Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4640. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\TWOFRAG-EXO \jmol-ts-631.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 -2.40415 -0.00004 0.41863 C -0.75852 0.69466 -0.97092 C -0.75852 -0.69456 -0.97103 H -3.48754 -0.00003 0.24014 H -0.50626 1.34471 -1.79209 H -0.50621 -1.34451 -1.79225 H -2.20008 -0.00013 1.49818 O -1.81588 -1.14792 -0.18578 O -1.81587 1.14792 -0.1856 C 2.1096 0.70398 -0.72665 C 2.10969 -0.70378 -0.72672 C 1.19414 -1.36454 0.07817 C 0.79231 -0.77919 1.41664 C 0.79234 0.77898 1.41675 C 1.19397 1.36453 0.07831 H 2.64923 1.24456 -1.50187 H 2.64939 -1.24422 -1.50198 H 1.08882 -2.44471 -0.01244 H -0.18113 -1.18365 1.71506 H -0.18103 1.18342 1.71543 H 1.08853 2.4447 -0.01216 H 1.50743 -1.14209 2.16795 H 1.50763 1.14174 2.16796 Add virtual bond connecting atoms C12 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H19 and H7 Dist= 4.44D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(7,19) 2.3503 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(13,22) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.787 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7875 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8871 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1112 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9928 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8175 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2779 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4754 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8861 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1133 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9924 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.815 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2785 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4725 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8882 calculate D2E/DX2 analytically ! ! A19 A(1,7,19) 104.4928 calculate D2E/DX2 analytically ! ! A20 A(1,7,20) 104.4972 calculate D2E/DX2 analytically ! ! A21 A(19,7,20) 60.4706 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8832 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.883 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4537 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7791 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2862 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4544 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7791 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2857 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 98.9688 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 93.7181 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 99.6549 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2524 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2216 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.533 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7302 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.4908 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 107.6871 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.665 calculate D2E/DX2 analytically ! ! A40 A(14,13,22) 109.2796 calculate D2E/DX2 analytically ! ! A41 A(19,13,22) 105.6688 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7311 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6644 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 109.2792 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.4931 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 107.684 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.6696 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 98.9718 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 93.7248 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6512 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2496 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2224 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5324 calculate D2E/DX2 analytically ! ! A54 A(7,19,13) 123.5201 calculate D2E/DX2 analytically ! ! A55 A(7,20,14) 123.5127 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,19) 148.6606 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,20) -148.6604 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,19) 27.641 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,20) 90.32 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,19) -90.3191 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,20) -27.6401 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.3811 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4355 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0609 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.3805 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.4357 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0606 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0044 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.6757 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) 101.1758 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.6806 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) -115.148 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) -101.172 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) 115.1479 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.0005 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6587 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.4467 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) -109.4444 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) 56.5236 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) -64.9003 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) 178.4069 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) -71.9754 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) 166.6007 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) 49.908 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) 173.0787 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) 51.6548 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) -65.0379 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.6595 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4515 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) 109.4417 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -56.5215 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) 64.9032 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) -178.4043 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 71.9781 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) -166.5971 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) -49.9046 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) -173.0761 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) -51.6513 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) 65.0412 calculate D2E/DX2 analytically ! ! D46 D(1,7,19,13) 72.6394 calculate D2E/DX2 analytically ! ! D47 D(20,7,19,13) -26.0306 calculate D2E/DX2 analytically ! ! D48 D(1,7,20,14) -72.6251 calculate D2E/DX2 analytically ! ! D49 D(19,7,20,14) 26.0375 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0002 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.1623 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.1618 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) -65.2515 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.432 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6785 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) 100.8376 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.4788 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.5894 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) 65.2471 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.4273 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6764 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) -100.8431 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.4825 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5862 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) -70.0307 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) 54.92 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,22) 169.3497 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.6052 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.556 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,22) -88.0143 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.5812 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.6304 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,22) 66.7993 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.009 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.7687 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,23) -119.6909 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7474 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0123 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,23) 116.5527 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,15) 119.7125 calculate D2E/DX2 analytically ! ! D82 D(22,13,14,20) -116.5278 calculate D2E/DX2 analytically ! ! D83 D(22,13,14,23) 0.0126 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,7) -101.4931 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,7) 24.0725 calculate D2E/DX2 analytically ! ! D86 D(22,13,19,7) 142.7849 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) 70.0233 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.6197 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.5729 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) -54.929 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5721 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.6205 calculate D2E/DX2 analytically ! ! D93 D(23,14,15,2) -169.3591 calculate D2E/DX2 analytically ! ! D94 D(23,14,15,10) 87.9978 calculate D2E/DX2 analytically ! ! D95 D(23,14,15,21) -66.8096 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,7) -24.0887 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,7) 101.4793 calculate D2E/DX2 analytically ! ! D98 D(23,14,20,7) -142.8007 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 -2.404147 -0.000041 0.418633 2 6 0 -0.758516 0.694661 -0.970922 3 6 0 -0.758517 -0.694557 -0.971026 4 1 0 -3.487543 -0.000028 0.240141 5 1 0 -0.506264 1.344708 -1.792092 6 1 0 -0.506210 -1.344513 -1.792251 7 1 0 -2.200084 -0.000126 1.498183 8 8 0 -1.815875 -1.147921 -0.185783 9 8 0 -1.815869 1.147920 -0.185601 10 6 0 2.109604 0.703975 -0.726645 11 6 0 2.109688 -0.703781 -0.726715 12 6 0 1.194138 -1.364535 0.078171 13 6 0 0.792311 -0.779194 1.416639 14 6 0 0.792335 0.778984 1.416749 15 6 0 1.193968 1.364525 0.078306 16 1 0 2.649231 1.244557 -1.501866 17 1 0 2.649389 -1.244222 -1.501982 18 1 0 1.088819 -2.444707 -0.012443 19 1 0 -0.181127 -1.183653 1.715056 20 1 0 -0.181031 1.183420 1.715433 21 1 0 1.088526 2.444697 -0.012158 22 1 0 1.507425 -1.142086 2.167952 23 1 0 1.507628 1.141741 2.167959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263090 0.000000 3 C 2.263096 1.389218 0.000000 4 H 1.098001 3.065429 3.065433 0.000000 5 H 3.208990 1.077271 2.212777 3.850495 0.000000 6 H 3.209015 2.212797 1.077271 3.850533 2.689221 7 H 1.098667 2.942334 2.942336 1.800061 3.937450 8 O 1.424434 2.264853 1.392893 2.072087 3.241683 9 O 1.424424 1.392899 2.264864 2.072085 2.081971 10 C 4.709697 2.878519 3.200271 5.723491 2.896288 11 C 4.709754 3.200292 2.878606 5.723554 3.489203 12 C 3.863342 3.025515 2.315717 4.879165 3.705300 13 C 3.438087 3.205895 2.848364 4.506484 4.061183 14 C 3.438112 2.848372 3.205922 4.506509 3.507572 15 C 3.863197 2.315554 3.025411 4.879010 2.527760 16 H 5.547429 3.492424 3.956602 6.499506 3.170396 17 H 5.547520 3.956654 3.492545 6.499611 4.092049 18 H 4.285211 3.766558 2.719293 5.194549 4.480079 19 H 2.832573 3.328050 2.790633 3.809033 4.335713 20 H 2.832757 2.790856 3.328265 3.809207 3.526262 21 H 4.284984 2.719084 3.766419 5.194299 2.630874 22 H 4.434499 4.284934 3.897173 5.474528 5.091271 23 H 4.434613 3.897161 4.284931 5.474655 4.447354 6 7 8 9 10 6 H 0.000000 7 H 3.937454 0.000000 8 O 2.081973 2.073835 0.000000 9 O 3.241721 2.073827 2.295841 0.000000 10 C 3.489169 4.900921 4.373950 3.987374 0.000000 11 C 2.896347 4.900963 3.987469 4.373968 1.407756 12 C 2.527857 3.924129 3.029319 3.929650 2.400946 13 C 3.507523 3.093222 3.083237 3.617118 2.920397 14 C 4.061175 3.093253 3.617158 3.083240 2.516935 15 C 3.705196 3.924017 3.929540 3.029139 1.386601 16 H 4.091994 5.836556 5.233851 4.656072 1.088299 17 H 3.170508 5.836622 4.656204 5.233902 2.165176 18 H 2.631019 4.367476 3.185741 4.623220 3.386190 19 H 3.526012 2.350310 2.507362 3.423611 3.843500 20 H 4.335901 2.350437 3.423812 2.507566 3.382399 21 H 4.479958 4.367293 4.623050 3.185471 2.140842 22 H 4.447349 3.936786 4.072398 4.672004 3.485578 23 H 5.091195 3.936952 4.672079 4.072458 2.988770 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.516970 1.515119 0.000000 14 C 2.920351 2.558889 1.558178 0.000000 15 C 2.400936 2.729060 2.558905 1.515123 0.000000 16 H 2.165176 3.379523 4.007667 3.490435 2.151540 17 H 1.088298 2.151538 3.490464 4.007618 3.379515 18 H 2.140837 1.089070 2.214526 3.538739 3.811763 19 H 3.382360 2.145569 1.095546 2.211009 3.326116 20 H 3.843567 3.326228 2.211001 1.095546 2.145602 21 H 3.386189 3.811766 3.538740 2.214521 1.089070 22 H 2.988968 2.124810 1.098886 2.183156 3.278410 23 H 3.485336 3.278248 2.183152 1.098887 2.124774 16 17 18 19 20 16 H 0.000000 17 H 2.488779 0.000000 18 H 4.273633 2.468860 0.000000 19 H 4.925009 4.285420 2.487423 0.000000 20 H 4.285456 4.925087 4.214425 2.367073 0.000000 21 H 2.468880 4.273639 4.889404 4.214286 2.487401 22 H 4.524086 3.844857 2.574136 1.748728 2.909233 23 H 3.844664 4.523815 4.218076 2.909377 1.748738 21 22 23 21 H 0.000000 22 H 4.218219 0.000000 23 H 2.574151 2.283827 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 -2.404147 -0.000041 0.418633 2 6 0 -0.758516 0.694661 -0.970922 3 6 0 -0.758517 -0.694557 -0.971026 4 1 0 -3.487543 -0.000029 0.240141 5 1 0 -0.506264 1.344708 -1.792092 6 1 0 -0.506210 -1.344513 -1.792251 7 1 0 -2.200084 -0.000126 1.498183 8 8 0 -1.815875 -1.147921 -0.185783 9 8 0 -1.815869 1.147920 -0.185601 10 6 0 2.109604 0.703975 -0.726645 11 6 0 2.109688 -0.703781 -0.726715 12 6 0 1.194138 -1.364535 0.078171 13 6 0 0.792311 -0.779194 1.416639 14 6 0 0.792335 0.778984 1.416749 15 6 0 1.193968 1.364525 0.078306 16 1 0 2.649231 1.244557 -1.501866 17 1 0 2.649389 -1.244222 -1.501982 18 1 0 1.088820 -2.444707 -0.012443 19 1 0 -0.181127 -1.183653 1.715056 20 1 0 -0.181031 1.183420 1.715433 21 1 0 1.088526 2.444697 -0.012158 22 1 0 1.507425 -1.142086 2.167952 23 1 0 1.507628 1.141741 2.167959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100703 1.0127346 0.9486740 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543179205776 -0.000078330024 0.791101720188 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 -4.543179205776 -0.000078330024 0.791101720188 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 -4.543179205776 -0.000078330024 0.791101720188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543179205776 -0.000078330024 0.791101720188 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433387532648 1.312718745075 -1.834776676394 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 C2 Shell 6 SP 3 bf 17 - 20 -1.433387532648 1.312718745075 -1.834776676394 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 C2 Shell 7 SP 1 bf 21 - 24 -1.433387532648 1.312718745075 -1.834776676394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433387532648 1.312718745075 -1.834776676394 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433388957118 -1.312522813801 -1.834973207911 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 10 SP 3 bf 32 - 35 -1.433388957118 -1.312522813801 -1.834973207911 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 11 SP 1 bf 36 - 39 -1.433388957118 -1.312522813801 -1.834973207911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433388957118 -1.312522813801 -1.834973207911 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.590500939244 -0.000054126419 0.453800723277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.590500939244 -0.000054126419 0.453800723277 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956700553880 2.541129633059 -3.386563084935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956700553880 2.541129633059 -3.386563084935 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.956597608035 -2.540761567728 -3.386863551390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.956597608035 -2.540761567728 -3.386863551390 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.157556021892 -0.000238888403 2.831155566945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.157556021892 -0.000238888403 2.831155566945 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431505849700 -2.169256966425 -0.351078990146 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 O8 Shell 22 SP 3 bf 55 - 58 -3.431505849700 -2.169256966425 -0.351078990146 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 O8 Shell 23 SP 1 bf 59 - 62 -3.431505849700 -2.169256966425 -0.351078990146 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431505849700 -2.169256966425 -0.351078990146 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431495280232 2.169253768227 -0.350735059990 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 O9 Shell 26 SP 3 bf 70 - 73 -3.431495280232 2.169253768227 -0.350735059990 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 O9 Shell 27 SP 1 bf 74 - 77 -3.431495280232 2.169253768227 -0.350735059990 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431495280232 2.169253768227 -0.350735059990 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.986573780484 1.330320614825 -1.373160045831 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 3.986573780484 1.330320614825 -1.373160045831 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 3.986573780484 1.330320614825 -1.373160045831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.986573780484 1.330320614825 -1.373160045831 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986732988944 -1.329952687074 -1.373292326660 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 C11 Shell 34 SP 3 bf 100 - 103 3.986732988944 -1.329952687074 -1.373292326660 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 C11 Shell 35 SP 1 bf 104 - 107 3.986732988944 -1.329952687074 -1.373292326660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986732988944 -1.329952687074 -1.373292326660 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.256594449271 -2.578597094905 0.147721781534 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 38 SP 3 bf 115 - 118 2.256594449271 -2.578597094905 0.147721781534 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 39 SP 1 bf 119 - 122 2.256594449271 -2.578597094905 0.147721781534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.256594449271 -2.578597094905 0.147721781534 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.497251270438 -1.472463045129 2.677059739165 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 C13 Shell 42 SP 3 bf 130 - 133 1.497251270438 -1.472463045129 2.677059739165 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 C13 Shell 43 SP 1 bf 134 - 137 1.497251270438 -1.472463045129 2.677059739165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.497251270438 -1.472463045129 2.677059739165 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497296102023 1.472066641166 2.677267609040 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 46 SP 3 bf 145 - 148 1.497296102023 1.472066641166 2.677267609040 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 47 SP 1 bf 149 - 152 1.497296102023 1.472066641166 2.677267609040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497296102023 1.472066641166 2.677267609040 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.256272281852 2.578578905251 0.147976894562 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 C15 Shell 50 SP 3 bf 160 - 163 2.256272281852 2.578578905251 0.147976894562 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 C15 Shell 51 SP 1 bf 164 - 167 2.256272281852 2.578578905251 0.147976894562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.256272281852 2.578578905251 0.147976894562 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 5.006320843351 2.351872727916 -2.838115428292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 5.006320843351 2.351872727916 -2.838115428292 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.006620253585 -2.351237987308 -2.838334636524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.006620253585 -2.351237987308 -2.838334636524 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 2.057570744436 -4.619826386588 -0.023513862271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 2.057570744436 -4.619826386588 -0.023513862271 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.342279821451 -2.236780113120 3.240986142562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.342279821451 -2.236780113120 3.240986142562 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.342099200487 2.236339593460 3.241698569314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.342099200487 2.236339593460 3.241698569314 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.057015417193 4.619808126349 -0.022975290324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.057015417193 4.619808126349 -0.022975290324 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.848621005765 -2.158229301449 4.096835549242 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 2.848621005765 -2.158229301449 4.096835549242 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.849003855304 2.157578263509 4.096848777325 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 2.849003855304 2.157578263509 4.096848777325 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 650.5327127965 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= 1.05D-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=164757679. 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) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.47D-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= 1.50D-01 2.20D-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= 3.80D-02 5.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-04 4.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-06 2.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.93D-09 8.85D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 380 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86687 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13120 4.00624 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 3 2PX 0.00005 0.00015 0.00077 0.00008 0.00000 4 2PY -0.00040 0.00014 0.00000 0.00000 0.00008 5 2PZ -0.00007 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00094 -0.00270 -0.01350 0.00274 0.00000 7 3PX -0.00014 -0.00040 -0.00060 0.00136 0.00000 8 3PY 0.00107 -0.00037 0.00000 0.00000 0.00025 9 3PZ 0.00019 0.00055 -0.00001 -0.00099 0.00000 10 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00013 0.00037 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00012 0.00004 0.00000 0.00000 -0.00002 14 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ 0.00016 -0.00005 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70292 -0.70148 17 2S -0.00008 0.00030 -0.00038 0.03465 -0.03556 18 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 19 2PY -0.00005 0.00014 0.00014 0.00024 0.00010 20 2PZ -0.00012 0.00017 0.00002 0.00060 -0.00067 21 3S 0.00122 -0.00190 0.00089 -0.00718 0.01898 22 3PX -0.00080 0.00076 -0.00066 -0.00005 -0.00024 23 3PY 0.00023 -0.00060 -0.00057 -0.00047 -0.00480 24 3PZ 0.00076 -0.00060 0.00080 -0.00081 0.00264 25 4XX -0.00008 0.00009 0.00007 -0.00640 0.00610 26 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00589 27 4ZZ -0.00006 0.00003 -0.00003 -0.00635 0.00604 28 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 29 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 30 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70114 0.70326 32 2S 0.00025 0.00019 -0.00038 0.03456 0.03565 33 2PX -0.00025 -0.00008 -0.00006 -0.00041 -0.00036 34 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 35 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 36 3S -0.00214 -0.00073 0.00089 -0.00713 -0.01900 37 3PX 0.00110 0.00010 -0.00066 -0.00005 0.00024 38 3PY 0.00055 0.00033 0.00057 0.00048 -0.00480 39 3PZ -0.00097 0.00001 0.00080 -0.00080 -0.00265 40 4XX 0.00012 0.00002 0.00007 -0.00638 -0.00612 41 4YY 0.00014 -0.00005 -0.00003 -0.00644 -0.00590 42 4ZZ 0.00006 -0.00001 -0.00003 -0.00634 -0.00605 43 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 44 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 45 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 46 4 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 47 2S 0.00004 0.00013 0.00240 0.00015 0.00000 48 5 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 49 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 50 6 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 51 2S -0.00002 0.00012 0.00039 0.00139 0.00070 52 7 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00005 0.00016 0.00276 -0.00005 0.00000 54 8 O 1S 0.89350 0.43258 -0.00007 -0.00003 -0.00014 55 2S 0.02313 0.01127 0.00001 0.00009 -0.00035 56 2PX 0.00024 0.00011 0.00009 -0.00008 -0.00006 57 2PY 0.00080 0.00036 0.00000 0.00004 -0.00003 58 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 59 3S 0.01196 0.00558 0.00114 0.00000 0.00351 60 3PX 0.00037 0.00006 -0.00053 0.00028 0.00045 61 3PY 0.00030 0.00025 -0.00039 -0.00072 0.00031 62 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 63 4XX -0.00741 -0.00356 -0.00010 -0.00015 -0.00038 64 4YY -0.00746 -0.00365 -0.00050 -0.00004 -0.00038 65 4ZZ -0.00741 -0.00357 -0.00002 -0.00008 -0.00034 66 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 67 4XZ 0.00003 0.00004 0.00020 0.00032 0.00037 68 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 69 9 O 1S -0.43257 0.89350 -0.00007 -0.00003 0.00014 70 2S -0.01115 0.02319 0.00001 0.00009 0.00035 71 2PX -0.00011 0.00023 0.00009 -0.00008 0.00006 72 2PY 0.00040 -0.00078 0.00000 -0.00004 -0.00003 73 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 74 3S -0.00592 0.01179 0.00114 0.00001 -0.00352 75 3PX -0.00025 0.00027 -0.00053 0.00028 -0.00045 76 3PY 0.00008 -0.00038 0.00039 0.00072 0.00031 77 3PZ 0.00007 -0.00013 0.00039 -0.00014 -0.00008 78 4XX 0.00360 -0.00739 -0.00010 -0.00015 0.00038 79 4YY 0.00358 -0.00749 -0.00050 -0.00004 0.00038 80 4ZZ 0.00360 -0.00740 -0.00002 -0.00008 0.00034 81 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 82 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 83 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 85 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 86 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 87 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 88 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 89 3S 0.00084 -0.00082 0.00019 0.00040 0.00110 90 3PX -0.00034 0.00031 -0.00024 0.00002 -0.00054 91 3PY -0.00027 -0.00002 -0.00025 0.00017 -0.00035 92 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 93 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 94 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 95 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 96 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 97 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 98 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 99 11 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 100 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 101 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 102 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 103 2PZ -0.00001 -0.00001 0.00001 0.00003 -0.00001 104 3S -0.00116 -0.00012 0.00019 0.00041 -0.00110 105 3PX 0.00046 0.00003 -0.00024 0.00002 0.00054 106 3PY -0.00020 0.00018 0.00025 -0.00017 -0.00035 107 3PZ -0.00028 0.00003 0.00019 -0.00007 -0.00056 108 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 109 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 110 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 111 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 112 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 113 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 114 12 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 115 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 116 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 117 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 119 3S 0.00114 0.00010 -0.00079 0.00148 0.00369 120 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 121 3PY 0.00049 -0.00002 -0.00067 0.00036 0.00137 122 3PZ -0.00006 -0.00023 -0.00037 0.00000 -0.00002 123 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 124 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 125 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 126 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 127 4XZ 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0.68132 131 2PX 0.72499 132 2PY 0.68460 133 2PZ 0.69614 134 3S 0.58935 135 3PX 0.33284 136 3PY 0.27010 137 3PZ 0.28727 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00968 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58934 150 3PX 0.33283 151 3PY 0.27009 152 3PZ 0.28728 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61236 162 2PY 0.72535 163 2PZ 0.68244 164 3S 0.59620 165 3PX 0.32767 166 3PY 0.24311 167 3PZ 0.25795 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53199 181 2S 0.32147 182 20 H 1S 0.53199 183 2S 0.32147 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669057 -0.058176 -0.058175 0.366222 0.005649 0.005649 2 C -0.058176 4.923719 0.490229 0.003982 0.381031 -0.042178 3 C -0.058175 0.490229 4.923711 0.003982 -0.042179 0.381029 4 H 0.366222 0.003982 0.003982 0.618317 0.000081 0.000081 5 H 0.005649 0.381031 -0.042179 0.000081 0.540701 -0.000191 6 H 0.005649 -0.042178 0.381029 0.000081 -0.000191 0.540693 7 H 0.360625 0.004888 0.004887 -0.072755 -0.000394 -0.000394 8 O 0.255654 -0.039177 0.230651 -0.035474 0.002500 -0.036732 9 O 0.255657 0.230645 -0.039175 -0.035475 -0.036733 0.002500 10 C -0.000126 -0.016901 -0.022837 0.000006 -0.004215 0.002106 11 C -0.000126 -0.022831 -0.016887 0.000006 0.002106 -0.004214 12 C 0.000261 -0.006324 0.109644 -0.000074 0.001041 -0.018622 13 C -0.000448 -0.014419 -0.004116 0.000065 0.000286 0.000460 14 C -0.000447 -0.004124 -0.014422 0.000065 0.000461 0.000286 15 C 0.000261 0.109659 -0.006324 -0.000074 -0.018629 0.001041 16 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 17 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 18 H -0.000038 0.001099 -0.008900 0.000000 -0.000034 -0.000379 19 H -0.000292 0.000553 -0.010512 0.000259 -0.000050 0.000522 20 H -0.000291 -0.010504 0.000553 0.000259 0.000522 -0.000050 21 H -0.000038 -0.008903 0.001100 0.000000 -0.000380 -0.000034 22 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 23 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.360625 0.255654 0.255657 -0.000126 -0.000126 0.000261 2 C 0.004888 -0.039177 0.230645 -0.016901 -0.022831 -0.006324 3 C 0.004887 0.230651 -0.039175 -0.022837 -0.016887 0.109644 4 H -0.072755 -0.035474 -0.035475 0.000006 0.000006 -0.000074 5 H -0.000394 0.002500 -0.036733 -0.004215 0.002106 0.001041 6 H -0.000394 -0.036732 0.002500 0.002106 -0.004214 -0.018622 7 H 0.665527 -0.050939 -0.050941 -0.000062 -0.000062 0.000714 8 O -0.050939 8.190557 -0.042485 0.000474 0.000580 -0.010794 9 O -0.050941 -0.042485 8.190569 0.000580 0.000474 -0.000388 10 C -0.000062 0.000474 0.000580 4.906253 0.509923 -0.043943 11 C -0.000062 0.000580 0.000474 0.509923 4.906204 0.553437 12 C 0.000714 -0.010794 -0.000388 -0.043943 0.553437 4.999252 13 C 0.000523 -0.004500 0.000320 -0.031232 -0.023519 0.374479 14 C 0.000522 0.000321 -0.004496 -0.023518 -0.031230 -0.033025 15 C 0.000714 -0.000389 -0.010798 0.553413 -0.043943 -0.022711 16 H 0.000000 0.000001 -0.000014 0.367131 -0.051750 0.006077 17 H 0.000000 -0.000014 0.000001 -0.051752 0.367130 -0.052127 18 H 0.000009 0.000523 -0.000011 0.007379 -0.042416 0.361913 19 H -0.001804 0.013084 0.000124 0.001074 0.003492 -0.033819 20 H -0.001802 0.000124 0.013076 0.003493 0.001073 0.001389 21 H 0.000009 -0.000011 0.000524 -0.042416 0.007379 0.000137 22 H 0.000088 0.000029 -0.000028 0.001687 -0.005861 -0.039432 23 H 0.000088 -0.000028 0.000029 -0.005865 0.001688 0.002383 13 14 15 16 17 18 1 C -0.000448 -0.000447 0.000261 0.000000 0.000000 -0.000038 2 C -0.014419 -0.004124 0.109659 0.000631 -0.000074 0.001099 3 C -0.004116 -0.014422 -0.006324 -0.000074 0.000631 -0.008900 4 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 5 H 0.000286 0.000461 -0.018629 0.000298 0.000020 -0.000034 6 H 0.000460 0.000286 0.001041 0.000020 0.000298 -0.000379 7 H 0.000523 0.000522 0.000714 0.000000 0.000000 0.000009 8 O -0.004500 0.000321 -0.000389 0.000001 -0.000014 0.000523 9 O 0.000320 -0.004496 -0.010798 -0.000014 0.000001 -0.000011 10 C -0.031232 -0.023518 0.553413 0.367131 -0.051752 0.007379 11 C -0.023519 -0.031230 -0.043943 -0.051750 0.367130 -0.042416 12 C 0.374479 -0.033025 -0.022711 0.006077 -0.052127 0.361913 13 C 5.060589 0.333678 -0.033021 -0.000156 0.005698 -0.051200 14 C 0.333678 5.060582 0.374474 0.005698 -0.000156 0.005215 15 C -0.033021 0.374474 4.999278 -0.052128 0.006077 0.000137 16 H -0.000156 0.005698 -0.052128 0.624220 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624220 -0.007995 18 H -0.051200 0.005215 0.000137 -0.000145 -0.007995 0.613634 19 H 0.352744 -0.027674 0.001388 0.000017 -0.000199 -0.000665 20 H -0.027676 0.352749 -0.033813 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051200 0.361914 -0.007995 -0.000145 -0.000004 22 H 0.375819 -0.034061 0.002385 -0.000001 -0.000050 -0.000657 23 H -0.034060 0.375820 -0.039437 -0.000050 -0.000001 -0.000112 19 20 21 22 23 1 C -0.000292 -0.000291 -0.000038 -0.000014 -0.000014 2 C 0.000553 -0.010504 -0.008903 0.000341 0.002064 3 C -0.010512 0.000553 0.001100 0.002064 0.000341 4 H 0.000259 0.000259 0.000000 -0.000002 -0.000002 5 H -0.000050 0.000522 -0.000380 0.000003 -0.000059 6 H 0.000522 -0.000050 -0.000034 -0.000059 0.000003 7 H -0.001804 -0.001802 0.000009 0.000088 0.000088 8 O 0.013084 0.000124 -0.000011 0.000029 -0.000028 9 O 0.000124 0.013076 0.000524 -0.000028 0.000029 10 C 0.001074 0.003493 -0.042416 0.001687 -0.005865 11 C 0.003492 0.001073 0.007379 -0.005861 0.001688 12 C -0.033819 0.001389 0.000137 -0.039432 0.002383 13 C 0.352744 -0.027676 0.005215 0.375819 -0.034060 14 C -0.027674 0.352749 -0.051200 -0.034061 0.375820 15 C 0.001388 -0.033813 0.361914 0.002385 -0.039437 16 H 0.000017 -0.000199 -0.007995 -0.000001 -0.000050 17 H -0.000199 0.000017 -0.000145 -0.000050 -0.000001 18 H -0.000665 -0.000156 -0.000004 -0.000657 -0.000112 19 H 0.605948 -0.012411 -0.000156 -0.042570 0.004405 20 H -0.012411 0.605939 -0.000667 0.004404 -0.042567 21 H -0.000156 -0.000667 0.613633 -0.000112 -0.000656 22 H -0.042570 0.004404 -0.000112 0.602096 -0.012447 23 H 0.004405 -0.042567 -0.000656 -0.012447 0.602094 Mulliken charges: 1 1 C 0.199152 2 C 0.074770 3 C 0.074776 4 H 0.150529 5 H 0.168164 6 H 0.168164 7 H 0.140558 8 O -0.473953 9 O -0.473956 10 C -0.110653 11 C -0.110654 12 C -0.149467 13 C -0.285531 14 C -0.285520 15 C -0.149474 16 H 0.115826 17 H 0.115827 18 H 0.122802 19 H 0.146543 20 H 0.146536 21 H 0.122806 22 H 0.146376 23 H 0.146380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242933 3 C 0.242940 8 O -0.473953 9 O -0.473956 10 C 0.005173 11 C 0.005173 12 C -0.026666 13 C 0.007388 14 C 0.007396 15 C -0.026667 APT charges: 1 1 C -0.600490 2 C -0.405206 3 C -0.405207 4 H 0.656873 5 H 0.522913 6 H 0.522911 7 H 0.335288 8 O -0.299649 9 O -0.299661 10 C -0.405431 11 C -0.405422 12 C -0.691041 13 C -0.855529 14 C -0.855561 15 C -0.691024 16 H 0.579668 17 H 0.579680 18 H 0.476062 19 H 0.329268 20 H 0.329307 21 H 0.476041 22 H 0.553111 23 H 0.553101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.391671 2 C 0.117707 3 C 0.117704 8 O -0.299649 9 O -0.299661 10 C 0.174237 11 C 0.174259 12 C -0.214980 13 C 0.026850 14 C 0.026846 15 C -0.214983 Electronic spatial extent (au): = 1462.8842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= -2.5920 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3327 YYY= 0.0009 ZZZ= -4.5894 XYY= 4.5858 XXY= -0.0008 XXZ= 2.3229 XZZ= -4.2929 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3607 YYYY= -454.0207 ZZZZ= -400.8068 XXXY= 0.0007 XXXZ= -25.2440 YYYX= -0.0013 YYYZ= -0.0005 ZZZX= 1.4212 ZZZY= 0.0014 XXYY= -270.3083 XXZZ= -230.4610 YYZZ= -137.0168 XXYZ= -0.0014 YYXZ= -2.4750 ZZXY= -0.0006 N-N= 6.505327127965D+02 E-N=-2.466033975108D+03 KE= 4.958567473388D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026217 2 O -19.176831 29.026285 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890006 7 O -10.186413 15.884507 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885789 12 O -1.107172 2.296511 13 O -1.013196 2.785730 14 O -0.829083 1.400529 15 O -0.765910 1.721693 16 O -0.733695 1.473751 17 O -0.728677 1.513930 18 O -0.643757 1.895234 19 O -0.614531 1.756572 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532374 1.336097 23 O -0.511538 1.178840 24 O -0.494177 0.996015 25 O -0.470195 1.352494 26 O -0.446714 1.573907 27 O -0.443553 1.142842 28 O -0.441049 1.573918 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389634 1.719186 32 O -0.384146 1.292275 33 O -0.373287 1.574976 34 O -0.355257 2.366826 35 O -0.348816 1.413645 36 O -0.328581 1.796880 37 O -0.319424 1.470112 38 O -0.317078 1.391304 39 O -0.286259 1.368455 40 O -0.198004 1.279515 41 O -0.185596 1.798749 42 V -0.006987 1.479523 43 V 0.010187 1.673711 44 V 0.083785 0.940040 45 V 0.112324 0.984462 46 V 0.119132 1.770323 47 V 0.122473 1.842746 48 V 0.123160 1.000007 49 V 0.135170 1.073436 50 V 0.144245 1.535412 51 V 0.145258 1.041198 52 V 0.163941 1.653334 53 V 0.171443 1.388407 54 V 0.177647 1.367775 55 V 0.192700 1.270979 56 V 0.197771 2.353273 57 V 0.203002 1.219669 58 V 0.228873 1.314600 59 V 0.236119 1.143563 60 V 0.242719 1.412545 61 V 0.249116 1.439814 62 V 0.304389 1.683472 63 V 0.313627 1.479591 64 V 0.326618 1.752220 65 V 0.370136 2.525698 66 V 0.432160 1.929594 67 V 0.473979 1.814287 68 V 0.477975 1.842658 69 V 0.491399 1.616010 70 V 0.508303 2.036344 71 V 0.523168 2.095554 72 V 0.546531 2.522640 73 V 0.547873 1.755778 74 V 0.548669 2.108153 75 V 0.568905 2.371524 76 V 0.579346 2.171888 77 V 0.607435 2.323852 78 V 0.613355 1.950976 79 V 0.618227 1.942456 80 V 0.636306 2.358885 81 V 0.663089 2.521673 82 V 0.678634 2.532031 83 V 0.712831 2.399481 84 V 0.722926 2.418490 85 V 0.740943 2.512539 86 V 0.751899 2.579602 87 V 0.775361 2.174455 88 V 0.795751 2.393723 89 V 0.798774 2.614818 90 V 0.810698 2.533141 91 V 0.828475 2.500803 92 V 0.842093 2.285733 93 V 0.854433 2.766059 94 V 0.864507 2.706418 95 V 0.880608 2.597107 96 V 0.884452 2.489144 97 V 0.885199 2.710935 98 V 0.887090 2.868371 99 V 0.898055 2.577254 100 V 0.913841 2.700579 101 V 0.937169 2.656028 102 V 0.940300 2.589392 103 V 0.951231 2.714959 104 V 1.007935 2.256284 105 V 1.014394 2.336149 106 V 1.022958 2.836229 107 V 1.027240 2.465089 108 V 1.092085 3.076097 109 V 1.099202 2.654212 110 V 1.114146 2.823495 111 V 1.149209 2.615995 112 V 1.151855 2.999947 113 V 1.189448 2.470865 114 V 1.204048 2.548132 115 V 1.251268 2.394742 116 V 1.264394 2.522628 117 V 1.367268 2.620172 118 V 1.370444 2.851773 119 V 1.398332 2.557563 120 V 1.427070 2.655298 121 V 1.432160 2.569733 122 V 1.438590 2.643716 123 V 1.475740 2.604534 124 V 1.492042 2.727376 125 V 1.526424 2.731797 126 V 1.585281 2.729113 127 V 1.639983 2.848146 128 V 1.661088 2.867828 129 V 1.720439 2.847468 130 V 1.723417 2.956310 131 V 1.758455 2.890047 132 V 1.770891 3.084043 133 V 1.794192 3.089685 134 V 1.860012 3.080350 135 V 1.877778 3.223064 136 V 1.885343 3.369068 137 V 1.908417 3.243908 138 V 1.935610 3.247703 139 V 1.958246 3.419458 140 V 1.976517 3.549593 141 V 1.978378 3.698279 142 V 1.981018 3.552766 143 V 2.000539 3.502499 144 V 2.019371 3.666341 145 V 2.041588 3.521363 146 V 2.088897 3.490923 147 V 2.120232 3.689749 148 V 2.140821 3.517863 149 V 2.160220 3.640672 150 V 2.230113 3.505958 151 V 2.254876 3.549632 152 V 2.262026 3.557639 153 V 2.279890 3.600175 154 V 2.291939 3.680079 155 V 2.309602 3.817615 156 V 2.318545 3.601896 157 V 2.371178 3.779166 158 V 2.401511 3.844981 159 V 2.434362 3.875110 160 V 2.448095 3.771420 161 V 2.451440 3.854162 162 V 2.484080 3.927514 163 V 2.522266 3.909296 164 V 2.545383 4.007295 165 V 2.598902 4.362551 166 V 2.627406 4.427874 167 V 2.645179 4.262200 168 V 2.675688 4.223212 169 V 2.692959 4.304459 170 V 2.694418 4.369068 171 V 2.736156 4.291620 172 V 2.765938 4.303071 173 V 2.803889 4.577635 174 V 2.866867 4.485898 175 V 2.879944 4.651907 176 V 2.944567 4.768119 177 V 3.105769 4.916571 178 V 3.131195 4.838743 179 V 4.006238 10.862516 180 V 4.105768 10.794577 181 V 4.127665 10.147711 182 V 4.252019 10.394690 183 V 4.268090 10.250144 184 V 4.362063 10.479348 185 V 4.370175 10.258831 186 V 4.448572 10.340549 187 V 4.489346 10.367741 188 V 4.649655 10.705343 189 V 4.874511 11.552570 Total kinetic energy from orbitals= 4.958567473388D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.010 0.003 180.117 -8.213 0.001 127.239 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 -0.000005756 -0.000001980 0.000002481 2 6 0.000004992 0.000000345 -0.000002639 3 6 -0.000001095 0.000001500 -0.000003487 4 1 0.000000511 -0.000000190 -0.000000168 5 1 0.000001441 0.000000996 0.000000527 6 1 0.000001336 0.000000309 0.000000937 7 1 0.000001519 -0.000000344 -0.000001034 8 8 -0.000000544 -0.000006574 0.000001985 9 8 -0.000000480 0.000005475 -0.000002630 10 6 0.000001769 0.000000776 -0.000000120 11 6 -0.000003461 -0.000002006 0.000005621 12 6 0.000004312 0.000002584 -0.000001310 13 6 -0.000001384 -0.000000110 -0.000001175 14 6 0.000000740 -0.000000243 0.000002070 15 6 -0.000000558 -0.000000719 0.000002175 16 1 -0.000000688 -0.000000042 -0.000000735 17 1 -0.000000530 -0.000000267 -0.000000946 18 1 -0.000001341 0.000000141 -0.000001455 19 1 -0.000000822 -0.000000725 0.000001426 20 1 -0.000000504 0.000001217 -0.000000907 21 1 0.000000184 0.000000194 -0.000001824 22 1 0.000001390 -0.000000553 0.000000097 23 1 -0.000001031 0.000000217 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000002076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005859 RMS 0.000000928 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09284 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41742 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56540 -0.56535 0.16959 -0.16958 -0.14496 D35 D15 D19 R5 D55 1 0.14495 0.11839 -0.11837 0.11435 0.11054 RFO step: Lambda0=2.403857322D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007737 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69177 0.00001 0.00000 0.00002 0.00002 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37576 0.00000 0.00000 0.00013 0.00013 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R11 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 4.44144 0.00000 0.00000 -0.00028 -0.00028 4.44116 R13 4.44168 0.00000 0.00000 -0.00053 -0.00053 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A5 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A12 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A13 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A16 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A17 1.54414 0.00000 0.00000 0.00000 0.00000 1.54413 A18 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A19 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82382 0.00000 0.00000 0.00016 0.00016 1.82398 A21 1.05541 0.00000 0.00000 0.00012 0.00012 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A26 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A27 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A31 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A32 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A33 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A34 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A35 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A38 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87947 A39 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A40 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A43 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A44 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A45 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A46 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A47 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A48 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72734 A49 1.63581 0.00000 0.00000 -0.00002 -0.00002 1.63579 A50 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A51 2.09875 0.00000 0.00000 0.00002 0.00002 2.09878 A52 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A53 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A54 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A55 2.15570 0.00000 0.00000 -0.00002 -0.00002 2.15568 D1 2.59462 0.00000 0.00000 -0.00010 -0.00010 2.59452 D2 -2.59461 0.00000 0.00000 0.00009 0.00009 -2.59452 D3 0.48243 0.00000 0.00000 -0.00011 -0.00011 0.48232 D4 1.57638 0.00000 0.00000 0.00008 0.00008 1.57646 D5 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D6 -0.48241 0.00000 0.00000 0.00009 0.00009 -0.48232 D7 2.24067 0.00000 0.00000 0.00024 0.00024 2.24092 D8 -1.92746 0.00000 0.00000 0.00026 0.00026 -1.92720 D9 0.15814 0.00000 0.00000 0.00025 0.00025 0.15839 D10 -2.24066 0.00000 0.00000 -0.00025 -0.00025 -2.24092 D11 1.92747 0.00000 0.00000 -0.00027 -0.00027 1.92720 D12 -0.15814 0.00000 0.00000 -0.00025 -0.00025 -0.15839 D13 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D15 1.76585 0.00000 0.00000 -0.00007 -0.00007 1.76578 D16 2.50770 0.00000 0.00000 -0.00005 -0.00005 2.50765 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D19 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D20 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 0.09876 0.00000 0.00000 0.00016 0.00016 0.09893 D23 2.69560 0.00000 0.00000 0.00019 0.00019 2.69580 D24 -1.91016 0.00000 0.00000 0.00016 0.00016 -1.91001 D25 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D26 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D27 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D28 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D29 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D30 0.87106 0.00000 0.00000 -0.00003 -0.00003 0.87103 D31 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D32 0.90155 0.00000 0.00000 0.00000 0.00000 0.90154 D33 -1.13513 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D34 -0.09878 0.00000 0.00000 -0.00015 -0.00015 -0.09893 D35 -2.69569 0.00000 0.00000 -0.00011 -0.00011 -2.69580 D36 1.91012 0.00000 0.00000 -0.00011 -0.00011 1.91001 D37 -0.98649 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D38 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13274 D39 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D40 1.25625 0.00000 0.00000 -0.00004 -0.00004 1.25622 D41 -2.90767 0.00000 0.00000 -0.00004 -0.00004 -2.90771 D42 -0.87100 0.00000 0.00000 -0.00002 -0.00002 -0.87102 D43 -3.02075 0.00000 0.00000 -0.00005 -0.00005 -3.02080 D44 -0.90149 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D45 1.13518 0.00000 0.00000 -0.00004 -0.00004 1.13514 D46 1.26780 0.00000 0.00000 -0.00002 -0.00002 1.26777 D47 -0.45432 0.00000 0.00000 -0.00011 -0.00011 -0.45443 D48 -1.26755 0.00000 0.00000 -0.00022 -0.00022 -1.26777 D49 0.45444 0.00000 0.00000 -0.00001 -0.00001 0.45443 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D52 -2.90007 0.00000 0.00000 0.00005 0.00005 -2.90002 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.13885 0.00000 0.00000 0.00002 0.00002 -1.13883 D55 0.60095 0.00000 0.00000 -0.00003 -0.00003 0.60093 D56 -2.99635 0.00000 0.00000 0.00006 0.00006 -2.99630 D57 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D58 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D59 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09754 D60 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D61 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D62 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D63 -1.76004 0.00000 0.00000 0.00011 0.00011 -1.75993 D64 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D65 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D66 -1.22227 0.00000 0.00000 0.00008 0.00008 -1.22219 D67 0.95853 0.00000 0.00000 0.00010 0.00010 0.95864 D68 2.95571 0.00000 0.00000 0.00011 0.00011 2.95582 D69 0.56907 0.00000 0.00000 0.00014 0.00014 0.56921 D70 2.74987 0.00000 0.00000 0.00016 0.00016 2.75003 D71 -1.53614 0.00000 0.00000 0.00016 0.00016 -1.53598 D72 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01200 D73 -0.83131 0.00000 0.00000 0.00013 0.00013 -0.83118 D74 1.16587 0.00000 0.00000 0.00013 0.00013 1.16600 D75 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00000 D76 2.16017 0.00000 0.00000 -0.00018 -0.00018 2.15999 D77 -2.08900 0.00000 0.00000 -0.00018 -0.00018 -2.08918 D78 -2.15980 0.00000 0.00000 -0.00019 -0.00019 -2.15999 D79 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D80 2.03423 0.00000 0.00000 -0.00021 -0.00021 2.03401 D81 2.08938 0.00000 0.00000 -0.00019 -0.00019 2.08919 D82 -2.03379 0.00000 0.00000 -0.00021 -0.00021 -2.03401 D83 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D84 -1.77139 0.00000 0.00000 0.00015 0.00015 -1.77124 D85 0.42014 0.00000 0.00000 0.00017 0.00017 0.42031 D86 2.49207 0.00000 0.00000 0.00017 0.00017 2.49223 D87 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D88 -0.56932 0.00000 0.00000 0.00011 0.00011 -0.56921 D89 3.01196 0.00000 0.00000 0.00004 0.00004 3.01200 D90 -0.95869 0.00000 0.00000 0.00005 0.00005 -0.95864 D91 -2.75015 0.00000 0.00000 0.00011 0.00011 -2.75004 D92 0.83114 0.00000 0.00000 0.00004 0.00004 0.83118 D93 -2.95587 0.00000 0.00000 0.00006 0.00006 -2.95582 D94 1.53585 0.00000 0.00000 0.00012 0.00012 1.53597 D95 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D96 -0.42043 0.00000 0.00000 0.00011 0.00011 -0.42032 D97 1.77115 0.00000 0.00000 0.00009 0.00009 1.77124 D98 -2.49234 0.00000 0.00000 0.00011 0.00011 -2.49224 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.701894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3157 -DE/DX = 0.0 ! ! R12 R(7,19) 2.3503 -DE/DX = 0.0 ! ! R13 R(7,20) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0955 -DE/DX = 0.0 ! ! R23 R(13,22) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.787 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7875 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8871 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1112 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9928 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8175 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2779 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4754 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8861 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1133 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9924 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.815 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2785 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4725 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8882 -DE/DX = 0.0 ! ! A19 A(1,7,19) 104.4928 -DE/DX = 0.0 ! ! A20 A(1,7,20) 104.4972 -DE/DX = 0.0 ! ! A21 A(19,7,20) 60.4706 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8832 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.883 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4537 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7791 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2862 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4544 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7791 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2857 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9688 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.7181 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6549 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2524 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2216 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.533 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7302 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4908 -DE/DX = 0.0 ! ! A38 A(12,13,22) 107.6871 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.665 -DE/DX = 0.0 ! ! A40 A(14,13,22) 109.2796 -DE/DX = 0.0 ! ! A41 A(19,13,22) 105.6688 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7311 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6644 -DE/DX = 0.0 ! ! A44 A(13,14,23) 109.2792 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.4931 -DE/DX = 0.0 ! ! A46 A(15,14,23) 107.684 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6696 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9718 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7248 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6512 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2496 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2224 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5324 -DE/DX = 0.0 ! ! A54 A(7,19,13) 123.5201 -DE/DX = 0.0 ! ! A55 A(7,20,14) 123.5127 -DE/DX = 0.0 ! ! D1 D(4,1,7,19) 148.6606 -DE/DX = 0.0 ! ! D2 D(4,1,7,20) -148.6604 -DE/DX = 0.0 ! ! D3 D(8,1,7,19) 27.641 -DE/DX = 0.0 ! ! D4 D(8,1,7,20) 90.32 -DE/DX = 0.0 ! ! D5 D(9,1,7,19) -90.3191 -DE/DX = 0.0 ! ! D6 D(9,1,7,20) -27.6401 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3811 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4355 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0609 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3805 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4357 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0606 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0044 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6757 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) 101.1758 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.6806 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) -115.148 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) -101.172 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) 115.1479 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0005 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6587 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4467 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) -109.4444 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) 56.5236 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) -64.9003 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) 178.4069 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) -71.9754 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) 166.6007 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) 49.908 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) 173.0787 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) 51.6548 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) -65.0379 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.6595 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4515 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) 109.4417 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -56.5215 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) 64.9032 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) -178.4043 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 71.9781 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) -166.5971 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) -49.9046 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) -173.0761 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) -51.6513 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) 65.0412 -DE/DX = 0.0 ! ! D46 D(1,7,19,13) 72.6394 -DE/DX = 0.0 ! ! D47 D(20,7,19,13) -26.0306 -DE/DX = 0.0 ! ! D48 D(1,7,20,14) -72.6251 -DE/DX = 0.0 ! ! D49 D(19,7,20,14) 26.0375 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0002 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1623 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.1618 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0007 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) -65.2515 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.432 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6785 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) 100.8376 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4788 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5894 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) 65.2471 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.4273 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6764 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) -100.8431 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.4825 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5862 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) -70.0307 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) 54.92 -DE/DX = 0.0 ! ! D68 D(3,12,13,22) 169.3497 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.6052 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.556 -DE/DX = 0.0 ! ! D71 D(11,12,13,22) -88.0143 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.5812 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.6304 -DE/DX = 0.0 ! ! D74 D(18,12,13,22) 66.7993 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.009 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7687 -DE/DX = 0.0 ! ! D77 D(12,13,14,23) -119.6909 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7474 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0123 -DE/DX = 0.0 ! ! D80 D(19,13,14,23) 116.5527 -DE/DX = 0.0 ! ! D81 D(22,13,14,15) 119.7125 -DE/DX = 0.0 ! ! D82 D(22,13,14,20) -116.5278 -DE/DX = 0.0 ! ! D83 D(22,13,14,23) 0.0126 -DE/DX = 0.0 ! ! D84 D(12,13,19,7) -101.4931 -DE/DX = 0.0 ! ! D85 D(14,13,19,7) 24.0725 -DE/DX = 0.0 ! ! D86 D(22,13,19,7) 142.7849 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) 70.0233 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.6197 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.5729 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) -54.929 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5721 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6205 -DE/DX = 0.0 ! ! D93 D(23,14,15,2) -169.3591 -DE/DX = 0.0 ! ! D94 D(23,14,15,10) 87.9978 -DE/DX = 0.0 ! ! D95 D(23,14,15,21) -66.8096 -DE/DX = 0.0 ! ! D96 D(13,14,20,7) -24.0887 -DE/DX = 0.0 ! ! D97 D(15,14,20,7) 101.4793 -DE/DX = 0.0 ! ! D98 D(23,14,20,7) -142.8007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404147 -0.000041 0.418633 2 6 0 -0.758516 0.694661 -0.970922 3 6 0 -0.758517 -0.694557 -0.971026 4 1 0 -3.487543 -0.000028 0.240141 5 1 0 -0.506264 1.344708 -1.792092 6 1 0 -0.506210 -1.344513 -1.792251 7 1 0 -2.200084 -0.000126 1.498183 8 8 0 -1.815875 -1.147921 -0.185783 9 8 0 -1.815869 1.147920 -0.185601 10 6 0 2.109604 0.703975 -0.726645 11 6 0 2.109688 -0.703781 -0.726715 12 6 0 1.194138 -1.364535 0.078171 13 6 0 0.792311 -0.779194 1.416639 14 6 0 0.792335 0.778984 1.416749 15 6 0 1.193968 1.364525 0.078306 16 1 0 2.649231 1.244557 -1.501866 17 1 0 2.649389 -1.244222 -1.501982 18 1 0 1.088819 -2.444707 -0.012443 19 1 0 -0.181127 -1.183653 1.715056 20 1 0 -0.181031 1.183420 1.715433 21 1 0 1.088526 2.444697 -0.012158 22 1 0 1.507425 -1.142086 2.167952 23 1 0 1.507628 1.141741 2.167959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263090 0.000000 3 C 2.263096 1.389218 0.000000 4 H 1.098001 3.065429 3.065433 0.000000 5 H 3.208990 1.077271 2.212777 3.850495 0.000000 6 H 3.209015 2.212797 1.077271 3.850533 2.689221 7 H 1.098667 2.942334 2.942336 1.800061 3.937450 8 O 1.424434 2.264853 1.392893 2.072087 3.241683 9 O 1.424424 1.392899 2.264864 2.072085 2.081971 10 C 4.709697 2.878519 3.200271 5.723491 2.896288 11 C 4.709754 3.200292 2.878606 5.723554 3.489203 12 C 3.863342 3.025515 2.315717 4.879165 3.705300 13 C 3.438087 3.205895 2.848364 4.506484 4.061183 14 C 3.438112 2.848372 3.205922 4.506509 3.507572 15 C 3.863197 2.315554 3.025411 4.879010 2.527760 16 H 5.547429 3.492424 3.956602 6.499506 3.170396 17 H 5.547520 3.956654 3.492545 6.499611 4.092049 18 H 4.285211 3.766558 2.719293 5.194549 4.480079 19 H 2.832573 3.328050 2.790633 3.809033 4.335713 20 H 2.832757 2.790856 3.328265 3.809207 3.526262 21 H 4.284984 2.719084 3.766419 5.194299 2.630874 22 H 4.434499 4.284934 3.897173 5.474528 5.091271 23 H 4.434613 3.897161 4.284931 5.474655 4.447354 6 7 8 9 10 6 H 0.000000 7 H 3.937454 0.000000 8 O 2.081973 2.073835 0.000000 9 O 3.241721 2.073827 2.295841 0.000000 10 C 3.489169 4.900921 4.373950 3.987374 0.000000 11 C 2.896347 4.900963 3.987469 4.373968 1.407756 12 C 2.527857 3.924129 3.029319 3.929650 2.400946 13 C 3.507523 3.093222 3.083237 3.617118 2.920397 14 C 4.061175 3.093253 3.617158 3.083240 2.516935 15 C 3.705196 3.924017 3.929540 3.029139 1.386601 16 H 4.091994 5.836556 5.233851 4.656072 1.088299 17 H 3.170508 5.836622 4.656204 5.233902 2.165176 18 H 2.631019 4.367476 3.185741 4.623220 3.386190 19 H 3.526012 2.350310 2.507362 3.423611 3.843500 20 H 4.335901 2.350437 3.423812 2.507566 3.382399 21 H 4.479958 4.367293 4.623050 3.185471 2.140842 22 H 4.447349 3.936786 4.072398 4.672004 3.485578 23 H 5.091195 3.936952 4.672079 4.072458 2.988770 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.516970 1.515119 0.000000 14 C 2.920351 2.558889 1.558178 0.000000 15 C 2.400936 2.729060 2.558905 1.515123 0.000000 16 H 2.165176 3.379523 4.007667 3.490435 2.151540 17 H 1.088298 2.151538 3.490464 4.007618 3.379515 18 H 2.140837 1.089070 2.214526 3.538739 3.811763 19 H 3.382360 2.145569 1.095546 2.211009 3.326116 20 H 3.843567 3.326228 2.211001 1.095546 2.145602 21 H 3.386189 3.811766 3.538740 2.214521 1.089070 22 H 2.988968 2.124810 1.098886 2.183156 3.278410 23 H 3.485336 3.278248 2.183152 1.098887 2.124774 16 17 18 19 20 16 H 0.000000 17 H 2.488779 0.000000 18 H 4.273633 2.468860 0.000000 19 H 4.925009 4.285420 2.487423 0.000000 20 H 4.285456 4.925087 4.214425 2.367073 0.000000 21 H 2.468880 4.273639 4.889404 4.214286 2.487401 22 H 4.524086 3.844857 2.574136 1.748728 2.909233 23 H 3.844664 4.523815 4.218076 2.909377 1.748738 21 22 23 21 H 0.000000 22 H 4.218219 0.000000 23 H 2.574151 2.283827 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 -2.404147 -0.000041 0.418633 2 6 0 -0.758516 0.694661 -0.970922 3 6 0 -0.758517 -0.694557 -0.971026 4 1 0 -3.487543 -0.000029 0.240141 5 1 0 -0.506264 1.344708 -1.792092 6 1 0 -0.506210 -1.344513 -1.792251 7 1 0 -2.200084 -0.000126 1.498183 8 8 0 -1.815875 -1.147921 -0.185783 9 8 0 -1.815869 1.147920 -0.185601 10 6 0 2.109604 0.703975 -0.726645 11 6 0 2.109688 -0.703781 -0.726715 12 6 0 1.194138 -1.364535 0.078171 13 6 0 0.792311 -0.779194 1.416639 14 6 0 0.792335 0.778984 1.416749 15 6 0 1.193968 1.364525 0.078306 16 1 0 2.649231 1.244557 -1.501866 17 1 0 2.649389 -1.244222 -1.501982 18 1 0 1.088820 -2.444707 -0.012443 19 1 0 -0.181127 -1.183653 1.715056 20 1 0 -0.181031 1.183420 1.715433 21 1 0 1.088526 2.444697 -0.012158 22 1 0 1.507425 -1.142086 2.167952 23 1 0 1.507628 1.141741 2.167959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100703 1.0127346 0.9486740 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C9H12O2|CD2413|21-F eb-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4 04147,-0.000041,0.418633|C,-0.758516,0.694661,-0.970922|C,-0.758517,-0 .694557,-0.971026|H,-3.487543,-0.000028,0.240141|H,-0.506264,1.344708, -1.792092|H,-0.50621,-1.344513,-1.792251|H,-2.200084,-0.000126,1.49818 3|O,-1.815875,-1.147921,-0.185783|O,-1.815869,1.14792,-0.185601|C,2.10 9604,0.703975,-0.726645|C,2.109688,-0.703781,-0.726715|C,1.194138,-1.3 64535,0.078171|C,0.792311,-0.779194,1.416639|C,0.792335,0.778984,1.416 749|C,1.193968,1.364525,0.078306|H,2.649231,1.244557,-1.501866|H,2.649 389,-1.244222,-1.501982|H,1.088819,-2.444707,-0.012443|H,-0.181127,-1. 183653,1.715056|H,-0.181031,1.18342,1.715433|H,1.088526,2.444697,-0.01 2158|H,1.507425,-1.142086,2.167952|H,1.507628,1.141741,2.167959||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.656e-009|RMSF=2.07 6e-006|Dipole=-0.1145629,0.0000101,-0.0985447|Polar=0.,0.,0.,0.,0.,0.| Quadrupole=-1.1815381,-1.3271913,2.5087294,-0.0000244,-1.9271209,-0.00 0301|PG=C01 [X(C9H12O2)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 13 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:21:05 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\TWOFRAG-EXO\jmol-ts-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.404147,-0.000041,0.418633 C,0,-0.758516,0.694661,-0.970922 C,0,-0.758517,-0.694557,-0.971026 H,0,-3.487543,-0.000028,0.240141 H,0,-0.506264,1.344708,-1.792092 H,0,-0.50621,-1.344513,-1.792251 H,0,-2.200084,-0.000126,1.498183 O,0,-1.815875,-1.147921,-0.185783 O,0,-1.815869,1.14792,-0.185601 C,0,2.109604,0.703975,-0.726645 C,0,2.109688,-0.703781,-0.726715 C,0,1.194138,-1.364535,0.078171 C,0,0.792311,-0.779194,1.416639 C,0,0.792335,0.778984,1.416749 C,0,1.193968,1.364525,0.078306 H,0,2.649231,1.244557,-1.501866 H,0,2.649389,-1.244222,-1.501982 H,0,1.088819,-2.444707,-0.012443 H,0,-0.181127,-1.183653,1.715056 H,0,-0.181031,1.18342,1.715433 H,0,1.088526,2.444697,-0.012158 H,0,1.507425,-1.142086,2.167952 H,0,1.507628,1.141741,2.167959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(7,19) 2.3503 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(13,22) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.787 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7875 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8871 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1112 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9928 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8175 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2779 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4754 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8861 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1133 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9924 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.815 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2785 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4725 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8882 calculate D2E/DX2 analytically ! ! A19 A(1,7,19) 104.4928 calculate D2E/DX2 analytically ! ! A20 A(1,7,20) 104.4972 calculate D2E/DX2 analytically ! ! A21 A(19,7,20) 60.4706 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8832 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.883 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4537 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7791 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2862 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4544 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7791 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2857 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 98.9688 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 93.7181 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 99.6549 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2524 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2216 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.533 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7302 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.4908 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 107.6871 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.665 calculate D2E/DX2 analytically ! ! A40 A(14,13,22) 109.2796 calculate D2E/DX2 analytically ! ! A41 A(19,13,22) 105.6688 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7311 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6644 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 109.2792 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.4931 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 107.684 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.6696 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 98.9718 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 93.7248 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6512 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2496 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2224 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5324 calculate D2E/DX2 analytically ! ! A54 A(7,19,13) 123.5201 calculate D2E/DX2 analytically ! ! A55 A(7,20,14) 123.5127 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,19) 148.6606 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,20) -148.6604 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,19) 27.641 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,20) 90.32 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,19) -90.3191 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,20) -27.6401 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.3811 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4355 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0609 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.3805 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.4357 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0606 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0044 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.6757 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) 101.1758 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.6806 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) -115.148 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) -101.172 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) 115.1479 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.0005 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6587 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.4467 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) -109.4444 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) 56.5236 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) -64.9003 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) 178.4069 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) -71.9754 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) 166.6007 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) 49.908 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) 173.0787 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) 51.6548 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) -65.0379 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.6595 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4515 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) 109.4417 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -56.5215 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) 64.9032 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) -178.4043 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 71.9781 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) -166.5971 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) -49.9046 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) -173.0761 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) -51.6513 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) 65.0412 calculate D2E/DX2 analytically ! ! D46 D(1,7,19,13) 72.6394 calculate D2E/DX2 analytically ! ! D47 D(20,7,19,13) -26.0306 calculate D2E/DX2 analytically ! ! D48 D(1,7,20,14) -72.6251 calculate D2E/DX2 analytically ! ! D49 D(19,7,20,14) 26.0375 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0002 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.1623 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.1618 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) -65.2515 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.432 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6785 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) 100.8376 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.4788 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.5894 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) 65.2471 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.4273 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6764 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) -100.8431 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.4825 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5862 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) -70.0307 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) 54.92 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,22) 169.3497 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.6052 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.556 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,22) -88.0143 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.5812 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.6304 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,22) 66.7993 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.009 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.7687 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,23) -119.6909 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7474 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0123 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,23) 116.5527 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,15) 119.7125 calculate D2E/DX2 analytically ! ! D82 D(22,13,14,20) -116.5278 calculate D2E/DX2 analytically ! ! D83 D(22,13,14,23) 0.0126 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,7) -101.4931 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,7) 24.0725 calculate D2E/DX2 analytically ! ! D86 D(22,13,19,7) 142.7849 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) 70.0233 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.6197 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.5729 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) -54.929 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5721 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.6205 calculate D2E/DX2 analytically ! ! D93 D(23,14,15,2) -169.3591 calculate D2E/DX2 analytically ! ! D94 D(23,14,15,10) 87.9978 calculate D2E/DX2 analytically ! ! D95 D(23,14,15,21) -66.8096 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,7) -24.0887 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,7) 101.4793 calculate D2E/DX2 analytically ! ! D98 D(23,14,20,7) -142.8007 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 -2.404147 -0.000041 0.418633 2 6 0 -0.758516 0.694661 -0.970922 3 6 0 -0.758517 -0.694557 -0.971026 4 1 0 -3.487543 -0.000028 0.240141 5 1 0 -0.506264 1.344708 -1.792092 6 1 0 -0.506210 -1.344513 -1.792251 7 1 0 -2.200084 -0.000126 1.498183 8 8 0 -1.815875 -1.147921 -0.185783 9 8 0 -1.815869 1.147920 -0.185601 10 6 0 2.109604 0.703975 -0.726645 11 6 0 2.109688 -0.703781 -0.726715 12 6 0 1.194138 -1.364535 0.078171 13 6 0 0.792311 -0.779194 1.416639 14 6 0 0.792335 0.778984 1.416749 15 6 0 1.193968 1.364525 0.078306 16 1 0 2.649231 1.244557 -1.501866 17 1 0 2.649389 -1.244222 -1.501982 18 1 0 1.088819 -2.444707 -0.012443 19 1 0 -0.181127 -1.183653 1.715056 20 1 0 -0.181031 1.183420 1.715433 21 1 0 1.088526 2.444697 -0.012158 22 1 0 1.507425 -1.142086 2.167952 23 1 0 1.507628 1.141741 2.167959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263090 0.000000 3 C 2.263096 1.389218 0.000000 4 H 1.098001 3.065429 3.065433 0.000000 5 H 3.208990 1.077271 2.212777 3.850495 0.000000 6 H 3.209015 2.212797 1.077271 3.850533 2.689221 7 H 1.098667 2.942334 2.942336 1.800061 3.937450 8 O 1.424434 2.264853 1.392893 2.072087 3.241683 9 O 1.424424 1.392899 2.264864 2.072085 2.081971 10 C 4.709697 2.878519 3.200271 5.723491 2.896288 11 C 4.709754 3.200292 2.878606 5.723554 3.489203 12 C 3.863342 3.025515 2.315717 4.879165 3.705300 13 C 3.438087 3.205895 2.848364 4.506484 4.061183 14 C 3.438112 2.848372 3.205922 4.506509 3.507572 15 C 3.863197 2.315554 3.025411 4.879010 2.527760 16 H 5.547429 3.492424 3.956602 6.499506 3.170396 17 H 5.547520 3.956654 3.492545 6.499611 4.092049 18 H 4.285211 3.766558 2.719293 5.194549 4.480079 19 H 2.832573 3.328050 2.790633 3.809033 4.335713 20 H 2.832757 2.790856 3.328265 3.809207 3.526262 21 H 4.284984 2.719084 3.766419 5.194299 2.630874 22 H 4.434499 4.284934 3.897173 5.474528 5.091271 23 H 4.434613 3.897161 4.284931 5.474655 4.447354 6 7 8 9 10 6 H 0.000000 7 H 3.937454 0.000000 8 O 2.081973 2.073835 0.000000 9 O 3.241721 2.073827 2.295841 0.000000 10 C 3.489169 4.900921 4.373950 3.987374 0.000000 11 C 2.896347 4.900963 3.987469 4.373968 1.407756 12 C 2.527857 3.924129 3.029319 3.929650 2.400946 13 C 3.507523 3.093222 3.083237 3.617118 2.920397 14 C 4.061175 3.093253 3.617158 3.083240 2.516935 15 C 3.705196 3.924017 3.929540 3.029139 1.386601 16 H 4.091994 5.836556 5.233851 4.656072 1.088299 17 H 3.170508 5.836622 4.656204 5.233902 2.165176 18 H 2.631019 4.367476 3.185741 4.623220 3.386190 19 H 3.526012 2.350310 2.507362 3.423611 3.843500 20 H 4.335901 2.350437 3.423812 2.507566 3.382399 21 H 4.479958 4.367293 4.623050 3.185471 2.140842 22 H 4.447349 3.936786 4.072398 4.672004 3.485578 23 H 5.091195 3.936952 4.672079 4.072458 2.988770 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.516970 1.515119 0.000000 14 C 2.920351 2.558889 1.558178 0.000000 15 C 2.400936 2.729060 2.558905 1.515123 0.000000 16 H 2.165176 3.379523 4.007667 3.490435 2.151540 17 H 1.088298 2.151538 3.490464 4.007618 3.379515 18 H 2.140837 1.089070 2.214526 3.538739 3.811763 19 H 3.382360 2.145569 1.095546 2.211009 3.326116 20 H 3.843567 3.326228 2.211001 1.095546 2.145602 21 H 3.386189 3.811766 3.538740 2.214521 1.089070 22 H 2.988968 2.124810 1.098886 2.183156 3.278410 23 H 3.485336 3.278248 2.183152 1.098887 2.124774 16 17 18 19 20 16 H 0.000000 17 H 2.488779 0.000000 18 H 4.273633 2.468860 0.000000 19 H 4.925009 4.285420 2.487423 0.000000 20 H 4.285456 4.925087 4.214425 2.367073 0.000000 21 H 2.468880 4.273639 4.889404 4.214286 2.487401 22 H 4.524086 3.844857 2.574136 1.748728 2.909233 23 H 3.844664 4.523815 4.218076 2.909377 1.748738 21 22 23 21 H 0.000000 22 H 4.218219 0.000000 23 H 2.574151 2.283827 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 -2.404147 -0.000041 0.418633 2 6 0 -0.758516 0.694661 -0.970922 3 6 0 -0.758517 -0.694557 -0.971026 4 1 0 -3.487543 -0.000029 0.240141 5 1 0 -0.506264 1.344708 -1.792092 6 1 0 -0.506210 -1.344513 -1.792251 7 1 0 -2.200084 -0.000126 1.498183 8 8 0 -1.815875 -1.147921 -0.185783 9 8 0 -1.815869 1.147920 -0.185601 10 6 0 2.109604 0.703975 -0.726645 11 6 0 2.109688 -0.703781 -0.726715 12 6 0 1.194138 -1.364535 0.078171 13 6 0 0.792311 -0.779194 1.416639 14 6 0 0.792335 0.778984 1.416749 15 6 0 1.193968 1.364525 0.078306 16 1 0 2.649231 1.244557 -1.501866 17 1 0 2.649389 -1.244222 -1.501982 18 1 0 1.088820 -2.444707 -0.012443 19 1 0 -0.181127 -1.183653 1.715056 20 1 0 -0.181031 1.183420 1.715433 21 1 0 1.088526 2.444697 -0.012158 22 1 0 1.507425 -1.142086 2.167952 23 1 0 1.507628 1.141741 2.167959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100703 1.0127346 0.9486740 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543179205776 -0.000078330024 0.791101720188 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 -4.543179205776 -0.000078330024 0.791101720188 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 -4.543179205776 -0.000078330024 0.791101720188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543179205776 -0.000078330024 0.791101720188 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433387532648 1.312718745075 -1.834776676394 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 C2 Shell 6 SP 3 bf 17 - 20 -1.433387532648 1.312718745075 -1.834776676394 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 C2 Shell 7 SP 1 bf 21 - 24 -1.433387532648 1.312718745075 -1.834776676394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433387532648 1.312718745075 -1.834776676394 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433388957118 -1.312522813801 -1.834973207911 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 10 SP 3 bf 32 - 35 -1.433388957118 -1.312522813801 -1.834973207911 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 11 SP 1 bf 36 - 39 -1.433388957118 -1.312522813801 -1.834973207911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433388957118 -1.312522813801 -1.834973207911 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.590500939244 -0.000054126419 0.453800723277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.590500939244 -0.000054126419 0.453800723277 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956700553880 2.541129633059 -3.386563084935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956700553880 2.541129633059 -3.386563084935 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.956597608035 -2.540761567728 -3.386863551390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.956597608035 -2.540761567728 -3.386863551390 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.157556021892 -0.000238888403 2.831155566945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.157556021892 -0.000238888403 2.831155566945 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431505849700 -2.169256966425 -0.351078990146 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 O8 Shell 22 SP 3 bf 55 - 58 -3.431505849700 -2.169256966425 -0.351078990146 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 O8 Shell 23 SP 1 bf 59 - 62 -3.431505849700 -2.169256966425 -0.351078990146 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431505849700 -2.169256966425 -0.351078990146 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431495280232 2.169253768227 -0.350735059990 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 O9 Shell 26 SP 3 bf 70 - 73 -3.431495280232 2.169253768227 -0.350735059990 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 O9 Shell 27 SP 1 bf 74 - 77 -3.431495280232 2.169253768227 -0.350735059990 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431495280232 2.169253768227 -0.350735059990 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.986573780484 1.330320614825 -1.373160045831 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 3.986573780484 1.330320614825 -1.373160045831 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 3.986573780484 1.330320614825 -1.373160045831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.986573780484 1.330320614825 -1.373160045831 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986732988944 -1.329952687074 -1.373292326660 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 C11 Shell 34 SP 3 bf 100 - 103 3.986732988944 -1.329952687074 -1.373292326660 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 C11 Shell 35 SP 1 bf 104 - 107 3.986732988944 -1.329952687074 -1.373292326660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986732988944 -1.329952687074 -1.373292326660 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.256594449271 -2.578597094905 0.147721781534 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 38 SP 3 bf 115 - 118 2.256594449271 -2.578597094905 0.147721781534 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 39 SP 1 bf 119 - 122 2.256594449271 -2.578597094905 0.147721781534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.256594449271 -2.578597094905 0.147721781534 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.497251270438 -1.472463045129 2.677059739165 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 C13 Shell 42 SP 3 bf 130 - 133 1.497251270438 -1.472463045129 2.677059739165 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 C13 Shell 43 SP 1 bf 134 - 137 1.497251270438 -1.472463045129 2.677059739165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.497251270438 -1.472463045129 2.677059739165 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497296102023 1.472066641166 2.677267609040 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 46 SP 3 bf 145 - 148 1.497296102023 1.472066641166 2.677267609040 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 47 SP 1 bf 149 - 152 1.497296102023 1.472066641166 2.677267609040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497296102023 1.472066641166 2.677267609040 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.256272281852 2.578578905251 0.147976894562 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 C15 Shell 50 SP 3 bf 160 - 163 2.256272281852 2.578578905251 0.147976894562 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 C15 Shell 51 SP 1 bf 164 - 167 2.256272281852 2.578578905251 0.147976894562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.256272281852 2.578578905251 0.147976894562 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 5.006320843351 2.351872727916 -2.838115428292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 5.006320843351 2.351872727916 -2.838115428292 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.006620253585 -2.351237987308 -2.838334636524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.006620253585 -2.351237987308 -2.838334636524 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 2.057570744436 -4.619826386588 -0.023513862271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 2.057570744436 -4.619826386588 -0.023513862271 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.342279821451 -2.236780113120 3.240986142562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.342279821451 -2.236780113120 3.240986142562 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.342099200487 2.236339593460 3.241698569314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.342099200487 2.236339593460 3.241698569314 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.057015417193 4.619808126349 -0.022975290324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.057015417193 4.619808126349 -0.022975290324 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 2.848621005765 -2.158229301449 4.096835549242 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 2.848621005765 -2.158229301449 4.096835549242 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.849003855304 2.157578263509 4.096848777325 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 2.849003855304 2.157578263509 4.096848777325 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 650.5327127965 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\TWOFRAG-EXO\jmol-ts-631.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=164757679. 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) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.35D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86687 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13120 4.00624 4.10577 4.12766 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00011 0.00033 0.04864 -0.00058 0.00000 3 2PX 0.00005 0.00015 0.00077 0.00008 0.00000 4 2PY -0.00040 0.00013 0.00000 0.00000 0.00008 5 2PZ -0.00006 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00087 -0.00272 -0.01350 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H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 175 2S -0.00577 0.00001 -0.00550 -0.01509 -0.01064 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 177 2S 0.00023 0.00019 0.00011 0.00169 0.00167 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 181 2S 0.00011 0.00015 0.00006 0.00041 0.00088 182 20 H 1S -0.00026 0.00000 -0.00029 -0.00231 -0.00206 183 2S -0.00585 -0.00011 -0.00246 -0.01153 -0.01242 184 21 H 1S 0.00105 0.09692 0.00070 0.04240 0.00025 185 2S 0.00024 0.06457 0.00048 0.02340 -0.00063 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 187 2S 0.00001 0.00010 0.00023 0.00004 0.00006 188 23 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 189 2S -0.00013 -0.00012 -0.00666 -0.00380 -0.00091 166 167 168 169 170 166 3PY 0.05321 167 3PZ 0.00000 0.09658 168 4XX 0.00000 0.00000 0.00149 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 175 2S -0.00027 -0.00394 0.00015 -0.00035 0.00070 176 17 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 177 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 181 2S -0.00025 -0.00009 0.00000 -0.00001 0.00001 182 20 H 1S 0.00009 0.00032 0.00003 0.00000 0.00001 183 2S -0.00013 0.00542 0.00057 -0.00014 -0.00023 184 21 H 1S 0.04297 0.00017 -0.00103 0.00754 -0.00119 185 2S 0.04178 -0.00010 -0.00176 0.00684 -0.00308 186 22 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 187 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 188 23 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 189 2S 0.00030 -0.01806 -0.00007 -0.00012 0.00070 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00005 0.00000 0.21693 175 2S -0.00002 0.00009 -0.00002 0.11783 0.17164 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00093 177 2S 0.00000 0.00000 0.00000 -0.00093 -0.00553 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 183 2S -0.00001 0.00030 -0.00002 0.00000 -0.00019 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00104 185 2S 0.00002 0.00000 0.00001 -0.00105 -0.00589 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00000 0.00008 -0.00003 0.00000 -0.00005 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11783 0.17164 178 18 H 1S -0.00001 -0.00104 0.21714 179 2S -0.00105 -0.00589 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00027 0.21593 181 2S 0.00000 -0.00019 -0.00039 -0.00001 0.11187 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 183 2S 0.00000 0.00002 0.00000 -0.00015 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00015 -0.00052 187 2S 0.00000 -0.00005 -0.00017 -0.00034 -0.00818 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00011 0.00038 181 182 183 184 185 181 2S 0.16629 182 20 H 1S -0.00165 0.21593 183 2S -0.00908 0.11187 0.16628 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21714 185 2S -0.00015 -0.00027 -0.00001 0.11577 0.16496 186 22 H 1S -0.00841 0.00000 0.00041 0.00000 0.00000 187 2S -0.02546 0.00038 0.00361 0.00000 -0.00011 188 23 H 1S 0.00041 -0.00052 -0.00841 0.00000 -0.00015 189 2S 0.00361 -0.00817 -0.02546 -0.00017 -0.00034 186 187 188 189 186 22 H 1S 0.21529 187 2S 0.11394 0.15893 188 23 H 1S -0.00005 -0.00202 0.21529 189 2S -0.00202 -0.00835 0.11394 0.15893 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73000 4 2PY 0.53059 5 2PZ 0.72494 6 3S 0.45533 7 3PX 0.24764 8 3PY 0.09849 9 3PZ 0.23701 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01937 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75710 20 2PZ 0.65429 21 3S 0.49499 22 3PX 0.25386 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75708 35 2PZ 0.65430 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26762 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30934 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54161 53 2S 0.31784 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93696 57 2PY 0.96358 58 2PZ 1.01235 59 3S 1.00625 60 3PX 0.52121 61 3PY 0.55961 62 3PZ 0.56878 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96356 73 2PZ 1.01237 74 3S 1.00625 75 3PX 0.52122 76 3PY 0.55959 77 3PZ 0.56880 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64895 87 2PY 0.74795 88 2PZ 0.68316 89 3S 0.50002 90 3PX 0.32196 91 3PY 0.20204 92 3PZ 0.30109 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64895 102 2PY 0.74796 103 2PZ 0.68315 104 3S 0.50002 105 3PX 0.32198 106 3PY 0.20202 107 3PZ 0.30110 108 4XX -0.01176 109 4YY 0.00154 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61235 117 2PY 0.72536 118 2PZ 0.68244 119 3S 0.59618 120 3PX 0.32768 121 3PY 0.24310 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68460 133 2PZ 0.69614 134 3S 0.58935 135 3PX 0.33284 136 3PY 0.27010 137 3PZ 0.28727 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00968 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58934 150 3PX 0.33283 151 3PY 0.27009 152 3PZ 0.28728 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61236 162 2PY 0.72535 163 2PZ 0.68244 164 3S 0.59620 165 3PX 0.32767 166 3PY 0.24311 167 3PZ 0.25795 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.53199 181 2S 0.32147 182 20 H 1S 0.53199 183 2S 0.32147 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669057 -0.058176 -0.058175 0.366222 0.005649 0.005649 2 C -0.058176 4.923720 0.490229 0.003982 0.381031 -0.042178 3 C -0.058175 0.490229 4.923711 0.003982 -0.042179 0.381029 4 H 0.366222 0.003982 0.003982 0.618317 0.000081 0.000081 5 H 0.005649 0.381031 -0.042179 0.000081 0.540701 -0.000191 6 H 0.005649 -0.042178 0.381029 0.000081 -0.000191 0.540693 7 H 0.360625 0.004888 0.004887 -0.072755 -0.000394 -0.000394 8 O 0.255654 -0.039177 0.230651 -0.035474 0.002500 -0.036732 9 O 0.255657 0.230645 -0.039175 -0.035475 -0.036733 0.002500 10 C -0.000126 -0.016901 -0.022837 0.000006 -0.004215 0.002106 11 C -0.000126 -0.022831 -0.016887 0.000006 0.002106 -0.004214 12 C 0.000261 -0.006324 0.109644 -0.000074 0.001041 -0.018622 13 C -0.000448 -0.014419 -0.004116 0.000065 0.000286 0.000460 14 C -0.000447 -0.004124 -0.014422 0.000065 0.000461 0.000286 15 C 0.000261 0.109659 -0.006324 -0.000074 -0.018629 0.001041 16 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 17 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 18 H -0.000038 0.001099 -0.008900 0.000000 -0.000034 -0.000379 19 H -0.000292 0.000553 -0.010512 0.000259 -0.000050 0.000522 20 H -0.000291 -0.010504 0.000553 0.000259 0.000522 -0.000050 21 H -0.000038 -0.008903 0.001100 0.000000 -0.000380 -0.000034 22 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 23 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.360625 0.255654 0.255657 -0.000126 -0.000126 0.000261 2 C 0.004888 -0.039177 0.230645 -0.016901 -0.022831 -0.006324 3 C 0.004887 0.230651 -0.039175 -0.022837 -0.016887 0.109644 4 H -0.072755 -0.035474 -0.035475 0.000006 0.000006 -0.000074 5 H -0.000394 0.002500 -0.036733 -0.004215 0.002106 0.001041 6 H -0.000394 -0.036732 0.002500 0.002106 -0.004214 -0.018622 7 H 0.665527 -0.050939 -0.050941 -0.000062 -0.000062 0.000714 8 O -0.050939 8.190557 -0.042485 0.000474 0.000580 -0.010794 9 O -0.050941 -0.042485 8.190570 0.000580 0.000474 -0.000388 10 C -0.000062 0.000474 0.000580 4.906253 0.509923 -0.043943 11 C -0.000062 0.000580 0.000474 0.509923 4.906203 0.553437 12 C 0.000714 -0.010794 -0.000388 -0.043943 0.553437 4.999251 13 C 0.000523 -0.004500 0.000320 -0.031232 -0.023519 0.374479 14 C 0.000522 0.000321 -0.004496 -0.023518 -0.031230 -0.033025 15 C 0.000714 -0.000389 -0.010798 0.553413 -0.043943 -0.022711 16 H 0.000000 0.000001 -0.000014 0.367131 -0.051750 0.006077 17 H 0.000000 -0.000014 0.000001 -0.051752 0.367130 -0.052127 18 H 0.000009 0.000523 -0.000011 0.007379 -0.042416 0.361913 19 H -0.001804 0.013084 0.000124 0.001074 0.003492 -0.033819 20 H -0.001802 0.000124 0.013076 0.003493 0.001073 0.001389 21 H 0.000009 -0.000011 0.000524 -0.042416 0.007379 0.000137 22 H 0.000088 0.000029 -0.000028 0.001687 -0.005861 -0.039432 23 H 0.000088 -0.000028 0.000029 -0.005865 0.001688 0.002383 13 14 15 16 17 18 1 C -0.000448 -0.000447 0.000261 0.000000 0.000000 -0.000038 2 C -0.014419 -0.004124 0.109659 0.000631 -0.000074 0.001099 3 C -0.004116 -0.014422 -0.006324 -0.000074 0.000631 -0.008900 4 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 5 H 0.000286 0.000461 -0.018629 0.000298 0.000020 -0.000034 6 H 0.000460 0.000286 0.001041 0.000020 0.000298 -0.000379 7 H 0.000523 0.000522 0.000714 0.000000 0.000000 0.000009 8 O -0.004500 0.000321 -0.000389 0.000001 -0.000014 0.000523 9 O 0.000320 -0.004496 -0.010798 -0.000014 0.000001 -0.000011 10 C -0.031232 -0.023518 0.553413 0.367131 -0.051752 0.007379 11 C -0.023519 -0.031230 -0.043943 -0.051750 0.367130 -0.042416 12 C 0.374479 -0.033025 -0.022711 0.006077 -0.052127 0.361913 13 C 5.060588 0.333678 -0.033021 -0.000156 0.005698 -0.051200 14 C 0.333678 5.060582 0.374474 0.005698 -0.000156 0.005215 15 C -0.033021 0.374474 4.999279 -0.052128 0.006077 0.000137 16 H -0.000156 0.005698 -0.052128 0.624220 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624220 -0.007995 18 H -0.051200 0.005215 0.000137 -0.000145 -0.007995 0.613635 19 H 0.352744 -0.027674 0.001388 0.000017 -0.000199 -0.000665 20 H -0.027676 0.352749 -0.033813 -0.000199 0.000017 -0.000156 21 H 0.005215 -0.051200 0.361914 -0.007995 -0.000145 -0.000004 22 H 0.375819 -0.034061 0.002385 -0.000001 -0.000050 -0.000657 23 H -0.034060 0.375820 -0.039437 -0.000050 -0.000001 -0.000112 19 20 21 22 23 1 C -0.000292 -0.000291 -0.000038 -0.000014 -0.000014 2 C 0.000553 -0.010504 -0.008903 0.000341 0.002064 3 C -0.010512 0.000553 0.001100 0.002064 0.000341 4 H 0.000259 0.000259 0.000000 -0.000002 -0.000002 5 H -0.000050 0.000522 -0.000380 0.000003 -0.000059 6 H 0.000522 -0.000050 -0.000034 -0.000059 0.000003 7 H -0.001804 -0.001802 0.000009 0.000088 0.000088 8 O 0.013084 0.000124 -0.000011 0.000029 -0.000028 9 O 0.000124 0.013076 0.000524 -0.000028 0.000029 10 C 0.001074 0.003493 -0.042416 0.001687 -0.005865 11 C 0.003492 0.001073 0.007379 -0.005861 0.001688 12 C -0.033819 0.001389 0.000137 -0.039432 0.002383 13 C 0.352744 -0.027676 0.005215 0.375819 -0.034060 14 C -0.027674 0.352749 -0.051200 -0.034061 0.375820 15 C 0.001388 -0.033813 0.361914 0.002385 -0.039437 16 H 0.000017 -0.000199 -0.007995 -0.000001 -0.000050 17 H -0.000199 0.000017 -0.000145 -0.000050 -0.000001 18 H -0.000665 -0.000156 -0.000004 -0.000657 -0.000112 19 H 0.605948 -0.012411 -0.000156 -0.042570 0.004405 20 H -0.012411 0.605939 -0.000667 0.004404 -0.042567 21 H -0.000156 -0.000667 0.613633 -0.000112 -0.000656 22 H -0.042570 0.004404 -0.000112 0.602096 -0.012447 23 H 0.004405 -0.042567 -0.000656 -0.012447 0.602094 Mulliken charges: 1 1 C 0.199152 2 C 0.074769 3 C 0.074776 4 H 0.150529 5 H 0.168164 6 H 0.168164 7 H 0.140558 8 O -0.473953 9 O -0.473956 10 C -0.110653 11 C -0.110654 12 C -0.149467 13 C -0.285531 14 C -0.285520 15 C -0.149474 16 H 0.115826 17 H 0.115827 18 H 0.122802 19 H 0.146543 20 H 0.146536 21 H 0.122806 22 H 0.146376 23 H 0.146380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242933 3 C 0.242940 8 O -0.473953 9 O -0.473956 10 C 0.005173 11 C 0.005173 12 C -0.026665 13 C 0.007388 14 C 0.007396 15 C -0.026668 APT charges: 1 1 C 0.788455 2 C 0.345721 3 C 0.345749 4 H -0.078364 5 H 0.008166 6 H 0.008171 7 H -0.070693 8 O -0.678524 9 O -0.678477 10 C -0.099224 11 C -0.099155 12 C 0.123493 13 C 0.068939 14 C 0.068944 15 C 0.123534 16 H 0.001912 17 H 0.001911 18 H -0.027093 19 H -0.021291 20 H -0.021297 21 H -0.027088 22 H -0.041895 23 H -0.041895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639397 2 C 0.353887 3 C 0.353920 8 O -0.678524 9 O -0.678477 10 C -0.097312 11 C -0.097243 12 C 0.096400 13 C 0.005753 14 C 0.005752 15 C 0.096446 Electronic spatial extent (au): = 1462.8842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0979 XY= 0.0000 XZ= -2.5920 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3327 YYY= 0.0008 ZZZ= -4.5894 XYY= 4.5858 XXY= -0.0008 XXZ= 2.3229 XZZ= -4.2929 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3607 YYYY= -454.0208 ZZZZ= -400.8068 XXXY= 0.0007 XXXZ= -25.2440 YYYX= -0.0013 YYYZ= -0.0005 ZZZX= 1.4212 ZZZY= 0.0014 XXYY= -270.3083 XXZZ= -230.4610 YYZZ= -137.0168 XXYZ= -0.0014 YYXZ= -2.4750 ZZXY= -0.0006 N-N= 6.505327127965D+02 E-N=-2.466033973740D+03 KE= 4.958567467664D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026215 2 O -19.176831 29.026287 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890003 7 O -10.186413 15.884510 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885789 12 O -1.107172 2.296511 13 O -1.013196 2.785730 14 O -0.829083 1.400529 15 O -0.765910 1.721693 16 O -0.733695 1.473751 17 O -0.728677 1.513930 18 O -0.643757 1.895234 19 O -0.614531 1.756572 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532374 1.336097 23 O -0.511538 1.178840 24 O -0.494177 0.996014 25 O -0.470195 1.352494 26 O -0.446714 1.573907 27 O -0.443552 1.142844 28 O -0.441049 1.573916 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389634 1.719187 32 O -0.384146 1.292274 33 O -0.373287 1.574976 34 O -0.355257 2.366825 35 O -0.348816 1.413645 36 O -0.328581 1.796880 37 O -0.319424 1.470112 38 O -0.317078 1.391304 39 O -0.286259 1.368455 40 O -0.198004 1.279515 41 O -0.185596 1.798749 42 V -0.006987 1.479523 43 V 0.010187 1.673711 44 V 0.083785 0.940040 45 V 0.112324 0.984462 46 V 0.119132 1.770323 47 V 0.122473 1.842746 48 V 0.123160 1.000007 49 V 0.135170 1.073436 50 V 0.144245 1.535412 51 V 0.145258 1.041198 52 V 0.163941 1.653334 53 V 0.171443 1.388407 54 V 0.177647 1.367775 55 V 0.192700 1.270979 56 V 0.197771 2.353273 57 V 0.203002 1.219669 58 V 0.228873 1.314600 59 V 0.236119 1.143563 60 V 0.242719 1.412545 61 V 0.249116 1.439815 62 V 0.304389 1.683472 63 V 0.313627 1.479591 64 V 0.326618 1.752220 65 V 0.370136 2.525698 66 V 0.432160 1.929594 67 V 0.473979 1.814287 68 V 0.477975 1.842658 69 V 0.491399 1.616010 70 V 0.508303 2.036344 71 V 0.523168 2.095554 72 V 0.546531 2.522640 73 V 0.547873 1.755778 74 V 0.548669 2.108153 75 V 0.568905 2.371524 76 V 0.579346 2.171888 77 V 0.607435 2.323852 78 V 0.613355 1.950976 79 V 0.618227 1.942456 80 V 0.636306 2.358885 81 V 0.663089 2.521673 82 V 0.678634 2.532031 83 V 0.712831 2.399481 84 V 0.722926 2.418490 85 V 0.740943 2.512539 86 V 0.751899 2.579602 87 V 0.775361 2.174455 88 V 0.795751 2.393724 89 V 0.798774 2.614818 90 V 0.810698 2.533141 91 V 0.828475 2.500803 92 V 0.842093 2.285733 93 V 0.854433 2.766059 94 V 0.864507 2.706418 95 V 0.880608 2.597107 96 V 0.884452 2.489144 97 V 0.885199 2.710935 98 V 0.887090 2.868371 99 V 0.898055 2.577254 100 V 0.913841 2.700579 101 V 0.937169 2.656028 102 V 0.940300 2.589392 103 V 0.951231 2.714959 104 V 1.007935 2.256284 105 V 1.014394 2.336149 106 V 1.022958 2.836229 107 V 1.027240 2.465089 108 V 1.092085 3.076097 109 V 1.099202 2.654212 110 V 1.114146 2.823495 111 V 1.149209 2.615995 112 V 1.151855 2.999947 113 V 1.189448 2.470865 114 V 1.204048 2.548132 115 V 1.251268 2.394742 116 V 1.264394 2.522628 117 V 1.367268 2.620172 118 V 1.370444 2.851773 119 V 1.398332 2.557563 120 V 1.427070 2.655298 121 V 1.432160 2.569733 122 V 1.438590 2.643716 123 V 1.475740 2.604534 124 V 1.492042 2.727376 125 V 1.526424 2.731797 126 V 1.585281 2.729113 127 V 1.639983 2.848146 128 V 1.661088 2.867828 129 V 1.720439 2.847468 130 V 1.723417 2.956310 131 V 1.758455 2.890047 132 V 1.770891 3.084044 133 V 1.794192 3.089685 134 V 1.860012 3.080350 135 V 1.877778 3.223064 136 V 1.885343 3.369068 137 V 1.908417 3.243908 138 V 1.935610 3.247703 139 V 1.958246 3.419458 140 V 1.976517 3.549593 141 V 1.978378 3.698282 142 V 1.981018 3.552764 143 V 2.000539 3.502499 144 V 2.019371 3.666341 145 V 2.041588 3.521363 146 V 2.088897 3.490923 147 V 2.120232 3.689749 148 V 2.140821 3.517863 149 V 2.160220 3.640672 150 V 2.230113 3.505958 151 V 2.254876 3.549632 152 V 2.262026 3.557639 153 V 2.279890 3.600175 154 V 2.291939 3.680079 155 V 2.309602 3.817614 156 V 2.318545 3.601896 157 V 2.371178 3.779166 158 V 2.401511 3.844981 159 V 2.434362 3.875110 160 V 2.448095 3.771420 161 V 2.451440 3.854162 162 V 2.484080 3.927514 163 V 2.522266 3.909296 164 V 2.545383 4.007295 165 V 2.598902 4.362551 166 V 2.627406 4.427874 167 V 2.645179 4.262200 168 V 2.675688 4.223212 169 V 2.692959 4.304459 170 V 2.694418 4.369068 171 V 2.736156 4.291620 172 V 2.765938 4.303071 173 V 2.803889 4.577635 174 V 2.866867 4.485898 175 V 2.879944 4.651907 176 V 2.944567 4.768119 177 V 3.105769 4.916571 178 V 3.131195 4.838743 179 V 4.006238 10.862516 180 V 4.105768 10.794577 181 V 4.127665 10.147711 182 V 4.252019 10.394690 183 V 4.268090 10.250144 184 V 4.362063 10.479348 185 V 4.370175 10.258831 186 V 4.448572 10.340549 187 V 4.489346 10.367741 188 V 4.649655 10.705343 189 V 4.874511 11.552570 Total kinetic energy from orbitals= 4.958567467664D+02 Exact polarizability: 121.188 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.010 0.003 180.117 -8.213 0.001 127.239 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 --- -528.8044 -6.6304 -0.0012 -0.0007 -0.0006 1.1808 Low frequencies --- 12.4586 98.5173 123.2382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6100643 5.1133964 9.0139568 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 -- -528.8043 98.5125 123.2347 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1447 0.0244 0.0221 IR Inten -- 0.4122 0.0098 10.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 11 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 12 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 13 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 14 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 15 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 16 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 17 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 18 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 19 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 22 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 23 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 4 5 6 A A A Frequencies -- 135.1343 173.0469 200.0825 Red. masses -- 4.5139 4.0374 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4441 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 11 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 12 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 13 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 14 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 15 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 16 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 17 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 18 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 19 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 22 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 23 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 7 8 9 A A A Frequencies -- 244.2466 278.3638 369.6536 Red. masses -- 6.9580 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2555 0.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 -0.01 2 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 -0.12 0.00 -0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 -0.12 0.00 -0.16 4 1 0.00 -0.35 0.00 0.14 0.00 -0.13 0.01 0.00 -0.07 5 1 -0.22 0.31 0.01 0.08 0.03 -0.07 -0.18 0.01 -0.17 6 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 -0.18 -0.01 -0.17 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 -0.05 0.00 0.00 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 0.03 -0.01 0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 0.03 0.01 0.03 10 6 -0.02 -0.12 -0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 11 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 12 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 -0.12 0.01 -0.04 13 6 0.04 -0.08 0.05 0.00 0.00 0.11 0.13 0.00 0.04 14 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 0.13 0.00 0.04 15 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 -0.12 -0.01 -0.04 16 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 0.15 -0.02 0.18 17 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 0.15 0.02 0.18 18 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 -0.20 0.03 -0.08 19 1 0.05 -0.10 0.06 0.01 0.00 0.14 0.19 0.01 0.28 20 1 -0.05 -0.10 -0.06 0.01 0.00 0.14 0.19 -0.01 0.28 21 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 -0.20 -0.03 -0.08 22 1 0.05 0.00 0.07 0.02 -0.01 0.09 0.32 0.00 -0.15 23 1 -0.05 0.00 -0.07 0.02 0.01 0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8313 539.4761 592.9160 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8388 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 4 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 6 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 7 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 8 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 9 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 10 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 11 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 12 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 15 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 16 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 17 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 18 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 19 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 20 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 21 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 22 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 23 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 13 14 15 A A A Frequencies -- 595.6391 707.3881 745.7591 Red. masses -- 5.4317 1.2349 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.6001 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 2 6 -0.05 0.02 -0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.09 3 6 -0.05 -0.02 -0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 4 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 5 1 -0.20 0.00 -0.14 0.26 0.06 0.19 -0.14 0.22 0.04 6 1 -0.20 0.00 -0.14 0.26 -0.06 0.19 -0.14 -0.22 0.04 7 1 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 8 8 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.36 0.00 10 6 0.14 -0.03 -0.17 0.04 0.02 0.04 0.03 0.01 0.04 11 6 0.14 0.03 -0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 12 6 0.02 0.31 0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 13 6 -0.05 0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 6 -0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 15 6 0.02 -0.31 0.02 -0.01 -0.05 -0.01 0.01 0.01 0.01 16 1 0.03 0.21 -0.08 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 17 1 0.03 -0.21 -0.08 -0.31 0.03 -0.24 -0.27 0.07 -0.22 18 1 0.04 0.30 0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 19 1 -0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 0.04 -0.07 20 1 -0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.07 21 1 0.04 -0.30 0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 22 1 -0.14 -0.11 0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 23 1 -0.14 0.11 0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 16 17 18 A A A Frequencies -- 782.8889 811.9912 834.9138 Red. masses -- 1.2028 1.8121 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7266 0.0033 19.2711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 5 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 -0.03 0.10 0.04 0.02 0.06 0.01 0.00 11 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 12 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 14 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 15 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 16 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 17 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 18 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 19 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 21 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 22 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 23 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 19 20 21 A A A Frequencies -- 840.1774 855.6435 875.8256 Red. masses -- 2.2464 1.4310 3.2621 Frc consts -- 0.9343 0.6173 1.4743 IR Inten -- 0.0201 0.2015 20.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 6 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 11 6 -0.05 0.01 0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 12 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 13 6 0.11 0.14 -0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 14 6 0.11 -0.14 -0.10 0.05 0.06 0.08 0.02 0.01 -0.01 15 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 16 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 17 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.13 0.01 0.10 18 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 19 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 20 1 -0.08 -0.41 -0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 21 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 22 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 23 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8020 948.6963 961.8705 Red. masses -- 2.2213 3.1663 1.2944 Frc consts -- 1.1193 1.6790 0.7056 IR Inten -- 0.6096 48.4089 1.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 2 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 3 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 0.01 0.10 0.11 -0.39 0.20 0.06 -0.12 -0.20 -0.15 6 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 -0.12 0.20 -0.15 7 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 8 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 9 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 10 6 0.04 -0.04 -0.04 0.02 0.01 0.04 -0.03 0.03 -0.04 11 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 -0.03 -0.03 -0.04 12 6 0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 13 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 14 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 15 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 0.01 0.06 16 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 0.24 0.10 0.20 17 1 -0.22 -0.24 0.07 0.22 0.03 0.11 0.24 -0.10 0.20 18 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 -0.50 0.07 -0.15 19 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 20 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 0.03 0.01 0.01 21 1 -0.05 0.11 -0.26 0.06 -0.02 0.08 -0.50 -0.07 -0.15 22 1 0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 0.15 0.02 23 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 -0.15 0.02 25 26 27 A A A Frequencies -- 962.4933 1007.0806 1012.0933 Red. masses -- 1.7864 5.4127 1.7601 Frc consts -- 0.9750 3.2344 1.0623 IR Inten -- 12.9800 19.6688 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 3 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 4 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 6 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 7 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 10 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 11 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 12 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 14 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 15 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 16 1 0.51 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 17 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 18 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 19 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 22 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 23 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2362 1053.6316 1071.1482 Red. masses -- 2.7683 1.9941 2.0399 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1908 5.9468 96.9425 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 2 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 3 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 4 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 5 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 6 1 0.01 -0.13 0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 7 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 8 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 9 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 10 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 11 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 12 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 13 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 14 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 15 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 16 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 17 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 18 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 19 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 20 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 21 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 22 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 23 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3111 1111.4533 1158.1955 Red. masses -- 3.1552 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1721 IR Inten -- 0.6403 0.6254 6.9891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 4 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 5 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 6 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 7 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 8 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 9 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 10 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 11 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 12 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 15 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 17 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 18 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 19 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 20 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 21 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 22 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 23 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5455 1184.7851 1206.2008 Red. masses -- 1.1408 1.1724 1.8405 Frc consts -- 0.9431 0.9696 1.5777 IR Inten -- 46.9955 0.0019 208.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 4 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 5 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 7 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 9 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 10 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 11 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 12 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 13 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 14 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 15 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 16 1 -0.17 0.38 0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 17 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 18 1 0.18 0.02 -0.37 -0.30 -0.05 0.46 0.10 0.00 -0.18 19 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 20 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 21 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 22 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 23 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.1199 1236.3026 1298.8958 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0632 1.0853 IR Inten -- 0.0164 22.3098 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 3 6 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 4 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 5 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 -0.03 0.05 0.02 6 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 0.03 0.05 -0.02 7 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 8 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 9 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 0.02 14 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 -0.02 15 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.05 0.14 0.05 0.02 -0.02 0.00 17 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 -0.02 -0.02 0.00 18 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 0.01 0.01 -0.04 19 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 -0.07 0.40 0.14 20 1 0.00 -0.01 0.00 0.06 0.22 -0.21 0.07 0.40 -0.14 21 1 -0.01 0.00 0.01 0.10 0.02 -0.03 -0.01 0.01 0.04 22 1 0.00 0.01 0.00 -0.10 0.41 0.33 0.04 -0.51 -0.21 23 1 0.00 0.01 0.00 -0.10 -0.41 0.33 -0.04 -0.51 0.21 40 41 42 A A A Frequencies -- 1307.2826 1318.7123 1371.3558 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 5 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 6 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 11 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 12 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 15 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 16 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 17 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 18 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 19 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 20 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 21 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 22 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 23 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4388 1453.8250 1464.5557 Red. masses -- 1.5892 2.5663 1.3329 Frc consts -- 1.8442 3.1958 1.6844 IR Inten -- 2.7746 81.0559 4.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 5 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 6 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 11 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 12 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 13 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 15 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 16 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 17 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 18 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 19 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 20 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 22 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 23 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8120 1521.1438 1540.2815 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0273 1.3327 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 3 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 4 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.08 5 1 -0.11 0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 6 1 -0.11 -0.04 0.06 0.01 0.01 0.00 0.06 0.03 -0.05 7 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 11 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 12 6 -0.09 0.00 0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 14 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 15 6 -0.09 0.00 0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 16 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 17 1 0.20 0.23 -0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 18 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 0.02 0.03 19 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 20 1 0.01 0.09 -0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 21 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 22 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 23 1 0.06 0.05 -0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5861 1583.0548 1601.7147 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2866 1.6184 5.5134 IR Inten -- 8.0784 7.1276 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 7 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 11 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 12 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 13 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 14 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 15 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 16 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 17 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 18 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 19 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 20 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 21 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 22 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.07 -0.09 23 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 52 53 54 A A A Frequencies -- 3017.4214 3020.9095 3036.3441 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5768 106.7151 72.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.52 0.00 -0.11 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 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 6 -0.03 0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 0.04 14 6 0.03 0.02 0.04 0.00 0.00 0.00 0.02 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 20 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 23 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 -0.45 -0.21 -0.45 55 56 57 A A A Frequencies -- 3061.1830 3069.1176 3087.3871 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.4764 7.6574 35.9248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 20 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 21 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 23 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4924 3159.2519 3171.8872 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9252 5.7947 49.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 11 6 0.02 -0.02 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 12 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 0.25 0.25 -0.35 0.15 0.15 -0.21 -0.25 -0.25 0.36 17 1 -0.25 0.25 0.35 0.15 -0.15 -0.21 0.25 -0.25 -0.36 18 1 -0.05 -0.50 -0.04 0.07 0.63 0.06 -0.05 -0.49 -0.04 19 1 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 20 1 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 21 1 0.05 -0.50 0.04 0.07 -0.63 0.06 0.05 -0.49 0.04 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8131 3290.9030 3307.6419 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7713 0.0857 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 6 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855891782.047561902.38299 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00002 Z 0.01599 0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01273 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.7 (Joules/Mol) 121.69902 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.31 194.43 248.98 287.87 (Kelvin) 351.42 400.50 531.85 730.66 776.18 853.07 856.99 1017.77 1072.98 1126.40 1168.27 1201.25 1208.83 1231.08 1260.12 1330.58 1364.96 1383.92 1384.81 1448.96 1456.17 1470.77 1515.94 1541.14 1575.91 1599.13 1666.38 1704.29 1704.64 1735.45 1738.21 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.73 2107.17 2133.43 2188.58 2216.12 2243.89 2277.66 2304.51 4341.39 4346.41 4368.62 4404.35 4415.77 4442.06 4537.17 4545.45 4563.63 4583.67 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429791D-73 -73.366742 -168.933167 Total V=0 0.690480D+16 15.839151 36.470993 Vib (Bot) 0.909998D-87 -87.040959 -200.419216 Vib (Bot) 1 0.208386D+01 0.318869 0.734222 Vib (Bot) 2 0.165702D+01 0.219328 0.505021 Vib (Bot) 3 0.150663D+01 0.178008 0.409879 Vib (Bot) 4 0.116341D+01 0.065732 0.151353 Vib (Bot) 5 0.996534D+00 -0.001508 -0.003472 Vib (Bot) 6 0.801234D+00 -0.096241 -0.221603 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369210 Vib (Bot) 8 0.492629D+00 -0.307480 -0.707999 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293828D+00 -0.531906 -1.224759 Vib (Bot) 11 0.253673D+00 -0.595726 -1.371710 Vib (Bot) 12 0.251812D+00 -0.598923 -1.379072 Vib (V=0) 0.146195D+03 2.164934 4.984944 Vib (V=0) 1 0.264301D+01 0.422098 0.971917 Vib (V=0) 2 0.223081D+01 0.348463 0.802367 Vib (V=0) 3 0.208743D+01 0.319613 0.735936 Vib (V=0) 4 0.176630D+01 0.247065 0.568887 Vib (V=0) 5 0.161494D+01 0.208155 0.479295 Vib (V=0) 6 0.144444D+01 0.159701 0.367725 Vib (V=0) 7 0.135315D+01 0.131347 0.302437 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640675D+06 5.806638 13.370278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005768 -0.000002053 0.000002478 2 6 0.000005048 0.000000276 -0.000002649 3 6 -0.000001135 0.000001426 -0.000003486 4 1 0.000000513 -0.000000177 -0.000000166 5 1 0.000001447 0.000001032 0.000000494 6 1 0.000001330 0.000000342 0.000000963 7 1 0.000001523 -0.000000324 -0.000001029 8 8 -0.000000485 -0.000006538 0.000001956 9 8 -0.000000552 0.000005531 -0.000002594 10 6 0.000001828 0.000000734 -0.000000145 11 6 -0.000003561 -0.000002066 0.000005678 12 6 0.000004364 0.000002601 -0.000001320 13 6 -0.000001370 -0.000000154 -0.000001229 14 6 0.000000765 -0.000000277 0.000002113 15 6 -0.000000577 -0.000000707 0.000002196 16 1 -0.000000682 -0.000000022 -0.000000747 17 1 -0.000000529 -0.000000249 -0.000000946 18 1 -0.000001336 0.000000187 -0.000001453 19 1 -0.000000818 -0.000000712 0.000001432 20 1 -0.000000523 0.000001234 -0.000000908 21 1 0.000000179 0.000000232 -0.000001830 22 1 0.000001374 -0.000000539 0.000000088 23 1 -0.000001035 0.000000226 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000002088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005872 RMS 0.000000933 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41332 0.41742 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56540 -0.56535 0.16959 -0.16958 -0.14496 D35 D15 D19 R5 D55 1 0.14495 0.11839 -0.11837 0.11435 0.11054 Angle between quadratic step and forces= 78.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007753 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69177 0.00001 0.00000 0.00002 0.00002 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37576 0.00000 0.00000 0.00013 0.00013 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63219 0.00000 0.00000 0.00002 0.00002 2.63220 R11 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R12 4.44144 0.00000 0.00000 -0.00029 -0.00029 4.44116 R13 4.44168 0.00000 0.00000 -0.00053 -0.00053 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A5 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A12 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A13 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A16 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A17 1.54414 0.00000 0.00000 0.00000 0.00000 1.54413 A18 1.86555 0.00000 0.00000 0.00002 0.00002 1.86557 A19 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82382 0.00000 0.00000 0.00016 0.00016 1.82398 A21 1.05541 0.00000 0.00000 0.00012 0.00012 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A26 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A27 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A31 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A32 1.73931 0.00000 0.00000 -0.00007 -0.00007 1.73924 A33 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A34 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A35 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.91097 0.00000 0.00000 0.00002 0.00002 1.91100 A38 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87947 A39 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A40 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A43 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A44 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A45 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A46 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A47 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A48 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72734 A49 1.63581 0.00000 0.00000 -0.00002 -0.00002 1.63579 A50 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A51 2.09875 0.00000 0.00000 0.00002 0.00002 2.09878 A52 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A53 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A54 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A55 2.15570 0.00000 0.00000 -0.00002 -0.00002 2.15568 D1 2.59462 0.00000 0.00000 -0.00010 -0.00010 2.59452 D2 -2.59461 0.00000 0.00000 0.00009 0.00009 -2.59452 D3 0.48243 0.00000 0.00000 -0.00011 -0.00011 0.48232 D4 1.57638 0.00000 0.00000 0.00008 0.00008 1.57646 D5 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D6 -0.48241 0.00000 0.00000 0.00009 0.00009 -0.48232 D7 2.24067 0.00000 0.00000 0.00024 0.00024 2.24092 D8 -1.92746 0.00000 0.00000 0.00026 0.00026 -1.92720 D9 0.15814 0.00000 0.00000 0.00025 0.00025 0.15839 D10 -2.24066 0.00000 0.00000 -0.00026 -0.00026 -2.24092 D11 1.92747 0.00000 0.00000 -0.00027 -0.00027 1.92720 D12 -0.15814 0.00000 0.00000 -0.00025 -0.00025 -0.15839 D13 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D15 1.76585 0.00000 0.00000 -0.00007 -0.00007 1.76578 D16 2.50770 0.00000 0.00000 -0.00005 -0.00005 2.50765 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D19 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D20 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 0.09876 0.00000 0.00000 0.00016 0.00016 0.09893 D23 2.69560 0.00000 0.00000 0.00019 0.00019 2.69580 D24 -1.91016 0.00000 0.00000 0.00016 0.00016 -1.91001 D25 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D26 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D27 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D28 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D29 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D30 0.87106 0.00000 0.00000 -0.00003 -0.00003 0.87103 D31 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D32 0.90155 0.00000 0.00000 0.00000 0.00000 0.90154 D33 -1.13513 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D34 -0.09878 0.00000 0.00000 -0.00015 -0.00015 -0.09893 D35 -2.69569 0.00000 0.00000 -0.00011 -0.00011 -2.69580 D36 1.91012 0.00000 0.00000 -0.00011 -0.00011 1.91000 D37 -0.98649 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D38 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13274 D39 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D40 1.25625 0.00000 0.00000 -0.00004 -0.00004 1.25622 D41 -2.90767 0.00000 0.00000 -0.00004 -0.00004 -2.90771 D42 -0.87100 0.00000 0.00000 -0.00003 -0.00003 -0.87103 D43 -3.02075 0.00000 0.00000 -0.00005 -0.00005 -3.02080 D44 -0.90149 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D45 1.13518 0.00000 0.00000 -0.00004 -0.00004 1.13514 D46 1.26780 0.00000 0.00000 -0.00002 -0.00002 1.26777 D47 -0.45432 0.00000 0.00000 -0.00011 -0.00011 -0.45443 D48 -1.26755 0.00000 0.00000 -0.00022 -0.00022 -1.26777 D49 0.45444 0.00000 0.00000 -0.00001 -0.00001 0.45443 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D52 -2.90007 0.00000 0.00000 0.00005 0.00005 -2.90002 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.13885 0.00000 0.00000 0.00002 0.00002 -1.13883 D55 0.60095 0.00000 0.00000 -0.00003 -0.00003 0.60093 D56 -2.99635 0.00000 0.00000 0.00006 0.00006 -2.99630 D57 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D58 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D59 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09754 D60 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D61 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D62 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D63 -1.76004 0.00000 0.00000 0.00011 0.00011 -1.75993 D64 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D65 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D66 -1.22227 0.00000 0.00000 0.00008 0.00008 -1.22219 D67 0.95853 0.00000 0.00000 0.00010 0.00010 0.95864 D68 2.95571 0.00000 0.00000 0.00011 0.00011 2.95582 D69 0.56907 0.00000 0.00000 0.00014 0.00014 0.56921 D70 2.74987 0.00000 0.00000 0.00016 0.00016 2.75003 D71 -1.53614 0.00000 0.00000 0.00016 0.00016 -1.53598 D72 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01200 D73 -0.83131 0.00000 0.00000 0.00013 0.00013 -0.83118 D74 1.16587 0.00000 0.00000 0.00013 0.00013 1.16600 D75 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00000 D76 2.16017 0.00000 0.00000 -0.00018 -0.00018 2.15999 D77 -2.08900 0.00000 0.00000 -0.00018 -0.00018 -2.08918 D78 -2.15980 0.00000 0.00000 -0.00019 -0.00019 -2.15999 D79 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D80 2.03423 0.00000 0.00000 -0.00021 -0.00021 2.03401 D81 2.08938 0.00000 0.00000 -0.00019 -0.00019 2.08918 D82 -2.03379 0.00000 0.00000 -0.00021 -0.00021 -2.03401 D83 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D84 -1.77139 0.00000 0.00000 0.00015 0.00015 -1.77124 D85 0.42014 0.00000 0.00000 0.00017 0.00017 0.42031 D86 2.49207 0.00000 0.00000 0.00017 0.00017 2.49223 D87 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D88 -0.56932 0.00000 0.00000 0.00011 0.00011 -0.56921 D89 3.01196 0.00000 0.00000 0.00004 0.00004 3.01200 D90 -0.95869 0.00000 0.00000 0.00005 0.00005 -0.95864 D91 -2.75015 0.00000 0.00000 0.00011 0.00011 -2.75004 D92 0.83114 0.00000 0.00000 0.00004 0.00004 0.83118 D93 -2.95587 0.00000 0.00000 0.00006 0.00006 -2.95582 D94 1.53585 0.00000 0.00000 0.00012 0.00012 1.53597 D95 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D96 -0.42043 0.00000 0.00000 0.00011 0.00011 -0.42032 D97 1.77115 0.00000 0.00000 0.00009 0.00009 1.77124 D98 -2.49234 0.00000 0.00000 0.00011 0.00011 -2.49224 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.709264D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3157 -DE/DX = 0.0 ! ! R12 R(7,19) 2.3503 -DE/DX = 0.0 ! ! R13 R(7,20) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0955 -DE/DX = 0.0 ! ! R23 R(13,22) 1.0989 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R26 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.787 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7875 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8871 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1112 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9928 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8175 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2779 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4754 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8861 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1133 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9924 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.815 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2785 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4725 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8882 -DE/DX = 0.0 ! ! A19 A(1,7,19) 104.4928 -DE/DX = 0.0 ! ! A20 A(1,7,20) 104.4972 -DE/DX = 0.0 ! ! A21 A(19,7,20) 60.4706 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8832 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.883 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4537 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7791 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2862 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4544 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7791 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2857 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9688 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.7181 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6549 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2524 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2216 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.533 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7302 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4908 -DE/DX = 0.0 ! ! A38 A(12,13,22) 107.6871 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.665 -DE/DX = 0.0 ! ! A40 A(14,13,22) 109.2796 -DE/DX = 0.0 ! ! A41 A(19,13,22) 105.6688 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7311 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6644 -DE/DX = 0.0 ! ! A44 A(13,14,23) 109.2792 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.4931 -DE/DX = 0.0 ! ! A46 A(15,14,23) 107.684 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6696 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9718 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7248 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6512 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2496 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2224 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5324 -DE/DX = 0.0 ! ! A54 A(7,19,13) 123.5201 -DE/DX = 0.0 ! ! A55 A(7,20,14) 123.5127 -DE/DX = 0.0 ! ! D1 D(4,1,7,19) 148.6606 -DE/DX = 0.0 ! ! D2 D(4,1,7,20) -148.6604 -DE/DX = 0.0 ! ! D3 D(8,1,7,19) 27.641 -DE/DX = 0.0 ! ! D4 D(8,1,7,20) 90.32 -DE/DX = 0.0 ! ! D5 D(9,1,7,19) -90.3191 -DE/DX = 0.0 ! ! D6 D(9,1,7,20) -27.6401 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3811 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4355 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0609 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3805 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4357 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0606 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0044 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6757 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) 101.1758 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.6806 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) -115.148 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) -101.172 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) 115.1479 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0005 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6587 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4467 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) -109.4444 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) 56.5236 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) -64.9003 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) 178.4069 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) -71.9754 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) 166.6007 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) 49.908 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) 173.0787 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) 51.6548 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) -65.0379 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.6595 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4515 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) 109.4417 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -56.5215 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) 64.9032 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) -178.4043 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 71.9781 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) -166.5971 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) -49.9046 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) -173.0761 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) -51.6513 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) 65.0412 -DE/DX = 0.0 ! ! D46 D(1,7,19,13) 72.6394 -DE/DX = 0.0 ! ! D47 D(20,7,19,13) -26.0306 -DE/DX = 0.0 ! ! D48 D(1,7,20,14) -72.6251 -DE/DX = 0.0 ! ! D49 D(19,7,20,14) 26.0375 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0002 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.1623 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.1618 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0007 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) -65.2515 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.432 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6785 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) 100.8376 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.4788 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5894 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) 65.2471 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.4273 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6764 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) -100.8431 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.4825 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5862 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) -70.0307 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) 54.92 -DE/DX = 0.0 ! ! D68 D(3,12,13,22) 169.3497 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.6052 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.556 -DE/DX = 0.0 ! ! D71 D(11,12,13,22) -88.0143 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.5812 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.6304 -DE/DX = 0.0 ! ! D74 D(18,12,13,22) 66.7993 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.009 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7687 -DE/DX = 0.0 ! ! D77 D(12,13,14,23) -119.6909 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7474 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0123 -DE/DX = 0.0 ! ! D80 D(19,13,14,23) 116.5527 -DE/DX = 0.0 ! ! D81 D(22,13,14,15) 119.7125 -DE/DX = 0.0 ! ! D82 D(22,13,14,20) -116.5278 -DE/DX = 0.0 ! ! D83 D(22,13,14,23) 0.0126 -DE/DX = 0.0 ! ! D84 D(12,13,19,7) -101.4931 -DE/DX = 0.0 ! ! D85 D(14,13,19,7) 24.0725 -DE/DX = 0.0 ! ! D86 D(22,13,19,7) 142.7849 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) 70.0233 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.6197 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.5729 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) -54.929 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5721 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6205 -DE/DX = 0.0 ! ! D93 D(23,14,15,2) -169.3591 -DE/DX = 0.0 ! ! D94 D(23,14,15,10) 87.9978 -DE/DX = 0.0 ! ! D95 D(23,14,15,21) -66.8096 -DE/DX = 0.0 ! ! D96 D(13,14,20,7) -24.0887 -DE/DX = 0.0 ! ! D97 D(15,14,20,7) 101.4793 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 12 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:33:49 2017.