Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4460. 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-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_orbital.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81363 -0.70589 1.46667 C 1.10289 -1.36641 0.28679 C 2.08279 -0.77868 -0.70744 C 2.08272 0.77898 -0.70724 C 1.10275 1.36637 0.28711 C 0.81353 0.70554 1.46682 H 0.37035 -1.24564 2.29968 H 0.96414 -2.44536 0.2381 H 3.08784 -1.13972 -0.44914 H 3.08774 1.14004 -0.44884 H 0.96382 2.44531 0.23863 H 0.37015 1.24504 2.29994 H 1.88282 1.17203 -1.71315 H 1.88291 -1.1715 -1.71344 C -0.75577 0.69174 -0.88989 C -0.75576 -0.69166 -0.88997 C -2.58751 -0.00001 0.2074 H -0.45053 1.34634 -1.69472 H -0.45064 -1.34614 -1.69495 H -3.4945 -0.00001 -0.42297 H -2.85606 -0.00007 1.26749 O -1.79714 1.14402 -0.08299 O -1.79707 -1.14404 -0.08304 Add virtual bond connecting atoms C15 and C5 Dist= 4.35D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.42D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.301 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,18) 2.3399 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6689 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9997 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3148 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9484 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.1918 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 99.4833 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8253 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.0578 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.1649 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1841 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9629 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.324 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8254 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1842 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.9627 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0585 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.1645 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3237 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9493 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 94.1904 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.0006 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.3161 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 99.4782 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5414 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7621 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1307 calculate D2E/DX2 analytically ! ! A31 A(4,13,18) 101.5919 calculate D2E/DX2 analytically ! ! A32 A(3,14,19) 101.5912 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 107.0509 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 88.5809 calculate D2E/DX2 analytically ! ! A35 A(5,15,22) 102.2596 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.2496 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.95 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.4632 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.0504 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 88.5843 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 102.2608 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2474 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.95 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4631 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5844 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8904 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.8908 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.563 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.5603 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2897 calculate D2E/DX2 analytically ! ! A51 A(13,18,15) 104.0186 calculate D2E/DX2 analytically ! ! A52 A(14,19,16) 104.0094 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8372 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2884 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1571 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -66.0232 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -161.0124 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.4579 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 99.6761 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0032 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.7525 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.7564 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.5393 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 89.2723 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.1548 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.1967 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -66.9918 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 47.5811 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.5236 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -169.6648 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.092 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.101 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.1656 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.3712 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -64.5706 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 64.1628 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -179.0428 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 178.2321 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -53.0345 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 63.7599 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0015 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1665 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.1792 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.1686 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.6538 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.1768 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.6552 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0009 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,19) 35.5096 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,19) -90.1691 calculate D2E/DX2 analytically ! ! D40 D(9,3,14,19) 151.8063 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 31.5403 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -172.1902 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) -69.5233 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -89.2719 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 66.9976 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,15) 169.6645 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) 156.1553 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -47.5751 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,15) 55.0917 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,18) 90.1659 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,18) -35.5125 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,18) -151.8097 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.2845 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 161.0139 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 171.1554 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 5.4538 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 66.0263 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,12) -99.6753 calculate D2E/DX2 analytically ! ! D59 D(4,5,15,16) 64.5806 calculate D2E/DX2 analytically ! ! D60 D(4,5,15,18) -64.1539 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,22) 179.0524 calculate D2E/DX2 analytically ! ! D62 D(6,5,15,16) -57.0912 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,18) 174.1742 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,22) 57.3806 calculate D2E/DX2 analytically ! ! D65 D(11,5,15,16) -178.2223 calculate D2E/DX2 analytically ! ! D66 D(11,5,15,18) 53.0431 calculate D2E/DX2 analytically ! ! D67 D(11,5,15,22) -63.7505 calculate D2E/DX2 analytically ! ! D68 D(4,13,18,15) -19.5639 calculate D2E/DX2 analytically ! ! D69 D(3,14,19,16) 19.57 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,2) -0.0056 calculate D2E/DX2 analytically ! ! D71 D(5,15,16,19) -101.5852 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,23) 109.8809 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,2) 101.5708 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) -0.0087 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5427 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,2) -109.8909 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5295 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) -0.0044 calculate D2E/DX2 analytically ! ! D79 D(5,15,18,13) 37.1026 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,13) -73.3627 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,13) 140.1017 calculate D2E/DX2 analytically ! ! D82 D(5,15,22,17) -123.8033 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.7326 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.6164 calculate D2E/DX2 analytically ! ! D85 D(2,16,19,14) -37.1052 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,14) 73.3617 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,14) -140.1073 calculate D2E/DX2 analytically ! ! D88 D(2,16,23,17) 123.8099 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.7391 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6053 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.1537 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.1534 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.2891 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.1509 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.1576 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.2916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813634 -0.705891 1.466665 2 6 0 1.102894 -1.366412 0.286792 3 6 0 2.082789 -0.778684 -0.707435 4 6 0 2.082723 0.778979 -0.707236 5 6 0 1.102752 1.366371 0.287114 6 6 0 0.813528 0.705543 1.466819 7 1 0 0.370345 -1.245637 2.299675 8 1 0 0.964141 -2.445364 0.238096 9 1 0 3.087841 -1.139720 -0.449140 10 1 0 3.087742 1.140036 -0.448839 11 1 0 0.963816 2.445309 0.238629 12 1 0 0.370147 1.245044 2.299939 13 1 0 1.882824 1.172034 -1.713146 14 1 0 1.882908 -1.171503 -1.713441 15 6 0 -0.755766 0.691737 -0.889892 16 6 0 -0.755764 -0.691660 -0.889971 17 6 0 -2.587511 -0.000012 0.207403 18 1 0 -0.450526 1.346343 -1.694721 19 1 0 -0.450635 -1.346142 -1.694947 20 1 0 -3.494498 -0.000013 -0.422966 21 1 0 -2.856058 -0.000068 1.267486 22 8 0 -1.797142 1.144018 -0.082985 23 8 0 -1.797073 -1.144036 -0.083038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.518484 1.514631 0.000000 4 C 2.922545 2.559465 1.557663 0.000000 5 C 2.401916 2.732783 2.559465 1.514630 0.000000 6 C 1.411434 2.401915 2.922556 2.518484 1.382768 7 H 1.087077 2.145440 3.491879 4.009092 3.377781 8 H 2.134901 1.088927 2.218834 3.541365 3.814569 9 H 3.005085 2.129084 1.098723 2.181349 3.280723 10 H 3.499738 3.280710 2.181350 1.098724 2.129094 11 H 3.385364 3.814561 3.541365 2.218844 1.088927 12 H 2.167296 3.377778 4.009104 3.491881 2.145436 13 H 3.844602 3.324417 2.203802 1.098320 2.155764 14 H 3.387214 2.155770 1.098320 2.203805 3.324405 15 C 3.157490 3.012504 3.202003 2.845697 2.300992 16 C 2.831421 2.301015 2.845747 3.202059 3.012491 17 C 3.694833 3.936044 4.822340 4.822290 3.935911 18 H 3.975440 3.701155 3.450820 2.777477 2.518083 19 H 3.464692 2.518165 2.777666 3.451031 3.701257 20 H 4.756992 4.848383 5.638562 5.638531 4.848291 21 H 3.742258 4.301390 5.375757 5.375686 4.301216 22 O 3.555240 3.853466 4.374995 3.946682 2.931859 23 O 3.067465 2.931899 3.946731 4.374977 3.853329 6 7 8 9 10 6 C 0.000000 7 H 2.167294 0.000000 8 H 3.385360 2.458057 0.000000 9 H 3.499771 3.866780 2.585943 0.000000 10 H 3.005092 4.542027 4.223346 2.279756 0.000000 11 H 2.134906 4.268864 4.890673 4.223380 2.586003 12 H 1.087077 2.490681 4.268857 4.542070 3.866798 13 H 3.387209 4.922952 4.211519 2.897237 1.746804 14 H 3.844597 4.289341 2.505065 1.746806 2.897250 15 C 2.831424 3.898061 3.751245 4.280399 3.894619 16 C 3.157422 3.427660 2.702977 3.894662 4.280449 17 C 3.694726 3.831200 4.312183 5.825771 5.825707 18 H 3.464649 4.831914 4.484875 4.500225 3.756877 19 H 3.975460 4.079352 2.635628 3.757054 4.500442 20 H 4.756909 4.888902 5.127983 6.680330 6.680289 21 H 3.742123 3.609229 4.651133 6.290910 6.290816 22 O 3.067532 4.010676 4.539982 5.404867 4.898567 23 O 3.555030 3.222630 3.069346 4.898616 5.404832 11 12 13 14 15 11 H 0.000000 12 H 2.458064 0.000000 13 H 2.505041 4.289333 0.000000 14 H 4.211489 4.922943 2.343537 0.000000 15 C 2.702876 3.427660 2.805457 3.333541 0.000000 16 C 3.751169 3.897951 3.333635 2.805520 1.383397 17 C 4.311901 3.831007 5.004607 5.004666 2.244518 18 H 2.635514 4.079347 2.339924 3.432902 1.081402 19 H 4.484918 4.831878 3.433158 2.340142 2.212277 20 H 5.127755 4.888748 5.652774 5.652805 2.863074 21 H 4.650791 3.608970 5.719702 5.719789 3.089353 22 O 3.069150 3.222681 4.024967 4.643575 1.392882 23 O 4.539755 4.010377 4.643606 4.025075 2.259512 16 17 18 19 20 16 C 0.000000 17 C 2.244528 0.000000 18 H 2.212295 3.161875 0.000000 19 H 1.081405 3.161841 2.692485 0.000000 20 H 2.863064 1.104532 3.563117 3.563019 0.000000 21 H 3.089362 1.093569 4.046489 4.046478 1.806996 22 O 2.259515 1.420497 2.109977 3.257668 2.074949 23 O 1.392878 1.420542 3.257714 2.109975 2.074992 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062529 2.288054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813634 0.705891 1.466665 2 6 0 -1.102894 1.366412 0.286792 3 6 0 -2.082789 0.778684 -0.707435 4 6 0 -2.082723 -0.778979 -0.707236 5 6 0 -1.102752 -1.366371 0.287114 6 6 0 -0.813528 -0.705543 1.466819 7 1 0 -0.370345 1.245637 2.299675 8 1 0 -0.964141 2.445364 0.238096 9 1 0 -3.087841 1.139720 -0.449140 10 1 0 -3.087742 -1.140036 -0.448839 11 1 0 -0.963816 -2.445309 0.238629 12 1 0 -0.370147 -1.245044 2.299939 13 1 0 -1.882824 -1.172034 -1.713146 14 1 0 -1.882908 1.171503 -1.713441 15 6 0 0.755766 -0.691737 -0.889892 16 6 0 0.755764 0.691660 -0.889971 17 6 0 2.587511 0.000012 0.207403 18 1 0 0.450526 -1.346343 -1.694721 19 1 0 0.450635 1.346142 -1.694947 20 1 0 3.494498 0.000013 -0.422966 21 1 0 2.856058 0.000068 1.267486 22 8 0 1.797142 -1.144018 -0.082985 23 8 0 1.797073 1.144036 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534586 0.9990842 0.9274537 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537545435644 1.333940662417 2.771595293916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537545435644 1.333940662417 2.771595293916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537545435644 1.333940662417 2.771595293916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537545435644 1.333940662417 2.771595293916 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084167641438 2.582144446666 0.541958452330 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 -2.084167641438 2.582144446666 0.541958452330 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 -2.084167641438 2.582144446666 0.541958452330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084167641438 2.582144446666 0.541958452330 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.935900808537 1.471499449549 -1.336858291591 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 -3.935900808537 1.471499449549 -1.336858291591 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 -3.935900808537 1.471499449549 -1.336858291591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.935900808537 1.471499449549 -1.336858291591 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935776028610 -1.472057027778 -1.336482236090 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 C4 Shell 14 SP 3 bf 47 - 50 -3.935776028610 -1.472057027778 -1.336482236090 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 C4 Shell 15 SP 1 bf 51 - 54 -3.935776028610 -1.472057027778 -1.336482236090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935776028610 -1.472057027778 -1.336482236090 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.083899198567 -2.582067003935 0.542566944145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.083899198567 -2.582067003935 0.542566944145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.083899198567 -2.582067003935 0.542566944145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.083899198567 -2.582067003935 0.542566944145 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.537345072116 -1.333283052222 2.771886311740 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 C6 Shell 22 SP 3 bf 77 - 80 -1.537345072116 -1.333283052222 2.771886311740 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 C6 Shell 23 SP 1 bf 81 - 84 -1.537345072116 -1.333283052222 2.771886311740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.537345072116 -1.333283052222 2.771886311740 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699850648022 2.353912800244 4.345756059871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699850648022 2.353912800244 4.345756059871 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.821962511499 4.621068242362 0.449936348563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.821962511499 4.621068242362 0.449936348563 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.835173851290 2.153758576236 -0.848751480097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.835173851290 2.153758576236 -0.848751480097 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.834986683512 -2.154355913563 -0.848182672531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.834986683512 -2.154355913563 -0.848182672531 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821348168392 -4.620964333125 0.450943572592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821348168392 -4.620964333125 0.450943572592 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.699476389502 -2.352792174130 4.346254947570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.699476389502 -2.352792174130 4.346254947570 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.558021649736 -2.214823325496 -3.237376650421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.558021649736 -2.214823325496 -3.237376650421 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.558180473997 2.213819786786 -3.237934119631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.558180473997 2.213819786786 -3.237934119631 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428190809350 -1.307193434796 -1.681652052619 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 42 SP 3 bf 108 - 111 1.428190809350 -1.307193434796 -1.681652052619 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 43 SP 1 bf 112 - 115 1.428190809350 -1.307193434796 -1.681652052619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428190809350 -1.307193434796 -1.681652052619 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428186978384 1.307048028259 -1.681801340983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428186978384 1.307048028259 -1.681801340983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428186978384 1.307048028259 -1.681801340983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428186978384 1.307048028259 -1.681801340983 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.889687178874 0.000022796110 0.391934984366 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 C17 Shell 50 SP 3 bf 138 - 141 4.889687178874 0.000022796110 0.391934984366 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 C17 Shell 51 SP 1 bf 142 - 145 4.889687178874 0.000022796110 0.391934984366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.889687178874 0.000022796110 0.391934984366 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.851370828924 -2.544219511106 -3.202558446423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 0.851370828924 -2.544219511106 -3.202558446423 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851576708812 2.543839755801 -3.202985524529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851576708812 2.543839755801 -3.202985524529 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 6.603644214962 0.000024719610 -0.799289788295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 6.603644214962 0.000024719610 -0.799289788295 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.397167462680 0.000128630773 2.395201532494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.397167462680 0.000128630773 2.395201532494 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396106267552 -2.161880621126 -0.156818807910 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 O22 Shell 62 SP 3 bf 161 - 164 3.396106267552 -2.161880621126 -0.156818807910 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 O22 Shell 63 SP 1 bf 165 - 168 3.396106267552 -2.161880621126 -0.156818807910 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396106267552 -2.161880621126 -0.156818807910 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.395975791248 2.161914816125 -0.156918963395 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 O23 Shell 66 SP 3 bf 176 - 179 3.395975791248 2.161914816125 -0.156918963395 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 O23 Shell 67 SP 1 bf 180 - 183 3.395975791248 2.161914816125 -0.156918963395 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.395975791248 2.161914816125 -0.156918963395 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503486031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490586532 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.35D-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= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-10 2.39D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.13D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 385 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 -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01135 Alpha virt. eigenvalues -- 1.05345 1.07615 1.12042 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19962 1.20299 1.25153 1.29000 Alpha virt. eigenvalues -- 1.31431 1.32935 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56392 1.58413 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67981 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18118 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55037 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80349 2.88870 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01184 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00090 -0.00035 0.00056 0.00021 0.00042 7 3PX 0.00009 -0.00005 0.00004 0.00015 0.00041 8 3PY -0.00027 0.00011 0.00012 -0.00018 -0.00110 9 3PZ -0.00028 0.00017 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00007 -0.00011 0.00008 -0.00039 -0.00093 18 2PX -0.00001 0.00005 0.00004 -0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00069 0.00077 -0.00054 0.00142 0.00418 22 3PX 0.00000 -0.00015 -0.00018 0.00077 0.00117 23 3PY 0.00030 -0.00030 0.00038 -0.00027 -0.00133 24 3PZ 0.00007 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 32 2S -0.00009 0.00010 -0.00005 -0.00009 -0.00007 33 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 34 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 35 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 36 3S 0.00067 -0.00069 0.00003 0.00021 -0.00052 37 3PX 0.00036 -0.00031 0.00022 0.00031 0.00031 38 3PY -0.00017 -0.00003 -0.00017 0.00004 0.00019 39 3PZ 0.00009 -0.00015 0.00006 -0.00028 -0.00052 40 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 41 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 42 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 43 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 44 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S 0.00013 0.00004 -0.00005 -0.00009 0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 51 3S -0.00093 -0.00024 0.00003 0.00021 0.00052 52 3PX -0.00046 -0.00007 0.00022 0.00031 -0.00031 53 3PY -0.00013 0.00011 0.00017 -0.00004 0.00019 54 3PZ -0.00015 -0.00008 0.00006 -0.00029 0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 59 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 62 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 63 2PX 0.00004 0.00003 0.00004 -0.00006 0.00005 64 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 65 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 66 3S 0.00099 0.00030 -0.00054 0.00144 -0.00417 67 3PX -0.00008 -0.00013 -0.00018 0.00078 -0.00116 68 3PY 0.00041 0.00010 -0.00038 0.00028 -0.00133 69 3PZ -0.00022 -0.00023 -0.00029 -0.00005 -0.00027 70 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 71 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 72 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 73 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 74 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 75 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 76 6 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 77 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 78 2PX 0.00006 0.00003 -0.00004 -0.00009 0.00005 79 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 80 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 81 3S -0.00095 0.00017 0.00056 0.00021 -0.00042 82 3PX -0.00010 0.00000 0.00004 0.00015 -0.00041 83 3PY -0.00028 0.00005 -0.00012 0.00018 -0.00110 84 3PZ 0.00033 0.00000 -0.00013 -0.00010 -0.00054 85 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 86 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 87 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 88 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 89 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 90 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 91 7 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 92 2S 0.00005 -0.00004 -0.00005 -0.00014 -0.00013 93 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 94 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 95 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 96 2S 0.00009 -0.00005 0.00011 0.00031 0.00036 97 10 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 98 2S -0.00010 0.00001 0.00011 0.00032 -0.00036 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00007 0.00002 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 102 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 103 13 H 1S 0.00007 0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 105 14 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 106 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 107 15 C 1S 0.00001 0.00000 -0.00012 0.70390 -0.70050 108 2S 0.00022 0.00020 -0.00037 0.03469 -0.03553 109 2PX 0.00025 0.00008 0.00006 0.00042 -0.00032 110 2PY -0.00012 -0.00010 -0.00013 -0.00028 -0.00007 111 2PZ 0.00021 0.00009 0.00003 0.00052 -0.00061 112 3S -0.00192 -0.00082 0.00100 -0.00732 0.01889 113 3PX -0.00113 -0.00007 0.00084 0.00005 -0.00001 114 3PY 0.00058 0.00035 0.00051 0.00054 0.00447 115 3PZ -0.00103 -0.00009 0.00071 -0.00060 0.00249 116 4XX 0.00010 0.00003 0.00012 -0.00640 0.00609 117 4YY 0.00014 -0.00005 -0.00003 -0.00644 0.00588 118 4ZZ 0.00006 -0.00002 -0.00006 -0.00636 0.00606 119 4XY -0.00005 -0.00006 0.00004 -0.00009 -0.00004 120 4XZ 0.00007 0.00002 0.00017 0.00020 -0.00020 121 4YZ -0.00005 -0.00006 -0.00001 0.00008 -0.00001 122 16 C 1S -0.00001 0.00000 -0.00012 0.70016 0.70424 123 2S -0.00008 0.00028 -0.00037 0.03450 0.03571 124 2PX -0.00017 0.00020 0.00006 0.00042 0.00032 125 2PY -0.00005 0.00014 0.00013 0.00028 -0.00006 126 2PZ -0.00013 0.00018 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0.00014 -0.00874 0.00018 0.00000 147 4YY 0.00010 0.00036 -0.00875 0.00004 0.00000 148 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 149 4XY 0.00018 -0.00005 0.00000 0.00000 -0.00004 150 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 151 4YZ 0.00006 -0.00002 0.00000 0.00000 -0.00006 152 18 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 153 2S -0.00004 0.00009 0.00031 0.00163 -0.00088 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00008 0.00005 0.00031 0.00162 0.00089 156 20 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 157 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 158 21 H 1S 0.00005 0.00016 -0.00017 -0.00001 0.00000 159 2S 0.00004 0.00013 0.00248 0.00023 0.00000 160 22 O 1S 0.86598 0.48533 -0.00006 -0.00003 0.00013 161 2S 0.02243 0.01266 0.00005 0.00011 0.00031 162 2PX -0.00012 -0.00005 -0.00010 0.00010 -0.00007 163 2PY 0.00077 0.00041 0.00000 0.00004 0.00003 164 2PZ -0.00027 -0.00015 -0.00005 0.00003 -0.00003 165 3S 0.01160 0.00620 0.00094 -0.00007 -0.00324 166 3PX 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6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49775 82 3PX 0.40280 83 3PY 0.20001 84 3PZ 0.21534 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53316 94 2S 0.34211 95 9 H 1S 0.52925 96 2S 0.32172 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53326 102 2S 0.34344 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75458 111 2PZ 0.64390 112 3S 0.48908 113 3PX 0.27374 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75456 126 2PZ 0.64392 127 3S 0.48908 128 3PX 0.27376 129 3PY 0.17607 130 3PZ 0.24776 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00146 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67629 140 2PY 0.53364 141 2PZ 0.77484 142 3S 0.44898 143 3PX 0.18878 144 3PY 0.10123 145 3PZ 0.28847 146 4XX 0.00761 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.52886 153 2S 0.31107 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.54065 157 2S 0.33335 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90460 163 2PY 0.96626 164 2PZ 1.04402 165 3S 1.01131 166 3PX 0.48631 167 3PY 0.56109 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96625 179 2PZ 1.04401 180 3S 1.01132 181 3PX 0.48632 182 3PY 0.56111 183 3PZ 0.60066 184 4XX 0.00298 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863733 0.567556 -0.024796 -0.030116 -0.040452 0.513844 2 C 0.567556 4.996746 0.371240 -0.035091 -0.023076 -0.040453 3 C -0.024796 0.371240 5.075077 0.329149 -0.035090 -0.030117 4 C -0.030116 -0.035091 0.329149 5.075077 0.371240 -0.024796 5 C -0.040452 -0.023076 -0.035090 0.371240 4.996752 0.567561 6 C 0.513844 -0.040453 -0.030117 -0.024796 0.567561 4.863727 7 H 0.366953 -0.049074 0.005622 -0.000116 0.005863 -0.050068 8 H -0.038391 0.361728 -0.053191 0.005215 0.000197 0.007059 9 H -0.005806 -0.034290 0.368642 -0.035153 0.002205 0.001827 10 H 0.001827 0.002205 -0.035154 0.368642 -0.034290 -0.005806 11 H 0.007059 0.000197 0.005215 -0.053190 0.361728 -0.038390 12 H -0.050070 0.005863 -0.000116 0.005622 -0.049076 0.366955 13 H 0.000899 0.001629 -0.028745 0.356912 -0.037709 0.003490 14 H 0.003489 -0.037708 0.356910 -0.028744 0.001629 0.000899 15 C -0.027140 -0.005098 -0.008677 -0.016333 0.108682 -0.014279 16 C -0.014281 0.108685 -0.016331 -0.008676 -0.005100 -0.027139 17 C 0.002094 0.001062 0.000003 0.000003 0.001062 0.002094 18 H 0.001155 0.001566 0.000177 -0.002066 -0.025388 -0.000241 19 H -0.000241 -0.025386 -0.002066 0.000177 0.001567 0.001155 20 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 21 H -0.000027 0.000223 -0.000003 -0.000003 0.000223 -0.000026 22 O 0.002495 -0.000063 0.000172 0.000367 -0.020449 0.001622 23 O 0.001624 -0.020447 0.000367 0.000172 -0.000063 0.002496 7 8 9 10 11 12 1 C 0.366953 -0.038391 -0.005806 0.001827 0.007059 -0.050070 2 C -0.049074 0.361728 -0.034290 0.002205 0.000197 0.005863 3 C 0.005622 -0.053191 0.368642 -0.035154 0.005215 -0.000116 4 C -0.000116 0.005215 -0.035153 0.368642 -0.053190 0.005622 5 C 0.005863 0.000197 0.002205 -0.034290 0.361728 -0.049076 6 C -0.050068 0.007059 0.001827 -0.005806 -0.038390 0.366955 7 H 0.612028 -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 8 H -0.007911 0.610156 -0.000542 -0.000109 -0.000003 -0.000146 9 H -0.000064 -0.000542 0.601472 -0.010679 -0.000109 -0.000002 10 H -0.000002 -0.000109 -0.010679 0.601472 -0.000542 -0.000064 11 H -0.000146 -0.000003 -0.000109 -0.000542 0.610152 -0.007911 12 H -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 0.612029 13 H 0.000016 -0.000165 0.004711 -0.043449 -0.001212 -0.000185 14 H -0.000185 -0.001211 -0.043449 0.004711 -0.000165 0.000016 15 C 0.000247 0.000944 0.000388 0.002107 -0.008927 0.000046 16 C 0.000046 -0.008925 0.002106 0.000388 0.000945 0.000247 17 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 18 H 0.000012 -0.000045 0.000014 -0.000275 0.000007 -0.000105 19 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 20 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 21 H 0.000087 0.000003 0.000000 0.000000 0.000003 0.000088 22 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000455 23 O 0.000455 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 13 14 15 16 17 18 1 C 0.000899 0.003489 -0.027140 -0.014281 0.002094 0.001155 2 C 0.001629 -0.037708 -0.005098 0.108685 0.001062 0.001566 3 C -0.028745 0.356910 -0.008677 -0.016331 0.000003 0.000177 4 C 0.356912 -0.028744 -0.016333 -0.008676 0.000003 -0.002066 5 C -0.037709 0.001629 0.108682 -0.005100 0.001062 -0.025388 6 C 0.003490 0.000899 -0.014279 -0.027139 0.002094 -0.000241 7 H 0.000016 -0.000185 0.000247 0.000046 0.000109 0.000012 8 H -0.000165 -0.001211 0.000944 -0.008925 -0.000074 -0.000045 9 H 0.004711 -0.043449 0.000388 0.002106 0.000000 0.000014 10 H -0.043449 0.004711 0.002107 0.000388 0.000000 -0.000275 11 H -0.001212 -0.000165 -0.008927 0.000945 -0.000074 0.000007 12 H -0.000185 0.000016 0.000046 0.000247 0.000109 -0.000105 13 H 0.625245 -0.011487 -0.005289 0.000464 -0.000011 0.007913 14 H -0.011487 0.625245 0.000464 -0.005287 -0.000011 -0.000511 15 C -0.005289 0.000464 4.925862 0.511370 -0.062512 0.363409 16 C 0.000464 -0.005287 0.511370 4.925853 -0.062512 -0.045551 17 C -0.000011 -0.000011 -0.062512 -0.062512 4.653405 0.005511 18 H 0.007913 -0.000511 0.363409 -0.045551 0.005511 0.566953 19 H -0.000510 0.007911 -0.045555 0.363412 0.005510 -0.000242 20 H 0.000001 0.000001 0.005052 0.005052 0.344918 0.000722 21 H -0.000001 -0.000001 0.005086 0.005087 0.370049 -0.000316 22 O 0.000142 -0.000004 0.232643 -0.040900 0.265677 -0.034864 23 O -0.000004 0.000142 -0.040897 0.232640 0.265665 0.002095 19 20 21 22 23 1 C -0.000241 0.000173 -0.000027 0.002495 0.001624 2 C -0.025386 -0.000104 0.000223 -0.000063 -0.020447 3 C -0.002066 0.000003 -0.000003 0.000172 0.000367 4 C 0.000177 0.000003 -0.000003 0.000367 0.000172 5 C 0.001567 -0.000104 0.000223 -0.020449 -0.000063 6 C 0.001155 0.000173 -0.000026 0.001622 0.002496 7 H -0.000105 0.000002 0.000087 -0.000013 0.000455 8 H 0.000007 0.000000 0.000003 -0.000014 0.000694 9 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 10 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 11 H -0.000045 0.000000 0.000003 0.000695 -0.000014 12 H 0.000012 0.000002 0.000088 0.000455 -0.000013 13 H -0.000510 0.000001 -0.000001 0.000142 -0.000004 14 H 0.007911 0.000001 -0.000001 -0.000004 0.000142 15 C -0.045555 0.005052 0.005086 0.232643 -0.040897 16 C 0.363412 0.005052 0.005087 -0.040900 0.232640 17 C 0.005510 0.344918 0.370049 0.265677 0.265665 18 H -0.000242 0.000722 -0.000316 -0.034864 0.002095 19 H 0.566958 0.000722 -0.000316 0.002095 -0.034865 20 H 0.000722 0.685974 -0.067638 -0.050481 -0.050474 21 H -0.000316 -0.067638 0.603044 -0.034074 -0.034073 22 O 0.002095 -0.050481 -0.034074 8.198886 -0.046028 23 O -0.034865 -0.050474 -0.034073 -0.046028 8.198899 Mulliken charges: 1 1 C -0.101583 2 C -0.147910 3 C -0.278292 4 C -0.278295 5 C -0.147910 6 C -0.101586 7 H 0.123302 8 H 0.124723 9 H 0.149027 10 H 0.149027 11 H 0.124728 12 H 0.123301 13 H 0.127345 14 H 0.127346 15 C 0.078407 16 C 0.078407 17 C 0.207920 18 H 0.160069 19 H 0.160066 20 H 0.126004 21 H 0.152583 22 O -0.478334 23 O -0.478347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C -0.023186 3 C -0.001919 4 C -0.001923 5 C -0.023182 6 C 0.021715 15 C 0.238477 16 C 0.238473 17 C 0.486507 22 O -0.478334 23 O -0.478347 APT charges: 1 1 C -0.457277 2 C -0.547916 3 C -0.928965 4 C -0.928973 5 C -0.547859 6 C -0.457312 7 H 0.484422 8 H 0.474810 9 H 0.582118 10 H 0.582115 11 H 0.474778 12 H 0.484405 13 H 0.388679 14 H 0.388680 15 C -0.367656 16 C -0.367725 17 C -0.634933 18 H 0.471973 19 H 0.472004 20 H 0.553492 21 H 0.467289 22 O -0.293064 23 O -0.293086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027145 2 C -0.073106 3 C 0.041833 4 C 0.041821 5 C -0.073081 6 C 0.027092 15 C 0.104317 16 C 0.104279 17 C 0.385849 22 O -0.293064 23 O -0.293086 Electronic spatial extent (au): = 1485.1352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= 0.0001 XZ= 2.8237 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= 0.0001 XZ= 2.8237 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7707 YYY= -0.0005 ZZZ= -0.9032 XYY= -4.0793 XXY= 0.0004 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0007 YYZ= -2.8063 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8695 YYYY= -453.5154 ZZZZ= -374.8122 XXXY= 0.0024 XXXZ= 18.8587 YYYX= -0.0019 YYYZ= 0.0008 ZZZX= 10.3985 ZZZY= -0.0002 XXYY= -281.2161 XXZZ= -255.2196 YYZZ= -134.4985 XXYZ= -0.0006 YYXZ= 1.1863 ZZXY= 0.0003 N-N= 6.491503486031D+02 E-N=-2.463408572500D+03 KE= 4.958692562618D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026217 2 O -19.168138 29.026403 3 O -10.286018 15.888300 4 O -10.237378 15.880867 5 O -10.236771 15.892191 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891303 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102105 2.290452 13 O -1.006393 2.783783 14 O -0.830585 1.393776 15 O -0.761096 1.732920 16 O -0.735993 1.473513 17 O -0.729960 1.511908 18 O -0.641460 1.871404 19 O -0.607843 1.695509 20 O -0.606734 1.506342 21 O -0.585296 1.405904 22 O -0.528804 1.344200 23 O -0.500669 1.235672 24 O -0.494693 0.988536 25 O -0.470843 1.372475 26 O -0.453091 1.129649 27 O -0.451444 1.558082 28 O -0.439887 1.455798 29 O -0.408474 1.373780 30 O -0.397519 1.222887 31 O -0.388482 1.335011 32 O -0.379524 1.738349 33 O -0.362685 1.577410 34 O -0.351207 2.029916 35 O -0.345826 1.372092 36 O -0.328483 2.079940 37 O -0.322519 1.475187 38 O -0.317248 1.376120 39 O -0.274643 1.485799 40 O -0.196484 1.364483 41 O -0.190527 1.731188 42 V -0.004619 1.485927 43 V 0.015429 1.609474 44 V 0.081002 0.915255 45 V 0.109309 1.687720 46 V 0.112676 1.183838 47 V 0.119654 0.934092 48 V 0.130578 1.027814 49 V 0.133832 1.168472 50 V 0.145671 1.769711 51 V 0.154502 1.476354 52 V 0.169648 1.340551 53 V 0.171648 1.166170 54 V 0.175193 1.480503 55 V 0.180016 1.673657 56 V 0.197233 1.280058 57 V 0.203000 1.210221 58 V 0.212520 2.247540 59 V 0.242897 1.377356 60 V 0.243184 1.426381 61 V 0.247891 1.298389 62 V 0.305767 1.659873 63 V 0.317430 1.461582 64 V 0.328658 1.784588 65 V 0.375848 2.420446 66 V 0.435524 1.974865 67 V 0.470780 1.836092 68 V 0.482677 1.849450 69 V 0.487318 1.723636 70 V 0.505741 1.943802 71 V 0.530410 2.088349 72 V 0.534104 2.109386 73 V 0.546822 2.682730 74 V 0.570171 2.010549 75 V 0.573647 2.105112 76 V 0.582501 1.893020 77 V 0.582921 2.333141 78 V 0.605965 2.037543 79 V 0.626452 1.941508 80 V 0.646685 2.544751 81 V 0.651715 2.585733 82 V 0.680285 2.396467 83 V 0.691761 2.207360 84 V 0.725478 2.419987 85 V 0.738152 2.502938 86 V 0.747085 2.102164 87 V 0.763061 2.595513 88 V 0.804860 2.689968 89 V 0.813020 2.493303 90 V 0.824742 2.636349 91 V 0.835674 2.550323 92 V 0.847826 2.543940 93 V 0.849114 2.717493 94 V 0.859129 2.467436 95 V 0.866606 2.758942 96 V 0.882314 2.477192 97 V 0.888055 2.763392 98 V 0.891083 2.716572 99 V 0.897255 2.421024 100 V 0.904018 2.640364 101 V 0.919497 2.645936 102 V 0.950559 2.581708 103 V 0.962273 2.723195 104 V 0.973374 2.502524 105 V 0.985593 2.702042 106 V 1.011348 2.626727 107 V 1.053447 2.444040 108 V 1.076150 2.863333 109 V 1.120416 2.670432 110 V 1.129688 2.448647 111 V 1.140317 2.491328 112 V 1.148130 2.912233 113 V 1.199616 2.731643 114 V 1.202993 2.409970 115 V 1.251525 2.443008 116 V 1.289995 2.615595 117 V 1.314311 3.087556 118 V 1.329351 2.513826 119 V 1.399908 2.550915 120 V 1.415026 2.593781 121 V 1.441399 2.613871 122 V 1.462974 2.614753 123 V 1.486730 2.665766 124 V 1.533140 2.751287 125 V 1.563922 2.815502 126 V 1.584134 2.784677 127 V 1.628998 2.826436 128 V 1.644049 2.794697 129 V 1.679810 2.874998 130 V 1.732440 2.883949 131 V 1.746837 2.873337 132 V 1.759795 3.108736 133 V 1.792183 3.008110 134 V 1.857995 3.081146 135 V 1.870874 3.167682 136 V 1.893844 3.375131 137 V 1.898630 3.265930 138 V 1.944176 3.272804 139 V 1.961288 3.454031 140 V 1.963131 3.440115 141 V 1.988861 3.731134 142 V 2.013172 3.677477 143 V 2.015466 3.676540 144 V 2.023237 3.500501 145 V 2.059286 3.569055 146 V 2.077825 3.498393 147 V 2.098829 3.469728 148 V 2.113560 3.535497 149 V 2.181179 3.674531 150 V 2.183684 3.631477 151 V 2.237858 3.551354 152 V 2.261899 3.625819 153 V 2.278272 3.581077 154 V 2.279649 3.534013 155 V 2.316297 3.724535 156 V 2.318617 3.591505 157 V 2.372407 3.754127 158 V 2.414595 3.847205 159 V 2.448602 3.809402 160 V 2.459897 3.794912 161 V 2.464053 3.874368 162 V 2.482317 3.840115 163 V 2.510902 4.035257 164 V 2.550375 3.953467 165 V 2.590761 4.382731 166 V 2.633652 4.414833 167 V 2.648761 4.252938 168 V 2.674128 4.230544 169 V 2.691906 4.389536 170 V 2.701521 4.314789 171 V 2.754778 4.306904 172 V 2.767558 4.287506 173 V 2.803486 4.638588 174 V 2.888700 4.501847 175 V 2.896759 4.660126 176 V 2.943395 4.756897 177 V 3.132761 4.935404 178 V 3.137581 4.878474 179 V 4.011840 10.923803 180 V 4.124337 10.774017 181 V 4.127738 10.127320 182 V 4.223112 10.317841 183 V 4.288375 10.231881 184 V 4.360774 10.435679 185 V 4.379932 10.329939 186 V 4.448627 10.394589 187 V 4.509002 10.502695 188 V 4.603268 10.567501 189 V 4.870977 11.529761 Total kinetic energy from orbitals= 4.958692562618D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.472 -0.005 175.997 -16.888 0.000 166.127 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001570 0.000001350 -0.000000591 2 6 0.000002913 0.000000154 0.000000816 3 6 -0.000001115 0.000001233 -0.000000257 4 6 0.000001090 -0.000000323 -0.000000182 5 6 -0.000001282 0.000000059 -0.000004782 6 6 0.000002204 -0.000001696 0.000002775 7 1 0.000001813 0.000000083 0.000000081 8 1 -0.000001132 -0.000000267 -0.000001955 9 1 0.000000271 0.000000033 -0.000002000 10 1 -0.000000233 -0.000000040 -0.000001371 11 1 0.000001707 0.000000183 -0.000000116 12 1 0.000002232 -0.000000193 0.000000534 13 1 -0.000000665 0.000000074 -0.000001384 14 1 -0.000001347 -0.000000137 -0.000001188 15 6 -0.000010055 0.000004296 0.000012973 16 6 -0.000005688 -0.000006443 0.000007891 17 6 0.000011562 -0.000015953 -0.000005618 18 1 -0.000005362 -0.000000479 -0.000001654 19 1 0.000000449 -0.000000826 0.000001725 20 1 0.000000573 -0.000001676 0.000003356 21 1 0.000002863 0.000001259 0.000000522 22 8 0.000007856 0.000013336 -0.000004349 23 8 -0.000007085 0.000005972 -0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015953 RMS 0.000004442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012887 RMS 0.000002166 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03233 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26720 0.28151 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32653 Eigenvalues --- 0.32770 0.33124 0.34547 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40527 Eigenvalues --- 0.42061 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 D90 1 -0.54416 -0.54414 -0.16000 0.15998 0.14215 D84 D53 D1 D11 D41 1 -0.14212 -0.12528 0.12528 -0.11899 0.11899 RFO step: Lambda0=2.961173841D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008939 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R7 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34824 0.00000 0.00000 0.00008 0.00008 4.34833 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 4.42182 0.00000 0.00000 0.00017 0.00017 4.42199 R18 4.42223 0.00000 0.00000 -0.00024 -0.00024 4.42199 R19 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63217 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R27 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A9 1.73631 0.00000 0.00000 -0.00005 -0.00005 1.73626 A10 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A11 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A12 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A15 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A16 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A19 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A20 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A21 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A22 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A23 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A24 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A27 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A28 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A31 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A32 1.77310 0.00000 0.00000 0.00002 0.00002 1.77312 A33 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A34 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A35 1.78477 0.00000 0.00000 0.00007 0.00007 1.78483 A36 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A37 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A38 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A41 1.78479 0.00000 0.00000 0.00005 0.00005 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A44 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A45 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A48 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A49 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.87256 0.00001 0.00000 0.00005 0.00005 1.87260 A51 1.81547 0.00000 0.00000 -0.00006 -0.00006 1.81541 A52 1.81531 0.00000 0.00000 0.00010 0.00010 1.81541 A53 1.84721 -0.00001 0.00000 0.00001 0.00001 1.84721 A54 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 D1 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D2 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98724 D3 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D4 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D5 -0.09526 0.00000 0.00000 0.00006 0.00006 -0.09520 D6 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D7 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D9 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D12 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D13 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D14 3.00540 0.00000 0.00000 -0.00006 -0.00006 3.00534 D15 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D16 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D17 1.21342 0.00000 0.00000 0.00001 0.00001 1.21342 D18 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D19 -0.96154 0.00000 0.00000 0.00001 0.00001 -0.96153 D20 0.99660 0.00000 0.00000 -0.00009 -0.00009 0.99651 D21 -3.03976 0.00000 0.00000 -0.00010 -0.00010 -3.03987 D22 -1.00132 0.00000 0.00000 -0.00013 -0.00013 -1.00145 D23 -1.12697 0.00000 0.00000 -0.00009 -0.00009 -1.12706 D24 1.11985 0.00000 0.00000 -0.00010 -0.00010 1.11975 D25 -3.12489 0.00000 0.00000 -0.00013 -0.00013 -3.12502 D26 3.11074 0.00000 0.00000 -0.00008 -0.00008 3.11066 D27 -0.92563 0.00000 0.00000 -0.00009 -0.00009 -0.92572 D28 1.11282 0.00000 0.00000 -0.00012 -0.00012 1.11270 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 2.09730 0.00000 0.00000 0.00002 0.00002 2.09732 D31 -2.16734 0.00000 0.00000 0.00002 0.00002 -2.16732 D32 -2.09734 0.00000 0.00000 0.00002 0.00002 -2.09732 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D35 2.16729 0.00000 0.00000 0.00002 0.00002 2.16732 D36 -2.01856 0.00000 0.00000 0.00002 0.00002 -2.01855 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 0.61976 0.00000 0.00000 0.00004 0.00004 0.61980 D39 -1.57375 0.00000 0.00000 0.00004 0.00004 -1.57371 D40 2.64952 0.00000 0.00000 0.00004 0.00004 2.64956 D41 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D42 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D43 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D44 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D45 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D46 2.96120 0.00000 0.00000 -0.00001 -0.00001 2.96120 D47 2.72542 0.00000 0.00000 0.00000 0.00000 2.72542 D48 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D49 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D50 1.57369 0.00000 0.00000 0.00002 0.00002 1.57371 D51 -0.61981 0.00000 0.00000 0.00001 0.00001 -0.61980 D52 -2.64958 0.00000 0.00000 0.00002 0.00002 -2.64956 D53 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D54 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D55 2.98723 0.00000 0.00000 0.00002 0.00002 2.98724 D56 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D57 1.15238 0.00000 0.00000 -0.00003 -0.00003 1.15234 D58 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D59 1.12714 0.00000 0.00000 -0.00009 -0.00009 1.12706 D60 -1.11970 0.00000 0.00000 -0.00005 -0.00005 -1.11975 D61 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D62 -0.99643 0.00000 0.00000 -0.00008 -0.00008 -0.99651 D63 3.03991 0.00000 0.00000 -0.00005 -0.00005 3.03987 D64 1.00148 0.00000 0.00000 -0.00003 -0.00003 1.00145 D65 -3.11057 0.00000 0.00000 -0.00009 -0.00009 -3.11066 D66 0.92578 0.00000 0.00000 -0.00006 -0.00006 0.92572 D67 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D68 -0.34145 0.00000 0.00000 -0.00004 -0.00004 -0.34149 D69 0.34156 0.00000 0.00000 -0.00007 -0.00007 0.34149 D70 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D71 -1.77300 0.00000 0.00000 0.00015 0.00015 -1.77285 D72 1.91778 0.00000 0.00000 0.00016 0.00016 1.91794 D73 1.77275 0.00000 0.00000 0.00010 0.00010 1.77285 D74 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D75 -2.59256 0.00000 0.00000 0.00016 0.00016 -2.59239 D76 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D77 2.59233 0.00000 0.00000 0.00006 0.00006 2.59239 D78 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D79 0.64756 0.00000 0.00000 0.00001 0.00001 0.64757 D80 -1.28042 0.00000 0.00000 0.00001 0.00001 -1.28041 D81 2.44524 0.00000 0.00000 0.00009 0.00009 2.44533 D82 -2.16078 0.00000 0.00000 0.00012 0.00012 -2.16065 D83 -0.18732 0.00000 0.00000 0.00015 0.00015 -0.18717 D84 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D85 -0.64761 0.00000 0.00000 0.00004 0.00004 -0.64757 D86 1.28040 0.00000 0.00000 0.00001 0.00001 1.28041 D87 -2.44533 0.00000 0.00000 0.00001 0.00001 -2.44533 D88 2.16089 0.00000 0.00000 -0.00024 -0.00024 2.16065 D89 0.18743 0.00000 0.00000 -0.00027 -0.00027 0.18717 D90 -2.47148 0.00000 0.00000 -0.00026 -0.00026 -2.47174 D91 -1.78292 0.00000 0.00000 -0.00033 -0.00033 -1.78325 D92 2.37632 0.00000 0.00000 -0.00029 -0.00029 2.37604 D93 0.30175 0.00000 0.00000 -0.00031 -0.00031 0.30144 D94 1.78287 0.00000 0.00000 0.00038 0.00038 1.78325 D95 -2.37640 0.00000 0.00000 0.00036 0.00036 -2.37604 D96 -0.30180 0.00000 0.00000 0.00036 0.00036 -0.30144 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-3.474782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,15) 2.301 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,18) 2.3399 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3401 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6689 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9997 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3148 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9484 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.1918 -DE/DX = 0.0 ! ! A9 A(8,2,16) 99.4833 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8253 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0578 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1649 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1841 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9629 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.324 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1842 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.9627 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0585 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1645 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3237 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6693 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9493 -DE/DX = 0.0 ! ! A24 A(4,5,15) 94.1904 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0006 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.3161 -DE/DX = 0.0 ! ! A27 A(11,5,15) 99.4782 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5414 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7621 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1307 -DE/DX = 0.0 ! ! A31 A(4,13,18) 101.5919 -DE/DX = 0.0 ! ! A32 A(3,14,19) 101.5912 -DE/DX = 0.0 ! ! A33 A(5,15,16) 107.0509 -DE/DX = 0.0 ! ! A34 A(5,15,18) 88.5809 -DE/DX = 0.0 ! ! A35 A(5,15,22) 102.2596 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2496 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.95 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.4632 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.0504 -DE/DX = 0.0 ! ! A40 A(2,16,19) 88.5843 -DE/DX = 0.0 ! ! A41 A(2,16,23) 102.2608 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2474 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.95 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4631 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5844 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8908 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.563 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.5603 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2897 -DE/DX = 0.0 ! ! A51 A(13,18,15) 104.0186 -DE/DX = 0.0 ! ! A52 A(14,19,16) 104.0094 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8372 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2884 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1571 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.0232 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0124 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4579 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 99.6761 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0032 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.7525 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7564 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5393 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2723 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.1548 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.1967 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.9918 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.5811 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.5236 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -169.6648 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.092 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.101 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1656 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3712 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -64.5706 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 64.1628 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -179.0428 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 178.2321 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -53.0345 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 63.7599 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1665 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.1792 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.1686 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0006 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.6538 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.1768 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6552 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0009 -DE/DX = 0.0 ! ! D38 D(2,3,14,19) 35.5096 -DE/DX = 0.0 ! ! D39 D(4,3,14,19) -90.1691 -DE/DX = 0.0 ! ! D40 D(9,3,14,19) 151.8063 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 31.5403 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -172.1902 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) -69.5233 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -89.2719 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 66.9976 -DE/DX = 0.0 ! ! D46 D(10,4,5,15) 169.6645 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) 156.1553 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -47.5751 -DE/DX = 0.0 ! ! D49 D(13,4,5,15) 55.0917 -DE/DX = 0.0 ! ! D50 D(3,4,13,18) 90.1659 -DE/DX = 0.0 ! ! D51 D(5,4,13,18) -35.5125 -DE/DX = 0.0 ! ! D52 D(10,4,13,18) -151.8097 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.2845 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 161.0139 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 171.1554 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 5.4538 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 66.0263 -DE/DX = 0.0 ! ! D58 D(15,5,6,12) -99.6753 -DE/DX = 0.0 ! ! D59 D(4,5,15,16) 64.5806 -DE/DX = 0.0 ! ! D60 D(4,5,15,18) -64.1539 -DE/DX = 0.0 ! ! D61 D(4,5,15,22) 179.0524 -DE/DX = 0.0 ! ! D62 D(6,5,15,16) -57.0912 -DE/DX = 0.0 ! ! D63 D(6,5,15,18) 174.1742 -DE/DX = 0.0 ! ! D64 D(6,5,15,22) 57.3806 -DE/DX = 0.0 ! ! D65 D(11,5,15,16) -178.2223 -DE/DX = 0.0 ! ! D66 D(11,5,15,18) 53.0431 -DE/DX = 0.0 ! ! D67 D(11,5,15,22) -63.7505 -DE/DX = 0.0 ! ! D68 D(4,13,18,15) -19.5639 -DE/DX = 0.0 ! ! D69 D(3,14,19,16) 19.57 -DE/DX = 0.0 ! ! D70 D(5,15,16,2) -0.0056 -DE/DX = 0.0 ! ! D71 D(5,15,16,19) -101.5852 -DE/DX = 0.0 ! ! D72 D(5,15,16,23) 109.8809 -DE/DX = 0.0 ! ! D73 D(18,15,16,2) 101.5708 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) -0.0087 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5427 -DE/DX = 0.0 ! ! D76 D(22,15,16,2) -109.8909 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5295 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) -0.0044 -DE/DX = 0.0 ! ! D79 D(5,15,18,13) 37.1026 -DE/DX = 0.0 ! ! D80 D(16,15,18,13) -73.3627 -DE/DX = 0.0 ! ! D81 D(22,15,18,13) 140.1017 -DE/DX = 0.0 ! ! D82 D(5,15,22,17) -123.8033 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.7326 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.6164 -DE/DX = 0.0 ! ! D85 D(2,16,19,14) -37.1052 -DE/DX = 0.0 ! ! D86 D(15,16,19,14) 73.3617 -DE/DX = 0.0 ! ! D87 D(23,16,19,14) -140.1073 -DE/DX = 0.0 ! ! D88 D(2,16,23,17) 123.8099 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.7391 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6053 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.1537 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.1534 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.2891 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.1509 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.1576 -DE/DX = 0.0 ! ! D96 D(22,17,23,16) -17.2916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813634 -0.705891 1.466665 2 6 0 1.102894 -1.366412 0.286792 3 6 0 2.082789 -0.778684 -0.707435 4 6 0 2.082723 0.778979 -0.707236 5 6 0 1.102752 1.366371 0.287114 6 6 0 0.813528 0.705543 1.466819 7 1 0 0.370345 -1.245637 2.299675 8 1 0 0.964141 -2.445364 0.238096 9 1 0 3.087841 -1.139720 -0.449140 10 1 0 3.087742 1.140036 -0.448839 11 1 0 0.963816 2.445309 0.238629 12 1 0 0.370147 1.245044 2.299939 13 1 0 1.882824 1.172034 -1.713146 14 1 0 1.882908 -1.171503 -1.713441 15 6 0 -0.755766 0.691737 -0.889892 16 6 0 -0.755764 -0.691660 -0.889971 17 6 0 -2.587511 -0.000012 0.207403 18 1 0 -0.450526 1.346343 -1.694721 19 1 0 -0.450635 -1.346142 -1.694947 20 1 0 -3.494498 -0.000013 -0.422966 21 1 0 -2.856058 -0.000068 1.267486 22 8 0 -1.797142 1.144018 -0.082985 23 8 0 -1.797073 -1.144036 -0.083038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.518484 1.514631 0.000000 4 C 2.922545 2.559465 1.557663 0.000000 5 C 2.401916 2.732783 2.559465 1.514630 0.000000 6 C 1.411434 2.401915 2.922556 2.518484 1.382768 7 H 1.087077 2.145440 3.491879 4.009092 3.377781 8 H 2.134901 1.088927 2.218834 3.541365 3.814569 9 H 3.005085 2.129084 1.098723 2.181349 3.280723 10 H 3.499738 3.280710 2.181350 1.098724 2.129094 11 H 3.385364 3.814561 3.541365 2.218844 1.088927 12 H 2.167296 3.377778 4.009104 3.491881 2.145436 13 H 3.844602 3.324417 2.203802 1.098320 2.155764 14 H 3.387214 2.155770 1.098320 2.203805 3.324405 15 C 3.157490 3.012504 3.202003 2.845697 2.300992 16 C 2.831421 2.301015 2.845747 3.202059 3.012491 17 C 3.694833 3.936044 4.822340 4.822290 3.935911 18 H 3.975440 3.701155 3.450820 2.777477 2.518083 19 H 3.464692 2.518165 2.777666 3.451031 3.701257 20 H 4.756992 4.848383 5.638562 5.638531 4.848291 21 H 3.742258 4.301390 5.375757 5.375686 4.301216 22 O 3.555240 3.853466 4.374995 3.946682 2.931859 23 O 3.067465 2.931899 3.946731 4.374977 3.853329 6 7 8 9 10 6 C 0.000000 7 H 2.167294 0.000000 8 H 3.385360 2.458057 0.000000 9 H 3.499771 3.866780 2.585943 0.000000 10 H 3.005092 4.542027 4.223346 2.279756 0.000000 11 H 2.134906 4.268864 4.890673 4.223380 2.586003 12 H 1.087077 2.490681 4.268857 4.542070 3.866798 13 H 3.387209 4.922952 4.211519 2.897237 1.746804 14 H 3.844597 4.289341 2.505065 1.746806 2.897250 15 C 2.831424 3.898061 3.751245 4.280399 3.894619 16 C 3.157422 3.427660 2.702977 3.894662 4.280449 17 C 3.694726 3.831200 4.312183 5.825771 5.825707 18 H 3.464649 4.831914 4.484875 4.500225 3.756877 19 H 3.975460 4.079352 2.635628 3.757054 4.500442 20 H 4.756909 4.888902 5.127983 6.680330 6.680289 21 H 3.742123 3.609229 4.651133 6.290910 6.290816 22 O 3.067532 4.010676 4.539982 5.404867 4.898567 23 O 3.555030 3.222630 3.069346 4.898616 5.404832 11 12 13 14 15 11 H 0.000000 12 H 2.458064 0.000000 13 H 2.505041 4.289333 0.000000 14 H 4.211489 4.922943 2.343537 0.000000 15 C 2.702876 3.427660 2.805457 3.333541 0.000000 16 C 3.751169 3.897951 3.333635 2.805520 1.383397 17 C 4.311901 3.831007 5.004607 5.004666 2.244518 18 H 2.635514 4.079347 2.339924 3.432902 1.081402 19 H 4.484918 4.831878 3.433158 2.340142 2.212277 20 H 5.127755 4.888748 5.652774 5.652805 2.863074 21 H 4.650791 3.608970 5.719702 5.719789 3.089353 22 O 3.069150 3.222681 4.024967 4.643575 1.392882 23 O 4.539755 4.010377 4.643606 4.025075 2.259512 16 17 18 19 20 16 C 0.000000 17 C 2.244528 0.000000 18 H 2.212295 3.161875 0.000000 19 H 1.081405 3.161841 2.692485 0.000000 20 H 2.863064 1.104532 3.563117 3.563019 0.000000 21 H 3.089362 1.093569 4.046489 4.046478 1.806996 22 O 2.259515 1.420497 2.109977 3.257668 2.074949 23 O 1.392878 1.420542 3.257714 2.109975 2.074992 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062529 2.288054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813634 0.705891 1.466665 2 6 0 -1.102894 1.366412 0.286792 3 6 0 -2.082789 0.778684 -0.707435 4 6 0 -2.082723 -0.778979 -0.707236 5 6 0 -1.102752 -1.366371 0.287114 6 6 0 -0.813528 -0.705543 1.466819 7 1 0 -0.370345 1.245637 2.299675 8 1 0 -0.964141 2.445364 0.238096 9 1 0 -3.087841 1.139720 -0.449140 10 1 0 -3.087742 -1.140036 -0.448839 11 1 0 -0.963816 -2.445309 0.238629 12 1 0 -0.370147 -1.245044 2.299939 13 1 0 -1.882824 -1.172034 -1.713146 14 1 0 -1.882908 1.171503 -1.713441 15 6 0 0.755766 -0.691737 -0.889892 16 6 0 0.755764 0.691660 -0.889971 17 6 0 2.587511 0.000012 0.207403 18 1 0 0.450526 -1.346343 -1.694721 19 1 0 0.450635 1.346142 -1.694947 20 1 0 3.494498 0.000013 -0.422966 21 1 0 2.856058 0.000068 1.267486 22 8 0 1.797142 -1.144018 -0.082985 23 8 0 1.797073 1.144036 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534586 0.9990842 0.9274537 1|1| IMPERIAL COLLEGE-CHWS-107|FTS|RB3LYP|6-31G(d)|C9H12O2|QL2415|21-N ov-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.81 3634,-0.705891,1.466665|C,1.102894,-1.366412,0.286792|C,2.082789,-0.77 8684,-0.707435|C,2.082723,0.778979,-0.707236|C,1.102752,1.366371,0.287 114|C,0.813528,0.705543,1.466819|H,0.370345,-1.245637,2.299675|H,0.964 141,-2.445364,0.238096|H,3.087841,-1.13972,-0.44914|H,3.087742,1.14003 6,-0.448839|H,0.963816,2.445309,0.238629|H,0.370147,1.245044,2.299939| H,1.882824,1.172034,-1.713146|H,1.882908,-1.171503,-1.713441|C,-0.7557 66,0.691737,-0.889892|C,-0.755764,-0.69166,-0.889971|C,-2.587511,-0.00 0012,0.207403|H,-0.450526,1.346343,-1.694721|H,-0.450635,-1.346142,-1. 694947|H,-3.494498,-0.000013,-0.422966|H,-2.856058,-0.000068,1.267486| O,-1.797142,1.144018,-0.082985|O,-1.797073,-1.144036,-0.083038||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.001e-009|RMSF=4.44 2e-006|Dipole=0.0502477,0.0000804,-0.4265674|Polar=0.,0.,0.,0.,0.,0.|Q uadrupole=0.3304291,-1.7112726,1.3808435,0.000059,-2.0993714,-0.000108 |PG=C01 [X(C9H12O2)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 10 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 19:21:25 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\ql2415\Desktop\computational\Ex2\endo\endo_orbital.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.813634,-0.705891,1.466665 C,0,1.102894,-1.366412,0.286792 C,0,2.082789,-0.778684,-0.707435 C,0,2.082723,0.778979,-0.707236 C,0,1.102752,1.366371,0.287114 C,0,0.813528,0.705543,1.466819 H,0,0.370345,-1.245637,2.299675 H,0,0.964141,-2.445364,0.238096 H,0,3.087841,-1.13972,-0.44914 H,0,3.087742,1.140036,-0.448839 H,0,0.963816,2.445309,0.238629 H,0,0.370147,1.245044,2.299939 H,0,1.882824,1.172034,-1.713146 H,0,1.882908,-1.171503,-1.713441 C,0,-0.755766,0.691737,-0.889892 C,0,-0.755764,-0.69166,-0.889971 C,0,-2.587511,-0.000012,0.207403 H,0,-0.450526,1.346343,-1.694721 H,0,-0.450635,-1.346142,-1.694947 H,0,-3.494498,-0.000013,-0.422966 H,0,-2.856058,-0.000068,1.267486 O,0,-1.797142,1.144018,-0.082985 O,0,-1.797073,-1.144036,-0.083038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.301 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,18) 2.3399 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1307 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6689 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9997 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3148 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9484 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.1918 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 99.4833 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8253 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.0578 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.1649 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1841 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9629 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.324 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8254 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1842 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.9627 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0585 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.1645 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3237 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9493 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 94.1904 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.0006 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.3161 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 99.4782 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5414 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7621 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1307 calculate D2E/DX2 analytically ! ! A31 A(4,13,18) 101.5919 calculate D2E/DX2 analytically ! ! A32 A(3,14,19) 101.5912 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 107.0509 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 88.5809 calculate D2E/DX2 analytically ! ! A35 A(5,15,22) 102.2596 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.2496 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.95 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.4632 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.0504 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 88.5843 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 102.2608 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2474 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.95 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4631 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5844 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8904 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.8908 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.563 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.5603 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2897 calculate D2E/DX2 analytically ! ! A51 A(13,18,15) 104.0186 calculate D2E/DX2 analytically ! ! A52 A(14,19,16) 104.0094 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8372 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2884 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1571 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -66.0232 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -161.0124 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.4579 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 99.6761 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0032 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.7525 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.7564 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.5393 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 89.2723 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.1548 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.1967 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -66.9918 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 47.5811 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.5236 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -169.6648 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.092 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.101 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.1656 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.3712 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -64.5706 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 64.1628 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -179.0428 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 178.2321 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -53.0345 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 63.7599 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0015 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1665 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.1792 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.1686 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0006 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.6538 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.1768 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.6552 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0009 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,19) 35.5096 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,19) -90.1691 calculate D2E/DX2 analytically ! ! D40 D(9,3,14,19) 151.8063 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 31.5403 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -172.1902 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) -69.5233 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -89.2719 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 66.9976 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,15) 169.6645 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) 156.1553 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -47.5751 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,15) 55.0917 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,18) 90.1659 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,18) -35.5125 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,18) -151.8097 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.2845 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 161.0139 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 171.1554 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 5.4538 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 66.0263 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,12) -99.6753 calculate D2E/DX2 analytically ! ! D59 D(4,5,15,16) 64.5806 calculate D2E/DX2 analytically ! ! D60 D(4,5,15,18) -64.1539 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,22) 179.0524 calculate D2E/DX2 analytically ! ! D62 D(6,5,15,16) -57.0912 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,18) 174.1742 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,22) 57.3806 calculate D2E/DX2 analytically ! ! D65 D(11,5,15,16) -178.2223 calculate D2E/DX2 analytically ! ! D66 D(11,5,15,18) 53.0431 calculate D2E/DX2 analytically ! ! D67 D(11,5,15,22) -63.7505 calculate D2E/DX2 analytically ! ! D68 D(4,13,18,15) -19.5639 calculate D2E/DX2 analytically ! ! D69 D(3,14,19,16) 19.57 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,2) -0.0056 calculate D2E/DX2 analytically ! ! D71 D(5,15,16,19) -101.5852 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,23) 109.8809 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,2) 101.5708 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) -0.0087 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5427 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,2) -109.8909 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5295 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) -0.0044 calculate D2E/DX2 analytically ! ! D79 D(5,15,18,13) 37.1026 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,13) -73.3627 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,13) 140.1017 calculate D2E/DX2 analytically ! ! D82 D(5,15,22,17) -123.8033 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.7326 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.6164 calculate D2E/DX2 analytically ! ! D85 D(2,16,19,14) -37.1052 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,14) 73.3617 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,14) -140.1073 calculate D2E/DX2 analytically ! ! D88 D(2,16,23,17) 123.8099 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.7391 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6053 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.1537 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.1534 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.2891 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.1509 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.1576 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.2916 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813634 -0.705891 1.466665 2 6 0 1.102894 -1.366412 0.286792 3 6 0 2.082789 -0.778684 -0.707435 4 6 0 2.082723 0.778979 -0.707236 5 6 0 1.102752 1.366371 0.287114 6 6 0 0.813528 0.705543 1.466819 7 1 0 0.370345 -1.245637 2.299675 8 1 0 0.964141 -2.445364 0.238096 9 1 0 3.087841 -1.139720 -0.449140 10 1 0 3.087742 1.140036 -0.448839 11 1 0 0.963816 2.445309 0.238629 12 1 0 0.370147 1.245044 2.299939 13 1 0 1.882824 1.172034 -1.713146 14 1 0 1.882908 -1.171503 -1.713441 15 6 0 -0.755766 0.691737 -0.889892 16 6 0 -0.755764 -0.691660 -0.889971 17 6 0 -2.587511 -0.000012 0.207403 18 1 0 -0.450526 1.346343 -1.694721 19 1 0 -0.450635 -1.346142 -1.694947 20 1 0 -3.494498 -0.000013 -0.422966 21 1 0 -2.856058 -0.000068 1.267486 22 8 0 -1.797142 1.144018 -0.082985 23 8 0 -1.797073 -1.144036 -0.083038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.518484 1.514631 0.000000 4 C 2.922545 2.559465 1.557663 0.000000 5 C 2.401916 2.732783 2.559465 1.514630 0.000000 6 C 1.411434 2.401915 2.922556 2.518484 1.382768 7 H 1.087077 2.145440 3.491879 4.009092 3.377781 8 H 2.134901 1.088927 2.218834 3.541365 3.814569 9 H 3.005085 2.129084 1.098723 2.181349 3.280723 10 H 3.499738 3.280710 2.181350 1.098724 2.129094 11 H 3.385364 3.814561 3.541365 2.218844 1.088927 12 H 2.167296 3.377778 4.009104 3.491881 2.145436 13 H 3.844602 3.324417 2.203802 1.098320 2.155764 14 H 3.387214 2.155770 1.098320 2.203805 3.324405 15 C 3.157490 3.012504 3.202003 2.845697 2.300992 16 C 2.831421 2.301015 2.845747 3.202059 3.012491 17 C 3.694833 3.936044 4.822340 4.822290 3.935911 18 H 3.975440 3.701155 3.450820 2.777477 2.518083 19 H 3.464692 2.518165 2.777666 3.451031 3.701257 20 H 4.756992 4.848383 5.638562 5.638531 4.848291 21 H 3.742258 4.301390 5.375757 5.375686 4.301216 22 O 3.555240 3.853466 4.374995 3.946682 2.931859 23 O 3.067465 2.931899 3.946731 4.374977 3.853329 6 7 8 9 10 6 C 0.000000 7 H 2.167294 0.000000 8 H 3.385360 2.458057 0.000000 9 H 3.499771 3.866780 2.585943 0.000000 10 H 3.005092 4.542027 4.223346 2.279756 0.000000 11 H 2.134906 4.268864 4.890673 4.223380 2.586003 12 H 1.087077 2.490681 4.268857 4.542070 3.866798 13 H 3.387209 4.922952 4.211519 2.897237 1.746804 14 H 3.844597 4.289341 2.505065 1.746806 2.897250 15 C 2.831424 3.898061 3.751245 4.280399 3.894619 16 C 3.157422 3.427660 2.702977 3.894662 4.280449 17 C 3.694726 3.831200 4.312183 5.825771 5.825707 18 H 3.464649 4.831914 4.484875 4.500225 3.756877 19 H 3.975460 4.079352 2.635628 3.757054 4.500442 20 H 4.756909 4.888902 5.127983 6.680330 6.680289 21 H 3.742123 3.609229 4.651133 6.290910 6.290816 22 O 3.067532 4.010676 4.539982 5.404867 4.898567 23 O 3.555030 3.222630 3.069346 4.898616 5.404832 11 12 13 14 15 11 H 0.000000 12 H 2.458064 0.000000 13 H 2.505041 4.289333 0.000000 14 H 4.211489 4.922943 2.343537 0.000000 15 C 2.702876 3.427660 2.805457 3.333541 0.000000 16 C 3.751169 3.897951 3.333635 2.805520 1.383397 17 C 4.311901 3.831007 5.004607 5.004666 2.244518 18 H 2.635514 4.079347 2.339924 3.432902 1.081402 19 H 4.484918 4.831878 3.433158 2.340142 2.212277 20 H 5.127755 4.888748 5.652774 5.652805 2.863074 21 H 4.650791 3.608970 5.719702 5.719789 3.089353 22 O 3.069150 3.222681 4.024967 4.643575 1.392882 23 O 4.539755 4.010377 4.643606 4.025075 2.259512 16 17 18 19 20 16 C 0.000000 17 C 2.244528 0.000000 18 H 2.212295 3.161875 0.000000 19 H 1.081405 3.161841 2.692485 0.000000 20 H 2.863064 1.104532 3.563117 3.563019 0.000000 21 H 3.089362 1.093569 4.046489 4.046478 1.806996 22 O 2.259515 1.420497 2.109977 3.257668 2.074949 23 O 1.392878 1.420542 3.257714 2.109975 2.074992 21 22 23 21 H 0.000000 22 O 2.062525 0.000000 23 O 2.062529 2.288054 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813634 0.705891 1.466665 2 6 0 -1.102894 1.366412 0.286792 3 6 0 -2.082789 0.778684 -0.707435 4 6 0 -2.082723 -0.778979 -0.707236 5 6 0 -1.102752 -1.366371 0.287114 6 6 0 -0.813528 -0.705543 1.466819 7 1 0 -0.370345 1.245637 2.299675 8 1 0 -0.964141 2.445364 0.238096 9 1 0 -3.087841 1.139720 -0.449140 10 1 0 -3.087742 -1.140036 -0.448839 11 1 0 -0.963816 -2.445309 0.238629 12 1 0 -0.370147 -1.245044 2.299939 13 1 0 -1.882824 -1.172034 -1.713146 14 1 0 -1.882908 1.171503 -1.713441 15 6 0 0.755766 -0.691737 -0.889892 16 6 0 0.755764 0.691660 -0.889971 17 6 0 2.587511 0.000012 0.207403 18 1 0 0.450526 -1.346343 -1.694721 19 1 0 0.450635 1.346142 -1.694947 20 1 0 3.494498 0.000013 -0.422966 21 1 0 2.856058 0.000068 1.267486 22 8 0 1.797142 -1.144018 -0.082985 23 8 0 1.797073 1.144036 -0.083038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534586 0.9990842 0.9274537 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537545435644 1.333940662417 2.771595293916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537545435644 1.333940662417 2.771595293916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537545435644 1.333940662417 2.771595293916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537545435644 1.333940662417 2.771595293916 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084167641438 2.582144446666 0.541958452330 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 -2.084167641438 2.582144446666 0.541958452330 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 -2.084167641438 2.582144446666 0.541958452330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084167641438 2.582144446666 0.541958452330 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.935900808537 1.471499449549 -1.336858291591 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 -3.935900808537 1.471499449549 -1.336858291591 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 -3.935900808537 1.471499449549 -1.336858291591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.935900808537 1.471499449549 -1.336858291591 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935776028610 -1.472057027778 -1.336482236090 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 C4 Shell 14 SP 3 bf 47 - 50 -3.935776028610 -1.472057027778 -1.336482236090 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 C4 Shell 15 SP 1 bf 51 - 54 -3.935776028610 -1.472057027778 -1.336482236090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935776028610 -1.472057027778 -1.336482236090 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.083899198567 -2.582067003935 0.542566944145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.083899198567 -2.582067003935 0.542566944145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.083899198567 -2.582067003935 0.542566944145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.083899198567 -2.582067003935 0.542566944145 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.537345072116 -1.333283052222 2.771886311740 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 C6 Shell 22 SP 3 bf 77 - 80 -1.537345072116 -1.333283052222 2.771886311740 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 C6 Shell 23 SP 1 bf 81 - 84 -1.537345072116 -1.333283052222 2.771886311740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.537345072116 -1.333283052222 2.771886311740 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699850648022 2.353912800244 4.345756059871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699850648022 2.353912800244 4.345756059871 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.821962511499 4.621068242362 0.449936348563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.821962511499 4.621068242362 0.449936348563 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.835173851290 2.153758576236 -0.848751480097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.835173851290 2.153758576236 -0.848751480097 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.834986683512 -2.154355913563 -0.848182672531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.834986683512 -2.154355913563 -0.848182672531 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821348168392 -4.620964333125 0.450943572592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821348168392 -4.620964333125 0.450943572592 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.699476389502 -2.352792174130 4.346254947570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.699476389502 -2.352792174130 4.346254947570 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.558021649736 -2.214823325496 -3.237376650421 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.558021649736 -2.214823325496 -3.237376650421 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.558180473997 2.213819786786 -3.237934119631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.558180473997 2.213819786786 -3.237934119631 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428190809350 -1.307193434796 -1.681652052619 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 42 SP 3 bf 108 - 111 1.428190809350 -1.307193434796 -1.681652052619 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 43 SP 1 bf 112 - 115 1.428190809350 -1.307193434796 -1.681652052619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428190809350 -1.307193434796 -1.681652052619 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428186978384 1.307048028259 -1.681801340983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428186978384 1.307048028259 -1.681801340983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428186978384 1.307048028259 -1.681801340983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428186978384 1.307048028259 -1.681801340983 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.889687178874 0.000022796110 0.391934984366 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 C17 Shell 50 SP 3 bf 138 - 141 4.889687178874 0.000022796110 0.391934984366 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 C17 Shell 51 SP 1 bf 142 - 145 4.889687178874 0.000022796110 0.391934984366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.889687178874 0.000022796110 0.391934984366 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.851370828924 -2.544219511106 -3.202558446423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 0.851370828924 -2.544219511106 -3.202558446423 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851576708812 2.543839755801 -3.202985524529 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851576708812 2.543839755801 -3.202985524529 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 6.603644214962 0.000024719610 -0.799289788295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 6.603644214962 0.000024719610 -0.799289788295 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.397167462680 0.000128630773 2.395201532494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.397167462680 0.000128630773 2.395201532494 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396106267552 -2.161880621126 -0.156818807910 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 O22 Shell 62 SP 3 bf 161 - 164 3.396106267552 -2.161880621126 -0.156818807910 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 O22 Shell 63 SP 1 bf 165 - 168 3.396106267552 -2.161880621126 -0.156818807910 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396106267552 -2.161880621126 -0.156818807910 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.395975791248 2.161914816125 -0.156918963395 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 O23 Shell 66 SP 3 bf 176 - 179 3.395975791248 2.161914816125 -0.156918963395 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 O23 Shell 67 SP 1 bf 180 - 183 3.395975791248 2.161914816125 -0.156918963395 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.395975791248 2.161914816125 -0.156918963395 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1503486031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_orbital.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) = -500.490586532 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-13 9.95D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01135 Alpha virt. eigenvalues -- 1.05345 1.07615 1.12042 1.12969 1.14032 Alpha virt. eigenvalues -- 1.14813 1.19962 1.20299 1.25153 1.29000 Alpha virt. eigenvalues -- 1.31431 1.32935 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56392 1.58413 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67981 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01317 2.01547 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0.000003 -0.002066 5 C -0.037709 0.001629 0.108682 -0.005100 0.001062 -0.025388 6 C 0.003490 0.000899 -0.014279 -0.027139 0.002094 -0.000241 7 H 0.000016 -0.000185 0.000247 0.000046 0.000109 0.000012 8 H -0.000165 -0.001211 0.000944 -0.008925 -0.000074 -0.000045 9 H 0.004711 -0.043449 0.000388 0.002106 0.000000 0.000014 10 H -0.043449 0.004711 0.002107 0.000388 0.000000 -0.000275 11 H -0.001212 -0.000165 -0.008927 0.000945 -0.000074 0.000007 12 H -0.000185 0.000016 0.000046 0.000247 0.000109 -0.000105 13 H 0.625245 -0.011487 -0.005289 0.000464 -0.000011 0.007913 14 H -0.011487 0.625245 0.000464 -0.005287 -0.000011 -0.000511 15 C -0.005289 0.000464 4.925861 0.511370 -0.062512 0.363409 16 C 0.000464 -0.005287 0.511370 4.925853 -0.062512 -0.045551 17 C -0.000011 -0.000011 -0.062512 -0.062512 4.653405 0.005511 18 H 0.007913 -0.000511 0.363409 -0.045551 0.005511 0.566953 19 H -0.000510 0.007911 -0.045555 0.363412 0.005510 -0.000242 20 H 0.000001 0.000001 0.005052 0.005052 0.344918 0.000722 21 H -0.000001 -0.000001 0.005086 0.005087 0.370049 -0.000316 22 O 0.000142 -0.000004 0.232643 -0.040900 0.265677 -0.034864 23 O -0.000004 0.000142 -0.040897 0.232640 0.265665 0.002095 19 20 21 22 23 1 C -0.000241 0.000173 -0.000027 0.002495 0.001624 2 C -0.025386 -0.000104 0.000223 -0.000063 -0.020447 3 C -0.002066 0.000003 -0.000003 0.000172 0.000367 4 C 0.000177 0.000003 -0.000003 0.000367 0.000172 5 C 0.001567 -0.000104 0.000223 -0.020449 -0.000063 6 C 0.001155 0.000173 -0.000026 0.001622 0.002496 7 H -0.000105 0.000002 0.000087 -0.000013 0.000455 8 H 0.000007 0.000000 0.000003 -0.000014 0.000694 9 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 10 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 11 H -0.000045 0.000000 0.000003 0.000695 -0.000014 12 H 0.000012 0.000002 0.000088 0.000455 -0.000013 13 H -0.000510 0.000001 -0.000001 0.000142 -0.000004 14 H 0.007911 0.000001 -0.000001 -0.000004 0.000142 15 C -0.045555 0.005052 0.005086 0.232643 -0.040897 16 C 0.363412 0.005052 0.005087 -0.040900 0.232640 17 C 0.005510 0.344918 0.370049 0.265677 0.265665 18 H -0.000242 0.000722 -0.000316 -0.034864 0.002095 19 H 0.566958 0.000722 -0.000316 0.002095 -0.034865 20 H 0.000722 0.685974 -0.067638 -0.050481 -0.050474 21 H -0.000316 -0.067638 0.603044 -0.034074 -0.034073 22 O 0.002095 -0.050481 -0.034074 8.198886 -0.046028 23 O -0.034865 -0.050474 -0.034073 -0.046028 8.198899 Mulliken charges: 1 1 C -0.101583 2 C -0.147910 3 C -0.278292 4 C -0.278295 5 C -0.147910 6 C -0.101586 7 H 0.123302 8 H 0.124723 9 H 0.149027 10 H 0.149027 11 H 0.124728 12 H 0.123301 13 H 0.127345 14 H 0.127346 15 C 0.078408 16 C 0.078407 17 C 0.207920 18 H 0.160069 19 H 0.160066 20 H 0.126004 21 H 0.152583 22 O -0.478334 23 O -0.478347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C -0.023187 3 C -0.001919 4 C -0.001923 5 C -0.023182 6 C 0.021716 15 C 0.238477 16 C 0.238473 17 C 0.486507 22 O -0.478334 23 O -0.478347 APT charges: 1 1 C -0.068047 2 C 0.096365 3 C 0.094286 4 C 0.094293 5 C 0.096335 6 C -0.068038 7 H 0.007991 8 H -0.023350 9 H -0.051915 10 H -0.051916 11 H -0.023341 12 H 0.007989 13 H -0.045912 14 H -0.045912 15 C 0.311529 16 C 0.311494 17 C 0.812953 18 H 0.010280 19 H 0.010268 20 H -0.128404 21 H -0.052723 22 O -0.647132 23 O -0.647093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060056 2 C 0.073015 3 C -0.003540 4 C -0.003534 5 C 0.072994 6 C -0.060049 15 C 0.321808 16 C 0.321762 17 C 0.631825 22 O -0.647132 23 O -0.647093 Electronic spatial extent (au): = 1485.1352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1439 XY= 0.0001 XZ= 2.8237 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= 0.0001 XZ= 2.8237 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7707 YYY= -0.0005 ZZZ= -0.9032 XYY= -4.0793 XXY= 0.0004 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0007 YYZ= -2.8063 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8695 YYYY= -453.5154 ZZZZ= -374.8122 XXXY= 0.0024 XXXZ= 18.8586 YYYX= -0.0019 YYYZ= 0.0008 ZZZX= 10.3985 ZZZY= -0.0002 XXYY= -281.2161 XXZZ= -255.2196 YYZZ= -134.4985 XXYZ= -0.0006 YYXZ= 1.1863 ZZXY= 0.0003 N-N= 6.491503486031D+02 E-N=-2.463408573415D+03 KE= 4.958692566099D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168144 29.026217 2 O -19.168138 29.026403 3 O -10.286018 15.888300 4 O -10.237378 15.880867 5 O -10.236770 15.892191 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891303 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102105 2.290452 13 O -1.006393 2.783783 14 O -0.830585 1.393776 15 O -0.761095 1.732920 16 O -0.735993 1.473513 17 O -0.729960 1.511908 18 O -0.641460 1.871404 19 O -0.607843 1.695503 20 O -0.606734 1.506348 21 O -0.585296 1.405904 22 O -0.528804 1.344200 23 O -0.500669 1.235672 24 O -0.494693 0.988536 25 O -0.470843 1.372475 26 O -0.453091 1.129649 27 O -0.451444 1.558083 28 O -0.439887 1.455799 29 O -0.408474 1.373780 30 O -0.397519 1.222887 31 O -0.388482 1.335010 32 O -0.379524 1.738350 33 O -0.362685 1.577409 34 O -0.351207 2.029917 35 O -0.345826 1.372092 36 O -0.328483 2.079939 37 O -0.322520 1.475188 38 O -0.317248 1.376120 39 O -0.274643 1.485799 40 O -0.196484 1.364483 41 O -0.190527 1.731188 42 V -0.004619 1.485927 43 V 0.015429 1.609474 44 V 0.081002 0.915255 45 V 0.109309 1.687720 46 V 0.112676 1.183838 47 V 0.119654 0.934092 48 V 0.130578 1.027814 49 V 0.133832 1.168472 50 V 0.145671 1.769711 51 V 0.154502 1.476354 52 V 0.169648 1.340552 53 V 0.171648 1.166170 54 V 0.175193 1.480502 55 V 0.180016 1.673658 56 V 0.197233 1.280058 57 V 0.203000 1.210221 58 V 0.212520 2.247540 59 V 0.242897 1.377356 60 V 0.243184 1.426381 61 V 0.247891 1.298389 62 V 0.305767 1.659873 63 V 0.317430 1.461582 64 V 0.328658 1.784588 65 V 0.375848 2.420446 66 V 0.435524 1.974865 67 V 0.470780 1.836092 68 V 0.482677 1.849450 69 V 0.487318 1.723636 70 V 0.505741 1.943802 71 V 0.530410 2.088346 72 V 0.534104 2.109388 73 V 0.546822 2.682730 74 V 0.570171 2.010549 75 V 0.573647 2.105111 76 V 0.582501 1.893020 77 V 0.582921 2.333141 78 V 0.605965 2.037543 79 V 0.626452 1.941508 80 V 0.646685 2.544751 81 V 0.651715 2.585733 82 V 0.680285 2.396467 83 V 0.691761 2.207360 84 V 0.725478 2.419987 85 V 0.738152 2.502938 86 V 0.747085 2.102164 87 V 0.763061 2.595513 88 V 0.804860 2.689967 89 V 0.813020 2.493303 90 V 0.824742 2.636349 91 V 0.835674 2.550323 92 V 0.847826 2.543940 93 V 0.849114 2.717493 94 V 0.859129 2.467435 95 V 0.866606 2.758942 96 V 0.882314 2.477192 97 V 0.888055 2.763392 98 V 0.891083 2.716572 99 V 0.897255 2.421024 100 V 0.904018 2.640364 101 V 0.919497 2.645936 102 V 0.950559 2.581708 103 V 0.962273 2.723195 104 V 0.973374 2.502523 105 V 0.985593 2.702042 106 V 1.011348 2.626727 107 V 1.053447 2.444040 108 V 1.076150 2.863333 109 V 1.120416 2.670432 110 V 1.129688 2.448647 111 V 1.140317 2.491328 112 V 1.148130 2.912233 113 V 1.199616 2.731643 114 V 1.202993 2.409970 115 V 1.251525 2.443008 116 V 1.289995 2.615595 117 V 1.314311 3.087557 118 V 1.329351 2.513826 119 V 1.399908 2.550915 120 V 1.415025 2.593781 121 V 1.441399 2.613871 122 V 1.462974 2.614753 123 V 1.486730 2.665766 124 V 1.533140 2.751287 125 V 1.563922 2.815502 126 V 1.584134 2.784677 127 V 1.628998 2.826436 128 V 1.644049 2.794697 129 V 1.679810 2.874998 130 V 1.732440 2.883949 131 V 1.746837 2.873337 132 V 1.759795 3.108736 133 V 1.792183 3.008110 134 V 1.857995 3.081146 135 V 1.870874 3.167682 136 V 1.893844 3.375131 137 V 1.898630 3.265930 138 V 1.944176 3.272804 139 V 1.961288 3.454031 140 V 1.963131 3.440115 141 V 1.988861 3.731134 142 V 2.013172 3.677477 143 V 2.015466 3.676540 144 V 2.023237 3.500501 145 V 2.059286 3.569055 146 V 2.077825 3.498393 147 V 2.098829 3.469728 148 V 2.113560 3.535497 149 V 2.181179 3.674531 150 V 2.183684 3.631477 151 V 2.237858 3.551354 152 V 2.261899 3.625819 153 V 2.278272 3.581077 154 V 2.279649 3.534013 155 V 2.316297 3.724535 156 V 2.318617 3.591505 157 V 2.372407 3.754127 158 V 2.414595 3.847205 159 V 2.448602 3.809402 160 V 2.459897 3.794912 161 V 2.464053 3.874368 162 V 2.482317 3.840115 163 V 2.510902 4.035257 164 V 2.550375 3.953467 165 V 2.590761 4.382731 166 V 2.633652 4.414833 167 V 2.648761 4.252938 168 V 2.674128 4.230544 169 V 2.691906 4.389536 170 V 2.701521 4.314789 171 V 2.754779 4.306905 172 V 2.767558 4.287506 173 V 2.803486 4.638588 174 V 2.888700 4.501847 175 V 2.896759 4.660126 176 V 2.943394 4.756897 177 V 3.132761 4.935403 178 V 3.137581 4.878475 179 V 4.011840 10.923802 180 V 4.124337 10.774017 181 V 4.127738 10.127320 182 V 4.223112 10.317841 183 V 4.288375 10.231881 184 V 4.360774 10.435679 185 V 4.379932 10.329939 186 V 4.448627 10.394589 187 V 4.509001 10.502695 188 V 4.603269 10.567501 189 V 4.870977 11.529762 Total kinetic energy from orbitals= 4.958692566099D+02 Exact polarizability: 113.355 -0.001 96.186 -1.770 0.000 95.221 Approx polarizability: 162.472 -0.005 175.997 -16.888 0.000 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9455 -6.4761 -4.5946 -4.4790 0.0003 0.0009 Low frequencies --- 0.0011 65.9006 111.2882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1827785 6.7627045 5.4414209 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9455 65.8900 111.2874 Red. masses -- 7.0571 3.4204 2.2880 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5109 0.3413 1.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 4 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 5 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 6 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 7 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 8 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 9 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 10 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 11 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 12 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 15 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 18 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 21 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8480 162.6220 167.7284 Red. masses -- 4.4021 2.6032 4.6541 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 4 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 6 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 7 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 9 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 10 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 13 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 18 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 19 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5630 264.5761 391.1619 Red. masses -- 4.1726 4.1079 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 5 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 6 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 7 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 8 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 20 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5340 549.2878 582.5825 Red. masses -- 3.2825 5.4809 3.8359 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0240 0.0082 1.1322 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 3 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 5 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 6 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 8 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 9 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 10 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 12 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 13 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 14 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 18 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 19 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 23 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3810 700.9983 744.6247 Red. masses -- 5.4916 1.1696 6.5783 Frc consts -- 1.1547 0.3386 2.1490 IR Inten -- 2.4047 19.8484 1.5323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 3 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 4 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 5 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 6 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 7 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 8 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 9 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 10 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 12 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 13 1 -0.08 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 18 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 20 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.2002 817.5885 818.3823 Red. masses -- 1.1467 1.6044 1.5525 Frc consts -- 0.4123 0.6319 0.6126 IR Inten -- 15.4340 0.8907 26.6636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 3 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 5 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 6 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.14 -0.05 0.00 8 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 9 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 10 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 12 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.14 -0.05 0.00 13 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 14 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 15 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 16 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 -0.40 -0.20 0.48 19 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 0.40 -0.20 -0.48 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5977 849.3883 866.8070 Red. masses -- 1.9909 1.6200 3.8469 Frc consts -- 0.8230 0.6886 1.7030 IR Inten -- 0.6362 1.7946 11.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 6 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 7 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 8 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 9 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 10 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 13 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8625 961.4647 961.7371 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1780 0.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 4 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 5 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 6 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 7 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 8 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 9 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.53 -0.12 0.32 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 20 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1121 1008.1378 1016.8670 Red. masses -- 3.5431 1.7772 5.8233 Frc consts -- 1.9727 1.0642 3.5477 IR Inten -- 62.0275 6.3545 2.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 2 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 3 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 4 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 5 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 6 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 7 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 8 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 9 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 10 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 11 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 12 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 13 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 18 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 20 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9481 1051.8556 1072.3333 Red. masses -- 2.8536 2.0157 1.8905 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6133 5.3959 82.6403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 3 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 4 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 5 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 6 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 7 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 8 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 9 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 10 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 12 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 13 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 16 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 17 6 0.03 0.00 0.02 0.00 0.01 0.00 0.14 0.00 0.01 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 19 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 20 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1620 1111.3739 1163.9759 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0754 1.2707 1.2020 IR Inten -- 1.4152 4.7895 9.4635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 6 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 7 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 9 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 10 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 11 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 12 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 14 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 15 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 16 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 19 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 20 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6542 1191.3305 1198.8154 Red. masses -- 1.1799 1.1627 1.9751 Frc consts -- 0.9806 0.9723 1.6724 IR Inten -- 65.6156 0.0072 235.2412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 7 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 8 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 9 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 10 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 11 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 12 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 13 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 14 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 16 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 18 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.36 -0.35 0.20 19 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.36 0.35 0.20 20 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 21 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5863 1233.9260 1290.5944 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3216 4.8191 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 5 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 10 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 12 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 13 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1304.9969 1324.0190 1370.2913 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5254 9.8528 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 3 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 4 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 7 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 8 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 9 1 -0.02 -0.07 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 10 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 11 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 12 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 13 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 14 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 15 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1426 1459.6169 1461.2471 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5775 IR Inten -- 2.7882 5.4381 58.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 3 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 4 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 8 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 9 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 10 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 12 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 13 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 14 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 19 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 20 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5675 1518.1592 1539.0047 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.6968 0.8049 9.8791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 3 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 4 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 5 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 6 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 7 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 8 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 9 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 10 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 11 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 12 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 13 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 19 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9748 1573.4550 1613.1506 Red. masses -- 2.6887 1.2357 3.8026 Frc consts -- 3.8996 1.8025 5.8301 IR Inten -- 18.6455 1.1817 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 6 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 9 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 10 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 13 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 15 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 17 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 18 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 19 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 20 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 21 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6779 3016.5059 3032.3337 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7451 IR Inten -- 203.6947 36.2127 76.5055 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 -0.04 0.03 -0.02 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 10 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4257 3058.2909 3111.5040 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7222 54.7725 40.9611 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 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 4 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 10 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3566 3163.3339 3182.8100 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0077 2.4058 29.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 6 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 7 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 8 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.09 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 12 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6421 3240.2278 3259.6111 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2829 0.3589 8.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 19 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.869701806.395431945.90965 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 0.00001 Z -0.02683 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95346 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.3 (Joules/Mol) 121.38798 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.12 189.70 233.98 241.32 (Kelvin) 334.61 380.67 562.79 759.00 790.30 838.21 859.50 1008.58 1071.35 1123.97 1176.33 1177.47 1205.11 1222.08 1247.14 1332.11 1383.33 1383.72 1398.65 1450.48 1463.04 1474.67 1513.38 1542.85 1554.11 1599.02 1674.70 1708.77 1714.06 1724.83 1744.64 1775.34 1856.88 1877.60 1904.97 1971.54 2021.68 2100.06 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.38 4340.07 4362.85 4364.42 4400.19 4476.75 4547.04 4551.33 4579.35 4602.13 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.097 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.246 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132774D-72 -72.876887 -167.805233 Total V=0 0.126188D+17 16.101018 37.073963 Vib (Bot) 0.279199D-86 -86.554086 -199.298148 Vib (Bot) 1 0.313180D+01 0.495794 1.141608 Vib (Bot) 2 0.183988D+01 0.264789 0.609700 Vib (Bot) 3 0.154549D+01 0.189068 0.435344 Vib (Bot) 4 0.124215D+01 0.094175 0.216846 Vib (Bot) 5 0.120239D+01 0.080044 0.184309 Vib (Bot) 6 0.845950D+00 -0.072656 -0.167296 Vib (Bot) 7 0.732460D+00 -0.135216 -0.311346 Vib (Bot) 8 0.458587D+00 -0.338578 -0.779605 Vib (Bot) 9 0.303859D+00 -0.517328 -1.191191 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343670 Vib (Bot) 12 0.250630D+00 -0.600966 -1.383776 Vib (V=0) 0.265350D+03 2.423819 5.581049 Vib (V=0) 1 0.367146D+01 0.564839 1.300590 Vib (V=0) 2 0.240661D+01 0.381406 0.878219 Vib (V=0) 3 0.212436D+01 0.327229 0.753472 Vib (V=0) 4 0.183901D+01 0.264584 0.609227 Vib (V=0) 5 0.180220D+01 0.255804 0.589010 Vib (V=0) 6 0.148267D+01 0.171043 0.393841 Vib (V=0) 7 0.138685D+01 0.142029 0.327033 Vib (V=0) 8 0.117846D+01 0.071313 0.164205 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645089D+06 5.809620 13.377143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001571 0.000001355 -0.000000549 2 6 0.000002906 0.000000143 0.000000790 3 6 -0.000001091 0.000001242 -0.000000270 4 6 0.000001103 -0.000000322 -0.000000188 5 6 -0.000001291 0.000000065 -0.000004793 6 6 0.000002203 -0.000001684 0.000002789 7 1 0.000001812 0.000000076 0.000000083 8 1 -0.000001133 -0.000000279 -0.000001955 9 1 0.000000269 0.000000032 -0.000001998 10 1 -0.000000236 -0.000000043 -0.000001370 11 1 0.000001708 0.000000182 -0.000000116 12 1 0.000002232 -0.000000192 0.000000535 13 1 -0.000000667 0.000000072 -0.000001385 14 1 -0.000001351 -0.000000139 -0.000001190 15 6 -0.000010080 0.000004255 0.000012970 16 6 -0.000005701 -0.000006382 0.000007881 17 6 0.000011546 -0.000015945 -0.000005621 18 1 -0.000005364 -0.000000486 -0.000001639 19 1 0.000000449 -0.000000828 0.000001734 20 1 0.000000581 -0.000001678 0.000003364 21 1 0.000002864 0.000001257 0.000000529 22 8 0.000007885 0.000013317 -0.000004369 23 8 -0.000007071 0.000005980 -0.000005234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015945 RMS 0.000004441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012892 RMS 0.000002166 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03233 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26720 0.28151 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32653 Eigenvalues --- 0.32770 0.33124 0.34547 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40527 Eigenvalues --- 0.42061 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 D90 1 -0.54417 -0.54414 -0.16000 0.15997 0.14215 D84 D53 D1 D11 D41 1 -0.14212 -0.12527 0.12527 -0.11899 0.11899 Angle between quadratic step and forces= 78.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008962 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R7 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34824 0.00000 0.00000 0.00008 0.00008 4.34833 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 4.42182 0.00000 0.00000 0.00017 0.00017 4.42199 R18 4.42223 0.00000 0.00000 -0.00024 -0.00024 4.42199 R19 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63217 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R24 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R27 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A9 1.73631 0.00000 0.00000 -0.00005 -0.00005 1.73626 A10 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A11 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A12 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A15 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A16 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A19 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A20 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A21 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A22 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A23 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A24 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A27 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A28 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A31 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A32 1.77310 0.00000 0.00000 0.00002 0.00002 1.77312 A33 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A34 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A35 1.78477 0.00000 0.00000 0.00007 0.00007 1.78483 A36 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A37 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A38 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A41 1.78479 0.00000 0.00000 0.00005 0.00005 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A44 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A45 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A48 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A49 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.87256 0.00001 0.00000 0.00005 0.00005 1.87260 A51 1.81547 0.00000 0.00000 -0.00006 -0.00006 1.81541 A52 1.81531 0.00000 0.00000 0.00010 0.00010 1.81541 A53 1.84721 -0.00001 0.00000 0.00001 0.00001 1.84721 A54 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 D1 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D2 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98724 D3 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D4 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D5 -0.09526 0.00000 0.00000 0.00006 0.00006 -0.09520 D6 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D7 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D9 -2.89300 0.00000 0.00000 0.00001 0.00001 -2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.55046 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D12 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D13 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D14 3.00540 0.00000 0.00000 -0.00006 -0.00006 3.00534 D15 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D16 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D17 1.21342 0.00000 0.00000 0.00001 0.00001 1.21342 D18 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D19 -0.96154 0.00000 0.00000 0.00001 0.00001 -0.96153 D20 0.99660 0.00000 0.00000 -0.00009 -0.00009 0.99651 D21 -3.03976 0.00000 0.00000 -0.00010 -0.00010 -3.03987 D22 -1.00132 0.00000 0.00000 -0.00013 -0.00013 -1.00145 D23 -1.12697 0.00000 0.00000 -0.00009 -0.00009 -1.12706 D24 1.11985 0.00000 0.00000 -0.00010 -0.00010 1.11975 D25 -3.12489 0.00000 0.00000 -0.00013 -0.00013 -3.12502 D26 3.11074 0.00000 0.00000 -0.00008 -0.00008 3.11066 D27 -0.92563 0.00000 0.00000 -0.00009 -0.00009 -0.92572 D28 1.11282 0.00000 0.00000 -0.00012 -0.00012 1.11270 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 2.09730 0.00000 0.00000 0.00002 0.00002 2.09732 D31 -2.16734 0.00000 0.00000 0.00002 0.00002 -2.16732 D32 -2.09734 0.00000 0.00000 0.00002 0.00002 -2.09732 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D35 2.16729 0.00000 0.00000 0.00002 0.00002 2.16732 D36 -2.01856 0.00000 0.00000 0.00002 0.00002 -2.01855 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 0.61976 0.00000 0.00000 0.00004 0.00004 0.61980 D39 -1.57375 0.00000 0.00000 0.00004 0.00004 -1.57371 D40 2.64952 0.00000 0.00000 0.00004 0.00004 2.64956 D41 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D42 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D43 -1.21341 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D44 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D45 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D46 2.96120 0.00000 0.00000 -0.00001 -0.00001 2.96120 D47 2.72542 0.00000 0.00000 0.00000 0.00000 2.72542 D48 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D49 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D50 1.57369 0.00000 0.00000 0.00002 0.00002 1.57371 D51 -0.61981 0.00000 0.00000 0.00001 0.00001 -0.61980 D52 -2.64958 0.00000 0.00000 0.00002 0.00002 -2.64956 D53 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D54 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D55 2.98723 0.00000 0.00000 0.00002 0.00002 2.98724 D56 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D57 1.15238 0.00000 0.00000 -0.00003 -0.00003 1.15234 D58 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D59 1.12714 0.00000 0.00000 -0.00009 -0.00009 1.12706 D60 -1.11970 0.00000 0.00000 -0.00005 -0.00005 -1.11975 D61 3.12505 0.00000 0.00000 -0.00004 -0.00004 3.12502 D62 -0.99643 0.00000 0.00000 -0.00008 -0.00008 -0.99651 D63 3.03991 0.00000 0.00000 -0.00005 -0.00005 3.03987 D64 1.00148 0.00000 0.00000 -0.00003 -0.00003 1.00145 D65 -3.11057 0.00000 0.00000 -0.00009 -0.00009 -3.11066 D66 0.92578 0.00000 0.00000 -0.00006 -0.00006 0.92572 D67 -1.11266 0.00000 0.00000 -0.00004 -0.00004 -1.11270 D68 -0.34145 0.00000 0.00000 -0.00004 -0.00004 -0.34149 D69 0.34156 0.00000 0.00000 -0.00007 -0.00007 0.34149 D70 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D71 -1.77300 0.00000 0.00000 0.00015 0.00015 -1.77285 D72 1.91778 0.00000 0.00000 0.00016 0.00016 1.91794 D73 1.77275 0.00000 0.00000 0.00010 0.00010 1.77285 D74 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D75 -2.59256 0.00000 0.00000 0.00016 0.00016 -2.59239 D76 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D77 2.59233 0.00000 0.00000 0.00006 0.00006 2.59239 D78 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D79 0.64756 0.00000 0.00000 0.00001 0.00001 0.64757 D80 -1.28042 0.00000 0.00000 0.00001 0.00001 -1.28041 D81 2.44524 0.00000 0.00000 0.00009 0.00009 2.44533 D82 -2.16078 0.00000 0.00000 0.00012 0.00012 -2.16065 D83 -0.18732 0.00000 0.00000 0.00015 0.00015 -0.18717 D84 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D85 -0.64761 0.00000 0.00000 0.00004 0.00004 -0.64757 D86 1.28040 0.00000 0.00000 0.00001 0.00001 1.28041 D87 -2.44533 0.00000 0.00000 0.00001 0.00001 -2.44533 D88 2.16089 0.00000 0.00000 -0.00024 -0.00024 2.16065 D89 0.18743 0.00000 0.00000 -0.00027 -0.00027 0.18717 D90 -2.47148 0.00000 0.00000 -0.00026 -0.00026 -2.47174 D91 -1.78292 0.00000 0.00000 -0.00033 -0.00033 -1.78325 D92 2.37632 0.00000 0.00000 -0.00029 -0.00029 2.37603 D93 0.30175 0.00000 0.00000 -0.00031 -0.00031 0.30144 D94 1.78287 0.00000 0.00000 0.00038 0.00038 1.78325 D95 -2.37640 0.00000 0.00000 0.00036 0.00036 -2.37603 D96 -0.30180 0.00000 0.00000 0.00036 0.00036 -0.30144 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.479783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,15) 2.301 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,18) 2.3399 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3401 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6689 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9997 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3148 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9484 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.1918 -DE/DX = 0.0 ! ! A9 A(8,2,16) 99.4833 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8253 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0578 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1649 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1841 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9629 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.324 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1842 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.9627 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0585 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1645 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3237 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6693 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9493 -DE/DX = 0.0 ! ! A24 A(4,5,15) 94.1904 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0006 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.3161 -DE/DX = 0.0 ! ! A27 A(11,5,15) 99.4782 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5414 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7621 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1307 -DE/DX = 0.0 ! ! A31 A(4,13,18) 101.5919 -DE/DX = 0.0 ! ! A32 A(3,14,19) 101.5912 -DE/DX = 0.0 ! ! A33 A(5,15,16) 107.0509 -DE/DX = 0.0 ! ! A34 A(5,15,18) 88.5809 -DE/DX = 0.0 ! ! A35 A(5,15,22) 102.2596 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2496 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.95 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.4632 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.0504 -DE/DX = 0.0 ! ! A40 A(2,16,19) 88.5843 -DE/DX = 0.0 ! ! A41 A(2,16,23) 102.2608 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2474 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.95 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4631 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5844 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8908 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.563 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.5603 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2897 -DE/DX = 0.0 ! ! A51 A(13,18,15) 104.0186 -DE/DX = 0.0 ! ! A52 A(14,19,16) 104.0094 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8372 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2884 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1571 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.0232 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0124 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4579 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 99.6761 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0032 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.7525 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7564 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5393 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2723 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.1548 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.1967 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.9918 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.5811 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.5236 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -169.6648 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.092 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.101 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1656 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3712 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -64.5706 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 64.1628 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -179.0428 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 178.2321 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -53.0345 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 63.7599 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1665 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.1792 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.1686 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0006 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.6538 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.1768 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6552 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0009 -DE/DX = 0.0 ! ! D38 D(2,3,14,19) 35.5096 -DE/DX = 0.0 ! ! D39 D(4,3,14,19) -90.1691 -DE/DX = 0.0 ! ! D40 D(9,3,14,19) 151.8063 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 31.5403 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -172.1902 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) -69.5233 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -89.2719 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 66.9976 -DE/DX = 0.0 ! ! D46 D(10,4,5,15) 169.6645 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) 156.1553 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -47.5751 -DE/DX = 0.0 ! ! D49 D(13,4,5,15) 55.0917 -DE/DX = 0.0 ! ! D50 D(3,4,13,18) 90.1659 -DE/DX = 0.0 ! ! D51 D(5,4,13,18) -35.5125 -DE/DX = 0.0 ! ! D52 D(10,4,13,18) -151.8097 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.2845 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 161.0139 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 171.1554 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 5.4538 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 66.0263 -DE/DX = 0.0 ! ! D58 D(15,5,6,12) -99.6753 -DE/DX = 0.0 ! ! D59 D(4,5,15,16) 64.5806 -DE/DX = 0.0 ! ! D60 D(4,5,15,18) -64.1539 -DE/DX = 0.0 ! ! D61 D(4,5,15,22) 179.0524 -DE/DX = 0.0 ! ! D62 D(6,5,15,16) -57.0912 -DE/DX = 0.0 ! ! D63 D(6,5,15,18) 174.1742 -DE/DX = 0.0 ! ! D64 D(6,5,15,22) 57.3806 -DE/DX = 0.0 ! ! D65 D(11,5,15,16) -178.2223 -DE/DX = 0.0 ! ! D66 D(11,5,15,18) 53.0431 -DE/DX = 0.0 ! ! D67 D(11,5,15,22) -63.7505 -DE/DX = 0.0 ! ! D68 D(4,13,18,15) -19.5639 -DE/DX = 0.0 ! ! D69 D(3,14,19,16) 19.57 -DE/DX = 0.0 ! ! D70 D(5,15,16,2) -0.0056 -DE/DX = 0.0 ! ! D71 D(5,15,16,19) -101.5852 -DE/DX = 0.0 ! ! D72 D(5,15,16,23) 109.8809 -DE/DX = 0.0 ! ! D73 D(18,15,16,2) 101.5708 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) -0.0087 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5427 -DE/DX = 0.0 ! ! D76 D(22,15,16,2) -109.8909 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5295 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) -0.0044 -DE/DX = 0.0 ! ! D79 D(5,15,18,13) 37.1026 -DE/DX = 0.0 ! ! D80 D(16,15,18,13) -73.3627 -DE/DX = 0.0 ! ! D81 D(22,15,18,13) 140.1017 -DE/DX = 0.0 ! ! D82 D(5,15,22,17) -123.8033 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.7326 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.6164 -DE/DX = 0.0 ! ! D85 D(2,16,19,14) -37.1052 -DE/DX = 0.0 ! ! D86 D(15,16,19,14) 73.3617 -DE/DX = 0.0 ! ! D87 D(23,16,19,14) -140.1073 -DE/DX = 0.0 ! ! D88 D(2,16,23,17) 123.8099 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.7391 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6053 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.1537 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.1534 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.2891 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.1509 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.1576 -DE/DX = 0.0 ! ! D96 D(22,17,23,16) -17.2916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d)|C9H12O2|QL2415|21- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.813634,-0.705891,1.466665|C,1 .102894,-1.366412,0.286792|C,2.082789,-0.778684,-0.707435|C,2.082723,0 .778979,-0.707236|C,1.102752,1.366371,0.287114|C,0.813528,0.705543,1.4 66819|H,0.370345,-1.245637,2.299675|H,0.964141,-2.445364,0.238096|H,3. 087841,-1.13972,-0.44914|H,3.087742,1.140036,-0.448839|H,0.963816,2.44 5309,0.238629|H,0.370147,1.245044,2.299939|H,1.882824,1.172034,-1.7131 46|H,1.882908,-1.171503,-1.713441|C,-0.755766,0.691737,-0.889892|C,-0. 755764,-0.69166,-0.889971|C,-2.587511,-0.000012,0.207403|H,-0.450526,1 .346343,-1.694721|H,-0.450635,-1.346142,-1.694947|H,-3.494498,-0.00001 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 10 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 19:31:57 2017.