Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. 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 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 2\cyclo_dio xole_TS_b3lyp_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.58746 -0.00002 0.20754 C -0.75579 0.69171 -0.88991 C -0.75579 -0.69169 -0.88995 H -3.49464 0. -0.42255 H -0.45059 1.34626 -1.69481 H -0.45059 -1.3462 -1.69487 H -2.8557 -0.00005 1.2677 O -1.79717 -1.14406 -0.08313 O -1.79716 1.14404 -0.08307 C 0.81364 -0.70575 1.46674 C 0.81361 0.70569 1.46676 C 1.10279 1.36639 0.28697 C 2.08272 0.77887 -0.70734 C 2.08277 -0.77879 -0.70736 C 1.10288 -1.3664 0.28694 H 0.37037 -1.2454 2.29982 H 0.3703 1.24529 2.29986 H 0.96392 2.44533 0.23839 H 1.8828 1.17181 -1.71329 H 1.88287 -1.17173 -1.71332 H 0.96406 -2.44535 0.23833 H 3.08782 -1.13981 -0.44904 H 3.08776 1.13994 -0.44901 Add virtual bond connecting atoms C12 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H5 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H6 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(5,19) 2.34 calculate D2E/DX2 analytically ! ! R13 R(6,20) 2.34 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5834 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8902 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8905 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.5613 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.561 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2924 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2471 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9511 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.0514 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4616 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.5823 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.2633 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2479 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9513 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.0493 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4617 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 88.5818 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.264 calculate D2E/DX2 analytically ! ! A19 A(2,5,19) 104.0154 calculate D2E/DX2 analytically ! ! A20 A(3,6,20) 104.0153 calculate D2E/DX2 analytically ! ! A21 A(1,8,3) 105.8377 calculate D2E/DX2 analytically ! ! A22 A(1,9,2) 105.8376 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.5413 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 119.7621 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 120.1309 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5411 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.7621 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 120.1309 calculate D2E/DX2 analytically ! ! A29 A(2,12,11) 97.3173 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 94.1911 calculate D2E/DX2 analytically ! ! A31 A(2,12,18) 99.4794 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 120.6688 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 119.0004 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 115.9485 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 112.8254 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.1648 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 108.0583 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.9627 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 109.1841 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 105.3238 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 110.9629 calculate D2E/DX2 analytically ! ! A43 A(13,14,22) 109.184 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 110.1649 calculate D2E/DX2 analytically ! ! A45 A(15,14,22) 108.0581 calculate D2E/DX2 analytically ! ! A46 A(20,14,22) 105.3237 calculate D2E/DX2 analytically ! ! A47 A(3,15,10) 97.3156 calculate D2E/DX2 analytically ! ! A48 A(3,15,14) 94.19 calculate D2E/DX2 analytically ! ! A49 A(3,15,21) 99.4814 calculate D2E/DX2 analytically ! ! A50 A(10,15,14) 120.669 calculate D2E/DX2 analytically ! ! A51 A(10,15,21) 119.0006 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 115.9486 calculate D2E/DX2 analytically ! ! A53 A(5,19,13) 101.5924 calculate D2E/DX2 analytically ! ! A54 A(6,20,14) 101.592 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.1738 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -136.1358 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -17.2701 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.1738 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 136.1357 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 17.2699 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -148.5325 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,15) 101.5773 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 148.5338 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,15) -109.8906 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) -101.5759 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) 109.8899 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,15) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,19) -73.3628 calculate D2E/DX2 analytically ! ! D17 D(9,2,5,19) 140.1075 calculate D2E/DX2 analytically ! ! D18 D(12,2,5,19) 37.1037 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,1) -10.7228 calculate D2E/DX2 analytically ! ! D20 D(5,2,9,1) 141.6203 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,1) -123.7964 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -57.0956 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 64.5761 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,18) -178.2272 calculate D2E/DX2 analytically ! ! D25 D(5,2,12,11) 174.1718 calculate D2E/DX2 analytically ! ! D26 D(5,2,12,13) -64.1564 calculate D2E/DX2 analytically ! ! D27 D(5,2,12,18) 53.0403 calculate D2E/DX2 analytically ! ! D28 D(9,2,12,11) 57.3792 calculate D2E/DX2 analytically ! ! D29 D(9,2,12,13) 179.0509 calculate D2E/DX2 analytically ! ! D30 D(9,2,12,18) -63.7524 calculate D2E/DX2 analytically ! ! D31 D(2,3,6,20) 73.361 calculate D2E/DX2 analytically ! ! D32 D(8,3,6,20) -140.1071 calculate D2E/DX2 analytically ! ! D33 D(15,3,6,20) -37.1027 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 10.7235 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -141.6217 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) 123.795 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 57.0959 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -64.5754 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.2277 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -174.1713 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 64.1573 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) -53.0395 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) -57.3786 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) -179.05 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) 63.7532 calculate D2E/DX2 analytically ! ! D46 D(2,5,19,13) -19.5668 calculate D2E/DX2 analytically ! ! D47 D(3,6,20,14) 19.5655 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 0.0007 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,17) 165.756 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -165.7556 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,17) -0.0003 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,3) -66.0238 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,14) 33.2861 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,21) -171.1563 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,3) 99.6784 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -161.0117 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) -5.4541 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,2) 66.025 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -33.2872 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 171.1562 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,2) -99.6762 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) 161.0115 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 5.455 calculate D2E/DX2 analytically ! ! D64 D(2,12,13,14) -69.525 calculate D2E/DX2 analytically ! ! D65 D(2,12,13,19) 55.0903 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,23) 169.6631 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.5404 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) 156.1557 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,23) -89.2716 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,14) -172.1934 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,19) -47.5781 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,23) 66.9947 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 124.1781 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,22) -120.1676 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -124.1783 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 0.0001 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,22) 115.6544 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 120.1674 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -115.6543 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,5) -35.5102 calculate D2E/DX2 analytically ! ! D83 D(14,13,19,5) 90.1684 calculate D2E/DX2 analytically ! ! D84 D(23,13,19,5) -151.8072 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,3) 69.523 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -31.5396 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 172.1931 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,3) -55.0926 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -156.1552 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 47.5775 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,3) -169.6653 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 89.2721 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) -66.9952 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,6) -90.1655 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,6) 35.5133 calculate D2E/DX2 analytically ! ! D96 D(22,14,20,6) 151.8102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587459 -0.000018 0.207541 2 6 0 -0.755787 0.691712 -0.889909 3 6 0 -0.755794 -0.691688 -0.889951 4 1 0 -3.494636 -0.000003 -0.422546 5 1 0 -0.450593 1.346258 -1.694806 6 1 0 -0.450586 -1.346200 -1.694870 7 1 0 -2.855698 -0.000045 1.267704 8 8 0 -1.797167 -1.144057 -0.083130 9 8 0 -1.797164 1.144039 -0.083065 10 6 0 0.813644 -0.705746 1.466743 11 6 0 0.813607 0.705688 1.466764 12 6 0 1.102794 1.366386 0.286972 13 6 0 2.082724 0.778867 -0.707343 14 6 0 2.082769 -0.778794 -0.707364 15 6 0 1.102878 -1.366398 0.286939 16 1 0 0.370367 -1.245395 2.299823 17 1 0 0.370298 1.245289 2.299858 18 1 0 0.963921 2.445329 0.238394 19 1 0 1.882803 1.171811 -1.713293 20 1 0 1.882872 -1.171725 -1.713324 21 1 0 0.964063 -2.445346 0.238329 22 1 0 3.087822 -1.139813 -0.449044 23 1 0 3.087755 1.139939 -0.449014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244529 0.000000 3 C 2.244525 1.383400 0.000000 4 H 1.104527 2.863248 2.863241 0.000000 5 H 3.161895 1.081403 2.212276 3.563322 0.000000 6 H 3.161898 2.212283 1.081403 3.563326 2.692458 7 H 1.093571 3.089247 3.089246 1.806983 4.046422 8 O 1.420520 2.259516 1.392859 2.074961 3.257672 9 O 1.420523 1.392861 2.259515 2.074968 2.109942 10 C 3.694745 3.157501 2.831491 4.756970 3.975476 11 C 3.694714 2.831448 3.157497 4.756937 3.464687 12 C 3.935904 2.300990 3.012502 4.848381 2.518107 13 C 4.822270 2.845711 3.202040 5.638678 2.777537 14 C 4.822300 3.202048 2.845763 5.638713 3.450914 15 C 3.935973 3.012544 2.301079 4.848457 3.701228 16 H 3.831102 3.898076 3.427753 4.888818 4.831946 17 H 3.831045 3.427700 3.898057 4.888758 4.079387 18 H 4.311957 2.702894 3.751194 5.127887 2.635540 19 H 5.004601 2.805461 3.333574 5.652966 2.339981 20 H 5.004646 3.333606 2.805519 5.653020 3.433022 21 H 4.312063 3.751258 2.703006 5.128007 4.484922 22 H 5.825723 4.280441 3.894689 6.680466 4.500317 23 H 5.825686 3.894626 4.280438 6.680422 3.756923 6 7 8 9 10 6 H 0.000000 7 H 4.046423 0.000000 8 O 2.109940 2.062524 0.000000 9 O 3.257680 2.062523 2.288096 0.000000 10 C 3.464716 3.741885 3.067663 3.555268 0.000000 11 C 3.975470 3.741856 3.555259 3.067613 1.411434 12 C 3.701190 4.301003 3.853450 2.931914 2.401916 13 C 3.450910 5.375456 4.375024 3.946721 2.922549 14 C 2.777590 5.375481 3.946769 4.375033 2.518483 15 C 2.518179 4.301063 2.932004 3.853497 1.382771 16 H 4.079424 3.608831 3.222877 4.010703 1.087078 17 H 4.831927 3.608774 4.010675 3.222804 2.167296 18 H 4.484867 4.650680 4.539898 3.069248 3.385365 19 H 3.432990 5.719526 4.643582 4.024993 3.844600 20 H 2.340045 5.719564 4.025045 4.643616 3.387213 21 H 2.635643 4.650772 3.069378 4.539973 2.134909 22 H 3.756995 6.290606 4.898676 5.404906 3.005086 23 H 4.500322 6.290574 5.404903 4.898609 3.499751 11 12 13 14 15 11 C 0.000000 12 C 1.382773 0.000000 13 C 2.518483 1.514630 0.000000 14 C 2.922549 2.559463 1.557661 0.000000 15 C 2.401917 2.732784 2.559464 1.514630 0.000000 16 H 2.167296 3.377783 4.009096 3.491878 2.145441 17 H 1.087078 2.145443 3.491878 4.009096 3.377784 18 H 2.134909 1.088928 2.218836 3.541362 3.814568 19 H 3.387213 2.155768 1.098321 2.203801 3.324412 20 H 3.844602 3.324412 2.203803 1.098321 2.155769 21 H 3.385366 3.814566 3.541362 2.218836 1.088927 22 H 3.499750 3.280715 2.181347 1.098724 2.129088 23 H 3.005084 2.129090 1.098724 2.181348 3.280715 16 17 18 19 20 16 H 0.000000 17 H 2.490684 0.000000 18 H 4.268869 2.458072 0.000000 19 H 4.922951 4.289342 2.505050 0.000000 20 H 4.289341 4.922953 4.211503 2.343536 0.000000 21 H 2.458071 4.268869 4.890675 4.211500 2.505049 22 H 3.866779 4.542038 4.223360 2.897240 1.746805 23 H 4.542039 3.866778 2.585971 1.746805 2.897242 21 22 23 21 H 0.000000 22 H 2.585972 0.000000 23 H 4.223361 2.279752 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587459 0.000018 0.207541 2 6 0 0.755787 -0.691712 -0.889909 3 6 0 0.755794 0.691688 -0.889951 4 1 0 3.494636 0.000003 -0.422546 5 1 0 0.450593 -1.346258 -1.694806 6 1 0 0.450586 1.346200 -1.694870 7 1 0 2.855698 0.000045 1.267704 8 8 0 1.797167 1.144057 -0.083130 9 8 0 1.797164 -1.144039 -0.083065 10 6 0 -0.813644 0.705746 1.466743 11 6 0 -0.813607 -0.705688 1.466764 12 6 0 -1.102794 -1.366386 0.286972 13 6 0 -2.082724 -0.778867 -0.707343 14 6 0 -2.082769 0.778794 -0.707364 15 6 0 -1.102878 1.366398 0.286939 16 1 0 -0.370367 1.245395 2.299823 17 1 0 -0.370298 -1.245289 2.299858 18 1 0 -0.963921 -2.445329 0.238394 19 1 0 -1.882803 -1.171811 -1.713293 20 1 0 -1.882872 1.171725 -1.713324 21 1 0 -0.964063 2.445346 0.238329 22 1 0 -3.087822 1.139813 -0.449044 23 1 0 -3.087755 -1.139939 -0.449014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534231 0.9990686 0.9274431 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889588797885 0.000034640336 0.392195582209 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889588797885 0.000034640336 0.392195582209 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889588797885 0.000034640336 0.392195582209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889588797885 0.000034640336 0.392195582209 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428230464320 -1.307145913367 -1.681684362326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428230464320 -1.307145913367 -1.681684362326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428230464320 -1.307145913367 -1.681684362326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428230464320 -1.307145913367 -1.681684362326 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428243468994 1.307101218868 -1.681763730824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428243468994 1.307101218868 -1.681763730824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428243468994 1.307101218868 -1.681763730824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428243468994 1.307101218868 -1.681763730824 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.603904881941 0.000006440946 -0.798496287683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.603904881941 0.000006440946 -0.798496287683 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851497492625 -2.544058644030 -3.202719257508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851497492625 -2.544058644030 -3.202719257508 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851483829729 2.543949600266 -3.202840199980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851483829729 2.543949600266 -3.202840199980 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 5.396487046040 0.000085706260 2.395613308427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 5.396487046040 0.000085706260 2.395613308427 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396153168121 2.161954908049 -0.157093002563 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.396153168121 2.161954908049 -0.157093002563 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.396153168121 2.161954908049 -0.157093002563 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396153168121 2.161954908049 -0.157093002563 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396147868454 -2.161919897702 -0.156970170364 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.396147868454 -2.161919897702 -0.156970170364 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.396147868454 -2.161919897702 -0.156970170364 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396147868454 -2.161919897702 -0.156970170364 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537564535820 1.333666735391 2.771742508191 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.537564535820 1.333666735391 2.771742508191 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.537564535820 1.333666735391 2.771742508191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537564535820 1.333666735391 2.771742508191 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537494388017 -1.333556979247 2.771782192440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.537494388017 -1.333556979247 2.771782192440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.537494388017 -1.333556979247 2.771782192440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537494388017 -1.333556979247 2.771782192440 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.083978512510 -2.582095302494 0.542298418670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.083978512510 -2.582095302494 0.542298418670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.083978512510 -2.582095302494 0.542298418670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.083978512510 -2.582095302494 0.542298418670 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.935777936788 -1.471845452878 -1.336684621150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.935777936788 -1.471845452878 -1.336684621150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.935777936788 -1.471845452878 -1.336684621150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.935777936788 -1.471845452878 -1.336684621150 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.935863226016 1.471707244991 -1.336724305399 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.935863226016 1.471707244991 -1.336724305399 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.935863226016 1.471707244991 -1.336724305399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.935863226016 1.471707244991 -1.336724305399 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.084137690830 2.582118037825 0.542236057708 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.084137690830 2.582118037825 0.542236057708 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.084137690830 2.582118037825 0.542236057708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.084137690830 2.582118037825 0.542236057708 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.699892491963 2.353455624862 4.346035554975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.699892491963 2.353455624862 4.346035554975 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.699761698632 -2.353255018687 4.346101695390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.699761698632 -2.353255018687 4.346101695390 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.821546401016 -4.621002063061 0.450499302587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.821546401016 -4.621002063061 0.450499302587 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.557981935118 -2.214401966153 -3.237654624526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.557981935118 -2.214401966153 -3.237654624526 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.558112704686 2.214239256394 -3.237713206036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.558112704686 2.214239256394 -3.237713206036 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.821815531936 4.621034291867 0.450376470388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.821815531936 4.621034291867 0.450376470388 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835138203353 2.153934121450 -0.848570250752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.835138203353 2.153934121450 -0.848570250752 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835011223538 -2.154172809437 -0.848513558968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835011223538 -2.154172809437 -0.848513558968 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1475149970 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) = -500.490586540 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= 1.46D-01 2.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-02 4.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.67D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-06 2.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-09 9.47D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.40D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 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 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00007 0.00036 0.04865 -0.00053 0.00000 3 2PX -0.00005 -0.00026 -0.00093 -0.00014 0.00000 4 2PY 0.00043 -0.00009 0.00000 0.00000 -0.00006 5 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00056 -0.00271 -0.01346 0.00269 0.00000 7 3PX 0.00016 0.00080 0.00021 -0.00125 0.00000 8 3PY -0.00116 0.00024 0.00000 0.00000 -0.00003 9 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00003 0.00014 -0.00874 0.00018 0.00000 11 4YY 0.00008 0.00037 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00019 0.00004 0.00000 0.00000 -0.00004 14 4XZ 0.00001 0.00005 0.00006 0.00017 0.00000 15 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70206 -0.70235 17 2S -0.00010 0.00028 -0.00037 0.03460 -0.03562 18 2PX -0.00018 0.00018 0.00006 0.00042 -0.00032 19 2PY 0.00006 -0.00014 -0.00013 -0.00028 -0.00007 20 2PZ -0.00015 0.00017 0.00003 0.00052 -0.00061 21 3S 0.00133 -0.00161 0.00100 -0.00727 0.01891 22 3PX 0.00097 -0.00058 0.00084 0.00005 -0.00002 23 3PY -0.00036 0.00057 0.00051 0.00055 0.00447 24 3PZ 0.00088 -0.00056 0.00071 -0.00060 0.00249 25 4XX -0.00007 0.00007 0.00012 -0.00638 0.00611 26 4YY -0.00014 0.00002 -0.00003 -0.00643 0.00590 27 4ZZ -0.00006 0.00001 -0.00006 -0.00635 0.00607 28 4XY 0.00002 -0.00007 0.00004 -0.00009 -0.00004 29 4XZ -0.00005 0.00005 0.00017 0.00020 -0.00020 30 4YZ 0.00001 -0.00007 -0.00001 0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70201 0.70240 32 2S 0.00020 0.00021 -0.00037 0.03460 0.03562 33 2PX 0.00024 0.00010 0.00006 0.00042 0.00032 34 2PY 0.00011 0.00010 0.00013 0.00028 -0.00007 35 2PZ 0.00020 0.00010 0.00003 0.00052 0.00061 36 3S -0.00186 -0.00096 0.00100 -0.00727 -0.01891 37 3PX -0.00112 -0.00015 0.00084 0.00005 0.00002 38 3PY -0.00056 -0.00039 -0.00051 -0.00055 0.00447 39 3PZ -0.00102 -0.00016 0.00071 -0.00060 -0.00249 40 4XX 0.00009 0.00003 0.00012 -0.00638 -0.00611 41 4YY 0.00014 -0.00004 -0.00003 -0.00643 -0.00590 42 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 -0.00607 43 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00004 44 4XZ 0.00007 0.00003 0.00017 0.00020 0.00020 45 4YZ 0.00004 0.00006 0.00001 -0.00008 -0.00001 46 4 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 47 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 48 5 H 1S 0.00001 0.00011 0.00006 -0.00027 0.00008 49 2S 0.00008 0.00006 0.00031 0.00163 -0.00089 50 6 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 51 2S -0.00005 0.00008 0.00031 0.00163 0.00089 52 7 H 1S 0.00003 0.00017 -0.00017 -0.00001 0.00000 53 2S 0.00003 0.00013 0.00248 0.00023 0.00000 54 8 O 1S 0.82894 0.54618 -0.00006 -0.00003 -0.00013 55 2S 0.02146 0.01423 0.00005 0.00011 -0.00031 56 2PX -0.00011 -0.00006 -0.00010 0.00010 0.00007 57 2PY -0.00074 -0.00046 0.00000 -0.00004 0.00003 58 2PZ -0.00026 -0.00017 -0.00005 0.00003 0.00003 59 3S 0.01113 0.00702 0.00094 -0.00008 0.00324 60 3PX -0.00029 -0.00011 0.00058 -0.00043 -0.00052 61 3PY -0.00027 -0.00029 0.00045 0.00072 -0.00023 62 3PZ -0.00021 -0.00004 0.00039 0.00015 -0.00001 63 4XX -0.00687 -0.00452 -0.00014 -0.00015 -0.00034 64 4YY -0.00690 -0.00459 -0.00049 -0.00001 -0.00036 65 4ZZ -0.00688 -0.00447 0.00005 -0.00005 -0.00033 66 4XY 0.00003 0.00001 0.00025 -0.00004 -0.00016 67 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 68 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 69 9 O 1S -0.54617 0.82895 -0.00006 -0.00003 0.00013 70 2S -0.01410 0.02154 0.00005 0.00011 0.00031 71 2PX 0.00008 -0.00010 -0.00010 0.00010 -0.00007 72 2PY -0.00050 0.00072 0.00000 0.00004 0.00003 73 2PZ 0.00017 -0.00026 -0.00005 0.00003 -0.00003 74 3S -0.00746 0.01084 0.00094 -0.00008 -0.00324 75 3PX 0.00022 -0.00022 0.00058 -0.00043 0.00052 76 3PY -0.00014 0.00037 -0.00045 -0.00072 -0.00023 77 3PZ 0.00018 -0.00012 0.00039 0.00015 0.00001 78 4XX 0.00453 -0.00686 -0.00014 -0.00015 0.00034 79 4YY 0.00453 -0.00694 -0.00049 -0.00001 0.00036 80 4ZZ 0.00455 -0.00682 0.00005 -0.00005 0.00033 81 4XY 0.00002 -0.00002 -0.00025 0.00004 -0.00016 82 4XZ 0.00001 -0.00003 -0.00017 -0.00030 0.00037 83 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 84 10 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 85 2S 0.00008 0.00000 -0.00003 -0.00021 -0.00032 86 2PX 0.00006 0.00003 -0.00004 -0.00009 -0.00005 87 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 88 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 89 3S -0.00096 0.00010 0.00056 0.00021 0.00042 90 3PX -0.00010 -0.00001 0.00004 0.00015 0.00041 91 3PY 0.00029 -0.00003 0.00012 -0.00018 -0.00110 92 3PZ 0.00033 0.00002 -0.00013 -0.00010 0.00054 93 4XX 0.00008 0.00003 -0.00003 -0.00015 -0.00015 94 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 95 4ZZ 0.00003 0.00001 0.00000 -0.00014 -0.00013 96 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 97 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 98 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 99 11 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 100 2S -0.00007 0.00003 -0.00003 -0.00021 0.00032 101 2PX -0.00004 0.00005 -0.00004 -0.00009 0.00005 102 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 103 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 104 3S 0.00093 -0.00029 0.00056 0.00021 -0.00042 105 3PX 0.00009 -0.00005 0.00004 0.00015 -0.00041 106 3PY 0.00028 -0.00009 -0.00012 0.00018 -0.00110 107 3PZ -0.00030 0.00015 -0.00013 -0.00010 -0.00054 108 4XX -0.00007 0.00006 -0.00003 -0.00015 0.00015 109 4YY -0.00003 0.00004 -0.00001 -0.00013 0.00013 110 4ZZ -0.00003 0.00003 0.00000 -0.00014 0.00013 111 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 112 4XZ 0.00001 -0.00001 0.00002 -0.00003 0.00002 113 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 114 12 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 115 2S 0.00008 -0.00011 0.00008 -0.00040 0.00093 116 2PX -0.00002 0.00005 0.00004 -0.00006 0.00005 117 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 118 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 119 3S -0.00074 0.00072 -0.00054 0.00143 -0.00418 120 3PX 0.00001 -0.00015 -0.00018 0.00077 -0.00116 121 3PY -0.00032 0.00028 -0.00038 0.00028 -0.00133 122 3PZ 0.00009 -0.00031 -0.00029 -0.00005 -0.00027 123 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 124 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY 0.00000 -0.00001 -0.00002 0.00008 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-0.016328 0.000003 0.000177 -0.002066 15 C 0.001062 -0.005097 0.108677 -0.000104 0.001566 -0.025383 16 H 0.000109 0.000247 0.000047 0.000002 0.000012 -0.000105 17 H 0.000109 0.000046 0.000247 0.000002 -0.000105 0.000012 18 H -0.000074 -0.008927 0.000945 0.000000 0.000007 -0.000045 19 H -0.000011 -0.005289 0.000464 0.000001 0.007913 -0.000511 20 H -0.000011 0.000464 -0.005288 0.000001 -0.000511 0.007911 21 H -0.000074 0.000944 -0.008924 0.000000 -0.000045 0.000007 22 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 23 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.370048 0.265670 0.265670 0.002093 0.002094 0.001062 2 C 0.005086 -0.040897 0.232648 -0.027137 -0.014281 0.108685 3 C 0.005086 0.232654 -0.040897 -0.014275 -0.027140 -0.005100 4 H -0.067647 -0.050471 -0.050471 0.000173 0.000173 -0.000104 5 H -0.000316 0.002095 -0.034866 0.001155 -0.000241 -0.025388 6 H -0.000316 -0.034866 0.002095 -0.000242 0.001155 0.001566 7 H 0.603077 -0.034081 -0.034082 -0.000027 -0.000027 0.000223 8 O -0.034081 8.198862 -0.046016 0.001624 0.002495 -0.000063 9 O -0.034082 -0.046016 8.198874 0.002494 0.001624 -0.020447 10 C -0.000027 0.001624 0.002494 4.863735 0.513840 -0.040452 11 C -0.000027 0.002495 0.001624 0.513840 4.863747 0.567557 12 C 0.000223 -0.000063 -0.020447 -0.040452 0.567557 4.996752 13 C -0.000003 0.000172 0.000367 -0.030117 -0.024796 0.371237 14 C -0.000003 0.000367 0.000172 -0.024796 -0.030117 -0.035091 15 C 0.000223 -0.020443 -0.000063 0.567563 -0.040453 -0.023076 16 H 0.000088 0.000455 -0.000013 0.366954 -0.050071 0.005863 17 H 0.000088 -0.000013 0.000455 -0.050070 0.366954 -0.049076 18 H 0.000003 -0.000014 0.000695 0.007059 -0.038390 0.361728 19 H -0.000001 -0.000004 0.000142 0.000899 0.003490 -0.037709 20 H -0.000001 0.000142 -0.000004 0.003489 0.000899 0.001629 21 H 0.000003 0.000694 -0.000014 -0.038391 0.007059 0.000197 22 H 0.000000 -0.000024 -0.000001 -0.005806 0.001827 0.002205 23 H 0.000000 -0.000001 -0.000024 0.001827 -0.005806 -0.034289 13 14 15 16 17 18 1 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 2 C -0.016333 -0.008676 -0.005097 0.000247 0.000046 -0.008927 3 C -0.008677 -0.016328 0.108677 0.000047 0.000247 0.000945 4 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 5 H -0.002066 0.000177 0.001566 0.000012 -0.000105 0.000007 6 H 0.000177 -0.002066 -0.025383 -0.000105 0.000012 -0.000045 7 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 8 O 0.000172 0.000367 -0.020443 0.000455 -0.000013 -0.000014 9 O 0.000367 0.000172 -0.000063 -0.000013 0.000455 0.000695 10 C -0.030117 -0.024796 0.567563 0.366954 -0.050070 0.007059 11 C -0.024796 -0.030117 -0.040453 -0.050071 0.366954 -0.038390 12 C 0.371237 -0.035091 -0.023076 0.005863 -0.049076 0.361728 13 C 5.075085 0.329148 -0.035091 -0.000116 0.005622 -0.053191 14 C 0.329148 5.075078 0.371240 0.005622 -0.000116 0.005215 15 C -0.035091 0.371240 4.996739 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612035 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612034 -0.007911 18 H -0.053191 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356911 -0.028744 0.001629 0.000016 -0.000185 -0.001211 20 H -0.028744 0.356911 -0.037708 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053191 0.361728 -0.007911 -0.000146 -0.000003 22 H -0.035155 0.368642 -0.034290 -0.000064 -0.000002 -0.000109 23 H 0.368641 -0.035154 0.002205 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 2 C -0.005289 0.000464 0.000944 0.000388 0.002107 3 C 0.000464 -0.005288 -0.008924 0.002106 0.000388 4 H 0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.007913 -0.000511 -0.000045 0.000014 -0.000275 6 H -0.000511 0.007911 0.000007 -0.000275 0.000014 7 H -0.000001 -0.000001 0.000003 0.000000 0.000000 8 O -0.000004 0.000142 0.000694 -0.000024 -0.000001 9 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 10 C 0.000899 0.003489 -0.038391 -0.005806 0.001827 11 C 0.003490 0.000899 0.007059 0.001827 -0.005806 12 C -0.037709 0.001629 0.000197 0.002205 -0.034289 13 C 0.356911 -0.028744 0.005215 -0.035155 0.368641 14 C -0.028744 0.356911 -0.053191 0.368642 -0.035154 15 C 0.001629 -0.037708 0.361728 -0.034290 0.002205 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625248 -0.011487 -0.000165 0.004711 -0.043450 20 H -0.011487 0.625246 -0.001211 -0.043450 0.004711 21 H -0.000165 -0.001211 0.610156 -0.000542 -0.000109 22 H 0.004711 -0.043450 -0.000542 0.601475 -0.010679 23 H -0.043450 0.004711 -0.000109 -0.010679 0.601473 Mulliken charges: 1 1 C 0.207926 2 C 0.078407 3 C 0.078414 4 H 0.126015 5 H 0.160070 6 H 0.160069 7 H 0.152578 8 O -0.478336 9 O -0.478340 10 C -0.101594 11 C -0.101593 12 C -0.147909 13 C -0.278292 14 C -0.278296 15 C -0.147907 16 H 0.123298 17 H 0.123298 18 H 0.124725 19 H 0.127344 20 H 0.127346 21 H 0.124723 22 H 0.149027 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486519 2 C 0.238477 3 C 0.238483 8 O -0.478336 9 O -0.478340 10 C 0.021704 11 C 0.021705 12 C -0.023184 13 C -0.001922 14 C -0.001923 15 C -0.023184 APT charges: 1 1 C -0.634926 2 C -0.367709 3 C -0.367717 4 H 0.553563 5 H 0.471988 6 H 0.471993 7 H 0.467185 8 O -0.293022 9 O -0.293036 10 C -0.457299 11 C -0.457300 12 C -0.547895 13 C -0.928960 14 C -0.928968 15 C -0.547902 16 H 0.484420 17 H 0.484416 18 H 0.474786 19 H 0.388673 20 H 0.388680 21 H 0.474796 22 H 0.582118 23 H 0.582117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385821 2 C 0.104279 3 C 0.104276 8 O -0.293022 9 O -0.293036 10 C 0.027122 11 C 0.027115 12 C -0.073109 13 C 0.041830 14 C 0.041829 15 C -0.073105 Electronic spatial extent (au): = 1485.1519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8243 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8243 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= -0.0001 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0003 XXZ= 0.4501 XZZ= 11.0205 YZZ= 0.0004 YYZ= -2.8064 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8826 YYYY= -453.5189 ZZZZ= -374.8203 XXXY= 0.0014 XXXZ= 18.8574 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= 10.3960 ZZZY= -0.0004 XXYY= -281.2186 XXZZ= -255.2243 YYZZ= -134.5004 XXYZ= 0.0003 YYXZ= 1.1865 ZZXY= -0.0001 N-N= 6.491475149970D+02 E-N=-2.463402787583D+03 KE= 4.958692882547D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026210 2 O -19.168145 29.026409 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891300 9 O -10.184983 15.885115 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290469 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761100 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696640 20 O -0.606735 1.505249 21 O -0.585295 1.405904 22 O -0.528810 1.344192 23 O -0.500668 1.235644 24 O -0.494693 0.988540 25 O -0.470843 1.372461 26 O -0.453095 1.129716 27 O -0.451443 1.558044 28 O -0.439882 1.455840 29 O -0.408474 1.373781 30 O -0.397518 1.222880 31 O -0.388483 1.335198 32 O -0.379531 1.738064 33 O -0.362682 1.577262 34 O -0.351210 2.030422 35 O -0.345827 1.372139 36 O -0.328502 2.080129 37 O -0.322521 1.474651 38 O -0.317248 1.376125 39 O -0.274649 1.485702 40 O -0.196483 1.364458 41 O -0.190516 1.731268 42 V -0.004620 1.485932 43 V 0.015432 1.609502 44 V 0.081001 0.915248 45 V 0.109309 1.687708 46 V 0.112676 1.183771 47 V 0.119650 0.934081 48 V 0.130578 1.027785 49 V 0.133834 1.168543 50 V 0.145664 1.769716 51 V 0.154505 1.476266 52 V 0.169648 1.340509 53 V 0.171652 1.165965 54 V 0.175192 1.480702 55 V 0.180018 1.673964 56 V 0.197235 1.280011 57 V 0.202998 1.210212 58 V 0.212508 2.247442 59 V 0.242898 1.377320 60 V 0.243185 1.426400 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328671 1.784393 65 V 0.375845 2.420546 66 V 0.435525 1.974858 67 V 0.470780 1.836067 68 V 0.482678 1.849508 69 V 0.487318 1.723761 70 V 0.505736 1.943589 71 V 0.530408 2.089145 72 V 0.534097 2.108729 73 V 0.546822 2.682768 74 V 0.570172 2.010599 75 V 0.573647 2.105148 76 V 0.582500 1.892899 77 V 0.582920 2.333193 78 V 0.605968 2.037507 79 V 0.626449 1.941505 80 V 0.646685 2.544749 81 V 0.651716 2.585749 82 V 0.680284 2.396477 83 V 0.691772 2.207456 84 V 0.725478 2.419980 85 V 0.738150 2.502927 86 V 0.747106 2.102215 87 V 0.763058 2.595416 88 V 0.804860 2.689972 89 V 0.813029 2.493353 90 V 0.824738 2.636227 91 V 0.835676 2.550319 92 V 0.847815 2.543834 93 V 0.849115 2.717500 94 V 0.859115 2.467538 95 V 0.866605 2.758924 96 V 0.882299 2.477140 97 V 0.888054 2.763389 98 V 0.891082 2.716574 99 V 0.897251 2.421028 100 V 0.904017 2.640412 101 V 0.919499 2.645894 102 V 0.950552 2.581711 103 V 0.962275 2.723177 104 V 0.973369 2.502661 105 V 0.985603 2.701794 106 V 1.011356 2.626867 107 V 1.053438 2.444083 108 V 1.076117 2.863422 109 V 1.120433 2.670314 110 V 1.129673 2.448772 111 V 1.140317 2.491338 112 V 1.148108 2.912341 113 V 1.199614 2.731647 114 V 1.202988 2.410001 115 V 1.251519 2.443008 116 V 1.289972 2.614641 117 V 1.314328 3.088247 118 V 1.329328 2.513766 119 V 1.399917 2.550919 120 V 1.415035 2.593791 121 V 1.441400 2.613816 122 V 1.462977 2.614752 123 V 1.486728 2.665681 124 V 1.533139 2.751279 125 V 1.563865 2.815552 126 V 1.584150 2.784680 127 V 1.629002 2.826462 128 V 1.644025 2.794672 129 V 1.679854 2.875089 130 V 1.732425 2.883879 131 V 1.746845 2.873350 132 V 1.759802 3.108724 133 V 1.792160 3.008151 134 V 1.857995 3.081152 135 V 1.870894 3.167635 136 V 1.893814 3.375208 137 V 1.898637 3.266030 138 V 1.944174 3.272838 139 V 1.961285 3.454026 140 V 1.963133 3.439929 141 V 1.988869 3.731250 142 V 2.013162 3.677577 143 V 2.015462 3.676382 144 V 2.023242 3.500485 145 V 2.059257 3.569055 146 V 2.077818 3.498399 147 V 2.098816 3.469748 148 V 2.113565 3.535465 149 V 2.181232 3.674440 150 V 2.183726 3.631558 151 V 2.237844 3.551370 152 V 2.261895 3.625860 153 V 2.278223 3.580930 154 V 2.279627 3.533979 155 V 2.316284 3.724496 156 V 2.318615 3.591505 157 V 2.372399 3.754120 158 V 2.414593 3.847202 159 V 2.448604 3.809397 160 V 2.459893 3.794915 161 V 2.464064 3.874414 162 V 2.482328 3.840161 163 V 2.510892 4.035288 164 V 2.550410 3.953407 165 V 2.590777 4.382848 166 V 2.633656 4.414813 167 V 2.648748 4.252937 168 V 2.674129 4.230542 169 V 2.691907 4.389542 170 V 2.701511 4.314827 171 V 2.754758 4.306824 172 V 2.767593 4.287610 173 V 2.803459 4.638538 174 V 2.888682 4.501861 175 V 2.896747 4.660079 176 V 2.943394 4.756898 177 V 3.132757 4.935433 178 V 3.137585 4.878520 179 V 4.011882 10.923889 180 V 4.124319 10.774097 181 V 4.127734 10.127353 182 V 4.223122 10.317904 183 V 4.288360 10.231832 184 V 4.360765 10.435639 185 V 4.379913 10.329768 186 V 4.448625 10.394578 187 V 4.509003 10.502706 188 V 4.603260 10.567487 189 V 4.870959 11.529682 Total kinetic energy from orbitals= 4.958692882547D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.474 -0.001 176.000 -16.889 -0.001 166.126 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 -0.000000147 0.000001532 0.000002289 2 6 -0.000001002 -0.000000097 0.000000959 3 6 -0.000000976 -0.000000221 0.000000572 4 1 -0.000000465 0.000000347 0.000001906 5 1 -0.000001147 0.000000087 -0.000000036 6 1 -0.000000728 0.000000021 0.000000639 7 1 0.000000995 -0.000000266 0.000001143 8 8 0.000002135 -0.000000995 0.000001230 9 8 -0.000000494 -0.000000784 0.000000884 10 6 0.000000583 -0.000000248 -0.000000591 11 6 0.000000881 0.000000252 0.000000385 12 6 0.000000078 0.000000994 -0.000000634 13 6 0.000000146 -0.000000126 -0.000001395 14 6 -0.000000536 -0.000000101 -0.000001145 15 6 0.000000218 0.000000003 -0.000000497 16 1 0.000001222 0.000000017 -0.000000050 17 1 0.000001448 -0.000000041 -0.000000105 18 1 0.000000579 -0.000000425 -0.000000148 19 1 -0.000000897 0.000000050 -0.000000965 20 1 -0.000001044 0.000000102 -0.000000774 21 1 -0.000000151 -0.000000067 -0.000000529 22 1 -0.000000405 -0.000000031 -0.000001663 23 1 -0.000000294 -0.000000003 -0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002289 RMS 0.000000836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001206 RMS 0.000000206 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D20 1 -0.54417 -0.54415 0.15998 -0.15998 -0.14213 D35 D59 D53 D67 D86 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 RFO step: Lambda0=2.330947935D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R3 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34824 0.00000 0.00000 0.00008 0.00008 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R11 4.34841 0.00000 0.00000 -0.00009 -0.00009 4.34832 R12 4.42192 0.00000 0.00000 0.00007 0.00007 4.42199 R13 4.42204 0.00000 0.00000 -0.00006 -0.00006 4.42199 R14 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A3 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A4 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A12 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A13 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A18 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A19 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A20 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A21 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A22 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A23 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A26 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 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0.00000 0.00000 0.00001 0.00001 1.69849 A48 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A49 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A50 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A51 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A52 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A53 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A54 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 D1 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D2 -2.37602 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D3 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D4 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D5 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D6 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.59238 0.00000 0.00000 -0.00001 -0.00001 -2.59239 D9 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D10 2.59240 0.00000 0.00000 -0.00001 -0.00001 2.59239 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D13 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D14 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.28042 0.00000 0.00000 0.00001 0.00001 -1.28041 D17 2.44534 0.00000 0.00000 -0.00001 -0.00001 2.44533 D18 0.64758 0.00000 0.00000 -0.00001 -0.00001 0.64757 D19 -0.18715 0.00000 0.00000 -0.00002 -0.00002 -0.18717 D20 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D21 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D22 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D23 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D24 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D25 3.03987 0.00000 0.00000 -0.00001 -0.00001 3.03987 D26 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D29 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D30 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D31 1.28039 0.00000 0.00000 0.00002 0.00002 1.28041 D32 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D33 -0.64756 0.00000 0.00000 -0.00001 -0.00001 -0.64757 D34 0.18716 0.00000 0.00000 0.00001 0.00001 0.18717 D35 -2.47177 0.00000 0.00000 0.00002 0.00002 -2.47174 D36 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D37 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D38 -1.12705 0.00000 0.00000 0.00000 0.00000 -1.12706 D39 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D40 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03987 D41 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D42 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D43 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D44 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12502 D45 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D46 -0.34151 0.00000 0.00000 0.00001 0.00001 -0.34149 D47 0.34148 0.00000 0.00000 0.00001 0.00001 0.34149 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 2.89299 0.00000 0.00000 0.00000 0.00000 2.89298 D50 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D53 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D54 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D55 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D56 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D57 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D58 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D59 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D60 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D61 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D62 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D63 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D64 -1.21344 0.00000 0.00000 0.00002 0.00002 -1.21342 D65 0.96151 0.00000 0.00000 0.00002 0.00002 0.96153 D66 2.96118 0.00000 0.00000 0.00002 0.00002 2.96120 D67 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D68 2.72543 0.00000 0.00000 0.00000 0.00000 2.72543 D69 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D70 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D71 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D72 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.16732 0.00000 0.00000 0.00000 0.00000 2.16732 D75 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D76 -2.16732 0.00000 0.00000 0.00000 0.00000 -2.16732 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D79 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D80 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -0.61977 0.00000 0.00000 -0.00003 -0.00003 -0.61980 D83 1.57374 0.00000 0.00000 -0.00003 -0.00003 1.57371 D84 -2.64954 0.00000 0.00000 -0.00003 -0.00003 -2.64956 D85 1.21341 0.00000 0.00000 0.00002 0.00002 1.21342 D86 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D87 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D88 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D89 -2.72542 0.00000 0.00000 0.00000 0.00000 -2.72542 D90 0.83038 0.00000 0.00000 0.00001 0.00001 0.83039 D91 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D92 1.55809 0.00000 0.00000 0.00000 0.00000 1.55809 D93 -1.16929 0.00000 0.00000 0.00001 0.00001 -1.16928 D94 -1.57368 0.00000 0.00000 -0.00003 -0.00003 -1.57371 D95 0.61982 0.00000 0.00000 -0.00003 -0.00003 0.61980 D96 2.64959 0.00000 0.00000 -0.00003 -0.00003 2.64956 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.044018D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R12 R(5,19) 2.34 -DE/DX = 0.0 ! ! R13 R(6,20) 2.34 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5834 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8902 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8905 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5613 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.561 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2924 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2471 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9511 -DE/DX = 0.0 ! ! A9 A(3,2,12) 107.0514 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4616 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.5823 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.2633 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2479 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9513 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.0493 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4617 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.5818 -DE/DX = 0.0 ! ! A18 A(8,3,15) 102.264 -DE/DX = 0.0 ! ! A19 A(2,5,19) 104.0154 -DE/DX = 0.0 ! ! A20 A(3,6,20) 104.0153 -DE/DX = 0.0 ! ! A21 A(1,8,3) 105.8377 -DE/DX = 0.0 ! ! A22 A(1,9,2) 105.8376 -DE/DX = 0.0 ! ! A23 A(11,10,15) 118.5413 -DE/DX = 0.0 ! ! A24 A(11,10,16) 119.7621 -DE/DX = 0.0 ! ! A25 A(15,10,16) 120.1309 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5411 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.7621 -DE/DX = 0.0 ! ! A28 A(12,11,17) 120.1309 -DE/DX = 0.0 ! ! A29 A(2,12,11) 97.3173 -DE/DX = 0.0 ! ! A30 A(2,12,13) 94.1911 -DE/DX = 0.0 ! ! A31 A(2,12,18) 99.4794 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.6688 -DE/DX = 0.0 ! ! A33 A(11,12,18) 119.0004 -DE/DX = 0.0 ! ! A34 A(13,12,18) 115.9485 -DE/DX = 0.0 ! ! A35 A(12,13,14) 112.8254 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.1648 -DE/DX = 0.0 ! ! A37 A(12,13,23) 108.0583 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.9627 -DE/DX = 0.0 ! ! A39 A(14,13,23) 109.1841 -DE/DX = 0.0 ! ! A40 A(19,13,23) 105.3238 -DE/DX = 0.0 ! ! A41 A(13,14,15) 112.8254 -DE/DX = 0.0 ! ! A42 A(13,14,20) 110.9629 -DE/DX = 0.0 ! ! A43 A(13,14,22) 109.184 -DE/DX = 0.0 ! ! A44 A(15,14,20) 110.1649 -DE/DX = 0.0 ! ! A45 A(15,14,22) 108.0581 -DE/DX = 0.0 ! ! A46 A(20,14,22) 105.3237 -DE/DX = 0.0 ! ! A47 A(3,15,10) 97.3156 -DE/DX = 0.0 ! ! A48 A(3,15,14) 94.19 -DE/DX = 0.0 ! ! A49 A(3,15,21) 99.4814 -DE/DX = 0.0 ! ! A50 A(10,15,14) 120.669 -DE/DX = 0.0 ! ! A51 A(10,15,21) 119.0006 -DE/DX = 0.0 ! ! A52 A(14,15,21) 115.9486 -DE/DX = 0.0 ! ! A53 A(5,19,13) 101.5924 -DE/DX = 0.0 ! ! A54 A(6,20,14) 101.592 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.1738 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -136.1358 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -17.2701 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.1738 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 136.1357 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 17.2699 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -148.5325 -DE/DX = 0.0 ! ! D9 D(5,2,3,15) 101.5773 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 148.5338 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D12 D(9,2,3,15) -109.8906 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) -101.5759 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) 109.8899 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) -0.0003 -DE/DX = 0.0 ! ! D16 D(3,2,5,19) -73.3628 -DE/DX = 0.0 ! ! D17 D(9,2,5,19) 140.1075 -DE/DX = 0.0 ! ! D18 D(12,2,5,19) 37.1037 -DE/DX = 0.0 ! ! D19 D(3,2,9,1) -10.7228 -DE/DX = 0.0 ! ! D20 D(5,2,9,1) 141.6203 -DE/DX = 0.0 ! ! D21 D(12,2,9,1) -123.7964 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -57.0956 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 64.5761 -DE/DX = 0.0 ! ! D24 D(3,2,12,18) -178.2272 -DE/DX = 0.0 ! ! D25 D(5,2,12,11) 174.1718 -DE/DX = 0.0 ! ! D26 D(5,2,12,13) -64.1564 -DE/DX = 0.0 ! ! D27 D(5,2,12,18) 53.0403 -DE/DX = 0.0 ! ! D28 D(9,2,12,11) 57.3792 -DE/DX = 0.0 ! ! D29 D(9,2,12,13) 179.0509 -DE/DX = 0.0 ! ! D30 D(9,2,12,18) -63.7524 -DE/DX = 0.0 ! ! D31 D(2,3,6,20) 73.361 -DE/DX = 0.0 ! ! D32 D(8,3,6,20) -140.1071 -DE/DX = 0.0 ! ! D33 D(15,3,6,20) -37.1027 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 10.7235 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -141.6217 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) 123.795 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 57.0959 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -64.5754 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.2277 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -174.1713 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 64.1573 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) -53.0395 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) -57.3786 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) -179.05 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) 63.7532 -DE/DX = 0.0 ! ! D46 D(2,5,19,13) -19.5668 -DE/DX = 0.0 ! ! D47 D(3,6,20,14) 19.5655 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 0.0007 -DE/DX = 0.0 ! ! D49 D(15,10,11,17) 165.756 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -165.7556 -DE/DX = 0.0 ! ! D51 D(16,10,11,17) -0.0003 -DE/DX = 0.0 ! ! D52 D(11,10,15,3) -66.0238 -DE/DX = 0.0 ! ! D53 D(11,10,15,14) 33.2861 -DE/DX = 0.0 ! ! D54 D(11,10,15,21) -171.1563 -DE/DX = 0.0 ! ! D55 D(16,10,15,3) 99.6784 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -161.0117 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) -5.4541 -DE/DX = 0.0 ! ! D58 D(10,11,12,2) 66.025 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -33.2872 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 171.1562 -DE/DX = 0.0 ! ! D61 D(17,11,12,2) -99.6762 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) 161.0115 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 5.455 -DE/DX = 0.0 ! ! D64 D(2,12,13,14) -69.525 -DE/DX = 0.0 ! ! D65 D(2,12,13,19) 55.0903 -DE/DX = 0.0 ! ! D66 D(2,12,13,23) 169.6631 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 31.5404 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) 156.1557 -DE/DX = 0.0 ! ! D69 D(11,12,13,23) -89.2716 -DE/DX = 0.0 ! ! D70 D(18,12,13,14) -172.1934 -DE/DX = 0.0 ! ! D71 D(18,12,13,19) -47.5781 -DE/DX = 0.0 ! ! D72 D(18,12,13,23) 66.9947 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0003 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 124.1781 -DE/DX = 0.0 ! ! D75 D(12,13,14,22) -120.1676 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -124.1783 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 0.0001 -DE/DX = 0.0 ! ! D78 D(19,13,14,22) 115.6544 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 120.1674 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -115.6543 -DE/DX = 0.0 ! ! D81 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D82 D(12,13,19,5) -35.5102 -DE/DX = 0.0 ! ! D83 D(14,13,19,5) 90.1684 -DE/DX = 0.0 ! ! D84 D(23,13,19,5) -151.8072 -DE/DX = 0.0 ! ! D85 D(13,14,15,3) 69.523 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -31.5396 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 172.1931 -DE/DX = 0.0 ! ! D88 D(20,14,15,3) -55.0926 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -156.1552 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 47.5775 -DE/DX = 0.0 ! ! D91 D(22,14,15,3) -169.6653 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 89.2721 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) -66.9952 -DE/DX = 0.0 ! ! D94 D(13,14,20,6) -90.1655 -DE/DX = 0.0 ! ! D95 D(15,14,20,6) 35.5133 -DE/DX = 0.0 ! ! D96 D(22,14,20,6) 151.8102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587459 -0.000018 0.207541 2 6 0 -0.755787 0.691712 -0.889909 3 6 0 -0.755794 -0.691688 -0.889951 4 1 0 -3.494636 -0.000003 -0.422546 5 1 0 -0.450593 1.346258 -1.694806 6 1 0 -0.450586 -1.346200 -1.694870 7 1 0 -2.855698 -0.000045 1.267704 8 8 0 -1.797167 -1.144057 -0.083130 9 8 0 -1.797164 1.144039 -0.083065 10 6 0 0.813644 -0.705746 1.466743 11 6 0 0.813607 0.705688 1.466764 12 6 0 1.102794 1.366386 0.286972 13 6 0 2.082724 0.778867 -0.707343 14 6 0 2.082769 -0.778794 -0.707364 15 6 0 1.102878 -1.366398 0.286939 16 1 0 0.370367 -1.245395 2.299823 17 1 0 0.370298 1.245289 2.299858 18 1 0 0.963921 2.445329 0.238394 19 1 0 1.882803 1.171811 -1.713293 20 1 0 1.882872 -1.171725 -1.713324 21 1 0 0.964063 -2.445346 0.238329 22 1 0 3.087822 -1.139813 -0.449044 23 1 0 3.087755 1.139939 -0.449014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244529 0.000000 3 C 2.244525 1.383400 0.000000 4 H 1.104527 2.863248 2.863241 0.000000 5 H 3.161895 1.081403 2.212276 3.563322 0.000000 6 H 3.161898 2.212283 1.081403 3.563326 2.692458 7 H 1.093571 3.089247 3.089246 1.806983 4.046422 8 O 1.420520 2.259516 1.392859 2.074961 3.257672 9 O 1.420523 1.392861 2.259515 2.074968 2.109942 10 C 3.694745 3.157501 2.831491 4.756970 3.975476 11 C 3.694714 2.831448 3.157497 4.756937 3.464687 12 C 3.935904 2.300990 3.012502 4.848381 2.518107 13 C 4.822270 2.845711 3.202040 5.638678 2.777537 14 C 4.822300 3.202048 2.845763 5.638713 3.450914 15 C 3.935973 3.012544 2.301079 4.848457 3.701228 16 H 3.831102 3.898076 3.427753 4.888818 4.831946 17 H 3.831045 3.427700 3.898057 4.888758 4.079387 18 H 4.311957 2.702894 3.751194 5.127887 2.635540 19 H 5.004601 2.805461 3.333574 5.652966 2.339981 20 H 5.004646 3.333606 2.805519 5.653020 3.433022 21 H 4.312063 3.751258 2.703006 5.128007 4.484922 22 H 5.825723 4.280441 3.894689 6.680466 4.500317 23 H 5.825686 3.894626 4.280438 6.680422 3.756923 6 7 8 9 10 6 H 0.000000 7 H 4.046423 0.000000 8 O 2.109940 2.062524 0.000000 9 O 3.257680 2.062523 2.288096 0.000000 10 C 3.464716 3.741885 3.067663 3.555268 0.000000 11 C 3.975470 3.741856 3.555259 3.067613 1.411434 12 C 3.701190 4.301003 3.853450 2.931914 2.401916 13 C 3.450910 5.375456 4.375024 3.946721 2.922549 14 C 2.777590 5.375481 3.946769 4.375033 2.518483 15 C 2.518179 4.301063 2.932004 3.853497 1.382771 16 H 4.079424 3.608831 3.222877 4.010703 1.087078 17 H 4.831927 3.608774 4.010675 3.222804 2.167296 18 H 4.484867 4.650680 4.539898 3.069248 3.385365 19 H 3.432990 5.719526 4.643582 4.024993 3.844600 20 H 2.340045 5.719564 4.025045 4.643616 3.387213 21 H 2.635643 4.650772 3.069378 4.539973 2.134909 22 H 3.756995 6.290606 4.898676 5.404906 3.005086 23 H 4.500322 6.290574 5.404903 4.898609 3.499751 11 12 13 14 15 11 C 0.000000 12 C 1.382773 0.000000 13 C 2.518483 1.514630 0.000000 14 C 2.922549 2.559463 1.557661 0.000000 15 C 2.401917 2.732784 2.559464 1.514630 0.000000 16 H 2.167296 3.377783 4.009096 3.491878 2.145441 17 H 1.087078 2.145443 3.491878 4.009096 3.377784 18 H 2.134909 1.088928 2.218836 3.541362 3.814568 19 H 3.387213 2.155768 1.098321 2.203801 3.324412 20 H 3.844602 3.324412 2.203803 1.098321 2.155769 21 H 3.385366 3.814566 3.541362 2.218836 1.088927 22 H 3.499750 3.280715 2.181347 1.098724 2.129088 23 H 3.005084 2.129090 1.098724 2.181348 3.280715 16 17 18 19 20 16 H 0.000000 17 H 2.490684 0.000000 18 H 4.268869 2.458072 0.000000 19 H 4.922951 4.289342 2.505050 0.000000 20 H 4.289341 4.922953 4.211503 2.343536 0.000000 21 H 2.458071 4.268869 4.890675 4.211500 2.505049 22 H 3.866779 4.542038 4.223360 2.897240 1.746805 23 H 4.542039 3.866778 2.585971 1.746805 2.897242 21 22 23 21 H 0.000000 22 H 2.585972 0.000000 23 H 4.223361 2.279752 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587459 0.000018 0.207541 2 6 0 0.755787 -0.691712 -0.889909 3 6 0 0.755794 0.691688 -0.889951 4 1 0 3.494636 0.000003 -0.422546 5 1 0 0.450593 -1.346258 -1.694806 6 1 0 0.450586 1.346200 -1.694870 7 1 0 2.855698 0.000045 1.267704 8 8 0 1.797167 1.144057 -0.083130 9 8 0 1.797164 -1.144039 -0.083065 10 6 0 -0.813644 0.705746 1.466743 11 6 0 -0.813607 -0.705688 1.466764 12 6 0 -1.102794 -1.366386 0.286972 13 6 0 -2.082724 -0.778867 -0.707343 14 6 0 -2.082769 0.778794 -0.707364 15 6 0 -1.102878 1.366398 0.286939 16 1 0 -0.370367 1.245395 2.299823 17 1 0 -0.370298 -1.245289 2.299858 18 1 0 -0.963921 -2.445329 0.238394 19 1 0 -1.882803 -1.171811 -1.713293 20 1 0 -1.882872 1.171725 -1.713324 21 1 0 -0.964063 2.445346 0.238329 22 1 0 -3.087822 1.139813 -0.449044 23 1 0 -3.087755 -1.139939 -0.449014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534231 0.9990686 0.9274431 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|WTC14|24-No v-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-2.587459,-0.000018,0.207541|C,-0.755787,0.691712,-0.889909|C,-0.75 5794,-0.691688,-0.889951|H,-3.494636,-0.000003,-0.422546|H,-0.450593,1 .346258,-1.694806|H,-0.450586,-1.3462,-1.69487|H,-2.855698,-0.000045,1 .267704|O,-1.797167,-1.144057,-0.08313|O,-1.797164,1.144039,-0.083065| C,0.813644,-0.705746,1.466743|C,0.813607,0.705688,1.466764|C,1.102794, 1.366386,0.286972|C,2.082724,0.778867,-0.707343|C,2.082769,-0.778794,- 0.707364|C,1.102878,-1.366398,0.286939|H,0.370367,-1.245395,2.299823|H ,0.370298,1.245289,2.299858|H,0.963921,2.445329,0.238394|H,1.882803,1. 171811,-1.713293|H,1.882872,-1.171725,-1.713324|H,0.964063,-2.445346,0 .238329|H,3.087822,-1.139813,-0.449044|H,3.087755,1.139939,-0.449014|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.008e-009|RMS F=8.365e-007|Dipole=0.0502469,0.0000064,-0.4264786|Polar=0.,0.,0.,0.,0 .,0.|Quadrupole=0.3300195,-1.7111646,1.3811451,0.0000045,-2.0997867,-0 .0001119|PG=C01 [X(C9H12O2)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 12 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 15:25:06 2016. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 2\cyclo_dioxole_TS_b3lyp_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.587459,-0.000018,0.207541 C,0,-0.755787,0.691712,-0.889909 C,0,-0.755794,-0.691688,-0.889951 H,0,-3.494636,-0.000003,-0.422546 H,0,-0.450593,1.346258,-1.694806 H,0,-0.450586,-1.3462,-1.69487 H,0,-2.855698,-0.000045,1.267704 O,0,-1.797167,-1.144057,-0.08313 O,0,-1.797164,1.144039,-0.083065 C,0,0.813644,-0.705746,1.466743 C,0,0.813607,0.705688,1.466764 C,0,1.102794,1.366386,0.286972 C,0,2.082724,0.778867,-0.707343 C,0,2.082769,-0.778794,-0.707364 C,0,1.102878,-1.366398,0.286939 H,0,0.370367,-1.245395,2.299823 H,0,0.370298,1.245289,2.299858 H,0,0.963921,2.445329,0.238394 H,0,1.882803,1.171811,-1.713293 H,0,1.882872,-1.171725,-1.713324 H,0,0.964063,-2.445346,0.238329 H,0,3.087822,-1.139813,-0.449044 H,0,3.087755,1.139939,-0.449014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(5,19) 2.34 calculate D2E/DX2 analytically ! ! R13 R(6,20) 2.34 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5834 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8902 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8905 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.5613 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.561 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2924 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2471 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9511 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.0514 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4616 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.5823 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.2633 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2479 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9513 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.0493 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4617 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 88.5818 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.264 calculate D2E/DX2 analytically ! ! A19 A(2,5,19) 104.0154 calculate D2E/DX2 analytically ! ! A20 A(3,6,20) 104.0153 calculate D2E/DX2 analytically ! ! A21 A(1,8,3) 105.8377 calculate D2E/DX2 analytically ! ! A22 A(1,9,2) 105.8376 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.5413 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 119.7621 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 120.1309 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5411 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.7621 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 120.1309 calculate D2E/DX2 analytically ! ! A29 A(2,12,11) 97.3173 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 94.1911 calculate D2E/DX2 analytically ! ! A31 A(2,12,18) 99.4794 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 120.6688 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 119.0004 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 115.9485 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 112.8254 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.1648 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 108.0583 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.9627 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 109.1841 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 105.3238 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 110.9629 calculate D2E/DX2 analytically ! ! A43 A(13,14,22) 109.184 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 110.1649 calculate D2E/DX2 analytically ! ! A45 A(15,14,22) 108.0581 calculate D2E/DX2 analytically ! ! A46 A(20,14,22) 105.3237 calculate D2E/DX2 analytically ! ! A47 A(3,15,10) 97.3156 calculate D2E/DX2 analytically ! ! A48 A(3,15,14) 94.19 calculate D2E/DX2 analytically ! ! A49 A(3,15,21) 99.4814 calculate D2E/DX2 analytically ! ! A50 A(10,15,14) 120.669 calculate D2E/DX2 analytically ! ! A51 A(10,15,21) 119.0006 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 115.9486 calculate D2E/DX2 analytically ! ! A53 A(5,19,13) 101.5924 calculate D2E/DX2 analytically ! ! A54 A(6,20,14) 101.592 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.1738 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -136.1358 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -17.2701 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.1738 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 136.1357 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 17.2699 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -148.5325 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,15) 101.5773 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 148.5338 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,15) -109.8906 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,6) -101.5759 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) 109.8899 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,15) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,19) -73.3628 calculate D2E/DX2 analytically ! ! D17 D(9,2,5,19) 140.1075 calculate D2E/DX2 analytically ! ! D18 D(12,2,5,19) 37.1037 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,1) -10.7228 calculate D2E/DX2 analytically ! ! D20 D(5,2,9,1) 141.6203 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,1) -123.7964 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -57.0956 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 64.5761 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,18) -178.2272 calculate D2E/DX2 analytically ! ! D25 D(5,2,12,11) 174.1718 calculate D2E/DX2 analytically ! ! D26 D(5,2,12,13) -64.1564 calculate D2E/DX2 analytically ! ! D27 D(5,2,12,18) 53.0403 calculate D2E/DX2 analytically ! ! D28 D(9,2,12,11) 57.3792 calculate D2E/DX2 analytically ! ! D29 D(9,2,12,13) 179.0509 calculate D2E/DX2 analytically ! ! D30 D(9,2,12,18) -63.7524 calculate D2E/DX2 analytically ! ! D31 D(2,3,6,20) 73.361 calculate D2E/DX2 analytically ! ! D32 D(8,3,6,20) -140.1071 calculate D2E/DX2 analytically ! ! D33 D(15,3,6,20) -37.1027 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 10.7235 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -141.6217 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) 123.795 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) 57.0959 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) -64.5754 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 178.2277 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) -174.1713 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) 64.1573 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) -53.0395 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) -57.3786 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) -179.05 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) 63.7532 calculate D2E/DX2 analytically ! ! D46 D(2,5,19,13) -19.5668 calculate D2E/DX2 analytically ! ! D47 D(3,6,20,14) 19.5655 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 0.0007 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,17) 165.756 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -165.7556 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,17) -0.0003 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,3) -66.0238 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,14) 33.2861 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,21) -171.1563 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,3) 99.6784 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -161.0117 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) -5.4541 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,2) 66.025 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -33.2872 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 171.1562 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,2) -99.6762 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) 161.0115 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 5.455 calculate D2E/DX2 analytically ! ! D64 D(2,12,13,14) -69.525 calculate D2E/DX2 analytically ! ! D65 D(2,12,13,19) 55.0903 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,23) 169.6631 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.5404 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) 156.1557 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,23) -89.2716 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,14) -172.1934 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,19) -47.5781 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,23) 66.9947 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 124.1781 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,22) -120.1676 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -124.1783 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 0.0001 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,22) 115.6544 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 120.1674 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -115.6543 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,5) -35.5102 calculate D2E/DX2 analytically ! ! D83 D(14,13,19,5) 90.1684 calculate D2E/DX2 analytically ! ! D84 D(23,13,19,5) -151.8072 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,3) 69.523 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -31.5396 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 172.1931 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,3) -55.0926 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -156.1552 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 47.5775 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,3) -169.6653 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 89.2721 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) -66.9952 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,6) -90.1655 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,6) 35.5133 calculate D2E/DX2 analytically ! ! D96 D(22,14,20,6) 151.8102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587459 -0.000018 0.207541 2 6 0 -0.755787 0.691712 -0.889909 3 6 0 -0.755794 -0.691688 -0.889951 4 1 0 -3.494636 -0.000003 -0.422546 5 1 0 -0.450593 1.346258 -1.694806 6 1 0 -0.450586 -1.346200 -1.694870 7 1 0 -2.855698 -0.000045 1.267704 8 8 0 -1.797167 -1.144057 -0.083130 9 8 0 -1.797164 1.144039 -0.083065 10 6 0 0.813644 -0.705746 1.466743 11 6 0 0.813607 0.705688 1.466764 12 6 0 1.102794 1.366386 0.286972 13 6 0 2.082724 0.778867 -0.707343 14 6 0 2.082769 -0.778794 -0.707364 15 6 0 1.102878 -1.366398 0.286939 16 1 0 0.370367 -1.245395 2.299823 17 1 0 0.370298 1.245289 2.299858 18 1 0 0.963921 2.445329 0.238394 19 1 0 1.882803 1.171811 -1.713293 20 1 0 1.882872 -1.171725 -1.713324 21 1 0 0.964063 -2.445346 0.238329 22 1 0 3.087822 -1.139813 -0.449044 23 1 0 3.087755 1.139939 -0.449014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244529 0.000000 3 C 2.244525 1.383400 0.000000 4 H 1.104527 2.863248 2.863241 0.000000 5 H 3.161895 1.081403 2.212276 3.563322 0.000000 6 H 3.161898 2.212283 1.081403 3.563326 2.692458 7 H 1.093571 3.089247 3.089246 1.806983 4.046422 8 O 1.420520 2.259516 1.392859 2.074961 3.257672 9 O 1.420523 1.392861 2.259515 2.074968 2.109942 10 C 3.694745 3.157501 2.831491 4.756970 3.975476 11 C 3.694714 2.831448 3.157497 4.756937 3.464687 12 C 3.935904 2.300990 3.012502 4.848381 2.518107 13 C 4.822270 2.845711 3.202040 5.638678 2.777537 14 C 4.822300 3.202048 2.845763 5.638713 3.450914 15 C 3.935973 3.012544 2.301079 4.848457 3.701228 16 H 3.831102 3.898076 3.427753 4.888818 4.831946 17 H 3.831045 3.427700 3.898057 4.888758 4.079387 18 H 4.311957 2.702894 3.751194 5.127887 2.635540 19 H 5.004601 2.805461 3.333574 5.652966 2.339981 20 H 5.004646 3.333606 2.805519 5.653020 3.433022 21 H 4.312063 3.751258 2.703006 5.128007 4.484922 22 H 5.825723 4.280441 3.894689 6.680466 4.500317 23 H 5.825686 3.894626 4.280438 6.680422 3.756923 6 7 8 9 10 6 H 0.000000 7 H 4.046423 0.000000 8 O 2.109940 2.062524 0.000000 9 O 3.257680 2.062523 2.288096 0.000000 10 C 3.464716 3.741885 3.067663 3.555268 0.000000 11 C 3.975470 3.741856 3.555259 3.067613 1.411434 12 C 3.701190 4.301003 3.853450 2.931914 2.401916 13 C 3.450910 5.375456 4.375024 3.946721 2.922549 14 C 2.777590 5.375481 3.946769 4.375033 2.518483 15 C 2.518179 4.301063 2.932004 3.853497 1.382771 16 H 4.079424 3.608831 3.222877 4.010703 1.087078 17 H 4.831927 3.608774 4.010675 3.222804 2.167296 18 H 4.484867 4.650680 4.539898 3.069248 3.385365 19 H 3.432990 5.719526 4.643582 4.024993 3.844600 20 H 2.340045 5.719564 4.025045 4.643616 3.387213 21 H 2.635643 4.650772 3.069378 4.539973 2.134909 22 H 3.756995 6.290606 4.898676 5.404906 3.005086 23 H 4.500322 6.290574 5.404903 4.898609 3.499751 11 12 13 14 15 11 C 0.000000 12 C 1.382773 0.000000 13 C 2.518483 1.514630 0.000000 14 C 2.922549 2.559463 1.557661 0.000000 15 C 2.401917 2.732784 2.559464 1.514630 0.000000 16 H 2.167296 3.377783 4.009096 3.491878 2.145441 17 H 1.087078 2.145443 3.491878 4.009096 3.377784 18 H 2.134909 1.088928 2.218836 3.541362 3.814568 19 H 3.387213 2.155768 1.098321 2.203801 3.324412 20 H 3.844602 3.324412 2.203803 1.098321 2.155769 21 H 3.385366 3.814566 3.541362 2.218836 1.088927 22 H 3.499750 3.280715 2.181347 1.098724 2.129088 23 H 3.005084 2.129090 1.098724 2.181348 3.280715 16 17 18 19 20 16 H 0.000000 17 H 2.490684 0.000000 18 H 4.268869 2.458072 0.000000 19 H 4.922951 4.289342 2.505050 0.000000 20 H 4.289341 4.922953 4.211503 2.343536 0.000000 21 H 2.458071 4.268869 4.890675 4.211500 2.505049 22 H 3.866779 4.542038 4.223360 2.897240 1.746805 23 H 4.542039 3.866778 2.585971 1.746805 2.897242 21 22 23 21 H 0.000000 22 H 2.585972 0.000000 23 H 4.223361 2.279752 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587459 0.000018 0.207541 2 6 0 0.755787 -0.691712 -0.889909 3 6 0 0.755794 0.691688 -0.889951 4 1 0 3.494636 0.000003 -0.422546 5 1 0 0.450593 -1.346258 -1.694806 6 1 0 0.450586 1.346200 -1.694870 7 1 0 2.855698 0.000045 1.267704 8 8 0 1.797167 1.144057 -0.083130 9 8 0 1.797164 -1.144039 -0.083065 10 6 0 -0.813644 0.705746 1.466743 11 6 0 -0.813607 -0.705688 1.466764 12 6 0 -1.102794 -1.366386 0.286972 13 6 0 -2.082724 -0.778867 -0.707343 14 6 0 -2.082769 0.778794 -0.707364 15 6 0 -1.102878 1.366398 0.286939 16 1 0 -0.370367 1.245395 2.299823 17 1 0 -0.370298 -1.245289 2.299858 18 1 0 -0.963921 -2.445329 0.238394 19 1 0 -1.882803 -1.171811 -1.713293 20 1 0 -1.882872 1.171725 -1.713324 21 1 0 -0.964063 2.445346 0.238329 22 1 0 -3.087822 1.139813 -0.449044 23 1 0 -3.087755 -1.139939 -0.449014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534231 0.9990686 0.9274431 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889588797885 0.000034640336 0.392195582209 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889588797885 0.000034640336 0.392195582209 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889588797885 0.000034640336 0.392195582209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889588797885 0.000034640336 0.392195582209 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428230464320 -1.307145913367 -1.681684362326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428230464320 -1.307145913367 -1.681684362326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428230464320 -1.307145913367 -1.681684362326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428230464320 -1.307145913367 -1.681684362326 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428243468994 1.307101218868 -1.681763730824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428243468994 1.307101218868 -1.681763730824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428243468994 1.307101218868 -1.681763730824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428243468994 1.307101218868 -1.681763730824 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.603904881941 0.000006440946 -0.798496287683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.603904881941 0.000006440946 -0.798496287683 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851497492625 -2.544058644030 -3.202719257508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851497492625 -2.544058644030 -3.202719257508 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851483829729 2.543949600266 -3.202840199980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851483829729 2.543949600266 -3.202840199980 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 5.396487046040 0.000085706260 2.395613308427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 5.396487046040 0.000085706260 2.395613308427 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396153168121 2.161954908049 -0.157093002563 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.396153168121 2.161954908049 -0.157093002563 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.396153168121 2.161954908049 -0.157093002563 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396153168121 2.161954908049 -0.157093002563 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396147868454 -2.161919897702 -0.156970170364 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.396147868454 -2.161919897702 -0.156970170364 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.396147868454 -2.161919897702 -0.156970170364 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396147868454 -2.161919897702 -0.156970170364 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537564535820 1.333666735391 2.771742508191 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.537564535820 1.333666735391 2.771742508191 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.537564535820 1.333666735391 2.771742508191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537564535820 1.333666735391 2.771742508191 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537494388017 -1.333556979247 2.771782192440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.537494388017 -1.333556979247 2.771782192440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.537494388017 -1.333556979247 2.771782192440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537494388017 -1.333556979247 2.771782192440 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.083978512510 -2.582095302494 0.542298418670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.083978512510 -2.582095302494 0.542298418670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.083978512510 -2.582095302494 0.542298418670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.083978512510 -2.582095302494 0.542298418670 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.935777936788 -1.471845452878 -1.336684621150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.935777936788 -1.471845452878 -1.336684621150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.935777936788 -1.471845452878 -1.336684621150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.935777936788 -1.471845452878 -1.336684621150 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.935863226016 1.471707244991 -1.336724305399 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.935863226016 1.471707244991 -1.336724305399 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.935863226016 1.471707244991 -1.336724305399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.935863226016 1.471707244991 -1.336724305399 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.084137690830 2.582118037825 0.542236057708 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.084137690830 2.582118037825 0.542236057708 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.084137690830 2.582118037825 0.542236057708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.084137690830 2.582118037825 0.542236057708 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.699892491963 2.353455624862 4.346035554975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.699892491963 2.353455624862 4.346035554975 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.699761698632 -2.353255018687 4.346101695390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.699761698632 -2.353255018687 4.346101695390 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.821546401016 -4.621002063061 0.450499302587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.821546401016 -4.621002063061 0.450499302587 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.557981935118 -2.214401966153 -3.237654624526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.557981935118 -2.214401966153 -3.237654624526 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.558112704686 2.214239256394 -3.237713206036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.558112704686 2.214239256394 -3.237713206036 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.821815531936 4.621034291867 0.450376470388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.821815531936 4.621034291867 0.450376470388 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835138203353 2.153934121450 -0.848570250752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.835138203353 2.153934121450 -0.848570250752 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835011223538 -2.154172809437 -0.848513558968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835011223538 -2.154172809437 -0.848513558968 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1475149970 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: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 2\cyclo_dioxole_TS_b3lyp_jmol.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) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.16D-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= 1.79D-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. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 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 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00007 0.00036 0.04865 -0.00053 0.00000 3 2PX -0.00005 -0.00026 -0.00093 -0.00014 0.00000 4 2PY 0.00043 -0.00009 0.00000 0.00000 -0.00006 5 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00055 -0.00271 -0.01346 0.00269 0.00000 7 3PX 0.00016 0.00080 0.00021 -0.00125 0.00000 8 3PY -0.00116 0.00023 0.00000 0.00000 -0.00003 9 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00003 0.00014 -0.00874 0.00018 0.00000 11 4YY 0.00007 0.00037 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00019 0.00004 0.00000 0.00000 -0.00004 14 4XZ 0.00001 0.00005 0.00006 0.00017 0.00000 15 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70209 -0.70232 17 2S -0.00010 0.00027 -0.00037 0.03460 -0.03562 18 2PX -0.00018 0.00018 0.00006 0.00042 -0.00032 19 2PY 0.00006 -0.00014 -0.00013 -0.00028 -0.00007 20 2PZ -0.00015 0.00017 0.00003 0.00052 -0.00061 21 3S 0.00134 -0.00161 0.00100 -0.00727 0.01891 22 3PX 0.00097 -0.00057 0.00084 0.00005 -0.00002 23 3PY -0.00036 0.00057 0.00051 0.00055 0.00447 24 3PZ 0.00088 -0.00055 0.00071 -0.00060 0.00249 25 4XX -0.00007 0.00007 0.00012 -0.00638 0.00611 26 4YY -0.00014 0.00002 -0.00003 -0.00643 0.00590 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-0.00002 0.00001 171 172 173 174 175 171 4XY 0.00038 172 4XZ 0.00000 0.00090 173 4YZ 0.00000 0.00000 0.00071 174 16 H 1S 0.00000 0.00003 -0.00001 0.21724 175 2S 0.00000 0.00013 -0.00004 0.11526 0.16429 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00090 177 2S 0.00000 0.00000 0.00000 -0.00090 -0.00524 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00005 -0.00003 0.00000 -0.00018 184 21 H 1S 0.00018 0.00001 0.00002 -0.00002 -0.00105 185 2S 0.00003 0.00000 0.00001 -0.00108 -0.00576 186 22 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 187 2S -0.00002 0.00001 -0.00001 0.00000 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21724 177 2S 0.11525 0.16429 178 18 H 1S -0.00002 -0.00105 0.21689 179 2S -0.00108 -0.00576 0.11507 0.16312 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00029 0.21677 181 2S 0.00000 -0.00018 -0.00039 -0.00053 0.11803 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00016 -0.00166 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00010 0.00037 188 23 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00052 189 2S 0.00000 -0.00006 -0.00016 -0.00027 -0.00805 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.00166 0.21677 183 2S -0.00812 0.11803 0.17241 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21689 185 2S -0.00016 -0.00029 -0.00053 0.11507 0.16312 186 22 H 1S 0.00043 -0.00052 -0.00875 0.00000 -0.00010 187 2S 0.00391 -0.00805 -0.02613 -0.00016 -0.00027 188 23 H 1S -0.00875 0.00000 0.00043 0.00000 0.00000 189 2S -0.02613 0.00037 0.00391 0.00000 -0.00010 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67632 4 2PY 0.53364 5 2PZ 0.77482 6 3S 0.44897 7 3PX 0.18880 8 3PY 0.10122 9 3PZ 0.28845 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01050 13 4XY 0.02513 14 4XZ 0.01632 15 4YZ 0.01270 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75457 20 2PZ 0.64391 21 3S 0.48907 22 3PX 0.27373 23 3PY 0.17607 24 3PZ 0.24779 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75457 35 2PZ 0.64392 36 3S 0.48907 37 3PX 0.27373 38 3PY 0.17607 39 3PZ 0.24779 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54065 47 2S 0.33334 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31107 52 7 H 1S 0.54105 53 2S 0.30638 54 8 O 1S 1.99235 55 2S 0.89849 56 2PX 0.90462 57 2PY 0.96624 58 2PZ 1.04402 59 3S 1.01130 60 3PX 0.48633 61 3PY 0.56109 62 3PZ 0.60066 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90462 72 2PY 0.96624 73 2PZ 1.04402 74 3S 1.01131 75 3PX 0.48633 76 3PY 0.56109 77 3PZ 0.60066 78 4XX 0.00299 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60696 87 2PY 0.74878 88 2PZ 0.72129 89 3S 0.49775 90 3PX 0.40281 91 3PY 0.20002 92 3PZ 0.21533 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00312 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60697 102 2PY 0.74878 103 2PZ 0.72128 104 3S 0.49775 105 3PX 0.40281 106 3PY 0.20002 107 3PZ 0.21533 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00312 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60226 117 2PY 0.72574 118 2PZ 0.69717 119 3S 0.58679 120 3PX 0.33970 121 3PY 0.24543 122 3PZ 0.24618 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70886 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58576 135 3PX 0.31162 136 3PY 0.27242 137 3PZ 0.30475 138 4XX 0.00442 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00536 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70886 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31162 151 3PY 0.27242 152 3PZ 0.30475 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00535 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60226 162 2PY 0.72574 163 2PZ 0.69717 164 3S 0.58678 165 3PX 0.33971 166 3PY 0.24542 167 3PZ 0.24618 168 4XX -0.01606 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34344 176 17 H 1S 0.53326 177 2S 0.34344 178 18 H 1S 0.53316 179 2S 0.34211 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34212 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653399 -0.062514 -0.062514 0.344924 0.005511 0.005511 2 C -0.062514 4.925832 0.511384 0.005053 0.363411 -0.045551 3 C -0.062514 0.511384 4.925817 0.005053 -0.045551 0.363412 4 H 0.344924 0.005053 0.005053 0.685953 0.000721 0.000721 5 H 0.005511 0.363411 -0.045551 0.000721 0.566952 -0.000242 6 H 0.005511 -0.045551 0.363412 0.000721 -0.000242 0.566948 7 H 0.370048 0.005086 0.005086 -0.067647 -0.000316 -0.000316 8 O 0.265670 -0.040897 0.232654 -0.050471 0.002095 -0.034866 9 O 0.265670 0.232648 -0.040897 -0.050471 -0.034866 0.002095 10 C 0.002093 -0.027137 -0.014275 0.000173 0.001155 -0.000242 11 C 0.002094 -0.014281 -0.027140 0.000173 -0.000241 0.001155 12 C 0.001062 0.108685 -0.005100 -0.000104 -0.025388 0.001566 13 C 0.000003 -0.016333 -0.008677 0.000003 -0.002066 0.000177 14 C 0.000003 -0.008676 -0.016328 0.000003 0.000177 -0.002066 15 C 0.001062 -0.005097 0.108677 -0.000104 0.001566 -0.025383 16 H 0.000109 0.000247 0.000047 0.000002 0.000012 -0.000105 17 H 0.000109 0.000046 0.000247 0.000002 -0.000105 0.000012 18 H -0.000074 -0.008927 0.000945 0.000000 0.000007 -0.000045 19 H -0.000011 -0.005289 0.000464 0.000001 0.007913 -0.000511 20 H -0.000011 0.000464 -0.005288 0.000001 -0.000511 0.007911 21 H -0.000074 0.000944 -0.008924 0.000000 -0.000045 0.000007 22 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 23 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.370048 0.265670 0.265670 0.002093 0.002094 0.001062 2 C 0.005086 -0.040897 0.232648 -0.027137 -0.014281 0.108685 3 C 0.005086 0.232654 -0.040897 -0.014275 -0.027140 -0.005100 4 H -0.067647 -0.050471 -0.050471 0.000173 0.000173 -0.000104 5 H -0.000316 0.002095 -0.034866 0.001155 -0.000241 -0.025388 6 H -0.000316 -0.034866 0.002095 -0.000242 0.001155 0.001566 7 H 0.603077 -0.034081 -0.034082 -0.000027 -0.000027 0.000223 8 O -0.034081 8.198862 -0.046016 0.001624 0.002495 -0.000063 9 O -0.034082 -0.046016 8.198875 0.002494 0.001624 -0.020447 10 C -0.000027 0.001624 0.002494 4.863735 0.513840 -0.040452 11 C -0.000027 0.002495 0.001624 0.513840 4.863747 0.567557 12 C 0.000223 -0.000063 -0.020447 -0.040452 0.567557 4.996753 13 C -0.000003 0.000172 0.000367 -0.030117 -0.024796 0.371237 14 C -0.000003 0.000367 0.000172 -0.024796 -0.030117 -0.035091 15 C 0.000223 -0.020443 -0.000063 0.567563 -0.040453 -0.023076 16 H 0.000088 0.000455 -0.000013 0.366954 -0.050071 0.005863 17 H 0.000088 -0.000013 0.000455 -0.050070 0.366954 -0.049076 18 H 0.000003 -0.000014 0.000695 0.007059 -0.038390 0.361728 19 H -0.000001 -0.000004 0.000142 0.000899 0.003490 -0.037709 20 H -0.000001 0.000142 -0.000004 0.003489 0.000899 0.001629 21 H 0.000003 0.000694 -0.000014 -0.038391 0.007059 0.000197 22 H 0.000000 -0.000024 -0.000001 -0.005806 0.001827 0.002205 23 H 0.000000 -0.000001 -0.000024 0.001827 -0.005806 -0.034289 13 14 15 16 17 18 1 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 2 C -0.016333 -0.008676 -0.005097 0.000247 0.000046 -0.008927 3 C -0.008677 -0.016328 0.108677 0.000047 0.000247 0.000945 4 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 5 H -0.002066 0.000177 0.001566 0.000012 -0.000105 0.000007 6 H 0.000177 -0.002066 -0.025383 -0.000105 0.000012 -0.000045 7 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 8 O 0.000172 0.000367 -0.020443 0.000455 -0.000013 -0.000014 9 O 0.000367 0.000172 -0.000063 -0.000013 0.000455 0.000695 10 C -0.030117 -0.024796 0.567563 0.366954 -0.050070 0.007059 11 C -0.024796 -0.030117 -0.040453 -0.050071 0.366954 -0.038390 12 C 0.371237 -0.035091 -0.023076 0.005863 -0.049076 0.361728 13 C 5.075085 0.329148 -0.035091 -0.000116 0.005622 -0.053191 14 C 0.329148 5.075078 0.371240 0.005622 -0.000116 0.005215 15 C -0.035091 0.371240 4.996739 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612035 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612034 -0.007911 18 H -0.053191 0.005215 0.000197 -0.000146 -0.007911 0.610155 19 H 0.356911 -0.028744 0.001629 0.000016 -0.000185 -0.001211 20 H -0.028744 0.356911 -0.037708 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053191 0.361728 -0.007911 -0.000146 -0.000003 22 H -0.035155 0.368642 -0.034290 -0.000064 -0.000002 -0.000109 23 H 0.368641 -0.035154 0.002205 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 2 C -0.005289 0.000464 0.000944 0.000388 0.002107 3 C 0.000464 -0.005288 -0.008924 0.002106 0.000388 4 H 0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.007913 -0.000511 -0.000045 0.000014 -0.000275 6 H -0.000511 0.007911 0.000007 -0.000275 0.000014 7 H -0.000001 -0.000001 0.000003 0.000000 0.000000 8 O -0.000004 0.000142 0.000694 -0.000024 -0.000001 9 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 10 C 0.000899 0.003489 -0.038391 -0.005806 0.001827 11 C 0.003490 0.000899 0.007059 0.001827 -0.005806 12 C -0.037709 0.001629 0.000197 0.002205 -0.034289 13 C 0.356911 -0.028744 0.005215 -0.035155 0.368641 14 C -0.028744 0.356911 -0.053191 0.368642 -0.035154 15 C 0.001629 -0.037708 0.361728 -0.034290 0.002205 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625248 -0.011487 -0.000165 0.004711 -0.043450 20 H -0.011487 0.625246 -0.001211 -0.043450 0.004711 21 H -0.000165 -0.001211 0.610156 -0.000542 -0.000109 22 H 0.004711 -0.043450 -0.000542 0.601475 -0.010679 23 H -0.043450 0.004711 -0.000109 -0.010679 0.601473 Mulliken charges: 1 1 C 0.207926 2 C 0.078408 3 C 0.078414 4 H 0.126015 5 H 0.160070 6 H 0.160069 7 H 0.152578 8 O -0.478336 9 O -0.478340 10 C -0.101594 11 C -0.101593 12 C -0.147910 13 C -0.278292 14 C -0.278296 15 C -0.147907 16 H 0.123298 17 H 0.123298 18 H 0.124725 19 H 0.127344 20 H 0.127346 21 H 0.124723 22 H 0.149027 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486519 2 C 0.238477 3 C 0.238483 8 O -0.478336 9 O -0.478340 10 C 0.021704 11 C 0.021705 12 C -0.023184 13 C -0.001921 14 C -0.001923 15 C -0.023184 APT charges: 1 1 C 0.812942 2 C 0.311539 3 C 0.311554 4 H -0.128396 5 H 0.010280 6 H 0.010278 7 H -0.052745 8 O -0.647138 9 O -0.647129 10 C -0.068041 11 C -0.068063 12 C 0.096368 13 C 0.094287 14 C 0.094286 15 C 0.096359 16 H 0.007985 17 H 0.007987 18 H -0.023346 19 H -0.045913 20 H -0.045912 21 H -0.023348 22 H -0.051917 23 H -0.051917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631801 2 C 0.321819 3 C 0.321832 8 O -0.647138 9 O -0.647129 10 C -0.060056 11 C -0.060076 12 C 0.073022 13 C -0.003543 14 C -0.003543 15 C 0.073011 Electronic spatial extent (au): = 1485.1519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8243 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8243 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= -0.0001 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0003 XXZ= 0.4501 XZZ= 11.0205 YZZ= 0.0004 YYZ= -2.8064 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8826 YYYY= -453.5189 ZZZZ= -374.8203 XXXY= 0.0014 XXXZ= 18.8574 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= 10.3960 ZZZY= -0.0004 XXYY= -281.2186 XXZZ= -255.2243 YYZZ= -134.5004 XXYZ= 0.0003 YYXZ= 1.1865 ZZXY= -0.0001 N-N= 6.491475149970D+02 E-N=-2.463402788472D+03 KE= 4.958692885955D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026209 2 O -19.168145 29.026409 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891300 9 O -10.184983 15.885116 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290469 13 O -1.006406 2.783781 14 O -0.830584 1.393775 15 O -0.761100 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696634 20 O -0.606735 1.505254 21 O -0.585295 1.405904 22 O -0.528810 1.344192 23 O -0.500668 1.235644 24 O -0.494693 0.988540 25 O -0.470843 1.372461 26 O -0.453095 1.129715 27 O -0.451443 1.558044 28 O -0.439882 1.455840 29 O -0.408474 1.373781 30 O -0.397518 1.222880 31 O -0.388483 1.335197 32 O -0.379531 1.738065 33 O -0.362682 1.577261 34 O -0.351210 2.030422 35 O -0.345827 1.372139 36 O -0.328502 2.080128 37 O -0.322521 1.474652 38 O -0.317248 1.376125 39 O -0.274649 1.485702 40 O -0.196483 1.364458 41 O -0.190516 1.731268 42 V -0.004620 1.485932 43 V 0.015432 1.609502 44 V 0.081001 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183770 47 V 0.119650 0.934081 48 V 0.130578 1.027785 49 V 0.133834 1.168543 50 V 0.145664 1.769715 51 V 0.154505 1.476266 52 V 0.169648 1.340509 53 V 0.171652 1.165966 54 V 0.175192 1.480701 55 V 0.180018 1.673965 56 V 0.197235 1.280010 57 V 0.202998 1.210212 58 V 0.212508 2.247442 59 V 0.242898 1.377320 60 V 0.243185 1.426400 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328671 1.784393 65 V 0.375845 2.420546 66 V 0.435525 1.974858 67 V 0.470780 1.836067 68 V 0.482678 1.849508 69 V 0.487318 1.723761 70 V 0.505736 1.943590 71 V 0.530408 2.089143 72 V 0.534097 2.108732 73 V 0.546822 2.682768 74 V 0.570172 2.010599 75 V 0.573647 2.105148 76 V 0.582500 1.892899 77 V 0.582920 2.333193 78 V 0.605968 2.037507 79 V 0.626449 1.941505 80 V 0.646685 2.544749 81 V 0.651716 2.585749 82 V 0.680284 2.396477 83 V 0.691772 2.207456 84 V 0.725478 2.419980 85 V 0.738150 2.502927 86 V 0.747106 2.102215 87 V 0.763058 2.595416 88 V 0.804860 2.689972 89 V 0.813029 2.493353 90 V 0.824738 2.636227 91 V 0.835676 2.550319 92 V 0.847815 2.543834 93 V 0.849114 2.717500 94 V 0.859115 2.467538 95 V 0.866605 2.758924 96 V 0.882299 2.477140 97 V 0.888054 2.763389 98 V 0.891082 2.716574 99 V 0.897251 2.421028 100 V 0.904017 2.640412 101 V 0.919499 2.645894 102 V 0.950552 2.581711 103 V 0.962275 2.723177 104 V 0.973369 2.502660 105 V 0.985603 2.701794 106 V 1.011356 2.626867 107 V 1.053437 2.444083 108 V 1.076117 2.863422 109 V 1.120433 2.670314 110 V 1.129673 2.448772 111 V 1.140317 2.491338 112 V 1.148108 2.912341 113 V 1.199614 2.731647 114 V 1.202988 2.410001 115 V 1.251519 2.443008 116 V 1.289972 2.614641 117 V 1.314328 3.088247 118 V 1.329328 2.513766 119 V 1.399917 2.550919 120 V 1.415035 2.593791 121 V 1.441400 2.613816 122 V 1.462977 2.614752 123 V 1.486728 2.665681 124 V 1.533139 2.751279 125 V 1.563865 2.815552 126 V 1.584150 2.784681 127 V 1.629002 2.826462 128 V 1.644025 2.794672 129 V 1.679854 2.875089 130 V 1.732425 2.883879 131 V 1.746845 2.873350 132 V 1.759802 3.108724 133 V 1.792160 3.008151 134 V 1.857995 3.081152 135 V 1.870894 3.167635 136 V 1.893814 3.375208 137 V 1.898637 3.266030 138 V 1.944174 3.272838 139 V 1.961285 3.454026 140 V 1.963133 3.439929 141 V 1.988869 3.731250 142 V 2.013162 3.677577 143 V 2.015462 3.676383 144 V 2.023242 3.500485 145 V 2.059257 3.569055 146 V 2.077818 3.498399 147 V 2.098816 3.469748 148 V 2.113565 3.535465 149 V 2.181232 3.674440 150 V 2.183726 3.631558 151 V 2.237844 3.551370 152 V 2.261895 3.625860 153 V 2.278223 3.580930 154 V 2.279627 3.533979 155 V 2.316284 3.724496 156 V 2.318615 3.591505 157 V 2.372398 3.754120 158 V 2.414593 3.847202 159 V 2.448604 3.809397 160 V 2.459893 3.794915 161 V 2.464064 3.874414 162 V 2.482328 3.840161 163 V 2.510892 4.035288 164 V 2.550410 3.953407 165 V 2.590777 4.382848 166 V 2.633656 4.414813 167 V 2.648748 4.252937 168 V 2.674129 4.230542 169 V 2.691907 4.389542 170 V 2.701511 4.314827 171 V 2.754758 4.306824 172 V 2.767593 4.287610 173 V 2.803459 4.638538 174 V 2.888682 4.501861 175 V 2.896747 4.660079 176 V 2.943394 4.756898 177 V 3.132757 4.935432 178 V 3.137585 4.878521 179 V 4.011882 10.923889 180 V 4.124319 10.774097 181 V 4.127734 10.127353 182 V 4.223122 10.317904 183 V 4.288360 10.231832 184 V 4.360765 10.435639 185 V 4.379913 10.329768 186 V 4.448625 10.394578 187 V 4.509003 10.502706 188 V 4.603260 10.567487 189 V 4.870959 11.529682 Total kinetic energy from orbitals= 4.958692885954D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.474 -0.001 176.000 -16.889 -0.001 166.126 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 --- -520.9316 -6.4015 -4.6806 -4.6027 -0.0003 0.0009 Low frequencies --- 0.0009 65.8841 111.1122 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842132 6.7624708 5.4547606 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 -- -520.9316 65.8737 111.1116 Red. masses -- 7.0574 3.4204 2.2871 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 2 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 5 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 8 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 10 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 11 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 12 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 13 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 15 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 16 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 17 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 18 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 19 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 20 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 21 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 22 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 23 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8463 162.6231 167.6332 Red. masses -- 4.4020 2.6032 4.6584 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 2 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 5 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 6 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 7 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 8 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 9 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 10 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 11 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 12 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 16 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 17 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 18 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 19 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 20 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 21 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 22 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 23 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5607 264.5680 391.1459 Red. masses -- 4.1727 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 3 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 4 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 5 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 6 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 7 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 8 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 9 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 10 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 12 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 14 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 15 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 16 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 17 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 19 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5271 549.2874 582.5754 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 3 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 4 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 5 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 6 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 7 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 8 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 9 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 12 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 15 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 16 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 18 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 21 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 13 14 15 A A A Frequencies -- 597.3792 700.9944 744.6222 Red. masses -- 5.4916 1.1696 6.5796 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8457 1.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 2 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 3 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 0.11 0.03 0.07 4 1 0.00 0.00 -0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 5 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 -0.01 0.27 -0.12 6 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 -0.01 -0.27 -0.12 7 1 0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 8 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 9 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 10 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 11 6 0.08 0.03 0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 13 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 14 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 15 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 16 1 0.04 0.22 0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 17 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 18 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 19 1 0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 21 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 22 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 17 18 A A A Frequencies -- 781.1984 817.5866 818.3773 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4363 0.9462 26.6197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 3 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 6 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 8 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 9 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 10 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 11 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 12 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 15 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 16 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 18 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 19 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 21 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 23 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 19 20 21 A A A Frequencies -- 837.5996 849.3890 866.8327 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6886 1.7034 IR Inten -- 0.6362 1.7941 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 4 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 5 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 6 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 10 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 11 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 12 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 16 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 20 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 21 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 22 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 23 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8630 961.4584 961.7346 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1785 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 3 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 4 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 5 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 -0.01 -0.01 6 1 -0.05 0.03 0.06 -0.09 0.16 0.12 0.03 0.00 0.01 7 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 10 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 -0.12 -0.04 -0.03 11 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 12 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.02 0.10 0.00 13 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 -0.07 -0.04 -0.01 14 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 15 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.02 0.10 0.00 16 1 -0.10 -0.23 0.24 0.31 -0.09 -0.14 0.53 -0.12 -0.32 17 1 0.10 -0.23 -0.24 0.31 0.09 -0.14 -0.53 -0.12 0.32 18 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.04 0.11 -0.11 19 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 21 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.05 0.11 0.11 22 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 25 26 27 A A A Frequencies -- 972.1238 1008.1364 1016.8899 Red. masses -- 3.5433 1.7772 5.8222 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0235 6.3568 2.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 2 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 3 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 4 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 5 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 6 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 7 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 8 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 9 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 10 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 14 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 15 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 16 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 17 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 18 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 19 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 20 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 22 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9492 1051.8557 1072.3425 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6114 5.3945 82.5899 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 2 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 3 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 4 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 5 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 6 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 7 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 8 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 9 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 10 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 11 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 12 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 15 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 16 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 18 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 20 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 21 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 23 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 31 32 33 A A A Frequencies -- 1080.2123 1111.3755 1163.9657 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4125 4.7888 9.4436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 4 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 5 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 6 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 7 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 8 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 9 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 10 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 16 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 17 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 18 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 19 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 20 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 22 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 23 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6603 1191.3278 1198.8555 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2598 0.0072 235.7049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 3 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 4 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 5 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 6 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 7 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 10 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 17 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 18 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 19 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 22 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5747 1233.9268 1290.5957 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8121 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 5 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 6 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 7 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 9 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 17 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 19 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 22 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0115 1324.0198 1370.2925 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8583 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.36 -0.46 0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 6 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 0.01 0.00 0.00 7 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 16 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 17 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 0.00 0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 19 1 0.00 0.07 -0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 20 1 0.00 0.07 0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 1 0.00 0.00 -0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 22 1 -0.02 -0.06 -0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 23 1 0.02 -0.06 0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1419 1459.6423 1461.2548 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4395 58.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 2 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 4 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 5 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 6 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 7 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 8 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 9 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 14 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 15 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 16 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 19 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 21 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 22 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5669 1518.1601 1539.0060 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7020 0.8049 9.8828 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 0.01 0.00 0.01 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 5 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 11 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 12 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 16 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 19 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 20 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 21 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 22 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 23 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9758 1573.4705 1613.1461 Red. masses -- 2.6955 1.2343 3.8025 Frc consts -- 3.9094 1.8004 5.8299 IR Inten -- 18.6347 1.2022 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 3 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 4 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 5 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 6 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 7 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 14 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 15 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 16 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7242 3016.4993 3032.3271 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7002 36.2148 76.5051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 14 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.15 -0.42 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4168 3058.2827 3111.4613 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7207 54.7741 40.9699 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 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 14 6 0.04 0.01 -0.05 -0.04 0.00 0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 20 1 -0.11 -0.21 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.36 0.13 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.36 0.13 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3510 3163.3284 3182.8040 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0071 2.4061 29.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 16 1 0.13 0.16 0.24 0.08 0.11 0.16 0.26 0.31 0.49 17 1 -0.13 0.16 -0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 18 1 0.09 -0.62 -0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 19 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 1 -0.08 -0.62 0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6365 3240.2326 3259.6147 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2847 0.3587 8.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 6 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.886491806.423711945.93195 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00001 Z -0.02684 -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): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38772 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.86 189.70 233.98 241.19 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.06 4362.84 4364.40 4400.18 4476.69 4547.03 4551.32 4579.34 4602.12 4661.97 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= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 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 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133078D-72 -72.875895 -167.802949 Total V=0 0.126420D+17 16.101816 37.075801 Vib (Bot) 0.279831D-86 -86.553104 -199.295886 Vib (Bot) 1 0.313258D+01 0.495903 1.141858 Vib (Bot) 2 0.184286D+01 0.265493 0.611319 Vib (Bot) 3 0.154552D+01 0.189073 0.435357 Vib (Bot) 4 0.124214D+01 0.094172 0.216839 Vib (Bot) 5 0.120311D+01 0.080304 0.184908 Vib (Bot) 6 0.845959D+00 -0.072651 -0.167285 Vib (Bot) 7 0.732486D+00 -0.135201 -0.311312 Vib (Bot) 8 0.458611D+00 -0.338556 -0.779553 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191172 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265832D+03 2.424607 5.582864 Vib (V=0) 1 0.367224D+01 0.564931 1.300801 Vib (V=0) 2 0.240949D+01 0.381924 0.879413 Vib (V=0) 3 0.212438D+01 0.327233 0.753481 Vib (V=0) 4 0.183900D+01 0.264582 0.609222 Vib (V=0) 5 0.180287D+01 0.255964 0.589379 Vib (V=0) 6 0.148267D+01 0.171045 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164219 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645103D+06 5.809629 13.377166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000164 0.000001522 0.000002287 2 6 -0.000001013 -0.000000160 0.000000948 3 6 -0.000001002 -0.000000184 0.000000570 4 1 -0.000000458 0.000000349 0.000001914 5 1 -0.000001147 0.000000091 -0.000000029 6 1 -0.000000730 0.000000029 0.000000656 7 1 0.000000996 -0.000000264 0.000001150 8 8 0.000002166 -0.000000974 0.000001208 9 8 -0.000000482 -0.000000789 0.000000875 10 6 0.000000582 -0.000000262 -0.000000581 11 6 0.000000880 0.000000245 0.000000431 12 6 0.000000071 0.000001006 -0.000000661 13 6 0.000000171 -0.000000137 -0.000001409 14 6 -0.000000525 -0.000000103 -0.000001149 15 6 0.000000209 -0.000000002 -0.000000505 16 1 0.000001222 0.000000017 -0.000000049 17 1 0.000001446 -0.000000034 -0.000000102 18 1 0.000000579 -0.000000412 -0.000000148 19 1 -0.000000901 0.000000053 -0.000000967 20 1 -0.000001045 0.000000104 -0.000000774 21 1 -0.000000150 -0.000000064 -0.000000529 22 1 -0.000000409 -0.000000028 -0.000001662 23 1 -0.000000296 -0.000000002 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000838 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001200 RMS 0.000000207 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D20 1 -0.54417 -0.54416 0.15998 -0.15998 -0.14213 D35 D59 D53 D67 D86 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 67.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R3 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34824 0.00000 0.00000 0.00008 0.00008 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R11 4.34841 0.00000 0.00000 -0.00009 -0.00009 4.34832 R12 4.42192 0.00000 0.00000 0.00007 0.00007 4.42199 R13 4.42204 0.00000 0.00000 -0.00006 -0.00006 4.42199 R14 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A3 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A4 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A12 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A13 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A18 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A19 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A20 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A21 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A22 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A23 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A26 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A29 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A30 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A31 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A32 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A33 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A34 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A37 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A38 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A40 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A45 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A46 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A47 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A48 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A49 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A50 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A51 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A52 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A53 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A54 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 D1 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D2 -2.37602 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D3 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D4 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D5 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D6 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -2.59238 0.00000 0.00000 -0.00001 -0.00001 -2.59239 D9 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D10 2.59240 0.00000 0.00000 -0.00001 -0.00001 2.59239 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D13 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D14 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.28042 0.00000 0.00000 0.00001 0.00001 -1.28041 D17 2.44534 0.00000 0.00000 -0.00001 -0.00001 2.44533 D18 0.64758 0.00000 0.00000 -0.00001 -0.00001 0.64757 D19 -0.18715 0.00000 0.00000 -0.00002 -0.00002 -0.18717 D20 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D21 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D22 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D23 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D24 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D25 3.03987 0.00000 0.00000 -0.00001 -0.00001 3.03987 D26 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D29 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D30 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D31 1.28039 0.00000 0.00000 0.00002 0.00002 1.28041 D32 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D33 -0.64756 0.00000 0.00000 -0.00001 -0.00001 -0.64757 D34 0.18716 0.00000 0.00000 0.00001 0.00001 0.18717 D35 -2.47177 0.00000 0.00000 0.00002 0.00002 -2.47174 D36 2.16063 0.00000 0.00000 0.00002 0.00002 2.16065 D37 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D38 -1.12705 0.00000 0.00000 0.00000 0.00000 -1.12706 D39 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D40 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03987 D41 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D42 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D43 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D44 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12502 D45 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D46 -0.34151 0.00000 0.00000 0.00001 0.00001 -0.34149 D47 0.34148 0.00000 0.00000 0.00001 0.00001 0.34149 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 2.89299 0.00000 0.00000 0.00000 0.00000 2.89298 D50 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D53 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D54 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D55 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D56 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D57 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D58 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D59 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D60 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D61 -1.73968 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D62 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D63 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D64 -1.21344 0.00000 0.00000 0.00002 0.00002 -1.21342 D65 0.96151 0.00000 0.00000 0.00002 0.00002 0.96153 D66 2.96118 0.00000 0.00000 0.00002 0.00002 2.96120 D67 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D68 2.72543 0.00000 0.00000 0.00000 0.00000 2.72543 D69 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D70 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D71 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D72 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.16732 0.00000 0.00000 0.00000 0.00000 2.16732 D75 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D76 -2.16732 0.00000 0.00000 0.00000 0.00000 -2.16732 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D79 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 D80 -2.01855 0.00000 0.00000 0.00000 0.00000 -2.01855 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -0.61977 0.00000 0.00000 -0.00003 -0.00003 -0.61980 D83 1.57374 0.00000 0.00000 -0.00003 -0.00003 1.57371 D84 -2.64954 0.00000 0.00000 -0.00003 -0.00003 -2.64956 D85 1.21341 0.00000 0.00000 0.00002 0.00002 1.21342 D86 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D87 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D88 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D89 -2.72542 0.00000 0.00000 0.00000 0.00000 -2.72543 D90 0.83038 0.00000 0.00000 0.00001 0.00001 0.83039 D91 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D92 1.55809 0.00000 0.00000 0.00000 0.00000 1.55809 D93 -1.16929 0.00000 0.00000 0.00001 0.00001 -1.16928 D94 -1.57368 0.00000 0.00000 -0.00003 -0.00003 -1.57371 D95 0.61982 0.00000 0.00000 -0.00003 -0.00003 0.61980 D96 2.64959 0.00000 0.00000 -0.00003 -0.00003 2.64956 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.045271D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3011 -DE/DX = 0.0 ! ! R12 R(5,19) 2.34 -DE/DX = 0.0 ! ! R13 R(6,20) 2.34 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5834 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8902 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8905 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5613 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.561 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2924 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2471 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9511 -DE/DX = 0.0 ! ! A9 A(3,2,12) 107.0514 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4616 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.5823 -DE/DX = 0.0 ! ! A12 A(9,2,12) 102.2633 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2479 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9513 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.0493 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4617 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.5818 -DE/DX = 0.0 ! ! A18 A(8,3,15) 102.264 -DE/DX = 0.0 ! ! A19 A(2,5,19) 104.0154 -DE/DX = 0.0 ! ! A20 A(3,6,20) 104.0153 -DE/DX = 0.0 ! ! A21 A(1,8,3) 105.8377 -DE/DX = 0.0 ! ! A22 A(1,9,2) 105.8376 -DE/DX = 0.0 ! ! A23 A(11,10,15) 118.5413 -DE/DX = 0.0 ! ! A24 A(11,10,16) 119.7621 -DE/DX = 0.0 ! ! A25 A(15,10,16) 120.1309 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5411 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.7621 -DE/DX = 0.0 ! ! A28 A(12,11,17) 120.1309 -DE/DX = 0.0 ! ! A29 A(2,12,11) 97.3173 -DE/DX = 0.0 ! ! A30 A(2,12,13) 94.1911 -DE/DX = 0.0 ! ! A31 A(2,12,18) 99.4794 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.6688 -DE/DX = 0.0 ! ! A33 A(11,12,18) 119.0004 -DE/DX = 0.0 ! ! A34 A(13,12,18) 115.9485 -DE/DX = 0.0 ! ! A35 A(12,13,14) 112.8254 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.1648 -DE/DX = 0.0 ! ! A37 A(12,13,23) 108.0583 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.9627 -DE/DX = 0.0 ! ! A39 A(14,13,23) 109.1841 -DE/DX = 0.0 ! ! A40 A(19,13,23) 105.3238 -DE/DX = 0.0 ! ! A41 A(13,14,15) 112.8254 -DE/DX = 0.0 ! ! A42 A(13,14,20) 110.9629 -DE/DX = 0.0 ! ! A43 A(13,14,22) 109.184 -DE/DX = 0.0 ! ! A44 A(15,14,20) 110.1649 -DE/DX = 0.0 ! ! A45 A(15,14,22) 108.0581 -DE/DX = 0.0 ! ! A46 A(20,14,22) 105.3237 -DE/DX = 0.0 ! ! A47 A(3,15,10) 97.3156 -DE/DX = 0.0 ! ! A48 A(3,15,14) 94.19 -DE/DX = 0.0 ! ! A49 A(3,15,21) 99.4814 -DE/DX = 0.0 ! ! A50 A(10,15,14) 120.669 -DE/DX = 0.0 ! ! A51 A(10,15,21) 119.0006 -DE/DX = 0.0 ! ! A52 A(14,15,21) 115.9486 -DE/DX = 0.0 ! ! A53 A(5,19,13) 101.5924 -DE/DX = 0.0 ! ! A54 A(6,20,14) 101.592 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.1738 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -136.1358 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -17.2701 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.1738 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 136.1357 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 17.2699 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0017 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -148.5325 -DE/DX = 0.0 ! ! D9 D(5,2,3,15) 101.5773 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 148.5338 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D12 D(9,2,3,15) -109.8906 -DE/DX = 0.0 ! ! D13 D(12,2,3,6) -101.5759 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) 109.8899 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) -0.0003 -DE/DX = 0.0 ! ! D16 D(3,2,5,19) -73.3628 -DE/DX = 0.0 ! ! D17 D(9,2,5,19) 140.1075 -DE/DX = 0.0 ! ! D18 D(12,2,5,19) 37.1037 -DE/DX = 0.0 ! ! D19 D(3,2,9,1) -10.7228 -DE/DX = 0.0 ! ! D20 D(5,2,9,1) 141.6203 -DE/DX = 0.0 ! ! D21 D(12,2,9,1) -123.7964 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -57.0956 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 64.5761 -DE/DX = 0.0 ! ! D24 D(3,2,12,18) -178.2272 -DE/DX = 0.0 ! ! D25 D(5,2,12,11) 174.1718 -DE/DX = 0.0 ! ! D26 D(5,2,12,13) -64.1564 -DE/DX = 0.0 ! ! D27 D(5,2,12,18) 53.0403 -DE/DX = 0.0 ! ! D28 D(9,2,12,11) 57.3792 -DE/DX = 0.0 ! ! D29 D(9,2,12,13) 179.0509 -DE/DX = 0.0 ! ! D30 D(9,2,12,18) -63.7524 -DE/DX = 0.0 ! ! D31 D(2,3,6,20) 73.361 -DE/DX = 0.0 ! ! D32 D(8,3,6,20) -140.1071 -DE/DX = 0.0 ! ! D33 D(15,3,6,20) -37.1027 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 10.7235 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -141.6217 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) 123.795 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) 57.0959 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) -64.5754 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) 178.2277 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) -174.1713 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) 64.1573 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) -53.0395 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) -57.3786 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) -179.05 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) 63.7532 -DE/DX = 0.0 ! ! D46 D(2,5,19,13) -19.5668 -DE/DX = 0.0 ! ! D47 D(3,6,20,14) 19.5655 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 0.0007 -DE/DX = 0.0 ! ! D49 D(15,10,11,17) 165.756 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -165.7556 -DE/DX = 0.0 ! ! D51 D(16,10,11,17) -0.0003 -DE/DX = 0.0 ! ! D52 D(11,10,15,3) -66.0238 -DE/DX = 0.0 ! ! D53 D(11,10,15,14) 33.2861 -DE/DX = 0.0 ! ! D54 D(11,10,15,21) -171.1563 -DE/DX = 0.0 ! ! D55 D(16,10,15,3) 99.6784 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -161.0117 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) -5.4541 -DE/DX = 0.0 ! ! D58 D(10,11,12,2) 66.025 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -33.2872 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 171.1562 -DE/DX = 0.0 ! ! D61 D(17,11,12,2) -99.6762 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) 161.0115 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 5.455 -DE/DX = 0.0 ! ! D64 D(2,12,13,14) -69.525 -DE/DX = 0.0 ! ! D65 D(2,12,13,19) 55.0903 -DE/DX = 0.0 ! ! D66 D(2,12,13,23) 169.6631 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 31.5404 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) 156.1557 -DE/DX = 0.0 ! ! D69 D(11,12,13,23) -89.2716 -DE/DX = 0.0 ! ! D70 D(18,12,13,14) -172.1934 -DE/DX = 0.0 ! ! D71 D(18,12,13,19) -47.5781 -DE/DX = 0.0 ! ! D72 D(18,12,13,23) 66.9947 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0003 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 124.1781 -DE/DX = 0.0 ! ! D75 D(12,13,14,22) -120.1676 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -124.1783 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 0.0001 -DE/DX = 0.0 ! ! D78 D(19,13,14,22) 115.6544 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 120.1674 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -115.6543 -DE/DX = 0.0 ! ! D81 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D82 D(12,13,19,5) -35.5102 -DE/DX = 0.0 ! ! D83 D(14,13,19,5) 90.1684 -DE/DX = 0.0 ! ! D84 D(23,13,19,5) -151.8072 -DE/DX = 0.0 ! ! D85 D(13,14,15,3) 69.523 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -31.5396 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 172.1931 -DE/DX = 0.0 ! ! D88 D(20,14,15,3) -55.0926 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -156.1552 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 47.5775 -DE/DX = 0.0 ! ! D91 D(22,14,15,3) -169.6653 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 89.2721 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) -66.9952 -DE/DX = 0.0 ! ! D94 D(13,14,20,6) -90.1655 -DE/DX = 0.0 ! ! D95 D(15,14,20,6) 35.5133 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 12 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 15:37:23 2016.