -0.00014 -0.00013 -0.00028 0.00007 22 2PZ -0.00013 0.00018 0.00003 0.00052 0.00061 23 3S 0.00118 -0.00172 0.00100 -0.00726 -0.01891 24 3PX 0.00092 -0.00066 0.00084 0.00005 0.00001 25 3PY -0.00031 0.00060 0.00051 0.00055 -0.00447 26 3PZ 0.00082 -0.00063 0.00071 -0.00060 -0.00249 27 4XX -0.00007 0.00008 0.00012 -0.00638 -0.00611 28 4YY -0.00014 0.00003 -0.00003 -0.00642 -0.00590 29 4ZZ -0.00006 0.00002 -0.00006 -0.00634 -0.00607 30 4XY 0.00001 -0.00007 0.00004 -0.00009 0.00004 31 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 32 4YZ 0.00001 -0.00008 -0.00001 0.00008 0.00001 33 4 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 34 2S 0.00008 0.00005 0.00031 0.00163 0.00089 35 5 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 36 2S 0.00010 0.00035 0.04865 -0.00053 0.00000 37 2PX -0.00008 -0.00026 -0.00093 -0.00014 0.00000 38 2PY 0.00042 -0.00013 0.00000 0.00000 0.00006 39 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 40 3S -0.00080 -0.00265 -0.01346 0.00269 0.00000 41 3PX 0.00023 0.00078 0.00021 -0.00125 0.00000 42 3PY -0.00113 0.00034 0.00000 0.00000 0.00003 43 3PZ 0.00003 0.00011 0.00041 -0.00115 0.00000 44 4XX 0.00004 0.00014 -0.00874 0.00018 0.00000 45 4YY 0.00011 0.00036 -0.00875 0.00004 0.00000 46 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 47 4XY -0.00018 0.00005 0.00000 0.00000 0.00004 48 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 49 4YZ -0.00006 0.00002 0.00000 0.00000 0.00006 50 6 O 1S -0.47076 0.87399 -0.00006 -0.00003 -0.00013 51 2S -0.01214 0.02271 0.00005 0.00011 -0.00031 52 2PX 0.00007 -0.00010 -0.00010 0.00010 0.00007 53 2PY -0.00044 0.00076 0.00000 0.00004 -0.00003 54 2PZ 0.00015 -0.00027 -0.00005 0.00003 0.00003 55 3S -0.00647 0.01146 0.00094 -0.00008 0.00324 56 3PX 0.00020 -0.00024 0.00058 -0.00043 -0.00052 57 3PY -0.00010 0.00038 -0.00045 -0.00072 0.00023 58 3PZ 0.00017 -0.00014 0.00039 0.00015 -0.00001 59 4XX 0.00390 -0.00723 -0.00014 -0.00015 -0.00034 60 4YY 0.00390 -0.00731 -0.00049 -0.00001 -0.00036 61 4ZZ 0.00393 -0.00720 0.00005 -0.00005 -0.00033 62 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 63 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 64 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 65 7 O 1S 0.87398 0.47077 -0.00006 -0.00003 0.00013 66 2S 0.02263 0.01228 0.00005 0.00011 0.00031 67 2PX -0.00012 -0.00005 -0.00010 0.00010 -0.00007 68 2PY -0.00078 -0.00039 0.00000 -0.00004 -0.00003 69 2PZ -0.00028 -0.00015 -0.00005 0.00003 -0.00003 70 3S 0.01171 0.00601 0.00094 -0.00008 -0.00324 71 3PX -0.00030 -0.00009 0.00058 -0.00043 0.00052 72 3PY -0.00030 -0.00026 0.00045 0.00072 0.00023 73 3PZ -0.00022 -0.00002 0.00039 0.00015 0.00001 74 4XX -0.00724 -0.00389 -0.00014 -0.00015 0.00034 75 4YY -0.00728 -0.00396 -0.00049 -0.00001 0.00036 76 4ZZ -0.00724 -0.00385 0.00005 -0.00005 0.00033 77 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 78 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 79 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 80 8 H 1S 0.00005 0.00016 -0.00017 -0.00001 0.00000 81 2S 0.00004 0.00013 0.00248 0.00023 0.00000 82 9 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 83 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 84 10 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 85 2S 0.00007 -0.00012 0.00008 -0.00040 -0.00093 86 2PX -0.00001 0.00005 0.00004 -0.00006 -0.00005 87 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 88 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 89 3S -0.00068 0.00079 -0.00054 0.00143 0.00418 90 3PX 0.00000 -0.00015 -0.00018 0.00077 0.00117 91 3PY -0.00030 0.00030 -0.00038 0.00028 0.00133 92 3PZ 0.00006 -0.00031 -0.00029 -0.00005 0.00027 93 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 94 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 95 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 96 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 97 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 98 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 101 12 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 102 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 103 2PX -0.00004 0.00006 -0.00004 -0.00009 -0.00005 104 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 105 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 106 3S 0.00090 -0.00037 0.00056 0.00021 0.00042 107 3PX 0.00008 -0.00005 0.00004 0.00015 0.00041 108 3PY 0.00027 -0.00011 -0.00012 0.00018 0.00110 109 3PZ -0.00028 0.00018 -0.00013 -0.00010 0.00054 110 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 111 4YY -0.00003 0.00005 -0.00001 -0.00013 -0.00013 112 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 113 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 114 4XZ 0.00001 -0.00002 0.00002 -0.00003 -0.00002 115 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 116 13 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 117 2S 0.00005 -0.00004 -0.00005 -0.00014 -0.00013 118 14 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 119 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 120 2PX 0.00006 0.00003 -0.00004 -0.00009 0.00005 121 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 122 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 123 3S -0.00095 0.00019 0.00056 0.00021 -0.00042 124 3PX -0.00010 0.00000 0.00004 0.00015 -0.00041 125 3PY 0.00028 -0.00005 0.00012 -0.00018 0.00110 126 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 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0.33971 142 3PY 0.24542 143 3PZ 0.24618 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00535 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33924 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70886 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925836 0.363411 0.511377 -0.045551 -0.062516 -0.040898 2 H 0.363411 0.566952 -0.045552 -0.000242 0.005511 0.002095 3 C 0.511377 -0.045552 4.925839 0.363412 -0.062514 0.232647 4 H -0.045551 -0.000242 0.363412 0.566954 0.005511 -0.034867 5 C -0.062516 0.005511 -0.062514 0.005511 4.653406 0.265666 6 O -0.040898 0.002095 0.232647 -0.034867 0.265666 8.198883 7 O 0.232650 -0.034866 -0.040898 0.002095 0.265673 -0.046018 8 H 0.005087 -0.000316 0.005086 -0.000316 0.370048 -0.034079 9 H 0.005053 0.000721 0.005053 0.000721 0.344923 -0.050472 10 C -0.005099 0.001566 0.108687 -0.025385 0.001062 -0.020449 11 H 0.000944 -0.000045 -0.008926 0.000007 -0.000074 0.000695 12 C -0.027141 0.001155 -0.014280 -0.000241 0.002094 0.001624 13 H 0.000247 0.000012 0.000046 -0.000105 0.000109 0.000455 14 C -0.014278 -0.000242 -0.027138 0.001155 0.002094 0.002494 15 H 0.000046 -0.000105 0.000247 0.000012 0.000109 -0.000013 16 C 0.108685 -0.025385 -0.005099 0.001566 0.001062 -0.000063 17 H -0.008925 0.000007 0.000944 -0.000045 -0.000074 -0.000014 18 C -0.016330 -0.002067 -0.008676 0.000177 0.000003 0.000172 19 H -0.005289 0.007912 0.000464 -0.000511 -0.000011 -0.000004 20 H 0.002106 -0.000275 0.000388 0.000014 0.000000 -0.000001 21 C -0.008677 0.000177 -0.016333 -0.002065 0.000003 0.000367 22 H 0.000464 -0.000510 -0.005288 0.007911 -0.000011 0.000142 23 H 0.000388 0.000014 0.002107 -0.000275 0.000000 -0.000024 7 8 9 10 11 12 1 C 0.232650 0.005087 0.005053 -0.005099 0.000944 -0.027141 2 H -0.034866 -0.000316 0.000721 0.001566 -0.000045 0.001155 3 C -0.040898 0.005086 0.005053 0.108687 -0.008926 -0.014280 4 H 0.002095 -0.000316 0.000721 -0.025385 0.000007 -0.000241 5 C 0.265673 0.370048 0.344923 0.001062 -0.000074 0.002094 6 O -0.046018 -0.034079 -0.050472 -0.020449 0.000695 0.001624 7 O 8.198863 -0.034080 -0.050474 -0.000063 -0.000014 0.002496 8 H -0.034080 0.603068 -0.067644 0.000223 0.000003 -0.000027 9 H -0.050474 -0.067644 0.685958 -0.000104 0.000000 0.000173 10 C -0.000063 0.000223 -0.000104 4.996751 0.361728 0.567552 11 H -0.000014 0.000003 0.000000 0.361728 0.610154 -0.038391 12 C 0.002496 -0.000027 0.000173 0.567552 -0.038391 4.863748 13 H -0.000013 0.000088 0.000002 -0.049076 -0.007911 0.366954 14 C 0.001624 -0.000027 0.000173 -0.040452 0.007059 0.513845 15 H 0.000455 0.000088 0.000002 0.005863 -0.000146 -0.050070 16 C -0.020447 0.000223 -0.000104 -0.023076 0.000197 -0.040452 17 H 0.000694 0.000003 0.000000 0.000197 -0.000003 0.007059 18 C 0.000367 -0.000003 0.000003 -0.035090 0.005215 -0.030118 19 H 0.000142 -0.000001 0.000001 0.001628 -0.000165 0.000899 20 H -0.000024 0.000000 0.000000 0.002206 -0.000109 0.001827 21 C 0.000172 -0.000003 0.000003 0.371237 -0.053190 -0.024796 22 H -0.000004 -0.000001 0.000001 -0.037707 -0.001212 0.003490 23 H -0.000001 0.000000 0.000000 -0.034290 -0.000542 -0.005807 13 14 15 16 17 18 1 C 0.000247 -0.014278 0.000046 0.108685 -0.008925 -0.016330 2 H 0.000012 -0.000242 -0.000105 -0.025385 0.000007 -0.002067 3 C 0.000046 -0.027138 0.000247 -0.005099 0.000944 -0.008676 4 H -0.000105 0.001155 0.000012 0.001566 -0.000045 0.000177 5 C 0.000109 0.002094 0.000109 0.001062 -0.000074 0.000003 6 O 0.000455 0.002494 -0.000013 -0.000063 -0.000014 0.000172 7 O -0.000013 0.001624 0.000455 -0.020447 0.000694 0.000367 8 H 0.000088 -0.000027 0.000088 0.000223 0.000003 -0.000003 9 H 0.000002 0.000173 0.000002 -0.000104 0.000000 0.000003 10 C -0.049076 -0.040452 0.005863 -0.023076 0.000197 -0.035090 11 H -0.007911 0.007059 -0.000146 0.000197 -0.000003 0.005215 12 C 0.366954 0.513845 -0.050070 -0.040452 0.007059 -0.030118 13 H 0.612033 -0.050070 -0.007056 0.005863 -0.000146 -0.000116 14 C -0.050070 4.863730 0.366954 0.567559 -0.038391 -0.024796 15 H -0.007056 0.366954 0.612033 -0.049076 -0.007911 0.005622 16 C 0.005863 0.567559 -0.049076 4.996743 0.361728 0.371242 17 H -0.000146 -0.038391 -0.007911 0.361728 0.610157 -0.053191 18 C -0.000116 -0.024796 0.005622 0.371242 -0.053191 5.075078 19 H 0.000016 0.003489 -0.000185 -0.037710 -0.001211 0.356910 20 H -0.000002 -0.005805 -0.000064 -0.034289 -0.000543 0.368641 21 C 0.005622 -0.030116 -0.000116 -0.035092 0.005215 0.329149 22 H -0.000185 0.000899 0.000016 0.001629 -0.000165 -0.028745 23 H -0.000064 0.001828 -0.000002 0.002205 -0.000109 -0.035154 19 20 21 22 23 1 C -0.005289 0.002106 -0.008677 0.000464 0.000388 2 H 0.007912 -0.000275 0.000177 -0.000510 0.000014 3 C 0.000464 0.000388 -0.016333 -0.005288 0.002107 4 H -0.000511 0.000014 -0.002065 0.007911 -0.000275 5 C -0.000011 0.000000 0.000003 -0.000011 0.000000 6 O -0.000004 -0.000001 0.000367 0.000142 -0.000024 7 O 0.000142 -0.000024 0.000172 -0.000004 -0.000001 8 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 9 H 0.000001 0.000000 0.000003 0.000001 0.000000 10 C 0.001628 0.002206 0.371237 -0.037707 -0.034290 11 H -0.000165 -0.000109 -0.053190 -0.001212 -0.000542 12 C 0.000899 0.001827 -0.024796 0.003490 -0.005807 13 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 14 C 0.003489 -0.005805 -0.030116 0.000899 0.001828 15 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 16 C -0.037710 -0.034289 -0.035092 0.001629 0.002205 17 H -0.001211 -0.000543 0.005215 -0.000165 -0.000109 18 C 0.356910 0.368641 0.329149 -0.028745 -0.035154 19 H 0.625249 -0.043450 -0.028744 -0.011487 0.004711 20 H -0.043450 0.601476 -0.035154 0.004711 -0.010679 21 C -0.028744 -0.035154 5.075078 0.356913 0.368641 22 H -0.011487 0.004711 0.356913 0.625242 -0.043449 23 H 0.004711 -0.010679 0.368641 -0.043449 0.601475 Mulliken charges: 1 1 C 0.078409 2 H 0.160068 3 C 0.078408 4 H 0.160066 5 C 0.207923 6 O -0.478339 7 O -0.478330 8 H 0.152579 9 H 0.126012 10 C -0.147908 11 H 0.124725 12 C -0.101594 13 H 0.123299 14 C -0.101588 15 H 0.123299 16 C -0.147908 17 H 0.124723 18 C -0.278293 19 H 0.127345 20 H 0.149025 21 C -0.278292 22 H 0.127346 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238477 3 C 0.238474 5 C 0.486514 6 O -0.478339 7 O -0.478330 10 C -0.023183 12 C 0.021705 14 C 0.021710 16 C -0.023185 18 C -0.001924 21 C -0.001920 APT charges: 1 1 C -0.367720 2 H 0.471993 3 C -0.367707 4 H 0.471994 5 C -0.634934 6 O -0.293042 7 O -0.293021 8 H 0.467206 9 H 0.553544 10 C -0.547889 11 H 0.474789 12 C -0.457307 13 H 0.484411 14 C -0.457295 15 H 0.484419 16 C -0.547896 17 H 0.474800 18 C -0.928959 19 H 0.388666 20 H 0.582121 21 C -0.928974 22 H 0.388695 23 H 0.582106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104273 3 C 0.104287 5 C 0.385815 6 O -0.293042 7 O -0.293021 10 C -0.073100 12 C 0.027104 14 C 0.027124 16 C -0.073096 18 C 0.041828 21 C 0.041827 Electronic spatial extent (au): = 1485.1369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= 0.0002 XZ= 2.8241 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0002 XZ= 2.8241 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7689 YYY= 0.0002 ZZZ= -0.9043 XYY= -4.0792 XXY= 0.0006 XXZ= 0.4501 XZZ= 11.0207 YZZ= 0.0002 YYZ= -2.8063 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8691 YYYY= -453.5184 ZZZZ= -374.8172 XXXY= 0.0022 XXXZ= 18.8562 YYYX= -0.0005 YYYZ= 0.0002 ZZZX= 10.3969 ZZZY= 0.0008 XXYY= -281.2152 XXZZ= -255.2206 YYZZ= -134.4998 XXYZ= -0.0008 YYXZ= 1.1865 ZZXY= 0.0001 N-N= 6.491497934293D+02 E-N=-2.463407387083D+03 KE= 4.958693060876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026219 2 O -19.168144 29.026400 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236771 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891298 9 O -10.184983 15.885119 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290465 13 O -1.006406 2.783780 14 O -0.830583 1.393776 15 O -0.761098 1.732924 16 O -0.735993 1.473513 17 O -0.729959 1.511906 18 O -0.641462 1.871424 19 O -0.607849 1.696529 20 O -0.606735 1.505361 21 O -0.585295 1.405904 22 O -0.528809 1.344195 23 O -0.500670 1.235655 24 O -0.494693 0.988535 25 O -0.470843 1.372463 26 O -0.453093 1.129695 27 O -0.451443 1.558050 28 O -0.439884 1.455840 29 O -0.408474 1.373782 30 O -0.397518 1.222884 31 O -0.388483 1.335153 32 O -0.379529 1.738113 33 O -0.362684 1.577376 34 O -0.351211 2.030242 35 O -0.345826 1.372142 36 O -0.328498 2.080088 37 O -0.322521 1.474743 38 O -0.317248 1.376123 39 O -0.274646 1.485737 40 O -0.196483 1.364474 41 O -0.190519 1.731240 42 V -0.004619 1.485935 43 V 0.015431 1.609492 44 V 0.081002 0.915247 45 V 0.109311 1.687713 46 V 0.112677 1.183753 47 V 0.119651 0.934083 48 V 0.130579 1.027795 49 V 0.133835 1.168516 50 V 0.145667 1.769709 51 V 0.154506 1.476247 52 V 0.169648 1.340531 53 V 0.171651 1.165973 54 V 0.175192 1.480662 55 V 0.180016 1.673973 56 V 0.197234 1.280026 57 V 0.202999 1.210214 58 V 0.212510 2.247475 59 V 0.242898 1.377335 60 V 0.243185 1.426385 61 V 0.247893 1.298381 62 V 0.305768 1.659865 63 V 0.317429 1.461585 64 V 0.328669 1.784389 65 V 0.375845 2.420559 66 V 0.435525 1.974871 67 V 0.470781 1.836083 68 V 0.482677 1.849494 69 V 0.487317 1.723718 70 V 0.505738 1.943630 71 V 0.530408 2.088864 72 V 0.534099 2.108991 73 V 0.546823 2.682771 74 V 0.570171 2.010615 75 V 0.573647 2.105128 76 V 0.582501 1.892910 77 V 0.582921 2.333198 78 V 0.605966 2.037521 79 V 0.626449 1.941505 80 V 0.646684 2.544754 81 V 0.651715 2.585758 82 V 0.680285 2.396486 83 V 0.691768 2.207444 84 V 0.725479 2.419984 85 V 0.738150 2.502927 86 V 0.747106 2.102202 87 V 0.763060 2.595440 88 V 0.804860 2.689964 89 V 0.813029 2.493379 90 V 0.824741 2.636245 91 V 0.835676 2.550331 92 V 0.847818 2.543857 93 V 0.849114 2.717489 94 V 0.859119 2.467504 95 V 0.866605 2.758931 96 V 0.882303 2.477149 97 V 0.888055 2.763391 98 V 0.891082 2.716568 99 V 0.897252 2.421041 100 V 0.904016 2.640408 101 V 0.919500 2.645906 102 V 0.950553 2.581702 103 V 0.962275 2.723195 104 V 0.973370 2.502661 105 V 0.985599 2.701800 106 V 1.011355 2.626834 107 V 1.053445 2.444061 108 V 1.076127 2.863395 109 V 1.120432 2.670373 110 V 1.129677 2.448734 111 V 1.140319 2.491324 112 V 1.148114 2.912277 113 V 1.199617 2.731665 114 V 1.202989 2.409980 115 V 1.251521 2.443005 116 V 1.289982 2.614979 117 V 1.314326 3.088023 118 V 1.329336 2.513800 119 V 1.399913 2.550909 120 V 1.415032 2.593790 121 V 1.441401 2.613825 122 V 1.462981 2.614761 123 V 1.486727 2.665702 124 V 1.533140 2.751289 125 V 1.563883 2.815550 126 V 1.584140 2.784669 127 V 1.629004 2.826458 128 V 1.644031 2.794688 129 V 1.679846 2.875065 130 V 1.732425 2.883894 131 V 1.746840 2.873342 132 V 1.759801 3.108729 133 V 1.792168 3.008148 134 V 1.857995 3.081149 135 V 1.870891 3.167646 136 V 1.893817 3.375199 137 V 1.898637 3.266013 138 V 1.944177 3.272832 139 V 1.961285 3.454011 140 V 1.963134 3.439974 141 V 1.988869 3.731213 142 V 2.013171 3.677552 143 V 2.015464 3.676432 144 V 2.023245 3.500506 145 V 2.059266 3.569065 146 V 2.077821 3.498398 147 V 2.098828 3.469764 148 V 2.113566 3.535475 149 V 2.181225 3.674449 150 V 2.183718 3.631536 151 V 2.237849 3.551368 152 V 2.261898 3.625855 153 V 2.278236 3.580970 154 V 2.279636 3.533992 155 V 2.316291 3.724522 156 V 2.318615 3.591502 157 V 2.372403 3.754129 158 V 2.414595 3.847201 159 V 2.448602 3.809404 160 V 2.459896 3.794906 161 V 2.464062 3.874408 162 V 2.482332 3.840160 163 V 2.510899 4.035295 164 V 2.550403 3.953418 165 V 2.590781 4.382835 166 V 2.633655 4.414817 167 V 2.648754 4.252938 168 V 2.674128 4.230542 169 V 2.691905 4.389534 170 V 2.701512 4.314820 171 V 2.754762 4.306834 172 V 2.767585 4.287593 173 V 2.803467 4.638556 174 V 2.888687 4.501859 175 V 2.896754 4.660094 176 V 2.943395 4.756895 177 V 3.132761 4.935396 178 V 3.137585 4.878542 179 V 4.011876 10.923889 180 V 4.124330 10.774074 181 V 4.127737 10.127349 182 V 4.223122 10.317887 183 V 4.288364 10.231846 184 V 4.360769 10.435663 185 V 4.379923 10.329855 186 V 4.448626 10.394574 187 V 4.509003 10.502697 188 V 4.603266 10.567499 189 V 4.870968 11.529722 Total kinetic energy from orbitals= 4.958693060876D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.473 -0.002 175.999 -16.889 -0.001 166.127 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002048 -0.000001411 0.000000013 2 1 -0.000001238 -0.000000055 0.000000588 3 6 0.000001149 0.000003412 0.000001583 4 1 -0.000000113 0.000000040 0.000000557 5 6 -0.000001094 0.000007187 0.000001574 6 8 -0.000005256 -0.000005588 0.000001475 7 8 0.000001149 -0.000005961 0.000000984 8 1 0.000000986 0.000000259 0.000001524 9 1 -0.000000050 0.000001647 0.000002558 10 6 -0.000000634 0.000000181 -0.000002119 11 1 0.000000057 -0.000000376 -0.000000551 12 6 0.000001623 -0.000000132 0.000000037 13 1 0.000001444 0.000000334 0.000000117 14 6 0.000001532 -0.000000062 -0.000000485 15 1 0.000001549 -0.000000167 0.000000303 16 6 -0.000001211 0.000000555 -0.000000953 17 1 -0.000000129 0.000000307 -0.000000845 18 6 0.000000658 0.000000443 -0.000000172 19 1 -0.000001176 0.000000072 -0.000001220 20 1 -0.000000104 0.000000109 -0.000001676 21 6 0.000000256 -0.000000409 -0.000000562 22 1 -0.000001197 -0.000000121 -0.000000965 23 1 -0.000000249 -0.000000265 -0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007187 RMS 0.000001794 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005968 RMS 0.000000741 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01910 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R4 D5 D7 D13 1 -0.54416 -0.54415 -0.15999 0.15998 0.14213 D30 D53 D69 D60 D78 1 -0.14212 -0.12528 0.12527 0.11899 -0.11899 RFO step: Lambda0=5.657042890D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R4 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R5 4.42198 0.00000 0.00000 0.00001 0.00001 4.42199 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34826 0.00000 0.00000 0.00007 0.00007 4.34832 R9 4.42212 0.00000 0.00000 -0.00013 -0.00013 4.42199 R10 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R11 2.68437 0.00001 0.00000 0.00002 0.00002 2.68440 R12 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R13 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R21 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R26 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R27 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A2 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A3 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A4 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A5 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A6 1.78483 0.00000 0.00000 0.00001 0.00001 1.78483 A7 1.81537 0.00000 0.00000 0.00004 0.00004 1.81541 A8 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A9 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A10 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A11 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A12 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A13 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A14 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A15 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A16 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A17 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A18 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A19 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A21 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A22 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A23 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A24 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A25 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A28 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A31 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A32 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A33 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A34 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A35 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A36 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73626 A37 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A38 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A39 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A40 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A43 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A46 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A47 1.77315 0.00000 0.00000 -0.00003 -0.00003 1.77312 A48 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A49 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A50 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A51 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A52 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A53 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A54 1.77308 0.00000 0.00000 0.00004 0.00004 1.77312 D1 1.28036 0.00000 0.00000 0.00005 0.00005 1.28041 D2 -2.44537 0.00000 0.00000 0.00004 0.00004 -2.44533 D3 -0.64762 0.00000 0.00000 0.00005 0.00005 -0.64757 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.59238 0.00000 0.00000 0.00002 0.00002 2.59239 D6 -1.77291 0.00000 0.00000 0.00006 0.00006 -1.77285 D7 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 1.91786 0.00000 0.00000 0.00008 0.00008 1.91794 D10 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D11 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D12 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D13 -2.47168 0.00000 0.00000 -0.00006 -0.00006 -2.47174 D14 0.18724 0.00000 0.00000 -0.00007 -0.00007 0.18717 D15 2.16072 0.00000 0.00000 -0.00006 -0.00006 2.16065 D16 -3.03980 0.00000 0.00000 -0.00006 -0.00006 -3.03987 D17 -0.92567 0.00000 0.00000 -0.00005 -0.00005 -0.92572 D18 1.11980 0.00000 0.00000 -0.00005 -0.00005 1.11975 D19 0.99657 0.00000 0.00000 -0.00006 -0.00006 0.99651 D20 3.11071 0.00000 0.00000 -0.00006 -0.00006 3.11066 D21 -1.12700 0.00000 0.00000 -0.00006 -0.00006 -1.12706 D22 -1.00137 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D23 1.11276 0.00000 0.00000 -0.00007 -0.00007 1.11270 D24 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D25 0.34158 0.00000 0.00000 -0.00009 -0.00009 0.34149 D26 -1.28052 0.00000 0.00000 0.00011 0.00011 -1.28041 D27 2.44524 0.00000 0.00000 0.00008 0.00008 2.44533 D28 0.64751 0.00000 0.00000 0.00006 0.00006 0.64757 D29 -0.18718 0.00000 0.00000 0.00001 0.00001 -0.18717 D30 2.47170 0.00000 0.00000 0.00004 0.00004 2.47174 D31 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D32 -3.11060 0.00000 0.00000 -0.00006 -0.00006 -3.11066 D33 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D34 1.12711 0.00000 0.00000 -0.00005 -0.00005 1.12706 D35 0.92577 0.00000 0.00000 -0.00005 -0.00005 0.92572 D36 3.03991 0.00000 0.00000 -0.00004 -0.00004 3.03987 D37 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D38 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D39 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D40 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D41 -0.34136 0.00000 0.00000 -0.00013 -0.00013 -0.34149 D42 0.30150 0.00000 0.00000 -0.00006 -0.00006 0.30144 D43 2.37609 0.00000 0.00000 -0.00006 -0.00006 2.37604 D44 -1.78319 0.00000 0.00000 -0.00006 -0.00006 -1.78325 D45 -0.30152 0.00000 0.00000 0.00008 0.00008 -0.30144 D46 -2.37611 0.00000 0.00000 0.00008 0.00008 -2.37604 D47 1.78317 0.00000 0.00000 0.00008 0.00008 1.78325 D48 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D49 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D50 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D51 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D52 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D53 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D54 -1.21337 0.00000 0.00000 -0.00006 -0.00006 -1.21342 D55 0.96158 0.00000 0.00000 -0.00006 -0.00006 0.96153 D56 2.96126 0.00000 0.00000 -0.00006 -0.00006 2.96120 D57 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D58 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D59 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D60 0.55055 0.00000 0.00000 -0.00007 -0.00007 0.55048 D61 2.72550 0.00000 0.00000 -0.00007 -0.00007 2.72542 D62 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55809 D63 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D64 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D67 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D68 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D69 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D70 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D71 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D72 -2.81021 0.00000 0.00000 0.00002 0.00002 -2.81018 D73 -0.96149 0.00000 0.00000 -0.00004 -0.00004 -0.96153 D74 -2.96115 0.00000 0.00000 -0.00005 -0.00005 -2.96120 D75 1.21347 0.00000 0.00000 -0.00004 -0.00004 1.21342 D76 -2.72535 0.00000 0.00000 -0.00008 -0.00008 -2.72543 D77 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D78 -0.55040 0.00000 0.00000 -0.00008 -0.00008 -0.55048 D79 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D80 -1.16921 0.00000 0.00000 -0.00007 -0.00007 -1.16928 D81 3.00541 0.00000 0.00000 -0.00007 -0.00007 3.00534 D82 0.61975 0.00000 0.00000 0.00005 0.00005 0.61980 D83 2.64951 0.00000 0.00000 0.00005 0.00005 2.64956 D84 -1.57376 0.00000 0.00000 0.00005 0.00005 -1.57371 D85 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D86 -2.16742 0.00000 0.00000 0.00010 0.00010 -2.16732 D87 2.09721 0.00000 0.00000 0.00011 0.00011 2.09732 D88 2.16722 0.00000 0.00000 0.00010 0.00010 2.16732 D89 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D90 -2.01866 0.00000 0.00000 0.00011 0.00011 -2.01855 D91 -2.09742 0.00000 0.00000 0.00010 0.00010 -2.09732 D92 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D93 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D94 -0.61985 0.00000 0.00000 0.00006 0.00006 -0.61980 D95 1.57365 0.00000 0.00000 0.00006 0.00006 1.57371 D96 -2.64962 0.00000 0.00000 0.00005 0.00005 -2.64956 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.152681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,16) 2.301 -DE/DX = 0.0 ! ! R5 R(2,19) 2.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,10) 2.301 -DE/DX = 0.0 ! ! R9 R(4,22) 2.3401 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4205 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4205 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0936 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4114 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2475 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.4624 -DE/DX = 0.0 ! ! A3 A(2,1,16) 88.5821 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.9507 -DE/DX = 0.0 ! ! A5 A(3,1,16) 107.0504 -DE/DX = 0.0 ! ! A6 A(7,1,16) 102.263 -DE/DX = 0.0 ! ! A7 A(1,2,19) 104.0128 -DE/DX = 0.0 ! ! A8 A(1,3,4) 127.2468 -DE/DX = 0.0 ! ! A9 A(1,3,6) 108.9513 -DE/DX = 0.0 ! ! A10 A(1,3,10) 107.0506 -DE/DX = 0.0 ! ! A11 A(4,3,6) 116.4615 -DE/DX = 0.0 ! ! A12 A(4,3,10) 88.5853 -DE/DX = 0.0 ! ! A13 A(6,3,10) 102.261 -DE/DX = 0.0 ! ! A14 A(3,4,22) 104.0146 -DE/DX = 0.0 ! ! A15 A(6,5,7) 107.2921 -DE/DX = 0.0 ! ! A16 A(6,5,8) 109.561 -DE/DX = 0.0 ! ! A17 A(6,5,9) 109.8905 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.5613 -DE/DX = 0.0 ! ! A19 A(7,5,9) 109.8901 -DE/DX = 0.0 ! ! A20 A(8,5,9) 110.5837 -DE/DX = 0.0 ! ! A21 A(3,6,5) 105.8365 -DE/DX = 0.0 ! ! A22 A(1,7,5) 105.8375 -DE/DX = 0.0 ! ! A23 A(3,10,11) 99.4802 -DE/DX = 0.0 ! ! A24 A(3,10,12) 97.3166 -DE/DX = 0.0 ! ! A25 A(3,10,21) 94.1919 -DE/DX = 0.0 ! ! A26 A(11,10,12) 119.0004 -DE/DX = 0.0 ! ! A27 A(11,10,21) 115.9486 -DE/DX = 0.0 ! ! A28 A(12,10,21) 120.6685 -DE/DX = 0.0 ! ! A29 A(10,12,13) 120.1311 -DE/DX = 0.0 ! ! A30 A(10,12,14) 118.5411 -DE/DX = 0.0 ! ! A31 A(13,12,14) 119.7621 -DE/DX = 0.0 ! ! A32 A(12,14,15) 119.7621 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.5413 -DE/DX = 0.0 ! ! A34 A(15,14,16) 120.1307 -DE/DX = 0.0 ! ! A35 A(1,16,14) 97.3147 -DE/DX = 0.0 ! ! A36 A(1,16,17) 99.4818 -DE/DX = 0.0 ! ! A37 A(1,16,18) 94.1901 -DE/DX = 0.0 ! ! A38 A(14,16,17) 119.0002 -DE/DX = 0.0 ! ! A39 A(14,16,18) 120.6697 -DE/DX = 0.0 ! ! A40 A(17,16,18) 115.9484 -DE/DX = 0.0 ! ! A41 A(16,18,19) 110.1646 -DE/DX = 0.0 ! ! A42 A(16,18,20) 108.0583 -DE/DX = 0.0 ! ! A43 A(16,18,21) 112.8254 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.3236 -DE/DX = 0.0 ! ! A45 A(19,18,21) 110.9631 -DE/DX = 0.0 ! ! A46 A(20,18,21) 109.1841 -DE/DX = 0.0 ! ! A47 A(2,19,18) 101.5938 -DE/DX = 0.0 ! ! A48 A(10,21,18) 112.8254 -DE/DX = 0.0 ! ! A49 A(10,21,22) 110.165 -DE/DX = 0.0 ! ! A50 A(10,21,23) 108.0578 -DE/DX = 0.0 ! ! A51 A(18,21,22) 110.9628 -DE/DX = 0.0 ! ! A52 A(18,21,23) 109.1842 -DE/DX = 0.0 ! ! A53 A(22,21,23) 105.3239 -DE/DX = 0.0 ! ! A54 A(4,22,21) 101.59 -DE/DX = 0.0 ! ! D1 D(3,1,2,19) 73.3594 -DE/DX = 0.0 ! ! D2 D(7,1,2,19) -140.1092 -DE/DX = 0.0 ! ! D3 D(16,1,2,19) -37.1058 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) 148.5322 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -101.5805 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) -148.5337 -DE/DX = 0.0 ! ! D8 D(7,1,3,6) -0.0018 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 109.8855 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 101.577 -DE/DX = 0.0 ! ! D11 D(16,1,3,6) -109.8911 -DE/DX = 0.0 ! ! D12 D(16,1,3,10) -0.0038 -DE/DX = 0.0 ! ! D13 D(2,1,7,5) -141.6169 -DE/DX = 0.0 ! ! D14 D(3,1,7,5) 10.7278 -DE/DX = 0.0 ! ! D15 D(16,1,7,5) 123.7999 -DE/DX = 0.0 ! ! D16 D(2,1,16,14) -174.1679 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -53.0367 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 64.1601 -DE/DX = 0.0 ! ! D19 D(3,1,16,14) 57.0994 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) 178.2306 -DE/DX = 0.0 ! ! D21 D(3,1,16,18) -64.5726 -DE/DX = 0.0 ! ! D22 D(7,1,16,14) -57.3745 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 63.7567 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) -179.0465 -DE/DX = 0.0 ! ! D25 D(1,2,19,18) 19.5713 -DE/DX = 0.0 ! ! D26 D(1,3,4,22) -73.3683 -DE/DX = 0.0 ! ! D27 D(6,3,4,22) 140.1022 -DE/DX = 0.0 ! ! D28 D(10,3,4,22) 37.0995 -DE/DX = 0.0 ! ! D29 D(1,3,6,5) -10.7247 -DE/DX = 0.0 ! ! D30 D(4,3,6,5) 141.6181 -DE/DX = 0.0 ! ! D31 D(10,3,6,5) -123.7963 -DE/DX = 0.0 ! ! D32 D(1,3,10,11) -178.2243 -DE/DX = 0.0 ! ! D33 D(1,3,10,12) -57.0928 -DE/DX = 0.0 ! ! D34 D(1,3,10,21) 64.5786 -DE/DX = 0.0 ! ! D35 D(4,3,10,11) 53.0425 -DE/DX = 0.0 ! ! D36 D(4,3,10,12) 174.174 -DE/DX = 0.0 ! ! D37 D(4,3,10,21) -64.1546 -DE/DX = 0.0 ! ! D38 D(6,3,10,11) -63.7505 -DE/DX = 0.0 ! ! D39 D(6,3,10,12) 57.381 -DE/DX = 0.0 ! ! D40 D(6,3,10,21) 179.0524 -DE/DX = 0.0 ! ! D41 D(3,4,22,21) -19.5587 -DE/DX = 0.0 ! ! D42 D(7,5,6,3) 17.2744 -DE/DX = 0.0 ! ! D43 D(8,5,6,3) 136.1401 -DE/DX = 0.0 ! ! D44 D(9,5,6,3) -102.169 -DE/DX = 0.0 ! ! D45 D(6,5,7,1) -17.2756 -DE/DX = 0.0 ! ! D46 D(8,5,7,1) -136.1412 -DE/DX = 0.0 ! ! D47 D(9,5,7,1) 102.168 -DE/DX = 0.0 ! ! D48 D(3,10,12,13) -99.6763 -DE/DX = 0.0 ! ! D49 D(3,10,12,14) 66.0256 -DE/DX = 0.0 ! ! D50 D(11,10,12,13) 5.4554 -DE/DX = 0.0 ! ! D51 D(11,10,12,14) 171.1573 -DE/DX = 0.0 ! ! D52 D(21,10,12,13) 161.0111 -DE/DX = 0.0 ! ! D53 D(21,10,12,14) -33.287 -DE/DX = 0.0 ! ! D54 D(3,10,21,18) -69.5208 -DE/DX = 0.0 ! ! D55 D(3,10,21,22) 55.0947 -DE/DX = 0.0 ! ! D56 D(3,10,21,23) 169.6675 -DE/DX = 0.0 ! ! D57 D(11,10,21,18) -172.1905 -DE/DX = 0.0 ! ! D58 D(11,10,21,22) -47.575 -DE/DX = 0.0 ! ! D59 D(11,10,21,23) 66.9978 -DE/DX = 0.0 ! ! D60 D(12,10,21,18) 31.5441 -DE/DX = 0.0 ! ! D61 D(12,10,21,22) 156.1596 -DE/DX = 0.0 ! ! D62 D(12,10,21,23) -89.2676 -DE/DX = 0.0 ! ! D63 D(10,12,14,15) -165.7565 -DE/DX = 0.0 ! ! D64 D(10,12,14,16) -0.0011 -DE/DX = 0.0 ! ! D65 D(13,12,14,15) -0.0005 -DE/DX = 0.0 ! ! D66 D(13,12,14,16) 165.7549 -DE/DX = 0.0 ! ! D67 D(12,14,16,1) -66.024 -DE/DX = 0.0 ! ! D68 D(12,14,16,17) -171.1564 -DE/DX = 0.0 ! ! D69 D(12,14,16,18) 33.2856 -DE/DX = 0.0 ! ! D70 D(15,14,16,1) 99.6774 -DE/DX = 0.0 ! ! D71 D(15,14,16,17) -5.455 -DE/DX = 0.0 ! ! D72 D(15,14,16,18) -161.013 -DE/DX = 0.0 ! ! D73 D(1,16,18,19) -55.0891 -DE/DX = 0.0 ! ! D74 D(1,16,18,20) -169.6616 -DE/DX = 0.0 ! ! D75 D(1,16,18,21) 69.5265 -DE/DX = 0.0 ! ! D76 D(14,16,18,19) -156.1509 -DE/DX = 0.0 ! ! D77 D(14,16,18,20) 89.2766 -DE/DX = 0.0 ! ! D78 D(14,16,18,21) -31.5353 -DE/DX = 0.0 ! ! D79 D(17,16,18,19) 47.5815 -DE/DX = 0.0 ! ! D80 D(17,16,18,20) -66.991 -DE/DX = 0.0 ! ! D81 D(17,16,18,21) 172.1971 -DE/DX = 0.0 ! ! D82 D(16,18,19,2) 35.5088 -DE/DX = 0.0 ! ! D83 D(20,18,19,2) 151.8057 -DE/DX = 0.0 ! ! D84 D(21,18,19,2) -90.1699 -DE/DX = 0.0 ! ! D85 D(16,18,21,10) -0.0058 -DE/DX = 0.0 ! ! D86 D(16,18,21,22) -124.1841 -DE/DX = 0.0 ! ! D87 D(16,18,21,23) 120.1613 -DE/DX = 0.0 ! ! D88 D(19,18,21,10) 124.1723 -DE/DX = 0.0 ! ! D89 D(19,18,21,22) -0.006 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) -115.6606 -DE/DX = 0.0 ! ! D91 D(20,18,21,10) -120.1734 -DE/DX = 0.0 ! ! D92 D(20,18,21,22) 115.6482 -DE/DX = 0.0 ! ! D93 D(20,18,21,23) -0.0063 -DE/DX = 0.0 ! ! D94 D(10,21,22,4) -35.5151 -DE/DX = 0.0 ! ! D95 D(18,21,22,4) 90.1637 -DE/DX = 0.0 ! ! D96 D(23,21,22,4) -151.8118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755778 -0.691688 -0.889952 2 1 0 -0.450597 -1.346203 -1.694880 3 6 0 -0.755776 0.691713 -0.889927 4 1 0 -0.450595 1.346247 -1.694840 5 6 0 -2.587448 -0.000016 0.207504 6 8 0 -1.797144 1.144052 -0.083078 7 8 0 -1.797122 -1.144038 -0.083087 8 1 0 -2.855756 -0.000023 1.267648 9 1 0 -3.494582 -0.000031 -0.422648 10 6 0 1.102769 1.366379 0.287033 11 1 0 0.963891 2.445323 0.238499 12 6 0 0.813546 0.705627 1.466787 13 1 0 0.370200 1.245184 2.299889 14 6 0 0.813613 -0.705805 1.466709 15 1 0 0.370326 -1.245497 2.299755 16 6 0 1.102875 -1.366405 0.286880 17 1 0 0.964082 -2.445355 0.238233 18 6 0 2.082755 -0.778751 -0.707404 19 1 0 1.882816 -1.171601 -1.713387 20 1 0 3.087806 -1.139818 -0.449145 21 6 0 2.082752 0.778911 -0.707261 22 1 0 1.882917 1.171940 -1.713194 23 1 0 3.087773 1.139936 -0.448825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 C 1.383401 2.212281 0.000000 4 H 2.212275 2.692450 1.081404 0.000000 5 C 2.244512 3.161869 2.244519 3.161879 0.000000 6 O 2.259520 3.257678 1.392862 2.109942 1.420532 7 O 1.392856 2.109947 2.259507 3.257668 1.420509 8 H 3.089263 4.046426 3.089263 4.046428 1.093570 9 H 2.863182 3.563229 2.863201 3.563256 1.104529 10 C 3.012496 3.701220 2.300999 2.518167 3.935869 11 H 3.751200 4.484908 2.702915 2.635629 4.311920 12 C 3.157449 3.975450 2.831442 3.464727 3.694656 13 H 3.897998 4.831891 3.427693 4.079434 3.830963 14 C 2.831438 3.464676 3.157495 3.975491 3.694719 15 H 3.427688 4.079358 3.898071 4.831960 3.831079 16 C 2.301036 2.518145 3.012525 3.701211 3.935963 17 H 2.702974 2.635598 3.751247 4.484900 4.312075 18 C 2.845729 2.777586 3.202005 3.450871 4.822269 19 H 2.805448 2.340010 3.333496 3.432886 5.004567 20 H 3.894646 3.756960 4.280411 4.500284 5.825705 21 C 3.202076 3.450994 2.845736 2.777594 4.822270 22 H 3.333699 3.433172 2.805546 2.340085 5.004670 23 H 4.280458 4.500400 3.894656 3.757016 5.825667 6 7 8 9 10 6 O 0.000000 7 O 2.288090 0.000000 8 H 2.062529 2.062513 0.000000 9 H 2.074977 2.074952 1.806986 0.000000 10 C 2.931878 3.853382 4.300998 4.848336 0.000000 11 H 3.069207 4.539837 4.650652 5.127851 1.088927 12 C 3.067572 3.555131 3.741841 4.756878 1.382774 13 H 3.222753 4.010516 3.608719 4.888692 2.145445 14 C 3.555258 3.067548 3.741928 4.756925 2.401914 15 H 4.010706 3.222741 3.608886 4.888781 3.377783 16 C 3.853488 2.931946 4.301124 4.848404 2.732784 17 H 4.539984 3.069352 4.650861 5.127968 3.814568 18 C 4.374994 3.946727 5.375513 5.638633 2.559465 19 H 4.643518 4.024995 5.719548 5.652875 3.324379 20 H 5.404887 4.898626 6.290663 6.680393 3.280755 21 C 3.946711 4.375014 5.375487 5.638653 1.514631 22 H 4.025035 4.643672 5.719610 5.653010 2.155770 23 H 4.898592 5.404859 6.290574 6.680390 2.129085 11 12 13 14 15 11 H 0.000000 12 C 2.134909 0.000000 13 H 2.458075 1.087077 0.000000 14 C 3.385364 1.411432 2.167294 0.000000 15 H 4.268870 2.167294 2.490681 1.087077 0.000000 16 C 3.814568 2.401918 3.377783 1.382773 2.145440 17 H 4.890678 3.385365 4.268864 2.134907 2.458064 18 C 3.541362 2.922563 4.009111 2.518494 3.491886 19 H 4.211463 3.844584 4.922930 3.387207 4.289335 20 H 4.223400 3.499817 4.542115 3.005132 3.866823 21 C 2.218838 2.518480 3.491876 2.922540 4.009087 22 H 2.505039 3.387223 4.289349 3.844622 4.922976 23 H 2.585986 3.005046 3.866744 3.499691 4.541971 16 17 18 19 20 16 C 0.000000 17 H 1.088928 0.000000 18 C 1.514630 2.218835 0.000000 19 H 2.155765 2.505063 1.098321 0.000000 20 H 2.129090 2.585946 1.098724 1.746802 0.000000 21 C 2.559464 3.541366 1.557662 2.203806 2.181348 22 H 3.324448 4.211549 2.203802 2.343541 2.897206 23 H 3.280675 4.223319 2.181349 2.897282 2.279754 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098724 1.746806 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755778 0.691688 -0.889952 2 1 0 0.450597 1.346203 -1.694880 3 6 0 0.755776 -0.691713 -0.889927 4 1 0 0.450595 -1.346247 -1.694840 5 6 0 2.587448 0.000016 0.207504 6 8 0 1.797144 -1.144052 -0.083078 7 8 0 1.797122 1.144038 -0.083087 8 1 0 2.855756 0.000023 1.267648 9 1 0 3.494582 0.000031 -0.422648 10 6 0 -1.102769 -1.366379 0.287033 11 1 0 -0.963891 -2.445323 0.238499 12 6 0 -0.813546 -0.705627 1.466787 13 1 0 -0.370200 -1.245184 2.299889 14 6 0 -0.813613 0.705805 1.466709 15 1 0 -0.370326 1.245497 2.299755 16 6 0 -1.102875 1.366405 0.286880 17 1 0 -0.964082 2.445355 0.238233 18 6 0 -2.082755 0.778751 -0.707404 19 1 0 -1.882816 1.171601 -1.713387 20 1 0 -3.087806 1.139818 -0.449145 21 6 0 -2.082752 -0.778911 -0.707261 22 1 0 -1.882917 -1.171940 -1.713194 23 1 0 -3.087773 -1.139936 -0.448825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534338 0.9990842 0.9274549 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|MEA15|02-No v-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.75 5778,-0.691688,-0.889952|H,-0.450597,-1.346203,-1.69488|C,-0.755776,0. 691713,-0.889927|H,-0.450595,1.346247,-1.69484|C,-2.587448,-0.000016,0 .207504|O,-1.797144,1.144052,-0.083078|O,-1.797122,-1.144038,-0.083087 |H,-2.855756,-0.000023,1.267648|H,-3.494582,-0.000031,-0.422648|C,1.10 2769,1.366379,0.287033|H,0.963891,2.445323,0.238499|C,0.813546,0.70562 7,1.466787|H,0.3702,1.245184,2.299889|C,0.813613,-0.705805,1.466709|H, 0.370326,-1.245497,2.299755|C,1.102875,-1.366405,0.28688|H,0.964082,-2 .445355,0.238233|C,2.082755,-0.778751,-0.707404|H,1.882816,-1.171601,- 1.713387|H,3.087806,-1.139818,-0.449145|C,2.082752,0.778911,-0.707261| H,1.882917,1.17194,-1.713194|H,3.087773,1.139936,-0.448825||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.994e-009|RMSF=1.794e-0 06|Dipole=0.0502315,-0.0000216,-0.4264973|Polar=0.,0.,0.,0.,0.,0.|Quad rupole=0.3301175,-1.711195,1.3810775,0.0001795,-2.099653,-0.0000204|PG =C01 [X(C9H12O2)]||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 10 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:19:59 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=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=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\meaendoptb3ylpMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.755778,-0.691688,-0.889952 H,0,-0.450597,-1.346203,-1.69488 C,0,-0.755776,0.691713,-0.889927 H,0,-0.450595,1.346247,-1.69484 C,0,-2.587448,-0.000016,0.207504 O,0,-1.797144,1.144052,-0.083078 O,0,-1.797122,-1.144038,-0.083087 H,0,-2.855756,-0.000023,1.267648 H,0,-3.494582,-0.000031,-0.422648 C,0,1.102769,1.366379,0.287033 H,0,0.963891,2.445323,0.238499 C,0,0.813546,0.705627,1.466787 H,0,0.3702,1.245184,2.299889 C,0,0.813613,-0.705805,1.466709 H,0,0.370326,-1.245497,2.299755 C,0,1.102875,-1.366405,0.28688 H,0,0.964082,-2.445355,0.238233 C,0,2.082755,-0.778751,-0.707404 H,0,1.882816,-1.171601,-1.713387 H,0,3.087806,-1.139818,-0.449145 C,0,2.082752,0.778911,-0.707261 H,0,1.882917,1.17194,-1.713194 H,0,3.087773,1.139936,-0.448825 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,19) 2.34 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,22) 2.3401 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4205 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0936 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4114 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3828 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.2475 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.4624 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 88.5821 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.9507 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 107.0504 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 102.263 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 104.0128 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 127.2468 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 108.9513 calculate D2E/DX2 analytically ! ! A10 A(1,3,10) 107.0506 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 116.4615 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 88.5853 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 102.261 calculate D2E/DX2 analytically ! ! A14 A(3,4,22) 104.0146 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 107.2921 calculate D2E/DX2 analytically ! ! A16 A(6,5,8) 109.561 calculate D2E/DX2 analytically ! ! A17 A(6,5,9) 109.8905 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 109.5613 calculate D2E/DX2 analytically ! ! A19 A(7,5,9) 109.8901 calculate D2E/DX2 analytically ! ! A20 A(8,5,9) 110.5837 calculate D2E/DX2 analytically ! ! A21 A(3,6,5) 105.8365 calculate D2E/DX2 analytically ! ! A22 A(1,7,5) 105.8375 calculate D2E/DX2 analytically ! ! A23 A(3,10,11) 99.4802 calculate D2E/DX2 analytically ! ! A24 A(3,10,12) 97.3166 calculate D2E/DX2 analytically ! ! A25 A(3,10,21) 94.1919 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 119.0004 calculate D2E/DX2 analytically ! ! A27 A(11,10,21) 115.9486 calculate D2E/DX2 analytically ! ! A28 A(12,10,21) 120.6685 calculate D2E/DX2 analytically ! ! A29 A(10,12,13) 120.1311 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 118.5411 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 119.7621 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 119.7621 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 118.5413 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 120.1307 calculate D2E/DX2 analytically ! ! A35 A(1,16,14) 97.3147 calculate D2E/DX2 analytically ! ! A36 A(1,16,17) 99.4818 calculate D2E/DX2 analytically ! ! A37 A(1,16,18) 94.1901 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 119.0002 calculate D2E/DX2 analytically ! ! A39 A(14,16,18) 120.6697 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 115.9484 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 110.1646 calculate D2E/DX2 analytically ! ! A42 A(16,18,20) 108.0583 calculate D2E/DX2 analytically ! ! A43 A(16,18,21) 112.8254 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.3236 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 110.9631 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 109.1841 calculate D2E/DX2 analytically ! ! A47 A(2,19,18) 101.5938 calculate D2E/DX2 analytically ! ! A48 A(10,21,18) 112.8254 calculate D2E/DX2 analytically ! ! A49 A(10,21,22) 110.165 calculate D2E/DX2 analytically ! ! A50 A(10,21,23) 108.0578 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 110.9628 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 109.1842 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.3239 calculate D2E/DX2 analytically ! ! A54 A(4,22,21) 101.59 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,19) 73.3594 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,19) -140.1092 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,19) -37.1058 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,6) 148.5322 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -101.5805 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,4) -148.5337 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,6) -0.0018 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 109.8855 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 101.577 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,6) -109.8911 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,10) -0.0038 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,5) -141.6169 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,5) 10.7278 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,5) 123.7999 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,14) -174.1679 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -53.0367 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 64.1601 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,14) 57.0994 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) 178.2306 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,18) -64.5726 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,14) -57.3745 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) 63.7567 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) -179.0465 calculate D2E/DX2 analytically ! ! D25 D(1,2,19,18) 19.5713 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,22) -73.3683 calculate D2E/DX2 analytically ! ! D27 D(6,3,4,22) 140.1022 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,22) 37.0995 calculate D2E/DX2 analytically ! ! D29 D(1,3,6,5) -10.7247 calculate D2E/DX2 analytically ! ! D30 D(4,3,6,5) 141.6181 calculate D2E/DX2 analytically ! ! D31 D(10,3,6,5) -123.7963 calculate D2E/DX2 analytically ! ! D32 D(1,3,10,11) -178.2243 calculate D2E/DX2 analytically ! ! D33 D(1,3,10,12) -57.0928 calculate D2E/DX2 analytically ! ! D34 D(1,3,10,21) 64.5786 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,11) 53.0425 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,12) 174.174 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,21) -64.1546 calculate D2E/DX2 analytically ! ! D38 D(6,3,10,11) -63.7505 calculate D2E/DX2 analytically ! ! D39 D(6,3,10,12) 57.381 calculate D2E/DX2 analytically ! ! D40 D(6,3,10,21) 179.0524 calculate D2E/DX2 analytically ! ! D41 D(3,4,22,21) -19.5587 calculate D2E/DX2 analytically ! ! D42 D(7,5,6,3) 17.2744 calculate D2E/DX2 analytically ! ! D43 D(8,5,6,3) 136.1401 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,3) -102.169 calculate D2E/DX2 analytically ! ! D45 D(6,5,7,1) -17.2756 calculate D2E/DX2 analytically ! ! D46 D(8,5,7,1) -136.1412 calculate D2E/DX2 analytically ! ! D47 D(9,5,7,1) 102.168 calculate D2E/DX2 analytically ! ! D48 D(3,10,12,13) -99.6763 calculate D2E/DX2 analytically ! ! D49 D(3,10,12,14) 66.0256 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,13) 5.4554 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,14) 171.1573 calculate D2E/DX2 analytically ! ! D52 D(21,10,12,13) 161.0111 calculate D2E/DX2 analytically ! ! D53 D(21,10,12,14) -33.287 calculate D2E/DX2 analytically ! ! D54 D(3,10,21,18) -69.5208 calculate D2E/DX2 analytically ! ! D55 D(3,10,21,22) 55.0947 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,23) 169.6675 calculate D2E/DX2 analytically ! ! D57 D(11,10,21,18) -172.1905 calculate D2E/DX2 analytically ! ! D58 D(11,10,21,22) -47.575 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,23) 66.9978 calculate D2E/DX2 analytically ! ! D60 D(12,10,21,18) 31.5441 calculate D2E/DX2 analytically ! ! D61 D(12,10,21,22) 156.1596 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,23) -89.2676 calculate D2E/DX2 analytically ! ! D63 D(10,12,14,15) -165.7565 calculate D2E/DX2 analytically ! ! D64 D(10,12,14,16) -0.0011 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,16) 165.7549 calculate D2E/DX2 analytically ! ! D67 D(12,14,16,1) -66.024 calculate D2E/DX2 analytically ! ! D68 D(12,14,16,17) -171.1564 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,18) 33.2856 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,1) 99.6774 calculate D2E/DX2 analytically ! ! D71 D(15,14,16,17) -5.455 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,18) -161.013 calculate D2E/DX2 analytically ! ! D73 D(1,16,18,19) -55.0891 calculate D2E/DX2 analytically ! ! D74 D(1,16,18,20) -169.6616 calculate D2E/DX2 analytically ! ! D75 D(1,16,18,21) 69.5265 calculate D2E/DX2 analytically ! ! D76 D(14,16,18,19) -156.1509 calculate D2E/DX2 analytically ! ! D77 D(14,16,18,20) 89.2766 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,21) -31.5353 calculate D2E/DX2 analytically ! ! D79 D(17,16,18,19) 47.5815 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,20) -66.991 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,21) 172.1971 calculate D2E/DX2 analytically ! ! D82 D(16,18,19,2) 35.5088 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,2) 151.8057 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,2) -90.1699 calculate D2E/DX2 analytically ! ! D85 D(16,18,21,10) -0.0058 calculate D2E/DX2 analytically ! ! D86 D(16,18,21,22) -124.1841 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,23) 120.1613 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,10) 124.1723 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) -0.006 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) -115.6606 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,10) -120.1734 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 115.6482 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) -0.0063 calculate D2E/DX2 analytically ! ! D94 D(10,21,22,4) -35.5151 calculate D2E/DX2 analytically ! ! D95 D(18,21,22,4) 90.1637 calculate D2E/DX2 analytically ! ! D96 D(23,21,22,4) -151.8118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755778 -0.691688 -0.889952 2 1 0 -0.450597 -1.346203 -1.694880 3 6 0 -0.755776 0.691713 -0.889927 4 1 0 -0.450595 1.346247 -1.694840 5 6 0 -2.587448 -0.000016 0.207504 6 8 0 -1.797144 1.144052 -0.083078 7 8 0 -1.797122 -1.144038 -0.083087 8 1 0 -2.855756 -0.000023 1.267648 9 1 0 -3.494582 -0.000031 -0.422648 10 6 0 1.102769 1.366379 0.287033 11 1 0 0.963891 2.445323 0.238499 12 6 0 0.813546 0.705627 1.466787 13 1 0 0.370200 1.245184 2.299889 14 6 0 0.813613 -0.705805 1.466709 15 1 0 0.370326 -1.245497 2.299755 16 6 0 1.102875 -1.366405 0.286880 17 1 0 0.964082 -2.445355 0.238233 18 6 0 2.082755 -0.778751 -0.707404 19 1 0 1.882816 -1.171601 -1.713387 20 1 0 3.087806 -1.139818 -0.449145 21 6 0 2.082752 0.778911 -0.707261 22 1 0 1.882917 1.171940 -1.713194 23 1 0 3.087773 1.139936 -0.448825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 C 1.383401 2.212281 0.000000 4 H 2.212275 2.692450 1.081404 0.000000 5 C 2.244512 3.161869 2.244519 3.161879 0.000000 6 O 2.259520 3.257678 1.392862 2.109942 1.420532 7 O 1.392856 2.109947 2.259507 3.257668 1.420509 8 H 3.089263 4.046426 3.089263 4.046428 1.093570 9 H 2.863182 3.563229 2.863201 3.563256 1.104529 10 C 3.012496 3.701220 2.300999 2.518167 3.935869 11 H 3.751200 4.484908 2.702915 2.635629 4.311920 12 C 3.157449 3.975450 2.831442 3.464727 3.694656 13 H 3.897998 4.831891 3.427693 4.079434 3.830963 14 C 2.831438 3.464676 3.157495 3.975491 3.694719 15 H 3.427688 4.079358 3.898071 4.831960 3.831079 16 C 2.301036 2.518145 3.012525 3.701211 3.935963 17 H 2.702974 2.635598 3.751247 4.484900 4.312075 18 C 2.845729 2.777586 3.202005 3.450871 4.822269 19 H 2.805448 2.340010 3.333496 3.432886 5.004567 20 H 3.894646 3.756960 4.280411 4.500284 5.825705 21 C 3.202076 3.450994 2.845736 2.777594 4.822270 22 H 3.333699 3.433172 2.805546 2.340085 5.004670 23 H 4.280458 4.500400 3.894656 3.757016 5.825667 6 7 8 9 10 6 O 0.000000 7 O 2.288090 0.000000 8 H 2.062529 2.062513 0.000000 9 H 2.074977 2.074952 1.806986 0.000000 10 C 2.931878 3.853382 4.300998 4.848336 0.000000 11 H 3.069207 4.539837 4.650652 5.127851 1.088927 12 C 3.067572 3.555131 3.741841 4.756878 1.382774 13 H 3.222753 4.010516 3.608719 4.888692 2.145445 14 C 3.555258 3.067548 3.741928 4.756925 2.401914 15 H 4.010706 3.222741 3.608886 4.888781 3.377783 16 C 3.853488 2.931946 4.301124 4.848404 2.732784 17 H 4.539984 3.069352 4.650861 5.127968 3.814568 18 C 4.374994 3.946727 5.375513 5.638633 2.559465 19 H 4.643518 4.024995 5.719548 5.652875 3.324379 20 H 5.404887 4.898626 6.290663 6.680393 3.280755 21 C 3.946711 4.375014 5.375487 5.638653 1.514631 22 H 4.025035 4.643672 5.719610 5.653010 2.155770 23 H 4.898592 5.404859 6.290574 6.680390 2.129085 11 12 13 14 15 11 H 0.000000 12 C 2.134909 0.000000 13 H 2.458075 1.087077 0.000000 14 C 3.385364 1.411432 2.167294 0.000000 15 H 4.268870 2.167294 2.490681 1.087077 0.000000 16 C 3.814568 2.401918 3.377783 1.382773 2.145440 17 H 4.890678 3.385365 4.268864 2.134907 2.458064 18 C 3.541362 2.922563 4.009111 2.518494 3.491886 19 H 4.211463 3.844584 4.922930 3.387207 4.289335 20 H 4.223400 3.499817 4.542115 3.005132 3.866823 21 C 2.218838 2.518480 3.491876 2.922540 4.009087 22 H 2.505039 3.387223 4.289349 3.844622 4.922976 23 H 2.585986 3.005046 3.866744 3.499691 4.541971 16 17 18 19 20 16 C 0.000000 17 H 1.088928 0.000000 18 C 1.514630 2.218835 0.000000 19 H 2.155765 2.505063 1.098321 0.000000 20 H 2.129090 2.585946 1.098724 1.746802 0.000000 21 C 2.559464 3.541366 1.557662 2.203806 2.181348 22 H 3.324448 4.211549 2.203802 2.343541 2.897206 23 H 3.280675 4.223319 2.181349 2.897282 2.279754 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098724 1.746806 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755778 0.691688 -0.889952 2 1 0 0.450597 1.346203 -1.694880 3 6 0 0.755776 -0.691713 -0.889927 4 1 0 0.450595 -1.346247 -1.694840 5 6 0 2.587448 0.000016 0.207504 6 8 0 1.797144 -1.144052 -0.083078 7 8 0 1.797122 1.144038 -0.083087 8 1 0 2.855756 0.000023 1.267648 9 1 0 3.494582 0.000031 -0.422648 10 6 0 -1.102769 -1.366379 0.287033 11 1 0 -0.963891 -2.445323 0.238499 12 6 0 -0.813546 -0.705627 1.466787 13 1 0 -0.370200 -1.245184 2.299889 14 6 0 -0.813613 0.705805 1.466709 15 1 0 -0.370326 1.245497 2.299755 16 6 0 -1.102875 1.366405 0.286880 17 1 0 -0.964082 2.445355 0.238233 18 6 0 -2.082755 0.778751 -0.707404 19 1 0 -1.882816 1.171601 -1.713387 20 1 0 -3.087806 1.139818 -0.449145 21 6 0 -2.082752 -0.778911 -0.707261 22 1 0 -1.882917 -1.171940 -1.713194 23 1 0 -3.087773 -1.139936 -0.448825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534338 0.9990842 0.9274549 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428213479607 1.307100960495 -1.681765528368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.428213479607 1.307100960495 -1.681765528368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.428213479607 1.307100960495 -1.681765528368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428213479607 1.307100960495 -1.681765528368 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.851504986912 2.543955068877 -3.202859005060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.851504986912 2.543955068877 -3.202859005060 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.428209661551 -1.307148061465 -1.681718285215 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.428209661551 -1.307148061465 -1.681718285215 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.428209661551 -1.307148061465 -1.681718285215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.428209661551 -1.307148061465 -1.681718285215 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.851501132325 -2.544038057611 -3.202783416014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.851501132325 -2.544038057611 -3.202783416014 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.889568126129 0.000030255595 0.392125754524 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 4.889568126129 0.000030255595 0.392125754524 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 4.889568126129 0.000030255595 0.392125754524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.889568126129 0.000030255595 0.392125754524 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.396109972479 -2.161944919749 -0.156994644622 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.396109972479 -2.161944919749 -0.156994644622 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.396109972479 -2.161944919749 -0.156994644622 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.396109972479 -2.161944919749 -0.156994644622 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 3.396068462354 2.161918547646 -0.157011652158 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 3.396068462354 2.161918547646 -0.157011652158 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 3.396068462354 2.161918547646 -0.157011652158 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 3.396068462354 2.161918547646 -0.157011652158 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.396596765391 0.000043476191 2.395507575946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.396596765391 0.000043476191 2.395507575946 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.603802951958 0.000058576173 -0.798688947566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.603802951958 0.000058576173 -0.798688947566 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.083931412920 -2.582081980771 0.542413784146 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.083931412920 -2.582081980771 0.542413784146 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.083931412920 -2.582081980771 0.542413784146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.083931412920 -2.582081980771 0.542413784146 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821490057146 -4.620990657367 0.450697816013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821490057146 -4.620990657367 0.450697816013 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.537379133150 -1.333441667085 2.771825748322 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.537379133150 -1.333441667085 2.771825748322 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.537379133150 -1.333441667085 2.771825748322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.537379133150 -1.333441667085 2.771825748322 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.699576626096 -2.353056642539 4.346160369082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.699576626096 -2.353056642539 4.346160369082 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.537505705414 1.333778268108 2.771678349684 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.537505705414 1.333778268108 2.771678349684 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.537505705414 1.333778268108 2.771678349684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.537505705414 1.333778268108 2.771678349684 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.699814662085 2.353648331847 4.345907145780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.699814662085 2.353648331847 4.345907145780 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -2.084131647630 2.582131359564 0.542124656048 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -2.084131647630 2.582131359564 0.542124656048 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -2.084131647630 2.582131359564 0.542124656048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -2.084131647630 2.582131359564 0.542124656048 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821850858360 4.621051366768 0.450195148861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821850858360 4.621051366768 0.450195148861 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935836507121 1.471626266013 -1.336799802262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.935836507121 1.471626266013 -1.336799802262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.935836507121 1.471626266013 -1.336799802262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935836507121 1.471626266013 -1.336799802262 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.558006542875 2.214005171738 -3.237832166601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.558006542875 2.214005171738 -3.237832166601 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.835107636628 2.153944039682 -0.848761020909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.835107636628 2.153944039682 -0.848761020909 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935830881410 -1.471928321590 -1.336529571425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.935830881410 -1.471928321590 -1.336529571425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.935830881410 -1.471928321590 -1.336529571425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935830881410 -1.471928321590 -1.336529571425 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.558197470613 -2.214645499448 -3.237467449457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.558197470613 -2.214645499448 -3.237467449457 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835045339284 -2.154166670669 -0.848156308547 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835045339284 -2.154166670669 -0.848156308547 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1497934293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\meaendoptb3ylpMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 9.74D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.50D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32934 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00000 -0.00012 0.70227 -0.70213 2 2S 0.00022 0.00019 -0.00037 0.03461 -0.03561 3 2PX 0.00025 0.00008 0.00006 0.00042 -0.00032 4 2PY 0.00012 0.00009 0.00013 0.00028 0.00007 5 2PZ 0.00021 0.00008 0.00003 0.00052 -0.00061 6 3S -0.00194 -0.00079 0.00100 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177 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00165 0.02726 0.00377 0.01179 0.08206 187 2S -0.00051 0.00973 0.00277 0.00736 0.05512 188 23 H 1S -0.00167 0.02754 0.08143 0.00962 0.00595 189 2S -0.00062 0.01033 0.05295 0.00575 0.00401 176 177 178 179 180 176 3S 0.31661 177 3PX 0.00000 0.08895 178 3PY 0.00000 0.00000 0.08740 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02945 0.00216 0.00757 0.05194 -0.00099 187 2S -0.00242 0.00260 0.00718 0.05288 -0.00306 188 23 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 189 2S 0.00684 0.05341 0.00608 0.00314 0.00547 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 187 2S -0.00121 0.00568 0.00002 0.00009 0.00044 188 23 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 189 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17240 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75457 5 2PZ 0.64392 6 3S 0.48907 7 3PX 0.27374 8 3PY 0.17607 9 3PZ 0.24778 10 4XX -0.00674 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 H 1S 0.52886 17 2S 0.31107 18 3 C 1S 1.99220 19 2S 0.70368 20 2PX 0.60644 21 2PY 0.75457 22 2PZ 0.64391 23 3S 0.48907 24 3PX 0.27373 25 3PY 0.17607 26 3PZ 0.24779 27 4XX -0.00674 28 4YY 0.00492 29 4ZZ -0.00147 30 4XY 0.01211 31 4XZ 0.01183 32 4YZ 0.01347 33 4 H 1S 0.52886 34 2S 0.31107 35 5 C 1S 1.99194 36 2S 0.71161 37 2PX 0.67632 38 2PY 0.53364 39 2PZ 0.77482 40 3S 0.44897 41 3PX 0.18880 42 3PY 0.10122 43 3PZ 0.28845 44 4XX 0.00762 45 4YY 0.00402 46 4ZZ 0.01050 47 4XY 0.02513 48 4XZ 0.01633 49 4YZ 0.01270 50 6 O 1S 1.99235 51 2S 0.89849 52 2PX 0.90462 53 2PY 0.96624 54 2PZ 1.04402 55 3S 1.01131 56 3PX 0.48633 57 3PY 0.56109 58 3PZ 0.60066 59 4XX 0.00298 60 4YY -0.00142 61 4ZZ -0.00756 62 4XY 0.00877 63 4XZ 0.00462 64 4YZ 0.00584 65 7 O 1S 1.99235 66 2S 0.89848 67 2PX 0.90462 68 2PY 0.96625 69 2PZ 1.04402 70 3S 1.01130 71 3PX 0.48633 72 3PY 0.56109 73 3PZ 0.60065 74 4XX 0.00299 75 4YY -0.00142 76 4ZZ -0.00756 77 4XY 0.00877 78 4XZ 0.00462 79 4YZ 0.00584 80 8 H 1S 0.54105 81 2S 0.30638 82 9 H 1S 0.54065 83 2S 0.33334 84 10 C 1S 1.99262 85 2S 0.70375 86 2PX 0.60227 87 2PY 0.72574 88 2PZ 0.69716 89 3S 0.58679 90 3PX 0.33969 91 3PY 0.24543 92 3PZ 0.24619 93 4XX -0.01606 94 4YY 0.01166 95 4ZZ -0.00554 96 4XY 0.00345 97 4XZ 0.00783 98 4YZ 0.00693 99 11 H 1S 0.53316 100 2S 0.34211 101 12 C 1S 1.99196 102 2S 0.70788 103 2PX 0.60697 104 2PY 0.74878 105 2PZ 0.72128 106 3S 0.49775 107 3PX 0.40281 108 3PY 0.20002 109 3PZ 0.21534 110 4XX -0.01975 111 4YY 0.00166 112 4ZZ 0.00312 113 4XY 0.00646 114 4XZ 0.00532 115 4YZ 0.01200 116 13 H 1S 0.53326 117 2S 0.34344 118 14 C 1S 1.99196 119 2S 0.70788 120 2PX 0.60696 121 2PY 0.74878 122 2PZ 0.72128 123 3S 0.49775 124 3PX 0.40281 125 3PY 0.20002 126 3PZ 0.21533 127 4XX -0.01975 128 4YY 0.00166 129 4ZZ 0.00312 130 4XY 0.00646 131 4XZ 0.00532 132 4YZ 0.01200 133 15 H 1S 0.53326 134 2S 0.34344 135 16 C 1S 1.99262 136 2S 0.70375 137 2PX 0.60226 138 2PY 0.72573 139 2PZ 0.69718 140 3S 0.58678 141 3PX 0.33971 142 3PY 0.24542 143 3PZ 0.24618 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00535 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33924 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70886 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925836 0.363411 0.511377 -0.045551 -0.062516 -0.040898 2 H 0.363411 0.566952 -0.045552 -0.000242 0.005511 0.002095 3 C 0.511377 -0.045552 4.925839 0.363412 -0.062514 0.232647 4 H -0.045551 -0.000242 0.363412 0.566954 0.005511 -0.034867 5 C -0.062516 0.005511 -0.062514 0.005511 4.653406 0.265666 6 O -0.040898 0.002095 0.232647 -0.034867 0.265666 8.198883 7 O 0.232650 -0.034866 -0.040898 0.002095 0.265673 -0.046018 8 H 0.005087 -0.000316 0.005086 -0.000316 0.370048 -0.034079 9 H 0.005053 0.000721 0.005053 0.000721 0.344923 -0.050472 10 C -0.005099 0.001566 0.108687 -0.025385 0.001062 -0.020449 11 H 0.000944 -0.000045 -0.008926 0.000007 -0.000074 0.000695 12 C -0.027141 0.001155 -0.014280 -0.000241 0.002094 0.001624 13 H 0.000247 0.000012 0.000046 -0.000105 0.000109 0.000455 14 C -0.014278 -0.000242 -0.027138 0.001155 0.002094 0.002494 15 H 0.000046 -0.000105 0.000247 0.000012 0.000109 -0.000013 16 C 0.108685 -0.025385 -0.005099 0.001566 0.001062 -0.000063 17 H -0.008925 0.000007 0.000944 -0.000045 -0.000074 -0.000014 18 C -0.016330 -0.002067 -0.008676 0.000177 0.000003 0.000172 19 H -0.005289 0.007912 0.000464 -0.000511 -0.000011 -0.000004 20 H 0.002106 -0.000275 0.000388 0.000014 0.000000 -0.000001 21 C -0.008677 0.000177 -0.016333 -0.002065 0.000003 0.000367 22 H 0.000464 -0.000510 -0.005288 0.007911 -0.000011 0.000142 23 H 0.000388 0.000014 0.002107 -0.000275 0.000000 -0.000024 7 8 9 10 11 12 1 C 0.232650 0.005087 0.005053 -0.005099 0.000944 -0.027141 2 H -0.034866 -0.000316 0.000721 0.001566 -0.000045 0.001155 3 C -0.040898 0.005086 0.005053 0.108687 -0.008926 -0.014280 4 H 0.002095 -0.000316 0.000721 -0.025385 0.000007 -0.000241 5 C 0.265673 0.370048 0.344923 0.001062 -0.000074 0.002094 6 O -0.046018 -0.034079 -0.050472 -0.020449 0.000695 0.001624 7 O 8.198863 -0.034080 -0.050474 -0.000063 -0.000014 0.002496 8 H -0.034080 0.603068 -0.067644 0.000223 0.000003 -0.000027 9 H -0.050474 -0.067644 0.685958 -0.000104 0.000000 0.000173 10 C -0.000063 0.000223 -0.000104 4.996751 0.361728 0.567552 11 H -0.000014 0.000003 0.000000 0.361728 0.610154 -0.038391 12 C 0.002496 -0.000027 0.000173 0.567552 -0.038391 4.863748 13 H -0.000013 0.000088 0.000002 -0.049076 -0.007911 0.366954 14 C 0.001624 -0.000027 0.000173 -0.040452 0.007059 0.513845 15 H 0.000455 0.000088 0.000002 0.005863 -0.000146 -0.050070 16 C -0.020447 0.000223 -0.000104 -0.023076 0.000197 -0.040452 17 H 0.000694 0.000003 0.000000 0.000197 -0.000003 0.007059 18 C 0.000367 -0.000003 0.000003 -0.035090 0.005215 -0.030118 19 H 0.000142 -0.000001 0.000001 0.001628 -0.000165 0.000899 20 H -0.000024 0.000000 0.000000 0.002206 -0.000109 0.001827 21 C 0.000172 -0.000003 0.000003 0.371237 -0.053190 -0.024796 22 H -0.000004 -0.000001 0.000001 -0.037707 -0.001212 0.003490 23 H -0.000001 0.000000 0.000000 -0.034290 -0.000542 -0.005807 13 14 15 16 17 18 1 C 0.000247 -0.014278 0.000046 0.108685 -0.008925 -0.016330 2 H 0.000012 -0.000242 -0.000105 -0.025385 0.000007 -0.002067 3 C 0.000046 -0.027138 0.000247 -0.005099 0.000944 -0.008676 4 H -0.000105 0.001155 0.000012 0.001566 -0.000045 0.000177 5 C 0.000109 0.002094 0.000109 0.001062 -0.000074 0.000003 6 O 0.000455 0.002494 -0.000013 -0.000063 -0.000014 0.000172 7 O -0.000013 0.001624 0.000455 -0.020447 0.000694 0.000367 8 H 0.000088 -0.000027 0.000088 0.000223 0.000003 -0.000003 9 H 0.000002 0.000173 0.000002 -0.000104 0.000000 0.000003 10 C -0.049076 -0.040452 0.005863 -0.023076 0.000197 -0.035090 11 H -0.007911 0.007059 -0.000146 0.000197 -0.000003 0.005215 12 C 0.366954 0.513845 -0.050070 -0.040452 0.007059 -0.030118 13 H 0.612033 -0.050070 -0.007056 0.005863 -0.000146 -0.000116 14 C -0.050070 4.863730 0.366954 0.567559 -0.038391 -0.024796 15 H -0.007056 0.366954 0.612033 -0.049076 -0.007911 0.005622 16 C 0.005863 0.567559 -0.049076 4.996743 0.361728 0.371242 17 H -0.000146 -0.038391 -0.007911 0.361728 0.610157 -0.053191 18 C -0.000116 -0.024796 0.005622 0.371242 -0.053191 5.075078 19 H 0.000016 0.003489 -0.000185 -0.037710 -0.001211 0.356910 20 H -0.000002 -0.005805 -0.000064 -0.034289 -0.000543 0.368641 21 C 0.005622 -0.030116 -0.000116 -0.035092 0.005215 0.329149 22 H -0.000185 0.000899 0.000016 0.001629 -0.000165 -0.028745 23 H -0.000064 0.001828 -0.000002 0.002205 -0.000109 -0.035154 19 20 21 22 23 1 C -0.005289 0.002106 -0.008677 0.000464 0.000388 2 H 0.007912 -0.000275 0.000177 -0.000510 0.000014 3 C 0.000464 0.000388 -0.016333 -0.005288 0.002107 4 H -0.000511 0.000014 -0.002065 0.007911 -0.000275 5 C -0.000011 0.000000 0.000003 -0.000011 0.000000 6 O -0.000004 -0.000001 0.000367 0.000142 -0.000024 7 O 0.000142 -0.000024 0.000172 -0.000004 -0.000001 8 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 9 H 0.000001 0.000000 0.000003 0.000001 0.000000 10 C 0.001628 0.002206 0.371237 -0.037707 -0.034290 11 H -0.000165 -0.000109 -0.053190 -0.001212 -0.000542 12 C 0.000899 0.001827 -0.024796 0.003490 -0.005807 13 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 14 C 0.003489 -0.005805 -0.030116 0.000899 0.001828 15 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 16 C -0.037710 -0.034289 -0.035092 0.001629 0.002205 17 H -0.001211 -0.000543 0.005215 -0.000165 -0.000109 18 C 0.356910 0.368641 0.329149 -0.028745 -0.035154 19 H 0.625249 -0.043450 -0.028744 -0.011487 0.004711 20 H -0.043450 0.601476 -0.035154 0.004711 -0.010679 21 C -0.028744 -0.035154 5.075078 0.356913 0.368641 22 H -0.011487 0.004711 0.356913 0.625242 -0.043449 23 H 0.004711 -0.010679 0.368641 -0.043449 0.601475 Mulliken charges: 1 1 C 0.078410 2 H 0.160068 3 C 0.078408 4 H 0.160066 5 C 0.207923 6 O -0.478339 7 O -0.478330 8 H 0.152579 9 H 0.126012 10 C -0.147908 11 H 0.124725 12 C -0.101594 13 H 0.123299 14 C -0.101588 15 H 0.123299 16 C -0.147908 17 H 0.124723 18 C -0.278293 19 H 0.127345 20 H 0.149025 21 C -0.278292 22 H 0.127346 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238478 3 C 0.238474 5 C 0.486514 6 O -0.478339 7 O -0.478330 10 C -0.023183 12 C 0.021705 14 C 0.021711 16 C -0.023186 18 C -0.001924 21 C -0.001920 APT charges: 1 1 C 0.311542 2 H 0.010273 3 C 0.311538 4 H 0.010275 5 C 0.812940 6 O -0.647117 7 O -0.647133 8 H -0.052739 9 H -0.128398 10 C 0.096363 11 H -0.023345 12 C -0.068060 13 H 0.007987 14 C -0.068037 15 H 0.007987 16 C 0.096356 17 H -0.023350 18 C 0.094288 19 H -0.045913 20 H -0.051917 21 C 0.094289 22 H -0.045911 23 H -0.051919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321815 3 C 0.321813 5 C 0.631804 6 O -0.647117 7 O -0.647133 10 C 0.073018 12 C -0.060073 14 C -0.060050 16 C 0.073006 18 C -0.003542 21 C -0.003541 Electronic spatial extent (au): = 1485.1369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= 0.0002 XZ= 2.8241 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0002 XZ= 2.8241 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7689 YYY= 0.0002 ZZZ= -0.9043 XYY= -4.0792 XXY= 0.0006 XXZ= 0.4501 XZZ= 11.0207 YZZ= 0.0002 YYZ= -2.8063 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8691 YYYY= -453.5184 ZZZZ= -374.8172 XXXY= 0.0022 XXXZ= 18.8562 YYYX= -0.0005 YYYZ= 0.0002 ZZZX= 10.3969 ZZZY= 0.0008 XXYY= -281.2152 XXZZ= -255.2206 YYZZ= -134.4998 XXYZ= -0.0008 YYXZ= 1.1865 ZZXY= 0.0001 N-N= 6.491497934293D+02 E-N=-2.463407388026D+03 KE= 4.958693064436D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026218 2 O -19.168144 29.026400 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236771 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891299 9 O -10.184983 15.885119 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290465 13 O -1.006406 2.783780 14 O -0.830583 1.393776 15 O -0.761098 1.732923 16 O -0.735993 1.473513 17 O -0.729959 1.511906 18 O -0.641462 1.871424 19 O -0.607849 1.696523 20 O -0.606735 1.505366 21 O -0.585295 1.405904 22 O -0.528809 1.344195 23 O -0.500670 1.235655 24 O -0.494693 0.988536 25 O -0.470843 1.372463 26 O -0.453093 1.129694 27 O -0.451443 1.558050 28 O -0.439884 1.455840 29 O -0.408474 1.373782 30 O -0.397518 1.222884 31 O -0.388483 1.335152 32 O -0.379529 1.738114 33 O -0.362684 1.577375 34 O -0.351211 2.030243 35 O -0.345826 1.372142 36 O -0.328498 2.080087 37 O -0.322521 1.474744 38 O -0.317248 1.376123 39 O -0.274647 1.485737 40 O -0.196483 1.364474 41 O -0.190519 1.731240 42 V -0.004619 1.485936 43 V 0.015431 1.609491 44 V 0.081002 0.915247 45 V 0.109311 1.687713 46 V 0.112677 1.183752 47 V 0.119651 0.934083 48 V 0.130579 1.027795 49 V 0.133835 1.168516 50 V 0.145667 1.769708 51 V 0.154506 1.476247 52 V 0.169648 1.340532 53 V 0.171651 1.165974 54 V 0.175192 1.480662 55 V 0.180016 1.673974 56 V 0.197234 1.280026 57 V 0.202999 1.210214 58 V 0.212510 2.247475 59 V 0.242898 1.377335 60 V 0.243185 1.426385 61 V 0.247893 1.298381 62 V 0.305768 1.659865 63 V 0.317429 1.461585 64 V 0.328669 1.784389 65 V 0.375845 2.420559 66 V 0.435525 1.974871 67 V 0.470781 1.836083 68 V 0.482677 1.849494 69 V 0.487317 1.723717 70 V 0.505738 1.943630 71 V 0.530408 2.088861 72 V 0.534099 2.108993 73 V 0.546823 2.682771 74 V 0.570171 2.010615 75 V 0.573647 2.105127 76 V 0.582501 1.892910 77 V 0.582921 2.333198 78 V 0.605966 2.037521 79 V 0.626449 1.941505 80 V 0.646684 2.544754 81 V 0.651715 2.585758 82 V 0.680285 2.396486 83 V 0.691768 2.207444 84 V 0.725479 2.419984 85 V 0.738150 2.502927 86 V 0.747106 2.102202 87 V 0.763060 2.595440 88 V 0.804860 2.689964 89 V 0.813029 2.493379 90 V 0.824741 2.636245 91 V 0.835676 2.550332 92 V 0.847818 2.543857 93 V 0.849114 2.717489 94 V 0.859119 2.467504 95 V 0.866605 2.758931 96 V 0.882303 2.477149 97 V 0.888055 2.763391 98 V 0.891082 2.716568 99 V 0.897252 2.421041 100 V 0.904016 2.640407 101 V 0.919500 2.645906 102 V 0.950553 2.581702 103 V 0.962275 2.723195 104 V 0.973370 2.502661 105 V 0.985599 2.701801 106 V 1.011355 2.626834 107 V 1.053445 2.444061 108 V 1.076127 2.863395 109 V 1.120432 2.670373 110 V 1.129677 2.448734 111 V 1.140319 2.491324 112 V 1.148114 2.912277 113 V 1.199617 2.731665 114 V 1.202989 2.409980 115 V 1.251521 2.443005 116 V 1.289982 2.614979 117 V 1.314326 3.088023 118 V 1.329336 2.513800 119 V 1.399913 2.550909 120 V 1.415032 2.593790 121 V 1.441401 2.613825 122 V 1.462981 2.614761 123 V 1.486727 2.665702 124 V 1.533140 2.751289 125 V 1.563883 2.815550 126 V 1.584140 2.784669 127 V 1.629004 2.826458 128 V 1.644031 2.794688 129 V 1.679846 2.875065 130 V 1.732425 2.883894 131 V 1.746840 2.873342 132 V 1.759801 3.108729 133 V 1.792168 3.008148 134 V 1.857995 3.081149 135 V 1.870891 3.167646 136 V 1.893817 3.375199 137 V 1.898637 3.266013 138 V 1.944177 3.272832 139 V 1.961285 3.454011 140 V 1.963134 3.439974 141 V 1.988869 3.731212 142 V 2.013171 3.677552 143 V 2.015464 3.676432 144 V 2.023245 3.500506 145 V 2.059266 3.569065 146 V 2.077821 3.498398 147 V 2.098828 3.469764 148 V 2.113566 3.535475 149 V 2.181225 3.674449 150 V 2.183718 3.631535 151 V 2.237849 3.551368 152 V 2.261898 3.625855 153 V 2.278237 3.580970 154 V 2.279636 3.533992 155 V 2.316291 3.724522 156 V 2.318615 3.591502 157 V 2.372403 3.754129 158 V 2.414595 3.847201 159 V 2.448602 3.809404 160 V 2.459896 3.794906 161 V 2.464062 3.874408 162 V 2.482332 3.840160 163 V 2.510899 4.035295 164 V 2.550403 3.953418 165 V 2.590781 4.382835 166 V 2.633655 4.414817 167 V 2.648754 4.252938 168 V 2.674128 4.230542 169 V 2.691905 4.389534 170 V 2.701512 4.314820 171 V 2.754762 4.306834 172 V 2.767585 4.287593 173 V 2.803467 4.638556 174 V 2.888687 4.501859 175 V 2.896754 4.660094 176 V 2.943395 4.756895 177 V 3.132761 4.935395 178 V 3.137585 4.878543 179 V 4.011876 10.923889 180 V 4.124330 10.774074 181 V 4.127737 10.127349 182 V 4.223122 10.317887 183 V 4.288364 10.231846 184 V 4.360769 10.435663 185 V 4.379923 10.329855 186 V 4.448626 10.394574 187 V 4.509003 10.502697 188 V 4.603266 10.567499 189 V 4.870968 11.529722 Total kinetic energy from orbitals= 4.958693064436D+02 Exact polarizability: 113.354 -0.001 96.187 -1.770 0.000 95.221 Approx polarizability: 162.473 -0.002 175.999 -16.889 -0.001 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9477 -6.4022 -4.7065 -4.6283 0.0004 0.0007 Low frequencies --- 0.0010 65.8857 111.1467 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1835116 6.7625341 5.4517686 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 -- -520.9477 65.8754 111.1460 Red. masses -- 7.0575 3.4205 2.2873 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5113 0.3410 1.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 2 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 5 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 6 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 7 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 8 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 9 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 10 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 11 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 12 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 13 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 14 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 15 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 16 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 17 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 19 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 20 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 21 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 22 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 23 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8438 162.6230 167.6585 Red. masses -- 4.4020 2.6031 4.6574 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 2 1 0.00 0.04 0.03 -0.01 0.04 -0.01 0.13 0.02 -0.07 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 5 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 6 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 7 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 8 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 9 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 10 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 11 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 12 6 -0.08 -0.04 0.04 0.03 -0.09 -0.03 0.22 0.00 -0.13 13 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 14 6 0.08 -0.04 -0.04 -0.04 -0.09 0.03 0.22 0.00 -0.13 15 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 16 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 17 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 18 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 19 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 20 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 21 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 22 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 23 1 -0.20 0.18 0.12 -0.09 0.18 0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5605 264.5705 391.1503 Red. masses -- 4.1729 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 2 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 5 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 6 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 7 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 8 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 9 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 10 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 11 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 12 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 13 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 14 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 15 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 16 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 17 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 18 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 20 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 21 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 22 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5297 549.2884 582.5753 Red. masses -- 3.2828 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 2 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 3 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 4 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 5 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 6 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 7 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 8 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 10 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 11 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 13 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 14 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 15 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 16 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 17 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 18 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 19 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 20 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 21 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 22 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 23 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3796 700.9960 744.6209 Red. masses -- 5.4916 1.1696 6.5791 Frc consts -- 1.1547 0.3386 2.1492 IR Inten -- 2.4050 19.8472 1.5319 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 2 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 3 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 4 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 6 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 7 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 8 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 9 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 10 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 11 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 12 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 13 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 14 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 15 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 16 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 17 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 18 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 19 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 20 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 21 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 22 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.2000 817.5893 818.3843 Red. masses -- 1.1467 1.6035 1.5531 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4341 0.9283 26.6326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 2 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 3 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 4 1 0.38 0.18 -0.33 -0.01 0.02 0.05 0.40 0.20 -0.48 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 8 0.00 -0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 7 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 8 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 10 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 11 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 12 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 13 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 14 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 15 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 16 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 17 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 18 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 19 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 20 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 21 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 22 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 23 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 19 20 21 A A A Frequencies -- 837.5986 849.3875 866.8323 Red. masses -- 1.9909 1.6201 3.8470 Frc consts -- 0.8229 0.6886 1.7031 IR Inten -- 0.6362 1.7939 11.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 2 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 3 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 4 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 9 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 10 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 11 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 12 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 13 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 14 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 15 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 16 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 17 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 18 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 19 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 20 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 21 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 22 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 23 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8624 961.4602 961.7346 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1784 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 2 1 -0.05 0.03 0.06 -0.09 0.16 0.12 0.03 0.00 0.01 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 -0.01 -0.01 5 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 7 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 8 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 10 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.01 0.10 0.00 11 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.04 0.11 -0.11 12 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 13 1 0.10 -0.23 -0.24 0.31 0.09 -0.14 -0.53 -0.12 0.32 14 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 -0.12 -0.04 -0.03 15 1 -0.10 -0.23 0.24 0.31 -0.09 -0.14 0.53 -0.12 -0.32 16 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.02 0.10 0.00 17 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.05 0.11 0.11 18 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 19 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 20 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 21 6 0.10 -0.04 0.11 -0.02 -0.03 -0.01 -0.07 -0.04 -0.01 22 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 25 26 27 A A A Frequencies -- 972.1260 1008.1375 1016.8948 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0260 6.3567 2.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 2 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 3 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 4 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 5 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 6 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 7 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 8 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 9 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 10 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 11 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 12 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 13 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 14 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 15 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 16 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 17 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 18 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 19 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 20 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 21 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 22 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 23 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9488 1051.8559 1072.3424 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6108 5.3943 82.5914 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 2 1 0.05 -0.10 -0.04 0.01 0.01 0.03 0.27 0.52 0.16 3 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 4 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 5 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 6 8 -0.01 0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 7 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 8 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 9 1 -0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 -0.11 10 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 11 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 12 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 13 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 14 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 15 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 16 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 17 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 18 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 19 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 20 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 21 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 22 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 23 1 0.04 -0.18 0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2144 1111.3760 1163.9683 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2707 1.2020 IR Inten -- 1.4128 4.7883 9.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 2 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 3 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 4 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 5 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 6 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 7 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 8 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 9 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 10 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 12 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 13 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 14 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 15 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 16 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 17 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 18 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 19 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 20 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 21 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 22 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 23 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6600 1191.3275 1198.8545 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2588 0.0072 235.6898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 2 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 5 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 6 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 7 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 8 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 9 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 10 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 11 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 12 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 13 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 14 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 15 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 16 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 17 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 18 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 20 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 21 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 23 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5825 1233.9267 1290.5954 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3209 4.8125 3.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 3 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 4 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 5 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 10 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 13 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 15 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 16 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 20 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 21 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0134 1324.0186 1370.2920 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8576 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 2 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 4 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 13 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 14 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 15 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 16 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 17 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 18 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 19 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 20 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 21 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 22 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1419 1459.6400 1461.2524 Red. masses -- 1.5824 1.3463 2.8435 Frc consts -- 1.8408 1.6900 3.5773 IR Inten -- 2.7883 5.4394 58.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 2 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 5 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 6 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 7 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 8 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 9 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 10 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 11 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 13 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 14 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 15 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 16 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 17 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 18 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 19 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 20 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 21 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 22 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 23 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5679 1518.1598 1539.0053 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7043 0.8049 9.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 2 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 9 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 10 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 11 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 12 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 13 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 14 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 15 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 16 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 17 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 20 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 21 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9744 1573.4660 1613.1423 Red. masses -- 2.6937 1.2346 3.8024 Frc consts -- 3.9069 1.8010 5.8298 IR Inten -- 18.6374 1.1965 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 2 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 5 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 6 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 9 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 10 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 13 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 14 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 15 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 16 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 17 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 18 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 19 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 20 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 21 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7076 3016.5004 3032.3288 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6984 36.2103 76.5052 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.16 -0.42 20 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4207 3058.2855 3111.4810 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7265 54.7737 40.9675 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 -0.11 -0.20 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 20 1 -0.36 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 21 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 22 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.36 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3504 3163.3269 3182.8084 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0150 2.4050 29.6761 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 0.04 -0.31 -0.02 12 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 13 1 0.13 -0.16 0.24 0.08 -0.11 0.16 0.26 -0.31 0.49 14 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 16 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 17 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6419 3240.2217 3259.6041 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2852 0.3589 8.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 2 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.881401806.395541945.90732 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38784 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.91 189.69 233.98 241.22 (Kelvin) 334.60 380.66 562.78 759.00 790.30 838.19 859.49 1008.58 1071.34 1123.97 1176.33 1177.47 1205.12 1222.08 1247.18 1332.11 1383.33 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.69 1708.78 1714.05 1724.88 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.09 2102.41 2134.52 2184.29 2214.28 2257.40 2263.86 2320.95 4268.43 4340.07 4362.84 4364.41 4400.19 4476.72 4547.03 4551.32 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133002D-72 -72.876142 -167.803518 Total V=0 0.126374D+17 16.101656 37.075433 Vib (Bot) 0.279677D-86 -86.553343 -199.296438 Vib (Bot) 1 0.313251D+01 0.495892 1.141833 Vib (Bot) 2 0.184228D+01 0.265355 0.611002 Vib (Bot) 3 0.154555D+01 0.189082 0.435377 Vib (Bot) 4 0.124214D+01 0.094172 0.216840 Vib (Bot) 5 0.120292D+01 0.080235 0.184748 Vib (Bot) 6 0.845959D+00 -0.072650 -0.167284 Vib (Bot) 7 0.732478D+00 -0.135206 -0.311322 Vib (Bot) 8 0.458604D+00 -0.338562 -0.779568 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191179 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265739D+03 2.424455 5.582513 Vib (V=0) 1 0.367216D+01 0.564921 1.300780 Vib (V=0) 2 0.240892D+01 0.381823 0.879179 Vib (V=0) 3 0.212441D+01 0.327239 0.753495 Vib (V=0) 4 0.183900D+01 0.264582 0.609222 Vib (V=0) 5 0.180269D+01 0.255921 0.589281 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138686D+01 0.142033 0.327043 Vib (V=0) 8 0.117847D+01 0.071318 0.164215 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809622 13.377149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002027 -0.000001365 0.000000008 2 1 -0.000001239 -0.000000050 0.000000602 3 6 0.000001132 0.000003357 0.000001575 4 1 -0.000000114 0.000000040 0.000000568 5 6 -0.000001111 0.000007183 0.000001572 6 8 -0.000005238 -0.000005599 0.000001462 7 8 0.000001174 -0.000005945 0.000000966 8 1 0.000000987 0.000000260 0.000001530 9 1 -0.000000043 0.000001648 0.000002566 10 6 -0.000000642 0.000000191 -0.000002141 11 1 0.000000057 -0.000000368 -0.000000551 12 6 0.000001622 -0.000000132 0.000000072 13 1 0.000001443 0.000000339 0.000000119 14 6 0.000001531 -0.000000070 -0.000000462 15 1 0.000001548 -0.000000169 0.000000305 16 6 -0.000001220 0.000000547 -0.000000968 17 1 -0.000000128 0.000000305 -0.000000845 18 6 0.000000674 0.000000446 -0.000000179 19 1 -0.000001178 0.000000073 -0.000001220 20 1 -0.000000107 0.000000110 -0.000001675 21 6 0.000000277 -0.000000416 -0.000000573 22 1 -0.000001200 -0.000000120 -0.000000966 23 1 -0.000000251 -0.000000265 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007183 RMS 0.000001791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005962 RMS 0.000000740 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R4 D5 D7 D13 1 -0.54417 -0.54415 -0.15999 0.15997 0.14213 D30 D53 D69 D60 D78 1 -0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 82.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R4 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R5 4.42198 0.00000 0.00000 0.00001 0.00001 4.42199 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34826 0.00000 0.00000 0.00007 0.00007 4.34832 R9 4.42212 0.00000 0.00000 -0.00013 -0.00013 4.42199 R10 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R11 2.68437 0.00001 0.00000 0.00002 0.00002 2.68440 R12 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R13 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R21 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R26 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R27 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A2 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A3 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A4 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A5 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A6 1.78483 0.00000 0.00000 0.00001 0.00001 1.78483 A7 1.81537 0.00000 0.00000 0.00004 0.00004 1.81541 A8 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A9 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A10 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A11 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A12 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A13 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A14 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A15 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A16 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A17 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A18 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A19 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A21 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A22 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A23 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A24 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A25 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A28 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A31 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A32 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A33 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A34 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A35 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A36 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73626 A37 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A38 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A39 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A40 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A43 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A46 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A47 1.77315 0.00000 0.00000 -0.00003 -0.00003 1.77312 A48 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A49 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A50 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A51 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A52 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A53 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A54 1.77308 0.00000 0.00000 0.00004 0.00004 1.77312 D1 1.28036 0.00000 0.00000 0.00005 0.00005 1.28041 D2 -2.44537 0.00000 0.00000 0.00004 0.00004 -2.44533 D3 -0.64762 0.00000 0.00000 0.00005 0.00005 -0.64757 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.59238 0.00000 0.00000 0.00002 0.00002 2.59239 D6 -1.77291 0.00000 0.00000 0.00006 0.00006 -1.77285 D7 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 1.91786 0.00000 0.00000 0.00008 0.00008 1.91794 D10 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D11 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D12 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D13 -2.47168 0.00000 0.00000 -0.00006 -0.00006 -2.47174 D14 0.18724 0.00000 0.00000 -0.00007 -0.00007 0.18717 D15 2.16072 0.00000 0.00000 -0.00006 -0.00006 2.16065 D16 -3.03980 0.00000 0.00000 -0.00006 -0.00006 -3.03987 D17 -0.92567 0.00000 0.00000 -0.00005 -0.00005 -0.92572 D18 1.11980 0.00000 0.00000 -0.00005 -0.00005 1.11975 D19 0.99657 0.00000 0.00000 -0.00006 -0.00006 0.99651 D20 3.11071 0.00000 0.00000 -0.00006 -0.00006 3.11066 D21 -1.12700 0.00000 0.00000 -0.00006 -0.00006 -1.12706 D22 -1.00137 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D23 1.11276 0.00000 0.00000 -0.00007 -0.00007 1.11270 D24 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D25 0.34158 0.00000 0.00000 -0.00009 -0.00009 0.34149 D26 -1.28052 0.00000 0.00000 0.00011 0.00011 -1.28041 D27 2.44524 0.00000 0.00000 0.00008 0.00008 2.44533 D28 0.64751 0.00000 0.00000 0.00006 0.00006 0.64757 D29 -0.18718 0.00000 0.00000 0.00001 0.00001 -0.18717 D30 2.47170 0.00000 0.00000 0.00004 0.00004 2.47174 D31 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D32 -3.11060 0.00000 0.00000 -0.00006 -0.00006 -3.11066 D33 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D34 1.12711 0.00000 0.00000 -0.00005 -0.00005 1.12706 D35 0.92577 0.00000 0.00000 -0.00005 -0.00005 0.92572 D36 3.03991 0.00000 0.00000 -0.00004 -0.00004 3.03987 D37 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D38 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D39 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D40 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D41 -0.34136 0.00000 0.00000 -0.00013 -0.00013 -0.34149 D42 0.30150 0.00000 0.00000 -0.00006 -0.00006 0.30144 D43 2.37609 0.00000 0.00000 -0.00006 -0.00006 2.37603 D44 -1.78319 0.00000 0.00000 -0.00006 -0.00006 -1.78325 D45 -0.30152 0.00000 0.00000 0.00008 0.00008 -0.30144 D46 -2.37611 0.00000 0.00000 0.00008 0.00008 -2.37603 D47 1.78317 0.00000 0.00000 0.00008 0.00008 1.78325 D48 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D49 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D50 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D51 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D52 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D53 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D54 -1.21337 0.00000 0.00000 -0.00006 -0.00006 -1.21342 D55 0.96158 0.00000 0.00000 -0.00006 -0.00006 0.96153 D56 2.96126 0.00000 0.00000 -0.00006 -0.00006 2.96120 D57 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D58 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D59 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D60 0.55055 0.00000 0.00000 -0.00007 -0.00007 0.55048 D61 2.72550 0.00000 0.00000 -0.00007 -0.00007 2.72542 D62 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55809 D63 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D64 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D67 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D68 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D69 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D70 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D71 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D72 -2.81021 0.00000 0.00000 0.00002 0.00002 -2.81018 D73 -0.96149 0.00000 0.00000 -0.00004 -0.00004 -0.96153 D74 -2.96115 0.00000 0.00000 -0.00005 -0.00005 -2.96120 D75 1.21347 0.00000 0.00000 -0.00004 -0.00004 1.21342 D76 -2.72535 0.00000 0.00000 -0.00008 -0.00008 -2.72543 D77 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D78 -0.55040 0.00000 0.00000 -0.00008 -0.00008 -0.55048 D79 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D80 -1.16921 0.00000 0.00000 -0.00007 -0.00007 -1.16928 D81 3.00541 0.00000 0.00000 -0.00007 -0.00007 3.00534 D82 0.61975 0.00000 0.00000 0.00005 0.00005 0.61980 D83 2.64951 0.00000 0.00000 0.00005 0.00005 2.64956 D84 -1.57376 0.00000 0.00000 0.00005 0.00005 -1.57371 D85 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D86 -2.16742 0.00000 0.00000 0.00010 0.00010 -2.16732 D87 2.09721 0.00000 0.00000 0.00011 0.00011 2.09732 D88 2.16722 0.00000 0.00000 0.00010 0.00010 2.16732 D89 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D90 -2.01866 0.00000 0.00000 0.00011 0.00011 -2.01855 D91 -2.09742 0.00000 0.00000 0.00010 0.00010 -2.09732 D92 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D93 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D94 -0.61985 0.00000 0.00000 0.00006 0.00006 -0.61980 D95 1.57365 0.00000 0.00000 0.00006 0.00006 1.57371 D96 -2.64962 0.00000 0.00000 0.00005 0.00005 -2.64956 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.165898D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,16) 2.301 -DE/DX = 0.0 ! ! R5 R(2,19) 2.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,10) 2.301 -DE/DX = 0.0 ! ! R9 R(4,22) 2.3401 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4205 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4205 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0936 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4114 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2475 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.4624 -DE/DX = 0.0 ! ! A3 A(2,1,16) 88.5821 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.9507 -DE/DX = 0.0 ! ! A5 A(3,1,16) 107.0504 -DE/DX = 0.0 ! ! A6 A(7,1,16) 102.263 -DE/DX = 0.0 ! ! A7 A(1,2,19) 104.0128 -DE/DX = 0.0 ! ! A8 A(1,3,4) 127.2468 -DE/DX = 0.0 ! ! A9 A(1,3,6) 108.9513 -DE/DX = 0.0 ! ! A10 A(1,3,10) 107.0506 -DE/DX = 0.0 ! ! A11 A(4,3,6) 116.4615 -DE/DX = 0.0 ! ! A12 A(4,3,10) 88.5853 -DE/DX = 0.0 ! ! A13 A(6,3,10) 102.261 -DE/DX = 0.0 ! ! A14 A(3,4,22) 104.0146 -DE/DX = 0.0 ! ! A15 A(6,5,7) 107.2921 -DE/DX = 0.0 ! ! A16 A(6,5,8) 109.561 -DE/DX = 0.0 ! ! A17 A(6,5,9) 109.8905 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.5613 -DE/DX = 0.0 ! ! A19 A(7,5,9) 109.8901 -DE/DX = 0.0 ! ! A20 A(8,5,9) 110.5837 -DE/DX = 0.0 ! ! A21 A(3,6,5) 105.8365 -DE/DX = 0.0 ! ! A22 A(1,7,5) 105.8375 -DE/DX = 0.0 ! ! A23 A(3,10,11) 99.4802 -DE/DX = 0.0 ! ! A24 A(3,10,12) 97.3166 -DE/DX = 0.0 ! ! A25 A(3,10,21) 94.1919 -DE/DX = 0.0 ! ! A26 A(11,10,12) 119.0004 -DE/DX = 0.0 ! ! A27 A(11,10,21) 115.9486 -DE/DX = 0.0 ! ! A28 A(12,10,21) 120.6685 -DE/DX = 0.0 ! ! A29 A(10,12,13) 120.1311 -DE/DX = 0.0 ! ! A30 A(10,12,14) 118.5411 -DE/DX = 0.0 ! ! A31 A(13,12,14) 119.7621 -DE/DX = 0.0 ! ! A32 A(12,14,15) 119.7621 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.5413 -DE/DX = 0.0 ! ! A34 A(15,14,16) 120.1307 -DE/DX = 0.0 ! ! A35 A(1,16,14) 97.3147 -DE/DX = 0.0 ! ! A36 A(1,16,17) 99.4818 -DE/DX = 0.0 ! ! A37 A(1,16,18) 94.1901 -DE/DX = 0.0 ! ! A38 A(14,16,17) 119.0002 -DE/DX = 0.0 ! ! A39 A(14,16,18) 120.6697 -DE/DX = 0.0 ! ! A40 A(17,16,18) 115.9484 -DE/DX = 0.0 ! ! A41 A(16,18,19) 110.1646 -DE/DX = 0.0 ! ! A42 A(16,18,20) 108.0583 -DE/DX = 0.0 ! ! A43 A(16,18,21) 112.8254 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.3236 -DE/DX = 0.0 ! ! A45 A(19,18,21) 110.9631 -DE/DX = 0.0 ! ! A46 A(20,18,21) 109.1841 -DE/DX = 0.0 ! ! A47 A(2,19,18) 101.5938 -DE/DX = 0.0 ! ! A48 A(10,21,18) 112.8254 -DE/DX = 0.0 ! ! A49 A(10,21,22) 110.165 -DE/DX = 0.0 ! ! A50 A(10,21,23) 108.0578 -DE/DX = 0.0 ! ! A51 A(18,21,22) 110.9628 -DE/DX = 0.0 ! ! A52 A(18,21,23) 109.1842 -DE/DX = 0.0 ! ! A53 A(22,21,23) 105.3239 -DE/DX = 0.0 ! ! A54 A(4,22,21) 101.59 -DE/DX = 0.0 ! ! D1 D(3,1,2,19) 73.3594 -DE/DX = 0.0 ! ! D2 D(7,1,2,19) -140.1092 -DE/DX = 0.0 ! ! D3 D(16,1,2,19) -37.1058 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) 148.5322 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -101.5805 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) -148.5337 -DE/DX = 0.0 ! ! D8 D(7,1,3,6) -0.0018 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 109.8855 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 101.577 -DE/DX = 0.0 ! ! D11 D(16,1,3,6) -109.8911 -DE/DX = 0.0 ! ! D12 D(16,1,3,10) -0.0038 -DE/DX = 0.0 ! ! D13 D(2,1,7,5) -141.6169 -DE/DX = 0.0 ! ! D14 D(3,1,7,5) 10.7278 -DE/DX = 0.0 ! ! D15 D(16,1,7,5) 123.7999 -DE/DX = 0.0 ! ! D16 D(2,1,16,14) -174.1679 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -53.0367 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 64.1601 -DE/DX = 0.0 ! ! D19 D(3,1,16,14) 57.0994 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) 178.2306 -DE/DX = 0.0 ! ! D21 D(3,1,16,18) -64.5726 -DE/DX = 0.0 ! ! D22 D(7,1,16,14) -57.3745 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 63.7567 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) -179.0465 -DE/DX = 0.0 ! ! D25 D(1,2,19,18) 19.5713 -DE/DX = 0.0 ! ! D26 D(1,3,4,22) -73.3683 -DE/DX = 0.0 ! ! D27 D(6,3,4,22) 140.1022 -DE/DX = 0.0 ! ! D28 D(10,3,4,22) 37.0995 -DE/DX = 0.0 ! ! D29 D(1,3,6,5) -10.7247 -DE/DX = 0.0 ! ! D30 D(4,3,6,5) 141.6181 -DE/DX = 0.0 ! ! D31 D(10,3,6,5) -123.7963 -DE/DX = 0.0 ! ! D32 D(1,3,10,11) -178.2243 -DE/DX = 0.0 ! ! D33 D(1,3,10,12) -57.0928 -DE/DX = 0.0 ! ! D34 D(1,3,10,21) 64.5786 -DE/DX = 0.0 ! ! D35 D(4,3,10,11) 53.0425 -DE/DX = 0.0 ! ! D36 D(4,3,10,12) 174.174 -DE/DX = 0.0 ! ! D37 D(4,3,10,21) -64.1546 -DE/DX = 0.0 ! ! D38 D(6,3,10,11) -63.7505 -DE/DX = 0.0 ! ! D39 D(6,3,10,12) 57.381 -DE/DX = 0.0 ! ! D40 D(6,3,10,21) 179.0524 -DE/DX = 0.0 ! ! D41 D(3,4,22,21) -19.5587 -DE/DX = 0.0 ! ! D42 D(7,5,6,3) 17.2744 -DE/DX = 0.0 ! ! D43 D(8,5,6,3) 136.1401 -DE/DX = 0.0 ! ! D44 D(9,5,6,3) -102.169 -DE/DX = 0.0 ! ! D45 D(6,5,7,1) -17.2756 -DE/DX = 0.0 ! ! D46 D(8,5,7,1) -136.1412 -DE/DX = 0.0 ! ! D47 D(9,5,7,1) 102.168 -DE/DX = 0.0 ! ! D48 D(3,10,12,13) -99.6763 -DE/DX = 0.0 ! ! D49 D(3,10,12,14) 66.0256 -DE/DX = 0.0 ! ! D50 D(11,10,12,13) 5.4554 -DE/DX = 0.0 ! ! D51 D(11,10,12,14) 171.1573 -DE/DX = 0.0 ! ! D52 D(21,10,12,13) 161.0111 -DE/DX = 0.0 ! ! D53 D(21,10,12,14) -33.287 -DE/DX = 0.0 ! ! D54 D(3,10,21,18) -69.5208 -DE/DX = 0.0 ! ! D55 D(3,10,21,22) 55.0947 -DE/DX = 0.0 ! ! D56 D(3,10,21,23) 169.6675 -DE/DX = 0.0 ! ! D57 D(11,10,21,18) -172.1905 -DE/DX = 0.0 ! ! D58 D(11,10,21,22) -47.575 -DE/DX = 0.0 ! ! D59 D(11,10,21,23) 66.9978 -DE/DX = 0.0 ! ! D60 D(12,10,21,18) 31.5441 -DE/DX = 0.0 ! ! D61 D(12,10,21,22) 156.1596 -DE/DX = 0.0 ! ! D62 D(12,10,21,23) -89.2676 -DE/DX = 0.0 ! ! D63 D(10,12,14,15) -165.7565 -DE/DX = 0.0 ! ! D64 D(10,12,14,16) -0.0011 -DE/DX = 0.0 ! ! D65 D(13,12,14,15) -0.0005 -DE/DX = 0.0 ! ! D66 D(13,12,14,16) 165.7549 -DE/DX = 0.0 ! ! D67 D(12,14,16,1) -66.024 -DE/DX = 0.0 ! ! D68 D(12,14,16,17) -171.1564 -DE/DX = 0.0 ! ! D69 D(12,14,16,18) 33.2856 -DE/DX = 0.0 ! ! D70 D(15,14,16,1) 99.6774 -DE/DX = 0.0 ! ! D71 D(15,14,16,17) -5.455 -DE/DX = 0.0 ! ! D72 D(15,14,16,18) -161.013 -DE/DX = 0.0 ! ! D73 D(1,16,18,19) -55.0891 -DE/DX = 0.0 ! ! D74 D(1,16,18,20) -169.6616 -DE/DX = 0.0 ! ! D75 D(1,16,18,21) 69.5265 -DE/DX = 0.0 ! ! D76 D(14,16,18,19) -156.1509 -DE/DX = 0.0 ! ! D77 D(14,16,18,20) 89.2766 -DE/DX = 0.0 ! ! D78 D(14,16,18,21) -31.5353 -DE/DX = 0.0 ! ! D79 D(17,16,18,19) 47.5815 -DE/DX = 0.0 ! ! D80 D(17,16,18,20) -66.991 -DE/DX = 0.0 ! ! D81 D(17,16,18,21) 172.1971 -DE/DX = 0.0 ! ! D82 D(16,18,19,2) 35.5088 -DE/DX = 0.0 ! ! D83 D(20,18,19,2) 151.8057 -DE/DX = 0.0 ! ! D84 D(21,18,19,2) -90.1699 -DE/DX = 0.0 ! ! D85 D(16,18,21,10) -0.0058 -DE/DX = 0.0 ! ! D86 D(16,18,21,22) -124.1841 -DE/DX = 0.0 ! ! D87 D(16,18,21,23) 120.1613 -DE/DX = 0.0 ! ! D88 D(19,18,21,10) 124.1723 -DE/DX = 0.0 ! ! D89 D(19,18,21,22) -0.006 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) -115.6606 -DE/DX = 0.0 ! ! D91 D(20,18,21,10) -120.1734 -DE/DX = 0.0 ! ! D92 D(20,18,21,22) 115.6482 -DE/DX = 0.0 ! ! D93 D(20,18,21,23) -0.0063 -DE/DX = 0.0 ! ! D94 D(10,21,22,4) -35.5151 -DE/DX = 0.0 ! ! D95 D(18,21,22,4) 90.1637 -DE/DX = 0.0 ! ! 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 9 minutes 41.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:29:40 2017.