Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8672. 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-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-TS-BERN Y-popgfullprint.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 -1.10291 -1.36641 0.28693 C -0.81366 -0.70579 1.46674 C -0.8135 0.70565 1.46678 C -1.10275 1.36639 0.28704 H -0.96415 -2.44537 0.23832 H -0.3704 -1.24548 2.2998 H -0.37011 1.2452 2.29987 H -0.96379 2.44532 0.23844 C -2.08268 -0.77874 -0.70747 H -3.08775 -1.13994 -0.44946 H -1.88249 -1.17146 -1.71346 C -2.08281 0.77892 -0.70717 H -3.08782 1.13983 -0.44853 H -1.88317 1.17206 -1.7131 C 2.58736 0.00001 0.20772 C 0.75577 0.69165 -0.89 C 0.7558 -0.69173 -0.88999 H 2.8552 0.00006 1.26799 H 0.45039 1.3462 -1.69482 H 0.45063 -1.34628 -1.69489 H 3.49478 -0.00004 -0.42201 O 1.79715 -1.14405 -0.08315 O 1.79722 1.14407 -0.08331 Add virtual bond connecting atoms C16 and C4 Dist= 4.35D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H11 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.301 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.3397 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1045 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(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.0003 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.6712 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.3162 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.9483 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 99.483 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 94.184 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5422 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.1304 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.7609 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5412 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.762 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.1316 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.0019 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.6667 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 97.3165 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.9498 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4765 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 94.1932 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.0602 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.1636 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8254 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.323 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.185 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9619 calculate D2E/DX2 analytically ! ! A25 A(9,11,20) 101.6069 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.8262 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 108.0562 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 110.1659 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1838 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.9627 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3241 calculate D2E/DX2 analytically ! ! A32 A(12,14,19) 101.58 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5821 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.5605 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.5622 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8909 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8896 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2936 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.0525 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.5746 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 102.2637 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2497 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.953 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4605 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 107.0487 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 88.5833 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 102.2642 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2481 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9517 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 116.4604 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 104.0267 calculate D2E/DX2 analytically ! ! A52 A(11,20,17) 104.0091 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8406 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 105.8403 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 171.1543 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 5.4563 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -33.2841 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 161.0179 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 66.0196 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) -99.6784 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -89.2931 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 156.1345 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 31.5212 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 66.978 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -47.5944 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) -172.2076 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 169.6467 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 55.0744 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -69.5389 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -57.0998 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 174.1668 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 57.3751 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -178.2319 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 53.0348 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -63.7569 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) 64.5727 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) -64.1607 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 179.0476 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0072 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -165.7514 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 165.7593 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0007 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -171.1561 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) 33.2854 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) -66.0284 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -5.4517 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) -161.0101 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) 99.6761 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) -31.5551 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 89.2555 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -156.1718 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 172.1767 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -67.0127 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 47.56 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) 69.5102 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) -169.6791 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) -55.1065 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) 57.0905 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) -174.1768 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -57.387 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 178.2227 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -53.0446 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 63.7452 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) -64.5793 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) 64.1534 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -179.0568 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,20) -35.5004 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,20) -151.7987 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,20) 90.1767 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0231 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -120.1422 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 124.2032 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) 120.1938 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0285 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -115.6261 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) -124.1527 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 115.6819 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0273 calculate D2E/DX2 analytically ! ! D65 D(9,11,20,17) -19.5839 calculate D2E/DX2 analytically ! ! D66 D(4,12,14,19) 35.5227 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,19) -90.1577 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,19) 151.818 calculate D2E/DX2 analytically ! ! D69 D(12,14,19,16) 19.5548 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,17) 136.1146 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,17) -102.1966 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,17) 17.2473 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -136.1087 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,16) 102.2022 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,16) -17.2425 calculate D2E/DX2 analytically ! ! D76 D(4,16,17,1) 0.006 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,20) 101.5832 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,22) -109.8843 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,1) -101.5635 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) 0.0137 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,22) 148.5462 calculate D2E/DX2 analytically ! ! D82 D(23,16,17,1) 109.8981 calculate D2E/DX2 analytically ! ! D83 D(23,16,17,20) -148.5247 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,22) 0.0078 calculate D2E/DX2 analytically ! ! D85 D(4,16,19,14) -37.0989 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,14) 73.3636 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,14) -140.0991 calculate D2E/DX2 analytically ! ! D88 D(4,16,23,15) 123.7773 calculate D2E/DX2 analytically ! ! D89 D(17,16,23,15) 10.7017 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,15) -141.6481 calculate D2E/DX2 analytically ! ! D91 D(1,17,20,11) 37.1113 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,11) -73.3528 calculate D2E/DX2 analytically ! ! D93 D(22,17,20,11) 140.1165 calculate D2E/DX2 analytically ! ! D94 D(1,17,22,15) -123.7851 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) -10.7139 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) 141.6302 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 -1.102910 -1.366412 0.286928 2 6 0 -0.813663 -0.705794 1.466735 3 6 0 -0.813500 0.705652 1.466781 4 6 0 -1.102745 1.366394 0.287042 5 1 0 -0.964153 -2.445367 0.238315 6 1 0 -0.370398 -1.245478 2.299800 7 1 0 -0.370105 1.245198 2.299866 8 1 0 -0.963787 2.445324 0.238444 9 6 0 -2.082676 -0.778743 -0.707465 10 1 0 -3.087747 -1.139938 -0.449464 11 1 0 -1.882494 -1.171457 -1.713455 12 6 0 -2.082806 0.778919 -0.707170 13 1 0 -3.087817 1.139827 -0.448531 14 1 0 -1.883171 1.172061 -1.713098 15 6 0 2.587357 0.000012 0.207717 16 6 0 0.755766 0.691654 -0.889995 17 6 0 0.755797 -0.691726 -0.889987 18 1 0 2.855198 0.000057 1.267985 19 1 0 0.450387 1.346202 -1.694815 20 1 0 0.450632 -1.346275 -1.694892 21 1 0 3.494784 -0.000039 -0.422007 22 8 0 1.797154 -1.144053 -0.083153 23 8 0 1.797216 1.144070 -0.083305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382760 0.000000 3 C 2.401928 1.411446 0.000000 4 C 2.732806 2.401917 1.382761 0.000000 5 H 1.088926 2.134895 3.385372 3.814591 0.000000 6 H 2.145426 1.087079 2.167295 3.377781 2.458048 7 H 3.377785 2.167307 1.087078 2.145439 4.268859 8 H 3.814582 3.385377 2.134914 1.088927 4.890691 9 C 1.514633 2.518504 2.922598 2.559477 2.218835 10 H 2.129118 3.005288 3.500057 3.280911 2.585892 11 H 2.155758 3.387160 3.844501 3.324257 2.505115 12 C 2.559467 2.922492 2.518446 1.514630 3.541376 13 H 3.280547 3.499477 3.004904 2.129063 4.223189 14 H 3.324569 3.844675 3.387235 2.155781 4.211697 15 C 3.935919 3.694621 3.694455 3.935752 4.312080 16 C 3.012550 3.157554 2.831463 2.301033 3.751281 17 C 2.301113 2.831526 3.157485 3.012546 2.703063 18 H 4.300736 3.741426 3.741220 4.300516 4.650566 19 H 3.701123 3.975413 3.464593 2.518012 4.484853 20 H 2.518235 3.464757 3.975501 3.701299 2.635699 21 H 4.848541 4.756906 4.756767 4.848419 5.128135 22 O 2.932026 3.067668 3.555168 3.853414 3.069459 23 O 3.853612 3.555462 3.067705 2.931955 4.540116 6 7 8 9 10 6 H 0.000000 7 H 2.490676 0.000000 8 H 4.268878 2.458093 0.000000 9 C 3.491902 4.009149 3.541365 0.000000 10 H 3.866985 4.542386 4.223568 1.098724 0.000000 11 H 4.289304 4.922833 4.211299 1.098323 1.746797 12 C 4.009039 3.491851 2.218850 1.557662 2.181360 13 H 4.541736 3.866620 2.586070 2.181345 2.279765 14 H 4.923040 4.289359 2.504991 2.203800 2.897087 15 C 3.830975 3.830686 4.311742 4.822160 5.825648 16 C 3.898143 3.427712 2.702887 3.201896 4.280349 17 C 3.427783 3.898011 3.751188 2.845666 3.894584 18 H 3.608389 3.608010 4.650154 5.375084 6.290295 19 H 4.831919 4.079324 2.635422 3.450603 4.500020 20 H 4.079438 4.831918 4.484929 2.777545 3.756833 21 H 4.888659 4.888412 5.127851 5.638788 6.680557 22 O 3.222892 4.010525 4.539807 3.946682 4.898618 23 O 4.010945 3.222889 3.069189 4.374968 5.404963 11 12 13 14 15 11 H 0.000000 12 C 2.203792 0.000000 13 H 2.897390 1.098725 0.000000 14 H 2.343518 1.098320 1.746809 0.000000 15 C 5.004279 4.822254 5.825585 5.004883 0.000000 16 C 3.333119 2.845792 3.894725 2.805758 2.244564 17 C 2.805142 3.202169 4.280518 3.333971 2.244564 18 H 5.719017 5.375104 6.290066 5.719492 1.093575 19 H 3.432388 2.777466 3.756954 2.340118 3.162040 20 H 2.339740 3.451138 4.500527 3.433509 3.161962 21 H 5.652891 5.638936 6.680616 5.653595 1.104525 22 O 4.024729 4.375078 5.404864 4.643910 1.420532 23 O 4.643201 3.946785 4.898669 4.025203 1.420523 16 17 18 19 20 16 C 0.000000 17 C 1.383380 0.000000 18 H 3.089142 3.089157 0.000000 19 H 1.081399 2.212278 4.046407 0.000000 20 H 2.212266 1.081403 4.046380 2.692477 0.000000 21 H 2.863507 2.863474 1.806971 3.563812 3.563629 22 O 2.259492 1.392841 2.062527 3.257699 2.109909 23 O 1.392856 2.259521 2.062541 2.109922 3.257655 21 22 23 21 H 0.000000 22 O 2.074979 0.000000 23 O 2.074956 2.288123 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 1.102910 1.366412 0.286928 2 6 0 0.813663 0.705794 1.466735 3 6 0 0.813500 -0.705652 1.466781 4 6 0 1.102745 -1.366394 0.287042 5 1 0 0.964153 2.445367 0.238315 6 1 0 0.370398 1.245478 2.299800 7 1 0 0.370105 -1.245198 2.299866 8 1 0 0.963787 -2.445324 0.238444 9 6 0 2.082676 0.778743 -0.707465 10 1 0 3.087747 1.139938 -0.449464 11 1 0 1.882494 1.171457 -1.713455 12 6 0 2.082806 -0.778919 -0.707170 13 1 0 3.087817 -1.139827 -0.448531 14 1 0 1.883171 -1.172061 -1.713098 15 6 0 -2.587357 -0.000012 0.207717 16 6 0 -0.755766 -0.691654 -0.889995 17 6 0 -0.755797 0.691726 -0.889987 18 1 0 -2.855198 -0.000057 1.267985 19 1 0 -0.450387 -1.346202 -1.694815 20 1 0 -0.450632 1.346275 -1.694892 21 1 0 -3.494784 0.000039 -0.422007 22 8 0 -1.797154 1.144053 -0.083153 23 8 0 -1.797216 -1.144070 -0.083305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533830 0.9990799 0.9274561 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084197914888 2.582144279506 0.542215339857 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 2.084197914888 2.582144279506 0.542215339857 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 2.084197914888 2.582144279506 0.542215339857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084197914888 2.582144279506 0.542215339857 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537600368657 1.333757151047 2.771727459518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537600368657 1.333757151047 2.771727459518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537600368657 1.333757151047 2.771727459518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537600368657 1.333757151047 2.771727459518 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.537292489711 -1.333489240327 2.771814386920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.537292489711 -1.333489240327 2.771814386920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.537292489711 -1.333489240327 2.771814386920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.537292489711 -1.333489240327 2.771814386920 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083886393558 -2.582110634818 0.542430768636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.083886393558 -2.582110634818 0.542430768636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.083886393558 -2.582110634818 0.542430768636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083886393558 -2.582110634818 0.542430768636 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.821985073944 4.621073724820 0.450350083359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.821985073944 4.621073724820 0.450350083359 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699950858381 2.353612063366 4.345992160410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.699950858381 2.353612063366 4.345992160410 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.699397426988 -2.353083462416 4.346116882335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.699397426988 -2.353083462416 4.346116882335 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821293941505 -4.620992865787 0.450593858030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821293941505 -4.620992865787 0.450593858030 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935687390162 1.471610914353 -1.336915098602 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 26 SP 3 bf 70 - 73 3.935687390162 1.471610914353 -1.336915098602 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 27 SP 1 bf 74 - 77 3.935687390162 1.471610914353 -1.336915098602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935687390162 1.471610914353 -1.336915098602 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.834996286799 2.154170649179 -0.849363866591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 5.834996286799 2.154170649179 -0.849363866591 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.557398192691 2.213732802137 -3.237960691024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.557398192691 2.213732802137 -3.237960691024 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935933216139 -1.471943673237 -1.336357629393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935933216139 -1.471943673237 -1.336357629393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935933216139 -1.471943673237 -1.336357629393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935933216139 -1.471943673237 -1.336357629393 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835128804115 -2.153960848152 -0.847600752109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835128804115 -2.153960848152 -0.847600752109 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558677780382 -2.214874405280 -3.237286058794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558677780382 -2.214874405280 -3.237286058794 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889395930594 -0.000023244698 0.392528243145 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 -4.889395930594 -0.000023244698 0.392528243145 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 -4.889395930594 -0.000023244698 0.392528243145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889395930594 -0.000023244698 0.392528243145 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428190481390 -1.307037016703 -1.681846809638 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 -1.428190481390 -1.307037016703 -1.681846809638 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 -1.428190481390 -1.307037016703 -1.681846809638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428190481390 -1.307037016703 -1.681846809638 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428249206402 1.307172321005 -1.681831691828 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 -1.428249206402 1.307172321005 -1.681831691828 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 -1.428249206402 1.307172321005 -1.681831691828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428249206402 1.307172321005 -1.681831691828 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.395542067748 -0.000108310158 2.396144390607 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 -5.395542067748 -0.000108310158 2.396144390607 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851107736758 -2.543953445854 -3.202736195907 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 -0.851107736758 -2.543953445854 -3.202736195907 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851570998958 2.544090703215 -3.202881704819 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 -0.851570998958 2.544090703215 -3.202881704819 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.604184446186 0.000073037205 -0.797477656161 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 -6.604184446186 0.000073037205 -0.797477656161 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396128789887 2.161946365492 -0.157136397128 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 -3.396128789887 2.161946365492 -0.157136397128 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 -3.396128789887 2.161946365492 -0.157136397128 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396128789887 2.161946365492 -0.157136397128 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396245715554 -2.161979462871 -0.157423635500 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 -3.396245715554 -2.161979462871 -0.157423635500 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 -3.396245715554 -2.161979462871 -0.157423635500 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396245715554 -2.161979462871 -0.157423635500 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 649.1477785312 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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.57D-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= 1.90D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-07 5.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.24D-10 1.85D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-13 6.40D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.69D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -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 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13383 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31744 0.32868 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47077 0.48269 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57364 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72547 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89109 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05344 1.07608 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19963 1.20298 1.25151 1.28999 Alpha virt. eigenvalues -- 1.31435 1.32932 1.39993 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56380 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64400 1.67989 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79213 1.85800 1.87092 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01312 2.01545 2.02324 2.05923 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18378 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27816 2.27960 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41460 2.44861 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55045 2.59078 2.63367 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76764 2.80346 2.88869 2.89672 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13760 4.01193 4.12430 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 2 2S 0.00009 -0.00010 0.00008 -0.00039 -0.00094 3 2PX 0.00002 -0.00004 -0.00004 0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 5 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00078 0.00068 -0.00054 0.00141 0.00418 7 3PX -0.00002 0.00015 0.00018 -0.00077 -0.00117 8 3PY 0.00034 -0.00026 0.00038 -0.00027 -0.00134 9 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 10 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 16 2 C 1S -0.00002 0.00001 -0.00001 -0.00015 -0.00014 17 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00033 18 2PX 0.00005 -0.00005 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 21 3S 0.00094 -0.00024 0.00056 0.00021 0.00042 22 3PX -0.00009 0.00004 -0.00004 -0.00015 -0.00041 23 3PY -0.00028 0.00007 0.00012 -0.00017 -0.00110 24 3PZ -0.00030 0.00014 -0.00013 -0.00011 0.00054 25 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 26 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 31 3 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 32 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 33 2PX -0.00006 -0.00004 0.00004 0.00009 -0.00005 34 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 35 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 36 3S -0.00097 0.00005 0.00056 0.00021 -0.00042 37 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 38 3PY -0.00029 0.00001 -0.00012 0.00018 -0.00110 39 3PZ 0.00033 0.00004 -0.00013 -0.00010 -0.00054 40 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 41 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 42 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 43 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 44 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 45 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 46 4 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 47 2S -0.00011 -0.00007 0.00008 -0.00040 0.00093 48 2PX -0.00003 -0.00004 -0.00004 0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 50 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 51 3S 0.00095 0.00042 -0.00054 0.00145 -0.00417 52 3PX 0.00006 0.00013 0.00018 -0.00078 0.00116 53 3PY 0.00040 0.00015 -0.00038 0.00028 -0.00133 54 3PZ -0.00019 -0.00026 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00009 -0.00009 60 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 61 5 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 62 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 63 6 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 64 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 65 7 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 66 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 71 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 72 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 73 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00075 -0.00060 0.00003 0.00021 -0.00052 75 3PX -0.00039 0.00026 -0.00022 -0.00031 -0.00031 76 3PY -0.00016 -0.00005 -0.00017 0.00003 0.00019 77 3PZ 0.00011 -0.00013 0.00006 -0.00028 -0.00052 78 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 79 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 80 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 85 2S 0.00009 -0.00003 0.00011 0.00031 0.00036 86 11 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 87 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 90 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 91 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 93 3S -0.00089 -0.00036 0.00003 0.00020 0.00052 94 3PX 0.00045 0.00013 -0.00022 -0.00031 0.00031 95 3PY -0.00014 0.00009 0.00017 -0.00004 0.00019 96 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00051 97 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00005 98 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 99 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 101 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00010 0.00000 0.00011 0.00032 -0.00036 105 14 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 106 2S -0.00003 -0.00001 0.00007 -0.00037 0.00027 107 15 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 108 2S 0.00005 0.00036 0.04865 -0.00053 0.00000 109 2PX 0.00004 0.00027 0.00093 0.00014 0.00000 110 2PY -0.00043 0.00006 0.00000 0.00000 -0.00006 111 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00041 -0.00274 -0.01346 0.00269 0.00001 113 3PX -0.00012 -0.00081 -0.00021 0.00125 0.00001 114 3PY 0.00117 -0.00017 0.00000 0.00000 -0.00003 115 3PZ 0.00002 0.00011 0.00041 -0.00115 -0.00001 116 4XX 0.00002 0.00015 -0.00874 0.00017 0.00000 117 4YY 0.00006 0.00037 -0.00875 0.00004 0.00000 118 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00019 0.00003 0.00000 0.00000 0.00004 120 4XZ -0.00001 -0.00006 -0.00006 -0.00017 0.00000 121 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 0.00000 -0.00012 0.70569 -0.69870 123 2S 0.00019 0.00022 -0.00037 0.03479 -0.03544 124 2PX -0.00023 -0.00011 -0.00006 -0.00042 0.00032 125 2PY -0.00011 -0.00011 -0.00013 -0.00028 -0.00007 126 2PZ 0.00020 0.00011 0.00003 0.00053 -0.00061 127 3S -0.00180 -0.00106 0.00100 -0.00737 0.01887 128 3PX 0.00111 0.00021 -0.00084 -0.00005 0.00001 129 3PY 0.00053 0.00042 0.00051 0.00053 0.00447 130 3PZ -0.00101 -0.00022 0.00071 -0.00061 0.00249 131 4XX 0.00009 0.00004 0.00012 -0.00641 0.00608 132 4YY 0.00014 -0.00003 -0.00003 -0.00646 0.00586 133 4ZZ 0.00006 -0.00001 -0.00006 -0.00638 0.00604 134 4XY 0.00004 0.00006 -0.00004 0.00009 0.00004 135 4XZ -0.00006 -0.00003 -0.00017 -0.00020 0.00020 136 4YZ -0.00004 -0.00007 -0.00001 0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.69835 0.70603 138 2S -0.00012 0.00027 -0.00037 0.03441 0.03580 139 2PX 0.00019 -0.00017 -0.00006 -0.00042 -0.00033 140 2PY -0.00007 0.00014 0.00013 0.00028 -0.00006 141 2PZ -0.00015 0.00016 0.00003 0.00052 0.00061 142 3S 0.00142 -0.00154 0.00100 -0.00717 -0.01894 143 3PX -0.00100 0.00052 -0.00084 -0.00005 -0.00002 144 3PY 0.00039 -0.00055 -0.00051 -0.00058 0.00447 145 3PZ 0.00091 -0.00051 0.00071 -0.00058 -0.00249 146 4XX -0.00008 0.00006 0.00012 -0.00635 -0.00614 147 4YY -0.00014 0.00001 -0.00003 -0.00640 -0.00593 148 4ZZ -0.00006 0.00001 -0.00006 -0.00631 -0.00611 149 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 150 4XZ 0.00005 -0.00005 -0.00017 -0.00019 -0.00021 151 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00002 0.00017 -0.00017 -0.00001 0.00000 153 2S 0.00002 0.00013 0.00248 0.00023 0.00000 154 19 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 155 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 156 20 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 157 2S 0.00008 0.00006 0.00031 0.00162 0.00089 158 21 H 1S 0.00002 0.00013 -0.00010 -0.00021 0.00000 159 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.59148 0.79725 -0.00006 -0.00003 -0.00013 161 2S -0.01528 0.02073 0.00005 0.00011 -0.00031 162 2PX -0.00008 0.00009 0.00010 -0.00010 -0.00007 163 2PY 0.00054 -0.00069 0.00000 -0.00004 0.00003 164 2PZ 0.00019 -0.00025 -0.00005 0.00003 0.00003 165 3S -0.00805 0.01041 0.00094 -0.00010 0.00324 166 3PX 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0.58577 94 3PX 0.31162 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32171 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67636 110 2PY 0.53363 111 2PZ 0.77479 112 3S 0.44898 113 3PX 0.18883 114 3PY 0.10121 115 3PZ 0.28841 116 4XX 0.00763 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02512 120 4XZ 0.01631 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75458 126 2PZ 0.64392 127 3S 0.48905 128 3PX 0.27369 129 3PY 0.17606 130 3PZ 0.24784 131 4XX -0.00673 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 0.70368 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64392 142 3S 0.48905 143 3PX 0.27372 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 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33332 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90465 163 2PY 0.96623 164 2PZ 1.04400 165 3S 1.01130 166 3PX 0.48636 167 3PY 0.56110 168 3PZ 0.60063 169 4XX 0.00298 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 0.89848 177 2PX 0.90464 178 2PY 0.96622 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48634 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996703 0.567594 -0.040448 -0.023077 0.361728 -0.049076 2 C 0.567594 4.863727 0.513821 -0.040455 -0.038390 0.366953 3 C -0.040448 0.513821 4.863769 0.567569 0.007059 -0.050073 4 C -0.023077 -0.040455 0.567569 4.996773 0.000197 0.005863 5 H 0.361728 -0.038390 0.007059 0.000197 0.610158 -0.007912 6 H -0.049076 0.366953 -0.050073 0.005863 -0.007912 0.612044 7 H 0.005862 -0.050071 0.366955 -0.049078 -0.000146 -0.007056 8 H 0.000197 0.007059 -0.038390 0.361727 -0.000003 -0.000146 9 C 0.371245 -0.024796 -0.030123 -0.035085 -0.053193 0.005622 10 H -0.034285 -0.005802 0.001826 0.002207 -0.000544 -0.000064 11 H -0.037716 0.003488 0.000900 0.001627 -0.001209 -0.000185 12 C -0.035094 -0.030113 -0.024797 0.371231 0.005215 -0.000116 13 H 0.002203 0.001829 -0.005810 -0.034293 -0.000109 -0.000002 14 H 0.001631 0.000899 0.003490 -0.037703 -0.000165 0.000016 15 C 0.001062 0.002093 0.002093 0.001061 -0.000074 0.000109 16 C -0.005100 -0.027138 -0.014275 0.108662 0.000944 0.000247 17 C 0.108662 -0.014276 -0.027138 -0.005098 -0.008922 0.000046 18 H 0.000223 -0.000027 -0.000027 0.000223 0.000003 0.000088 19 H 0.001566 0.001155 -0.000242 -0.025386 -0.000045 0.000012 20 H -0.025378 -0.000242 0.001155 0.001566 0.000007 -0.000105 21 H -0.000104 0.000173 0.000173 -0.000104 0.000000 0.000002 22 O -0.020443 0.001626 0.002496 -0.000064 0.000694 0.000455 23 O -0.000063 0.002493 0.001624 -0.020446 -0.000014 -0.000013 7 8 9 10 11 12 1 C 0.005862 0.000197 0.371245 -0.034285 -0.037716 -0.035094 2 C -0.050071 0.007059 -0.024796 -0.005802 0.003488 -0.030113 3 C 0.366955 -0.038390 -0.030123 0.001826 0.000900 -0.024797 4 C -0.049078 0.361727 -0.035085 0.002207 0.001627 0.371231 5 H -0.000146 -0.000003 -0.053193 -0.000544 -0.001209 0.005215 6 H -0.007056 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 7 H 0.612039 -0.007911 -0.000116 -0.000002 0.000016 0.005622 8 H -0.007911 0.610154 0.005215 -0.000109 -0.000165 -0.053191 9 C -0.000116 0.005215 5.075091 0.368636 0.356904 0.329148 10 H -0.000002 -0.000109 0.368636 0.601480 -0.043453 -0.035152 11 H 0.000016 -0.000165 0.356904 -0.043453 0.625269 -0.028744 12 C 0.005622 -0.053191 0.329148 -0.035152 -0.028744 5.075084 13 H -0.000064 -0.000541 -0.035156 -0.010678 0.004713 0.368643 14 H -0.000185 -0.001214 -0.028745 0.004710 -0.011487 0.356916 15 C 0.000109 -0.000074 0.000003 0.000000 -0.000011 0.000003 16 C 0.000047 -0.008926 -0.008677 0.000388 0.000464 -0.016332 17 C 0.000247 0.000944 -0.016327 0.002106 -0.005292 -0.008676 18 H 0.000088 0.000003 -0.000003 0.000000 -0.000001 -0.000003 19 H -0.000105 0.000007 0.000177 0.000014 -0.000511 -0.002063 20 H 0.000012 -0.000045 -0.002069 -0.000275 0.007916 0.000177 21 H 0.000002 0.000000 0.000003 0.000000 0.000001 0.000003 22 O -0.000013 -0.000014 0.000366 -0.000024 0.000142 0.000172 23 O 0.000455 0.000695 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C 0.002203 0.001631 0.001062 -0.005100 0.108662 0.000223 2 C 0.001829 0.000899 0.002093 -0.027138 -0.014276 -0.000027 3 C -0.005810 0.003490 0.002093 -0.014275 -0.027138 -0.000027 4 C -0.034293 -0.037703 0.001061 0.108662 -0.005098 0.000223 5 H -0.000109 -0.000165 -0.000074 0.000944 -0.008922 0.000003 6 H -0.000002 0.000016 0.000109 0.000247 0.000046 0.000088 7 H -0.000064 -0.000185 0.000109 0.000047 0.000247 0.000088 8 H -0.000541 -0.001214 -0.000074 -0.008926 0.000944 0.000003 9 C -0.035156 -0.028745 0.000003 -0.008677 -0.016327 -0.000003 10 H -0.010678 0.004710 0.000000 0.000388 0.002106 0.000000 11 H 0.004713 -0.011487 -0.000011 0.000464 -0.005292 -0.000001 12 C 0.368643 0.356916 0.000003 -0.016332 -0.008676 -0.000003 13 H 0.601469 -0.043447 0.000000 0.002106 0.000388 0.000000 14 H -0.043447 0.625234 -0.000011 -0.005285 0.000463 -0.000001 15 C 0.000000 -0.000011 4.653379 -0.062508 -0.062512 0.370046 16 C 0.002106 -0.005285 -0.062508 4.925770 0.511415 0.005083 17 C 0.000388 0.000463 -0.062512 0.511415 4.925791 0.005085 18 H 0.000000 -0.000001 0.370046 0.005083 0.005085 0.603119 19 H -0.000275 0.007909 0.005512 0.363418 -0.045546 -0.000316 20 H 0.000014 -0.000510 0.005511 -0.045551 0.363416 -0.000316 21 H 0.000000 0.000001 0.344931 0.005054 0.005053 -0.067660 22 O -0.000001 -0.000004 0.265670 -0.040892 0.232650 -0.034091 23 O -0.000024 0.000142 0.265666 0.232660 -0.040895 -0.034090 19 20 21 22 23 1 C 0.001566 -0.025378 -0.000104 -0.020443 -0.000063 2 C 0.001155 -0.000242 0.000173 0.001626 0.002493 3 C -0.000242 0.001155 0.000173 0.002496 0.001624 4 C -0.025386 0.001566 -0.000104 -0.000064 -0.020446 5 H -0.000045 0.000007 0.000000 0.000694 -0.000014 6 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 7 H -0.000105 0.000012 0.000002 -0.000013 0.000455 8 H 0.000007 -0.000045 0.000000 -0.000014 0.000695 9 C 0.000177 -0.002069 0.000003 0.000366 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000511 0.007916 0.000001 0.000142 -0.000004 12 C -0.002063 0.000177 0.000003 0.000172 0.000367 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007909 -0.000510 0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.344931 0.265670 0.265666 16 C 0.363418 -0.045551 0.005054 -0.040892 0.232660 17 C -0.045546 0.363416 0.005053 0.232650 -0.040895 18 H -0.000316 -0.000316 -0.067660 -0.034091 -0.034090 19 H 0.566932 -0.000242 0.000720 0.002096 -0.034865 20 H -0.000242 0.566933 0.000720 -0.034865 0.002095 21 H 0.000720 0.000720 0.685930 -0.050458 -0.050465 22 O 0.002096 -0.034865 -0.050458 8.198853 -0.046006 23 O -0.034865 0.002095 -0.050465 -0.046006 8.198862 Mulliken charges: 1 1 C -0.147893 2 C -0.101599 3 C -0.101607 4 C -0.147917 5 H 0.124719 6 H 0.123292 7 H 0.123295 8 H 0.124727 9 C -0.278294 10 H 0.149020 11 H 0.127339 12 C -0.278300 13 H 0.149033 14 H 0.127347 15 C 0.207938 16 C 0.078424 17 C 0.078413 18 H 0.152571 19 H 0.160078 20 H 0.160074 21 H 0.126027 22 O -0.478344 23 O -0.478344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023174 2 C 0.021693 3 C 0.021687 4 C -0.023190 9 C -0.001934 12 C -0.001920 15 C 0.486535 16 C 0.238503 17 C 0.238487 22 O -0.478344 23 O -0.478344 APT charges: 1 1 C -0.547935 2 C -0.457272 3 C -0.457335 4 C -0.547846 5 H 0.474808 6 H 0.484415 7 H 0.484400 8 H 0.474767 9 C -0.928902 10 H 0.582148 11 H 0.388591 12 C -0.929024 13 H 0.582090 14 H 0.388745 15 C -0.634884 16 C -0.367674 17 C -0.367769 18 H 0.467060 19 H 0.471973 20 H 0.472022 21 H 0.553647 22 O -0.293016 23 O -0.293009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073126 2 C 0.027142 3 C 0.027065 4 C -0.073078 9 C 0.041837 12 C 0.041811 15 C 0.385823 16 C 0.104299 17 C 0.104253 22 O -0.293016 23 O -0.293009 Electronic spatial extent (au): = 1485.1418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5587 YY= -66.3031 ZZ= -62.1439 XY= -0.0002 XZ= -2.8256 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3012 ZZ= 1.8580 XY= -0.0002 XZ= -2.8256 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7660 YYY= 0.0003 ZZZ= -0.9062 XYY= 4.0790 XXY= 0.0007 XXZ= 0.4510 XZZ= -11.0208 YZZ= 0.0001 YYZ= -2.8070 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8626 YYYY= -453.5222 ZZZZ= -374.8313 XXXY= -0.0001 XXXZ= -18.8547 YYYX= 0.0019 YYYZ= 0.0016 ZZZX= -10.3959 ZZZY= 0.0023 XXYY= -281.2152 XXZZ= -255.2240 YYZZ= -134.5026 XXYZ= -0.0032 YYXZ= -1.1880 ZZXY= -0.0015 N-N= 6.491477785312D+02 E-N=-2.463403280329D+03 KE= 4.958693530204D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026205 2 O -19.168149 29.026413 3 O -10.286024 15.888300 4 O -10.237378 15.880864 5 O -10.236770 15.892189 6 O -10.185784 15.881679 7 O -10.185614 15.887776 8 O -10.184995 15.891292 9 O -10.184980 15.885114 10 O -10.169176 15.876564 11 O -10.168687 15.886139 12 O -1.102114 2.290483 13 O -1.006412 2.783785 14 O -0.830582 1.393779 15 O -0.761107 1.732934 16 O -0.735992 1.473511 17 O -0.729959 1.511914 18 O -0.641464 1.871442 19 O -0.607859 1.697383 20 O -0.606736 1.504522 21 O -0.585294 1.405898 22 O -0.528816 1.344171 23 O -0.500665 1.235581 24 O -0.494693 0.988566 25 O -0.470843 1.372448 26 O -0.453099 1.129854 27 O -0.451441 1.558005 28 O -0.439876 1.455824 29 O -0.408475 1.373788 30 O -0.397519 1.222870 31 O -0.388484 1.335475 32 O -0.379539 1.737736 33 O -0.362676 1.576725 34 O -0.351208 2.031307 35 O -0.345834 1.372163 36 O -0.328520 2.080359 37 O -0.322523 1.474097 38 O -0.317249 1.376115 39 O -0.274654 1.485574 40 O -0.196480 1.364443 41 O -0.190504 1.731388 42 V -0.004621 1.485910 43 V 0.015441 1.609512 44 V 0.080999 0.915242 45 V 0.109308 1.687681 46 V 0.112676 1.183760 47 V 0.119641 0.934057 48 V 0.130581 1.027789 49 V 0.133835 1.168716 50 V 0.145651 1.769692 51 V 0.154506 1.476202 52 V 0.169646 1.340443 53 V 0.171657 1.165724 54 V 0.175187 1.480990 55 V 0.180024 1.674224 56 V 0.197236 1.279959 57 V 0.202997 1.210193 58 V 0.212498 2.247290 59 V 0.242900 1.377323 60 V 0.243187 1.426398 61 V 0.247895 1.298371 62 V 0.305766 1.659867 63 V 0.317436 1.461561 64 V 0.328685 1.784279 65 V 0.375851 2.420577 66 V 0.435526 1.974871 67 V 0.470774 1.836011 68 V 0.482687 1.849544 69 V 0.487316 1.723909 70 V 0.505731 1.943405 71 V 0.530406 2.090251 72 V 0.534087 2.107714 73 V 0.546820 2.682748 74 V 0.570175 2.010551 75 V 0.573644 2.105088 76 V 0.582504 1.892879 77 V 0.582923 2.333286 78 V 0.605971 2.037499 79 V 0.626454 1.941532 80 V 0.646686 2.544750 81 V 0.651718 2.585730 82 V 0.680285 2.396494 83 V 0.691775 2.207543 84 V 0.725474 2.419962 85 V 0.738152 2.502952 86 V 0.747137 2.102245 87 V 0.763056 2.595317 88 V 0.804863 2.690005 89 V 0.813047 2.493497 90 V 0.824728 2.636056 91 V 0.835674 2.550278 92 V 0.847805 2.543698 93 V 0.849117 2.717500 94 V 0.859092 2.467631 95 V 0.866606 2.758921 96 V 0.882279 2.477060 97 V 0.888056 2.763380 98 V 0.891086 2.716593 99 V 0.897247 2.421053 100 V 0.904016 2.640533 101 V 0.919505 2.645818 102 V 0.950541 2.581712 103 V 0.962277 2.723133 104 V 0.973366 2.502801 105 V 0.985613 2.701310 106 V 1.011370 2.627291 107 V 1.053442 2.444127 108 V 1.076081 2.863502 109 V 1.120469 2.670203 110 V 1.129661 2.448947 111 V 1.140314 2.491384 112 V 1.148086 2.912349 113 V 1.199627 2.731691 114 V 1.202979 2.410012 115 V 1.251515 2.443022 116 V 1.289988 2.613862 117 V 1.314347 3.088843 118 V 1.329319 2.513758 119 V 1.399927 2.550919 120 V 1.415027 2.593792 121 V 1.441402 2.613759 122 V 1.462976 2.614763 123 V 1.486742 2.665585 124 V 1.533148 2.751285 125 V 1.563802 2.815663 126 V 1.584167 2.784672 127 V 1.629008 2.826488 128 V 1.644001 2.794605 129 V 1.679893 2.875206 130 V 1.732411 2.883802 131 V 1.746854 2.873370 132 V 1.759803 3.108699 133 V 1.792134 3.008171 134 V 1.857999 3.081156 135 V 1.870919 3.167597 136 V 1.893800 3.375279 137 V 1.898637 3.266138 138 V 1.944176 3.272867 139 V 1.961279 3.454080 140 V 1.963133 3.439684 141 V 1.988869 3.731321 142 V 2.013125 3.677730 143 V 2.015452 3.676230 144 V 2.023241 3.500438 145 V 2.059228 3.569070 146 V 2.077814 3.498386 147 V 2.098821 3.469822 148 V 2.113572 3.535451 149 V 2.181285 3.674314 150 V 2.183785 3.631677 151 V 2.237829 3.551406 152 V 2.261884 3.625904 153 V 2.278161 3.580734 154 V 2.279602 3.533926 155 V 2.316276 3.724456 156 V 2.318621 3.591511 157 V 2.372391 3.754119 158 V 2.414599 3.847223 159 V 2.448610 3.809339 160 V 2.459893 3.794981 161 V 2.464075 3.874473 162 V 2.482333 3.840207 163 V 2.510879 4.035290 164 V 2.550453 3.953321 165 V 2.590784 4.382925 166 V 2.633668 4.414826 167 V 2.648738 4.252916 168 V 2.674132 4.230563 169 V 2.691915 4.389566 170 V 2.701497 4.314856 171 V 2.754741 4.306792 172 V 2.767636 4.287715 173 V 2.803461 4.638507 174 V 2.888686 4.501920 175 V 2.896716 4.660022 176 V 2.943400 4.756913 177 V 3.132763 4.935545 178 V 3.137598 4.878500 179 V 4.011931 10.923983 180 V 4.124304 10.774082 181 V 4.127735 10.127398 182 V 4.223130 10.317952 183 V 4.288341 10.231800 184 V 4.360763 10.435610 185 V 4.379908 10.329707 186 V 4.448622 10.394561 187 V 4.509002 10.502710 188 V 4.603255 10.567478 189 V 4.870945 11.529638 Total kinetic energy from orbitals= 4.958693530204D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.467 0.002 176.003 16.884 -0.003 166.126 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010667 -0.000000397 -0.000001984 2 6 0.000004063 0.000002593 0.000002590 3 6 -0.000003336 -0.000000989 0.000002900 4 6 -0.000003437 -0.000001008 0.000001667 5 1 0.000001024 -0.000000340 -0.000001884 6 1 -0.000002467 -0.000000630 -0.000000033 7 1 -0.000000818 -0.000000479 -0.000000413 8 1 -0.000001925 -0.000000040 0.000001198 9 6 0.000002369 -0.000000973 -0.000003275 10 1 0.000000282 0.000001564 -0.000000136 11 1 -0.000000633 -0.000001435 -0.000000622 12 6 -0.000001010 0.000000768 0.000000637 13 1 0.000000080 0.000000343 -0.000002507 14 1 0.000001593 -0.000000592 -0.000001042 15 6 0.000002022 -0.000004642 -0.000000953 16 6 0.000006501 0.000005692 -0.000006738 17 6 0.000004483 -0.000000215 -0.000003039 18 1 -0.000001061 0.000000845 0.000000830 19 1 0.000007057 -0.000001794 -0.000002847 20 1 -0.000004370 -0.000000397 0.000003256 21 1 -0.000000323 -0.000000691 0.000001652 22 8 0.000009098 0.000001209 0.000005519 23 8 -0.000008521 0.000001609 0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010667 RMS 0.000003245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006967 RMS 0.000001349 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00321 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01456 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 0.12363 0.13155 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28155 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32659 Eigenvalues --- 0.32770 0.33123 0.34546 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40533 Eigenvalues --- 0.42063 0.42959 0.43984 Eigenvectors required to have negative eigenvalues: R4 R11 D83 D81 D96 1 -0.54417 -0.54414 0.16000 -0.15998 -0.14213 D90 D30 D3 D9 D35 1 0.14211 0.12528 -0.12527 0.11900 -0.11899 RFO step: Lambda0=1.429684269D-09 Lambda=-1.24919602D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018775 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R4 4.34847 0.00000 0.00000 -0.00015 -0.00015 4.34832 R5 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34832 0.00001 0.00000 0.00000 0.00000 4.34832 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42147 0.00000 0.00000 0.00052 0.00052 4.42199 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 4.42218 0.00000 0.00000 -0.00019 -0.00019 4.42199 R19 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R20 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R21 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.61421 0.00000 0.00000 0.00004 0.00004 2.61425 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63209 0.00001 0.00000 0.00004 0.00004 2.63212 A1 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A2 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A3 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A4 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A5 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73626 A6 1.64382 0.00000 0.00000 0.00011 0.00011 1.64394 A7 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A8 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A9 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A10 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A13 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A14 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A15 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A16 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02368 A17 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A18 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A19 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A20 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A24 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A25 1.77337 0.00000 0.00000 -0.00026 -0.00026 1.77312 A26 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A27 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A28 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A29 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A31 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A32 1.77291 0.00000 0.00000 0.00021 0.00021 1.77312 A33 1.93002 0.00000 0.00000 0.00002 0.00002 1.93005 A34 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A35 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A36 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A37 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A38 1.87263 0.00000 0.00000 -0.00002 -0.00002 1.87260 A39 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A40 1.54592 0.00000 0.00000 0.00013 0.00013 1.54605 A41 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A42 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A43 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A44 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A45 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A46 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A47 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A48 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A49 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A50 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A51 1.81561 0.00000 0.00000 -0.00020 -0.00020 1.81541 A52 1.81530 0.00000 0.00000 0.00011 0.00011 1.81541 A53 1.84727 0.00000 0.00000 -0.00005 -0.00005 1.84721 A54 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 D1 2.98721 0.00000 0.00000 0.00004 0.00004 2.98724 D2 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D3 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D4 2.81029 0.00000 0.00000 -0.00011 -0.00011 2.81018 D5 1.15226 0.00000 0.00000 0.00008 0.00008 1.15234 D6 -1.73972 0.00000 0.00000 0.00002 0.00002 -1.73970 D7 -1.55846 0.00000 0.00000 0.00037 0.00037 -1.55809 D8 2.72506 0.00000 0.00000 0.00037 0.00037 2.72543 D9 0.55015 0.00000 0.00000 0.00033 0.00033 0.55048 D10 1.16899 0.00000 0.00000 0.00030 0.00030 1.16928 D11 -0.83068 0.00000 0.00000 0.00029 0.00029 -0.83039 D12 -3.00559 0.00000 0.00000 0.00025 0.00025 -3.00534 D13 2.96089 0.00000 0.00000 0.00030 0.00030 2.96120 D14 0.96123 0.00000 0.00000 0.00030 0.00030 0.96153 D15 -1.21368 0.00000 0.00000 0.00026 0.00026 -1.21342 D16 -0.99658 0.00000 0.00000 0.00007 0.00007 -0.99651 D17 3.03978 0.00000 0.00000 0.00008 0.00008 3.03987 D18 1.00138 0.00000 0.00000 0.00006 0.00006 1.00145 D19 -3.11073 0.00000 0.00000 0.00008 0.00008 -3.11066 D20 0.92563 0.00000 0.00000 0.00009 0.00009 0.92572 D21 -1.11277 0.00000 0.00000 0.00007 0.00007 -1.11270 D22 1.12701 0.00000 0.00000 0.00005 0.00005 1.12706 D23 -1.11981 0.00000 0.00000 0.00007 0.00007 -1.11975 D24 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D25 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D26 -2.89291 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D27 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D30 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D31 -1.15241 0.00000 0.00000 0.00007 0.00007 -1.15234 D32 -0.09515 0.00000 0.00000 -0.00005 -0.00005 -0.09520 D33 -2.81016 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D34 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D35 -0.55074 0.00000 0.00000 0.00027 0.00027 -0.55047 D36 1.55780 0.00000 0.00000 0.00029 0.00029 1.55809 D37 -2.72571 0.00000 0.00000 0.00029 0.00029 -2.72542 D38 3.00505 0.00000 0.00000 0.00029 0.00029 3.00534 D39 -1.16959 0.00000 0.00000 0.00031 0.00031 -1.16928 D40 0.83008 0.00000 0.00000 0.00031 0.00031 0.83039 D41 1.21318 0.00000 0.00000 0.00024 0.00024 1.21342 D42 -2.96146 0.00000 0.00000 0.00026 0.00026 -2.96120 D43 -0.96179 0.00000 0.00000 0.00026 0.00026 -0.96153 D44 0.99642 0.00000 0.00000 0.00009 0.00009 0.99651 D45 -3.03996 0.00000 0.00000 0.00009 0.00009 -3.03987 D46 -1.00159 0.00000 0.00000 0.00014 0.00014 -1.00145 D47 3.11057 0.00000 0.00000 0.00008 0.00008 3.11066 D48 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D49 1.11256 0.00000 0.00000 0.00013 0.00013 1.11270 D50 -1.12712 0.00000 0.00000 0.00006 0.00006 -1.12706 D51 1.11969 0.00000 0.00000 0.00006 0.00006 1.11975 D52 -3.12513 0.00000 0.00000 0.00011 0.00011 -3.12502 D53 -0.61960 0.00000 0.00000 -0.00020 -0.00020 -0.61980 D54 -2.64939 0.00000 0.00000 -0.00017 -0.00017 -2.64956 D55 1.57388 0.00000 0.00000 -0.00017 -0.00017 1.57371 D56 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D57 -2.09688 0.00000 0.00000 -0.00044 -0.00044 -2.09732 D58 2.16775 0.00000 0.00000 -0.00044 -0.00044 2.16732 D59 2.09778 0.00000 0.00000 -0.00046 -0.00046 2.09732 D60 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D61 -2.01806 0.00000 0.00000 -0.00049 -0.00049 -2.01855 D62 -2.16687 0.00000 0.00000 -0.00044 -0.00044 -2.16732 D63 2.01903 0.00000 0.00000 -0.00048 -0.00048 2.01855 D64 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D65 -0.34180 0.00000 0.00000 0.00031 0.00031 -0.34149 D66 0.61999 0.00000 0.00000 -0.00019 -0.00019 0.61980 D67 -1.57355 0.00000 0.00000 -0.00016 -0.00016 -1.57371 D68 2.64972 0.00000 0.00000 -0.00016 -0.00016 2.64956 D69 0.34129 0.00000 0.00000 0.00020 0.00020 0.34149 D70 2.37565 0.00000 0.00000 0.00039 0.00039 2.37604 D71 -1.78367 0.00000 0.00000 0.00042 0.00042 -1.78325 D72 0.30102 0.00000 0.00000 0.00042 0.00042 0.30144 D73 -2.37554 0.00000 0.00000 -0.00049 -0.00049 -2.37604 D74 1.78376 0.00000 0.00000 -0.00052 -0.00052 1.78325 D75 -0.30094 0.00000 0.00000 -0.00050 -0.00050 -0.30144 D76 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D77 1.77296 0.00000 0.00000 -0.00011 -0.00011 1.77285 D78 -1.91784 0.00000 0.00000 -0.00010 -0.00010 -1.91794 D79 -1.77262 0.00000 0.00000 -0.00023 -0.00023 -1.77285 D80 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D81 2.59262 0.00000 0.00000 -0.00023 -0.00023 2.59239 D82 1.91808 0.00000 0.00000 -0.00014 -0.00014 1.91794 D83 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59240 D84 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D85 -0.64750 0.00000 0.00000 -0.00008 -0.00008 -0.64757 D86 1.28044 0.00000 0.00000 -0.00003 -0.00003 1.28041 D87 -2.44519 0.00000 0.00000 -0.00014 -0.00014 -2.44533 D88 2.16032 0.00000 0.00000 0.00033 0.00033 2.16065 D89 0.18678 0.00000 0.00000 0.00039 0.00039 0.18717 D90 -2.47223 0.00000 0.00000 0.00049 0.00049 -2.47174 D91 0.64771 0.00000 0.00000 -0.00014 -0.00014 0.64757 D92 -1.28025 0.00000 0.00000 -0.00016 -0.00016 -1.28041 D93 2.44549 0.00000 0.00000 -0.00017 -0.00017 2.44533 D94 -2.16046 0.00000 0.00000 -0.00020 -0.00020 -2.16065 D95 -0.18699 0.00000 0.00000 -0.00017 -0.00017 -0.18717 D96 2.47191 0.00000 0.00000 -0.00017 -0.00017 2.47174 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-5.531138D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(11,20) 2.3397 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3401 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1045 -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(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0003 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6712 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.3162 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.9483 -DE/DX = 0.0 ! ! A5 A(5,1,17) 99.483 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5422 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1304 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.7609 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5412 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.762 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.1316 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.0019 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.6667 -DE/DX = 0.0 ! ! A15 A(3,4,16) 97.3165 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.9498 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4765 -DE/DX = 0.0 ! ! A18 A(12,4,16) 94.1932 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.0602 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1636 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.8254 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.323 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.185 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9619 -DE/DX = 0.0 ! ! A25 A(9,11,20) 101.6069 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.8262 -DE/DX = 0.0 ! ! A27 A(4,12,13) 108.0562 -DE/DX = 0.0 ! ! A28 A(4,12,14) 110.1659 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1838 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.9627 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3241 -DE/DX = 0.0 ! ! A32 A(12,14,19) 101.58 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5821 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.5605 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.5622 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8909 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8896 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2936 -DE/DX = 0.0 ! ! A39 A(4,16,17) 107.0525 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.5746 -DE/DX = 0.0 ! ! A41 A(4,16,23) 102.2637 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2497 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.953 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4605 -DE/DX = 0.0 ! ! A45 A(1,17,16) 107.0487 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.5833 -DE/DX = 0.0 ! ! A47 A(1,17,22) 102.2642 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2481 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9517 -DE/DX = 0.0 ! ! A50 A(20,17,22) 116.4604 -DE/DX = 0.0 ! ! A51 A(14,19,16) 104.0267 -DE/DX = 0.0 ! ! A52 A(11,20,17) 104.0091 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8406 -DE/DX = 0.0 ! ! A54 A(15,23,16) 105.8403 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.1543 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 5.4563 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -33.2841 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 161.0179 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 66.0196 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) -99.6784 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -89.2931 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 156.1345 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 31.5212 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 66.978 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -47.5944 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -172.2076 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 169.6467 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 55.0744 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -69.5389 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -57.0998 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 174.1668 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 57.3751 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -178.2319 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 53.0348 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -63.7569 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 64.5727 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -64.1607 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.0476 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0072 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -165.7514 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 165.7593 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0007 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -171.1561 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 33.2854 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -66.0284 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -5.4517 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -161.0101 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 99.6761 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -31.5551 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 89.2555 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -156.1718 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 172.1767 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -67.0127 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 47.56 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 69.5102 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -169.6791 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -55.1065 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) 57.0905 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) -174.1768 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -57.387 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) 178.2227 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -53.0446 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 63.7452 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) -64.5793 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) 64.1534 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -179.0568 -DE/DX = 0.0 ! ! D53 D(1,9,11,20) -35.5004 -DE/DX = 0.0 ! ! D54 D(10,9,11,20) -151.7987 -DE/DX = 0.0 ! ! D55 D(12,9,11,20) 90.1767 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 0.0231 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -120.1422 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 124.2032 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) 120.1938 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0285 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -115.6261 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) -124.1527 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 115.6819 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0273 -DE/DX = 0.0 ! ! D65 D(9,11,20,17) -19.5839 -DE/DX = 0.0 ! ! D66 D(4,12,14,19) 35.5227 -DE/DX = 0.0 ! ! D67 D(9,12,14,19) -90.1577 -DE/DX = 0.0 ! ! D68 D(13,12,14,19) 151.818 -DE/DX = 0.0 ! ! D69 D(12,14,19,16) 19.5548 -DE/DX = 0.0 ! ! D70 D(18,15,22,17) 136.1146 -DE/DX = 0.0 ! ! D71 D(21,15,22,17) -102.1966 -DE/DX = 0.0 ! ! D72 D(23,15,22,17) 17.2473 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -136.1087 -DE/DX = 0.0 ! ! D74 D(21,15,23,16) 102.2022 -DE/DX = 0.0 ! ! D75 D(22,15,23,16) -17.2425 -DE/DX = 0.0 ! ! D76 D(4,16,17,1) 0.006 -DE/DX = 0.0 ! ! D77 D(4,16,17,20) 101.5832 -DE/DX = 0.0 ! ! D78 D(4,16,17,22) -109.8843 -DE/DX = 0.0 ! ! D79 D(19,16,17,1) -101.5635 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) 0.0137 -DE/DX = 0.0 ! ! D81 D(19,16,17,22) 148.5462 -DE/DX = 0.0 ! ! D82 D(23,16,17,1) 109.8981 -DE/DX = 0.0 ! ! D83 D(23,16,17,20) -148.5247 -DE/DX = 0.0 ! ! D84 D(23,16,17,22) 0.0078 -DE/DX = 0.0 ! ! D85 D(4,16,19,14) -37.0989 -DE/DX = 0.0 ! ! D86 D(17,16,19,14) 73.3636 -DE/DX = 0.0 ! ! D87 D(23,16,19,14) -140.0991 -DE/DX = 0.0 ! ! D88 D(4,16,23,15) 123.7773 -DE/DX = 0.0 ! ! D89 D(17,16,23,15) 10.7017 -DE/DX = 0.0 ! ! D90 D(19,16,23,15) -141.6481 -DE/DX = 0.0 ! ! D91 D(1,17,20,11) 37.1113 -DE/DX = 0.0 ! ! D92 D(16,17,20,11) -73.3528 -DE/DX = 0.0 ! ! D93 D(22,17,20,11) 140.1165 -DE/DX = 0.0 ! ! D94 D(1,17,22,15) -123.7851 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) -10.7139 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) 141.6302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102910 -1.366412 0.286928 2 6 0 -0.813663 -0.705794 1.466735 3 6 0 -0.813500 0.705652 1.466781 4 6 0 -1.102745 1.366394 0.287042 5 1 0 -0.964153 -2.445367 0.238315 6 1 0 -0.370398 -1.245478 2.299800 7 1 0 -0.370105 1.245198 2.299866 8 1 0 -0.963787 2.445324 0.238444 9 6 0 -2.082676 -0.778743 -0.707465 10 1 0 -3.087747 -1.139938 -0.449464 11 1 0 -1.882494 -1.171457 -1.713455 12 6 0 -2.082806 0.778919 -0.707170 13 1 0 -3.087817 1.139827 -0.448531 14 1 0 -1.883171 1.172061 -1.713098 15 6 0 2.587357 0.000012 0.207717 16 6 0 0.755766 0.691654 -0.889995 17 6 0 0.755797 -0.691726 -0.889987 18 1 0 2.855198 0.000057 1.267985 19 1 0 0.450387 1.346202 -1.694815 20 1 0 0.450632 -1.346275 -1.694892 21 1 0 3.494784 -0.000039 -0.422007 22 8 0 1.797154 -1.144053 -0.083153 23 8 0 1.797216 1.144070 -0.083305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382760 0.000000 3 C 2.401928 1.411446 0.000000 4 C 2.732806 2.401917 1.382761 0.000000 5 H 1.088926 2.134895 3.385372 3.814591 0.000000 6 H 2.145426 1.087079 2.167295 3.377781 2.458048 7 H 3.377785 2.167307 1.087078 2.145439 4.268859 8 H 3.814582 3.385377 2.134914 1.088927 4.890691 9 C 1.514633 2.518504 2.922598 2.559477 2.218835 10 H 2.129118 3.005288 3.500057 3.280911 2.585892 11 H 2.155758 3.387160 3.844501 3.324257 2.505115 12 C 2.559467 2.922492 2.518446 1.514630 3.541376 13 H 3.280547 3.499477 3.004904 2.129063 4.223189 14 H 3.324569 3.844675 3.387235 2.155781 4.211697 15 C 3.935919 3.694621 3.694455 3.935752 4.312080 16 C 3.012550 3.157554 2.831463 2.301033 3.751281 17 C 2.301113 2.831526 3.157485 3.012546 2.703063 18 H 4.300736 3.741426 3.741220 4.300516 4.650566 19 H 3.701123 3.975413 3.464593 2.518012 4.484853 20 H 2.518235 3.464757 3.975501 3.701299 2.635699 21 H 4.848541 4.756906 4.756767 4.848419 5.128135 22 O 2.932026 3.067668 3.555168 3.853414 3.069459 23 O 3.853612 3.555462 3.067705 2.931955 4.540116 6 7 8 9 10 6 H 0.000000 7 H 2.490676 0.000000 8 H 4.268878 2.458093 0.000000 9 C 3.491902 4.009149 3.541365 0.000000 10 H 3.866985 4.542386 4.223568 1.098724 0.000000 11 H 4.289304 4.922833 4.211299 1.098323 1.746797 12 C 4.009039 3.491851 2.218850 1.557662 2.181360 13 H 4.541736 3.866620 2.586070 2.181345 2.279765 14 H 4.923040 4.289359 2.504991 2.203800 2.897087 15 C 3.830975 3.830686 4.311742 4.822160 5.825648 16 C 3.898143 3.427712 2.702887 3.201896 4.280349 17 C 3.427783 3.898011 3.751188 2.845666 3.894584 18 H 3.608389 3.608010 4.650154 5.375084 6.290295 19 H 4.831919 4.079324 2.635422 3.450603 4.500020 20 H 4.079438 4.831918 4.484929 2.777545 3.756833 21 H 4.888659 4.888412 5.127851 5.638788 6.680557 22 O 3.222892 4.010525 4.539807 3.946682 4.898618 23 O 4.010945 3.222889 3.069189 4.374968 5.404963 11 12 13 14 15 11 H 0.000000 12 C 2.203792 0.000000 13 H 2.897390 1.098725 0.000000 14 H 2.343518 1.098320 1.746809 0.000000 15 C 5.004279 4.822254 5.825585 5.004883 0.000000 16 C 3.333119 2.845792 3.894725 2.805758 2.244564 17 C 2.805142 3.202169 4.280518 3.333971 2.244564 18 H 5.719017 5.375104 6.290066 5.719492 1.093575 19 H 3.432388 2.777466 3.756954 2.340118 3.162040 20 H 2.339740 3.451138 4.500527 3.433509 3.161962 21 H 5.652891 5.638936 6.680616 5.653595 1.104525 22 O 4.024729 4.375078 5.404864 4.643910 1.420532 23 O 4.643201 3.946785 4.898669 4.025203 1.420523 16 17 18 19 20 16 C 0.000000 17 C 1.383380 0.000000 18 H 3.089142 3.089157 0.000000 19 H 1.081399 2.212278 4.046407 0.000000 20 H 2.212266 1.081403 4.046380 2.692477 0.000000 21 H 2.863507 2.863474 1.806971 3.563812 3.563629 22 O 2.259492 1.392841 2.062527 3.257699 2.109909 23 O 1.392856 2.259521 2.062541 2.109922 3.257655 21 22 23 21 H 0.000000 22 O 2.074979 0.000000 23 O 2.074956 2.288123 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 1.102910 1.366412 0.286928 2 6 0 0.813663 0.705794 1.466735 3 6 0 0.813500 -0.705652 1.466781 4 6 0 1.102745 -1.366394 0.287042 5 1 0 0.964153 2.445367 0.238315 6 1 0 0.370398 1.245478 2.299800 7 1 0 0.370105 -1.245198 2.299866 8 1 0 0.963787 -2.445324 0.238444 9 6 0 2.082676 0.778743 -0.707465 10 1 0 3.087747 1.139938 -0.449464 11 1 0 1.882494 1.171457 -1.713455 12 6 0 2.082806 -0.778919 -0.707170 13 1 0 3.087817 -1.139827 -0.448531 14 1 0 1.883171 -1.172061 -1.713098 15 6 0 -2.587357 -0.000012 0.207717 16 6 0 -0.755766 -0.691654 -0.889995 17 6 0 -0.755797 0.691726 -0.889987 18 1 0 -2.855198 -0.000057 1.267985 19 1 0 -0.450387 -1.346202 -1.694815 20 1 0 -0.450632 1.346275 -1.694892 21 1 0 -3.494784 0.000039 -0.422007 22 8 0 -1.797154 1.144053 -0.083153 23 8 0 -1.797216 -1.144070 -0.083305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533830 0.9990799 0.9274561 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|AC4515|08-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1 0291,-1.366412,0.286928|C,-0.813663,-0.705794,1.466735|C,-0.8135,0.705 652,1.466781|C,-1.102745,1.366394,0.287042|H,-0.964153,-2.445367,0.238 315|H,-0.370398,-1.245478,2.2998|H,-0.370105,1.245198,2.299866|H,-0.96 3787,2.445324,0.238444|C,-2.082676,-0.778743,-0.707465|H,-3.087747,-1. 139938,-0.449464|H,-1.882494,-1.171457,-1.713455|C,-2.082806,0.778919, -0.70717|H,-3.087817,1.139827,-0.448531|H,-1.883171,1.172061,-1.713098 |C,2.587357,0.000012,0.207717|C,0.755766,0.691654,-0.889995|C,0.755797 ,-0.691726,-0.889987|H,2.855198,0.000057,1.267985|H,0.450387,1.346202, -1.694815|H,0.450632,-1.346275,-1.694892|H,3.494784,-0.000039,-0.42200 7|O,1.797154,-1.144053,-0.083153|O,1.797216,1.14407,-0.083305||Version =EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.004e-009|RMSF=3.245 e-006|Dipole=-0.0502573,0.0000487,-0.4263693|Polar=0.,0.,0.,0.,0.,0.|Q uadrupole=0.3294982,-1.7108667,1.3813685,-0.0001716,2.1007628,0.000177 2|PG=C01 [X(C9H12O2)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 10 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:40:15 2018. 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: "H:\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-TS-BERNY-popgfullprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.10291,-1.366412,0.286928 C,0,-0.813663,-0.705794,1.466735 C,0,-0.8135,0.705652,1.466781 C,0,-1.102745,1.366394,0.287042 H,0,-0.964153,-2.445367,0.238315 H,0,-0.370398,-1.245478,2.2998 H,0,-0.370105,1.245198,2.299866 H,0,-0.963787,2.445324,0.238444 C,0,-2.082676,-0.778743,-0.707465 H,0,-3.087747,-1.139938,-0.449464 H,0,-1.882494,-1.171457,-1.713455 C,0,-2.082806,0.778919,-0.70717 H,0,-3.087817,1.139827,-0.448531 H,0,-1.883171,1.172061,-1.713098 C,0,2.587357,0.000012,0.207717 C,0,0.755766,0.691654,-0.889995 C,0,0.755797,-0.691726,-0.889987 H,0,2.855198,0.000057,1.267985 H,0,0.450387,1.346202,-1.694815 H,0,0.450632,-1.346275,-1.694892 H,0,3.494784,-0.000039,-0.422007 O,0,1.797154,-1.144053,-0.083153 O,0,1.797216,1.14407,-0.083305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.301 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.3397 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1045 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(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.0003 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.6712 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.3162 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.9483 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 99.483 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 94.184 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5422 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.1304 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.7609 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5412 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.762 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.1316 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.0019 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.6667 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 97.3165 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.9498 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4765 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 94.1932 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.0602 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.1636 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8254 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.323 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.185 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9619 calculate D2E/DX2 analytically ! ! A25 A(9,11,20) 101.6069 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.8262 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 108.0562 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 110.1659 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1838 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.9627 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3241 calculate D2E/DX2 analytically ! ! A32 A(12,14,19) 101.58 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5821 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.5605 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.5622 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8909 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8896 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2936 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.0525 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.5746 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 102.2637 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2497 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.953 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4605 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 107.0487 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 88.5833 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 102.2642 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2481 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9517 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 116.4604 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 104.0267 calculate D2E/DX2 analytically ! ! A52 A(11,20,17) 104.0091 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8406 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 105.8403 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 171.1543 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 5.4563 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -33.2841 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 161.0179 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 66.0196 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) -99.6784 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -89.2931 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 156.1345 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 31.5212 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 66.978 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -47.5944 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) -172.2076 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 169.6467 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 55.0744 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -69.5389 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -57.0998 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 174.1668 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 57.3751 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -178.2319 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 53.0348 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -63.7569 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) 64.5727 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) -64.1607 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 179.0476 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0072 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -165.7514 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 165.7593 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0007 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -171.1561 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) 33.2854 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) -66.0284 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -5.4517 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) -161.0101 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) 99.6761 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) -31.5551 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 89.2555 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -156.1718 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 172.1767 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -67.0127 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 47.56 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) 69.5102 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) -169.6791 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) -55.1065 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) 57.0905 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) -174.1768 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -57.387 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 178.2227 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -53.0446 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 63.7452 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) -64.5793 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) 64.1534 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -179.0568 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,20) -35.5004 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,20) -151.7987 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,20) 90.1767 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0231 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -120.1422 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 124.2032 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) 120.1938 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0285 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -115.6261 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) -124.1527 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 115.6819 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0273 calculate D2E/DX2 analytically ! ! D65 D(9,11,20,17) -19.5839 calculate D2E/DX2 analytically ! ! D66 D(4,12,14,19) 35.5227 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,19) -90.1577 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,19) 151.818 calculate D2E/DX2 analytically ! ! D69 D(12,14,19,16) 19.5548 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,17) 136.1146 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,17) -102.1966 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,17) 17.2473 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -136.1087 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,16) 102.2022 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,16) -17.2425 calculate D2E/DX2 analytically ! ! D76 D(4,16,17,1) 0.006 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,20) 101.5832 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,22) -109.8843 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,1) -101.5635 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) 0.0137 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,22) 148.5462 calculate D2E/DX2 analytically ! ! D82 D(23,16,17,1) 109.8981 calculate D2E/DX2 analytically ! ! D83 D(23,16,17,20) -148.5247 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,22) 0.0078 calculate D2E/DX2 analytically ! ! D85 D(4,16,19,14) -37.0989 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,14) 73.3636 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,14) -140.0991 calculate D2E/DX2 analytically ! ! D88 D(4,16,23,15) 123.7773 calculate D2E/DX2 analytically ! ! D89 D(17,16,23,15) 10.7017 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,15) -141.6481 calculate D2E/DX2 analytically ! ! D91 D(1,17,20,11) 37.1113 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,11) -73.3528 calculate D2E/DX2 analytically ! ! D93 D(22,17,20,11) 140.1165 calculate D2E/DX2 analytically ! ! D94 D(1,17,22,15) -123.7851 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) -10.7139 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) 141.6302 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 -1.102910 -1.366412 0.286928 2 6 0 -0.813663 -0.705794 1.466735 3 6 0 -0.813500 0.705652 1.466781 4 6 0 -1.102745 1.366394 0.287042 5 1 0 -0.964153 -2.445367 0.238315 6 1 0 -0.370398 -1.245478 2.299800 7 1 0 -0.370105 1.245198 2.299866 8 1 0 -0.963787 2.445324 0.238444 9 6 0 -2.082676 -0.778743 -0.707465 10 1 0 -3.087747 -1.139938 -0.449464 11 1 0 -1.882494 -1.171457 -1.713455 12 6 0 -2.082806 0.778919 -0.707170 13 1 0 -3.087817 1.139827 -0.448531 14 1 0 -1.883171 1.172061 -1.713098 15 6 0 2.587357 0.000012 0.207717 16 6 0 0.755766 0.691654 -0.889995 17 6 0 0.755797 -0.691726 -0.889987 18 1 0 2.855198 0.000057 1.267985 19 1 0 0.450387 1.346202 -1.694815 20 1 0 0.450632 -1.346275 -1.694892 21 1 0 3.494784 -0.000039 -0.422007 22 8 0 1.797154 -1.144053 -0.083153 23 8 0 1.797216 1.144070 -0.083305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382760 0.000000 3 C 2.401928 1.411446 0.000000 4 C 2.732806 2.401917 1.382761 0.000000 5 H 1.088926 2.134895 3.385372 3.814591 0.000000 6 H 2.145426 1.087079 2.167295 3.377781 2.458048 7 H 3.377785 2.167307 1.087078 2.145439 4.268859 8 H 3.814582 3.385377 2.134914 1.088927 4.890691 9 C 1.514633 2.518504 2.922598 2.559477 2.218835 10 H 2.129118 3.005288 3.500057 3.280911 2.585892 11 H 2.155758 3.387160 3.844501 3.324257 2.505115 12 C 2.559467 2.922492 2.518446 1.514630 3.541376 13 H 3.280547 3.499477 3.004904 2.129063 4.223189 14 H 3.324569 3.844675 3.387235 2.155781 4.211697 15 C 3.935919 3.694621 3.694455 3.935752 4.312080 16 C 3.012550 3.157554 2.831463 2.301033 3.751281 17 C 2.301113 2.831526 3.157485 3.012546 2.703063 18 H 4.300736 3.741426 3.741220 4.300516 4.650566 19 H 3.701123 3.975413 3.464593 2.518012 4.484853 20 H 2.518235 3.464757 3.975501 3.701299 2.635699 21 H 4.848541 4.756906 4.756767 4.848419 5.128135 22 O 2.932026 3.067668 3.555168 3.853414 3.069459 23 O 3.853612 3.555462 3.067705 2.931955 4.540116 6 7 8 9 10 6 H 0.000000 7 H 2.490676 0.000000 8 H 4.268878 2.458093 0.000000 9 C 3.491902 4.009149 3.541365 0.000000 10 H 3.866985 4.542386 4.223568 1.098724 0.000000 11 H 4.289304 4.922833 4.211299 1.098323 1.746797 12 C 4.009039 3.491851 2.218850 1.557662 2.181360 13 H 4.541736 3.866620 2.586070 2.181345 2.279765 14 H 4.923040 4.289359 2.504991 2.203800 2.897087 15 C 3.830975 3.830686 4.311742 4.822160 5.825648 16 C 3.898143 3.427712 2.702887 3.201896 4.280349 17 C 3.427783 3.898011 3.751188 2.845666 3.894584 18 H 3.608389 3.608010 4.650154 5.375084 6.290295 19 H 4.831919 4.079324 2.635422 3.450603 4.500020 20 H 4.079438 4.831918 4.484929 2.777545 3.756833 21 H 4.888659 4.888412 5.127851 5.638788 6.680557 22 O 3.222892 4.010525 4.539807 3.946682 4.898618 23 O 4.010945 3.222889 3.069189 4.374968 5.404963 11 12 13 14 15 11 H 0.000000 12 C 2.203792 0.000000 13 H 2.897390 1.098725 0.000000 14 H 2.343518 1.098320 1.746809 0.000000 15 C 5.004279 4.822254 5.825585 5.004883 0.000000 16 C 3.333119 2.845792 3.894725 2.805758 2.244564 17 C 2.805142 3.202169 4.280518 3.333971 2.244564 18 H 5.719017 5.375104 6.290066 5.719492 1.093575 19 H 3.432388 2.777466 3.756954 2.340118 3.162040 20 H 2.339740 3.451138 4.500527 3.433509 3.161962 21 H 5.652891 5.638936 6.680616 5.653595 1.104525 22 O 4.024729 4.375078 5.404864 4.643910 1.420532 23 O 4.643201 3.946785 4.898669 4.025203 1.420523 16 17 18 19 20 16 C 0.000000 17 C 1.383380 0.000000 18 H 3.089142 3.089157 0.000000 19 H 1.081399 2.212278 4.046407 0.000000 20 H 2.212266 1.081403 4.046380 2.692477 0.000000 21 H 2.863507 2.863474 1.806971 3.563812 3.563629 22 O 2.259492 1.392841 2.062527 3.257699 2.109909 23 O 1.392856 2.259521 2.062541 2.109922 3.257655 21 22 23 21 H 0.000000 22 O 2.074979 0.000000 23 O 2.074956 2.288123 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 1.102910 1.366412 0.286928 2 6 0 0.813663 0.705794 1.466735 3 6 0 0.813500 -0.705652 1.466781 4 6 0 1.102745 -1.366394 0.287042 5 1 0 0.964153 2.445367 0.238315 6 1 0 0.370398 1.245478 2.299800 7 1 0 0.370105 -1.245198 2.299866 8 1 0 0.963787 -2.445324 0.238444 9 6 0 2.082676 0.778743 -0.707465 10 1 0 3.087747 1.139938 -0.449464 11 1 0 1.882494 1.171457 -1.713455 12 6 0 2.082806 -0.778919 -0.707170 13 1 0 3.087817 -1.139827 -0.448531 14 1 0 1.883171 -1.172061 -1.713098 15 6 0 -2.587357 -0.000012 0.207717 16 6 0 -0.755766 -0.691654 -0.889995 17 6 0 -0.755797 0.691726 -0.889987 18 1 0 -2.855198 -0.000057 1.267985 19 1 0 -0.450387 -1.346202 -1.694815 20 1 0 -0.450632 1.346275 -1.694892 21 1 0 -3.494784 0.000039 -0.422007 22 8 0 -1.797154 1.144053 -0.083153 23 8 0 -1.797216 -1.144070 -0.083305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533830 0.9990799 0.9274561 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084197914888 2.582144279506 0.542215339857 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 2.084197914888 2.582144279506 0.542215339857 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 2.084197914888 2.582144279506 0.542215339857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084197914888 2.582144279506 0.542215339857 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537600368657 1.333757151047 2.771727459518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537600368657 1.333757151047 2.771727459518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537600368657 1.333757151047 2.771727459518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537600368657 1.333757151047 2.771727459518 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.537292489711 -1.333489240327 2.771814386920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.537292489711 -1.333489240327 2.771814386920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.537292489711 -1.333489240327 2.771814386920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.537292489711 -1.333489240327 2.771814386920 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083886393558 -2.582110634818 0.542430768636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.083886393558 -2.582110634818 0.542430768636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.083886393558 -2.582110634818 0.542430768636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083886393558 -2.582110634818 0.542430768636 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.821985073944 4.621073724820 0.450350083359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.821985073944 4.621073724820 0.450350083359 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699950858381 2.353612063366 4.345992160410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.699950858381 2.353612063366 4.345992160410 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.699397426988 -2.353083462416 4.346116882335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.699397426988 -2.353083462416 4.346116882335 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821293941505 -4.620992865787 0.450593858030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821293941505 -4.620992865787 0.450593858030 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935687390162 1.471610914353 -1.336915098602 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 26 SP 3 bf 70 - 73 3.935687390162 1.471610914353 -1.336915098602 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 27 SP 1 bf 74 - 77 3.935687390162 1.471610914353 -1.336915098602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935687390162 1.471610914353 -1.336915098602 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.834996286799 2.154170649179 -0.849363866591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 5.834996286799 2.154170649179 -0.849363866591 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.557398192691 2.213732802137 -3.237960691024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.557398192691 2.213732802137 -3.237960691024 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935933216139 -1.471943673237 -1.336357629393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935933216139 -1.471943673237 -1.336357629393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935933216139 -1.471943673237 -1.336357629393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935933216139 -1.471943673237 -1.336357629393 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835128804115 -2.153960848152 -0.847600752109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835128804115 -2.153960848152 -0.847600752109 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558677780382 -2.214874405280 -3.237286058794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558677780382 -2.214874405280 -3.237286058794 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889395930594 -0.000023244698 0.392528243145 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 -4.889395930594 -0.000023244698 0.392528243145 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 -4.889395930594 -0.000023244698 0.392528243145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889395930594 -0.000023244698 0.392528243145 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428190481390 -1.307037016703 -1.681846809638 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 -1.428190481390 -1.307037016703 -1.681846809638 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 -1.428190481390 -1.307037016703 -1.681846809638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428190481390 -1.307037016703 -1.681846809638 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428249206402 1.307172321005 -1.681831691828 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 -1.428249206402 1.307172321005 -1.681831691828 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 -1.428249206402 1.307172321005 -1.681831691828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428249206402 1.307172321005 -1.681831691828 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.395542067748 -0.000108310158 2.396144390607 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 -5.395542067748 -0.000108310158 2.396144390607 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851107736758 -2.543953445854 -3.202736195907 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 -0.851107736758 -2.543953445854 -3.202736195907 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851570998958 2.544090703215 -3.202881704819 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 -0.851570998958 2.544090703215 -3.202881704819 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.604184446186 0.000073037205 -0.797477656161 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 -6.604184446186 0.000073037205 -0.797477656161 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396128789887 2.161946365492 -0.157136397128 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 -3.396128789887 2.161946365492 -0.157136397128 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 -3.396128789887 2.161946365492 -0.157136397128 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396128789887 2.161946365492 -0.157136397128 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396245715554 -2.161979462871 -0.157423635500 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 -3.396245715554 -2.161979462871 -0.157423635500 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 -3.396245715554 -2.161979462871 -0.157423635500 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396245715554 -2.161979462871 -0.157423635500 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 649.1477785312 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: "H:\3rd year\Transition States\Ex 2\endo-correct-lul-other is exo\B3-TS-BERNY-popgfullprint.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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-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. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-13 9.49D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 407 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 -19.16815 -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 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13383 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31744 0.32868 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47077 0.48269 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57364 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72547 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89109 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05344 1.07608 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14809 1.19963 1.20298 1.25151 1.28999 Alpha virt. eigenvalues -- 1.31435 1.32932 1.39993 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56380 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64400 1.67989 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79213 1.85800 1.87092 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01312 2.01545 2.02324 2.05923 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18378 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27816 2.27960 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41460 2.44861 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55045 2.59078 2.63367 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76764 2.80346 2.88869 2.89672 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13760 4.01193 4.12430 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 2 2S 0.00009 -0.00010 0.00008 -0.00039 -0.00094 3 2PX 0.00002 -0.00004 -0.00004 0.00006 0.00005 4 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 5 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00078 0.00068 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0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23558 182 3PY 0.00000 0.27448 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 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 1.99262 2 2S 0.70375 3 2PX 0.60225 4 2PY 0.72574 5 2PZ 0.69718 6 3S 0.58677 7 3PX 0.33973 8 3PY 0.24541 9 3PZ 0.24616 10 4XX -0.01607 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74877 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70787 33 2PX 0.60698 34 2PY 0.74878 35 2PZ 0.72128 36 3S 0.49776 37 3PX 0.40281 38 3PY 0.20002 39 3PZ 0.21534 40 4XX -0.01974 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60229 49 2PY 0.72573 50 2PZ 0.69716 51 3S 0.58678 52 3PX 0.33967 53 3PY 0.24543 54 3PZ 0.24621 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53316 62 2S 0.34212 63 6 H 1S 0.53326 64 2S 0.34345 65 7 H 1S 0.53326 66 2S 0.34345 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68424 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00714 82 4XZ 0.00535 83 4YZ 0.00751 84 10 H 1S 0.52925 85 2S 0.32173 86 11 H 1S 0.53342 87 2S 0.33924 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58577 94 3PX 0.31162 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32171 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67636 110 2PY 0.53363 111 2PZ 0.77479 112 3S 0.44898 113 3PX 0.18883 114 3PY 0.10121 115 3PZ 0.28841 116 4XX 0.00763 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02512 120 4XZ 0.01631 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75458 126 2PZ 0.64392 127 3S 0.48905 128 3PX 0.27369 129 3PY 0.17606 130 3PZ 0.24784 131 4XX -0.00673 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 0.70368 139 2PX 0.60645 140 2PY 0.75458 141 2PZ 0.64392 142 3S 0.48905 143 3PX 0.27372 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 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31106 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33332 160 22 O 1S 1.99235 161 2S 0.89848 162 2PX 0.90465 163 2PY 0.96623 164 2PZ 1.04400 165 3S 1.01130 166 3PX 0.48636 167 3PY 0.56110 168 3PZ 0.60063 169 4XX 0.00298 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 0.89848 177 2PX 0.90464 178 2PY 0.96622 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48634 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996703 0.567594 -0.040448 -0.023077 0.361728 -0.049076 2 C 0.567594 4.863727 0.513821 -0.040455 -0.038390 0.366953 3 C -0.040448 0.513821 4.863769 0.567569 0.007059 -0.050073 4 C -0.023077 -0.040455 0.567569 4.996773 0.000197 0.005863 5 H 0.361728 -0.038390 0.007059 0.000197 0.610158 -0.007912 6 H -0.049076 0.366953 -0.050073 0.005863 -0.007912 0.612044 7 H 0.005862 -0.050071 0.366955 -0.049078 -0.000146 -0.007056 8 H 0.000197 0.007059 -0.038390 0.361727 -0.000003 -0.000146 9 C 0.371245 -0.024796 -0.030123 -0.035085 -0.053193 0.005622 10 H -0.034285 -0.005802 0.001826 0.002207 -0.000544 -0.000064 11 H -0.037716 0.003488 0.000900 0.001627 -0.001209 -0.000185 12 C -0.035094 -0.030113 -0.024797 0.371231 0.005215 -0.000116 13 H 0.002203 0.001829 -0.005810 -0.034293 -0.000109 -0.000002 14 H 0.001631 0.000899 0.003490 -0.037703 -0.000165 0.000016 15 C 0.001062 0.002093 0.002093 0.001061 -0.000074 0.000109 16 C -0.005100 -0.027138 -0.014275 0.108662 0.000944 0.000247 17 C 0.108662 -0.014276 -0.027138 -0.005098 -0.008922 0.000046 18 H 0.000223 -0.000027 -0.000027 0.000223 0.000003 0.000088 19 H 0.001566 0.001155 -0.000242 -0.025386 -0.000045 0.000012 20 H -0.025378 -0.000242 0.001155 0.001566 0.000007 -0.000105 21 H -0.000104 0.000173 0.000173 -0.000104 0.000000 0.000002 22 O -0.020443 0.001626 0.002496 -0.000064 0.000694 0.000455 23 O -0.000063 0.002493 0.001624 -0.020446 -0.000014 -0.000013 7 8 9 10 11 12 1 C 0.005862 0.000197 0.371245 -0.034285 -0.037716 -0.035094 2 C -0.050071 0.007059 -0.024796 -0.005802 0.003488 -0.030113 3 C 0.366955 -0.038390 -0.030123 0.001826 0.000900 -0.024797 4 C -0.049078 0.361727 -0.035085 0.002207 0.001627 0.371231 5 H -0.000146 -0.000003 -0.053193 -0.000544 -0.001209 0.005215 6 H -0.007056 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 7 H 0.612039 -0.007911 -0.000116 -0.000002 0.000016 0.005622 8 H -0.007911 0.610154 0.005215 -0.000109 -0.000165 -0.053191 9 C -0.000116 0.005215 5.075091 0.368636 0.356904 0.329148 10 H -0.000002 -0.000109 0.368636 0.601480 -0.043453 -0.035152 11 H 0.000016 -0.000165 0.356904 -0.043453 0.625269 -0.028744 12 C 0.005622 -0.053191 0.329148 -0.035152 -0.028744 5.075084 13 H -0.000064 -0.000541 -0.035156 -0.010678 0.004713 0.368643 14 H -0.000185 -0.001214 -0.028745 0.004710 -0.011487 0.356916 15 C 0.000109 -0.000074 0.000003 0.000000 -0.000011 0.000003 16 C 0.000047 -0.008926 -0.008677 0.000388 0.000464 -0.016332 17 C 0.000247 0.000944 -0.016327 0.002106 -0.005292 -0.008676 18 H 0.000088 0.000003 -0.000003 0.000000 -0.000001 -0.000003 19 H -0.000105 0.000007 0.000177 0.000014 -0.000511 -0.002063 20 H 0.000012 -0.000045 -0.002069 -0.000275 0.007916 0.000177 21 H 0.000002 0.000000 0.000003 0.000000 0.000001 0.000003 22 O -0.000013 -0.000014 0.000366 -0.000024 0.000142 0.000172 23 O 0.000455 0.000695 0.000172 -0.000001 -0.000004 0.000367 13 14 15 16 17 18 1 C 0.002203 0.001631 0.001062 -0.005100 0.108662 0.000223 2 C 0.001829 0.000899 0.002093 -0.027138 -0.014276 -0.000027 3 C -0.005810 0.003490 0.002093 -0.014275 -0.027138 -0.000027 4 C -0.034293 -0.037703 0.001061 0.108662 -0.005098 0.000223 5 H -0.000109 -0.000165 -0.000074 0.000944 -0.008922 0.000003 6 H -0.000002 0.000016 0.000109 0.000247 0.000046 0.000088 7 H -0.000064 -0.000185 0.000109 0.000047 0.000247 0.000088 8 H -0.000541 -0.001214 -0.000074 -0.008926 0.000944 0.000003 9 C -0.035156 -0.028745 0.000003 -0.008677 -0.016327 -0.000003 10 H -0.010678 0.004710 0.000000 0.000388 0.002106 0.000000 11 H 0.004713 -0.011487 -0.000011 0.000464 -0.005292 -0.000001 12 C 0.368643 0.356916 0.000003 -0.016332 -0.008676 -0.000003 13 H 0.601469 -0.043447 0.000000 0.002106 0.000388 0.000000 14 H -0.043447 0.625234 -0.000011 -0.005285 0.000463 -0.000001 15 C 0.000000 -0.000011 4.653379 -0.062508 -0.062512 0.370046 16 C 0.002106 -0.005285 -0.062508 4.925769 0.511416 0.005083 17 C 0.000388 0.000463 -0.062512 0.511416 4.925790 0.005085 18 H 0.000000 -0.000001 0.370046 0.005083 0.005085 0.603119 19 H -0.000275 0.007909 0.005512 0.363418 -0.045546 -0.000316 20 H 0.000014 -0.000510 0.005511 -0.045551 0.363416 -0.000316 21 H 0.000000 0.000001 0.344931 0.005054 0.005053 -0.067660 22 O -0.000001 -0.000004 0.265670 -0.040892 0.232650 -0.034091 23 O -0.000024 0.000142 0.265666 0.232660 -0.040895 -0.034090 19 20 21 22 23 1 C 0.001566 -0.025378 -0.000104 -0.020443 -0.000063 2 C 0.001155 -0.000242 0.000173 0.001626 0.002493 3 C -0.000242 0.001155 0.000173 0.002496 0.001624 4 C -0.025386 0.001566 -0.000104 -0.000064 -0.020446 5 H -0.000045 0.000007 0.000000 0.000694 -0.000014 6 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 7 H -0.000105 0.000012 0.000002 -0.000013 0.000455 8 H 0.000007 -0.000045 0.000000 -0.000014 0.000695 9 C 0.000177 -0.002069 0.000003 0.000366 0.000172 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000511 0.007916 0.000001 0.000142 -0.000004 12 C -0.002063 0.000177 0.000003 0.000172 0.000367 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.007909 -0.000510 0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.344931 0.265670 0.265666 16 C 0.363418 -0.045551 0.005054 -0.040892 0.232660 17 C -0.045546 0.363416 0.005053 0.232650 -0.040895 18 H -0.000316 -0.000316 -0.067660 -0.034091 -0.034090 19 H 0.566932 -0.000242 0.000720 0.002096 -0.034865 20 H -0.000242 0.566933 0.000720 -0.034865 0.002095 21 H 0.000720 0.000720 0.685930 -0.050458 -0.050465 22 O 0.002096 -0.034865 -0.050458 8.198853 -0.046006 23 O -0.034865 0.002095 -0.050465 -0.046006 8.198862 Mulliken charges: 1 1 C -0.147893 2 C -0.101599 3 C -0.101607 4 C -0.147917 5 H 0.124720 6 H 0.123292 7 H 0.123295 8 H 0.124727 9 C -0.278294 10 H 0.149020 11 H 0.127339 12 C -0.278300 13 H 0.149033 14 H 0.127347 15 C 0.207938 16 C 0.078425 17 C 0.078413 18 H 0.152571 19 H 0.160078 20 H 0.160074 21 H 0.126027 22 O -0.478344 23 O -0.478344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023174 2 C 0.021693 3 C 0.021687 4 C -0.023190 9 C -0.001934 12 C -0.001920 15 C 0.486535 16 C 0.238503 17 C 0.238487 22 O -0.478344 23 O -0.478344 APT charges: 1 1 C 0.096361 2 C -0.068043 3 C -0.068077 4 C 0.096369 5 H -0.023348 6 H 0.007981 7 H 0.007981 8 H -0.023339 9 C 0.094295 10 H -0.051918 11 H -0.045920 12 C 0.094281 13 H -0.051918 14 H -0.045912 15 C 0.812928 16 C 0.311574 17 C 0.311525 18 H -0.052769 19 H 0.010315 20 H 0.010295 21 H -0.128387 22 O -0.647121 23 O -0.647155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073013 2 C -0.060061 3 C -0.060096 4 C 0.073030 9 C -0.003543 12 C -0.003548 15 C 0.631772 16 C 0.321889 17 C 0.321820 22 O -0.647121 23 O -0.647155 Electronic spatial extent (au): = 1485.1418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5587 YY= -66.3031 ZZ= -62.1439 XY= -0.0002 XZ= -2.8256 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3012 ZZ= 1.8580 XY= -0.0002 XZ= -2.8256 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7659 YYY= 0.0003 ZZZ= -0.9062 XYY= 4.0790 XXY= 0.0007 XXZ= 0.4510 XZZ= -11.0208 YZZ= 0.0001 YYZ= -2.8070 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8626 YYYY= -453.5222 ZZZZ= -374.8313 XXXY= -0.0001 XXXZ= -18.8547 YYYX= 0.0019 YYYZ= 0.0016 ZZZX= -10.3959 ZZZY= 0.0023 XXYY= -281.2152 XXZZ= -255.2240 YYZZ= -134.5026 XXYZ= -0.0032 YYXZ= -1.1880 ZZXY= -0.0015 N-N= 6.491477785312D+02 E-N=-2.463403281229D+03 KE= 4.958693533642D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026206 2 O -19.168149 29.026412 3 O -10.286024 15.888300 4 O -10.237378 15.880864 5 O -10.236770 15.892189 6 O -10.185784 15.881679 7 O -10.185614 15.887776 8 O -10.184995 15.891292 9 O -10.184980 15.885114 10 O -10.169176 15.876564 11 O -10.168687 15.886139 12 O -1.102114 2.290483 13 O -1.006412 2.783785 14 O -0.830582 1.393779 15 O -0.761107 1.732934 16 O -0.735992 1.473511 17 O -0.729960 1.511914 18 O -0.641464 1.871442 19 O -0.607859 1.697378 20 O -0.606736 1.504528 21 O -0.585294 1.405899 22 O -0.528816 1.344171 23 O -0.500665 1.235581 24 O -0.494693 0.988566 25 O -0.470843 1.372448 26 O -0.453099 1.129854 27 O -0.451441 1.558005 28 O -0.439876 1.455824 29 O -0.408475 1.373788 30 O -0.397519 1.222870 31 O -0.388484 1.335474 32 O -0.379539 1.737737 33 O -0.362676 1.576724 34 O -0.351208 2.031308 35 O -0.345834 1.372163 36 O -0.328520 2.080358 37 O -0.322523 1.474097 38 O -0.317249 1.376115 39 O -0.274654 1.485575 40 O -0.196480 1.364443 41 O -0.190504 1.731388 42 V -0.004621 1.485910 43 V 0.015441 1.609512 44 V 0.080999 0.915242 45 V 0.109308 1.687682 46 V 0.112676 1.183760 47 V 0.119641 0.934057 48 V 0.130581 1.027789 49 V 0.133835 1.168715 50 V 0.145651 1.769692 51 V 0.154506 1.476202 52 V 0.169646 1.340443 53 V 0.171657 1.165725 54 V 0.175187 1.480990 55 V 0.180024 1.674225 56 V 0.197236 1.279959 57 V 0.202997 1.210193 58 V 0.212498 2.247290 59 V 0.242900 1.377323 60 V 0.243187 1.426398 61 V 0.247895 1.298371 62 V 0.305766 1.659867 63 V 0.317436 1.461561 64 V 0.328685 1.784279 65 V 0.375851 2.420577 66 V 0.435526 1.974871 67 V 0.470774 1.836011 68 V 0.482687 1.849544 69 V 0.487316 1.723909 70 V 0.505731 1.943405 71 V 0.530406 2.090249 72 V 0.534087 2.107716 73 V 0.546820 2.682748 74 V 0.570175 2.010551 75 V 0.573644 2.105088 76 V 0.582504 1.892879 77 V 0.582923 2.333286 78 V 0.605971 2.037499 79 V 0.626453 1.941532 80 V 0.646686 2.544750 81 V 0.651718 2.585730 82 V 0.680285 2.396494 83 V 0.691775 2.207543 84 V 0.725474 2.419962 85 V 0.738152 2.502952 86 V 0.747137 2.102245 87 V 0.763056 2.595317 88 V 0.804863 2.690005 89 V 0.813047 2.493496 90 V 0.824728 2.636056 91 V 0.835674 2.550278 92 V 0.847805 2.543698 93 V 0.849117 2.717500 94 V 0.859092 2.467631 95 V 0.866606 2.758921 96 V 0.882279 2.477060 97 V 0.888056 2.763380 98 V 0.891086 2.716593 99 V 0.897247 2.421053 100 V 0.904016 2.640532 101 V 0.919505 2.645818 102 V 0.950541 2.581712 103 V 0.962277 2.723133 104 V 0.973366 2.502800 105 V 0.985613 2.701310 106 V 1.011370 2.627291 107 V 1.053442 2.444127 108 V 1.076081 2.863502 109 V 1.120469 2.670203 110 V 1.129661 2.448947 111 V 1.140314 2.491384 112 V 1.148086 2.912349 113 V 1.199627 2.731691 114 V 1.202979 2.410012 115 V 1.251515 2.443022 116 V 1.289988 2.613862 117 V 1.314347 3.088843 118 V 1.329319 2.513758 119 V 1.399927 2.550919 120 V 1.415027 2.593792 121 V 1.441402 2.613759 122 V 1.462976 2.614763 123 V 1.486742 2.665585 124 V 1.533148 2.751285 125 V 1.563802 2.815663 126 V 1.584167 2.784672 127 V 1.629008 2.826488 128 V 1.644001 2.794605 129 V 1.679893 2.875206 130 V 1.732411 2.883802 131 V 1.746854 2.873370 132 V 1.759803 3.108699 133 V 1.792134 3.008171 134 V 1.857999 3.081156 135 V 1.870919 3.167597 136 V 1.893800 3.375279 137 V 1.898637 3.266138 138 V 1.944176 3.272867 139 V 1.961279 3.454080 140 V 1.963133 3.439684 141 V 1.988869 3.731321 142 V 2.013125 3.677730 143 V 2.015452 3.676231 144 V 2.023241 3.500438 145 V 2.059228 3.569070 146 V 2.077814 3.498386 147 V 2.098821 3.469822 148 V 2.113572 3.535451 149 V 2.181285 3.674314 150 V 2.183785 3.631677 151 V 2.237829 3.551406 152 V 2.261884 3.625904 153 V 2.278161 3.580734 154 V 2.279602 3.533926 155 V 2.316276 3.724456 156 V 2.318621 3.591511 157 V 2.372391 3.754119 158 V 2.414599 3.847223 159 V 2.448610 3.809340 160 V 2.459893 3.794981 161 V 2.464075 3.874472 162 V 2.482333 3.840207 163 V 2.510879 4.035290 164 V 2.550453 3.953321 165 V 2.590784 4.382925 166 V 2.633668 4.414826 167 V 2.648738 4.252916 168 V 2.674132 4.230563 169 V 2.691915 4.389566 170 V 2.701497 4.314856 171 V 2.754741 4.306792 172 V 2.767636 4.287715 173 V 2.803461 4.638507 174 V 2.888686 4.501920 175 V 2.896716 4.660022 176 V 2.943400 4.756913 177 V 3.132763 4.935544 178 V 3.137597 4.878501 179 V 4.011931 10.923983 180 V 4.124304 10.774082 181 V 4.127735 10.127398 182 V 4.223130 10.317952 183 V 4.288341 10.231800 184 V 4.360763 10.435610 185 V 4.379908 10.329707 186 V 4.448622 10.394561 187 V 4.509002 10.502710 188 V 4.603255 10.567478 189 V 4.870945 11.529638 Total kinetic energy from orbitals= 4.958693533642D+02 Exact polarizability: 113.351 0.001 96.187 1.767 -0.001 95.220 Approx polarizability: 162.467 0.002 176.003 16.884 -0.003 166.126 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 --- -520.8728 -6.4758 -4.8052 -4.6467 -0.0006 -0.0003 Low frequencies --- 0.0009 65.8633 110.9811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1856823 6.7616920 5.4656099 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 -- -520.8728 65.8529 110.9804 Red. masses -- 7.0578 3.4206 2.2863 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5115 0.3406 1.2907 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 4 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 5 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 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 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 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 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 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 -- 131.8784 162.6327 167.5510 Red. masses -- 4.4007 2.6036 4.6628 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0802 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 2 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 4 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 5 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 6 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 11 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 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 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 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 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 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 -- 232.5573 264.5629 391.1289 Red. masses -- 4.1725 4.1080 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7801 3.5634 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 4 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 5 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 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 0.12 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 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 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 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 -- 527.5188 549.2848 582.5615 Red. masses -- 3.2831 5.4811 3.8359 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0228 0.0083 1.1348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 2 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 3 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 4 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 5 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 6 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 7 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 8 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 10 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 11 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 12 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 13 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 14 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 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 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 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 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 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 -- 597.3744 700.9890 744.6286 Red. masses -- 5.4916 1.1696 6.5814 Frc consts -- 1.1546 0.3386 2.1501 IR Inten -- 2.4072 19.8411 1.5298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 3 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 4 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 5 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 6 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 7 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 8 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 9 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 11 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 12 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 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 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 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 -- 781.1930 817.5813 818.3706 Red. masses -- 1.1467 1.6015 1.5545 Frc consts -- 0.4123 0.6307 0.6134 IR Inten -- 15.4462 1.0297 26.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 2 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 3 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 4 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 5 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 6 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 8 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 9 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 11 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 12 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 14 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 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 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5997 849.3883 866.8571 Red. masses -- 1.9913 1.6198 3.8490 Frc consts -- 0.8231 0.6885 1.7041 IR Inten -- 0.6361 1.7960 11.9638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 2 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 4 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 5 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 11 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 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 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 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 -- 925.8613 961.4535 961.7364 Red. masses -- 2.1421 1.2948 1.7616 Frc consts -- 1.0819 0.7052 0.9600 IR Inten -- 0.6571 0.1789 0.7971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 2 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 3 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 4 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 5 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 6 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 7 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.53 0.12 -0.32 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 9 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 10 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 12 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 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 0.00 0.00 0.00 0.00 -0.03 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 0.01 -0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 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 -- 972.1114 1008.1289 1016.8885 Red. masses -- 3.5433 1.7771 5.8216 Frc consts -- 1.9729 1.0642 3.5468 IR Inten -- 62.0179 6.3562 2.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 4 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 5 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 6 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 7 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 8 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 9 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 10 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 11 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 12 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 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 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 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 0.24 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 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 -- 1024.9455 1051.8559 1072.3645 Red. masses -- 2.8540 2.0157 1.8901 Frc consts -- 1.7664 1.3140 1.2806 IR Inten -- 4.6109 5.3946 82.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 2 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 3 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 4 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 5 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 11 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 15 6 0.03 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 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 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 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 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 -- 1080.2309 1111.3672 1163.9577 Red. masses -- 3.0200 1.7463 1.5056 Frc consts -- 2.0763 1.2708 1.2018 IR Inten -- 1.4099 4.7955 9.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 6 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 7 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 8 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 11 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 12 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 14 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 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 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 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 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 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 -- 1187.6666 1191.3336 1198.8829 Red. masses -- 1.1783 1.1627 1.9798 Frc consts -- 0.9793 0.9723 1.6766 IR Inten -- 65.0336 0.0073 235.9892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 2 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 3 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 4 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 5 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 6 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.12 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.12 8 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 9 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 11 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 12 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 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 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 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 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 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 -- 1212.5408 1233.9247 1290.5952 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3199 4.8063 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 7 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 10 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 11 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 14 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 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 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 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 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 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 -- 1305.0202 1324.0257 1370.2922 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5262 9.8611 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 5 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 6 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 8 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.02 -0.06 -0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 11 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 12 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 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 0.15 0.00 0.00 0.00 0.00 0.00 0.01 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 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 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 -- 1405.1412 1459.6627 1461.3008 Red. masses -- 1.5824 1.3464 2.8440 Frc consts -- 1.8408 1.6901 3.5782 IR Inten -- 2.7881 5.4403 58.7723 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 2 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 3 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 4 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 5 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 8 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 11 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -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 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 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 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 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 -- 1483.5628 1518.1624 1539.0126 Red. masses -- 1.8469 1.0984 1.2154 Frc consts -- 2.3950 1.4916 1.6962 IR Inten -- 9.6999 0.8047 9.8867 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 2 6 -0.02 0.12 0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.02 -0.12 0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 4 6 0.06 0.00 -0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 5 1 -0.22 -0.01 0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 6 1 -0.07 -0.25 0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 7 1 -0.07 0.25 0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 8 1 -0.22 0.01 0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 9 6 -0.01 -0.03 0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 -0.06 0.07 0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 11 1 -0.11 0.10 0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 6 -0.01 0.03 0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 -0.06 -0.07 0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 -0.11 -0.10 0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 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 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 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 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.03 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 -- 1568.9971 1573.4970 1613.1740 Red. masses -- 2.6993 1.2337 3.8029 Frc consts -- 3.9151 1.7996 5.8308 IR Inten -- 18.6540 1.2107 1.7828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 2 6 0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 3 6 0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 0.12 0.21 4 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 5 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 6 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 7 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 8 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 9 6 -0.02 0.02 0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 10 1 0.06 0.04 -0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 11 1 0.31 0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 12 6 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 0.01 0.03 13 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 14 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 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 0.38 0.00 0.12 0.66 0.00 0.19 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 0.23 0.00 -0.35 0.38 0.00 -0.57 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 -- 2966.7426 3016.4982 3032.3251 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.7059 36.2190 76.4773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.15 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 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 0.02 0.00 -0.16 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 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 3033.4127 3058.2793 3111.3933 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2501 IR Inten -- 3.7466 54.7793 40.9783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.22 0.00 0.96 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 0.12 0.00 0.07 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 -- 3160.3544 3163.3338 3182.7966 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9885 2.4087 29.7014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 3 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 4 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 5 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 -0.04 0.31 -0.02 6 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 -0.26 0.31 0.49 7 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 0.26 0.31 -0.49 8 1 0.09 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 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 -- 3198.6272 3240.2603 3259.6432 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2848 0.3577 8.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -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 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 923.905461806.403291945.90467 X 0.99964 0.00000 -0.02685 Y 0.00000 1.00000 -0.00001 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95338 0.99908 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38759 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.75 159.68 189.74 233.99 241.07 (Kelvin) 334.60 380.65 562.75 758.98 790.30 838.18 859.49 1008.57 1071.35 1123.96 1176.32 1177.45 1205.12 1222.08 1247.21 1332.11 1383.32 1383.72 1398.65 1450.47 1463.07 1474.67 1513.38 1542.89 1554.21 1599.01 1674.67 1708.79 1714.06 1724.92 1744.57 1775.34 1856.88 1877.63 1904.98 1971.54 2021.68 2100.13 2102.48 2134.51 2184.29 2214.29 2257.43 2263.91 2320.99 4268.48 4340.06 4362.83 4364.40 4400.18 4476.60 4547.04 4551.33 4579.33 4602.11 4662.01 4689.89 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 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= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.637 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 25.105 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.921 2.918 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 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 0.133282D-72 -72.875230 -167.801417 Total V=0 0.126585D+17 16.102383 37.077107 Vib (Bot) 0.280261D-86 -86.552437 -199.294352 Vib (Bot) 1 0.313358D+01 0.496041 1.142177 Vib (Bot) 2 0.184509D+01 0.266018 0.612529 Vib (Bot) 3 0.154513D+01 0.188964 0.435106 Vib (Bot) 4 0.124207D+01 0.094145 0.216777 Vib (Bot) 5 0.120373D+01 0.080529 0.185424 Vib (Bot) 6 0.845973D+00 -0.072644 -0.167268 Vib (Bot) 7 0.732502D+00 -0.135191 -0.311290 Vib (Bot) 8 0.458636D+00 -0.338531 -0.779497 Vib (Bot) 9 0.303872D+00 -0.517309 -1.191148 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260901D+00 -0.583524 -1.343613 Vib (Bot) 12 0.250635D+00 -0.600958 -1.383758 Vib (V=0) 0.266180D+03 2.425175 5.584173 Vib (V=0) 1 0.367322D+01 0.565047 1.301069 Vib (V=0) 2 0.241164D+01 0.382312 0.880307 Vib (V=0) 3 0.212401D+01 0.327157 0.753307 Vib (V=0) 4 0.183893D+01 0.264565 0.609183 Vib (V=0) 5 0.180344D+01 0.256102 0.589697 Vib (V=0) 6 0.148268D+01 0.171049 0.393855 Vib (V=0) 7 0.138688D+01 0.142039 0.327058 Vib (V=0) 8 0.117849D+01 0.071326 0.164233 Vib (V=0) 9 0.108510D+01 0.035469 0.081669 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106398D+01 0.026932 0.062013 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809628 13.377164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010658 -0.000000402 -0.000001993 2 6 0.000004064 0.000002580 0.000002602 3 6 -0.000003335 -0.000000995 0.000002944 4 6 -0.000003430 -0.000000997 0.000001640 5 1 0.000001022 -0.000000339 -0.000001884 6 1 -0.000002467 -0.000000630 -0.000000032 7 1 -0.000000816 -0.000000472 -0.000000410 8 1 -0.000001924 -0.000000028 0.000001198 9 6 0.000002356 -0.000000974 -0.000003280 10 1 0.000000285 0.000001566 -0.000000135 11 1 -0.000000632 -0.000001433 -0.000000622 12 6 -0.000001035 0.000000758 0.000000624 13 1 0.000000082 0.000000344 -0.000002504 14 1 0.000001597 -0.000000589 -0.000001044 15 6 0.000002038 -0.000004652 -0.000000956 16 6 0.000006513 0.000005630 -0.000006749 17 6 0.000004508 -0.000000176 -0.000003041 18 1 -0.000001062 0.000000847 0.000000836 19 1 0.000007057 -0.000001791 -0.000002839 20 1 -0.000004368 -0.000000390 0.000003272 21 1 -0.000000331 -0.000000689 0.000001659 22 8 0.000009068 0.000001229 0.000005498 23 8 -0.000008534 0.000001602 0.000005214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010658 RMS 0.000003243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006938 RMS 0.000001348 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 0.00321 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01456 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 0.12363 0.13155 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28155 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32659 Eigenvalues --- 0.32770 0.33123 0.34546 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40533 Eigenvalues --- 0.42063 0.42959 0.43984 Eigenvectors required to have negative eigenvalues: R4 R11 D83 D81 D96 1 -0.54417 -0.54414 0.16000 -0.15998 -0.14213 D90 D30 D3 D9 D35 1 0.14211 0.12528 -0.12527 0.11900 -0.11899 Angle between quadratic step and forces= 76.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018757 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R4 4.34847 0.00000 0.00000 -0.00015 -0.00015 4.34832 R5 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34832 0.00001 0.00000 0.00000 0.00000 4.34832 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42147 0.00000 0.00000 0.00052 0.00052 4.42199 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 4.42218 0.00000 0.00000 -0.00019 -0.00019 4.42199 R19 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R20 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R21 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.61421 0.00000 0.00000 0.00004 0.00004 2.61425 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R25 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63209 0.00001 0.00000 0.00004 0.00004 2.63212 A1 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A2 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A3 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A4 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A5 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73626 A6 1.64382 0.00000 0.00000 0.00011 0.00011 1.64394 A7 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A8 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A9 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A10 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A13 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A14 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A15 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A16 2.02371 0.00000 0.00000 -0.00002 -0.00002 2.02368 A17 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A18 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A19 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A20 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A23 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A24 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A25 1.77337 0.00000 0.00000 -0.00026 -0.00026 1.77312 A26 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A27 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A28 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A29 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A31 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A32 1.77291 0.00000 0.00000 0.00021 0.00021 1.77312 A33 1.93002 0.00000 0.00000 0.00002 0.00002 1.93005 A34 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A35 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A36 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A37 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A38 1.87263 0.00000 0.00000 -0.00002 -0.00002 1.87260 A39 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A40 1.54592 0.00000 0.00000 0.00013 0.00013 1.54605 A41 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A42 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A43 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A44 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A45 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A46 1.54607 0.00000 0.00000 -0.00002 -0.00002 1.54605 A47 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A48 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A49 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A50 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A51 1.81561 0.00000 0.00000 -0.00020 -0.00020 1.81541 A52 1.81530 0.00000 0.00000 0.00011 0.00011 1.81541 A53 1.84727 0.00000 0.00000 -0.00005 -0.00005 1.84721 A54 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 D1 2.98721 0.00000 0.00000 0.00004 0.00004 2.98724 D2 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D3 -0.58092 0.00000 0.00000 -0.00004 -0.00004 -0.58096 D4 2.81029 0.00000 0.00000 -0.00011 -0.00011 2.81018 D5 1.15226 0.00000 0.00000 0.00008 0.00008 1.15234 D6 -1.73972 0.00000 0.00000 0.00002 0.00002 -1.73970 D7 -1.55846 0.00000 0.00000 0.00037 0.00037 -1.55809 D8 2.72506 0.00000 0.00000 0.00037 0.00037 2.72543 D9 0.55015 0.00000 0.00000 0.00033 0.00033 0.55048 D10 1.16899 0.00000 0.00000 0.00030 0.00030 1.16928 D11 -0.83068 0.00000 0.00000 0.00029 0.00029 -0.83039 D12 -3.00559 0.00000 0.00000 0.00025 0.00025 -3.00534 D13 2.96089 0.00000 0.00000 0.00030 0.00030 2.96120 D14 0.96123 0.00000 0.00000 0.00030 0.00030 0.96153 D15 -1.21368 0.00000 0.00000 0.00026 0.00026 -1.21342 D16 -0.99658 0.00000 0.00000 0.00007 0.00007 -0.99651 D17 3.03978 0.00000 0.00000 0.00008 0.00008 3.03987 D18 1.00138 0.00000 0.00000 0.00006 0.00006 1.00145 D19 -3.11073 0.00000 0.00000 0.00008 0.00008 -3.11066 D20 0.92563 0.00000 0.00000 0.00009 0.00009 0.92572 D21 -1.11277 0.00000 0.00000 0.00007 0.00007 -1.11270 D22 1.12701 0.00000 0.00000 0.00005 0.00005 1.12706 D23 -1.11981 0.00000 0.00000 0.00007 0.00007 -1.11975 D24 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D25 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D26 -2.89291 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D27 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D30 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D31 -1.15241 0.00000 0.00000 0.00007 0.00007 -1.15234 D32 -0.09515 0.00000 0.00000 -0.00005 -0.00005 -0.09520 D33 -2.81016 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D34 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D35 -0.55074 0.00000 0.00000 0.00027 0.00027 -0.55048 D36 1.55780 0.00000 0.00000 0.00029 0.00029 1.55809 D37 -2.72571 0.00000 0.00000 0.00029 0.00029 -2.72542 D38 3.00505 0.00000 0.00000 0.00029 0.00029 3.00534 D39 -1.16959 0.00000 0.00000 0.00031 0.00031 -1.16928 D40 0.83008 0.00000 0.00000 0.00031 0.00031 0.83039 D41 1.21318 0.00000 0.00000 0.00024 0.00024 1.21342 D42 -2.96146 0.00000 0.00000 0.00026 0.00026 -2.96120 D43 -0.96179 0.00000 0.00000 0.00026 0.00026 -0.96153 D44 0.99642 0.00000 0.00000 0.00009 0.00009 0.99651 D45 -3.03996 0.00000 0.00000 0.00009 0.00009 -3.03987 D46 -1.00159 0.00000 0.00000 0.00014 0.00014 -1.00145 D47 3.11057 0.00000 0.00000 0.00008 0.00008 3.11066 D48 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D49 1.11256 0.00000 0.00000 0.00013 0.00013 1.11270 D50 -1.12712 0.00000 0.00000 0.00006 0.00006 -1.12706 D51 1.11969 0.00000 0.00000 0.00006 0.00006 1.11975 D52 -3.12513 0.00000 0.00000 0.00011 0.00011 -3.12502 D53 -0.61960 0.00000 0.00000 -0.00020 -0.00020 -0.61980 D54 -2.64939 0.00000 0.00000 -0.00017 -0.00017 -2.64956 D55 1.57388 0.00000 0.00000 -0.00017 -0.00017 1.57371 D56 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D57 -2.09688 0.00000 0.00000 -0.00044 -0.00044 -2.09732 D58 2.16775 0.00000 0.00000 -0.00044 -0.00044 2.16732 D59 2.09778 0.00000 0.00000 -0.00046 -0.00046 2.09732 D60 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D61 -2.01806 0.00000 0.00000 -0.00049 -0.00049 -2.01855 D62 -2.16687 0.00000 0.00000 -0.00044 -0.00044 -2.16732 D63 2.01903 0.00000 0.00000 -0.00048 -0.00048 2.01855 D64 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D65 -0.34180 0.00000 0.00000 0.00031 0.00031 -0.34149 D66 0.61999 0.00000 0.00000 -0.00019 -0.00019 0.61980 D67 -1.57355 0.00000 0.00000 -0.00016 -0.00016 -1.57371 D68 2.64972 0.00000 0.00000 -0.00016 -0.00016 2.64956 D69 0.34129 0.00000 0.00000 0.00020 0.00020 0.34149 D70 2.37565 0.00000 0.00000 0.00039 0.00039 2.37604 D71 -1.78367 0.00000 0.00000 0.00042 0.00042 -1.78325 D72 0.30102 0.00000 0.00000 0.00042 0.00042 0.30144 D73 -2.37554 0.00000 0.00000 -0.00049 -0.00049 -2.37604 D74 1.78376 0.00000 0.00000 -0.00052 -0.00052 1.78325 D75 -0.30094 0.00000 0.00000 -0.00050 -0.00050 -0.30144 D76 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D77 1.77296 0.00000 0.00000 -0.00011 -0.00011 1.77285 D78 -1.91784 0.00000 0.00000 -0.00010 -0.00010 -1.91794 D79 -1.77262 0.00000 0.00000 -0.00023 -0.00023 -1.77285 D80 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D81 2.59262 0.00000 0.00000 -0.00023 -0.00023 2.59239 D82 1.91808 0.00000 0.00000 -0.00014 -0.00014 1.91794 D83 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59240 D84 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D85 -0.64750 0.00000 0.00000 -0.00008 -0.00008 -0.64757 D86 1.28044 0.00000 0.00000 -0.00003 -0.00003 1.28041 D87 -2.44519 0.00000 0.00000 -0.00014 -0.00014 -2.44533 D88 2.16032 0.00000 0.00000 0.00033 0.00033 2.16065 D89 0.18678 0.00000 0.00000 0.00039 0.00039 0.18717 D90 -2.47223 0.00000 0.00000 0.00049 0.00049 -2.47174 D91 0.64771 0.00000 0.00000 -0.00014 -0.00014 0.64757 D92 -1.28025 0.00000 0.00000 -0.00016 -0.00016 -1.28041 D93 2.44549 0.00000 0.00000 -0.00017 -0.00017 2.44533 D94 -2.16046 0.00000 0.00000 -0.00020 -0.00020 -2.16065 D95 -0.18699 0.00000 0.00000 -0.00017 -0.00017 -0.18717 D96 2.47191 0.00000 0.00000 -0.00017 -0.00017 2.47174 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000896 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-5.520261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(11,20) 2.3397 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3401 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1045 -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(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0003 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6712 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.3162 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.9483 -DE/DX = 0.0 ! ! A5 A(5,1,17) 99.483 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5422 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1304 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.7609 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5412 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.762 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.1316 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.0019 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.6667 -DE/DX = 0.0 ! ! A15 A(3,4,16) 97.3165 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.9498 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4765 -DE/DX = 0.0 ! ! A18 A(12,4,16) 94.1932 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.0602 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1636 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.8254 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.323 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.185 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9619 -DE/DX = 0.0 ! ! A25 A(9,11,20) 101.6069 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.8262 -DE/DX = 0.0 ! ! A27 A(4,12,13) 108.0562 -DE/DX = 0.0 ! ! A28 A(4,12,14) 110.1659 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1838 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.9627 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3241 -DE/DX = 0.0 ! ! A32 A(12,14,19) 101.58 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5821 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.5605 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.5622 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8909 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8896 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2936 -DE/DX = 0.0 ! ! A39 A(4,16,17) 107.0525 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.5746 -DE/DX = 0.0 ! ! A41 A(4,16,23) 102.2637 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2497 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.953 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4605 -DE/DX = 0.0 ! ! A45 A(1,17,16) 107.0487 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.5833 -DE/DX = 0.0 ! ! A47 A(1,17,22) 102.2642 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2481 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9517 -DE/DX = 0.0 ! ! A50 A(20,17,22) 116.4604 -DE/DX = 0.0 ! ! A51 A(14,19,16) 104.0267 -DE/DX = 0.0 ! ! A52 A(11,20,17) 104.0091 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8406 -DE/DX = 0.0 ! ! A54 A(15,23,16) 105.8403 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.1543 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 5.4563 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -33.2841 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 161.0179 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 66.0196 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) -99.6784 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -89.2931 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 156.1345 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 31.5212 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 66.978 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -47.5944 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -172.2076 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 169.6467 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 55.0744 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -69.5389 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -57.0998 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 174.1668 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 57.3751 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -178.2319 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 53.0348 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -63.7569 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) 64.5727 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) -64.1607 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 179.0476 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0072 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -165.7514 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 165.7593 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0007 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -171.1561 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 33.2854 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -66.0284 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -5.4517 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -161.0101 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 99.6761 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -31.5551 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 89.2555 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -156.1718 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 172.1767 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -67.0127 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 47.56 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 69.5102 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -169.6791 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -55.1065 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) 57.0905 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) -174.1768 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -57.387 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) 178.2227 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -53.0446 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 63.7452 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) -64.5793 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) 64.1534 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -179.0568 -DE/DX = 0.0 ! ! D53 D(1,9,11,20) -35.5004 -DE/DX = 0.0 ! ! D54 D(10,9,11,20) -151.7987 -DE/DX = 0.0 ! ! D55 D(12,9,11,20) 90.1767 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 0.0231 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -120.1422 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 124.2032 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) 120.1938 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0285 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -115.6261 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) -124.1527 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 115.6819 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0273 -DE/DX = 0.0 ! ! D65 D(9,11,20,17) -19.5839 -DE/DX = 0.0 ! ! D66 D(4,12,14,19) 35.5227 -DE/DX = 0.0 ! ! D67 D(9,12,14,19) -90.1577 -DE/DX = 0.0 ! ! D68 D(13,12,14,19) 151.818 -DE/DX = 0.0 ! ! D69 D(12,14,19,16) 19.5548 -DE/DX = 0.0 ! ! D70 D(18,15,22,17) 136.1146 -DE/DX = 0.0 ! ! D71 D(21,15,22,17) -102.1966 -DE/DX = 0.0 ! ! D72 D(23,15,22,17) 17.2473 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -136.1087 -DE/DX = 0.0 ! ! D74 D(21,15,23,16) 102.2022 -DE/DX = 0.0 ! ! D75 D(22,15,23,16) -17.2425 -DE/DX = 0.0 ! ! D76 D(4,16,17,1) 0.006 -DE/DX = 0.0 ! ! D77 D(4,16,17,20) 101.5832 -DE/DX = 0.0 ! ! D78 D(4,16,17,22) -109.8843 -DE/DX = 0.0 ! ! D79 D(19,16,17,1) -101.5635 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) 0.0137 -DE/DX = 0.0 ! ! D81 D(19,16,17,22) 148.5462 -DE/DX = 0.0 ! ! D82 D(23,16,17,1) 109.8981 -DE/DX = 0.0 ! ! D83 D(23,16,17,20) -148.5247 -DE/DX = 0.0 ! ! D84 D(23,16,17,22) 0.0078 -DE/DX = 0.0 ! ! D85 D(4,16,19,14) -37.0989 -DE/DX = 0.0 ! ! D86 D(17,16,19,14) 73.3636 -DE/DX = 0.0 ! ! D87 D(23,16,19,14) -140.0991 -DE/DX = 0.0 ! ! D88 D(4,16,23,15) 123.7773 -DE/DX = 0.0 ! ! D89 D(17,16,23,15) 10.7017 -DE/DX = 0.0 ! ! D90 D(19,16,23,15) -141.6481 -DE/DX = 0.0 ! ! D91 D(1,17,20,11) 37.1113 -DE/DX = 0.0 ! ! D92 D(16,17,20,11) -73.3528 -DE/DX = 0.0 ! ! D93 D(22,17,20,11) 140.1165 -DE/DX = 0.0 ! ! D94 D(1,17,22,15) -123.7851 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) -10.7139 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) 141.6302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C9H12O2|AC4515|08- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.10291,-1.366412,0.286928|C,- 0.813663,-0.705794,1.466735|C,-0.8135,0.705652,1.466781|C,-1.102745,1. 366394,0.287042|H,-0.964153,-2.445367,0.238315|H,-0.370398,-1.245478,2 .2998|H,-0.370105,1.245198,2.299866|H,-0.963787,2.445324,0.238444|C,-2 .082676,-0.778743,-0.707465|H,-3.087747,-1.139938,-0.449464|H,-1.88249 4,-1.171457,-1.713455|C,-2.082806,0.778919,-0.70717|H,-3.087817,1.1398 27,-0.448531|H,-1.883171,1.172061,-1.713098|C,2.587357,0.000012,0.2077 17|C,0.755766,0.691654,-0.889995|C,0.755797,-0.691726,-0.889987|H,2.85 5198,0.000057,1.267985|H,0.450387,1.346202,-1.694815|H,0.450632,-1.346 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Job cpu time: 0 days 0 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:50:09 2018.