Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14256. 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 08-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (n ew)\Endo B3LYP\TS_2_B3LYP_Endo_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24768 -0.04644 0. C -0.2478 -1.6041 0.00107 H -1.25283 0.31487 0.25753 H -0.04721 0.3458 -1.00612 H -1.25277 -1.96488 0.26004 H -0.04831 -1.99772 -1.0047 C 1.02149 -1.52991 2.17497 H 1.46496 -2.0691 3.00825 C 1.02102 -0.11848 2.17446 H 1.46406 0.42158 3.0074 C 0.7318 0.5417 0.99439 H 0.87033 1.62068 0.94548 C 0.7324 -2.19109 0.99543 H 0.87153 -3.27001 0.94719 C 4.42266 -0.8248 0.91514 C 2.59079 -1.51648 -0.18181 C 2.59084 -0.13307 -0.18186 H 5.32927 -0.82467 0.28424 H 2.2855 -2.17108 -0.98662 H 2.28586 0.52141 -0.9869 H 4.69179 -0.82477 1.97507 O 3.63223 -1.96877 0.62506 O 3.63194 0.31928 0.62531 Add virtual bond connecting atoms C16 and C13 Dist= 4.35D+00. Add virtual bond connecting atoms C17 and C11 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H6 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0987 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(4,20) 2.3397 calculate D2E/DX2 analytically ! ! R9 R(6,19) 2.3403 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.301 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4204 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1843 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.9634 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.8246 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.3227 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 108.0608 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 110.1633 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.1838 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.9621 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 112.8267 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.325 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 108.0552 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 110.1661 calculate D2E/DX2 analytically ! ! A13 A(1,4,20) 101.6119 calculate D2E/DX2 analytically ! ! A14 A(2,6,19) 101.5723 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 119.7626 calculate D2E/DX2 analytically ! ! A16 A(8,7,13) 120.1323 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 118.5404 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 119.761 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 118.5425 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 120.1295 calculate D2E/DX2 analytically ! ! A21 A(1,11,9) 120.674 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 115.9471 calculate D2E/DX2 analytically ! ! A23 A(1,11,17) 94.1855 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 118.9988 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 97.3111 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 99.4867 calculate D2E/DX2 analytically ! ! A27 A(2,13,7) 120.6644 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 115.9502 calculate D2E/DX2 analytically ! ! A29 A(2,13,16) 94.1959 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 119.0022 calculate D2E/DX2 analytically ! ! A31 A(7,13,16) 97.3187 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 99.4754 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5866 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8891 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8911 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.5675 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.5547 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2897 calculate D2E/DX2 analytically ! ! A39 A(13,16,17) 107.0514 calculate D2E/DX2 analytically ! ! A40 A(13,16,19) 88.5835 calculate D2E/DX2 analytically ! ! A41 A(13,16,22) 102.2564 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2513 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9479 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4635 calculate D2E/DX2 analytically ! ! A45 A(11,17,16) 107.0493 calculate D2E/DX2 analytically ! ! A46 A(11,17,20) 88.5796 calculate D2E/DX2 analytically ! ! A47 A(11,17,23) 102.2639 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2448 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9516 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.466 calculate D2E/DX2 analytically ! ! A51 A(6,19,16) 104.0307 calculate D2E/DX2 analytically ! ! A52 A(4,20,17) 103.9998 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8334 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8265 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0538 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.6014 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -120.2183 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.7074 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -0.0521 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 124.1282 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 120.1167 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -124.2281 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,13) -0.0478 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,20) -90.195 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,20) 151.7807 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,20) 35.482 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,9) -31.5034 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) 172.2256 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) 69.5521 calculate D2E/DX2 analytically ! ! D16 D(3,1,11,9) 89.31 calculate D2E/DX2 analytically ! ! D17 D(3,1,11,12) -66.9609 calculate D2E/DX2 analytically ! ! D18 D(3,1,11,17) -169.6344 calculate D2E/DX2 analytically ! ! D19 D(4,1,11,9) -156.1178 calculate D2E/DX2 analytically ! ! D20 D(4,1,11,12) 47.6112 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,17) -55.0623 calculate D2E/DX2 analytically ! ! D22 D(1,2,6,19) 90.1398 calculate D2E/DX2 analytically ! ! D23 D(5,2,6,19) -151.8358 calculate D2E/DX2 analytically ! ! D24 D(13,2,6,19) -35.541 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,7) 31.5734 calculate D2E/DX2 analytically ! ! D26 D(1,2,13,14) -172.1623 calculate D2E/DX2 analytically ! ! D27 D(1,2,13,16) -69.4956 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,7) -89.2369 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,14) 67.0275 calculate D2E/DX2 analytically ! ! D30 D(5,2,13,16) 169.6941 calculate D2E/DX2 analytically ! ! D31 D(6,2,13,7) 156.1899 calculate D2E/DX2 analytically ! ! D32 D(6,2,13,14) -47.5458 calculate D2E/DX2 analytically ! ! D33 D(6,2,13,16) 55.1208 calculate D2E/DX2 analytically ! ! D34 D(1,4,20,17) 19.6134 calculate D2E/DX2 analytically ! ! D35 D(2,6,19,16) -19.5206 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) -0.0047 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,11) 165.7456 calculate D2E/DX2 analytically ! ! D38 D(13,7,9,10) -165.7654 calculate D2E/DX2 analytically ! ! D39 D(13,7,9,11) -0.015 calculate D2E/DX2 analytically ! ! D40 D(8,7,13,2) 161.0075 calculate D2E/DX2 analytically ! ! D41 D(8,7,13,14) 5.453 calculate D2E/DX2 analytically ! ! D42 D(8,7,13,16) -99.6747 calculate D2E/DX2 analytically ! ! D43 D(9,7,13,2) -33.286 calculate D2E/DX2 analytically ! ! D44 D(9,7,13,14) 171.1595 calculate D2E/DX2 analytically ! ! D45 D(9,7,13,16) 66.0317 calculate D2E/DX2 analytically ! ! D46 D(7,9,11,1) 33.2839 calculate D2E/DX2 analytically ! ! D47 D(7,9,11,12) -171.1546 calculate D2E/DX2 analytically ! ! D48 D(7,9,11,17) -66.0191 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,1) -161.0198 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,12) -5.4582 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,17) 99.6773 calculate D2E/DX2 analytically ! ! D52 D(1,11,17,16) -64.5522 calculate D2E/DX2 analytically ! ! D53 D(1,11,17,20) 64.1764 calculate D2E/DX2 analytically ! ! D54 D(1,11,17,23) -179.0271 calculate D2E/DX2 analytically ! ! D55 D(9,11,17,16) 57.1226 calculate D2E/DX2 analytically ! ! D56 D(9,11,17,20) -174.1488 calculate D2E/DX2 analytically ! ! D57 D(9,11,17,23) -57.3522 calculate D2E/DX2 analytically ! ! D58 D(12,11,17,16) 178.2526 calculate D2E/DX2 analytically ! ! D59 D(12,11,17,20) -53.0188 calculate D2E/DX2 analytically ! ! D60 D(12,11,17,23) 63.7778 calculate D2E/DX2 analytically ! ! D61 D(2,13,16,17) 64.5986 calculate D2E/DX2 analytically ! ! D62 D(2,13,16,19) -64.1389 calculate D2E/DX2 analytically ! ! D63 D(2,13,16,22) 179.0668 calculate D2E/DX2 analytically ! ! D64 D(7,13,16,17) -57.0698 calculate D2E/DX2 analytically ! ! D65 D(7,13,16,19) 174.1927 calculate D2E/DX2 analytically ! ! D66 D(7,13,16,22) 57.3984 calculate D2E/DX2 analytically ! ! D67 D(14,13,16,17) -178.2026 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,19) 53.0599 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,22) -63.7344 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -102.1211 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 136.1813 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) 17.3213 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 102.1077 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -136.2016 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) -17.3334 calculate D2E/DX2 analytically ! ! D76 D(13,16,17,11) -0.0306 calculate D2E/DX2 analytically ! ! D77 D(13,16,17,20) -101.6017 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,23) 109.8596 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,11) 101.5507 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.0204 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) -148.5592 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,11) -109.9115 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) 148.5175 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) -0.0213 calculate D2E/DX2 analytically ! ! D85 D(13,16,19,6) 37.0817 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,6) -73.3869 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,6) 140.0786 calculate D2E/DX2 analytically ! ! D88 D(13,16,22,15) -123.8115 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) -10.7425 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) 141.6067 calculate D2E/DX2 analytically ! ! D91 D(11,17,20,4) -37.1255 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,4) 73.3355 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,4) -140.1289 calculate D2E/DX2 analytically ! ! D94 D(11,17,23,15) 123.8458 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) 10.7743 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -141.5725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247678 -0.046440 0.000000 2 6 0 -0.247802 -1.604096 0.001066 3 1 0 -1.252828 0.314866 0.257532 4 1 0 -0.047207 0.345804 -1.006117 5 1 0 -1.252772 -1.964879 0.260038 6 1 0 -0.048308 -1.997724 -1.004697 7 6 0 1.021489 -1.529912 2.174971 8 1 0 1.464962 -2.069096 3.008248 9 6 0 1.021016 -0.118477 2.174462 10 1 0 1.464064 0.421578 3.007397 11 6 0 0.731796 0.541704 0.994390 12 1 0 0.870330 1.620676 0.945479 13 6 0 0.732398 -2.191089 0.995433 14 1 0 0.871535 -3.270010 0.947187 15 6 0 4.422657 -0.824802 0.915144 16 6 0 2.590794 -1.516476 -0.181808 17 6 0 2.590845 -0.133068 -0.181858 18 1 0 5.329273 -0.824674 0.284236 19 1 0 2.285498 -2.171079 -0.986618 20 1 0 2.285856 0.521405 -0.986897 21 1 0 4.691789 -0.824772 1.975068 22 8 0 3.632232 -1.968774 0.625060 23 8 0 3.631943 0.319276 0.625308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557656 0.000000 3 H 1.098723 2.181345 0.000000 4 H 1.098324 2.203807 1.746794 0.000000 5 H 2.181339 1.098725 2.279746 2.897549 0.000000 6 H 2.203786 1.098317 2.896923 2.343529 1.746816 7 C 2.922665 2.518425 3.500328 3.844443 3.004734 8 H 4.009218 3.491837 4.542697 4.922756 3.866471 9 C 2.518543 2.922433 3.005457 3.387143 3.499190 10 H 3.491925 4.008973 3.867124 4.289286 4.541405 11 C 1.514627 2.559446 2.129119 2.155748 3.280357 12 H 2.218817 3.541368 2.585771 2.505175 4.222984 13 C 2.559483 1.514635 3.281072 3.324126 2.129055 14 H 3.541356 2.218858 4.223728 4.211127 2.586159 15 C 4.822382 4.822450 5.826013 5.004123 5.825756 16 C 3.201716 2.845830 4.280218 3.332660 3.894778 17 C 2.845662 3.202390 3.894551 2.805003 4.280677 18 H 5.638158 5.638391 6.680069 5.651687 6.680117 19 H 3.450288 2.777517 4.499731 3.431704 3.757130 20 H 2.777626 3.451557 3.756800 2.339741 4.500927 21 H 5.376340 5.376206 6.291834 5.719772 6.291183 22 O 4.374902 3.946774 5.404988 4.642874 4.898624 23 O 3.946672 4.375095 4.898598 4.024723 5.404741 6 7 8 9 10 6 H 0.000000 7 C 3.387271 0.000000 8 H 4.289383 1.087078 0.000000 9 C 3.844746 1.411435 2.167303 0.000000 10 H 4.923128 2.167284 2.490674 1.087075 0.000000 11 C 3.324696 2.401934 3.377785 1.382772 2.145424 12 H 4.211876 3.385366 4.268843 2.134891 2.458020 13 C 2.155786 1.382765 2.145450 2.401901 3.377775 14 H 2.504930 2.134919 2.458114 3.385367 4.268885 15 C 5.005104 3.694900 3.831098 3.695394 3.832004 16 C 2.805995 2.831485 3.427732 3.157628 3.898282 17 C 3.334537 3.157324 3.897768 2.831399 3.427625 18 H 5.652944 4.757020 4.888939 4.757389 4.889641 19 H 2.340305 3.464745 4.079538 3.975489 4.832058 20 H 3.434334 3.975416 4.831744 3.464601 4.079178 21 H 5.720431 3.742764 3.609462 3.743419 3.610720 22 O 4.025335 3.067703 3.222842 3.555657 4.011267 23 O 4.644314 3.554634 4.009804 3.067319 3.222501 11 12 13 14 15 11 C 0.000000 12 H 1.088928 0.000000 13 C 2.732793 3.814587 0.000000 14 H 3.814567 4.890686 1.088925 0.000000 15 C 3.936505 4.312808 3.935886 4.311674 0.000000 16 C 3.012544 3.751332 2.301007 2.702843 2.244424 17 C 2.301074 2.703087 3.012522 3.751156 2.244425 18 H 4.848515 5.128270 4.848108 5.127436 1.104535 19 H 3.701023 4.484764 2.518143 2.635629 3.161741 20 H 2.518137 2.635562 3.701417 4.485065 3.161638 21 H 4.302387 4.652292 4.301544 4.650814 1.093559 22 O 3.853756 4.540366 2.931832 3.068946 1.420420 23 O 2.931987 3.069635 3.853088 4.539431 1.420615 16 17 18 19 20 16 C 0.000000 17 C 1.383408 0.000000 18 H 2.862701 2.862613 0.000000 19 H 1.081402 2.212321 3.562645 0.000000 20 H 2.212265 1.081407 3.562316 2.692484 0.000000 21 H 3.089458 3.089458 1.807014 4.046525 4.046473 22 O 1.392912 2.259518 2.074867 2.110006 3.257626 23 O 2.259516 1.392845 2.075062 3.257773 2.109979 21 22 23 21 H 0.000000 22 O 2.062504 0.000000 23 O 2.062516 2.288050 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 -2.082662 0.778314 -0.707983 2 6 0 -2.082786 -0.779342 -0.706917 3 1 0 -3.087812 1.139620 -0.450451 4 1 0 -1.882191 1.170558 -1.714100 5 1 0 -3.087756 -1.140125 -0.447945 6 1 0 -1.883292 -1.172970 -1.712680 7 6 0 -0.813495 -0.705158 1.466988 8 1 0 -0.370022 -1.244342 2.300265 9 6 0 -0.813968 0.706277 1.466479 10 1 0 -0.370920 1.246332 2.299414 11 6 0 -1.103188 1.366458 0.286407 12 1 0 -0.964654 2.445430 0.237496 13 6 0 -1.102586 -1.366335 0.287450 14 1 0 -0.963449 -2.445256 0.239204 15 6 0 2.587673 -0.000048 0.207161 16 6 0 0.755810 -0.691722 -0.889791 17 6 0 0.755861 0.691686 -0.889841 18 1 0 3.494289 0.000080 -0.423747 19 1 0 0.450514 -1.346325 -1.694601 20 1 0 0.450872 1.346159 -1.694880 21 1 0 2.856805 -0.000018 1.267085 22 8 0 1.797248 -1.144020 -0.082923 23 8 0 1.796959 1.144030 -0.082675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534854 0.9990509 0.9274181 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935660624119 1.470800356605 -1.337893838466 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 -3.935660624119 1.470800356605 -1.337893838466 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 -3.935660624119 1.470800356605 -1.337893838466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935660624119 1.470800356605 -1.337893838466 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.935895040171 -1.472742892634 -1.335879390408 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 -3.935895040171 -1.472742892634 -1.335879390408 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 -3.935895040171 -1.472742892634 -1.335879390408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.935895040171 -1.472742892634 -1.335879390408 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -5.835118825710 2.153569804858 -0.851228888012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -5.835118825710 2.153569804858 -0.851228888012 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.556825313867 2.212034082288 -3.239179426107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.556825313867 2.212034082288 -3.239179426107 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.835013132786 -2.154523897961 -0.846493234323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.835013132786 -2.154523897961 -0.846493234323 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -3.558906037764 -2.216592022398 -3.236496014998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -3.558906037764 -2.216592022398 -3.236496014998 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -1.537282662948 -1.332555522540 2.772205698502 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 C7 Shell 18 SP 3 bf 40 - 43 -1.537282662948 -1.332555522540 2.772205698502 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 C7 Shell 19 SP 1 bf 44 - 47 -1.537282662948 -1.332555522540 2.772205698502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -1.537282662948 -1.332555522540 2.772205698502 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.699240176777 -2.351465643401 4.346871021335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.699240176777 -2.351465643401 4.346871021335 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -1.538176421847 1.334670081856 2.771243827901 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 C9 Shell 24 SP 3 bf 57 - 60 -1.538176421847 1.334670081856 2.771243827901 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 C9 Shell 25 SP 1 bf 61 - 64 -1.538176421847 1.334670081856 2.771243827901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -1.538176421847 1.334670081856 2.771243827901 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.700937006916 2.355226102950 4.345262864396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.700937006916 2.355226102950 4.345262864396 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.084722975850 2.582231386704 0.541230930814 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 30 SP 3 bf 74 - 77 -2.084722975850 2.582231386704 0.541230930814 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 31 SP 1 bf 78 - 81 -2.084722975850 2.582231386704 0.541230930814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.084722975850 2.582231386704 0.541230930814 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -1.822931593406 4.621192963751 0.448802535928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -1.822931593406 4.621192963751 0.448802535928 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -2.083585518637 -2.581998961198 0.543201915171 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 36 SP 3 bf 91 - 94 -2.083585518637 -2.581998961198 0.543201915171 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 37 SP 1 bf 95 - 98 -2.083585518637 -2.581998961198 0.543201915171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -2.083585518637 -2.581998961198 0.543201915171 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.820654756034 -4.620864178257 0.452030188163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.820654756034 -4.620864178257 0.452030188163 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889993429732 -0.000090925524 0.391477693687 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889993429732 -0.000090925524 0.391477693687 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889993429732 -0.000090925524 0.391477693687 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889993429732 -0.000090925524 0.391477693687 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428274006797 -1.307165252904 -1.681461167234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428274006797 -1.307165252904 -1.681461167234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428274006797 -1.307165252904 -1.681461167234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428274006797 -1.307165252904 -1.681461167234 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428370462772 1.307096997136 -1.681555653540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428370462772 1.307096997136 -1.681555653540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428370462772 1.307096997136 -1.681555653540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428370462772 1.307096997136 -1.681555653540 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603249377432 0.000150907030 -0.800765641359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603249377432 0.000150907030 -0.800765641359 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851348139504 -2.544185631027 -3.202331656242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851348139504 -2.544185631027 -3.202331656242 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.852024817049 2.543871746128 -3.202858889833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.852024817049 2.543871746128 -3.202858889833 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.398579203330 -0.000034249292 2.394443775360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.398579203330 -0.000034249292 2.394443775360 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396306585040 -2.161884663537 -0.156701621845 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396306585040 -2.161884663537 -0.156701621845 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396306585040 -2.161884663537 -0.156701621845 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396306585040 -2.161884663537 -0.156701621845 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.395760586407 2.161903214828 -0.156232969764 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.395760586407 2.161903214828 -0.156232969764 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.395760586407 2.161903214828 -0.156232969764 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.395760586407 2.161903214828 -0.156232969764 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1472058490 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) = -500.490586507 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= 1.31D-01 1.31D-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= 8.08D-03 1.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 4.50D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-07 5.06D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-10 1.69D-06. 62 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.80D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45308 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37951 -0.36270 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32846 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11967 0.13057 0.13383 0.14569 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53413 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69175 0.72548 0.73815 0.74704 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81299 0.82476 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84912 0.85916 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95058 0.96227 0.97338 0.98558 1.01131 Alpha virt. eigenvalues -- 1.05345 1.07619 1.12036 1.12971 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19960 1.20299 1.25154 1.28997 Alpha virt. eigenvalues -- 1.31427 1.32936 1.39988 1.41502 1.44138 Alpha virt. eigenvalues -- 1.46297 1.48671 1.53312 1.56400 1.58411 Alpha virt. eigenvalues -- 1.62897 1.64408 1.67974 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75978 1.79222 1.85800 1.87085 1.89386 Alpha virt. eigenvalues -- 1.89862 1.94417 1.96129 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01324 2.01547 2.02323 2.05935 2.07783 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18111 2.18360 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27836 2.27966 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37242 2.41460 2.44861 2.45990 2.46404 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55032 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69190 2.70154 2.75481 Alpha virt. eigenvalues -- 2.76747 2.80347 2.88872 2.89682 2.94340 Alpha virt. eigenvalues -- 3.13277 3.13758 4.01176 4.12438 4.12773 Alpha virt. eigenvalues -- 4.22309 4.28840 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 2 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00012 -0.00014 4 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00080 -0.00053 0.00003 0.00022 -0.00052 7 3PX 0.00042 -0.00022 0.00022 0.00031 0.00031 8 3PY -0.00016 -0.00006 -0.00017 0.00003 0.00019 9 3PZ 0.00012 -0.00012 0.00006 -0.00028 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 17 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 18 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 19 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00085 -0.00044 0.00003 0.00020 0.00052 22 3PX -0.00044 -0.00018 0.00022 0.00031 -0.00031 23 3PY -0.00015 0.00008 0.00017 -0.00004 0.00019 24 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00051 25 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00005 26 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 28 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 29 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 31 3 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 32 2S 0.00010 -0.00002 0.00011 0.00031 0.00036 33 4 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 34 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 35 5 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 36 2S -0.00010 -0.00001 0.00011 0.00032 -0.00036 37 6 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 38 2S -0.00002 -0.00001 0.00007 -0.00037 0.00026 39 7 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 40 2S 0.00008 0.00001 -0.00003 -0.00022 0.00032 41 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 42 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 43 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 44 3S -0.00097 -0.00004 0.00056 0.00022 -0.00041 45 3PX -0.00010 -0.00002 0.00004 0.00016 -0.00041 46 3PY -0.00029 -0.00001 -0.00012 0.00019 -0.00110 47 3PZ 0.00033 0.00007 -0.00013 -0.00010 -0.00054 48 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 49 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 50 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 51 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 52 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 53 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 54 8 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 55 2S -0.00006 -0.00002 -0.00005 -0.00014 0.00013 56 9 C 1S -0.00003 0.00001 -0.00001 -0.00015 -0.00014 57 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00033 58 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 59 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 60 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00015 61 3S 0.00096 -0.00015 0.00055 0.00021 0.00042 62 3PX 0.00009 -0.00003 0.00004 0.00015 0.00041 63 3PY -0.00029 0.00004 0.00012 -0.00017 -0.00110 64 3PZ -0.00032 0.00011 -0.00013 -0.00011 0.00054 65 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 66 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 67 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 68 4XY -0.00002 -0.00001 0.00001 -0.00004 -0.00008 69 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 70 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 71 10 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 72 2S 0.00005 -0.00002 -0.00005 -0.00014 -0.00013 73 11 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 74 2S 0.00010 -0.00010 0.00008 -0.00039 -0.00094 75 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 76 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 77 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 78 3S -0.00085 0.00060 -0.00054 0.00139 0.00419 79 3PX 0.00003 -0.00014 -0.00018 0.00076 0.00117 80 3PY 0.00036 -0.00023 0.00037 -0.00026 -0.00134 81 3PZ 0.00013 -0.00029 -0.00029 -0.00005 0.00027 82 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 83 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00029 84 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 85 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 86 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 87 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00009 89 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 90 13 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00024 91 2S -0.00011 -0.00008 0.00008 -0.00041 0.00093 92 2PX 0.00003 0.00004 0.00004 -0.00007 0.00005 93 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 94 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 95 3S 0.00090 0.00051 -0.00054 0.00147 -0.00416 96 3PX -0.00005 -0.00014 -0.00018 0.00078 -0.00116 97 3PY 0.00038 0.00019 -0.00038 0.00029 -0.00133 98 3PZ -0.00016 -0.00028 -0.00029 -0.00005 -0.00027 99 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 100 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 101 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 102 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 103 4XZ 0.00001 0.00000 -0.00002 -0.00009 0.00009 104 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 106 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00002 0.00036 0.04865 -0.00053 0.00000 109 2PX -0.00001 -0.00027 -0.00093 -0.00014 0.00000 110 2PY -0.00044 0.00002 0.00000 0.00000 -0.00006 111 2PZ 0.00000 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00014 -0.00277 -0.01346 0.00269 0.00002 113 3PX 0.00004 0.00082 0.00021 -0.00125 -0.00001 114 3PY 0.00118 -0.00006 0.00000 0.00000 -0.00003 115 3PZ 0.00001 0.00011 0.00041 -0.00116 -0.00001 116 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 117 4YY 0.00002 0.00038 -0.00875 0.00004 0.00000 118 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 119 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00004 120 4XZ 0.00000 0.00006 0.00006 0.00017 0.00000 121 4YZ 0.00006 0.00000 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70831 -0.69604 123 2S 0.00017 0.00024 -0.00037 0.03492 -0.03531 124 2PX 0.00022 0.00013 0.00006 0.00042 -0.00032 125 2PY -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 126 2PZ 0.00018 0.00013 0.00003 0.00053 -0.00061 127 3S -0.00169 -0.00123 0.00100 -0.00744 0.01884 128 3PX -0.00108 -0.00032 0.00084 0.00004 -0.00001 129 3PY 0.00049 0.00047 0.00051 0.00051 0.00447 130 3PZ -0.00099 -0.00032 0.00071 -0.00062 0.00249 131 4XX 0.00009 0.00005 0.00012 -0.00644 0.00605 132 4YY 0.00014 -0.00002 -0.00003 -0.00648 0.00584 133 4ZZ 0.00006 -0.00001 -0.00006 -0.00640 0.00602 134 4XY -0.00004 -0.00007 0.00004 -0.00009 -0.00004 135 4XZ 0.00006 0.00004 0.00017 0.00020 -0.00020 136 4YZ -0.00003 -0.00007 -0.00001 0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.69570 0.70865 138 2S -0.00014 0.00026 -0.00037 0.03428 0.03593 139 2PX -0.00021 0.00015 0.00006 0.00042 0.00033 140 2PY -0.00008 0.00013 0.00013 0.00028 -0.00006 141 2PZ -0.00017 0.00015 0.00003 0.00052 0.00062 142 3S 0.00156 -0.00139 0.00099 -0.00710 -0.01897 143 3PX 0.00105 -0.00042 0.00084 0.00005 0.00002 144 3PY 0.00044 -0.00051 -0.00051 -0.00059 0.00446 145 3PZ 0.00095 -0.00042 0.00071 -0.00057 -0.00250 146 4XX -0.00008 0.00006 0.00012 -0.00633 -0.00617 147 4YY -0.00014 0.00000 -0.00003 -0.00637 -0.00595 148 4ZZ -0.00007 0.00000 -0.00006 -0.00629 -0.00613 149 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00004 150 4XZ -0.00006 0.00004 0.00017 0.00019 0.00021 151 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 155 2S -0.00006 0.00008 0.00031 0.00163 -0.00087 156 20 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00009 157 2S 0.00007 0.00007 0.00031 0.00162 0.00090 158 21 H 1S 0.00001 0.00017 -0.00017 -0.00001 0.00000 159 2S 0.00001 0.00014 0.00248 0.00024 0.00000 160 22 O 1S 0.73666 0.66543 -0.00006 -0.00003 0.00013 161 2S 0.01906 0.01732 0.00005 0.00011 0.00031 162 2PX -0.00010 -0.00007 -0.00010 0.00010 -0.00007 163 2PY 0.00067 0.00057 0.00000 0.00004 0.00003 164 2PZ -0.00023 -0.00021 -0.00005 0.00003 -0.00003 165 3S 0.00994 0.00862 0.00094 -0.00005 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0.58678 79 3PX 0.33979 80 3PY 0.24541 81 3PZ 0.24612 82 4XX -0.01607 83 4YY 0.01166 84 4ZZ -0.00553 85 4XY 0.00345 86 4XZ 0.00783 87 4YZ 0.00693 88 12 H 1S 0.53316 89 2S 0.34212 90 13 C 1S 1.99262 91 2S 0.70375 92 2PX 0.60229 93 2PY 0.72575 94 2PZ 0.69713 95 3S 0.58679 96 3PX 0.33965 97 3PY 0.24545 98 3PZ 0.24621 99 4XX -0.01606 100 4YY 0.01166 101 4ZZ -0.00555 102 4XY 0.00345 103 4XZ 0.00783 104 4YZ 0.00693 105 14 H 1S 0.53316 106 2S 0.34210 107 15 C 1S 1.99194 108 2S 0.71162 109 2PX 0.67624 110 2PY 0.53365 111 2PZ 0.77488 112 3S 0.44898 113 3PX 0.18873 114 3PY 0.10124 115 3PZ 0.28852 116 4XX 0.00760 117 4YY 0.00403 118 4ZZ 0.01049 119 4XY 0.02514 120 4XZ 0.01635 121 4YZ 0.01269 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64389 127 3S 0.48909 128 3PX 0.27376 129 3PY 0.17606 130 3PZ 0.24780 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01212 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60646 140 2PY 0.75456 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27383 144 3PY 0.17609 145 3PZ 0.24769 146 4XX -0.00675 147 4YY 0.00492 148 4ZZ -0.00146 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33336 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31108 158 21 H 1S 0.54104 159 2S 0.30636 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90457 163 2PY 0.96627 164 2PZ 1.04407 165 3S 1.01129 166 3PX 0.48626 167 3PY 0.56107 168 3PZ 0.60071 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00757 172 4XY 0.00877 173 4XZ 0.00463 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89850 177 2PX 0.90458 178 2PY 0.96626 179 2PZ 1.04399 180 3S 1.01135 181 3PX 0.48631 182 3PY 0.56112 183 3PZ 0.60065 184 4XX 0.00298 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075079 0.329148 0.368642 0.356899 -0.035156 -0.028748 2 C 0.329148 5.075064 -0.035151 -0.028742 0.368648 0.356923 3 H 0.368642 -0.035151 0.601476 -0.043455 -0.010680 0.004708 4 H 0.356899 -0.028742 -0.043455 0.625274 0.004714 -0.011487 5 H -0.035156 0.368648 -0.010680 0.004714 0.601464 -0.043443 6 H -0.028748 0.356923 0.004708 -0.011487 -0.043443 0.625211 7 C -0.030125 -0.024797 0.001824 0.000900 -0.005813 0.003492 8 H -0.000116 0.005621 -0.000002 0.000016 -0.000064 -0.000185 9 C -0.024794 -0.030108 -0.005799 0.003487 0.001830 0.000898 10 H 0.005622 -0.000116 -0.000064 -0.000185 -0.000002 0.000016 11 C 0.371256 -0.035098 -0.034283 -0.037720 0.002201 0.001633 12 H -0.053194 0.005215 -0.000545 -0.001207 -0.000109 -0.000165 13 C -0.035081 0.371228 0.002209 0.001625 -0.034298 -0.037695 14 H 0.005215 -0.053188 -0.000109 -0.000165 -0.000539 -0.001216 15 C 0.000003 0.000003 0.000000 -0.000011 0.000000 -0.000011 16 C -0.008675 -0.016336 0.000388 0.000464 0.002106 -0.005282 17 C -0.016325 -0.008675 0.002106 -0.005293 0.000388 0.000463 18 H 0.000003 0.000003 0.000000 0.000001 0.000000 0.000001 19 H 0.000176 -0.002059 0.000014 -0.000512 -0.000275 0.007905 20 H -0.002073 0.000178 -0.000275 0.007920 0.000014 -0.000509 21 H -0.000003 -0.000003 0.000000 -0.000001 0.000000 -0.000001 22 O 0.000171 0.000367 -0.000001 -0.000004 -0.000024 0.000142 23 O 0.000366 0.000172 -0.000024 0.000142 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.030125 -0.000116 -0.024794 0.005622 0.371256 -0.053194 2 C -0.024797 0.005621 -0.030108 -0.000116 -0.035098 0.005215 3 H 0.001824 -0.000002 -0.005799 -0.000064 -0.034283 -0.000545 4 H 0.000900 0.000016 0.003487 -0.000185 -0.037720 -0.001207 5 H -0.005813 -0.000064 0.001830 -0.000002 0.002201 -0.000109 6 H 0.003492 -0.000185 0.000898 0.000016 0.001633 -0.000165 7 C 4.863757 0.366956 0.513839 -0.050068 -0.040447 0.007058 8 H 0.366956 0.612023 -0.050067 -0.007056 0.005862 -0.000146 9 C 0.513839 -0.050067 4.863662 0.366951 0.567584 -0.038389 10 H -0.050068 -0.007056 0.366951 0.612022 -0.049071 -0.007912 11 C -0.040447 0.005862 0.567584 -0.049071 4.996712 0.361728 12 H 0.007058 -0.000146 -0.038389 -0.007912 0.361728 0.610159 13 C 0.567548 -0.049077 -0.040455 0.005863 -0.023077 0.000197 14 H -0.038391 -0.007910 0.007059 -0.000146 0.000197 -0.000003 15 C 0.002095 0.000109 0.002093 0.000109 0.001062 -0.000074 16 C -0.014276 0.000046 -0.027133 0.000247 -0.005097 0.000944 17 C -0.027141 0.000247 -0.014284 0.000045 0.108674 -0.008922 18 H 0.000173 0.000002 0.000173 0.000002 -0.000105 0.000000 19 H -0.000241 -0.000105 0.001155 0.000012 0.001566 -0.000045 20 H 0.001156 0.000012 -0.000242 -0.000105 -0.025389 0.000007 21 H -0.000025 0.000087 -0.000026 0.000087 0.000222 0.000003 22 O 0.001620 0.000455 0.002490 -0.000013 -0.000061 -0.000014 23 O 0.002500 -0.000013 0.001627 0.000456 -0.020442 0.000693 13 14 15 16 17 18 1 C -0.035081 0.005215 0.000003 -0.008675 -0.016325 0.000003 2 C 0.371228 -0.053188 0.000003 -0.016336 -0.008675 0.000003 3 H 0.002209 -0.000109 0.000000 0.000388 0.002106 0.000000 4 H 0.001625 -0.000165 -0.000011 0.000464 -0.005293 0.000001 5 H -0.034298 -0.000539 0.000000 0.002106 0.000388 0.000000 6 H -0.037695 -0.001216 -0.000011 -0.005282 0.000463 0.000001 7 C 0.567548 -0.038391 0.002095 -0.014276 -0.027141 0.000173 8 H -0.049077 -0.007910 0.000109 0.000046 0.000247 0.000002 9 C -0.040455 0.007059 0.002093 -0.027133 -0.014284 0.000173 10 H 0.005863 -0.000146 0.000109 0.000247 0.000045 0.000002 11 C -0.023077 0.000197 0.001062 -0.005097 0.108674 -0.000105 12 H 0.000197 -0.000003 -0.000074 0.000944 -0.008922 0.000000 13 C 4.996772 0.361730 0.001062 0.108664 -0.005094 -0.000105 14 H 0.361730 0.610143 -0.000074 -0.008928 0.000944 0.000000 15 C 0.001062 -0.000074 4.653454 -0.062528 -0.062519 0.344908 16 C 0.108664 -0.008928 -0.062528 4.925910 0.511369 0.005055 17 C -0.005094 0.000944 -0.062519 0.511369 4.925904 0.005051 18 H -0.000105 0.000000 0.344908 0.005055 0.005051 0.686004 19 H -0.025384 0.000006 0.005511 0.363404 -0.045547 0.000723 20 H 0.001567 -0.000045 0.005510 -0.045566 0.363409 0.000724 21 H 0.000222 0.000003 0.370052 0.005087 0.005092 -0.067616 22 O -0.020445 0.000695 0.265703 0.232643 -0.040909 -0.050510 23 O -0.000064 -0.000014 0.265642 -0.040900 0.232622 -0.050477 19 20 21 22 23 1 C 0.000176 -0.002073 -0.000003 0.000171 0.000366 2 C -0.002059 0.000178 -0.000003 0.000367 0.000172 3 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 4 H -0.000512 0.007920 -0.000001 -0.000004 0.000142 5 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 6 H 0.007905 -0.000509 -0.000001 0.000142 -0.000004 7 C -0.000241 0.001156 -0.000025 0.001620 0.002500 8 H -0.000105 0.000012 0.000087 0.000455 -0.000013 9 C 0.001155 -0.000242 -0.000026 0.002490 0.001627 10 H 0.000012 -0.000105 0.000087 -0.000013 0.000456 11 C 0.001566 -0.025389 0.000222 -0.000061 -0.020442 12 H -0.000045 0.000007 0.000003 -0.000014 0.000693 13 C -0.025384 0.001567 0.000222 -0.020445 -0.000064 14 H 0.000006 -0.000045 0.000003 0.000695 -0.000014 15 C 0.005511 0.005510 0.370052 0.265703 0.265642 16 C 0.363404 -0.045566 0.005087 0.232643 -0.040900 17 C -0.045547 0.363409 0.005092 -0.040909 0.232622 18 H 0.000723 0.000724 -0.067616 -0.050510 -0.050477 19 H 0.566962 -0.000241 -0.000316 -0.034868 0.002096 20 H -0.000241 0.566981 -0.000315 0.002093 -0.034867 21 H -0.000316 -0.000315 0.602974 -0.034062 -0.034059 22 O -0.034868 0.002093 -0.034062 8.198872 -0.046035 23 O 0.002096 -0.034867 -0.034059 -0.046035 8.198927 Mulliken charges: 1 1 C -0.278290 2 C -0.278300 3 H 0.149019 4 H 0.127340 5 H 0.149036 6 H 0.127354 7 C -0.101594 8 H 0.123306 9 C -0.101550 10 H 0.123307 11 C -0.147906 12 H 0.124720 13 C -0.147913 14 H 0.124735 15 C 0.207896 16 C 0.078393 17 C 0.078394 18 H 0.125990 19 H 0.160062 20 H 0.160057 21 H 0.152596 22 O -0.478307 23 O -0.478343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001930 2 C -0.001910 7 C 0.021711 9 C 0.021757 11 C -0.023187 13 C -0.023178 15 C 0.486481 16 C 0.238455 17 C 0.238451 22 O -0.478307 23 O -0.478343 APT charges: 1 1 C -0.928863 2 C -0.929067 3 H 0.582183 4 H 0.388537 5 H 0.582068 6 H 0.388805 7 C -0.457345 8 H 0.484397 9 C -0.457241 10 H 0.484459 11 C -0.547966 12 H 0.474843 13 C -0.547833 14 H 0.474757 15 C -0.635031 16 C -0.367605 17 C -0.367752 18 H 0.553370 19 H 0.471941 20 H 0.471994 21 H 0.467475 22 O -0.293033 23 O -0.293094 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041858 2 C 0.041806 7 C 0.027052 9 C 0.027218 11 C -0.073123 13 C -0.073076 15 C 0.385815 16 C 0.104337 17 C 0.104242 22 O -0.293033 23 O -0.293094 Electronic spatial extent (au): = 1485.1698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0004 Z= -1.0846 Tot= 1.0921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5552 YY= -66.3026 ZZ= -62.1439 XY= 0.0004 XZ= 2.8221 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4454 YY= -2.3021 ZZ= 1.8567 XY= 0.0004 XZ= 2.8221 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7764 YYY= 0.0002 ZZZ= -0.8984 XYY= -4.0795 XXY= 0.0008 XXZ= 0.4481 XZZ= 11.0199 YZZ= 0.0009 YYZ= -2.8060 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9117 YYYY= -453.5147 ZZZZ= -374.8015 XXXY= 0.0037 XXXZ= 18.8669 YYYX= -0.0058 YYYZ= 0.0028 ZZZX= 10.3981 ZZZY= 0.0076 XXYY= -281.2249 XXZZ= -255.2243 YYZZ= -134.4979 XXYZ= -0.0077 YYXZ= 1.1843 ZZXY= 0.0015 N-N= 6.491472058490D+02 E-N=-2.463402369243D+03 KE= 4.958692925334D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168142 29.026202 2 O -19.168138 29.026419 3 O -10.286014 15.888299 4 O -10.237374 15.880868 5 O -10.236766 15.892190 6 O -10.185785 15.881675 7 O -10.185615 15.887767 8 O -10.185000 15.891296 9 O -10.184985 15.885123 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290434 13 O -1.006396 2.783772 14 O -0.830585 1.393776 15 O -0.761084 1.732919 16 O -0.735994 1.473516 17 O -0.729961 1.511911 18 O -0.641461 1.871415 19 O -0.607833 1.694166 20 O -0.606732 1.507682 21 O -0.585297 1.405905 22 O -0.528801 1.344226 23 O -0.500677 1.235789 24 O -0.494695 0.988454 25 O -0.470842 1.372475 26 O -0.453084 1.129419 27 O -0.451446 1.558138 28 O -0.439891 1.455926 29 O -0.408474 1.373782 30 O -0.397521 1.222908 31 O -0.388479 1.334739 32 O -0.379515 1.738701 33 O -0.362697 1.578679 34 O -0.351217 2.028237 35 O -0.345817 1.372053 36 O -0.328461 2.079730 37 O -0.322518 1.475787 38 O -0.317249 1.376131 39 O -0.274641 1.485907 40 O -0.196486 1.364445 41 O -0.190539 1.731081 42 V -0.004623 1.485896 43 V 0.015423 1.609478 44 V 0.081004 0.915262 45 V 0.109311 1.687668 46 V 0.112678 1.183798 47 V 0.119667 0.934129 48 V 0.130574 1.027792 49 V 0.133828 1.168265 50 V 0.145690 1.769713 51 V 0.154503 1.476439 52 V 0.169650 1.340675 53 V 0.171638 1.166539 54 V 0.175199 1.480102 55 V 0.180011 1.673630 56 V 0.197232 1.280120 57 V 0.203002 1.210253 58 V 0.212528 2.247528 59 V 0.242895 1.377583 60 V 0.243184 1.426185 61 V 0.247892 1.298423 62 V 0.305766 1.659873 63 V 0.317432 1.461589 64 V 0.328650 1.784777 65 V 0.375846 2.420358 66 V 0.435526 1.974871 67 V 0.470788 1.836130 68 V 0.482679 1.849375 69 V 0.487324 1.723410 70 V 0.505747 1.944072 71 V 0.530414 2.086694 72 V 0.534127 2.110956 73 V 0.546830 2.682816 74 V 0.570168 2.010541 75 V 0.573646 2.105247 76 V 0.582489 1.893368 77 V 0.582916 2.332616 78 V 0.605966 2.037554 79 V 0.626455 1.941500 80 V 0.646683 2.544734 81 V 0.651716 2.585722 82 V 0.680284 2.396437 83 V 0.691754 2.207252 84 V 0.725480 2.420010 85 V 0.738149 2.502899 86 V 0.747035 2.102118 87 V 0.763056 2.595596 88 V 0.804858 2.689956 89 V 0.812990 2.493097 90 V 0.824757 2.636619 91 V 0.835673 2.550333 92 V 0.847842 2.544284 93 V 0.849116 2.717387 94 V 0.859162 2.467326 95 V 0.866607 2.758915 96 V 0.882344 2.477355 97 V 0.888055 2.763370 98 V 0.891082 2.716581 99 V 0.897264 2.421038 100 V 0.904024 2.640184 101 V 0.919488 2.645993 102 V 0.950579 2.581710 103 V 0.962269 2.723196 104 V 0.973381 2.502324 105 V 0.985581 2.702825 106 V 1.011313 2.626130 107 V 1.053446 2.443991 108 V 1.076193 2.863221 109 V 1.120361 2.670660 110 V 1.129709 2.448382 111 V 1.140317 2.491323 112 V 1.148153 2.912174 113 V 1.199597 2.731204 114 V 1.202992 2.410193 115 V 1.251536 2.443013 116 V 1.289968 2.616622 117 V 1.314269 3.086734 118 V 1.329365 2.513820 119 V 1.399883 2.550910 120 V 1.415023 2.593724 121 V 1.441378 2.613922 122 V 1.462967 2.614748 123 V 1.486710 2.665896 124 V 1.533123 2.751255 125 V 1.564003 2.815324 126 V 1.584112 2.784684 127 V 1.628971 2.826418 128 V 1.644084 2.794746 129 V 1.679737 2.874821 130 V 1.732464 2.884052 131 V 1.746837 2.873349 132 V 1.759782 3.108752 133 V 1.792219 3.008104 134 V 1.857998 3.081153 135 V 1.870850 3.167701 136 V 1.893857 3.375090 137 V 1.898621 3.265840 138 V 1.944167 3.272774 139 V 1.961285 3.454048 140 V 1.963143 3.440437 141 V 1.988862 3.730920 142 V 2.013243 3.677268 143 V 2.015472 3.676687 144 V 2.023226 3.500555 145 V 2.059346 3.569024 146 V 2.077833 3.498491 147 V 2.098785 3.469586 148 V 2.113545 3.535544 149 V 2.181115 3.674670 150 V 2.183599 3.631289 151 V 2.237885 3.551302 152 V 2.261908 3.625756 153 V 2.278358 3.581357 154 V 2.279665 3.534031 155 V 2.316305 3.724566 156 V 2.318619 3.591523 157 V 2.372419 3.754144 158 V 2.414603 3.847219 159 V 2.448610 3.809462 160 V 2.459896 3.794868 161 V 2.464039 3.874285 162 V 2.482319 3.840074 163 V 2.510902 4.035210 164 V 2.550320 3.953559 165 V 2.590771 4.382699 166 V 2.633646 4.414851 167 V 2.648771 4.252942 168 V 2.674127 4.230545 169 V 2.691904 4.389523 170 V 2.701538 4.314702 171 V 2.754808 4.307006 172 V 2.767472 4.287351 173 V 2.803473 4.638655 174 V 2.888717 4.501852 175 V 2.896818 4.660198 176 V 2.943397 4.756903 177 V 3.132767 4.935496 178 V 3.137583 4.878280 179 V 4.011764 10.923639 180 V 4.124378 10.774079 181 V 4.127733 10.127374 182 V 4.223095 10.317776 183 V 4.288403 10.231932 184 V 4.360769 10.435698 185 V 4.379918 10.329908 186 V 4.448622 10.394598 187 V 4.508999 10.502688 188 V 4.603258 10.567470 189 V 4.870972 11.529735 Total kinetic energy from orbitals= 4.958692925334D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.473 -0.015 175.997 -16.890 -0.004 166.124 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 0.000001188 -0.000000365 -0.000000300 2 6 0.000001056 -0.000003755 -0.000001219 3 1 0.000000147 -0.000000056 -0.000000677 4 1 0.000000493 0.000000753 -0.000001131 5 1 0.000000179 -0.000001128 -0.000002513 6 1 0.000001376 0.000000346 -0.000000813 7 6 -0.000003496 -0.000001302 0.000000696 8 1 -0.000001229 0.000000962 -0.000000513 9 6 0.000002204 0.000001516 -0.000002457 10 1 -0.000001284 0.000001127 0.000000464 11 6 -0.000004431 0.000000780 0.000006106 12 1 0.000002081 -0.000000189 -0.000002579 13 6 0.000000968 0.000002069 -0.000004365 14 1 -0.000001764 -0.000000581 0.000001183 15 6 -0.000004412 0.000064466 0.000004209 16 6 0.000016613 0.000007268 0.000013722 17 6 -0.000016428 -0.000000596 -0.000011160 18 1 0.000000204 0.000008669 0.000004294 19 1 0.000007644 0.000002180 -0.000003172 20 1 -0.000006993 0.000003244 0.000004070 21 1 -0.000001520 -0.000005928 0.000002955 22 8 -0.000034977 -0.000034332 -0.000004224 23 8 0.000042381 -0.000045148 -0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064466 RMS 0.000013087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043751 RMS 0.000004926 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 0.00209 0.00262 0.00320 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10319 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13156 0.14699 0.17380 Eigenvalues --- 0.22025 0.23169 0.24435 0.26720 0.28149 Eigenvalues --- 0.29530 0.29696 0.31245 0.32495 0.32651 Eigenvalues --- 0.32770 0.33124 0.34549 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40528 Eigenvalues --- 0.42061 0.42957 0.43983 Eigenvectors required to have negative eigenvalues: R16 R18 D83 D81 D96 1 0.54415 0.54415 0.16003 -0.15993 -0.14219 D90 D43 D46 D13 D25 1 0.14210 0.12528 -0.12528 0.11900 -0.11899 RFO step: Lambda0=9.840976471D-11 Lambda=-5.77476253D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043929 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R2 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R3 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R6 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R7 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 4.42147 0.00000 0.00000 0.00052 0.00052 4.42199 R9 4.42254 0.00000 0.00000 -0.00055 -0.00055 4.42199 R10 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R11 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R12 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R13 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34840 0.00000 0.00000 -0.00008 -0.00008 4.34832 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 4.34827 0.00000 0.00000 0.00006 0.00006 4.34833 R19 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08725 R20 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R21 2.68420 0.00004 0.00000 0.00019 0.00019 2.68440 R22 2.68457 -0.00004 0.00000 -0.00018 -0.00018 2.68440 R23 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63222 -0.00001 0.00000 -0.00010 -0.00010 2.63212 R26 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R27 2.63210 0.00001 0.00000 0.00003 0.00003 2.63212 A1 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A2 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A3 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A4 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A5 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A6 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A7 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A8 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A9 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96917 A10 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A11 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A12 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A13 1.77346 0.00000 0.00000 -0.00035 -0.00035 1.77312 A14 1.77277 0.00000 0.00000 0.00035 0.00035 1.77312 A15 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A16 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A17 2.06892 0.00000 0.00000 0.00002 0.00001 2.06893 A18 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A19 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 A20 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A21 2.10616 0.00000 0.00000 -0.00009 -0.00009 2.10607 A22 2.02366 0.00000 0.00000 0.00003 0.00003 2.02368 A23 1.64385 0.00000 0.00000 0.00009 0.00009 1.64394 A24 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A25 1.69840 0.00000 0.00000 0.00009 0.00009 1.69849 A26 1.73637 0.00000 0.00000 -0.00011 -0.00011 1.73626 A27 2.10599 0.00000 0.00000 0.00008 0.00008 2.10607 A28 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A29 1.64403 0.00000 0.00000 -0.00009 -0.00009 1.64393 A30 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A31 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A32 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A33 1.93010 0.00000 0.00000 -0.00005 -0.00005 1.93005 A34 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A35 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A36 1.91231 0.00000 0.00000 -0.00011 -0.00011 1.91220 A37 1.91209 0.00001 0.00000 0.00011 0.00011 1.91220 A38 1.87256 0.00000 0.00000 0.00005 0.00005 1.87260 A39 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A40 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A41 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A42 2.22095 0.00000 0.00000 -0.00007 -0.00007 2.22089 A43 1.90150 0.00000 0.00000 0.00006 0.00006 1.90156 A44 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A45 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A46 1.54601 0.00000 0.00000 0.00005 0.00005 1.54605 A47 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A48 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A49 1.90156 -0.00001 0.00000 -0.00001 -0.00001 1.90156 A50 2.03271 0.00000 0.00000 -0.00007 -0.00007 2.03264 A51 1.81568 0.00000 0.00000 -0.00027 -0.00027 1.81541 A52 1.81514 0.00000 0.00000 0.00027 0.00027 1.81541 A53 1.84714 -0.00001 0.00000 0.00007 0.00007 1.84721 A54 1.84702 0.00001 0.00000 0.00019 0.00019 1.84721 D1 -0.00094 0.00000 0.00000 0.00095 0.00095 0.00001 D2 2.01763 0.00000 0.00000 0.00093 0.00093 2.01856 D3 -2.09820 0.00000 0.00000 0.00089 0.00089 -2.09731 D4 -2.01947 0.00000 0.00000 0.00093 0.00093 -2.01854 D5 -0.00091 0.00000 0.00000 0.00091 0.00091 0.00001 D6 2.16645 0.00000 0.00000 0.00088 0.00088 2.16732 D7 2.09643 0.00000 0.00000 0.00089 0.00089 2.09732 D8 -2.16819 0.00000 0.00000 0.00088 0.00088 -2.16731 D9 -0.00083 0.00000 0.00000 0.00084 0.00084 0.00000 D10 -1.57420 0.00000 0.00000 0.00049 0.00049 -1.57371 D11 2.64907 0.00000 0.00000 0.00049 0.00049 2.64956 D12 0.61928 0.00000 0.00000 0.00052 0.00052 0.61980 D13 -0.54984 0.00000 0.00000 -0.00064 -0.00064 -0.55048 D14 3.00590 0.00000 0.00000 -0.00057 -0.00057 3.00534 D15 1.21391 0.00000 0.00000 -0.00049 -0.00049 1.21342 D16 1.55875 0.00000 0.00000 -0.00067 -0.00067 1.55808 D17 -1.16869 0.00000 0.00000 -0.00059 -0.00059 -1.16928 D18 -2.96068 0.00000 0.00000 -0.00052 -0.00052 -2.96120 D19 -2.72477 0.00000 0.00000 -0.00066 -0.00066 -2.72543 D20 0.83097 0.00000 0.00000 -0.00058 -0.00058 0.83039 D21 -0.96102 0.00000 0.00000 -0.00051 -0.00051 -0.96153 D22 1.57324 0.00000 0.00000 0.00047 0.00047 1.57371 D23 -2.65003 0.00000 0.00000 0.00047 0.00047 -2.64956 D24 -0.62031 0.00000 0.00000 0.00051 0.00051 -0.61980 D25 0.55106 0.00000 0.00000 -0.00059 -0.00059 0.55047 D26 -3.00480 0.00000 0.00000 -0.00054 -0.00054 -3.00534 D27 -1.21293 0.00000 0.00000 -0.00050 -0.00050 -1.21342 D28 -1.55748 0.00000 0.00000 -0.00062 -0.00062 -1.55809 D29 1.16985 0.00000 0.00000 -0.00057 -0.00057 1.16928 D30 2.96172 0.00000 0.00000 -0.00052 -0.00052 2.96120 D31 2.72603 0.00000 0.00000 -0.00061 -0.00061 2.72542 D32 -0.82983 0.00000 0.00000 -0.00056 -0.00056 -0.83039 D33 0.96204 0.00000 0.00000 -0.00051 -0.00051 0.96153 D34 0.34232 0.00000 0.00000 -0.00083 -0.00083 0.34149 D35 -0.34070 0.00000 0.00000 -0.00080 -0.00080 -0.34150 D36 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D37 2.89281 0.00000 0.00000 0.00018 0.00018 2.89298 D38 -2.89315 0.00000 0.00000 0.00017 0.00017 -2.89298 D39 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D40 2.81011 0.00000 0.00000 0.00007 0.00007 2.81018 D41 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D42 -1.73965 0.00000 0.00000 -0.00005 -0.00005 -1.73970 D43 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D44 2.98730 0.00000 0.00000 -0.00006 -0.00006 2.98724 D45 1.15247 0.00000 0.00000 -0.00013 -0.00013 1.15234 D46 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D47 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D48 -1.15225 0.00000 0.00000 -0.00010 -0.00010 -1.15235 D49 -2.81033 0.00000 0.00000 0.00014 0.00014 -2.81018 D50 -0.09526 0.00000 0.00000 0.00006 0.00006 -0.09520 D51 1.73970 0.00000 0.00000 0.00000 0.00000 1.73969 D52 -1.12665 0.00000 0.00000 -0.00041 -0.00041 -1.12706 D53 1.12009 0.00000 0.00000 -0.00034 -0.00034 1.11975 D54 -3.12461 0.00000 0.00000 -0.00041 -0.00041 -3.12502 D55 0.99698 0.00000 0.00000 -0.00047 -0.00047 0.99651 D56 -3.03947 0.00000 0.00000 -0.00040 -0.00040 -3.03987 D57 -1.00098 0.00000 0.00000 -0.00046 -0.00046 -1.00145 D58 3.11109 0.00000 0.00000 -0.00044 -0.00044 3.11065 D59 -0.92535 0.00000 0.00000 -0.00037 -0.00037 -0.92572 D60 1.11313 0.00000 0.00000 -0.00043 -0.00043 1.11270 D61 1.12746 0.00000 0.00000 -0.00040 -0.00040 1.12706 D62 -1.11943 0.00000 0.00000 -0.00032 -0.00032 -1.11975 D63 3.12531 0.00000 0.00000 -0.00029 -0.00029 3.12502 D64 -0.99606 0.00000 0.00000 -0.00046 -0.00046 -0.99651 D65 3.04024 0.00000 0.00000 -0.00037 -0.00037 3.03986 D66 1.00179 0.00000 0.00000 -0.00035 -0.00035 1.00145 D67 -3.11022 0.00000 0.00000 -0.00043 -0.00043 -3.11066 D68 0.92607 0.00000 0.00000 -0.00035 -0.00035 0.92572 D69 -1.11237 0.00000 0.00000 -0.00033 -0.00033 -1.11270 D70 -1.78235 0.00000 0.00000 -0.00089 -0.00089 -1.78324 D71 2.37681 0.00000 0.00000 -0.00077 -0.00077 2.37604 D72 0.30231 0.00000 0.00000 -0.00087 -0.00087 0.30144 D73 1.78211 0.00001 0.00000 0.00113 0.00113 1.78324 D74 -2.37717 0.00001 0.00000 0.00113 0.00113 -2.37604 D75 -0.30253 0.00000 0.00000 0.00108 0.00108 -0.30144 D76 -0.00053 0.00000 0.00000 0.00054 0.00054 0.00000 D77 -1.77328 0.00000 0.00000 0.00043 0.00043 -1.77285 D78 1.91741 0.00000 0.00000 0.00053 0.00053 1.91794 D79 1.77239 0.00000 0.00000 0.00046 0.00046 1.77285 D80 -0.00036 0.00000 0.00000 0.00035 0.00035 0.00000 D81 -2.59285 0.00000 0.00000 0.00045 0.00045 -2.59240 D82 -1.91832 0.00000 0.00000 0.00038 0.00038 -1.91794 D83 2.59212 0.00000 0.00000 0.00028 0.00028 2.59239 D84 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D85 0.64720 0.00000 0.00000 0.00038 0.00038 0.64757 D86 -1.28084 0.00000 0.00000 0.00044 0.00044 -1.28041 D87 2.44483 0.00000 0.00000 0.00050 0.00050 2.44533 D88 -2.16092 0.00000 0.00000 0.00026 0.00026 -2.16066 D89 -0.18749 0.00000 0.00000 0.00032 0.00032 -0.18717 D90 2.47150 0.00000 0.00000 0.00024 0.00024 2.47174 D91 -0.64796 0.00000 0.00000 0.00039 0.00039 -0.64757 D92 1.27995 0.00000 0.00000 0.00047 0.00047 1.28041 D93 -2.44571 0.00000 0.00000 0.00038 0.00038 -2.44533 D94 2.16152 0.00000 0.00000 -0.00086 -0.00086 2.16065 D95 0.18805 0.00000 0.00000 -0.00088 -0.00088 0.18717 D96 -2.47091 0.00000 0.00000 -0.00083 -0.00083 -2.47174 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001951 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-2.882461D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247812 -0.046318 0.000330 2 6 0 -0.247703 -1.603979 0.000894 3 1 0 -1.252869 0.314751 0.258564 4 1 0 -0.047970 0.346269 -1.005775 5 1 0 -1.252710 -1.965002 0.259385 6 1 0 -0.047801 -1.997267 -1.004925 7 6 0 1.021495 -1.529987 2.174928 8 1 0 1.464857 -2.069278 3.008194 9 6 0 1.021398 -0.118552 2.174415 10 1 0 1.464686 0.421406 3.007288 11 6 0 0.732097 0.541673 0.994387 12 1 0 0.870863 1.620610 0.945396 13 6 0 0.732284 -2.191111 0.995382 14 1 0 0.871201 -3.270065 0.947176 15 6 0 4.422483 -0.824485 0.915327 16 6 0 2.590823 -1.516715 -0.181817 17 6 0 2.590723 -0.133315 -0.182320 18 1 0 5.329625 -0.824650 0.285189 19 1 0 2.285641 -2.171559 -0.986476 20 1 0 2.285449 0.520898 -0.987457 21 1 0 4.690779 -0.824080 1.975474 22 8 0 3.632253 -1.968694 0.625149 23 8 0 3.632091 0.319400 0.624315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098724 2.181348 0.000000 4 H 1.098321 2.203802 1.746805 0.000000 5 H 2.181348 1.098724 2.279753 2.897240 0.000000 6 H 2.203802 1.098321 2.897244 2.343536 1.746805 7 C 2.922548 2.518484 3.499748 3.844602 3.005088 8 H 4.009096 3.491879 4.542036 4.922953 3.866781 9 C 2.518483 2.922551 3.005083 3.387213 3.499755 10 H 3.491878 4.009098 3.866777 4.289342 4.542044 11 C 1.514630 2.559465 2.129088 2.155768 3.280718 12 H 2.218836 3.541363 2.585970 2.505049 4.223363 13 C 2.559464 1.514630 3.280713 3.324413 2.129089 14 H 3.541363 2.218836 4.223359 4.211503 2.585970 15 C 4.822283 4.822285 5.825702 5.004623 5.825706 16 C 3.202045 2.845738 4.280440 3.333593 3.894658 17 C 2.845735 3.202043 3.894655 2.805491 4.280439 18 H 5.638683 5.638684 6.680432 5.652979 6.680434 19 H 3.450916 2.777567 4.500324 3.433012 3.756962 20 H 2.777566 3.450913 3.756962 2.340017 4.500321 21 H 5.375480 5.375482 6.290601 5.719554 6.290606 22 O 4.375024 3.946742 5.404898 4.643599 4.898639 23 O 3.946739 4.375024 4.898635 4.025017 5.404900 6 7 8 9 10 6 H 0.000000 7 C 3.387213 0.000000 8 H 4.289341 1.087078 0.000000 9 C 3.844601 1.411434 2.167297 0.000000 10 H 4.922952 2.167297 2.490684 1.087078 0.000000 11 C 3.324411 2.401916 3.377784 1.382772 2.145443 12 H 4.211500 3.385366 4.268869 2.134909 2.458072 13 C 2.155768 1.382772 2.145442 2.401917 3.377784 14 H 2.505050 2.134909 2.458071 3.385366 4.268869 15 C 5.004620 3.694732 3.831078 3.694729 3.831071 16 C 2.805489 2.831468 3.427725 3.157496 3.898062 17 C 3.333587 3.157497 3.898065 2.831466 3.427721 18 H 5.652975 4.756952 4.888792 4.756949 4.888786 19 H 2.340014 3.464702 4.079405 3.975472 4.831934 20 H 3.433004 3.975473 4.831937 3.464702 4.079405 21 H 5.719552 3.741888 3.608823 3.741884 3.608815 22 O 4.025016 3.067627 3.222829 3.555251 4.010674 23 O 4.643595 3.555255 4.010682 3.067626 3.222826 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 C 2.732785 3.814568 0.000000 14 H 3.814567 4.890676 1.088927 0.000000 15 C 3.935935 4.312006 3.935942 4.312016 0.000000 16 C 3.012521 3.751224 2.301037 2.702954 2.244524 17 C 2.301030 2.702946 3.012524 3.751229 2.244524 18 H 4.848409 5.127936 4.848415 5.127945 1.104528 19 H 3.701209 4.484895 2.518147 2.635596 3.161892 20 H 2.518143 2.635592 3.701212 4.484898 3.161891 21 H 4.301043 4.650734 4.301050 4.650743 1.093570 22 O 3.853464 4.539928 2.931955 3.069312 1.420521 23 O 2.931949 3.069303 3.853471 4.539935 1.420521 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 2.863230 2.863231 0.000000 19 H 1.081403 2.212280 3.563304 0.000000 20 H 2.212279 1.081403 3.563304 2.692458 0.000000 21 H 3.089250 3.089250 1.806984 4.046423 4.046423 22 O 1.392859 2.259515 2.074965 2.109942 3.257676 23 O 2.259515 1.392860 2.074965 3.257676 2.109942 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062522 2.288095 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 -2.082746 0.778834 -0.707350 2 6 0 -2.082748 -0.778827 -0.707355 3 1 0 -3.087786 1.139880 -0.449021 4 1 0 -1.882839 1.171774 -1.713305 5 1 0 -3.087790 -1.139873 -0.449033 6 1 0 -1.882837 -1.171762 -1.713311 7 6 0 -0.813624 -0.705720 1.466751 8 1 0 -0.370331 -1.245347 2.299837 9 6 0 -0.813620 0.705715 1.466754 10 1 0 -0.370323 1.245337 2.299841 11 6 0 -1.102831 1.366392 0.286957 12 1 0 -0.963986 2.445337 0.238365 13 6 0 -1.102839 -1.366393 0.286954 14 1 0 -0.963998 -2.445338 0.238359 15 6 0 2.587460 -0.000001 0.207532 16 6 0 0.755790 -0.691700 -0.889931 17 6 0 0.755790 0.691701 -0.889929 18 1 0 3.494625 -0.000001 -0.422573 19 1 0 0.450591 -1.346228 -1.694841 20 1 0 0.450592 1.346230 -1.694838 21 1 0 2.855717 -0.000002 1.267689 22 8 0 1.797159 -1.144048 -0.083092 23 8 0 1.797161 1.144047 -0.083090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990704 0.9274444 Standard basis: 6-31G(d) (6D, 7F) 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 649.1477743530 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\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Endo B3LYP\TS_2_B3LYP_Endo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000008 0.000037 Ang= -0.02 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) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 0.000000275 0.000000001 -0.000001122 2 6 0.000000402 0.000000068 -0.000001018 3 1 0.000000220 -0.000000004 -0.000001616 4 1 0.000000932 -0.000000010 -0.000000942 5 1 0.000000223 0.000000006 -0.000001599 6 1 0.000000937 0.000000004 -0.000000928 7 6 -0.000000843 -0.000000088 -0.000000194 8 1 -0.000001330 0.000000036 -0.000000099 9 6 -0.000000884 -0.000000095 -0.000000386 10 1 -0.000001359 0.000000024 -0.000000073 11 6 -0.000000205 0.000000037 -0.000000420 12 1 -0.000000158 0.000000020 -0.000000412 13 6 -0.000000158 -0.000000004 -0.000000516 14 1 -0.000000182 0.000000013 -0.000000408 15 6 -0.000000145 -0.000000026 0.000001669 16 6 0.000000427 -0.000000066 0.000000629 17 6 0.000000499 -0.000000011 0.000000523 18 1 0.000000186 0.000000018 0.000002119 19 1 0.000000919 -0.000000015 0.000000404 20 1 0.000000919 0.000000024 0.000000367 21 1 -0.000000750 0.000000015 0.000001753 22 8 -0.000000007 0.000000023 0.000001079 23 8 0.000000081 0.000000028 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02814 0.00048 0.00209 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13156 0.14699 0.17380 Eigenvalues --- 0.22025 0.23169 0.24435 0.26720 0.28149 Eigenvalues --- 0.29530 0.29696 0.31245 0.32495 0.32651 Eigenvalues --- 0.32770 0.33124 0.34549 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40528 Eigenvalues --- 0.42061 0.42957 0.43983 Eigenvectors required to have negative eigenvalues: R16 R18 D83 D81 D96 1 0.54415 0.54415 0.16003 -0.15994 -0.14218 D90 D43 D46 D13 D25 1 0.14211 0.12528 -0.12527 0.11900 -0.11899 RFO step: Lambda0=6.591949209D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000248 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 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R9 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R10 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R11 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 A1 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A2 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A3 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A4 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A5 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A6 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A7 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A10 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A11 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A12 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A13 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A14 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A15 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A16 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A17 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A18 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A19 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A22 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A23 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A24 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A25 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A26 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A27 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A28 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A30 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A31 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A32 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A33 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A41 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A46 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A47 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A48 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A49 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A50 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A51 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A52 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01855 D3 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D4 -2.01854 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 2.16732 0.00000 0.00000 -0.00001 -0.00001 2.16732 D7 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09732 D8 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -1.57371 0.00000 0.00000 0.00000 0.00000 -1.57371 D11 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 D12 0.61980 0.00000 0.00000 0.00000 0.00000 0.61980 D13 -0.55048 0.00000 0.00000 0.00001 0.00001 -0.55047 D14 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D15 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D16 1.55808 0.00000 0.00000 0.00001 0.00001 1.55809 D17 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D18 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D19 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72542 D20 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D21 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D22 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D23 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D24 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D25 0.55047 0.00000 0.00000 0.00001 0.00001 0.55048 D26 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D27 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D28 -1.55809 0.00000 0.00000 0.00001 0.00001 -1.55809 D29 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D30 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D31 2.72542 0.00000 0.00000 0.00001 0.00001 2.72543 D32 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D33 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D34 0.34149 0.00000 0.00000 0.00000 0.00000 0.34149 D35 -0.34150 0.00000 0.00000 0.00000 0.00000 -0.34149 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D38 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D41 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D42 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D43 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D44 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D45 1.15234 0.00000 0.00000 0.00000 0.00000 1.15235 D46 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D47 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D48 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D49 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D50 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D51 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D52 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D53 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D54 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D55 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D56 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D57 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D58 3.11065 0.00000 0.00000 0.00000 0.00000 3.11066 D59 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D60 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D61 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D62 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D63 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D64 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D65 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D66 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D67 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D68 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D69 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D70 -1.78324 0.00000 0.00000 0.00000 0.00000 -1.78325 D71 2.37604 0.00000 0.00000 0.00000 0.00000 2.37604 D72 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D73 1.78324 0.00000 0.00000 0.00000 0.00000 1.78325 D74 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37604 D75 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D78 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D79 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D82 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D83 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.64757 0.00000 0.00000 0.00000 0.00000 0.64757 D86 -1.28041 0.00000 0.00000 0.00000 0.00000 -1.28041 D87 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D88 -2.16066 0.00000 0.00000 0.00000 0.00000 -2.16065 D89 -0.18717 0.00000 0.00000 0.00000 0.00000 -0.18717 D90 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D91 -0.64757 0.00000 0.00000 0.00000 0.00000 -0.64757 D92 1.28041 0.00000 0.00000 -0.00001 -0.00001 1.28041 D93 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D94 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D95 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D96 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.861735D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0987 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R8 R(4,20) 2.34 -DE/DX = 0.0 ! ! R9 R(6,19) 2.34 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R11 R(7,9) 1.4114 -DE/DX = 0.0 ! ! R12 R(7,13) 1.3828 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3828 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,17) 2.301 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R18 R(13,16) 2.301 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.9628 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.8254 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.3238 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.0581 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.1648 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.1841 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.9628 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.8254 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.3238 -DE/DX = 0.0 ! ! A11 A(5,2,13) 108.0582 -DE/DX = 0.0 ! ! A12 A(6,2,13) 110.1648 -DE/DX = 0.0 ! ! A13 A(1,4,20) 101.5921 -DE/DX = 0.0 ! ! A14 A(2,6,19) 101.5923 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7621 -DE/DX = 0.0 ! ! A16 A(8,7,13) 120.1309 -DE/DX = 0.0 ! ! A17 A(9,7,13) 118.5412 -DE/DX = 0.0 ! ! A18 A(7,9,10) 119.7621 -DE/DX = 0.0 ! ! A19 A(7,9,11) 118.5411 -DE/DX = 0.0 ! ! A20 A(10,9,11) 120.131 -DE/DX = 0.0 ! ! A21 A(1,11,9) 120.6689 -DE/DX = 0.0 ! ! A22 A(1,11,12) 115.9486 -DE/DX = 0.0 ! ! A23 A(1,11,17) 94.1906 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0005 -DE/DX = 0.0 ! ! A25 A(9,11,17) 97.3164 -DE/DX = 0.0 ! ! A26 A(12,11,17) 99.4804 -DE/DX = 0.0 ! ! A27 A(2,13,7) 120.669 -DE/DX = 0.0 ! ! A28 A(2,13,14) 115.9486 -DE/DX = 0.0 ! ! A29 A(2,13,16) 94.1905 -DE/DX = 0.0 ! ! A30 A(7,13,14) 119.0005 -DE/DX = 0.0 ! ! A31 A(7,13,16) 97.3163 -DE/DX = 0.0 ! ! A32 A(14,13,16) 99.4805 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5835 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8904 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8904 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.5611 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.5611 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2923 -DE/DX = 0.0 ! ! A39 A(13,16,17) 107.0503 -DE/DX = 0.0 ! ! A40 A(13,16,19) 88.5821 -DE/DX = 0.0 ! ! A41 A(13,16,22) 102.2634 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2475 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9511 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4618 -DE/DX = 0.0 ! ! A45 A(11,17,16) 107.0505 -DE/DX = 0.0 ! ! A46 A(11,17,20) 88.5823 -DE/DX = 0.0 ! ! A47 A(11,17,23) 102.2634 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2474 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9511 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4617 -DE/DX = 0.0 ! ! A51 A(6,19,16) 104.0152 -DE/DX = 0.0 ! ! A52 A(4,20,17) 104.0152 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8374 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8375 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.6547 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -120.1672 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.6541 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 124.1784 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 120.1678 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -124.1778 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) 0.0003 -DE/DX = 0.0 ! ! D10 D(2,1,4,20) -90.1669 -DE/DX = 0.0 ! ! D11 D(3,1,4,20) 151.8087 -DE/DX = 0.0 ! ! D12 D(11,1,4,20) 35.5118 -DE/DX = 0.0 ! ! D13 D(2,1,11,9) -31.5402 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) 172.1932 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 69.5239 -DE/DX = 0.0 ! ! D16 D(3,1,11,9) 89.2717 -DE/DX = 0.0 ! ! D17 D(3,1,11,12) -66.995 -DE/DX = 0.0 ! ! D18 D(3,1,11,17) -169.6643 -DE/DX = 0.0 ! ! D19 D(4,1,11,9) -156.1556 -DE/DX = 0.0 ! ! D20 D(4,1,11,12) 47.5778 -DE/DX = 0.0 ! ! D21 D(4,1,11,17) -55.0915 -DE/DX = 0.0 ! ! D22 D(1,2,6,19) 90.1669 -DE/DX = 0.0 ! ! D23 D(5,2,6,19) -151.8086 -DE/DX = 0.0 ! ! D24 D(13,2,6,19) -35.5117 -DE/DX = 0.0 ! ! D25 D(1,2,13,7) 31.5397 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) -172.1934 -DE/DX = 0.0 ! ! D27 D(1,2,13,16) -69.5241 -DE/DX = 0.0 ! ! D28 D(5,2,13,7) -89.2721 -DE/DX = 0.0 ! ! D29 D(5,2,13,14) 66.9948 -DE/DX = 0.0 ! ! D30 D(5,2,13,16) 169.6641 -DE/DX = 0.0 ! ! D31 D(6,2,13,7) 156.1551 -DE/DX = 0.0 ! ! D32 D(6,2,13,14) -47.578 -DE/DX = 0.0 ! ! D33 D(6,2,13,16) 55.0913 -DE/DX = 0.0 ! ! D34 D(1,4,20,17) 19.5659 -DE/DX = 0.0 ! ! D35 D(2,6,19,16) -19.5663 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D37 D(8,7,9,11) 165.7558 -DE/DX = 0.0 ! ! D38 D(13,7,9,10) -165.7558 -DE/DX = 0.0 ! ! D39 D(13,7,9,11) 0.0 -DE/DX = 0.0 ! ! D40 D(8,7,13,2) 161.0117 -DE/DX = 0.0 ! ! D41 D(8,7,13,14) 5.4545 -DE/DX = 0.0 ! ! D42 D(8,7,13,16) -99.6774 -DE/DX = 0.0 ! ! D43 D(9,7,13,2) -33.2865 -DE/DX = 0.0 ! ! D44 D(9,7,13,14) 171.1563 -DE/DX = 0.0 ! ! D45 D(9,7,13,16) 66.0244 -DE/DX = 0.0 ! ! D46 D(7,9,11,1) 33.2867 -DE/DX = 0.0 ! ! D47 D(7,9,11,12) -171.1564 -DE/DX = 0.0 ! ! D48 D(7,9,11,17) -66.0245 -DE/DX = 0.0 ! ! D49 D(10,9,11,1) -161.0116 -DE/DX = 0.0 ! ! D50 D(10,9,11,12) -5.4547 -DE/DX = 0.0 ! ! D51 D(10,9,11,17) 99.6772 -DE/DX = 0.0 ! ! D52 D(1,11,17,16) -64.5758 -DE/DX = 0.0 ! ! D53 D(1,11,17,20) 64.1569 -DE/DX = 0.0 ! ! D54 D(1,11,17,23) -179.0503 -DE/DX = 0.0 ! ! D55 D(9,11,17,16) 57.0957 -DE/DX = 0.0 ! ! D56 D(9,11,17,20) -174.1716 -DE/DX = 0.0 ! ! D57 D(9,11,17,23) -57.3788 -DE/DX = 0.0 ! ! D58 D(12,11,17,16) 178.2274 -DE/DX = 0.0 ! ! D59 D(12,11,17,20) -53.0399 -DE/DX = 0.0 ! ! D60 D(12,11,17,23) 63.7529 -DE/DX = 0.0 ! ! D61 D(2,13,16,17) 64.5757 -DE/DX = 0.0 ! ! D62 D(2,13,16,19) -64.157 -DE/DX = 0.0 ! ! D63 D(2,13,16,22) 179.0502 -DE/DX = 0.0 ! ! D64 D(7,13,16,17) -57.0959 -DE/DX = 0.0 ! ! D65 D(7,13,16,19) 174.1714 -DE/DX = 0.0 ! ! D66 D(7,13,16,22) 57.3786 -DE/DX = 0.0 ! ! D67 D(14,13,16,17) -178.2275 -DE/DX = 0.0 ! ! D68 D(14,13,16,19) 53.0398 -DE/DX = 0.0 ! ! D69 D(14,13,16,22) -63.753 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -102.1723 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 136.1371 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) 17.2715 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 102.1724 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -136.137 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) -17.2714 -DE/DX = 0.0 ! ! D76 D(13,16,17,11) 0.0001 -DE/DX = 0.0 ! ! D77 D(13,16,17,20) -101.5768 -DE/DX = 0.0 ! ! D78 D(13,16,17,23) 109.89 -DE/DX = 0.0 ! ! D79 D(19,16,17,11) 101.5768 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) -0.0002 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) -148.5333 -DE/DX = 0.0 ! ! D82 D(22,16,17,11) -109.8898 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) 148.5333 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0001 -DE/DX = 0.0 ! ! D85 D(13,16,19,6) 37.1032 -DE/DX = 0.0 ! ! D86 D(17,16,19,6) -73.3618 -DE/DX = 0.0 ! ! D87 D(22,16,19,6) 140.107 -DE/DX = 0.0 ! ! D88 D(13,16,22,15) -123.7965 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) -10.7241 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) 141.6202 -DE/DX = 0.0 ! ! D91 D(11,17,20,4) -37.1031 -DE/DX = 0.0 ! ! D92 D(16,17,20,4) 73.3623 -DE/DX = 0.0 ! ! D93 D(23,17,20,4) -140.1069 -DE/DX = 0.0 ! ! D94 D(11,17,23,15) 123.7964 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) 10.7239 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -141.6202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247812 -0.046318 0.000330 2 6 0 -0.247703 -1.603979 0.000894 3 1 0 -1.252869 0.314751 0.258564 4 1 0 -0.047970 0.346269 -1.005775 5 1 0 -1.252710 -1.965002 0.259385 6 1 0 -0.047801 -1.997267 -1.004925 7 6 0 1.021495 -1.529987 2.174928 8 1 0 1.464857 -2.069278 3.008194 9 6 0 1.021398 -0.118552 2.174415 10 1 0 1.464686 0.421406 3.007288 11 6 0 0.732097 0.541673 0.994387 12 1 0 0.870863 1.620610 0.945396 13 6 0 0.732284 -2.191111 0.995382 14 1 0 0.871201 -3.270065 0.947176 15 6 0 4.422483 -0.824485 0.915327 16 6 0 2.590823 -1.516715 -0.181817 17 6 0 2.590723 -0.133315 -0.182320 18 1 0 5.329625 -0.824650 0.285189 19 1 0 2.285641 -2.171559 -0.986476 20 1 0 2.285449 0.520898 -0.987457 21 1 0 4.690779 -0.824080 1.975474 22 8 0 3.632253 -1.968694 0.625149 23 8 0 3.632091 0.319400 0.624315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098724 2.181348 0.000000 4 H 1.098321 2.203802 1.746805 0.000000 5 H 2.181348 1.098724 2.279753 2.897240 0.000000 6 H 2.203802 1.098321 2.897244 2.343536 1.746805 7 C 2.922548 2.518484 3.499748 3.844602 3.005088 8 H 4.009096 3.491879 4.542036 4.922953 3.866781 9 C 2.518483 2.922551 3.005083 3.387213 3.499755 10 H 3.491878 4.009098 3.866777 4.289342 4.542044 11 C 1.514630 2.559465 2.129088 2.155768 3.280718 12 H 2.218836 3.541363 2.585970 2.505049 4.223363 13 C 2.559464 1.514630 3.280713 3.324413 2.129089 14 H 3.541363 2.218836 4.223359 4.211503 2.585970 15 C 4.822283 4.822285 5.825702 5.004623 5.825706 16 C 3.202045 2.845738 4.280440 3.333593 3.894658 17 C 2.845735 3.202043 3.894655 2.805491 4.280439 18 H 5.638683 5.638684 6.680432 5.652979 6.680434 19 H 3.450916 2.777567 4.500324 3.433012 3.756962 20 H 2.777566 3.450913 3.756962 2.340017 4.500321 21 H 5.375480 5.375482 6.290601 5.719554 6.290606 22 O 4.375024 3.946742 5.404898 4.643599 4.898639 23 O 3.946739 4.375024 4.898635 4.025017 5.404900 6 7 8 9 10 6 H 0.000000 7 C 3.387213 0.000000 8 H 4.289341 1.087078 0.000000 9 C 3.844601 1.411434 2.167297 0.000000 10 H 4.922952 2.167297 2.490684 1.087078 0.000000 11 C 3.324411 2.401916 3.377784 1.382772 2.145443 12 H 4.211500 3.385366 4.268869 2.134909 2.458072 13 C 2.155768 1.382772 2.145442 2.401917 3.377784 14 H 2.505050 2.134909 2.458071 3.385366 4.268869 15 C 5.004620 3.694732 3.831078 3.694729 3.831071 16 C 2.805489 2.831468 3.427725 3.157496 3.898062 17 C 3.333587 3.157497 3.898065 2.831466 3.427721 18 H 5.652975 4.756952 4.888792 4.756949 4.888786 19 H 2.340014 3.464702 4.079405 3.975472 4.831934 20 H 3.433004 3.975473 4.831937 3.464702 4.079405 21 H 5.719552 3.741888 3.608823 3.741884 3.608815 22 O 4.025016 3.067627 3.222829 3.555251 4.010674 23 O 4.643595 3.555255 4.010682 3.067626 3.222826 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 C 2.732785 3.814568 0.000000 14 H 3.814567 4.890676 1.088927 0.000000 15 C 3.935935 4.312006 3.935942 4.312016 0.000000 16 C 3.012521 3.751224 2.301037 2.702954 2.244524 17 C 2.301030 2.702946 3.012524 3.751229 2.244524 18 H 4.848409 5.127936 4.848415 5.127945 1.104528 19 H 3.701209 4.484895 2.518147 2.635596 3.161892 20 H 2.518143 2.635592 3.701212 4.484898 3.161891 21 H 4.301043 4.650734 4.301050 4.650743 1.093570 22 O 3.853464 4.539928 2.931955 3.069312 1.420521 23 O 2.931949 3.069303 3.853471 4.539935 1.420521 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 2.863230 2.863231 0.000000 19 H 1.081403 2.212280 3.563304 0.000000 20 H 2.212279 1.081403 3.563304 2.692458 0.000000 21 H 3.089250 3.089250 1.806984 4.046423 4.046423 22 O 1.392859 2.259515 2.074965 2.109942 3.257676 23 O 2.259515 1.392860 2.074965 3.257676 2.109942 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062522 2.288095 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 -2.082746 0.778834 -0.707350 2 6 0 -2.082748 -0.778827 -0.707355 3 1 0 -3.087786 1.139880 -0.449021 4 1 0 -1.882839 1.171774 -1.713305 5 1 0 -3.087790 -1.139873 -0.449033 6 1 0 -1.882837 -1.171762 -1.713311 7 6 0 -0.813624 -0.705720 1.466751 8 1 0 -0.370331 -1.245347 2.299837 9 6 0 -0.813620 0.705715 1.466754 10 1 0 -0.370323 1.245337 2.299841 11 6 0 -1.102831 1.366392 0.286957 12 1 0 -0.963986 2.445337 0.238365 13 6 0 -1.102839 -1.366393 0.286954 14 1 0 -0.963998 -2.445338 0.238359 15 6 0 2.587460 -0.000001 0.207532 16 6 0 0.755790 -0.691700 -0.889931 17 6 0 0.755790 0.691701 -0.889929 18 1 0 3.494625 -0.000001 -0.422573 19 1 0 0.450591 -1.346228 -1.694841 20 1 0 0.450592 1.346230 -1.694838 21 1 0 2.855717 -0.000002 1.267689 22 8 0 1.797159 -1.144048 -0.083092 23 8 0 1.797161 1.144047 -0.083090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990704 0.9274444 ********************************************************************** 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 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 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 1.64403 1.67985 1.73243 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 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 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 4.44863 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 -0.00002 0.00001 -0.00002 -0.00007 0.00005 2 2S -0.00011 0.00007 -0.00005 -0.00009 0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00013 0.00014 4 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 0.00002 6 3S 0.00083 -0.00049 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0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70886 4 2PY 0.68425 5 2PZ 0.71024 6 3S 0.58576 7 3PX 0.31162 8 3PY 0.27242 9 3PZ 0.30475 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00536 15 4YZ 0.00752 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70886 19 2PY 0.68425 20 2PZ 0.71024 21 3S 0.58576 22 3PX 0.31162 23 3PY 0.27242 24 3PZ 0.30475 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00536 30 4YZ 0.00752 31 3 H 1S 0.52925 32 2S 0.32172 33 4 H 1S 0.53342 34 2S 0.33924 35 5 H 1S 0.52925 36 2S 0.32172 37 6 H 1S 0.53342 38 2S 0.33924 39 7 C 1S 1.99196 40 2S 0.70788 41 2PX 0.60696 42 2PY 0.74878 43 2PZ 0.72128 44 3S 0.49775 45 3PX 0.40281 46 3PY 0.20002 47 3PZ 0.21533 48 4XX -0.01975 49 4YY 0.00166 50 4ZZ 0.00312 51 4XY 0.00646 52 4XZ 0.00532 53 4YZ 0.01200 54 8 H 1S 0.53326 55 2S 0.34344 56 9 C 1S 1.99196 57 2S 0.70788 58 2PX 0.60696 59 2PY 0.74878 60 2PZ 0.72128 61 3S 0.49775 62 3PX 0.40281 63 3PY 0.20002 64 3PZ 0.21533 65 4XX -0.01975 66 4YY 0.00166 67 4ZZ 0.00312 68 4XY 0.00646 69 4XZ 0.00532 70 4YZ 0.01200 71 10 H 1S 0.53326 72 2S 0.34344 73 11 C 1S 1.99262 74 2S 0.70375 75 2PX 0.60226 76 2PY 0.72574 77 2PZ 0.69717 78 3S 0.58678 79 3PX 0.33970 80 3PY 0.24543 81 3PZ 0.24618 82 4XX -0.01606 83 4YY 0.01166 84 4ZZ -0.00554 85 4XY 0.00345 86 4XZ 0.00783 87 4YZ 0.00693 88 12 H 1S 0.53316 89 2S 0.34211 90 13 C 1S 1.99262 91 2S 0.70375 92 2PX 0.60226 93 2PY 0.72574 94 2PZ 0.69717 95 3S 0.58678 96 3PX 0.33970 97 3PY 0.24543 98 3PZ 0.24618 99 4XX -0.01606 100 4YY 0.01166 101 4ZZ -0.00554 102 4XY 0.00345 103 4XZ 0.00783 104 4YZ 0.00693 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67632 110 2PY 0.53364 111 2PZ 0.77482 112 3S 0.44897 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28845 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48907 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75457 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27373 144 3PY 0.17607 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96624 164 2PZ 1.04402 165 3S 1.01131 166 3PX 0.48633 167 3PY 0.56109 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96624 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075081 0.329148 0.368641 0.356911 -0.035154 -0.028744 2 C 0.329148 5.075081 -0.035154 -0.028744 0.368641 0.356911 3 H 0.368641 -0.035154 0.601474 -0.043450 -0.010679 0.004711 4 H 0.356911 -0.028744 -0.043450 0.625247 0.004711 -0.011487 5 H -0.035154 0.368641 -0.010679 0.004711 0.601474 -0.043450 6 H -0.028744 0.356911 0.004711 -0.011487 -0.043450 0.625247 7 C -0.030117 -0.024796 0.001827 0.000899 -0.005806 0.003489 8 H -0.000116 0.005622 -0.000002 0.000016 -0.000064 -0.000185 9 C -0.024796 -0.030117 -0.005806 0.003489 0.001827 0.000899 10 H 0.005622 -0.000116 -0.000064 -0.000185 -0.000002 0.000016 11 C 0.371239 -0.035091 -0.034290 -0.037709 0.002205 0.001629 12 H -0.053191 0.005215 -0.000542 -0.001211 -0.000109 -0.000165 13 C -0.035091 0.371239 0.002205 0.001629 -0.034290 -0.037709 14 H 0.005215 -0.053191 -0.000109 -0.000165 -0.000542 -0.001211 15 C 0.000003 0.000003 0.000000 -0.000011 0.000000 -0.000011 16 C -0.008677 -0.016331 0.000388 0.000464 0.002106 -0.005288 17 C -0.016331 -0.008677 0.002106 -0.005288 0.000388 0.000464 18 H 0.000003 0.000003 0.000000 0.000001 0.000000 0.000001 19 H 0.000177 -0.002066 0.000014 -0.000511 -0.000275 0.007912 20 H -0.002066 0.000177 -0.000275 0.007912 0.000014 -0.000511 21 H -0.000003 -0.000003 0.000000 -0.000001 0.000000 -0.000001 22 O 0.000172 0.000367 -0.000001 -0.000004 -0.000024 0.000142 23 O 0.000367 0.000172 -0.000024 0.000142 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.030117 -0.000116 -0.024796 0.005622 0.371239 -0.053191 2 C -0.024796 0.005622 -0.030117 -0.000116 -0.035091 0.005215 3 H 0.001827 -0.000002 -0.005806 -0.000064 -0.034290 -0.000542 4 H 0.000899 0.000016 0.003489 -0.000185 -0.037709 -0.001211 5 H -0.005806 -0.000064 0.001827 -0.000002 0.002205 -0.000109 6 H 0.003489 -0.000185 0.000899 0.000016 0.001629 -0.000165 7 C 4.863739 0.366954 0.513840 -0.050070 -0.040452 0.007059 8 H 0.366954 0.612034 -0.050070 -0.007056 0.005863 -0.000146 9 C 0.513840 -0.050070 4.863741 0.366954 0.567559 -0.038391 10 H -0.050070 -0.007056 0.366954 0.612034 -0.049076 -0.007911 11 C -0.040452 0.005863 0.567559 -0.049076 4.996747 0.361728 12 H 0.007059 -0.000146 -0.038391 -0.007911 0.361728 0.610156 13 C 0.567560 -0.049076 -0.040452 0.005863 -0.023076 0.000197 14 H -0.038391 -0.007911 0.007059 -0.000146 0.000197 -0.000003 15 C 0.002094 0.000109 0.002094 0.000109 0.001062 -0.000074 16 C -0.014278 0.000046 -0.027139 0.000247 -0.005099 0.000944 17 C -0.027138 0.000247 -0.014278 0.000046 0.108682 -0.008925 18 H 0.000173 0.000002 0.000173 0.000002 -0.000104 0.000000 19 H -0.000242 -0.000105 0.001155 0.000012 0.001566 -0.000045 20 H 0.001155 0.000012 -0.000241 -0.000105 -0.025385 0.000007 21 H -0.000027 0.000088 -0.000027 0.000088 0.000223 0.000003 22 O 0.001624 0.000455 0.002495 -0.000013 -0.000063 -0.000014 23 O 0.002495 -0.000013 0.001624 0.000455 -0.020446 0.000694 13 14 15 16 17 18 1 C -0.035091 0.005215 0.000003 -0.008677 -0.016331 0.000003 2 C 0.371239 -0.053191 0.000003 -0.016331 -0.008677 0.000003 3 H 0.002205 -0.000109 0.000000 0.000388 0.002106 0.000000 4 H 0.001629 -0.000165 -0.000011 0.000464 -0.005288 0.000001 5 H -0.034290 -0.000542 0.000000 0.002106 0.000388 0.000000 6 H -0.037709 -0.001211 -0.000011 -0.005288 0.000464 0.000001 7 C 0.567560 -0.038391 0.002094 -0.014278 -0.027138 0.000173 8 H -0.049076 -0.007911 0.000109 0.000046 0.000247 0.000002 9 C -0.040452 0.007059 0.002094 -0.027139 -0.014278 0.000173 10 H 0.005863 -0.000146 0.000109 0.000247 0.000046 0.000002 11 C -0.023076 0.000197 0.001062 -0.005099 0.108682 -0.000104 12 H 0.000197 -0.000003 -0.000074 0.000944 -0.008925 0.000000 13 C 4.996745 0.361728 0.001062 0.108681 -0.005098 -0.000104 14 H 0.361728 0.610156 -0.000074 -0.008925 0.000944 0.000000 15 C 0.001062 -0.000074 4.653401 -0.062514 -0.062514 0.344924 16 C 0.108681 -0.008925 -0.062514 4.925827 0.511383 0.005053 17 C -0.005098 0.000944 -0.062514 0.511383 4.925828 0.005053 18 H -0.000104 0.000000 0.344924 0.005053 0.005053 0.685955 19 H -0.025385 0.000007 0.005511 0.363412 -0.045551 0.000721 20 H 0.001566 -0.000045 0.005511 -0.045551 0.363412 0.000721 21 H 0.000223 0.000003 0.370048 0.005086 0.005086 -0.067646 22 O -0.020445 0.000694 0.265670 0.232651 -0.040897 -0.050471 23 O -0.000063 -0.000014 0.265670 -0.040897 0.232650 -0.050471 19 20 21 22 23 1 C 0.000177 -0.002066 -0.000003 0.000172 0.000367 2 C -0.002066 0.000177 -0.000003 0.000367 0.000172 3 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 4 H -0.000511 0.007912 -0.000001 -0.000004 0.000142 5 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 6 H 0.007912 -0.000511 -0.000001 0.000142 -0.000004 7 C -0.000242 0.001155 -0.000027 0.001624 0.002495 8 H -0.000105 0.000012 0.000088 0.000455 -0.000013 9 C 0.001155 -0.000241 -0.000027 0.002495 0.001624 10 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 11 C 0.001566 -0.025385 0.000223 -0.000063 -0.020446 12 H -0.000045 0.000007 0.000003 -0.000014 0.000694 13 C -0.025385 0.001566 0.000223 -0.020445 -0.000063 14 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 15 C 0.005511 0.005511 0.370048 0.265670 0.265670 16 C 0.363412 -0.045551 0.005086 0.232651 -0.040897 17 C -0.045551 0.363412 0.005086 -0.040897 0.232650 18 H 0.000721 0.000721 -0.067646 -0.050471 -0.050471 19 H 0.566950 -0.000242 -0.000316 -0.034866 0.002095 20 H -0.000242 0.566951 -0.000316 0.002095 -0.034866 21 H -0.000316 -0.000316 0.603074 -0.034081 -0.034081 22 O -0.034866 0.002095 -0.034081 8.198869 -0.046016 23 O 0.002095 -0.034866 -0.034081 -0.046016 8.198870 Mulliken charges: 1 1 C -0.278294 2 C -0.278294 3 H 0.149027 4 H 0.127345 5 H 0.149027 6 H 0.127345 7 C -0.101593 8 H 0.123298 9 C -0.101593 10 H 0.123298 11 C -0.147909 12 H 0.124724 13 C -0.147908 14 H 0.124724 15 C 0.207926 16 C 0.078410 17 C 0.078410 18 H 0.126014 19 H 0.160069 20 H 0.160069 21 H 0.152578 22 O -0.478337 23 O -0.478337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.001923 7 C 0.021705 9 C 0.021705 11 C -0.023184 13 C -0.023184 15 C 0.486518 16 C 0.238480 17 C 0.238479 22 O -0.478337 23 O -0.478337 Electronic spatial extent (au): = 1485.1503 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= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8808 YYYY= -453.5189 ZZZZ= -374.8198 XXXY= -0.0001 XXXZ= 18.8574 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0000 XXYY= -281.2182 XXZZ= -255.2238 YYZZ= -134.5004 XXYZ= 0.0000 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491477743530D+02 E-N=-2.463403317766D+03 KE= 4.958692907862D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026201 2 O -19.168145 29.026418 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 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696595 20 O -0.606735 1.505294 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235647 24 O -0.494693 0.988537 25 O -0.470843 1.372461 26 O -0.453094 1.129711 27 O -0.451443 1.558046 28 O -0.439882 1.455841 29 O -0.408474 1.373781 30 O -0.397518 1.222881 31 O -0.388483 1.335188 32 O -0.379531 1.738075 33 O -0.362682 1.577298 34 O -0.351210 2.030367 35 O -0.345827 1.372140 36 O -0.328501 2.080123 37 O -0.322521 1.474674 38 O -0.317248 1.376125 39 O -0.274648 1.485708 40 O -0.196482 1.364459 41 O -0.190517 1.731263 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183766 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168537 50 V 0.145665 1.769716 51 V 0.154505 1.476264 52 V 0.169648 1.340512 53 V 0.171651 1.165972 54 V 0.175192 1.480691 55 V 0.180017 1.673968 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212509 2.247443 59 V 0.242898 1.377323 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784396 65 V 0.375845 2.420546 66 V 0.435524 1.974860 67 V 0.470780 1.836070 68 V 0.482678 1.849505 69 V 0.487318 1.723752 70 V 0.505736 1.943599 71 V 0.530409 2.089083 72 V 0.534098 2.108788 73 V 0.546822 2.682769 74 V 0.570172 2.010600 75 V 0.573647 2.105148 76 V 0.582500 1.892900 77 V 0.582920 2.333191 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396478 83 V 0.691771 2.207453 84 V 0.725478 2.419981 85 V 0.738150 2.502926 86 V 0.747105 2.102212 87 V 0.763058 2.595420 88 V 0.804860 2.689971 89 V 0.813028 2.493354 90 V 0.824739 2.636235 91 V 0.835676 2.550320 92 V 0.847816 2.543840 93 V 0.849114 2.717498 94 V 0.859116 2.467531 95 V 0.866605 2.758926 96 V 0.882300 2.477143 97 V 0.888054 2.763389 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640410 101 V 0.919499 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723179 104 V 0.973370 2.502658 105 V 0.985603 2.701804 106 V 1.011355 2.626855 107 V 1.053438 2.444079 108 V 1.076119 2.863416 109 V 1.120432 2.670326 110 V 1.129674 2.448764 111 V 1.140317 2.491334 112 V 1.148109 2.912328 113 V 1.199615 2.731648 114 V 1.202987 2.409996 115 V 1.251519 2.443008 116 V 1.289973 2.614707 117 V 1.314327 3.088202 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593790 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665687 124 V 1.533139 2.751279 125 V 1.563869 2.815550 126 V 1.584148 2.784679 127 V 1.629001 2.826461 128 V 1.644026 2.794675 129 V 1.679851 2.875082 130 V 1.732425 2.883883 131 V 1.746844 2.873350 132 V 1.759801 3.108724 133 V 1.792162 3.008150 134 V 1.857996 3.081152 135 V 1.870893 3.167637 136 V 1.893815 3.375205 137 V 1.898637 3.266025 138 V 1.944174 3.272836 139 V 1.961285 3.454027 140 V 1.963134 3.439942 141 V 1.988868 3.731240 142 V 2.013164 3.677568 143 V 2.015462 3.676390 144 V 2.023242 3.500488 145 V 2.059259 3.569057 146 V 2.077818 3.498403 147 V 2.098817 3.469747 148 V 2.113565 3.535466 149 V 2.181230 3.674442 150 V 2.183723 3.631552 151 V 2.237845 3.551369 152 V 2.261895 3.625858 153 V 2.278227 3.580941 154 V 2.279629 3.533981 155 V 2.316285 3.724502 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809399 160 V 2.459893 3.794914 161 V 2.464063 3.874412 162 V 2.482329 3.840160 163 V 2.510893 4.035287 164 V 2.550408 3.953409 165 V 2.590777 4.382844 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691906 4.389540 170 V 2.701511 4.314824 171 V 2.754759 4.306828 172 V 2.767590 4.287604 173 V 2.803460 4.638542 174 V 2.888684 4.501862 175 V 2.896749 4.660083 176 V 2.943394 4.756896 177 V 3.132757 4.935423 178 V 3.137585 4.878525 179 V 4.011880 10.923885 180 V 4.124322 10.774096 181 V 4.127734 10.127352 182 V 4.223121 10.317900 183 V 4.288361 10.231836 184 V 4.360765 10.435641 185 V 4.379914 10.329781 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567487 189 V 4.870961 11.529690 Total kinetic energy from orbitals= 4.958692907862D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|ZM714|08-Fe b-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.24 7812172,-0.0463182385,0.0003301296|C,-0.2477026919,-1.6039792117,0.000 8942428|H,-1.2528687557,0.3147506408,0.2585644897|H,-0.0479704302,0.34 62687799,-1.0057749213|H,-1.2527099205,-1.9650022235,0.2593846771|H,-0 .0478005337,-1.9972669717,-1.0049251215|C,1.0214950155,-1.5299866209,2 .1749279117|H,1.4648566115,-2.06927801,3.0081943783|C,1.0213980556,-0. 1185523453,2.1744148814|H,1.4646864272,0.4214057169,3.0072883811|C,0.7 32096724,0.5416731883,0.9943870859|H,0.8708628243,1.6206104798,0.94539 59616|C,0.7322841976,-2.1911114504,0.9953819003|H,0.871200789,-3.27006 47327,0.9471760966|C,4.4224826706,-0.8244847896,0.9153270198|C,2.59082 25179,-1.5167152417,-0.1818169823|C,2.590722796,-0.1333150487,-0.18232 00014|H,5.3296248475,-0.8246501543,0.2851887272|H,2.2856410009,-2.1715 59196,-0.9864763921|H,2.2854491067,0.5208983699,-0.9874573161|H,4.6907 785333,-0.8240795093,1.9754741813|O,3.6322531632,-1.9686942603,0.62514 93672|O,3.6320905332,0.319400339,0.6243153033||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.4905865|RMSD=7.796e-009|RMSF=7.039e-007|Dipole=-0. 0502559,-0.0001611,-0.426481|Quadrupole=0.3302044,-1.7111762,1.3809718 ,0.0009108,2.0997875,0.0012756|PG=C01 [X(C9H12O2)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. 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 15 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 15:36:51 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Endo B3LYP\TS_2_B3LYP_Endo_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.247812172,-0.0463182385,0.0003301296 C,0,-0.2477026919,-1.6039792117,0.0008942428 H,0,-1.2528687557,0.3147506408,0.2585644897 H,0,-0.0479704302,0.3462687799,-1.0057749213 H,0,-1.2527099205,-1.9650022235,0.2593846771 H,0,-0.0478005337,-1.9972669717,-1.0049251215 C,0,1.0214950155,-1.5299866209,2.1749279117 H,0,1.4648566115,-2.06927801,3.0081943783 C,0,1.0213980556,-0.1185523453,2.1744148814 H,0,1.4646864272,0.4214057169,3.0072883811 C,0,0.732096724,0.5416731883,0.9943870859 H,0,0.8708628243,1.6206104798,0.9453959616 C,0,0.7322841976,-2.1911114504,0.9953819003 H,0,0.871200789,-3.2700647327,0.9471760966 C,0,4.4224826706,-0.8244847896,0.9153270198 C,0,2.5908225179,-1.5167152417,-0.1818169823 C,0,2.590722796,-0.1333150487,-0.1823200014 H,0,5.3296248475,-0.8246501543,0.2851887272 H,0,2.2856410009,-2.171559196,-0.9864763921 H,0,2.2854491067,0.5208983699,-0.9874573161 H,0,4.6907785333,-0.8240795093,1.9754741813 O,0,3.6322531632,-1.9686942603,0.6251493672 O,0,3.6320905332,0.319400339,0.6243153033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0987 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(4,20) 2.34 calculate D2E/DX2 analytically ! ! R9 R(6,19) 2.34 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3828 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.301 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.301 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1841 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.9628 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.8254 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.3238 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 108.0581 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 110.1648 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.1841 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 110.9628 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 112.8254 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.3238 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 108.0582 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 110.1648 calculate D2E/DX2 analytically ! ! A13 A(1,4,20) 101.5921 calculate D2E/DX2 analytically ! ! A14 A(2,6,19) 101.5923 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 119.7621 calculate D2E/DX2 analytically ! ! A16 A(8,7,13) 120.1309 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 118.5412 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 119.7621 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 118.5411 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 120.131 calculate D2E/DX2 analytically ! ! A21 A(1,11,9) 120.6689 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 115.9486 calculate D2E/DX2 analytically ! ! A23 A(1,11,17) 94.1906 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0005 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 97.3164 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 99.4804 calculate D2E/DX2 analytically ! ! A27 A(2,13,7) 120.669 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 115.9486 calculate D2E/DX2 analytically ! ! A29 A(2,13,16) 94.1905 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 119.0005 calculate D2E/DX2 analytically ! ! A31 A(7,13,16) 97.3163 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 99.4805 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5835 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8904 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.5611 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.5611 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2923 calculate D2E/DX2 analytically ! ! A39 A(13,16,17) 107.0503 calculate D2E/DX2 analytically ! ! A40 A(13,16,19) 88.5821 calculate D2E/DX2 analytically ! ! A41 A(13,16,22) 102.2634 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2475 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9511 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4618 calculate D2E/DX2 analytically ! ! A45 A(11,17,16) 107.0505 calculate D2E/DX2 analytically ! ! A46 A(11,17,20) 88.5823 calculate D2E/DX2 analytically ! ! A47 A(11,17,23) 102.2634 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2474 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9511 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4617 calculate D2E/DX2 analytically ! ! A51 A(6,19,16) 104.0152 calculate D2E/DX2 analytically ! ! A52 A(4,20,17) 104.0152 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8374 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8375 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.6547 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -120.1672 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.6541 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 124.1784 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 120.1678 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -124.1778 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,13) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,20) -90.1669 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,20) 151.8087 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,20) 35.5118 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,9) -31.5402 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) 172.1932 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,17) 69.5239 calculate D2E/DX2 analytically ! ! D16 D(3,1,11,9) 89.2717 calculate D2E/DX2 analytically ! ! D17 D(3,1,11,12) -66.995 calculate D2E/DX2 analytically ! ! D18 D(3,1,11,17) -169.6643 calculate D2E/DX2 analytically ! ! D19 D(4,1,11,9) -156.1556 calculate D2E/DX2 analytically ! ! D20 D(4,1,11,12) 47.5778 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,17) -55.0915 calculate D2E/DX2 analytically ! ! D22 D(1,2,6,19) 90.1669 calculate D2E/DX2 analytically ! ! D23 D(5,2,6,19) -151.8086 calculate D2E/DX2 analytically ! ! D24 D(13,2,6,19) -35.5117 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,7) 31.5397 calculate D2E/DX2 analytically ! ! D26 D(1,2,13,14) -172.1934 calculate D2E/DX2 analytically ! ! D27 D(1,2,13,16) -69.5241 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,7) -89.2721 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,14) 66.9948 calculate D2E/DX2 analytically ! ! D30 D(5,2,13,16) 169.6641 calculate D2E/DX2 analytically ! ! D31 D(6,2,13,7) 156.1551 calculate D2E/DX2 analytically ! ! D32 D(6,2,13,14) -47.578 calculate D2E/DX2 analytically ! ! D33 D(6,2,13,16) 55.0913 calculate D2E/DX2 analytically ! ! D34 D(1,4,20,17) 19.5659 calculate D2E/DX2 analytically ! ! D35 D(2,6,19,16) -19.5663 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,11) 165.7558 calculate D2E/DX2 analytically ! ! D38 D(13,7,9,10) -165.7558 calculate D2E/DX2 analytically ! ! D39 D(13,7,9,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(8,7,13,2) 161.0117 calculate D2E/DX2 analytically ! ! D41 D(8,7,13,14) 5.4545 calculate D2E/DX2 analytically ! ! D42 D(8,7,13,16) -99.6774 calculate D2E/DX2 analytically ! ! D43 D(9,7,13,2) -33.2865 calculate D2E/DX2 analytically ! ! D44 D(9,7,13,14) 171.1563 calculate D2E/DX2 analytically ! ! D45 D(9,7,13,16) 66.0244 calculate D2E/DX2 analytically ! ! D46 D(7,9,11,1) 33.2867 calculate D2E/DX2 analytically ! ! D47 D(7,9,11,12) -171.1564 calculate D2E/DX2 analytically ! ! D48 D(7,9,11,17) -66.0245 calculate D2E/DX2 analytically ! ! D49 D(10,9,11,1) -161.0116 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,12) -5.4547 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,17) 99.6772 calculate D2E/DX2 analytically ! ! D52 D(1,11,17,16) -64.5758 calculate D2E/DX2 analytically ! ! D53 D(1,11,17,20) 64.1569 calculate D2E/DX2 analytically ! ! D54 D(1,11,17,23) -179.0503 calculate D2E/DX2 analytically ! ! D55 D(9,11,17,16) 57.0957 calculate D2E/DX2 analytically ! ! D56 D(9,11,17,20) -174.1716 calculate D2E/DX2 analytically ! ! D57 D(9,11,17,23) -57.3788 calculate D2E/DX2 analytically ! ! D58 D(12,11,17,16) 178.2274 calculate D2E/DX2 analytically ! ! D59 D(12,11,17,20) -53.0399 calculate D2E/DX2 analytically ! ! D60 D(12,11,17,23) 63.7529 calculate D2E/DX2 analytically ! ! D61 D(2,13,16,17) 64.5757 calculate D2E/DX2 analytically ! ! D62 D(2,13,16,19) -64.157 calculate D2E/DX2 analytically ! ! D63 D(2,13,16,22) 179.0502 calculate D2E/DX2 analytically ! ! D64 D(7,13,16,17) -57.0959 calculate D2E/DX2 analytically ! ! D65 D(7,13,16,19) 174.1714 calculate D2E/DX2 analytically ! ! D66 D(7,13,16,22) 57.3786 calculate D2E/DX2 analytically ! ! D67 D(14,13,16,17) -178.2275 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,19) 53.0398 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,22) -63.753 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -102.1723 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 136.1371 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) 17.2715 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 102.1724 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -136.137 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) -17.2714 calculate D2E/DX2 analytically ! ! D76 D(13,16,17,11) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(13,16,17,20) -101.5768 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,23) 109.89 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,11) 101.5768 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.0002 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) -148.5333 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,11) -109.8898 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) 148.5333 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.0001 calculate D2E/DX2 analytically ! ! D85 D(13,16,19,6) 37.1032 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,6) -73.3618 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,6) 140.107 calculate D2E/DX2 analytically ! ! D88 D(13,16,22,15) -123.7965 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) -10.7241 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) 141.6202 calculate D2E/DX2 analytically ! ! D91 D(11,17,20,4) -37.1031 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,4) 73.3623 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,4) -140.1069 calculate D2E/DX2 analytically ! ! D94 D(11,17,23,15) 123.7964 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) 10.7239 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -141.6202 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247812 -0.046318 0.000330 2 6 0 -0.247703 -1.603979 0.000894 3 1 0 -1.252869 0.314751 0.258564 4 1 0 -0.047970 0.346269 -1.005775 5 1 0 -1.252710 -1.965002 0.259385 6 1 0 -0.047801 -1.997267 -1.004925 7 6 0 1.021495 -1.529987 2.174928 8 1 0 1.464857 -2.069278 3.008194 9 6 0 1.021398 -0.118552 2.174415 10 1 0 1.464686 0.421406 3.007288 11 6 0 0.732097 0.541673 0.994387 12 1 0 0.870863 1.620610 0.945396 13 6 0 0.732284 -2.191111 0.995382 14 1 0 0.871201 -3.270065 0.947176 15 6 0 4.422483 -0.824485 0.915327 16 6 0 2.590823 -1.516715 -0.181817 17 6 0 2.590723 -0.133315 -0.182320 18 1 0 5.329625 -0.824650 0.285189 19 1 0 2.285641 -2.171559 -0.986476 20 1 0 2.285449 0.520898 -0.987457 21 1 0 4.690779 -0.824080 1.975474 22 8 0 3.632253 -1.968694 0.625149 23 8 0 3.632091 0.319400 0.624315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 H 1.098724 2.181348 0.000000 4 H 1.098321 2.203802 1.746805 0.000000 5 H 2.181348 1.098724 2.279753 2.897240 0.000000 6 H 2.203802 1.098321 2.897244 2.343536 1.746805 7 C 2.922548 2.518484 3.499748 3.844602 3.005088 8 H 4.009096 3.491879 4.542036 4.922953 3.866781 9 C 2.518483 2.922551 3.005083 3.387213 3.499755 10 H 3.491878 4.009098 3.866777 4.289342 4.542044 11 C 1.514630 2.559465 2.129088 2.155768 3.280718 12 H 2.218836 3.541363 2.585970 2.505049 4.223363 13 C 2.559464 1.514630 3.280713 3.324413 2.129089 14 H 3.541363 2.218836 4.223359 4.211503 2.585970 15 C 4.822283 4.822285 5.825702 5.004623 5.825706 16 C 3.202045 2.845738 4.280440 3.333593 3.894658 17 C 2.845735 3.202043 3.894655 2.805491 4.280439 18 H 5.638683 5.638684 6.680432 5.652979 6.680434 19 H 3.450916 2.777567 4.500324 3.433012 3.756962 20 H 2.777566 3.450913 3.756962 2.340017 4.500321 21 H 5.375480 5.375482 6.290601 5.719554 6.290606 22 O 4.375024 3.946742 5.404898 4.643599 4.898639 23 O 3.946739 4.375024 4.898635 4.025017 5.404900 6 7 8 9 10 6 H 0.000000 7 C 3.387213 0.000000 8 H 4.289341 1.087078 0.000000 9 C 3.844601 1.411434 2.167297 0.000000 10 H 4.922952 2.167297 2.490684 1.087078 0.000000 11 C 3.324411 2.401916 3.377784 1.382772 2.145443 12 H 4.211500 3.385366 4.268869 2.134909 2.458072 13 C 2.155768 1.382772 2.145442 2.401917 3.377784 14 H 2.505050 2.134909 2.458071 3.385366 4.268869 15 C 5.004620 3.694732 3.831078 3.694729 3.831071 16 C 2.805489 2.831468 3.427725 3.157496 3.898062 17 C 3.333587 3.157497 3.898065 2.831466 3.427721 18 H 5.652975 4.756952 4.888792 4.756949 4.888786 19 H 2.340014 3.464702 4.079405 3.975472 4.831934 20 H 3.433004 3.975473 4.831937 3.464702 4.079405 21 H 5.719552 3.741888 3.608823 3.741884 3.608815 22 O 4.025016 3.067627 3.222829 3.555251 4.010674 23 O 4.643595 3.555255 4.010682 3.067626 3.222826 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 C 2.732785 3.814568 0.000000 14 H 3.814567 4.890676 1.088927 0.000000 15 C 3.935935 4.312006 3.935942 4.312016 0.000000 16 C 3.012521 3.751224 2.301037 2.702954 2.244524 17 C 2.301030 2.702946 3.012524 3.751229 2.244524 18 H 4.848409 5.127936 4.848415 5.127945 1.104528 19 H 3.701209 4.484895 2.518147 2.635596 3.161892 20 H 2.518143 2.635592 3.701212 4.484898 3.161891 21 H 4.301043 4.650734 4.301050 4.650743 1.093570 22 O 3.853464 4.539928 2.931955 3.069312 1.420521 23 O 2.931949 3.069303 3.853471 4.539935 1.420521 16 17 18 19 20 16 C 0.000000 17 C 1.383400 0.000000 18 H 2.863230 2.863231 0.000000 19 H 1.081403 2.212280 3.563304 0.000000 20 H 2.212279 1.081403 3.563304 2.692458 0.000000 21 H 3.089250 3.089250 1.806984 4.046423 4.046423 22 O 1.392859 2.259515 2.074965 2.109942 3.257676 23 O 2.259515 1.392860 2.074965 3.257676 2.109942 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062522 2.288095 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 -2.082746 0.778834 -0.707350 2 6 0 -2.082748 -0.778827 -0.707355 3 1 0 -3.087786 1.139880 -0.449021 4 1 0 -1.882839 1.171774 -1.713305 5 1 0 -3.087790 -1.139873 -0.449033 6 1 0 -1.882837 -1.171762 -1.713311 7 6 0 -0.813624 -0.705720 1.466751 8 1 0 -0.370331 -1.245347 2.299837 9 6 0 -0.813620 0.705715 1.466754 10 1 0 -0.370323 1.245337 2.299841 11 6 0 -1.102831 1.366392 0.286957 12 1 0 -0.963986 2.445337 0.238365 13 6 0 -1.102839 -1.366393 0.286954 14 1 0 -0.963998 -2.445338 0.238359 15 6 0 2.587460 -0.000001 0.207532 16 6 0 0.755790 -0.691700 -0.889931 17 6 0 0.755790 0.691701 -0.889929 18 1 0 3.494625 -0.000001 -0.422573 19 1 0 0.450591 -1.346228 -1.694841 20 1 0 0.450592 1.346230 -1.694838 21 1 0 2.855717 -0.000002 1.267689 22 8 0 1.797159 -1.144048 -0.083092 23 8 0 1.797161 1.144047 -0.083090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990704 0.9274444 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935818700002 1.471782848733 -1.336698589293 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 -3.935818700002 1.471782848733 -1.336698589293 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 -3.935818700002 1.471782848733 -1.336698589293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935818700002 1.471782848733 -1.336698589293 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.935822659467 -1.471769998911 -1.336707737962 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 -3.935822659467 -1.471769998911 -1.336707737962 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 -3.935822659467 -1.471769998911 -1.336707737962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.935822659467 -1.471769998911 -1.336707737962 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -5.835069296159 2.154061899219 -0.848526313828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -5.835069296159 2.154061899219 -0.848526313828 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.558050148018 2.214332153531 -3.237676738007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -3.558050148018 2.214332153531 -3.237676738007 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -5.835077730749 -2.154046954078 -0.848549973007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -5.835077730749 -2.154046954078 -0.848549973007 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -3.558046314004 -2.214308902292 -3.237688463131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -3.558046314004 -2.214308902292 -3.237688463131 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -1.537526237678 -1.333616692406 2.771758604984 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 C7 Shell 18 SP 3 bf 40 - 43 -1.537526237678 -1.333616692406 2.771758604984 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 C7 Shell 19 SP 1 bf 44 - 47 -1.537526237678 -1.333616692406 2.771758604984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -1.537526237678 -1.333616692406 2.771758604984 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.699824593688 -2.353364825165 4.346062169740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.699824593688 -2.353364825165 4.346062169740 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -1.537518411726 1.333607725444 2.771763354302 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 C9 Shell 24 SP 3 bf 57 - 60 -1.537518411726 1.333607725444 2.771763354302 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 C9 Shell 25 SP 1 bf 61 - 64 -1.537518411726 1.333607725444 2.771763354302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -1.537518411726 1.333607725444 2.771763354302 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.699809053086 2.353345624631 4.346069265979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.699809053086 2.353345624631 4.346069265979 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.084048111332 2.582106752144 0.542269961243 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 30 SP 3 bf 74 - 77 -2.084048111332 2.582106752144 0.542269961243 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 31 SP 1 bf 78 - 81 -2.084048111332 2.582106752144 0.542269961243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.084048111332 2.582106752144 0.542269961243 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -1.821668794193 4.621017638573 0.450444441930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -1.821668794193 4.621017638573 0.450444441930 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -2.084063751012 -2.582108149558 0.542263596241 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 36 SP 3 bf 91 - 94 -2.084063751012 -2.582108149558 0.542263596241 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 37 SP 1 bf 95 - 98 -2.084063751012 -2.582108149558 0.542263596241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -2.084063751012 -2.582108149558 0.542263596241 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.821692141757 -4.621019752118 0.450432644033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.821692141757 -4.621019752118 0.450432644033 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889591181509 -0.000002466663 0.392178970510 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889591181509 -0.000002466663 0.392178970510 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889591181509 -0.000002466663 0.392178970510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889591181509 -0.000002466663 0.392178970510 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428236978841 -1.307123116963 -1.681726394605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428236978841 -1.307123116963 -1.681726394605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428236978841 -1.307123116963 -1.681726394605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428236978841 -1.307123116963 -1.681726394605 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428235790713 1.307124559626 -1.681722077655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428235790713 1.307124559626 -1.681722077655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428235790713 1.307124559626 -1.681722077655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428235790713 1.307124559626 -1.681722077655 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603884810132 -0.000002802735 -0.798547459694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603884810132 -0.000002802735 -0.798547459694 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851494261141 -2.544002042544 -3.202785206447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851494261141 -2.544002042544 -3.202785206447 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851496088401 2.544005731986 -3.202780428410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851496088401 2.544005731986 -3.202780428410 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.396523957563 -0.000004676219 2.395585367262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.396523957563 -0.000004676219 2.395585367262 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396138958036 -2.161937594903 -0.157021436559 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396138958036 -2.161937594903 -0.157021436559 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396138958036 -2.161937594903 -0.157021436559 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396138958036 -2.161937594903 -0.157021436559 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396141351382 2.161934862220 -0.157018242568 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.396141351382 2.161934862220 -0.157018242568 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.396141351382 2.161934862220 -0.157018242568 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396141351382 2.161934862220 -0.157018242568 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477743530 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\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Endo B3LYP\TS_2_B3LYP_Endo_2.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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.54D-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. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.08D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.20D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 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 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 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 1.64403 1.67985 1.73243 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 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 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 4.44863 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 -0.00002 0.00001 -0.00002 -0.00007 -0.00005 2 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 4 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00081 -0.00052 0.00003 0.00021 -0.00052 7 3PX 0.00042 -0.00022 0.00022 0.00031 0.00031 8 3PY -0.00016 -0.00006 -0.00017 0.00004 0.00019 9 3PZ 0.00012 -0.00012 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00002 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 17 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 18 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 19 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00085 -0.00044 0.00003 0.00021 0.00052 22 3PX -0.00044 -0.00018 0.00022 0.00031 -0.00031 23 3PY -0.00015 0.00008 0.00017 -0.00004 0.00019 24 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00052 25 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 26 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 28 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 29 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 32 2S 0.00010 -0.00002 0.00011 0.00031 0.00036 33 4 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 34 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 35 5 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 36 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 37 6 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 38 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 39 7 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 40 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 41 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 42 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 43 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 44 3S -0.00097 -0.00005 0.00056 0.00021 -0.00042 45 3PX -0.00010 -0.00002 0.00004 0.00015 -0.00041 46 3PY -0.00029 -0.00002 -0.00012 0.00018 -0.00110 47 3PZ 0.00033 0.00007 -0.00013 -0.00010 -0.00054 48 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 49 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 50 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 51 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 52 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 53 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 54 8 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 55 2S -0.00006 -0.00002 -0.00005 -0.00014 0.00013 56 9 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 57 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 58 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 59 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 60 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 61 3S 0.00096 -0.00014 0.00056 0.00021 0.00042 62 3PX 0.00009 -0.00003 0.00004 0.00015 0.00041 63 3PY -0.00029 0.00004 0.00012 -0.00018 -0.00110 64 3PZ -0.00032 0.00011 -0.00013 -0.00010 0.00054 65 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 66 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 67 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 68 4XY -0.00002 -0.00001 0.00001 -0.00004 -0.00008 69 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 70 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 71 10 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 72 2S 0.00005 -0.00002 -0.00005 -0.00014 -0.00013 73 11 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 74 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 75 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 76 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 77 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 78 3S -0.00085 0.00060 -0.00054 0.00143 0.00418 79 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 80 3PY 0.00036 -0.00022 0.00038 -0.00028 -0.00133 81 3PZ 0.00013 -0.00029 -0.00029 -0.00005 0.00027 82 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 83 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 84 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 85 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 86 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 87 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 89 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 90 13 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 91 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 92 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 93 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 94 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 95 3S 0.00090 0.00051 -0.00054 0.00143 -0.00418 96 3PX -0.00005 -0.00014 -0.00018 0.00077 -0.00116 97 3PY 0.00038 0.00019 -0.00038 0.00028 -0.00133 98 3PZ -0.00016 -0.00028 -0.00029 -0.00005 -0.00027 99 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 100 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 101 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 102 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 103 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 104 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 106 2S 0.00006 0.00003 -0.00012 -0.00010 0.00006 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00002 0.00036 0.04865 -0.00053 0.00000 109 2PX -0.00001 -0.00027 -0.00093 -0.00014 0.00000 110 2PY -0.00044 0.00002 0.00000 0.00000 -0.00006 111 2PZ 0.00000 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00014 -0.00277 -0.01346 0.00269 0.00000 113 3PX 0.00004 0.00082 0.00021 -0.00125 0.00000 114 3PY 0.00118 -0.00006 0.00000 0.00000 -0.00003 115 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 116 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 117 4YY 0.00002 0.00038 -0.00875 0.00004 0.00000 118 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 119 4XY 0.00019 -0.00001 0.00000 0.00000 -0.00004 120 4XZ 0.00000 0.00006 0.00006 0.00017 0.00000 121 4YZ 0.00006 0.00000 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70212 -0.70229 123 2S 0.00017 0.00024 -0.00037 0.03460 -0.03561 124 2PX 0.00022 0.00013 0.00006 0.00042 -0.00032 125 2PY -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 126 2PZ 0.00018 0.00013 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0.00006 0.00012 -0.00638 -0.00611 147 4YY -0.00014 0.00000 -0.00003 -0.00643 -0.00590 148 4ZZ -0.00007 0.00000 -0.00006 -0.00634 -0.00607 149 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00004 150 4XZ -0.00006 0.00004 0.00017 0.00020 0.00020 151 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 155 2S -0.00006 0.00008 0.00031 0.00163 -0.00089 156 20 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00008 157 2S 0.00007 0.00007 0.00031 0.00163 0.00089 158 21 H 1S 0.00001 0.00017 -0.00017 -0.00001 0.00000 159 2S 0.00001 0.00014 0.00248 0.00023 0.00000 160 22 O 1S 0.73571 0.66649 -0.00006 -0.00003 0.00013 161 2S 0.01903 0.01734 0.00005 0.00011 0.00031 162 2PX -0.00010 -0.00007 -0.00010 0.00010 -0.00007 163 2PY 0.00066 0.00057 0.00000 0.00004 0.00003 164 2PZ -0.00023 -0.00021 -0.00005 0.00003 -0.00003 165 3S 0.00993 0.00864 0.00094 -0.00008 -0.00324 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0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075081 0.329148 0.368641 0.356911 -0.035154 -0.028744 2 C 0.329148 5.075081 -0.035154 -0.028744 0.368641 0.356911 3 H 0.368641 -0.035154 0.601474 -0.043450 -0.010679 0.004711 4 H 0.356911 -0.028744 -0.043450 0.625247 0.004711 -0.011487 5 H -0.035154 0.368641 -0.010679 0.004711 0.601474 -0.043450 6 H -0.028744 0.356911 0.004711 -0.011487 -0.043450 0.625247 7 C -0.030117 -0.024796 0.001827 0.000899 -0.005806 0.003489 8 H -0.000116 0.005622 -0.000002 0.000016 -0.000064 -0.000185 9 C -0.024796 -0.030117 -0.005806 0.003489 0.001827 0.000899 10 H 0.005622 -0.000116 -0.000064 -0.000185 -0.000002 0.000016 11 C 0.371239 -0.035091 -0.034290 -0.037709 0.002205 0.001629 12 H -0.053191 0.005215 -0.000542 -0.001211 -0.000109 -0.000165 13 C -0.035091 0.371239 0.002205 0.001629 -0.034290 -0.037709 14 H 0.005215 -0.053191 -0.000109 -0.000165 -0.000542 -0.001211 15 C 0.000003 0.000003 0.000000 -0.000011 0.000000 -0.000011 16 C -0.008677 -0.016331 0.000388 0.000464 0.002106 -0.005288 17 C -0.016331 -0.008677 0.002106 -0.005288 0.000388 0.000464 18 H 0.000003 0.000003 0.000000 0.000001 0.000000 0.000001 19 H 0.000177 -0.002066 0.000014 -0.000511 -0.000275 0.007912 20 H -0.002066 0.000177 -0.000275 0.007912 0.000014 -0.000511 21 H -0.000003 -0.000003 0.000000 -0.000001 0.000000 -0.000001 22 O 0.000172 0.000367 -0.000001 -0.000004 -0.000024 0.000142 23 O 0.000367 0.000172 -0.000024 0.000142 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.030117 -0.000116 -0.024796 0.005622 0.371239 -0.053191 2 C -0.024796 0.005622 -0.030117 -0.000116 -0.035091 0.005215 3 H 0.001827 -0.000002 -0.005806 -0.000064 -0.034290 -0.000542 4 H 0.000899 0.000016 0.003489 -0.000185 -0.037709 -0.001211 5 H -0.005806 -0.000064 0.001827 -0.000002 0.002205 -0.000109 6 H 0.003489 -0.000185 0.000899 0.000016 0.001629 -0.000165 7 C 4.863740 0.366954 0.513840 -0.050070 -0.040452 0.007059 8 H 0.366954 0.612034 -0.050070 -0.007056 0.005863 -0.000146 9 C 0.513840 -0.050070 4.863741 0.366954 0.567559 -0.038391 10 H -0.050070 -0.007056 0.366954 0.612034 -0.049076 -0.007911 11 C -0.040452 0.005863 0.567559 -0.049076 4.996745 0.361728 12 H 0.007059 -0.000146 -0.038391 -0.007911 0.361728 0.610156 13 C 0.567560 -0.049076 -0.040452 0.005863 -0.023076 0.000197 14 H -0.038391 -0.007911 0.007059 -0.000146 0.000197 -0.000003 15 C 0.002094 0.000109 0.002094 0.000109 0.001062 -0.000074 16 C -0.014278 0.000046 -0.027139 0.000247 -0.005098 0.000944 17 C -0.027138 0.000247 -0.014278 0.000046 0.108682 -0.008925 18 H 0.000173 0.000002 0.000173 0.000002 -0.000104 0.000000 19 H -0.000242 -0.000105 0.001155 0.000012 0.001566 -0.000045 20 H 0.001155 0.000012 -0.000241 -0.000105 -0.025385 0.000007 21 H -0.000027 0.000088 -0.000027 0.000088 0.000223 0.000003 22 O 0.001624 0.000455 0.002495 -0.000013 -0.000063 -0.000014 23 O 0.002495 -0.000013 0.001624 0.000455 -0.020446 0.000694 13 14 15 16 17 18 1 C -0.035091 0.005215 0.000003 -0.008677 -0.016331 0.000003 2 C 0.371239 -0.053191 0.000003 -0.016331 -0.008677 0.000003 3 H 0.002205 -0.000109 0.000000 0.000388 0.002106 0.000000 4 H 0.001629 -0.000165 -0.000011 0.000464 -0.005288 0.000001 5 H -0.034290 -0.000542 0.000000 0.002106 0.000388 0.000000 6 H -0.037709 -0.001211 -0.000011 -0.005288 0.000464 0.000001 7 C 0.567560 -0.038391 0.002094 -0.014278 -0.027138 0.000173 8 H -0.049076 -0.007911 0.000109 0.000046 0.000247 0.000002 9 C -0.040452 0.007059 0.002094 -0.027139 -0.014278 0.000173 10 H 0.005863 -0.000146 0.000109 0.000247 0.000046 0.000002 11 C -0.023076 0.000197 0.001062 -0.005098 0.108682 -0.000104 12 H 0.000197 -0.000003 -0.000074 0.000944 -0.008925 0.000000 13 C 4.996745 0.361728 0.001062 0.108681 -0.005098 -0.000104 14 H 0.361728 0.610156 -0.000074 -0.008925 0.000944 0.000000 15 C 0.001062 -0.000074 4.653402 -0.062514 -0.062514 0.344924 16 C 0.108681 -0.008925 -0.062514 4.925827 0.511383 0.005053 17 C -0.005098 0.000944 -0.062514 0.511383 4.925826 0.005053 18 H -0.000104 0.000000 0.344924 0.005053 0.005053 0.685954 19 H -0.025385 0.000007 0.005511 0.363412 -0.045551 0.000721 20 H 0.001566 -0.000045 0.005511 -0.045551 0.363412 0.000721 21 H 0.000223 0.000003 0.370048 0.005086 0.005086 -0.067646 22 O -0.020445 0.000694 0.265670 0.232650 -0.040897 -0.050471 23 O -0.000063 -0.000014 0.265670 -0.040897 0.232650 -0.050471 19 20 21 22 23 1 C 0.000177 -0.002066 -0.000003 0.000172 0.000367 2 C -0.002066 0.000177 -0.000003 0.000367 0.000172 3 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 4 H -0.000511 0.007912 -0.000001 -0.000004 0.000142 5 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 6 H 0.007912 -0.000511 -0.000001 0.000142 -0.000004 7 C -0.000242 0.001155 -0.000027 0.001624 0.002495 8 H -0.000105 0.000012 0.000088 0.000455 -0.000013 9 C 0.001155 -0.000241 -0.000027 0.002495 0.001624 10 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 11 C 0.001566 -0.025385 0.000223 -0.000063 -0.020446 12 H -0.000045 0.000007 0.000003 -0.000014 0.000694 13 C -0.025385 0.001566 0.000223 -0.020445 -0.000063 14 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 15 C 0.005511 0.005511 0.370048 0.265670 0.265670 16 C 0.363412 -0.045551 0.005086 0.232650 -0.040897 17 C -0.045551 0.363412 0.005086 -0.040897 0.232650 18 H 0.000721 0.000721 -0.067646 -0.050471 -0.050471 19 H 0.566950 -0.000242 -0.000316 -0.034866 0.002095 20 H -0.000242 0.566951 -0.000316 0.002095 -0.034866 21 H -0.000316 -0.000316 0.603074 -0.034081 -0.034081 22 O -0.034866 0.002095 -0.034081 8.198869 -0.046016 23 O 0.002095 -0.034866 -0.034081 -0.046016 8.198869 Mulliken charges: 1 1 C -0.278294 2 C -0.278294 3 H 0.149027 4 H 0.127345 5 H 0.149026 6 H 0.127345 7 C -0.101593 8 H 0.123298 9 C -0.101593 10 H 0.123298 11 C -0.147907 12 H 0.124724 13 C -0.147908 14 H 0.124724 15 C 0.207925 16 C 0.078410 17 C 0.078411 18 H 0.126014 19 H 0.160069 20 H 0.160069 21 H 0.152578 22 O -0.478337 23 O -0.478337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.001923 7 C 0.021705 9 C 0.021705 11 C -0.023183 13 C -0.023184 15 C 0.486518 16 C 0.238479 17 C 0.238480 22 O -0.478337 23 O -0.478337 APT charges: 1 1 C 0.094287 2 C 0.094287 3 H -0.051917 4 H -0.045913 5 H -0.051917 6 H -0.045913 7 C -0.068050 8 H 0.007986 9 C -0.068053 10 H 0.007986 11 C 0.096364 12 H -0.023347 13 C 0.096361 14 H -0.023347 15 C 0.812940 16 C 0.311544 17 C 0.311545 18 H -0.128396 19 H 0.010278 20 H 0.010278 21 H -0.052743 22 O -0.647132 23 O -0.647131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003543 2 C -0.003543 7 C -0.060064 9 C -0.060066 11 C 0.073017 13 C 0.073014 15 C 0.631801 16 C 0.321823 17 C 0.321823 22 O -0.647132 23 O -0.647131 Electronic spatial extent (au): = 1485.1503 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= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8809 YYYY= -453.5189 ZZZZ= -374.8199 XXXY= -0.0001 XXXZ= 18.8574 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0000 XXYY= -281.2182 XXZZ= -255.2238 YYZZ= -134.5004 XXYZ= 0.0000 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491477743530D+02 E-N=-2.463403312164D+03 KE= 4.958692894942D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026202 2 O -19.168145 29.026417 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696595 20 O -0.606735 1.505294 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235648 24 O -0.494693 0.988537 25 O -0.470843 1.372461 26 O -0.453094 1.129712 27 O -0.451443 1.558046 28 O -0.439882 1.455840 29 O -0.408474 1.373781 30 O -0.397518 1.222882 31 O -0.388483 1.335188 32 O -0.379531 1.738075 33 O -0.362682 1.577300 34 O -0.351210 2.030365 35 O -0.345827 1.372141 36 O -0.328501 2.080123 37 O -0.322521 1.474673 38 O -0.317248 1.376125 39 O -0.274648 1.485708 40 O -0.196482 1.364459 41 O -0.190516 1.731262 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687710 46 V 0.112676 1.183765 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168537 50 V 0.145665 1.769717 51 V 0.154505 1.476264 52 V 0.169648 1.340511 53 V 0.171651 1.165971 54 V 0.175192 1.480693 55 V 0.180017 1.673969 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212508 2.247442 59 V 0.242898 1.377323 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784396 65 V 0.375845 2.420546 66 V 0.435524 1.974860 67 V 0.470781 1.836071 68 V 0.482678 1.849504 69 V 0.487318 1.723752 70 V 0.505736 1.943599 71 V 0.530409 2.089082 72 V 0.534098 2.108788 73 V 0.546822 2.682769 74 V 0.570172 2.010600 75 V 0.573647 2.105148 76 V 0.582500 1.892900 77 V 0.582920 2.333191 78 V 0.605967 2.037510 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396478 83 V 0.691771 2.207453 84 V 0.725479 2.419981 85 V 0.738150 2.502927 86 V 0.747105 2.102212 87 V 0.763058 2.595420 88 V 0.804860 2.689971 89 V 0.813028 2.493354 90 V 0.824739 2.636235 91 V 0.835676 2.550320 92 V 0.847816 2.543840 93 V 0.849114 2.717498 94 V 0.859116 2.467531 95 V 0.866605 2.758926 96 V 0.882300 2.477144 97 V 0.888054 2.763389 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640410 101 V 0.919499 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723179 104 V 0.973370 2.502658 105 V 0.985603 2.701805 106 V 1.011355 2.626855 107 V 1.053439 2.444079 108 V 1.076119 2.863416 109 V 1.120432 2.670326 110 V 1.129674 2.448763 111 V 1.140317 2.491334 112 V 1.148109 2.912328 113 V 1.199615 2.731648 114 V 1.202988 2.409996 115 V 1.251520 2.443008 116 V 1.289973 2.614707 117 V 1.314327 3.088202 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593790 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665687 124 V 1.533139 2.751279 125 V 1.563869 2.815550 126 V 1.584148 2.784679 127 V 1.629002 2.826461 128 V 1.644027 2.794675 129 V 1.679851 2.875082 130 V 1.732425 2.883883 131 V 1.746844 2.873350 132 V 1.759801 3.108725 133 V 1.792162 3.008150 134 V 1.857996 3.081152 135 V 1.870893 3.167637 136 V 1.893815 3.375205 137 V 1.898637 3.266025 138 V 1.944174 3.272836 139 V 1.961285 3.454028 140 V 1.963134 3.439941 141 V 1.988868 3.731240 142 V 2.013164 3.677568 143 V 2.015462 3.676389 144 V 2.023242 3.500488 145 V 2.059259 3.569057 146 V 2.077818 3.498403 147 V 2.098817 3.469747 148 V 2.113565 3.535466 149 V 2.181230 3.674442 150 V 2.183723 3.631552 151 V 2.237845 3.551369 152 V 2.261895 3.625858 153 V 2.278227 3.580941 154 V 2.279629 3.533981 155 V 2.316285 3.724502 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809399 160 V 2.459893 3.794914 161 V 2.464063 3.874412 162 V 2.482329 3.840160 163 V 2.510893 4.035287 164 V 2.550408 3.953409 165 V 2.590777 4.382844 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691907 4.389540 170 V 2.701511 4.314824 171 V 2.754759 4.306828 172 V 2.767590 4.287604 173 V 2.803460 4.638542 174 V 2.888684 4.501862 175 V 2.896749 4.660083 176 V 2.943394 4.756896 177 V 3.132758 4.935423 178 V 3.137585 4.878525 179 V 4.011880 10.923885 180 V 4.124322 10.774096 181 V 4.127734 10.127352 182 V 4.223121 10.317900 183 V 4.288361 10.231836 184 V 4.360765 10.435641 185 V 4.379914 10.329781 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567487 189 V 4.870961 11.529690 Total kinetic energy from orbitals= 4.958692894942D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.474 0.000 176.000 -16.889 0.000 166.126 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 --- -520.9330 -6.3994 -4.6874 -4.6067 -0.0007 -0.0007 Low frequencies --- 0.0010 65.8838 111.1211 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840562 6.7625239 5.4540218 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 -- -520.9330 65.8734 111.1205 Red. masses -- 7.0574 3.4204 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 3 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 4 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 5 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 6 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 7 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 8 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 9 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 10 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 11 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 12 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 13 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 14 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 15 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 19 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 22 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8465 162.6227 167.6388 Red. masses -- 4.4020 2.6032 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0839 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 2 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 3 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 4 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 5 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 6 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 7 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 8 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 9 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 10 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 11 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 14 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5604 264.5683 391.1465 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 2 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 3 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 4 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 5 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 6 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 7 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 9 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 10 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 11 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5278 549.2874 582.5755 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.16 0.21 -0.14 0.03 0.01 0.00 2 6 -0.01 0.02 -0.01 0.16 0.21 0.14 -0.03 0.01 0.00 3 1 0.07 0.03 0.20 -0.17 0.13 -0.06 0.06 0.02 0.16 4 1 -0.13 0.05 -0.01 -0.25 0.16 -0.18 -0.10 0.03 -0.01 5 1 -0.07 0.03 -0.20 0.17 0.13 0.06 -0.06 0.02 -0.16 6 1 0.13 0.05 0.01 0.25 0.16 0.18 0.10 0.03 0.01 7 6 0.23 0.03 -0.08 0.07 -0.18 0.20 0.12 -0.03 -0.02 8 1 0.52 0.08 -0.21 0.04 -0.02 0.31 0.28 0.00 -0.09 9 6 -0.23 0.03 0.08 -0.07 -0.18 -0.20 -0.12 -0.03 0.02 10 1 -0.52 0.08 0.21 -0.04 -0.02 -0.31 -0.28 0.00 0.09 11 6 0.09 -0.02 -0.05 -0.08 -0.06 -0.16 0.07 -0.03 -0.04 12 1 -0.04 0.00 0.02 0.09 -0.07 0.09 0.04 -0.03 0.02 13 6 -0.09 -0.02 0.05 0.08 -0.06 0.16 -0.07 -0.03 0.04 14 1 0.04 0.00 -0.02 -0.09 -0.07 -0.09 -0.04 -0.03 -0.02 15 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 -0.10 0.01 0.02 -0.02 -0.20 0.01 0.22 17 6 -0.12 -0.01 0.10 -0.01 0.02 0.02 0.20 0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 19 1 0.05 -0.05 -0.03 0.01 0.04 -0.03 -0.36 -0.05 0.34 20 1 -0.05 -0.05 0.03 -0.01 0.04 0.03 0.36 -0.05 -0.34 21 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 22 8 -0.03 -0.01 0.05 -0.02 0.01 0.01 0.04 0.01 -0.09 23 8 0.03 -0.01 -0.05 0.02 0.01 -0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3792 700.9938 744.6214 Red. masses -- 5.4916 1.1696 6.5794 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4052 19.8460 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 2 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 3 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 4 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 5 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 6 1 -0.08 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 7 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 8 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 9 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 10 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 11 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 13 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 14 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 20 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1985 817.5861 818.3786 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4359 0.9429 26.6217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 2 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 3 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 4 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 5 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 6 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 7 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 8 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 9 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 10 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 11 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 13 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 14 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5993 849.3886 866.8323 Red. masses -- 1.9909 1.6200 3.8475 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 2 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 3 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 4 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 5 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 6 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 7 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 8 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 9 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 10 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 11 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 14 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8625 961.4580 961.7345 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1785 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 2 6 -0.10 0.04 -0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 3 1 0.16 0.21 0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 4 1 0.21 0.25 0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 5 1 -0.16 0.21 -0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 6 1 -0.21 0.25 -0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 7 6 0.02 0.04 0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 8 1 -0.10 0.23 0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 9 6 -0.02 0.04 -0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 10 1 0.10 0.23 -0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 11 6 -0.08 -0.13 -0.03 -0.08 0.00 0.01 0.02 0.10 0.00 12 1 -0.26 -0.11 -0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 13 6 0.08 -0.13 0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 14 1 0.26 -0.11 0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 15 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 17 6 -0.02 0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 18 1 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 19 1 -0.05 -0.03 0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 20 1 0.05 -0.03 -0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 21 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1233 1008.1360 1016.8909 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0249 6.3566 2.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 2 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 3 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 4 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 5 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 6 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 7 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 8 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 9 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 10 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 11 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 12 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 13 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 14 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9486 1051.8557 1072.3421 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6112 5.3944 82.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 2 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 3 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 4 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 5 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 6 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 7 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 8 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 9 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 10 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 11 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 12 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 13 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 14 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 15 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 16 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 17 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 18 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 19 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 20 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 23 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2124 1111.3749 1163.9654 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4123 4.7889 9.4446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 3 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 4 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 5 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 6 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 7 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 8 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 9 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 10 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 11 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 12 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 13 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 14 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 15 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6600 1191.3274 1198.8551 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2575 0.0072 235.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 4 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 5 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 6 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 7 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 8 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 9 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 10 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 11 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 12 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 13 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 14 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 19 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 20 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 21 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5755 1233.9266 1290.5958 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8122 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 2 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 3 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 4 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 5 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 6 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 11 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 13 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 20 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0121 1324.0193 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8581 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 2 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 3 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 4 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 5 1 -0.02 0.06 -0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 6 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 7 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 8 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 9 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 10 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 12 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 14 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1414 1459.6408 1461.2542 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7882 5.4394 58.7513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 2 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 3 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 4 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 5 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 6 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 7 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 8 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 9 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 10 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 11 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 12 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 13 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 14 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5664 1518.1601 1539.0058 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7019 0.8049 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 2 6 0.01 0.03 0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 3 1 0.06 0.07 0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 4 1 0.11 0.10 0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 5 1 0.06 -0.07 0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 6 1 0.11 -0.10 0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 7 6 0.02 -0.12 0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 8 1 0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 9 6 0.02 0.12 0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 10 1 0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 11 6 -0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 12 1 0.22 -0.01 0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 14 1 0.22 0.01 0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 19 1 0.04 -0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 20 1 0.04 0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9745 1573.4682 1613.1452 Red. masses -- 2.6949 1.2344 3.8025 Frc consts -- 3.9086 1.8006 5.8299 IR Inten -- 18.6358 1.2004 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 2 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 3 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 4 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 5 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 6 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 7 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 8 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 9 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 10 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 11 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 12 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 13 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 14 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 19 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 20 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 21 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7183 3016.5006 3032.3284 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6986 36.2152 76.5057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 2 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 3 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 4 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 5 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 6 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 0.00 0.00 0.00 0.00 0.02 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4182 3058.2842 3111.4753 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7201 54.7741 40.9691 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 3 1 -0.36 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 4 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 5 1 0.36 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 6 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3533 3163.3309 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0056 2.4063 29.6853 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 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 5 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 7 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 8 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 9 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 10 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 11 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 12 1 0.08 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 13 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 14 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6374 3240.2302 3259.6124 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3587 8.2291 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.885871806.420451945.92929 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38775 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.88 189.70 233.98 241.19 (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 2100.09 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 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 0.133061D-72 -72.875949 -167.803074 Total V=0 0.126410D+17 16.101781 37.075721 Vib (Bot) 0.279797D-86 -86.553157 -199.296009 Vib (Bot) 1 0.313260D+01 0.495905 1.141864 Vib (Bot) 2 0.184271D+01 0.265457 0.611237 Vib (Bot) 3 0.154551D+01 0.189072 0.435355 Vib (Bot) 4 0.124215D+01 0.094173 0.216842 Vib (Bot) 5 0.120306D+01 0.080289 0.184872 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167283 Vib (Bot) 7 0.732485D+00 -0.135201 -0.311313 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303864D+00 -0.517320 -1.191174 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) 0.265811D+03 2.424573 5.582786 Vib (V=0) 1 0.367225D+01 0.564933 1.300805 Vib (V=0) 2 0.240934D+01 0.381898 0.879353 Vib (V=0) 3 0.212438D+01 0.327232 0.753480 Vib (V=0) 4 0.183900D+01 0.264583 0.609224 Vib (V=0) 5 0.180283D+01 0.255955 0.589357 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 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 0.645102D+06 5.809629 13.377164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000357 0.000000070 -0.000001073 2 6 0.000000407 0.000000086 -0.000001034 3 1 0.000000220 -0.000000020 -0.000001625 4 1 0.000000910 -0.000000032 -0.000000925 5 1 0.000000209 -0.000000009 -0.000001592 6 1 0.000000938 -0.000000005 -0.000000919 7 6 -0.000000882 -0.000000014 -0.000000121 8 1 -0.000001303 -0.000000013 -0.000000048 9 6 -0.000000907 0.000000033 -0.000000581 10 1 -0.000001350 0.000000000 -0.000000054 11 6 -0.000000196 -0.000000019 -0.000000327 12 1 -0.000000166 -0.000000042 -0.000000408 13 6 -0.000000179 -0.000000009 -0.000000627 14 1 -0.000000175 -0.000000039 -0.000000397 15 6 -0.000000126 0.000000059 0.000001642 16 6 0.000000364 0.000000080 0.000000575 17 6 0.000000539 -0.000000011 0.000000542 18 1 0.000000195 -0.000000003 0.000002128 19 1 0.000000934 -0.000000032 0.000000407 20 1 0.000000944 -0.000000034 0.000000426 21 1 -0.000000744 -0.000000001 0.000001793 22 8 0.000000015 -0.000000047 0.000001093 23 8 -0.000000006 -0.000000001 0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002128 RMS 0.000000705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000134 RMS 0.000000022 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 0.17379 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 --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R16 R18 D83 D81 D96 1 0.54416 0.54416 0.15998 -0.15998 -0.14212 D90 D46 D43 D13 D25 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 78.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000219 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 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R9 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R10 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R11 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 A1 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A2 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A3 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A4 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A5 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A6 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A7 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A10 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A11 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A12 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A13 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A14 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A15 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A16 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A17 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A18 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A19 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A22 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A23 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A24 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A25 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A26 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A27 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A28 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A30 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A31 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A32 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A33 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A41 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A46 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A47 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A48 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A49 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A50 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A51 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A52 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01855 D3 -2.09731 0.00000 0.00000 -0.00001 -0.00001 -2.09732 D4 -2.01854 0.00000 0.00000 -0.00001 -0.00001 -2.01855 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 2.16732 0.00000 0.00000 0.00000 0.00000 2.16732 D7 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09732 D8 -2.16731 0.00000 0.00000 -0.00001 -0.00001 -2.16732 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.57371 0.00000 0.00000 0.00000 0.00000 -1.57371 D11 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 D12 0.61980 0.00000 0.00000 0.00000 0.00000 0.61980 D13 -0.55048 0.00000 0.00000 0.00000 0.00000 -0.55048 D14 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D15 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D16 1.55808 0.00000 0.00000 0.00000 0.00000 1.55809 D17 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D18 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D19 -2.72543 0.00000 0.00000 0.00000 0.00000 -2.72543 D20 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D21 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D22 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D23 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D24 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D25 0.55047 0.00000 0.00000 0.00000 0.00000 0.55048 D26 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D27 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D28 -1.55809 0.00000 0.00000 0.00000 0.00000 -1.55809 D29 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D30 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D31 2.72542 0.00000 0.00000 0.00000 0.00000 2.72543 D32 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D33 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D34 0.34149 0.00000 0.00000 0.00000 0.00000 0.34149 D35 -0.34150 0.00000 0.00000 0.00000 0.00000 -0.34149 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D38 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D41 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D42 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D43 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D44 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D45 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D46 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D47 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D48 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D49 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D50 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D51 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D52 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D53 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D54 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D55 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D56 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D57 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D58 3.11065 0.00000 0.00000 0.00000 0.00000 3.11066 D59 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D60 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D61 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D62 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D63 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D64 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D65 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D66 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D67 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D68 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D69 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D70 -1.78324 0.00000 0.00000 -0.00001 -0.00001 -1.78325 D71 2.37604 0.00000 0.00000 -0.00001 -0.00001 2.37603 D72 0.30144 0.00000 0.00000 -0.00001 -0.00001 0.30144 D73 1.78324 0.00000 0.00000 0.00000 0.00000 1.78325 D74 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37603 D75 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D78 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D79 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D82 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D83 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.64757 0.00000 0.00000 0.00000 0.00000 0.64757 D86 -1.28041 0.00000 0.00000 0.00000 0.00000 -1.28041 D87 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D88 -2.16066 0.00000 0.00000 0.00000 0.00000 -2.16065 D89 -0.18717 0.00000 0.00000 0.00000 0.00000 -0.18717 D90 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D91 -0.64757 0.00000 0.00000 0.00000 0.00000 -0.64757 D92 1.28041 0.00000 0.00000 0.00000 0.00000 1.28041 D93 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D94 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D95 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D96 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-8.205421D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0987 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R8 R(4,20) 2.34 -DE/DX = 0.0 ! ! R9 R(6,19) 2.34 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R11 R(7,9) 1.4114 -DE/DX = 0.0 ! ! R12 R(7,13) 1.3828 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0871 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3828 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,17) 2.301 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0889 -DE/DX = 0.0 ! ! R18 R(13,16) 2.301 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.9628 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.8254 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.3238 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.0581 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.1648 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.1841 -DE/DX = 0.0 ! ! A8 A(1,2,6) 110.9628 -DE/DX = 0.0 ! ! A9 A(1,2,13) 112.8254 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.3238 -DE/DX = 0.0 ! ! A11 A(5,2,13) 108.0582 -DE/DX = 0.0 ! ! A12 A(6,2,13) 110.1648 -DE/DX = 0.0 ! ! A13 A(1,4,20) 101.5921 -DE/DX = 0.0 ! ! A14 A(2,6,19) 101.5923 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7621 -DE/DX = 0.0 ! ! A16 A(8,7,13) 120.1309 -DE/DX = 0.0 ! ! A17 A(9,7,13) 118.5412 -DE/DX = 0.0 ! ! A18 A(7,9,10) 119.7621 -DE/DX = 0.0 ! ! A19 A(7,9,11) 118.5411 -DE/DX = 0.0 ! ! A20 A(10,9,11) 120.131 -DE/DX = 0.0 ! ! A21 A(1,11,9) 120.6689 -DE/DX = 0.0 ! ! A22 A(1,11,12) 115.9486 -DE/DX = 0.0 ! ! A23 A(1,11,17) 94.1906 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0005 -DE/DX = 0.0 ! ! A25 A(9,11,17) 97.3164 -DE/DX = 0.0 ! ! A26 A(12,11,17) 99.4804 -DE/DX = 0.0 ! ! A27 A(2,13,7) 120.669 -DE/DX = 0.0 ! ! A28 A(2,13,14) 115.9486 -DE/DX = 0.0 ! ! A29 A(2,13,16) 94.1905 -DE/DX = 0.0 ! ! A30 A(7,13,14) 119.0005 -DE/DX = 0.0 ! ! A31 A(7,13,16) 97.3163 -DE/DX = 0.0 ! ! A32 A(14,13,16) 99.4805 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5835 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8904 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8904 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.5611 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.5611 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2923 -DE/DX = 0.0 ! ! A39 A(13,16,17) 107.0503 -DE/DX = 0.0 ! ! A40 A(13,16,19) 88.5821 -DE/DX = 0.0 ! ! A41 A(13,16,22) 102.2634 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2475 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9511 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4618 -DE/DX = 0.0 ! ! A45 A(11,17,16) 107.0505 -DE/DX = 0.0 ! ! A46 A(11,17,20) 88.5823 -DE/DX = 0.0 ! ! A47 A(11,17,23) 102.2634 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2474 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9511 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4617 -DE/DX = 0.0 ! ! A51 A(6,19,16) 104.0152 -DE/DX = 0.0 ! ! A52 A(4,20,17) 104.0152 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8374 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8375 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.6547 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -120.1672 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.6541 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 124.1784 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 120.1678 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -124.1778 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) 0.0003 -DE/DX = 0.0 ! ! D10 D(2,1,4,20) -90.1669 -DE/DX = 0.0 ! ! D11 D(3,1,4,20) 151.8087 -DE/DX = 0.0 ! ! D12 D(11,1,4,20) 35.5118 -DE/DX = 0.0 ! ! D13 D(2,1,11,9) -31.5402 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) 172.1932 -DE/DX = 0.0 ! ! D15 D(2,1,11,17) 69.5239 -DE/DX = 0.0 ! ! D16 D(3,1,11,9) 89.2717 -DE/DX = 0.0 ! ! D17 D(3,1,11,12) -66.995 -DE/DX = 0.0 ! ! D18 D(3,1,11,17) -169.6643 -DE/DX = 0.0 ! ! D19 D(4,1,11,9) -156.1556 -DE/DX = 0.0 ! ! D20 D(4,1,11,12) 47.5778 -DE/DX = 0.0 ! ! D21 D(4,1,11,17) -55.0915 -DE/DX = 0.0 ! ! D22 D(1,2,6,19) 90.1669 -DE/DX = 0.0 ! ! D23 D(5,2,6,19) -151.8086 -DE/DX = 0.0 ! ! D24 D(13,2,6,19) -35.5117 -DE/DX = 0.0 ! ! D25 D(1,2,13,7) 31.5397 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) -172.1934 -DE/DX = 0.0 ! ! D27 D(1,2,13,16) -69.5241 -DE/DX = 0.0 ! ! D28 D(5,2,13,7) -89.2721 -DE/DX = 0.0 ! ! D29 D(5,2,13,14) 66.9948 -DE/DX = 0.0 ! ! D30 D(5,2,13,16) 169.6641 -DE/DX = 0.0 ! ! D31 D(6,2,13,7) 156.1551 -DE/DX = 0.0 ! ! D32 D(6,2,13,14) -47.578 -DE/DX = 0.0 ! ! D33 D(6,2,13,16) 55.0913 -DE/DX = 0.0 ! ! D34 D(1,4,20,17) 19.5659 -DE/DX = 0.0 ! ! D35 D(2,6,19,16) -19.5663 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D37 D(8,7,9,11) 165.7558 -DE/DX = 0.0 ! ! D38 D(13,7,9,10) -165.7558 -DE/DX = 0.0 ! ! D39 D(13,7,9,11) 0.0 -DE/DX = 0.0 ! ! D40 D(8,7,13,2) 161.0117 -DE/DX = 0.0 ! ! D41 D(8,7,13,14) 5.4545 -DE/DX = 0.0 ! ! D42 D(8,7,13,16) -99.6774 -DE/DX = 0.0 ! ! D43 D(9,7,13,2) -33.2865 -DE/DX = 0.0 ! ! D44 D(9,7,13,14) 171.1563 -DE/DX = 0.0 ! ! D45 D(9,7,13,16) 66.0244 -DE/DX = 0.0 ! ! D46 D(7,9,11,1) 33.2867 -DE/DX = 0.0 ! ! D47 D(7,9,11,12) -171.1564 -DE/DX = 0.0 ! ! D48 D(7,9,11,17) -66.0245 -DE/DX = 0.0 ! ! D49 D(10,9,11,1) -161.0116 -DE/DX = 0.0 ! ! D50 D(10,9,11,12) -5.4547 -DE/DX = 0.0 ! ! D51 D(10,9,11,17) 99.6772 -DE/DX = 0.0 ! ! D52 D(1,11,17,16) -64.5758 -DE/DX = 0.0 ! ! D53 D(1,11,17,20) 64.1569 -DE/DX = 0.0 ! ! D54 D(1,11,17,23) -179.0503 -DE/DX = 0.0 ! ! D55 D(9,11,17,16) 57.0957 -DE/DX = 0.0 ! ! D56 D(9,11,17,20) -174.1716 -DE/DX = 0.0 ! ! D57 D(9,11,17,23) -57.3788 -DE/DX = 0.0 ! ! D58 D(12,11,17,16) 178.2274 -DE/DX = 0.0 ! ! D59 D(12,11,17,20) -53.0399 -DE/DX = 0.0 ! ! D60 D(12,11,17,23) 63.7529 -DE/DX = 0.0 ! ! D61 D(2,13,16,17) 64.5757 -DE/DX = 0.0 ! ! D62 D(2,13,16,19) -64.157 -DE/DX = 0.0 ! ! D63 D(2,13,16,22) 179.0502 -DE/DX = 0.0 ! ! D64 D(7,13,16,17) -57.0959 -DE/DX = 0.0 ! ! D65 D(7,13,16,19) 174.1714 -DE/DX = 0.0 ! ! D66 D(7,13,16,22) 57.3786 -DE/DX = 0.0 ! ! D67 D(14,13,16,17) -178.2275 -DE/DX = 0.0 ! ! D68 D(14,13,16,19) 53.0398 -DE/DX = 0.0 ! ! D69 D(14,13,16,22) -63.753 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -102.1723 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 136.1371 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) 17.2715 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 102.1724 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -136.137 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) -17.2714 -DE/DX = 0.0 ! ! D76 D(13,16,17,11) 0.0001 -DE/DX = 0.0 ! ! D77 D(13,16,17,20) -101.5768 -DE/DX = 0.0 ! ! D78 D(13,16,17,23) 109.89 -DE/DX = 0.0 ! ! D79 D(19,16,17,11) 101.5768 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) -0.0002 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) -148.5333 -DE/DX = 0.0 ! ! D82 D(22,16,17,11) -109.8898 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) 148.5333 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0001 -DE/DX = 0.0 ! ! D85 D(13,16,19,6) 37.1032 -DE/DX = 0.0 ! ! D86 D(17,16,19,6) -73.3618 -DE/DX = 0.0 ! ! D87 D(22,16,19,6) 140.107 -DE/DX = 0.0 ! ! D88 D(13,16,22,15) -123.7965 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) -10.7241 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) 141.6202 -DE/DX = 0.0 ! ! D91 D(11,17,20,4) -37.1031 -DE/DX = 0.0 ! ! D92 D(16,17,20,4) 73.3623 -DE/DX = 0.0 ! ! D93 D(23,17,20,4) -140.1069 -DE/DX = 0.0 ! ! D94 D(11,17,23,15) 123.7964 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) 10.7239 -DE/DX = 0.0 ! ! 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CAPP Job cpu time: 0 days 0 hours 14 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 15:50:59 2017.