Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9576. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40248 0.26316 0. C -0.40248 1.60453 0. C -0.27935 2.23622 -1.37082 C 1.0369 1.70712 -2.00636 C 1.0369 0.16057 -2.00636 C -0.27935 -0.36853 -1.37082 H -0.48028 -0.37575 0.865 H -0.48028 2.24343 0.865 H -0.29633 3.34228 -1.32517 H 1.15299 2.09923 -3.03048 H 1.15299 -0.23154 -3.03048 H -0.29633 -1.4746 -1.32517 H 1.89837 -0.22204 -1.43078 H 1.89837 2.08972 -1.43078 C -3.32893 0.93384 -1.13436 C -1.43112 1.7132 -2.27226 C -1.43112 0.15448 -2.27226 H -4.3919 0.93384 -1.41022 H -1.40826 2.16757 -3.28042 H -1.40826 -0.29989 -3.28042 H -3.11023 0.93384 -0.05732 O -2.72609 -0.2182 -1.7531 O -2.72609 2.08589 -1.7531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5465 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1027 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1045 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5545 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1027 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1045 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5533 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.099 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.44 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.44 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5587 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4441 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4441 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6535 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.34 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0065 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6535 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3399 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0066 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.275 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.2196 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.9406 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7088 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0206 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 110.4227 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8997 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.3536 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2374 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8289 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.2685 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.1821 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8997 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8289 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.2686 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.3536 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2373 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.1821 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.2749 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2196 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.9406 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7088 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0206 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 110.4227 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0266 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 107.295 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 107.295 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.7424 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.7424 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.271 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.6769 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 112.045 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 111.6786 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2551 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9561 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8982 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.6769 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 112.045 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 111.6786 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2551 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9561 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.8981 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8703 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.8703 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9926 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9927 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.6604 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.2828 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -56.6881 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.3463 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7105 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 123.3052 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.6605 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.2827 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 56.6881 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.3464 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7105 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -123.3051 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7498 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 177.2723 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.3499 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.1212 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.3563 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.0215 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -61.5425 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 60.98 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 177.3578 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -53.7668 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 178.2454 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 62.1518 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 61.3951 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -66.5927 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 177.3137 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -177.4361 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 54.5761 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -61.5174 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 122.2409 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.4783 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -122.2408 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 117.2808 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.4783 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -117.2808 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7498 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.1213 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 61.5425 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -177.2723 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.3563 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -60.98 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.35 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.0215 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -177.3577 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 53.7669 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -178.2454 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -62.1519 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -61.395 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 66.5927 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -177.3138 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 177.4361 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -54.5761 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 61.5174 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 138.9685 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -94.1606 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 24.434 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -138.9685 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 94.1606 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -24.434 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -126.7503 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 120.1052 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 126.7503 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -113.1445 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -120.1051 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 113.1445 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -103.8826 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 14.8836 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 135.157 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 103.8826 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -14.8837 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -135.157 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402477 0.263158 0.000000 2 6 0 -0.402476 1.604527 -0.000001 3 6 0 -0.279350 2.236217 -1.370817 4 6 0 1.036897 1.707116 -2.006362 5 6 0 1.036897 0.160568 -2.006361 6 6 0 -0.279351 -0.368533 -1.370816 7 1 0 -0.480282 -0.375745 0.864998 8 1 0 -0.480282 2.243430 0.864998 9 1 0 -0.296332 3.342284 -1.325170 10 1 0 1.152991 2.099227 -3.030476 11 1 0 1.152991 -0.231544 -3.030476 12 1 0 -0.296333 -1.474600 -1.325169 13 1 0 1.898370 -0.222038 -1.430780 14 1 0 1.898371 2.089721 -1.430781 15 6 0 -3.328934 0.933842 -1.134358 16 6 0 -1.431117 1.713200 -2.272259 17 6 0 -1.431117 0.154484 -2.272258 18 1 0 -4.391902 0.933842 -1.410218 19 1 0 -1.408264 2.167569 -3.280424 20 1 0 -1.408264 -0.299886 -3.280423 21 1 0 -3.110233 0.933842 -0.057315 22 8 0 -2.726092 -0.218203 -1.753100 23 8 0 -2.726092 2.085887 -1.753100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341369 0.000000 3 C 2.405673 1.514374 0.000000 4 C 2.860472 2.471397 1.554468 0.000000 5 C 2.471398 2.860471 2.538649 1.546548 0.000000 6 C 1.514374 2.405672 2.604750 2.538650 1.554469 7 H 1.078180 2.162349 3.444066 3.858089 3.291529 8 H 2.162349 1.078181 2.244837 3.291531 3.858089 9 H 3.353857 2.187953 1.107139 2.217047 3.516367 10 H 3.869679 3.442090 2.196551 1.102741 2.195607 11 H 3.442092 3.869679 3.300896 2.195607 1.102743 12 H 2.187954 3.353857 3.711137 3.516368 2.217047 13 H 2.752534 3.267623 3.284673 2.189764 1.104453 14 H 3.267624 2.752534 2.183466 1.104453 2.189763 15 C 3.209476 3.209477 3.324463 4.518719 4.518719 16 C 2.885114 2.496611 1.553291 2.482304 2.927877 17 C 2.496611 2.885113 2.544165 2.927876 2.482304 18 H 4.284162 4.284163 4.314026 5.515904 5.515904 19 H 3.924229 3.477039 2.219405 2.795365 3.410294 20 H 3.477039 3.924228 3.369401 3.410293 2.795365 21 H 2.790169 2.790170 3.381622 4.647088 4.647087 22 O 2.950297 3.434369 3.486670 4.234511 3.790474 23 O 3.434369 2.950297 2.480985 3.790474 4.234511 6 7 8 9 10 6 C 0.000000 7 H 2.244836 0.000000 8 H 3.444066 2.619175 0.000000 9 H 3.711137 4.319075 2.457265 0.000000 10 H 3.300896 4.895690 4.226475 2.560038 0.000000 11 H 2.196552 4.226475 4.895691 4.216735 2.330771 12 H 1.107139 2.457265 4.319076 4.816884 4.216735 13 H 2.183466 3.309412 4.123968 4.187154 2.915971 14 H 3.284674 4.123968 3.309414 2.529187 1.764853 15 C 3.324462 3.718502 3.718503 3.877329 5.004102 16 C 2.544165 3.887179 3.320785 2.199688 2.720574 17 C 1.553290 3.320784 3.887179 3.513799 3.321827 18 H 4.314025 4.710881 4.710881 4.752002 5.893148 19 H 3.369401 4.951174 4.248697 2.537591 2.574329 20 H 2.219404 4.248696 4.951174 4.280749 3.518273 21 H 3.381621 3.079338 3.079338 3.914855 5.326621 22 O 2.480984 3.452958 4.237657 4.331735 4.695685 23 O 3.486669 4.237656 3.452958 2.768644 4.084012 11 12 13 14 15 11 H 0.000000 12 H 2.560039 0.000000 13 H 1.764853 2.529187 0.000000 14 H 2.915971 4.187155 2.311759 0.000000 15 C 5.004102 3.877328 5.361775 5.361776 0.000000 16 C 3.321827 3.513799 3.941918 3.454757 2.346045 17 C 2.720575 2.199688 3.454756 3.941918 2.346044 18 H 5.893148 4.752001 6.395624 6.395625 1.098180 19 H 3.518273 4.280748 4.479423 3.789601 3.133154 20 H 2.574329 2.537590 3.789600 4.479423 3.133154 21 H 5.326621 3.914854 5.320580 5.320581 1.099023 22 O 4.084012 2.768644 4.635683 5.178423 1.439954 23 O 4.695685 4.331734 5.178422 4.635684 1.439954 16 17 18 19 20 16 C 0.000000 17 C 1.558716 0.000000 18 H 3.180686 3.180685 0.000000 19 H 1.106061 2.251540 3.731199 0.000000 20 H 2.251540 1.106061 3.731199 2.467455 0.000000 21 H 2.886660 2.886659 1.863605 3.848014 3.848014 22 O 2.382604 1.444085 2.054191 3.124307 2.018925 23 O 1.444085 2.382604 2.054191 2.018926 3.124308 21 22 23 21 H 0.000000 22 O 2.085775 0.000000 23 O 2.085775 2.304090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600850 0.670684 1.469759 2 6 0 -0.600851 -0.670685 1.469758 3 6 0 -0.723977 -1.302375 0.098942 4 6 0 -2.040224 -0.773274 -0.536603 5 6 0 -2.040224 0.773274 -0.536602 6 6 0 -0.723976 1.302375 0.098943 7 1 0 -0.523045 1.309587 2.334757 8 1 0 -0.523045 -1.309588 2.334757 9 1 0 -0.706995 -2.408442 0.144589 10 1 0 -2.156318 -1.165385 -1.560717 11 1 0 -2.156318 1.165386 -1.560717 12 1 0 -0.706994 2.408442 0.144590 13 1 0 -2.901697 1.155880 0.038979 14 1 0 -2.901698 -1.155879 0.038978 15 6 0 2.325607 0.000000 0.335401 16 6 0 0.427790 -0.779358 -0.802500 17 6 0 0.427790 0.779358 -0.802499 18 1 0 3.388575 0.000000 0.059541 19 1 0 0.404937 -1.233727 -1.810665 20 1 0 0.404937 1.233728 -1.810664 21 1 0 2.106906 0.000000 1.412444 22 8 0 1.722765 1.152045 -0.283341 23 8 0 1.722765 -1.152045 -0.283341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269403 1.1689494 1.0615446 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135441646354 1.267409339953 2.777441760889 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.135441646354 1.267409339953 2.777441760889 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.135441646354 1.267409339953 2.777441760889 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135441646354 1.267409339953 2.777441760889 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.135443906807 -1.267410713190 2.777439871163 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 -1.135443906807 -1.267410713190 2.777439871163 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 -1.135443906807 -1.267410713190 2.777439871163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.135443906807 -1.267410713190 2.777439871163 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368118501231 -2.461131780043 0.186973052586 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 -1.368118501231 -2.461131780043 0.186973052586 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 -1.368118501231 -2.461131780043 0.186973052586 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368118501231 -2.461131780043 0.186973052586 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.855464708230 -1.461275429623 -1.014032942539 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.855464708230 -1.461275429623 -1.014032942539 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.855464708230 -1.461275429623 -1.014032942539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.855464708230 -1.461275429623 -1.014032942539 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.855464280796 1.461276741739 -1.014031052813 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.855464280796 1.461276741739 -1.014031052813 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.855464280796 1.461276741739 -1.014031052813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.855464280796 1.461276741739 -1.014031052813 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.368115891605 2.461132364591 0.186974942312 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.368115891605 2.461132364591 0.186974942312 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.368115891605 2.461132364591 0.186974942312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.368115891605 2.461132364591 0.186974942312 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.988411328005 2.474761013928 4.412051086383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.988411328005 2.474761013928 4.412051086383 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.988412051891 -2.474762430173 4.412051086383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.988412051891 -2.474762430173 4.412051086383 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.336027477736 -4.551295499359 0.273233381373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.336027477736 -4.551295499359 0.273233381373 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.074850682273 -2.202257801229 -2.949327931393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.074850682273 -2.202257801229 -2.949327931393 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.074850038096 2.202261067243 -2.949327931393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.074850038096 2.202261067243 -2.949327931393 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.336024256722 4.551296074520 0.273235271100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.336024256722 4.551296074520 0.273235271100 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483412215927 2.184297536631 0.073659404479 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 -5.483412215927 2.184297536631 0.073659404479 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483414744576 -2.184293858602 0.073657514753 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 -5.483414744576 -2.184293858602 0.073657514753 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394760437949 -0.000000550568 0.633815804242 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 4.394760437949 -0.000000550568 0.633815804242 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 4.394760437949 -0.000000550568 0.633815804242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394760437949 -0.000000550568 0.633815804242 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808405842216 -1.472773205524 -1.516505452095 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 0.808405842216 -1.472773205524 -1.516505452095 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 0.808405842216 -1.472773205524 -1.516505452095 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808405842216 -1.472773205524 -1.516505452095 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808406273013 1.472773153423 -1.516503562369 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 0.808406273013 1.472773153423 -1.516503562369 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 0.808406273013 1.472773153423 -1.516503562369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808406273013 1.472773153423 -1.516503562369 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.403478845970 -0.000000844351 0.112515953224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.403478845970 -0.000000844351 0.112515953224 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.765219805323 -2.331406172481 -3.421661198856 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 0.765219805323 -2.331406172481 -3.421661198856 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.765220487277 2.331408022738 -3.421659309130 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 0.765220487277 2.331408022738 -3.421659309130 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 3.981475442961 -0.000000490124 2.669132107583 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 3.981475442961 -0.000000490124 2.669132107583 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.255554474949 2.177049158805 -0.535437122672 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 3.255554474949 2.177049158805 -0.535437122672 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 3.255554474949 2.177049158805 -0.535437122672 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.255554474949 2.177049158805 -0.535437122672 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.255553838146 -2.177049926715 -0.535437122672 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 3.255553838146 -2.177049926715 -0.535437122672 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 3.255553838146 -2.177049926715 -0.535437122672 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.255553838146 -2.177049926715 -0.535437122672 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 673.3944056994 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= 8.89D-04 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=164758057. 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) = -500.580889311 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 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= 1.21D-01 9.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.98D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-10 1.75D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-13 4.55D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 390 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 -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22513 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25363 0.28705 0.30580 0.34318 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70674 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80416 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90076 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97226 0.98336 1.01663 Alpha virt. eigenvalues -- 1.06266 1.10887 1.11574 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21365 1.26271 1.28299 1.30349 Alpha virt. eigenvalues -- 1.39418 1.39420 1.47803 1.48993 1.50922 Alpha virt. eigenvalues -- 1.58531 1.62197 1.64344 1.68472 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74897 1.75294 1.76025 Alpha virt. eigenvalues -- 1.80417 1.82719 1.83031 1.86334 1.86747 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96246 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05959 2.06119 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13526 2.20949 2.21995 2.22744 Alpha virt. eigenvalues -- 2.24042 2.27070 2.29010 2.30058 2.36055 Alpha virt. eigenvalues -- 2.39371 2.40474 2.43588 2.43880 2.46793 Alpha virt. eigenvalues -- 2.47786 2.54223 2.59413 2.61431 2.65744 Alpha virt. eigenvalues -- 2.66301 2.69371 2.69575 2.70084 2.74810 Alpha virt. eigenvalues -- 2.77576 2.84215 2.86884 2.89207 2.92712 Alpha virt. eigenvalues -- 2.97417 3.13476 4.00059 4.17356 4.18046 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42952 4.43195 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71902 4.98233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00001 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 4 2PY -0.00001 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00017 0.00024 0.00100 -0.00004 0.00293 7 3PX 0.00003 0.00003 0.00004 -0.00002 0.00005 8 3PY -0.00007 -0.00007 0.00010 -0.00043 -0.00226 9 3PZ -0.00004 -0.00019 -0.00053 -0.00039 -0.00102 10 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00000 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00004 19 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S -0.00017 0.00024 0.00100 -0.00004 -0.00293 22 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 23 3PY -0.00007 0.00007 -0.00010 0.00043 -0.00226 24 3PZ 0.00004 -0.00019 -0.00053 -0.00039 0.00102 25 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 26 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 27 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 28 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00006 0.00007 0.00020 -0.00024 0.00047 33 2PX 0.00005 0.00005 -0.00003 -0.00007 -0.00021 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00014 -0.00004 -0.00135 0.00343 -0.00607 37 3PX -0.00022 -0.00033 -0.00021 0.00181 -0.00276 38 3PY -0.00003 -0.00016 -0.00075 0.00049 -0.00163 39 3PZ -0.00008 -0.00025 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00026 43 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 47 2S 0.00011 0.00010 -0.00005 -0.00016 0.00019 48 2PX 0.00003 0.00003 0.00001 -0.00010 0.00014 49 2PY -0.00001 0.00002 -0.00002 -0.00002 -0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 51 3S -0.00066 -0.00048 0.00020 0.00045 -0.00043 52 3PX -0.00043 -0.00026 0.00024 0.00040 -0.00083 53 3PY -0.00008 0.00007 0.00011 -0.00009 0.00040 54 3PZ 0.00012 0.00002 -0.00002 -0.00040 0.00080 55 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 57 4ZZ 0.00003 0.00005 -0.00001 -0.00005 0.00008 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 59 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 62 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 63 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 64 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 66 3S 0.00066 -0.00048 0.00020 0.00045 0.00043 67 3PX 0.00043 -0.00026 0.00024 0.00040 0.00083 68 3PY -0.00008 -0.00007 -0.00011 0.00009 0.00040 69 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 72 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 73 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 74 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 77 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 78 2PX -0.00005 0.00005 -0.00003 -0.00007 0.00021 79 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 80 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 81 3S -0.00014 -0.00004 -0.00135 0.00343 0.00607 82 3PX 0.00022 -0.00033 -0.00021 0.00181 0.00276 83 3PY -0.00003 0.00016 0.00075 -0.00048 -0.00163 84 3PZ 0.00008 -0.00025 -0.00046 -0.00055 -0.00019 85 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 86 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 87 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 88 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 89 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 91 7 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 92 2S -0.00001 0.00009 0.00000 0.00027 0.00062 93 8 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 94 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 95 9 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 96 2S -0.00003 -0.00006 -0.00021 0.00004 -0.00002 97 10 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00010 98 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 99 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 100 2S -0.00004 0.00003 0.00000 -0.00036 -0.00049 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00003 -0.00006 -0.00021 0.00004 0.00002 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00013 -0.00006 0.00009 0.00041 -0.00059 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00000 0.00033 0.04861 -0.00070 0.00000 109 2PX 0.00000 -0.00017 -0.00070 0.00006 0.00000 110 2PY -0.00041 0.00000 0.00000 0.00000 -0.00018 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00294 -0.01442 0.00287 0.00000 113 3PX 0.00000 0.00057 0.00115 -0.00176 0.00000 114 3PY 0.00111 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00079 0.00023 -0.00023 0.00000 116 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00000 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 119 4XY 0.00014 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 0.00009 -0.00003 0.00019 0.00000 121 4YZ 0.00018 0.00000 0.00000 0.00000 -0.00002 122 16 C 1S 0.00001 0.00000 -0.00021 0.70236 -0.70246 123 2S 0.00009 0.00014 -0.00042 0.03507 -0.03643 124 2PX 0.00024 0.00020 -0.00001 0.00037 -0.00025 125 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00003 126 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 127 3S -0.00154 -0.00111 0.00126 -0.01064 0.02557 128 3PX -0.00132 -0.00071 0.00063 0.00022 0.00000 129 3PY 0.00027 0.00038 0.00049 0.00072 0.00484 130 3PZ -0.00039 -0.00005 0.00088 -0.00159 0.00470 131 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 132 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 133 4ZZ 0.00005 0.00003 -0.00008 -0.00607 0.00569 134 4XY -0.00006 -0.00007 0.00004 -0.00005 -0.00001 135 4XZ 0.00006 0.00005 0.00013 0.00006 -0.00004 136 4YZ -0.00003 -0.00004 0.00001 0.00012 0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70211 0.70272 138 2S -0.00009 0.00014 -0.00042 0.03505 0.03645 139 2PX -0.00024 0.00020 -0.00001 0.00037 0.00025 140 2PY -0.00009 0.00009 0.00015 -0.00010 0.00003 141 2PZ -0.00010 0.00006 -0.00003 0.00039 0.00046 142 3S 0.00154 -0.00112 0.00126 -0.01064 -0.02557 143 3PX 0.00132 -0.00072 0.00063 0.00022 0.00000 144 3PY 0.00027 -0.00038 -0.00049 -0.00072 0.00484 145 3PZ 0.00039 -0.00005 0.00088 -0.00159 -0.00470 146 4XX -0.00020 0.00014 0.00008 -0.00613 -0.00585 147 4YY -0.00010 0.00001 -0.00008 -0.00639 -0.00577 148 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 149 4XY -0.00006 0.00007 -0.00004 0.00005 -0.00001 150 4XZ -0.00006 0.00005 0.00013 0.00006 0.00004 151 4YZ -0.00003 0.00004 -0.00001 -0.00012 0.00001 152 18 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 153 2S 0.00000 0.00011 0.00232 0.00038 0.00000 154 19 H 1S 0.00007 0.00008 0.00005 -0.00020 -0.00013 155 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 156 20 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 157 2S 0.00000 0.00010 0.00024 0.00150 0.00097 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 159 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 160 22 O 1S -0.70102 0.70289 -0.00010 -0.00007 -0.00018 161 2S -0.01812 0.01823 -0.00015 -0.00012 -0.00066 162 2PX 0.00024 -0.00024 -0.00009 0.00008 0.00006 163 2PY 0.00057 -0.00054 0.00002 0.00000 0.00002 164 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 165 3S -0.00929 0.00928 0.00201 0.00122 0.00548 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0.006081 4 C -0.031490 -0.031778 0.324307 5.119583 0.350661 -0.043303 5 C -0.031778 -0.031490 -0.043303 0.350661 5.119583 0.324307 6 C 0.358596 -0.042518 0.006081 -0.043303 0.324307 5.078304 7 H 0.369105 -0.046766 0.005174 -0.000074 0.003128 -0.044145 8 H -0.046766 0.369105 -0.044145 0.003128 -0.000074 0.005174 9 H 0.005950 -0.036212 0.369025 -0.035479 0.005142 0.000119 10 H 0.000990 0.005333 -0.035460 0.360639 -0.033266 0.001163 11 H 0.005333 0.000990 0.001163 -0.033266 0.360639 -0.035460 12 H -0.036212 0.005950 0.000119 0.005142 -0.035479 0.369025 13 H -0.004829 0.002185 0.001584 -0.031501 0.365776 -0.025618 14 H 0.002185 -0.004829 -0.025618 0.365776 -0.031501 0.001584 15 C -0.000446 -0.000446 -0.000439 -0.000067 -0.000067 -0.000439 16 C -0.027347 -0.026555 0.340596 -0.036224 -0.015260 -0.047080 17 C -0.026555 -0.027347 -0.047080 -0.015260 -0.036224 0.340596 18 H 0.000435 0.000435 -0.000392 0.000013 0.000013 -0.000392 19 H 0.000678 0.005470 -0.057029 0.000325 0.000281 0.002812 20 H 0.005470 0.000678 0.002812 0.000281 0.000325 -0.057029 21 H 0.001989 0.001989 0.002878 -0.000109 -0.000109 0.002878 22 O 0.005845 -0.001082 0.000027 0.000216 0.002984 -0.050808 23 O -0.001082 0.005845 -0.050808 0.002984 0.000216 0.000027 7 8 9 10 11 12 1 C 0.369105 -0.046766 0.005950 0.000990 0.005333 -0.036212 2 C -0.046766 0.369105 -0.036212 0.005333 0.000990 0.005950 3 C 0.005174 -0.044145 0.369025 -0.035460 0.001163 0.000119 4 C -0.000074 0.003128 -0.035479 0.360639 -0.033266 0.005142 5 C 0.003128 -0.000074 0.005142 -0.033266 0.360639 -0.035479 6 C -0.044145 0.005174 0.000119 0.001163 -0.035460 0.369025 7 H 0.589128 -0.006059 -0.000128 0.000019 -0.000189 -0.005898 8 H -0.006059 0.589128 -0.005898 -0.000189 0.000019 -0.000128 9 H -0.000128 -0.005898 0.605002 -0.001911 -0.000145 0.000002 10 H 0.000019 -0.000189 -0.001911 0.608064 -0.008948 -0.000145 11 H -0.000189 0.000019 -0.000145 -0.008948 0.608065 -0.001911 12 H -0.005898 -0.000128 0.000002 -0.000145 -0.001911 0.605002 13 H 0.000596 -0.000019 -0.000131 0.004491 -0.037340 -0.002447 14 H -0.000019 0.000596 -0.002447 -0.037340 0.004491 -0.000131 15 C -0.000157 -0.000157 -0.000357 -0.000004 -0.000004 -0.000357 16 C 0.000099 0.002319 -0.035646 -0.004649 0.001407 0.005010 17 C 0.002319 0.000099 0.005010 0.001407 -0.004649 -0.035646 18 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 19 H 0.000017 -0.000168 -0.003872 0.005102 -0.000351 -0.000145 20 H -0.000168 0.000017 -0.000145 -0.000351 0.005102 -0.003872 21 H 0.000418 0.000418 0.000105 -0.000003 -0.000003 0.000105 22 O 0.000197 -0.000030 -0.000059 0.000001 0.000057 0.000563 23 O -0.000030 0.000197 0.000563 0.000057 0.000001 -0.000059 13 14 15 16 17 18 1 C -0.004829 0.002185 -0.000446 -0.027347 -0.026555 0.000435 2 C 0.002185 -0.004829 -0.000446 -0.026555 -0.027347 0.000435 3 C 0.001584 -0.025618 -0.000439 0.340596 -0.047080 -0.000392 4 C -0.031501 0.365776 -0.000067 -0.036224 -0.015260 0.000013 5 C 0.365776 -0.031501 -0.000067 -0.015260 -0.036224 0.000013 6 C -0.025618 0.001584 -0.000439 -0.047080 0.340596 -0.000392 7 H 0.000596 -0.000019 -0.000157 0.000099 0.002319 -0.000003 8 H -0.000019 0.000596 -0.000157 0.002319 0.000099 -0.000003 9 H -0.000131 -0.002447 -0.000357 -0.035646 0.005010 -0.000002 10 H 0.004491 -0.037340 -0.000004 -0.004649 0.001407 0.000000 11 H -0.037340 0.004491 -0.000004 0.001407 -0.004649 0.000000 12 H -0.002447 -0.000131 -0.000357 0.005010 -0.035646 -0.000002 13 H 0.590331 -0.010913 0.000002 0.000212 0.003856 0.000000 14 H -0.010913 0.590331 0.000002 0.003856 0.000212 0.000000 15 C 0.000002 0.000002 4.664980 -0.054746 -0.054746 0.363690 16 C 0.000212 0.003856 -0.054746 4.900707 0.324439 0.003501 17 C 0.003856 0.000212 -0.054746 0.324439 4.900707 0.003501 18 H 0.000000 0.000000 0.363690 0.003501 0.003501 0.608198 19 H 0.000020 -0.000217 0.006335 0.365951 -0.032257 0.000139 20 H -0.000217 0.000020 0.006335 -0.032257 0.365951 0.000139 21 H 0.000002 0.000002 0.353329 0.000772 0.000772 -0.058036 22 O -0.000063 0.000001 0.254599 -0.036117 0.239146 -0.033377 23 O 0.000001 -0.000063 0.254599 0.239146 -0.036117 -0.033377 19 20 21 22 23 1 C 0.000678 0.005470 0.001989 0.005845 -0.001082 2 C 0.005470 0.000678 0.001989 -0.001082 0.005845 3 C -0.057029 0.002812 0.002878 0.000027 -0.050808 4 C 0.000325 0.000281 -0.000109 0.000216 0.002984 5 C 0.000281 0.000325 -0.000109 0.002984 0.000216 6 C 0.002812 -0.057029 0.002878 -0.050808 0.000027 7 H 0.000017 -0.000168 0.000418 0.000197 -0.000030 8 H -0.000168 0.000017 0.000418 -0.000030 0.000197 9 H -0.003872 -0.000145 0.000105 -0.000059 0.000563 10 H 0.005102 -0.000351 -0.000003 0.000001 0.000057 11 H -0.000351 0.005102 -0.000003 0.000057 0.000001 12 H -0.000145 -0.003872 0.000105 0.000563 -0.000059 13 H 0.000020 -0.000217 0.000002 -0.000063 0.000001 14 H -0.000217 0.000020 0.000002 0.000001 -0.000063 15 C 0.006335 0.006335 0.353329 0.254599 0.254599 16 C 0.365951 -0.032257 0.000772 -0.036117 0.239146 17 C -0.032257 0.365951 0.000772 0.239146 -0.036117 18 H 0.000139 0.000139 -0.058036 -0.033377 -0.033377 19 H 0.615763 -0.004910 -0.000474 0.002222 -0.042975 20 H -0.004910 0.615763 -0.000474 -0.042975 0.002222 21 H -0.000474 -0.000474 0.656788 -0.049101 -0.049101 22 O 0.002222 -0.042975 -0.049101 8.276360 -0.048563 23 O -0.042975 0.002222 -0.049101 -0.048563 8.276360 Mulliken charges: 1 1 C -0.115225 2 C -0.115225 3 C -0.143873 4 C -0.274505 5 C -0.274505 6 C -0.143873 7 H 0.133437 8 H 0.133437 9 H 0.131514 10 H 0.135002 11 H 0.135001 12 H 0.131514 13 H 0.144022 14 H 0.144022 15 C 0.208561 16 C 0.127866 17 C 0.127866 18 H 0.145521 19 H 0.137284 20 H 0.137284 21 H 0.134966 22 O -0.520044 23 O -0.520044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018212 2 C 0.018211 3 C -0.012359 4 C 0.004519 5 C 0.004518 6 C -0.012359 15 C 0.489047 16 C 0.265150 17 C 0.265149 22 O -0.520044 23 O -0.520044 APT charges: 1 1 C -0.508170 2 C -0.508170 3 C -0.518895 4 C -0.980956 5 C -0.980956 6 C -0.518894 7 H 0.548942 8 H 0.548942 9 H 0.501483 10 H 0.449666 11 H 0.449665 12 H 0.501483 13 H 0.535996 14 H 0.535996 15 C -0.527379 16 C -0.313551 17 C -0.313552 18 H 0.641661 19 H 0.479060 20 H 0.479060 21 H 0.281357 22 O -0.391395 23 O -0.391395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040773 2 C 0.040772 3 C -0.017412 4 C 0.004706 5 C 0.004706 6 C -0.017411 15 C 0.395638 16 C 0.165509 17 C 0.165508 22 O -0.391395 23 O -0.391395 Electronic spatial extent (au): = 1341.5860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7073 Y= 0.0000 Z= 0.1976 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1525 YY= -66.7135 ZZ= -61.9963 XY= 0.0000 XZ= 2.0727 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1984 YY= -1.7594 ZZ= 2.9578 XY= 0.0000 XZ= 2.0727 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7909 YYY= 0.0000 ZZZ= -1.9848 XYY= -6.9867 XXY= 0.0000 XXZ= 3.6051 XZZ= 5.4064 YZZ= 0.0000 YYZ= 1.8677 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8196 YYYY= -449.8678 ZZZZ= -349.8825 XXXY= 0.0000 XXXZ= 5.3595 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.1489 ZZZY= 0.0000 XXYY= -251.4243 XXZZ= -221.3357 YYZZ= -127.8369 XXYZ= 0.0000 YYXZ= -1.2569 ZZXY= 0.0000 N-N= 6.733944056994D+02 E-N=-2.512007366615D+03 KE= 4.958019462442D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143376 29.026995 2 O -19.143372 29.026832 3 O -10.270601 15.889597 4 O -10.239831 15.887617 5 O -10.239652 15.895893 6 O -10.194634 15.894948 7 O -10.194607 15.886117 8 O -10.189202 15.882904 9 O -10.189012 15.889559 10 O -10.184182 15.875337 11 O -10.183347 15.888555 12 O -1.062224 2.255732 13 O -0.974977 2.721650 14 O -0.862053 1.367252 15 O -0.749316 1.502972 16 O -0.749014 1.588037 17 O -0.740846 1.500486 18 O -0.635666 1.702842 19 O -0.608691 1.633275 20 O -0.593040 1.371588 21 O -0.591986 1.505005 22 O -0.525707 0.966526 23 O -0.496542 1.162475 24 O -0.496076 1.535518 25 O -0.476892 1.404495 26 O -0.461101 1.153845 27 O -0.430327 1.516240 28 O -0.424516 1.176308 29 O -0.412462 1.269316 30 O -0.399804 1.305205 31 O -0.388180 1.491253 32 O -0.380016 1.268865 33 O -0.375237 1.496353 34 O -0.349133 1.575650 35 O -0.341702 1.545804 36 O -0.317009 2.237208 37 O -0.306491 1.454290 38 O -0.304417 1.567336 39 O -0.263339 1.625738 40 O -0.254033 2.189782 41 O -0.232306 1.765573 42 V 0.014648 1.386280 43 V 0.076412 0.914665 44 V 0.090356 1.350521 45 V 0.118444 0.915330 46 V 0.120894 1.818524 47 V 0.138052 1.110798 48 V 0.138633 1.074349 49 V 0.140881 1.174013 50 V 0.159242 1.440228 51 V 0.160335 1.268283 52 V 0.164328 1.640001 53 V 0.181105 1.309716 54 V 0.183479 1.195755 55 V 0.193291 1.293673 56 V 0.202979 1.864562 57 V 0.209752 1.605760 58 V 0.220302 1.615897 59 V 0.225126 1.275627 60 V 0.232681 2.130822 61 V 0.239143 1.404472 62 V 0.253635 1.723330 63 V 0.287048 2.018913 64 V 0.305803 2.089865 65 V 0.343183 1.933224 66 V 0.407997 2.414408 67 V 0.412378 1.914002 68 V 0.482749 1.607567 69 V 0.506929 2.122308 70 V 0.526593 1.946903 71 V 0.533436 1.863370 72 V 0.535167 2.535551 73 V 0.560519 2.156269 74 V 0.565119 2.152146 75 V 0.580665 1.930674 76 V 0.598606 2.466432 77 V 0.604597 2.212046 78 V 0.615488 2.524694 79 V 0.636339 2.137641 80 V 0.642299 2.751869 81 V 0.655599 2.567127 82 V 0.685604 2.595704 83 V 0.686639 2.198418 84 V 0.706744 2.310169 85 V 0.731018 2.093299 86 V 0.748729 2.239123 87 V 0.792497 2.422633 88 V 0.804160 2.458986 89 V 0.819124 2.390424 90 V 0.821411 2.793033 91 V 0.840752 2.596980 92 V 0.842276 2.616746 93 V 0.850301 2.702140 94 V 0.852767 2.619074 95 V 0.859700 2.396371 96 V 0.867696 2.727306 97 V 0.885382 2.435763 98 V 0.891040 2.855380 99 V 0.900764 2.620574 100 V 0.915168 2.574258 101 V 0.933411 2.637235 102 V 0.947340 2.710432 103 V 0.952835 2.742720 104 V 0.972262 2.646007 105 V 0.983360 2.472727 106 V 1.016627 2.588754 107 V 1.062656 2.431423 108 V 1.108867 2.953542 109 V 1.115742 2.581954 110 V 1.144349 2.618149 111 V 1.173013 2.460807 112 V 1.190641 2.700210 113 V 1.213649 2.298621 114 V 1.262708 2.375905 115 V 1.282987 2.652988 116 V 1.303492 2.449121 117 V 1.394176 2.986131 118 V 1.394196 2.855574 119 V 1.478033 2.625304 120 V 1.489927 2.640453 121 V 1.509215 2.693411 122 V 1.585310 2.838572 123 V 1.621970 2.816939 124 V 1.643437 2.805890 125 V 1.684720 2.915475 126 V 1.704494 2.920820 127 V 1.708137 3.023002 128 V 1.710696 3.001217 129 V 1.748975 3.081523 130 V 1.752945 3.012673 131 V 1.760254 3.011943 132 V 1.804170 3.120024 133 V 1.827193 3.128768 134 V 1.830311 3.007350 135 V 1.863342 3.133818 136 V 1.867468 3.528731 137 V 1.921758 3.403061 138 V 1.954361 3.383260 139 V 1.962458 3.270932 140 V 1.965782 3.689398 141 V 1.984631 3.644336 142 V 2.026418 3.627321 143 V 2.033262 3.577230 144 V 2.059590 3.697288 145 V 2.061186 3.435403 146 V 2.101078 3.471487 147 V 2.103481 3.448364 148 V 2.135261 3.676496 149 V 2.209495 3.850471 150 V 2.219949 3.608410 151 V 2.227436 3.693948 152 V 2.240423 3.929365 153 V 2.270698 3.666056 154 V 2.290098 3.603416 155 V 2.300578 3.685882 156 V 2.360554 3.795197 157 V 2.393708 3.832606 158 V 2.404736 3.767008 159 V 2.435879 3.868878 160 V 2.438799 3.878566 161 V 2.467934 3.905421 162 V 2.477858 3.933200 163 V 2.542228 4.019828 164 V 2.594131 4.087600 165 V 2.614305 4.249798 166 V 2.657441 4.208835 167 V 2.663007 4.129115 168 V 2.693715 4.168692 169 V 2.695748 4.199894 170 V 2.700842 4.188619 171 V 2.748100 4.371842 172 V 2.775762 4.305650 173 V 2.842152 4.448538 174 V 2.868839 4.656395 175 V 2.892072 4.605597 176 V 2.927122 4.640366 177 V 2.974172 4.520277 178 V 3.134759 5.056607 179 V 4.000594 10.711028 180 V 4.173556 10.585934 181 V 4.180461 10.210034 182 V 4.268640 10.215760 183 V 4.300154 10.339529 184 V 4.429515 10.540534 185 V 4.431951 10.746209 186 V 4.564328 10.571589 187 V 4.566287 10.657415 188 V 4.719025 11.136293 189 V 4.982328 11.914983 Total kinetic energy from orbitals= 4.958019462442D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.713 0.000 144.739 5.642 0.000 126.455 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 -0.000466676 0.003012716 -0.006791940 2 6 -0.000467010 -0.003012576 -0.006790927 3 6 0.001112193 0.001550442 -0.004347557 4 6 0.008724181 0.008354277 -0.000698684 5 6 0.008723676 -0.008354777 -0.000699627 6 6 0.001112645 -0.001550169 -0.004347479 7 1 -0.000522284 0.000147803 0.007339925 8 1 -0.000522158 -0.000148004 0.007339338 9 1 -0.000210644 -0.008754437 -0.001309869 10 1 -0.001660171 -0.000834241 0.002904562 11 1 -0.001660250 0.000834459 0.002905275 12 1 -0.000210644 0.008754455 -0.001309836 13 1 -0.005081597 0.001275769 -0.003088721 14 1 -0.005081832 -0.001275693 -0.003088857 15 6 0.020154850 -0.000000008 -0.023217900 16 6 -0.013455866 0.006310602 0.003723205 17 6 -0.013455938 -0.006310813 0.003722492 18 1 0.001509077 -0.000000001 0.008220182 19 1 0.006649034 -0.005514833 0.005097599 20 1 0.006649100 0.005514951 0.005097771 21 1 -0.007713185 0.000000007 -0.001491462 22 8 -0.002063352 0.012030896 0.005416325 23 8 -0.002063150 -0.012030823 0.005416183 ------------------------------------------------------------------- Cartesian Forces: Max 0.023217900 RMS 0.006500657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014009695 RMS 0.002962157 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00300 0.00657 0.01075 0.01355 Eigenvalues --- 0.01934 0.02161 0.02586 0.02588 0.03347 Eigenvalues --- 0.03463 0.04000 0.04057 0.04093 0.04365 Eigenvalues --- 0.04525 0.04829 0.05572 0.06115 0.06522 Eigenvalues --- 0.06963 0.07023 0.07849 0.07893 0.08050 Eigenvalues --- 0.08633 0.08913 0.09701 0.10033 0.10050 Eigenvalues --- 0.10591 0.10696 0.11000 0.11421 0.12103 Eigenvalues --- 0.16663 0.16857 0.19303 0.19980 0.21988 Eigenvalues --- 0.22288 0.23706 0.24255 0.25186 0.25365 Eigenvalues --- 0.26715 0.27643 0.28232 0.29806 0.31394 Eigenvalues --- 0.31427 0.31473 0.31642 0.31721 0.31790 Eigenvalues --- 0.32386 0.32666 0.32737 0.34155 0.37664 Eigenvalues --- 0.37816 0.37892 0.52231 RFO step: Lambda=-8.76406582D-03 EMin= 1.46448411D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03107151 RMS(Int)= 0.00090551 Iteration 2 RMS(Cart)= 0.00081470 RMS(Int)= 0.00032982 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 -0.00474 0.00000 -0.00502 -0.00535 2.52947 R2 2.86175 -0.00008 0.00000 -0.00534 -0.00547 2.85628 R3 2.03746 0.00584 0.00000 0.01528 0.01528 2.05275 R4 2.86175 -0.00008 0.00000 -0.00533 -0.00547 2.85628 R5 2.03747 0.00584 0.00000 0.01528 0.01528 2.05275 R6 2.93752 0.00091 0.00000 0.00491 0.00492 2.94244 R7 2.09219 -0.00880 0.00000 -0.02548 -0.02548 2.06670 R8 2.93529 -0.00285 0.00000 -0.00822 -0.00812 2.92718 R9 2.92255 0.00291 0.00000 0.01539 0.01542 2.93797 R10 2.08388 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R11 2.08711 -0.00602 0.00000 -0.01942 -0.01942 2.06769 R12 2.93752 0.00091 0.00000 0.00491 0.00492 2.94244 R13 2.08388 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R14 2.08711 -0.00602 0.00000 -0.01942 -0.01942 2.06769 R15 2.09219 -0.00880 0.00000 -0.02548 -0.02548 2.06670 R16 2.93529 -0.00285 0.00000 -0.00821 -0.00811 2.92718 R17 2.07526 -0.00353 0.00000 -0.00360 -0.00360 2.07166 R18 2.07685 -0.00300 0.00000 0.00008 0.00008 2.07693 R19 2.72112 -0.01401 0.00000 -0.05286 -0.05258 2.66853 R20 2.72112 -0.01401 0.00000 -0.05286 -0.05258 2.66853 R21 2.94555 -0.00410 0.00000 -0.00936 -0.00941 2.93614 R22 2.09015 -0.00677 0.00000 -0.01780 -0.01780 2.07235 R23 2.72893 -0.00609 0.00000 -0.03333 -0.03342 2.69550 R24 2.09015 -0.00677 0.00000 -0.01780 -0.01780 2.07235 R25 2.72892 -0.00609 0.00000 -0.03333 -0.03342 2.69550 A1 2.00108 -0.00009 0.00000 -0.00350 -0.00349 1.99759 A2 2.20505 -0.00452 0.00000 -0.03695 -0.03695 2.16810 A3 2.07706 0.00461 0.00000 0.04045 0.04044 2.11750 A4 2.00108 -0.00009 0.00000 -0.00350 -0.00349 1.99759 A5 2.20505 -0.00451 0.00000 -0.03695 -0.03695 2.16809 A6 2.07706 0.00461 0.00000 0.04045 0.04044 2.11750 A7 1.87230 0.00145 0.00000 0.01449 0.01453 1.88683 A8 1.95860 0.00058 0.00000 0.00710 0.00700 1.96560 A9 1.90137 -0.00120 0.00000 -0.00158 -0.00145 1.89992 A10 1.94969 -0.00169 0.00000 -0.01189 -0.01190 1.93779 A11 1.85041 0.00146 0.00000 0.00205 0.00191 1.85232 A12 1.92724 -0.00051 0.00000 -0.00972 -0.00979 1.91745 A13 1.91811 -0.00160 0.00000 -0.00840 -0.00845 1.90967 A14 1.92603 -0.00037 0.00000 -0.01183 -0.01186 1.91418 A15 1.90655 0.00021 0.00000 -0.00059 -0.00054 1.90601 A16 1.93433 0.00068 0.00000 0.00181 0.00171 1.93604 A17 1.92455 0.00121 0.00000 0.01045 0.01040 1.93495 A18 1.85323 -0.00006 0.00000 0.00917 0.00912 1.86235 A19 1.91811 -0.00160 0.00000 -0.00840 -0.00845 1.90967 A20 1.93433 0.00068 0.00000 0.00181 0.00171 1.93604 A21 1.92455 0.00121 0.00000 0.01045 0.01040 1.93495 A22 1.92603 -0.00037 0.00000 -0.01183 -0.01186 1.91418 A23 1.90655 0.00021 0.00000 -0.00059 -0.00054 1.90601 A24 1.85323 -0.00006 0.00000 0.00917 0.00912 1.86235 A25 1.87230 0.00145 0.00000 0.01449 0.01453 1.88683 A26 1.95860 0.00058 0.00000 0.00710 0.00700 1.96560 A27 1.90137 -0.00120 0.00000 -0.00158 -0.00145 1.89992 A28 1.94969 -0.00169 0.00000 -0.01189 -0.01190 1.93779 A29 1.85041 0.00146 0.00000 0.00205 0.00191 1.85232 A30 1.92724 -0.00051 0.00000 -0.00972 -0.00979 1.91745 A31 2.02505 -0.00735 0.00000 -0.09767 -0.09757 1.92748 A32 1.87265 0.00102 0.00000 0.02541 0.02443 1.89709 A33 1.87265 0.00102 0.00000 0.02541 0.02443 1.89709 A34 1.91537 0.00086 0.00000 0.01539 0.01484 1.93020 A35 1.91537 0.00086 0.00000 0.01539 0.01484 1.93020 A36 1.85478 0.00460 0.00000 0.02624 0.02586 1.88064 A37 1.91422 0.00013 0.00000 -0.00231 -0.00239 1.91184 A38 1.95555 -0.00292 0.00000 -0.04134 -0.04275 1.91281 A39 1.94916 0.00291 0.00000 0.03369 0.03374 1.98290 A40 1.99413 -0.00024 0.00000 -0.02797 -0.02922 1.96491 A41 1.83183 -0.00145 0.00000 -0.00288 -0.00315 1.82867 A42 1.81337 0.00194 0.00000 0.04824 0.04898 1.86235 A43 1.91422 0.00013 0.00000 -0.00231 -0.00239 1.91184 A44 1.95555 -0.00292 0.00000 -0.04134 -0.04275 1.91281 A45 1.94916 0.00291 0.00000 0.03369 0.03374 1.98290 A46 1.99413 -0.00024 0.00000 -0.02797 -0.02922 1.96491 A47 1.83183 -0.00145 0.00000 -0.00288 -0.00315 1.82867 A48 1.81336 0.00194 0.00000 0.04824 0.04898 1.86235 A49 1.90014 -0.00075 0.00000 -0.00482 -0.00454 1.89561 A50 1.90014 -0.00075 0.00000 -0.00482 -0.00454 1.89561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14146 -0.00006 0.00000 0.00000 -0.00005 3.14141 D3 -3.14147 0.00006 0.00000 0.00000 0.00005 -3.14141 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00636 0.00104 0.00000 0.00236 0.00240 1.00876 D6 -3.12907 0.00028 0.00000 0.00196 0.00210 -3.12698 D7 -0.98939 -0.00083 0.00000 -0.00675 -0.00670 -0.99610 D8 -2.13535 0.00098 0.00000 0.00236 0.00234 -2.13301 D9 0.01240 0.00022 0.00000 0.00196 0.00204 0.01444 D10 2.15208 -0.00089 0.00000 -0.00675 -0.00676 2.14532 D11 -1.00637 -0.00104 0.00000 -0.00236 -0.00240 -1.00876 D12 3.12907 -0.00028 0.00000 -0.00196 -0.00210 3.12698 D13 0.98939 0.00083 0.00000 0.00675 0.00670 0.99609 D14 2.13535 -0.00098 0.00000 -0.00236 -0.00234 2.13301 D15 -0.01240 -0.00022 0.00000 -0.00196 -0.00204 -0.01444 D16 -2.15208 0.00089 0.00000 0.00675 0.00676 -2.14532 D17 0.95556 0.00017 0.00000 0.00008 0.00013 0.95569 D18 3.09398 -0.00029 0.00000 -0.01115 -0.01100 3.08298 D19 -1.15802 -0.00045 0.00000 -0.00718 -0.00707 -1.16509 D20 3.10880 0.00081 0.00000 0.01128 0.01115 3.11995 D21 -1.03596 0.00034 0.00000 0.00005 0.00002 -1.03594 D22 0.99521 0.00019 0.00000 0.00402 0.00396 0.99917 D23 -1.07412 0.00015 0.00000 -0.00597 -0.00614 -1.08025 D24 1.06430 -0.00032 0.00000 -0.01721 -0.01727 1.04704 D25 3.09548 -0.00048 0.00000 -0.01323 -0.01333 3.08215 D26 -0.93841 -0.00086 0.00000 -0.00712 -0.00703 -0.94544 D27 3.11097 0.00160 0.00000 0.06362 0.06298 -3.10924 D28 1.08475 -0.00085 0.00000 0.00783 0.00791 1.09266 D29 1.07155 0.00100 0.00000 0.01000 0.01015 1.08170 D30 -1.16226 0.00346 0.00000 0.08073 0.08016 -1.08210 D31 3.09471 0.00101 0.00000 0.02494 0.02509 3.11980 D32 -3.09684 -0.00044 0.00000 -0.00854 -0.00839 -3.10524 D33 0.95253 0.00202 0.00000 0.06219 0.06162 1.01415 D34 -1.07368 -0.00043 0.00000 0.00640 0.00654 -1.06714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.13351 -0.00110 0.00000 -0.01941 -0.01941 2.11410 D37 -2.10274 0.00000 0.00000 -0.00054 -0.00049 -2.10323 D38 -2.13351 0.00110 0.00000 0.01941 0.01941 -2.11410 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04694 0.00109 0.00000 0.01887 0.01892 2.06586 D41 2.10274 0.00000 0.00000 0.00054 0.00049 2.10323 D42 -2.04694 -0.00109 0.00000 -0.01887 -0.01892 -2.06586 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95556 -0.00017 0.00000 -0.00008 -0.00013 -0.95569 D45 -3.10880 -0.00081 0.00000 -0.01128 -0.01115 -3.11995 D46 1.07412 -0.00015 0.00000 0.00597 0.00614 1.08025 D47 -3.09398 0.00029 0.00000 0.01115 0.01100 -3.08298 D48 1.03596 -0.00034 0.00000 -0.00005 -0.00002 1.03594 D49 -1.06430 0.00032 0.00000 0.01721 0.01727 -1.04704 D50 1.15803 0.00045 0.00000 0.00718 0.00707 1.16509 D51 -0.99521 -0.00019 0.00000 -0.00402 -0.00396 -0.99917 D52 -3.09548 0.00048 0.00000 0.01323 0.01333 -3.08215 D53 0.93841 0.00086 0.00000 0.00711 0.00703 0.94544 D54 -3.11097 -0.00160 0.00000 -0.06362 -0.06298 3.10924 D55 -1.08475 0.00085 0.00000 -0.00783 -0.00791 -1.09266 D56 -1.07155 -0.00100 0.00000 -0.01000 -0.01015 -1.08170 D57 1.16226 -0.00346 0.00000 -0.08073 -0.08016 1.08210 D58 -3.09471 -0.00101 0.00000 -0.02494 -0.02509 -3.11980 D59 3.09684 0.00044 0.00000 0.00854 0.00839 3.10524 D60 -0.95253 -0.00202 0.00000 -0.06219 -0.06162 -1.01415 D61 1.07368 0.00043 0.00000 -0.00640 -0.00654 1.06714 D62 2.42546 0.00414 0.00000 0.03498 0.03560 2.46106 D63 -1.64341 -0.00378 0.00000 -0.05963 -0.05999 -1.70340 D64 0.42645 0.00031 0.00000 -0.01835 -0.01829 0.40817 D65 -2.42546 -0.00414 0.00000 -0.03498 -0.03560 -2.46106 D66 1.64341 0.00378 0.00000 0.05963 0.05999 1.70340 D67 -0.42645 -0.00031 0.00000 0.01835 0.01828 -0.40817 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.21221 0.00401 0.00000 0.07951 0.07925 -2.13296 D70 2.09623 0.00267 0.00000 0.03695 0.03689 2.13312 D71 2.21221 -0.00401 0.00000 -0.07951 -0.07925 2.13296 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97474 -0.00134 0.00000 -0.04256 -0.04236 -2.01710 D74 -2.09623 -0.00267 0.00000 -0.03696 -0.03689 -2.13312 D75 1.97474 0.00134 0.00000 0.04256 0.04236 2.01710 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.81309 -0.00154 0.00000 -0.02871 -0.02858 -1.84167 D78 0.25977 -0.00074 0.00000 -0.01559 -0.01534 0.24443 D79 2.35893 -0.00077 0.00000 -0.02646 -0.02729 2.33164 D80 1.81309 0.00154 0.00000 0.02871 0.02858 1.84167 D81 -0.25977 0.00074 0.00000 0.01559 0.01534 -0.24443 D82 -2.35894 0.00077 0.00000 0.02646 0.02729 -2.33164 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.172176 0.001800 NO RMS Displacement 0.031210 0.001200 NO Predicted change in Energy=-4.865718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385641 0.264573 0.012597 2 6 0 -0.385640 1.603112 0.012597 3 6 0 -0.274792 2.228800 -1.358824 4 6 0 1.035231 1.711196 -2.022452 5 6 0 1.035231 0.156487 -2.022452 6 6 0 -0.274792 -0.361116 -1.358823 7 1 0 -0.458165 -0.346356 0.907854 8 1 0 -0.458164 2.214041 0.907853 9 1 0 -0.292312 3.321795 -1.325190 10 1 0 1.111438 2.103212 -3.044768 11 1 0 1.111438 -0.235530 -3.044767 12 1 0 -0.292312 -1.454111 -1.325189 13 1 0 1.896306 -0.233211 -1.471175 14 1 0 1.896306 2.100894 -1.471176 15 6 0 -3.332800 0.933842 -1.182652 16 6 0 -1.437875 1.710710 -2.240985 17 6 0 -1.437875 0.156974 -2.240985 18 1 0 -4.398484 0.933842 -1.439818 19 1 0 -1.350163 2.131806 -3.249752 20 1 0 -1.350163 -0.264123 -3.249752 21 1 0 -3.201344 0.933842 -0.091475 22 8 0 -2.728901 -0.206800 -1.755667 23 8 0 -2.728901 2.074484 -1.755667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338539 0.000000 3 C 2.398181 1.511479 0.000000 4 C 2.872807 2.484348 1.557073 0.000000 5 C 2.484348 2.872807 2.539890 1.554709 0.000000 6 C 1.511479 2.398181 2.589916 2.539890 1.557073 7 H 1.086268 2.146432 3.435532 3.879490 3.327127 8 H 2.146432 1.086268 2.274131 3.327127 3.879490 9 H 3.338412 2.179967 1.093653 2.200585 3.502530 10 H 3.869021 3.440759 2.186278 1.097549 2.200154 11 H 3.440759 3.869021 3.291953 2.200154 1.097549 12 H 2.179967 3.338412 3.683106 3.502530 2.200585 13 H 2.767066 3.283434 3.284476 2.196833 1.094175 14 H 3.283435 2.767066 2.177763 1.094175 2.196833 15 C 3.249968 3.249968 3.325563 4.515445 4.515445 16 C 2.877003 2.489460 1.548996 2.482743 2.929099 17 C 2.489460 2.877003 2.534450 2.929099 2.482743 18 H 4.319762 4.319762 4.322998 5.519873 5.519873 19 H 3.880694 3.442782 2.177485 2.715380 3.331405 20 H 3.442781 3.880694 3.308579 3.331405 2.715379 21 H 2.896021 2.896022 3.442063 4.720331 4.720331 22 O 2.973183 3.448682 3.480270 4.233034 3.791021 23 O 3.448681 2.973183 2.490773 3.791021 4.233034 6 7 8 9 10 6 C 0.000000 7 H 2.274130 0.000000 8 H 3.435532 2.560397 0.000000 9 H 3.683106 4.297595 2.498221 0.000000 10 H 3.291953 4.907877 4.254309 2.532273 0.000000 11 H 2.186278 4.254309 4.907877 4.193092 2.338742 12 H 1.093653 2.498221 4.297595 4.775906 4.193092 13 H 2.177763 3.349047 4.146366 4.177251 2.924224 14 H 3.284477 4.146366 3.349047 2.510371 1.758469 15 C 3.325563 3.777916 3.777916 3.868748 4.958443 16 C 2.534450 3.886714 3.335920 2.178668 2.701689 17 C 1.548996 3.335920 3.886714 3.488136 3.306495 18 H 4.322998 4.761994 4.761994 4.751432 5.856836 19 H 3.308579 4.921650 4.253012 2.497812 2.470287 20 H 2.177485 4.253012 4.921650 4.204973 3.421370 21 H 3.442063 3.187883 3.187883 3.960662 5.356254 22 O 2.490773 3.502865 4.255708 4.309670 4.663276 23 O 3.480270 4.255708 3.502864 2.770932 4.051026 11 12 13 14 15 11 H 0.000000 12 H 2.532273 0.000000 13 H 1.758469 2.510371 0.000000 14 H 2.924223 4.177251 2.334105 0.000000 15 C 4.958443 3.868747 5.365521 5.365521 0.000000 16 C 3.306495 3.488136 3.935505 3.444070 2.305284 17 C 2.701689 2.178668 3.444070 3.935505 2.305284 18 H 5.856836 4.751432 6.402139 6.402139 1.096274 19 H 3.421371 4.204973 4.392744 3.701872 3.104653 20 H 2.470287 2.497812 3.701872 4.392744 3.104653 21 H 5.356254 3.960661 5.408477 5.408477 1.099067 22 O 4.051026 2.770932 4.634024 5.176768 1.412128 23 O 4.663276 4.309670 5.176768 4.634024 1.412128 16 17 18 19 20 16 C 0.000000 17 C 1.553736 0.000000 18 H 3.163953 3.163953 0.000000 19 H 1.096643 2.219294 3.742090 0.000000 20 H 2.219294 1.096643 3.742090 2.395928 0.000000 21 H 2.886822 2.886822 1.803101 3.851844 3.851844 22 O 2.362017 1.426398 2.046541 3.098755 2.033837 23 O 1.426398 2.362017 2.046541 2.033837 3.098756 21 22 23 21 H 0.000000 22 O 2.072149 0.000000 23 O 2.072149 2.281284 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623658 0.669269 1.478022 2 6 0 -0.623658 -0.669270 1.478022 3 6 0 -0.728167 -1.294958 0.106103 4 6 0 -2.035109 -0.777354 -0.563572 5 6 0 -2.035109 0.777355 -0.563572 6 6 0 -0.728166 1.294958 0.106103 7 1 0 -0.555272 1.280198 2.373604 8 1 0 -0.555272 -1.280199 2.373604 9 1 0 -0.710802 -2.387953 0.139818 10 1 0 -2.106590 -1.169371 -1.586230 11 1 0 -2.106590 1.169371 -1.586229 12 1 0 -0.710802 2.387953 0.139819 13 1 0 -2.898722 1.167053 -0.016282 14 1 0 -2.898723 -1.167052 -0.016282 15 6 0 2.328995 0.000000 0.296407 16 6 0 0.438982 -0.776868 -0.770673 17 6 0 0.438982 0.776868 -0.770673 18 1 0 3.395856 0.000000 0.044169 19 1 0 0.355933 -1.197964 -1.779835 20 1 0 0.355933 1.197964 -1.779834 21 1 0 2.192497 0.000000 1.386965 22 8 0 1.727750 1.140642 -0.279393 23 8 0 1.727750 -1.140642 -0.279393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413762 1.1655878 1.0625982 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3651491862 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002303 0.000000 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.585624323 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099987 -0.000306877 -0.000341309 2 6 0.000099911 0.000306882 -0.000341263 3 6 0.000521105 -0.000577591 -0.000355372 4 6 0.000507665 0.000606944 -0.000183530 5 6 0.000507634 -0.000606981 -0.000183555 6 6 0.000521123 0.000577629 -0.000355369 7 1 -0.000029372 0.000111227 0.000412705 8 1 -0.000029342 -0.000111242 0.000412667 9 1 -0.000183492 0.000101893 0.000070127 10 1 -0.000295601 -0.000088768 -0.000012889 11 1 -0.000295599 0.000088765 -0.000012892 12 1 -0.000183501 -0.000101892 0.000070135 13 1 -0.000055029 -0.000121916 0.000067496 14 1 -0.000055025 0.000121940 0.000067495 15 6 -0.000348994 0.000000003 -0.000802242 16 6 -0.001184027 0.000951617 0.000440404 17 6 -0.001184048 -0.000951650 0.000440354 18 1 -0.000245079 0.000000001 0.000474605 19 1 0.000962014 -0.000798773 -0.000286949 20 1 0.000962023 0.000798780 -0.000286957 21 1 -0.000637819 -0.000000001 0.000267544 22 8 0.000272740 -0.001024878 0.000219406 23 8 0.000272726 0.001024887 0.000219389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184048 RMS 0.000482959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803783 RMS 0.000219586 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.74D-03 DEPred=-4.87D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9678D-01 Trust test= 9.73D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00300 0.00657 0.01075 0.01354 Eigenvalues --- 0.01935 0.02160 0.02588 0.02606 0.03346 Eigenvalues --- 0.03461 0.04017 0.04057 0.04093 0.04364 Eigenvalues --- 0.04525 0.04828 0.05583 0.06112 0.06520 Eigenvalues --- 0.06962 0.07020 0.07848 0.07937 0.08124 Eigenvalues --- 0.08641 0.08910 0.09694 0.10023 0.10046 Eigenvalues --- 0.10552 0.10690 0.10956 0.11421 0.12098 Eigenvalues --- 0.16672 0.16849 0.19299 0.19977 0.21987 Eigenvalues --- 0.22293 0.23705 0.24255 0.25180 0.25361 Eigenvalues --- 0.26702 0.27965 0.28227 0.29770 0.31382 Eigenvalues --- 0.31427 0.31473 0.31680 0.31720 0.31790 Eigenvalues --- 0.32386 0.32666 0.32766 0.34229 0.37725 Eigenvalues --- 0.37892 0.38128 0.52274 RFO step: Lambda=-1.19998935D-04 EMin= 1.46446657D-03 Quartic linear search produced a step of 0.06627. Iteration 1 RMS(Cart)= 0.00992989 RMS(Int)= 0.00008068 Iteration 2 RMS(Cart)= 0.00009218 RMS(Int)= 0.00003313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52947 0.00025 -0.00035 0.00065 0.00027 2.52974 R2 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R3 2.05275 0.00028 0.00101 -0.00026 0.00076 2.05350 R4 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R5 2.05275 0.00028 0.00101 -0.00026 0.00075 2.05350 R6 2.94244 0.00007 0.00033 -0.00003 0.00029 2.94274 R7 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R8 2.92718 0.00017 -0.00054 0.00100 0.00047 2.92765 R9 2.93797 0.00029 0.00102 0.00132 0.00235 2.94033 R10 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R11 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R12 2.94244 0.00007 0.00033 -0.00003 0.00029 2.94274 R13 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R14 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R15 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R16 2.92718 0.00017 -0.00054 0.00100 0.00047 2.92765 R17 2.07166 0.00013 -0.00024 0.00088 0.00064 2.07229 R18 2.07693 0.00019 0.00001 0.00121 0.00122 2.07815 R19 2.66853 0.00080 -0.00348 0.00669 0.00322 2.67176 R20 2.66853 0.00080 -0.00348 0.00669 0.00322 2.67176 R21 2.93614 0.00032 -0.00062 0.00056 -0.00005 2.93608 R22 2.07235 0.00003 -0.00118 0.00188 0.00071 2.07306 R23 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 R24 2.07235 0.00003 -0.00118 0.00188 0.00071 2.07306 R25 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 A1 1.99759 -0.00005 -0.00023 -0.00003 -0.00026 1.99733 A2 2.16810 -0.00031 -0.00245 -0.00050 -0.00295 2.16514 A3 2.11750 0.00036 0.00268 0.00054 0.00322 2.12071 A4 1.99759 -0.00005 -0.00023 -0.00003 -0.00026 1.99733 A5 2.16809 -0.00031 -0.00245 -0.00050 -0.00295 2.16514 A6 2.11750 0.00036 0.00268 0.00054 0.00322 2.12071 A7 1.88683 0.00006 0.00096 0.00176 0.00273 1.88956 A8 1.96560 0.00006 0.00046 -0.00120 -0.00075 1.96485 A9 1.89992 0.00004 -0.00010 -0.00028 -0.00036 1.89956 A10 1.93779 -0.00010 -0.00079 0.00157 0.00079 1.93857 A11 1.85232 0.00007 0.00013 -0.00113 -0.00102 1.85130 A12 1.91745 -0.00012 -0.00065 -0.00072 -0.00137 1.91608 A13 1.90967 -0.00005 -0.00056 -0.00020 -0.00077 1.90890 A14 1.91418 -0.00011 -0.00079 -0.00163 -0.00242 1.91176 A15 1.90601 -0.00003 -0.00004 0.00043 0.00040 1.90641 A16 1.93604 0.00000 0.00011 -0.00148 -0.00137 1.93466 A17 1.93495 0.00011 0.00069 0.00125 0.00194 1.93689 A18 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 A19 1.90967 -0.00005 -0.00056 -0.00020 -0.00077 1.90890 A20 1.93604 0.00000 0.00011 -0.00148 -0.00137 1.93466 A21 1.93495 0.00011 0.00069 0.00125 0.00194 1.93689 A22 1.91418 -0.00011 -0.00079 -0.00163 -0.00242 1.91176 A23 1.90601 -0.00003 -0.00004 0.00043 0.00040 1.90641 A24 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 A25 1.88683 0.00006 0.00096 0.00176 0.00273 1.88956 A26 1.96560 0.00006 0.00046 -0.00120 -0.00075 1.96485 A27 1.89992 0.00004 -0.00010 -0.00028 -0.00036 1.89956 A28 1.93779 -0.00010 -0.00079 0.00157 0.00079 1.93857 A29 1.85232 0.00007 0.00013 -0.00113 -0.00102 1.85130 A30 1.91745 -0.00012 -0.00065 -0.00072 -0.00137 1.91608 A31 1.92748 -0.00059 -0.00647 0.00040 -0.00606 1.92142 A32 1.89709 0.00026 0.00162 0.00049 0.00206 1.89915 A33 1.89709 0.00026 0.00162 0.00049 0.00206 1.89915 A34 1.93020 0.00011 0.00098 -0.00191 -0.00094 1.92926 A35 1.93020 0.00011 0.00098 -0.00191 -0.00094 1.92926 A36 1.88064 -0.00014 0.00171 0.00255 0.00414 1.88478 A37 1.91184 -0.00006 -0.00016 -0.00019 -0.00036 1.91148 A38 1.91281 -0.00024 -0.00283 -0.00174 -0.00473 1.90807 A39 1.98290 0.00026 0.00224 0.00053 0.00277 1.98567 A40 1.96491 -0.00027 -0.00194 -0.00828 -0.01033 1.95458 A41 1.82867 0.00010 -0.00021 0.00278 0.00252 1.83119 A42 1.86235 0.00023 0.00325 0.00698 0.01031 1.87266 A43 1.91184 -0.00006 -0.00016 -0.00019 -0.00036 1.91148 A44 1.91281 -0.00024 -0.00283 -0.00174 -0.00473 1.90807 A45 1.98290 0.00026 0.00224 0.00053 0.00277 1.98567 A46 1.96491 -0.00027 -0.00194 -0.00828 -0.01033 1.95458 A47 1.82867 0.00010 -0.00021 0.00278 0.00252 1.83119 A48 1.86235 0.00023 0.00325 0.00698 0.01031 1.87266 A49 1.89561 0.00002 -0.00030 0.00141 0.00103 1.89663 A50 1.89561 0.00002 -0.00030 0.00141 0.00103 1.89663 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14141 0.00001 0.00000 -0.00051 -0.00052 3.14089 D3 -3.14141 -0.00001 0.00000 0.00052 0.00052 -3.14089 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00876 0.00004 0.00016 -0.00103 -0.00087 1.00790 D6 -3.12698 0.00000 0.00014 0.00142 0.00157 -3.12540 D7 -0.99610 -0.00009 -0.00044 -0.00048 -0.00092 -0.99702 D8 -2.13301 0.00006 0.00016 -0.00153 -0.00137 -2.13438 D9 0.01444 0.00001 0.00014 0.00092 0.00107 0.01551 D10 2.14532 -0.00007 -0.00045 -0.00098 -0.00143 2.14389 D11 -1.00876 -0.00004 -0.00016 0.00103 0.00087 -1.00790 D12 3.12698 0.00000 -0.00014 -0.00142 -0.00157 3.12540 D13 0.99609 0.00009 0.00044 0.00049 0.00092 0.99702 D14 2.13301 -0.00006 -0.00016 0.00153 0.00137 2.13438 D15 -0.01444 -0.00001 -0.00014 -0.00093 -0.00107 -0.01551 D16 -2.14532 0.00007 0.00045 0.00098 0.00143 -2.14389 D17 0.95569 0.00005 0.00001 -0.00100 -0.00099 0.95470 D18 3.08298 -0.00005 -0.00073 -0.00400 -0.00471 3.07827 D19 -1.16509 -0.00004 -0.00047 -0.00268 -0.00314 -1.16824 D20 3.11995 0.00010 0.00074 -0.00027 0.00046 3.12041 D21 -1.03594 0.00000 0.00000 -0.00327 -0.00327 -1.03921 D22 0.99917 0.00001 0.00026 -0.00196 -0.00170 0.99747 D23 -1.08025 -0.00006 -0.00041 -0.00096 -0.00138 -1.08164 D24 1.04704 -0.00016 -0.00114 -0.00396 -0.00511 1.04193 D25 3.08215 -0.00015 -0.00088 -0.00265 -0.00354 3.07861 D26 -0.94544 -0.00008 -0.00047 -0.00036 -0.00082 -0.94626 D27 -3.10924 0.00046 0.00417 0.01132 0.01544 -3.09380 D28 1.09266 0.00017 0.00052 0.00332 0.00383 1.09649 D29 1.08170 0.00005 0.00067 0.00097 0.00166 1.08335 D30 -1.08210 0.00059 0.00531 0.01264 0.01791 -1.06419 D31 3.11980 0.00029 0.00166 0.00464 0.00630 3.12610 D32 -3.10524 -0.00010 -0.00056 0.00179 0.00125 -3.10398 D33 1.01415 0.00044 0.00408 0.01347 0.01751 1.03166 D34 -1.06714 0.00015 0.00043 0.00547 0.00590 -1.06124 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11410 -0.00016 -0.00129 -0.00312 -0.00440 2.10970 D37 -2.10323 0.00000 -0.00003 -0.00120 -0.00123 -2.10446 D38 -2.11410 0.00016 0.00129 0.00312 0.00440 -2.10970 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06586 0.00016 0.00125 0.00192 0.00318 2.06903 D41 2.10323 0.00000 0.00003 0.00120 0.00123 2.10446 D42 -2.06586 -0.00016 -0.00125 -0.00192 -0.00318 -2.06903 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95569 -0.00005 -0.00001 0.00100 0.00099 -0.95470 D45 -3.11995 -0.00010 -0.00074 0.00027 -0.00046 -3.12041 D46 1.08025 0.00006 0.00041 0.00096 0.00138 1.08164 D47 -3.08298 0.00005 0.00073 0.00400 0.00471 -3.07827 D48 1.03594 0.00000 0.00000 0.00327 0.00327 1.03921 D49 -1.04704 0.00016 0.00114 0.00396 0.00511 -1.04193 D50 1.16509 0.00004 0.00047 0.00268 0.00314 1.16824 D51 -0.99917 -0.00001 -0.00026 0.00196 0.00170 -0.99747 D52 -3.08215 0.00015 0.00088 0.00265 0.00354 -3.07861 D53 0.94544 0.00008 0.00047 0.00036 0.00082 0.94626 D54 3.10924 -0.00046 -0.00417 -0.01132 -0.01544 3.09380 D55 -1.09266 -0.00017 -0.00052 -0.00332 -0.00383 -1.09649 D56 -1.08170 -0.00005 -0.00067 -0.00097 -0.00166 -1.08335 D57 1.08210 -0.00059 -0.00531 -0.01264 -0.01791 1.06419 D58 -3.11980 -0.00029 -0.00166 -0.00464 -0.00630 -3.12610 D59 3.10524 0.00010 0.00056 -0.00179 -0.00125 3.10398 D60 -1.01415 -0.00044 -0.00408 -0.01347 -0.01751 -1.03166 D61 1.06714 -0.00015 -0.00043 -0.00547 -0.00590 1.06124 D62 2.46106 0.00012 0.00236 -0.02094 -0.01855 2.44251 D63 -1.70340 -0.00037 -0.00398 -0.02132 -0.02531 -1.72871 D64 0.40817 -0.00025 -0.00121 -0.02319 -0.02441 0.38376 D65 -2.46106 -0.00012 -0.00236 0.02094 0.01855 -2.44251 D66 1.70340 0.00037 0.00398 0.02132 0.02531 1.72871 D67 -0.40817 0.00025 0.00121 0.02319 0.02441 -0.38376 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.13296 0.00053 0.00525 0.00801 0.01321 -2.11975 D70 2.13312 0.00033 0.00244 0.00215 0.00459 2.13771 D71 2.13296 -0.00053 -0.00525 -0.00801 -0.01321 2.11975 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01710 -0.00020 -0.00281 -0.00586 -0.00863 -2.02573 D74 -2.13312 -0.00033 -0.00244 -0.00215 -0.00459 -2.13771 D75 2.01710 0.00020 0.00281 0.00586 0.00863 2.02573 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84167 -0.00024 -0.00189 -0.01549 -0.01738 -1.85906 D78 0.24443 -0.00011 -0.00102 -0.01363 -0.01463 0.22980 D79 2.33164 -0.00026 -0.00181 -0.01844 -0.02032 2.31132 D80 1.84167 0.00024 0.00189 0.01549 0.01738 1.85906 D81 -0.24443 0.00011 0.00102 0.01363 0.01463 -0.22980 D82 -2.33164 0.00026 0.00181 0.01844 0.02033 -2.31132 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.071364 0.001800 NO RMS Displacement 0.009931 0.001200 NO Predicted change in Energy=-8.367284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377650 0.264502 0.016870 2 6 0 -0.377650 1.603182 0.016870 3 6 0 -0.271157 2.228346 -1.354694 4 6 0 1.035377 1.711819 -2.026357 5 6 0 1.035377 0.155864 -2.026357 6 6 0 -0.271157 -0.360662 -1.354693 7 1 0 -0.447975 -0.343993 0.914441 8 1 0 -0.447975 2.211678 0.914440 9 1 0 -0.290205 3.321611 -1.320590 10 1 0 1.101022 2.102389 -3.049846 11 1 0 1.101022 -0.234706 -3.049846 12 1 0 -0.290206 -1.453927 -1.320589 13 1 0 1.899710 -0.235799 -1.481704 14 1 0 1.899710 2.103483 -1.481705 15 6 0 -3.343898 0.933842 -1.191143 16 6 0 -1.438175 1.710696 -2.232340 17 6 0 -1.438175 0.156988 -2.232339 18 1 0 -4.404995 0.933842 -1.467960 19 1 0 -1.340821 2.121454 -3.244883 20 1 0 -1.340821 -0.253771 -3.244883 21 1 0 -3.239108 0.933842 -0.096438 22 8 0 -2.727313 -0.209900 -1.748460 23 8 0 -2.727313 2.077584 -1.748461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338679 0.000000 3 C 2.397751 1.511078 0.000000 4 C 2.875091 2.486609 1.557229 0.000000 5 C 2.486609 2.875091 2.540342 1.555954 0.000000 6 C 1.511078 2.397751 2.589007 2.540342 1.557229 7 H 1.086667 2.145244 3.434700 3.882653 3.331439 8 H 2.145244 1.086667 2.276074 3.331439 3.882653 9 H 3.338017 2.179322 1.093963 2.201524 3.503887 10 H 3.868986 3.440992 2.184555 1.097444 2.200181 11 H 3.440992 3.868986 3.289839 2.200181 1.097444 12 H 2.179322 3.338017 3.682480 3.503887 2.201524 13 H 2.771713 3.288456 3.286457 2.199303 1.094129 14 H 3.288456 2.771713 2.178161 1.094129 2.199303 15 C 3.271993 3.271993 3.338297 4.525581 4.525581 16 C 2.876653 2.489019 1.549243 2.482114 2.928889 17 C 2.489019 2.876653 2.534308 2.928889 2.482114 18 H 4.344220 4.344220 4.333266 5.524012 5.524012 19 H 3.874920 3.440253 2.174494 2.701652 3.315820 20 H 3.440253 3.874920 3.298166 3.315820 2.701652 21 H 2.940884 2.940884 3.473857 4.754058 4.754058 22 O 2.976972 3.453197 3.483216 4.234155 3.790626 23 O 3.453197 2.976972 2.492084 3.790626 4.234155 6 7 8 9 10 6 C 0.000000 7 H 2.276074 0.000000 8 H 3.434700 2.555672 0.000000 9 H 3.682480 4.296150 2.500440 0.000000 10 H 3.289839 4.909150 4.257570 2.532261 0.000000 11 H 2.184555 4.257570 4.909150 4.192043 2.337095 12 H 1.093963 2.500440 4.296150 4.775538 4.192043 13 H 2.178161 3.356314 4.152503 4.180532 2.926448 14 H 3.286457 4.152503 3.356314 2.511080 1.759822 15 C 3.338297 3.801673 3.801673 3.878561 4.957579 16 C 2.534308 3.886447 3.336721 2.178111 2.696157 17 C 1.549244 3.336721 3.886447 3.487687 3.301579 18 H 4.333266 4.792359 4.792359 4.759691 5.846717 19 H 3.298166 4.916867 4.255031 2.499415 2.449694 20 H 2.174494 4.255031 4.916867 4.194049 3.398842 21 H 3.473857 3.231898 3.231898 3.986981 5.378183 22 O 2.492084 3.507763 4.260336 4.312091 4.657943 23 O 3.483216 4.260336 3.507763 2.769507 4.043559 11 12 13 14 15 11 H 0.000000 12 H 2.532261 0.000000 13 H 1.759822 2.511080 0.000000 14 H 2.926448 4.180532 2.339282 0.000000 15 C 4.957579 3.878561 5.380326 5.380326 0.000000 16 C 3.301579 3.487687 3.936213 3.443721 2.306376 17 C 2.696157 2.178111 3.443721 3.936213 2.306376 18 H 5.846717 4.759691 6.412297 6.412297 1.096611 19 H 3.398842 4.194049 4.377954 3.689195 3.104930 20 H 2.449694 2.499415 3.689195 4.377954 3.104930 21 H 5.378183 3.986981 5.449264 5.449264 1.099710 22 O 4.043559 2.769507 4.634778 5.179984 1.413833 23 O 4.657943 4.312091 5.179984 4.634778 1.413833 16 17 18 19 20 16 C 0.000000 17 C 1.553708 0.000000 18 H 3.160665 3.160665 0.000000 19 H 1.097016 2.212205 3.735913 0.000000 20 H 2.212205 1.097016 3.735913 2.375225 0.000000 21 H 2.899817 2.899817 1.800102 3.863499 3.863499 22 O 2.363198 1.424999 2.049742 3.097879 2.040482 23 O 1.424999 2.363198 2.049742 2.040482 3.097879 21 22 23 21 H 0.000000 22 O 2.073465 0.000000 23 O 2.073465 2.287483 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630648 0.669340 1.479954 2 6 0 -0.630648 -0.669340 1.479954 3 6 0 -0.730816 -1.294504 0.107914 4 6 0 -2.034238 -0.777977 -0.569768 5 6 0 -2.034238 0.777977 -0.569767 6 6 0 -0.730816 1.294504 0.107914 7 1 0 -0.564462 1.277836 2.377839 8 1 0 -0.564462 -1.277836 2.377839 9 1 0 -0.711924 -2.387769 0.142105 10 1 0 -2.095163 -1.168547 -1.593548 11 1 0 -2.095163 1.168547 -1.593548 12 1 0 -0.711924 2.387769 0.142105 13 1 0 -2.901074 1.169641 -0.029106 14 1 0 -2.901074 -1.169641 -0.029106 15 6 0 2.341139 0.000000 0.285631 16 6 0 0.440237 -0.776854 -0.764342 17 6 0 0.440237 0.776854 -0.764342 18 1 0 3.403501 0.000000 0.013710 19 1 0 0.347553 -1.187612 -1.777323 20 1 0 0.347553 1.187612 -1.777323 21 1 0 2.231302 0.000000 1.379842 22 8 0 1.727130 1.143742 -0.274523 23 8 0 1.727130 -1.143742 -0.274523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402269 1.1629130 1.0599383 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9762565445 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000468 0.000000 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. 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) = -500.585707230 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069300 -0.000043772 0.000018176 2 6 0.000069296 0.000043774 0.000018176 3 6 -0.000001213 0.000048099 0.000001529 4 6 0.000028938 0.000034310 0.000016009 5 6 0.000028936 -0.000034310 0.000016007 6 6 -0.000001216 -0.000048097 0.000001529 7 1 -0.000003328 -0.000000674 0.000003046 8 1 -0.000003327 0.000000672 0.000003044 9 1 -0.000000961 -0.000027195 -0.000000520 10 1 0.000001344 -0.000001456 0.000002755 11 1 0.000001343 0.000001456 0.000002756 12 1 -0.000000961 0.000027195 -0.000000520 13 1 -0.000008156 -0.000006530 -0.000000336 14 1 -0.000008157 0.000006530 -0.000000337 15 6 0.000014390 -0.000000001 -0.000149374 16 6 0.000145368 0.000027002 -0.000044961 17 6 0.000145369 -0.000027007 -0.000044971 18 1 -0.000015165 0.000000000 -0.000047395 19 1 -0.000094106 0.000020185 -0.000003413 20 1 -0.000094107 -0.000020183 -0.000003412 21 1 -0.000048452 -0.000000001 -0.000047860 22 8 -0.000112569 0.000198744 0.000130037 23 8 -0.000112568 -0.000198741 0.000130033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198744 RMS 0.000061284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159821 RMS 0.000041616 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-05 DEPred=-8.37D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 8.4853D-01 2.7566D-01 Trust test= 9.91D-01 RLast= 9.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00604 0.01072 0.01354 Eigenvalues --- 0.01944 0.02160 0.02587 0.02746 0.03346 Eigenvalues --- 0.03460 0.04057 0.04069 0.04131 0.04362 Eigenvalues --- 0.04525 0.04827 0.05607 0.06110 0.06539 Eigenvalues --- 0.06962 0.07012 0.07848 0.07894 0.08186 Eigenvalues --- 0.08662 0.08909 0.09704 0.10017 0.10044 Eigenvalues --- 0.10504 0.10687 0.10958 0.11420 0.12097 Eigenvalues --- 0.16724 0.16846 0.19297 0.19975 0.21986 Eigenvalues --- 0.22300 0.23703 0.24259 0.25182 0.25360 Eigenvalues --- 0.26677 0.28186 0.28223 0.29745 0.31382 Eigenvalues --- 0.31427 0.31473 0.31673 0.31719 0.31790 Eigenvalues --- 0.32386 0.32684 0.32762 0.34286 0.37711 Eigenvalues --- 0.37892 0.37930 0.52263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.60184068D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03548 -0.03548 Iteration 1 RMS(Cart)= 0.00214328 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52974 0.00004 0.00001 0.00009 0.00010 2.52984 R2 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R3 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R4 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R5 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R6 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R7 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R8 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R9 2.94033 0.00005 0.00008 0.00016 0.00024 2.94057 R10 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R11 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R12 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R13 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R14 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R15 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R16 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R17 2.07229 0.00003 0.00002 0.00024 0.00026 2.07256 R18 2.07815 -0.00005 0.00004 0.00008 0.00013 2.07828 R19 2.67176 -0.00016 0.00011 -0.00087 -0.00075 2.67100 R20 2.67176 -0.00016 0.00011 -0.00087 -0.00075 2.67100 R21 2.93608 0.00002 0.00000 -0.00019 -0.00019 2.93589 R22 2.07306 0.00000 0.00003 0.00000 0.00002 2.07308 R23 2.69286 0.00012 -0.00009 0.00036 0.00026 2.69312 R24 2.07306 0.00000 0.00003 0.00000 0.00002 2.07308 R25 2.69286 0.00012 -0.00009 0.00036 0.00026 2.69312 A1 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A2 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16504 A3 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A4 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A5 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16504 A6 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A7 1.88956 -0.00004 0.00010 -0.00016 -0.00007 1.88950 A8 1.96485 -0.00001 -0.00003 0.00004 0.00001 1.96486 A9 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A10 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A11 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A12 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A13 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A14 1.91176 0.00000 -0.00009 0.00009 0.00000 1.91176 A15 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A16 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A17 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A18 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A19 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A20 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A21 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A22 1.91176 0.00000 -0.00009 0.00009 0.00000 1.91176 A23 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A24 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A25 1.88956 -0.00004 0.00010 -0.00016 -0.00007 1.88950 A26 1.96485 -0.00001 -0.00003 0.00004 0.00001 1.96486 A27 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89944 A28 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A29 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A30 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A31 1.92142 0.00000 -0.00022 -0.00046 -0.00067 1.92075 A32 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A33 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A34 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A35 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A36 1.88478 -0.00005 0.00015 0.00065 0.00079 1.88557 A37 1.91148 -0.00001 -0.00001 0.00007 0.00006 1.91154 A38 1.90807 -0.00001 -0.00017 0.00071 0.00054 1.90861 A39 1.98567 0.00012 0.00010 -0.00039 -0.00029 1.98538 A40 1.95458 0.00003 -0.00037 0.00038 0.00001 1.95459 A41 1.83119 -0.00008 0.00009 -0.00007 0.00001 1.83121 A42 1.87266 -0.00006 0.00037 -0.00073 -0.00037 1.87229 A43 1.91148 -0.00001 -0.00001 0.00007 0.00006 1.91154 A44 1.90807 -0.00001 -0.00017 0.00071 0.00054 1.90861 A45 1.98567 0.00012 0.00010 -0.00039 -0.00029 1.98538 A46 1.95458 0.00003 -0.00037 0.00038 0.00001 1.95459 A47 1.83119 -0.00008 0.00009 -0.00007 0.00001 1.83121 A48 1.87266 -0.00006 0.00037 -0.00073 -0.00037 1.87229 A49 1.89663 0.00012 0.00004 0.00119 0.00121 1.89785 A50 1.89663 0.00012 0.00004 0.00119 0.00121 1.89785 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14089 -0.00002 -0.00002 -0.00014 -0.00016 3.14073 D3 -3.14089 0.00002 0.00002 0.00014 0.00016 -3.14073 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00790 0.00003 -0.00003 0.00011 0.00008 1.00797 D6 -3.12540 0.00001 0.00006 0.00002 0.00008 -3.12532 D7 -0.99702 0.00003 -0.00003 0.00001 -0.00002 -0.99704 D8 -2.13438 0.00001 -0.00005 -0.00003 -0.00008 -2.13446 D9 0.01551 -0.00001 0.00004 -0.00011 -0.00008 0.01543 D10 2.14389 0.00001 -0.00005 -0.00012 -0.00017 2.14372 D11 -1.00790 -0.00003 0.00003 -0.00011 -0.00008 -1.00797 D12 3.12540 -0.00001 -0.00006 -0.00002 -0.00008 3.12532 D13 0.99702 -0.00003 0.00003 -0.00001 0.00002 0.99704 D14 2.13438 -0.00001 0.00005 0.00003 0.00008 2.13446 D15 -0.01551 0.00001 -0.00004 0.00011 0.00008 -0.01543 D16 -2.14389 -0.00001 0.00005 0.00012 0.00017 -2.14372 D17 0.95470 0.00003 -0.00004 0.00009 0.00006 0.95476 D18 3.07827 0.00002 -0.00017 0.00009 -0.00008 3.07819 D19 -1.16824 0.00002 -0.00011 0.00007 -0.00004 -1.16828 D20 3.12041 0.00000 0.00002 0.00003 0.00004 3.12045 D21 -1.03921 0.00000 -0.00012 0.00002 -0.00009 -1.03930 D22 0.99747 -0.00001 -0.00006 0.00000 -0.00006 0.99741 D23 -1.08164 -0.00001 -0.00005 0.00020 0.00015 -1.08149 D24 1.04193 -0.00002 -0.00018 0.00019 0.00001 1.04194 D25 3.07861 -0.00002 -0.00013 0.00017 0.00005 3.07865 D26 -0.94626 0.00003 -0.00003 -0.00001 -0.00004 -0.94630 D27 -3.09380 0.00000 0.00055 -0.00099 -0.00044 -3.09424 D28 1.09649 0.00000 0.00014 -0.00030 -0.00017 1.09632 D29 1.08335 0.00001 0.00006 -0.00015 -0.00010 1.08326 D30 -1.06419 -0.00002 0.00064 -0.00113 -0.00049 -1.06468 D31 3.12610 -0.00002 0.00022 -0.00044 -0.00022 3.12588 D32 -3.10398 0.00001 0.00004 -0.00001 0.00004 -3.10394 D33 1.03166 -0.00002 0.00062 -0.00098 -0.00036 1.03130 D34 -1.06124 -0.00002 0.00021 -0.00029 -0.00008 -1.06132 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10970 0.00000 -0.00016 0.00008 -0.00007 2.10962 D37 -2.10446 0.00000 -0.00004 0.00007 0.00002 -2.10443 D38 -2.10970 0.00000 0.00016 -0.00008 0.00007 -2.10962 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06903 0.00000 0.00011 -0.00001 0.00010 2.06913 D41 2.10446 0.00000 0.00004 -0.00007 -0.00002 2.10443 D42 -2.06903 0.00000 -0.00011 0.00001 -0.00010 -2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95470 -0.00003 0.00004 -0.00009 -0.00006 -0.95476 D45 -3.12041 0.00000 -0.00002 -0.00003 -0.00004 -3.12045 D46 1.08164 0.00001 0.00005 -0.00020 -0.00015 1.08149 D47 -3.07827 -0.00002 0.00017 -0.00009 0.00008 -3.07819 D48 1.03921 0.00000 0.00012 -0.00002 0.00009 1.03930 D49 -1.04193 0.00002 0.00018 -0.00019 -0.00001 -1.04194 D50 1.16824 -0.00002 0.00011 -0.00007 0.00004 1.16828 D51 -0.99747 0.00001 0.00006 0.00000 0.00006 -0.99741 D52 -3.07861 0.00002 0.00013 -0.00017 -0.00005 -3.07865 D53 0.94626 -0.00003 0.00003 0.00001 0.00004 0.94630 D54 3.09380 0.00000 -0.00055 0.00099 0.00044 3.09424 D55 -1.09649 0.00000 -0.00014 0.00030 0.00017 -1.09632 D56 -1.08335 -0.00001 -0.00006 0.00015 0.00010 -1.08326 D57 1.06419 0.00002 -0.00064 0.00113 0.00049 1.06468 D58 -3.12610 0.00002 -0.00022 0.00044 0.00022 -3.12588 D59 3.10398 -0.00001 -0.00004 0.00001 -0.00004 3.10394 D60 -1.03166 0.00002 -0.00062 0.00098 0.00036 -1.03130 D61 1.06124 0.00002 -0.00021 0.00029 0.00008 1.06132 D62 2.44251 -0.00006 -0.00066 -0.00600 -0.00666 2.43585 D63 -1.72871 -0.00004 -0.00090 -0.00662 -0.00752 -1.73622 D64 0.38376 -0.00006 -0.00087 -0.00643 -0.00730 0.37646 D65 -2.44251 0.00006 0.00066 0.00600 0.00666 -2.43585 D66 1.72871 0.00004 0.00090 0.00662 0.00752 1.73622 D67 -0.38376 0.00006 0.00087 0.00643 0.00730 -0.37646 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11975 -0.00001 0.00047 -0.00119 -0.00072 -2.12047 D70 2.13771 0.00009 0.00016 -0.00047 -0.00030 2.13741 D71 2.11975 0.00001 -0.00047 0.00119 0.00072 2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02573 0.00009 -0.00031 0.00073 0.00042 -2.02531 D74 -2.13771 -0.00009 -0.00016 0.00047 0.00030 -2.13741 D75 2.02573 -0.00009 0.00031 -0.00073 -0.00042 2.02531 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85906 -0.00004 -0.00062 -0.00366 -0.00428 -1.86333 D78 0.22980 -0.00003 -0.00052 -0.00384 -0.00436 0.22544 D79 2.31132 -0.00006 -0.00072 -0.00379 -0.00451 2.30681 D80 1.85906 0.00004 0.00062 0.00366 0.00428 1.86333 D81 -0.22980 0.00003 0.00052 0.00384 0.00436 -0.22544 D82 -2.31132 0.00006 0.00072 0.00379 0.00451 -2.30681 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017297 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-1.962003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375768 0.264477 0.017290 2 6 0 -0.375768 1.603208 0.017290 3 6 0 -0.270282 2.228386 -1.354372 4 6 0 1.035858 1.711882 -2.026879 5 6 0 1.035857 0.155801 -2.026879 6 6 0 -0.270283 -0.360702 -1.354371 7 1 0 -0.445583 -0.343939 0.914968 8 1 0 -0.445582 2.211624 0.914967 9 1 0 -0.289386 3.321599 -1.320267 10 1 0 1.100780 2.102349 -3.050447 11 1 0 1.100780 -0.234667 -3.050446 12 1 0 -0.289386 -1.453915 -1.320266 13 1 0 1.900464 -0.235990 -1.482789 14 1 0 1.900464 2.103673 -1.482789 15 6 0 -3.346228 0.933842 -1.192542 16 6 0 -1.438044 1.710646 -2.231020 17 6 0 -1.438044 0.157038 -2.231020 18 1 0 -4.405903 0.933842 -1.475296 19 1 0 -1.342284 2.121420 -3.243723 20 1 0 -1.342285 -0.253737 -3.243722 21 1 0 -3.248262 0.933842 -0.097138 22 8 0 -2.726744 -0.209904 -1.745608 23 8 0 -2.726744 2.077588 -1.745608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338731 0.000000 3 C 2.397816 1.511102 0.000000 4 C 2.875117 2.486589 1.557255 0.000000 5 C 2.486589 2.875117 2.540448 1.556082 0.000000 6 C 1.511102 2.397816 2.589088 2.540448 1.557255 7 H 1.086678 2.145246 3.434747 3.882722 3.331496 8 H 2.145246 1.086678 2.276162 3.331496 3.882722 9 H 3.338041 2.179309 1.093912 2.201535 3.503976 10 H 3.868976 3.440980 2.184575 1.097438 2.200218 11 H 3.440980 3.868976 3.289849 2.200218 1.097438 12 H 2.179309 3.338041 3.682508 3.503976 2.201535 13 H 2.771630 3.288482 3.286606 2.199496 1.094110 14 H 3.288482 2.771630 2.178115 1.094110 2.199496 15 C 3.276488 3.276488 3.341179 4.528150 4.528150 16 C 2.876584 2.488950 1.549269 2.482310 2.929062 17 C 2.488950 2.876584 2.534297 2.929062 2.482310 18 H 4.349466 4.349466 4.335185 5.524704 5.524704 19 H 3.875125 3.440480 2.174920 2.702589 3.316614 20 H 3.440480 3.875125 3.298449 3.316614 2.702589 21 H 2.951671 2.951671 3.482074 4.762660 4.762660 22 O 2.976564 3.452864 3.483178 4.234330 3.790782 23 O 3.452864 2.976564 2.491989 3.790782 4.234330 6 7 8 9 10 6 C 0.000000 7 H 2.276162 0.000000 8 H 3.434747 2.555563 0.000000 9 H 3.682508 4.296143 2.500543 0.000000 10 H 3.289849 4.909183 4.257662 2.532321 0.000000 11 H 2.184575 4.257662 4.909183 4.192029 2.337016 12 H 1.093912 2.500543 4.296143 4.775514 4.192029 13 H 2.178115 3.356311 4.152587 4.180704 2.926581 14 H 3.286606 4.152587 3.356311 2.511015 1.759842 15 C 3.341179 3.806320 3.806320 3.880977 4.959143 16 C 2.534297 3.886328 3.336645 2.178086 2.696390 17 C 1.549269 3.336645 3.886328 3.487597 3.301715 18 H 4.335185 4.798982 4.798982 4.761421 5.845517 19 H 3.298449 4.916989 4.255222 2.499742 2.450772 20 H 2.174920 4.255222 4.916989 4.194199 3.399568 21 H 3.482074 3.242236 3.242236 3.994042 5.385314 22 O 2.491989 3.507183 4.259831 4.311977 4.658225 23 O 3.483178 4.259831 3.507183 2.769331 4.043904 11 12 13 14 15 11 H 0.000000 12 H 2.532321 0.000000 13 H 1.759842 2.511015 0.000000 14 H 2.926581 4.180704 2.339663 0.000000 15 C 4.959143 3.880977 5.383356 5.383356 0.000000 16 C 3.301715 3.487597 3.936353 3.443829 2.307169 17 C 2.696390 2.178086 3.443829 3.936353 2.307169 18 H 5.845517 4.761421 6.413956 6.413956 1.096750 19 H 3.399568 4.194199 4.378776 3.690070 3.103784 20 H 2.450772 2.499742 3.690070 4.378776 3.103784 21 H 5.385314 3.994042 5.458746 5.458746 1.099777 22 O 4.043904 2.769331 4.634739 5.180035 1.413434 23 O 4.658225 4.311977 5.180035 4.634739 1.413434 16 17 18 19 20 16 C 0.000000 17 C 1.553608 0.000000 18 H 3.159546 3.159546 0.000000 19 H 1.097029 2.212133 3.731412 0.000000 20 H 2.212133 1.097029 3.731412 2.375157 0.000000 21 H 2.904095 2.904095 1.799849 3.865758 3.865758 22 O 2.363236 1.425138 2.049585 3.097765 2.040342 23 O 1.425138 2.363236 2.049585 2.040342 3.097765 21 22 23 21 H 0.000000 22 O 2.073063 0.000000 23 O 2.073063 2.287491 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631844 0.669366 1.479914 2 6 0 -0.631844 -0.669366 1.479914 3 6 0 -0.731300 -1.294544 0.107802 4 6 0 -2.034471 -0.778041 -0.570440 5 6 0 -2.034471 0.778041 -0.570440 6 6 0 -0.731300 1.294544 0.107802 7 1 0 -0.565976 1.277782 2.377890 8 1 0 -0.565976 -1.277782 2.377890 9 1 0 -0.712347 -2.387757 0.141991 10 1 0 -2.094894 -1.168508 -1.594283 11 1 0 -2.094894 1.168508 -1.594283 12 1 0 -0.712347 2.387757 0.141991 13 1 0 -2.901460 1.169831 -0.030156 14 1 0 -2.901461 -1.169831 -0.030156 15 6 0 2.343905 0.000000 0.283150 16 6 0 0.440304 -0.776804 -0.763706 17 6 0 0.440304 0.776804 -0.763706 18 1 0 3.404813 0.000000 0.005056 19 1 0 0.348996 -1.187578 -1.776819 20 1 0 0.348996 1.187578 -1.776819 21 1 0 2.241124 0.000000 1.378113 22 8 0 1.726858 1.143746 -0.272634 23 8 0 1.726858 -1.143746 -0.272634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406890 1.1623671 1.0593412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9185156549 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709527 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017951 0.000012231 0.000010017 2 6 0.000017952 -0.000012232 0.000010016 3 6 -0.000014212 0.000003523 0.000005196 4 6 -0.000015926 -0.000017700 0.000003940 5 6 -0.000015924 0.000017701 0.000003941 6 6 -0.000014212 -0.000003524 0.000005197 7 1 -0.000000569 -0.000002099 -0.000012030 8 1 -0.000000569 0.000002099 -0.000012028 9 1 0.000004317 0.000004649 -0.000000008 10 1 0.000006293 0.000001952 -0.000000238 11 1 0.000006292 -0.000001952 -0.000000239 12 1 0.000004318 -0.000004649 -0.000000008 13 1 0.000003902 0.000001407 0.000002120 14 1 0.000003902 -0.000001408 0.000002120 15 6 -0.000085558 0.000000000 0.000070192 16 6 -0.000001569 0.000003388 -0.000006523 17 6 -0.000001571 -0.000003387 -0.000006523 18 1 -0.000004537 0.000000000 -0.000036726 19 1 -0.000007249 0.000014503 -0.000001278 20 1 -0.000007248 -0.000014504 -0.000001277 21 1 0.000006145 0.000000000 -0.000016070 22 8 0.000049036 -0.000005273 -0.000009896 23 8 0.000049036 0.000005273 -0.000009897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085558 RMS 0.000018224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037807 RMS 0.000009015 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.30D-06 DEPred=-1.96D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2472D-02 Trust test= 1.17D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00492 0.01068 0.01354 Eigenvalues --- 0.01948 0.02160 0.02587 0.02752 0.03346 Eigenvalues --- 0.03460 0.04057 0.04061 0.04125 0.04368 Eigenvalues --- 0.04525 0.04827 0.05676 0.06110 0.06472 Eigenvalues --- 0.06962 0.07000 0.07848 0.07979 0.08178 Eigenvalues --- 0.08591 0.08909 0.09700 0.10022 0.10044 Eigenvalues --- 0.10536 0.10686 0.10983 0.11420 0.12097 Eigenvalues --- 0.16413 0.16846 0.19297 0.19975 0.21986 Eigenvalues --- 0.22204 0.23702 0.24272 0.25179 0.25359 Eigenvalues --- 0.26959 0.28221 0.28911 0.29885 0.31381 Eigenvalues --- 0.31427 0.31473 0.31698 0.31719 0.31790 Eigenvalues --- 0.32386 0.32660 0.32764 0.34581 0.37636 Eigenvalues --- 0.37741 0.37892 0.52289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.99172552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19520 -0.19118 -0.00402 Iteration 1 RMS(Cart)= 0.00062455 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52984 -0.00001 0.00002 -0.00003 -0.00001 2.52982 R2 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R3 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R4 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R5 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R6 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R7 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R8 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R9 2.94057 -0.00002 0.00006 -0.00011 -0.00006 2.94051 R10 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R11 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R12 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R13 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R14 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R15 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R16 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R17 2.07256 0.00001 0.00005 0.00001 0.00006 2.07262 R18 2.07828 -0.00001 0.00003 -0.00006 -0.00003 2.07825 R19 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R20 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R21 2.93589 0.00002 -0.00004 0.00003 -0.00001 2.93588 R22 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R23 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R24 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R25 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16504 0.00001 -0.00003 0.00011 0.00007 2.16512 A3 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16504 0.00001 -0.00003 0.00011 0.00007 2.16512 A6 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A7 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A8 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A9 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A10 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A11 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A12 1.91606 0.00000 -0.00001 0.00004 0.00003 1.91609 A13 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A14 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A15 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A16 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A17 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A18 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A19 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A20 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A21 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A22 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A23 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A24 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A25 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A26 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A27 1.89944 0.00002 -0.00003 0.00005 0.00003 1.89946 A28 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A29 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A30 1.91606 0.00000 -0.00001 0.00004 0.00003 1.91609 A31 1.92075 0.00002 -0.00016 0.00039 0.00024 1.92099 A32 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A33 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A34 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A35 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A36 1.88557 -0.00004 0.00017 -0.00011 0.00006 1.88563 A37 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A38 1.90861 -0.00001 0.00009 -0.00010 -0.00001 1.90859 A39 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A40 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A41 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A42 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A43 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A44 1.90861 -0.00001 0.00009 -0.00010 -0.00001 1.90859 A45 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A46 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A47 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A48 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A49 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 A50 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14073 0.00000 -0.00003 0.00001 -0.00002 3.14071 D3 -3.14073 0.00000 0.00003 -0.00001 0.00002 -3.14071 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00797 0.00000 0.00001 0.00000 0.00001 1.00799 D6 -3.12532 0.00000 0.00002 -0.00006 -0.00004 -3.12536 D7 -0.99704 0.00001 -0.00001 0.00003 0.00002 -0.99701 D8 -2.13446 0.00000 -0.00002 0.00002 -0.00001 -2.13447 D9 0.01543 0.00000 -0.00001 -0.00005 -0.00006 0.01537 D10 2.14372 0.00001 -0.00004 0.00004 0.00000 2.14372 D11 -1.00797 0.00000 -0.00001 0.00000 -0.00001 -1.00799 D12 3.12532 0.00000 -0.00002 0.00006 0.00004 3.12536 D13 0.99704 -0.00001 0.00001 -0.00003 -0.00002 0.99701 D14 2.13446 0.00000 0.00002 -0.00002 0.00001 2.13447 D15 -0.01543 0.00000 0.00001 0.00005 0.00006 -0.01537 D16 -2.14372 -0.00001 0.00004 -0.00004 0.00000 -2.14372 D17 0.95476 0.00000 0.00001 0.00001 0.00002 0.95478 D18 3.07819 0.00001 -0.00003 0.00012 0.00009 3.07828 D19 -1.16828 0.00001 -0.00002 0.00008 0.00006 -1.16823 D20 3.12045 0.00000 0.00001 -0.00002 -0.00001 3.12044 D21 -1.03930 0.00000 -0.00003 0.00008 0.00005 -1.03925 D22 0.99741 0.00000 -0.00002 0.00004 0.00002 0.99744 D23 -1.08149 -0.00001 0.00002 -0.00002 0.00001 -1.08148 D24 1.04194 0.00000 -0.00002 0.00009 0.00007 1.04201 D25 3.07865 0.00000 -0.00001 0.00005 0.00004 3.07870 D26 -0.94630 0.00001 -0.00001 0.00003 0.00002 -0.94628 D27 -3.09424 0.00000 -0.00002 -0.00005 -0.00007 -3.09431 D28 1.09632 0.00001 -0.00002 0.00003 0.00002 1.09634 D29 1.08326 0.00000 -0.00001 0.00000 -0.00001 1.08324 D30 -1.06468 -0.00001 -0.00002 -0.00008 -0.00010 -1.06479 D31 3.12588 0.00000 -0.00002 0.00000 -0.00002 3.12586 D32 -3.10394 0.00000 0.00001 -0.00004 -0.00003 -3.10397 D33 1.03130 -0.00001 0.00000 -0.00012 -0.00012 1.03118 D34 -1.06132 0.00000 0.00001 -0.00004 -0.00003 -1.06135 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10962 0.00000 -0.00003 0.00012 0.00008 2.10970 D37 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D38 -2.10962 0.00000 0.00003 -0.00012 -0.00008 -2.10970 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06913 0.00000 0.00003 -0.00009 -0.00006 2.06907 D41 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D42 -2.06913 0.00000 -0.00003 0.00009 0.00006 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95476 0.00000 -0.00001 -0.00001 -0.00002 -0.95478 D45 -3.12045 0.00000 -0.00001 0.00002 0.00001 -3.12044 D46 1.08149 0.00001 -0.00002 0.00002 -0.00001 1.08148 D47 -3.07819 -0.00001 0.00003 -0.00012 -0.00009 -3.07828 D48 1.03930 0.00000 0.00003 -0.00008 -0.00005 1.03925 D49 -1.04194 0.00000 0.00002 -0.00009 -0.00007 -1.04201 D50 1.16828 -0.00001 0.00002 -0.00008 -0.00006 1.16823 D51 -0.99741 0.00000 0.00002 -0.00004 -0.00002 -0.99744 D52 -3.07865 0.00000 0.00001 -0.00005 -0.00004 -3.07870 D53 0.94630 -0.00001 0.00001 -0.00003 -0.00002 0.94628 D54 3.09424 0.00000 0.00002 0.00005 0.00007 3.09431 D55 -1.09632 -0.00001 0.00002 -0.00003 -0.00002 -1.09634 D56 -1.08326 0.00000 0.00001 0.00000 0.00001 -1.08324 D57 1.06468 0.00001 0.00002 0.00008 0.00010 1.06479 D58 -3.12588 0.00000 0.00002 0.00000 0.00002 -3.12586 D59 3.10394 0.00000 -0.00001 0.00004 0.00003 3.10397 D60 -1.03130 0.00001 0.00000 0.00012 0.00012 -1.03118 D61 1.06132 0.00000 -0.00001 0.00004 0.00003 1.06135 D62 2.43585 -0.00003 -0.00138 -0.00085 -0.00222 2.43362 D63 -1.73622 0.00000 -0.00157 -0.00046 -0.00203 -1.73825 D64 0.37646 -0.00002 -0.00152 -0.00063 -0.00216 0.37430 D65 -2.43585 0.00003 0.00138 0.00085 0.00222 -2.43362 D66 1.73622 0.00000 0.00157 0.00046 0.00203 1.73825 D67 -0.37646 0.00002 0.00152 0.00063 0.00216 -0.37430 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12047 0.00000 -0.00009 0.00005 -0.00003 -2.12051 D70 2.13741 0.00001 -0.00004 -0.00009 -0.00013 2.13728 D71 2.12047 0.00000 0.00009 -0.00005 0.00003 2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02531 0.00001 0.00005 -0.00014 -0.00010 -2.02540 D74 -2.13741 -0.00001 0.00004 0.00009 0.00013 -2.13728 D75 2.02531 -0.00001 -0.00005 0.00014 0.00010 2.02540 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86333 0.00000 -0.00090 -0.00032 -0.00122 -1.86456 D78 0.22544 0.00000 -0.00091 -0.00035 -0.00126 0.22418 D79 2.30681 0.00000 -0.00096 -0.00016 -0.00112 2.30568 D80 1.86333 0.00000 0.00090 0.00032 0.00122 1.86456 D81 -0.22544 0.00000 0.00091 0.00035 0.00126 -0.22418 D82 -2.30681 0.00000 0.00096 0.00016 0.00112 -2.30568 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004804 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-1.322396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375219 0.264480 0.017430 2 6 0 -0.375219 1.603204 0.017429 3 6 0 -0.270094 2.228383 -1.354256 4 6 0 1.035883 1.711868 -2.027042 5 6 0 1.035883 0.155816 -2.027042 6 6 0 -0.270094 -0.360699 -1.354255 7 1 0 -0.444812 -0.343996 0.915069 8 1 0 -0.444812 2.211680 0.915068 9 1 0 -0.289149 3.321602 -1.320151 10 1 0 1.100666 2.102361 -3.050613 11 1 0 1.100665 -0.234678 -3.050613 12 1 0 -0.289149 -1.453918 -1.320150 13 1 0 1.900612 -0.235943 -1.483111 14 1 0 1.900613 2.103626 -1.483112 15 6 0 -3.346974 0.933842 -1.192845 16 6 0 -1.438053 1.710643 -2.230640 17 6 0 -1.438053 0.157040 -2.230640 18 1 0 -4.406149 0.933842 -1.477598 19 1 0 -1.342559 2.121507 -3.243352 20 1 0 -1.342559 -0.253824 -3.243351 21 1 0 -3.250804 0.933842 -0.097295 22 8 0 -2.726500 -0.209977 -1.744799 23 8 0 -2.726500 2.077660 -1.744799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540424 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540424 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.868970 3.440970 2.184603 1.097442 2.200212 11 H 3.440970 3.868970 3.289875 2.200212 1.097442 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 2.771544 3.288387 3.286559 2.199450 1.094117 14 H 3.288387 2.771544 2.178103 1.094117 2.199450 15 C 3.277825 3.277825 3.342017 4.528868 4.528868 16 C 2.876599 2.488971 1.549269 2.482301 2.929045 17 C 2.488971 2.876599 2.534293 2.929045 2.482301 18 H 4.351039 4.351039 4.335666 5.524756 5.524756 19 H 3.875176 3.440506 2.174923 2.702629 3.316676 20 H 3.440506 3.875176 3.298517 3.316676 2.702629 21 H 2.954690 2.954690 3.484310 4.764969 4.764969 22 O 2.976421 3.452766 3.483110 4.234227 3.790645 23 O 3.452766 2.976421 2.491821 3.790645 4.234227 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500472 0.000000 10 H 3.289875 4.909154 4.257591 2.532317 0.000000 11 H 2.184603 4.257591 4.909154 4.192041 2.337039 12 H 1.093917 2.500472 4.296166 4.775520 4.192041 13 H 2.178103 3.356182 4.152486 4.180638 2.926541 14 H 3.286559 4.152486 3.356182 2.510991 1.759823 15 C 3.342017 3.807717 3.807717 3.881739 4.959660 16 C 2.534293 3.886329 3.336622 2.178109 2.696459 17 C 1.549269 3.336622 3.886329 3.487610 3.301776 18 H 4.335666 4.801032 4.801032 4.761919 5.845068 19 H 3.298517 4.917023 4.255178 2.499720 2.450890 20 H 2.174923 4.255178 4.917023 4.194287 3.399721 21 H 3.484310 3.245203 3.245203 3.996019 5.387282 22 O 2.491821 3.506987 4.259744 4.311966 4.658245 23 O 3.483110 4.259744 3.506987 2.769187 4.043879 11 12 13 14 15 11 H 0.000000 12 H 2.532317 0.000000 13 H 1.759823 2.510991 0.000000 14 H 2.926541 4.180638 2.339569 0.000000 15 C 4.959660 3.881739 5.384219 5.384219 0.000000 16 C 3.301776 3.487610 3.936329 3.443824 2.307470 17 C 2.696459 2.178109 3.443824 3.936329 2.307470 18 H 5.845068 4.761919 6.414333 6.414333 1.096784 19 H 3.399721 4.194287 4.378833 3.690112 3.103676 20 H 2.450890 2.499720 3.690112 4.378833 3.103676 21 H 5.387282 3.996019 5.461316 5.461316 1.099763 22 O 4.043879 2.769187 4.634579 5.179904 1.413493 23 O 4.658245 4.311966 5.179904 4.634579 1.413493 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 3.159127 3.159127 0.000000 19 H 1.097047 2.212202 3.730150 0.000000 20 H 2.212202 1.097047 3.730150 2.375331 0.000000 21 H 2.905279 2.905279 1.800015 3.866473 3.866473 22 O 2.363243 1.425074 2.049619 3.097865 2.040312 23 O 1.425074 2.363243 2.049619 2.040312 3.097865 21 22 23 21 H 0.000000 22 O 2.073037 0.000000 23 O 2.073037 2.287637 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C9H12O2)] New FWG=CS [SG(C1H2),X(C8H10O2)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479911 -0.632218 -0.669362 2 6 0 -1.479911 -0.632218 0.669362 3 6 0 -0.107783 -0.731394 1.294541 4 6 0 0.570660 -2.034441 0.778026 5 6 0 0.570660 -2.034441 -0.778026 6 6 0 -0.107783 -0.731394 -1.294541 7 1 0 -2.377844 -0.566518 -1.277838 8 1 0 -2.377844 -0.566518 1.277838 9 1 0 -0.141970 -0.712486 2.387760 10 1 0 1.594503 -2.094784 1.168520 11 1 0 1.594503 -2.094784 -1.168520 12 1 0 -0.141970 -0.712486 -2.387760 13 1 0 0.030485 -2.901521 -1.169784 14 1 0 0.030485 -2.901521 1.169784 15 6 0 -0.282535 2.344757 0.000000 16 6 0 0.763528 0.440356 0.776802 17 6 0 0.763528 0.440356 -0.776802 18 1 0 -0.002378 3.405157 0.000000 19 1 0 1.776645 0.349254 1.187666 20 1 0 1.776645 0.349254 -1.187666 21 1 0 -1.377657 2.243838 0.000000 22 8 0 0.272105 1.726683 -1.143818 23 8 0 0.272105 1.726683 1.143818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407743 1.1622541 1.0592024 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 674.9045381277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 6.36D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.499989 0.499989 0.500011 -0.500011 Ang= 120.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.585709666 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000268 0.000001260 0.000000310 2 6 -0.000000268 -0.000001260 0.000000310 3 6 -0.000001191 0.000000051 0.000000956 4 6 -0.000001556 -0.000003388 0.000000897 5 6 -0.000001556 0.000003388 0.000000897 6 6 -0.000001191 -0.000000051 0.000000956 7 1 -0.000000998 0.000000042 -0.000000875 8 1 -0.000000998 -0.000000042 -0.000000875 9 1 0.000000217 0.000000904 0.000000314 10 1 0.000000862 -0.000000027 0.000000623 11 1 0.000000862 0.000000027 0.000000623 12 1 0.000000217 -0.000000904 0.000000314 13 1 0.000000436 0.000000662 0.000001166 14 1 0.000000436 -0.000000662 0.000001166 15 6 0.000002716 0.000000000 -0.000002066 16 6 0.000002981 -0.000004708 -0.000004061 17 6 0.000002981 0.000004708 -0.000004061 18 1 0.000000485 0.000000000 -0.000000919 19 1 0.000001554 0.000000685 -0.000000260 20 1 0.000001554 -0.000000685 -0.000000260 21 1 -0.000001985 0.000000000 -0.000003903 22 8 -0.000002644 0.000001435 0.000004374 23 8 -0.000002644 -0.000001435 0.000004374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003497 RMS 0.000000778 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-07 DEPred=-1.32D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.07D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00465 0.01069 0.01354 Eigenvalues --- 0.01941 0.02160 0.02587 0.02722 0.03346 Eigenvalues --- 0.03460 0.04057 0.04068 0.04115 0.04366 Eigenvalues --- 0.04525 0.04827 0.05711 0.06110 0.06448 Eigenvalues --- 0.06962 0.07004 0.07848 0.07973 0.08167 Eigenvalues --- 0.08619 0.08909 0.09697 0.10020 0.10044 Eigenvalues --- 0.10529 0.10686 0.10953 0.11420 0.12097 Eigenvalues --- 0.16553 0.16846 0.19297 0.19975 0.21986 Eigenvalues --- 0.22297 0.23701 0.24278 0.25177 0.25359 Eigenvalues --- 0.26951 0.28221 0.28961 0.29846 0.31390 Eigenvalues --- 0.31427 0.31473 0.31719 0.31742 0.31790 Eigenvalues --- 0.32386 0.32647 0.32802 0.34581 0.37702 Eigenvalues --- 0.37804 0.37892 0.52322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.37389811D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01383 -0.00517 -0.00895 0.00029 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R10 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R11 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R12 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R13 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R14 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R17 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R18 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R19 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R21 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93586 R22 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R24 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16512 0.00000 0.00000 0.00000 0.00001 2.16512 A3 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16512 0.00000 0.00000 0.00000 0.00001 2.16512 A6 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A7 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A8 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A12 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A16 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A17 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A21 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A26 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A29 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A30 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A31 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 A32 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A33 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A34 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A35 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A36 1.88563 0.00000 0.00001 0.00001 0.00002 1.88564 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A39 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A43 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A44 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A45 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A46 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A47 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A49 1.89821 0.00000 0.00002 0.00000 0.00002 1.89823 A50 1.89821 0.00000 0.00002 0.00000 0.00002 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D3 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00799 0.00000 0.00000 -0.00001 0.00000 1.00798 D6 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D7 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D8 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D9 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D10 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D11 -1.00799 0.00000 0.00000 0.00001 0.00000 -1.00798 D12 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D13 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D14 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D15 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D16 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D17 0.95478 0.00000 0.00000 0.00000 0.00000 0.95478 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D22 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D23 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D24 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D25 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D26 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D27 -3.09431 0.00000 -0.00001 -0.00001 -0.00002 -3.09433 D28 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D29 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D30 -1.06479 0.00000 -0.00001 -0.00001 -0.00002 -1.06481 D31 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D32 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D33 1.03118 0.00000 -0.00001 -0.00001 -0.00002 1.03116 D34 -1.06135 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 D37 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D38 -2.10970 0.00000 0.00000 0.00000 -0.00001 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D41 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D42 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95478 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D49 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D51 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D52 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D53 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D54 3.09431 0.00000 0.00001 0.00001 0.00002 3.09433 D55 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D56 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D57 1.06479 0.00000 0.00001 0.00001 0.00002 1.06481 D58 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D59 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D60 -1.03118 0.00000 0.00001 0.00001 0.00002 -1.03116 D61 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D62 2.43362 0.00000 -0.00008 -0.00003 -0.00011 2.43351 D63 -1.73825 0.00000 -0.00009 -0.00005 -0.00013 -1.73838 D64 0.37430 0.00000 -0.00009 -0.00004 -0.00013 0.37418 D65 -2.43362 0.00000 0.00008 0.00003 0.00011 -2.43351 D66 1.73825 0.00000 0.00009 0.00005 0.00013 1.73838 D67 -0.37430 0.00000 0.00009 0.00004 0.00013 -0.37418 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 -0.00001 0.00000 -0.00001 -2.12052 D70 2.13728 0.00000 -0.00001 -0.00002 -0.00003 2.13725 D71 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D74 -2.13728 0.00000 0.00001 0.00002 0.00003 -2.13725 D75 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86456 0.00000 -0.00005 -0.00002 -0.00007 -1.86462 D78 0.22418 0.00000 -0.00005 -0.00003 -0.00008 0.22411 D79 2.30568 0.00000 -0.00005 -0.00001 -0.00006 2.30563 D80 1.86456 0.00000 0.00005 0.00002 0.00007 1.86462 D81 -0.22418 0.00000 0.00005 0.00003 0.00008 -0.22411 D82 -2.30568 0.00000 0.00005 0.00001 0.00006 -2.30563 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.753964D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0998 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2579 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0727 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0813 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7839 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3711 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5385 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2247 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8438 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.981 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3711 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8438 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.981 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5385 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2247 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2579 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5785 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8312 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0727 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0813 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7839 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0645 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8161 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8161 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5245 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5245 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0385 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5229 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3544 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.746 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9945 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5229 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3544 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.746 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9945 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9243 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2752 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7597 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9493 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -57.1247 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2958 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 122.826 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.07 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 57.1247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2958 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8807 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -122.826 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3722 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9344 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.788 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5445 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1489 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -61.9645 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 59.703 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 176.3964 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -54.2177 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -177.2909 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 62.8156 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 62.0653 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -61.0079 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0987 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -177.8445 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 59.0823 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -60.8111 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8771 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.5737 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8771 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5492 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.5737 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5492 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7047 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.788 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 61.9645 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5445 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -59.703 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9344 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1489 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -176.3964 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 54.2177 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 177.2909 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -62.8156 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -62.0653 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 61.0079 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -179.0987 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 177.8445 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -59.0823 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 60.8111 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4364 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5944 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4461 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4364 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5944 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4461 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.4961 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 122.4569 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.047 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -122.4569 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -106.8311 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8447 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1059 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 106.8311 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8447 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.1059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375219 0.264480 0.017430 2 6 0 -0.375219 1.603204 0.017429 3 6 0 -0.270094 2.228383 -1.354256 4 6 0 1.035883 1.711868 -2.027042 5 6 0 1.035883 0.155816 -2.027042 6 6 0 -0.270094 -0.360699 -1.354255 7 1 0 -0.444812 -0.343996 0.915069 8 1 0 -0.444812 2.211680 0.915068 9 1 0 -0.289149 3.321602 -1.320151 10 1 0 1.100666 2.102361 -3.050613 11 1 0 1.100665 -0.234678 -3.050613 12 1 0 -0.289149 -1.453918 -1.320150 13 1 0 1.900612 -0.235943 -1.483111 14 1 0 1.900613 2.103626 -1.483112 15 6 0 -3.346974 0.933842 -1.192845 16 6 0 -1.438053 1.710643 -2.230640 17 6 0 -1.438053 0.157040 -2.230640 18 1 0 -4.406149 0.933842 -1.477598 19 1 0 -1.342559 2.121507 -3.243352 20 1 0 -1.342559 -0.253824 -3.243351 21 1 0 -3.250804 0.933842 -0.097295 22 8 0 -2.726500 -0.209977 -1.744799 23 8 0 -2.726500 2.077660 -1.744799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540424 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540424 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.868970 3.440970 2.184603 1.097442 2.200212 11 H 3.440970 3.868970 3.289875 2.200212 1.097442 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 2.771544 3.288387 3.286559 2.199450 1.094117 14 H 3.288387 2.771544 2.178103 1.094117 2.199450 15 C 3.277825 3.277825 3.342017 4.528868 4.528868 16 C 2.876599 2.488971 1.549269 2.482301 2.929045 17 C 2.488971 2.876599 2.534293 2.929045 2.482301 18 H 4.351039 4.351039 4.335666 5.524756 5.524756 19 H 3.875176 3.440506 2.174923 2.702629 3.316676 20 H 3.440506 3.875176 3.298517 3.316676 2.702629 21 H 2.954690 2.954690 3.484310 4.764969 4.764969 22 O 2.976421 3.452766 3.483110 4.234227 3.790645 23 O 3.452766 2.976421 2.491821 3.790645 4.234227 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500472 0.000000 10 H 3.289875 4.909154 4.257591 2.532317 0.000000 11 H 2.184603 4.257591 4.909154 4.192041 2.337039 12 H 1.093917 2.500472 4.296166 4.775520 4.192041 13 H 2.178103 3.356182 4.152486 4.180638 2.926541 14 H 3.286559 4.152486 3.356182 2.510991 1.759823 15 C 3.342017 3.807717 3.807717 3.881739 4.959660 16 C 2.534293 3.886329 3.336622 2.178109 2.696459 17 C 1.549269 3.336622 3.886329 3.487610 3.301776 18 H 4.335666 4.801032 4.801032 4.761919 5.845068 19 H 3.298517 4.917023 4.255178 2.499720 2.450890 20 H 2.174923 4.255178 4.917023 4.194287 3.399721 21 H 3.484310 3.245203 3.245203 3.996019 5.387282 22 O 2.491821 3.506987 4.259744 4.311966 4.658245 23 O 3.483110 4.259744 3.506987 2.769187 4.043879 11 12 13 14 15 11 H 0.000000 12 H 2.532317 0.000000 13 H 1.759823 2.510991 0.000000 14 H 2.926541 4.180638 2.339569 0.000000 15 C 4.959660 3.881739 5.384219 5.384219 0.000000 16 C 3.301776 3.487610 3.936329 3.443824 2.307470 17 C 2.696459 2.178109 3.443824 3.936329 2.307470 18 H 5.845068 4.761919 6.414333 6.414333 1.096784 19 H 3.399721 4.194287 4.378833 3.690112 3.103676 20 H 2.450890 2.499720 3.690112 4.378833 3.103676 21 H 5.387282 3.996019 5.461316 5.461316 1.099763 22 O 4.043879 2.769187 4.634579 5.179904 1.413493 23 O 4.658245 4.311966 5.179904 4.634579 1.413493 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 3.159127 3.159127 0.000000 19 H 1.097047 2.212202 3.730150 0.000000 20 H 2.212202 1.097047 3.730150 2.375331 0.000000 21 H 2.905279 2.905279 1.800015 3.866473 3.866473 22 O 2.363243 1.425074 2.049619 3.097865 2.040312 23 O 1.425074 2.363243 2.049619 2.040312 3.097865 21 22 23 21 H 0.000000 22 O 2.073037 0.000000 23 O 2.073037 2.287637 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479911 -0.632218 -0.669362 2 6 0 -1.479911 -0.632218 0.669362 3 6 0 -0.107783 -0.731394 1.294541 4 6 0 0.570660 -2.034441 0.778026 5 6 0 0.570660 -2.034441 -0.778026 6 6 0 -0.107783 -0.731394 -1.294541 7 1 0 -2.377844 -0.566518 -1.277838 8 1 0 -2.377844 -0.566518 1.277838 9 1 0 -0.141970 -0.712486 2.387760 10 1 0 1.594503 -2.094784 1.168520 11 1 0 1.594503 -2.094784 -1.168520 12 1 0 -0.141970 -0.712486 -2.387760 13 1 0 0.030485 -2.901521 -1.169784 14 1 0 0.030485 -2.901521 1.169784 15 6 0 -0.282535 2.344757 0.000000 16 6 0 0.763528 0.440356 0.776802 17 6 0 0.763528 0.440356 -0.776802 18 1 0 -0.002378 3.405157 0.000000 19 1 0 1.776645 0.349254 1.187666 20 1 0 1.776645 0.349254 -1.187666 21 1 0 -1.377657 2.243838 0.000000 22 8 0 0.272105 1.726683 -1.143818 23 8 0 0.272105 1.726683 1.143818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407743 1.1622541 1.0592024 ********************************************************************** 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') 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Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00002 0.00000 0.00000 -0.00016 0.00023 4 2PY 0.00003 0.00002 -0.00006 -0.00001 -0.00003 5 2PZ 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 6 3S -0.00009 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00001 0.00019 0.00044 0.00042 -0.00107 8 3PY -0.00003 0.00003 0.00005 -0.00001 -0.00009 9 3PZ -0.00002 0.00005 -0.00012 0.00040 -0.00207 10 4XX 0.00002 0.00000 -0.00002 -0.00008 0.00014 11 4YY 0.00004 -0.00001 -0.00010 -0.00009 0.00016 12 4ZZ 0.00003 0.00000 -0.00004 -0.00009 0.00020 13 4XY 0.00001 0.00002 -0.00001 0.00008 -0.00011 14 4XZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 15 4YZ -0.00002 0.00000 -0.00001 0.00006 -0.00009 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX -0.00002 0.00000 0.00000 -0.00016 -0.00023 19 2PY -0.00003 0.00002 -0.00006 -0.00001 0.00003 20 2PZ 0.00000 0.00004 0.00003 0.00007 -0.00006 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX 0.00001 0.00019 0.00044 0.00042 0.00107 23 3PY 0.00003 0.00003 0.00005 -0.00001 0.00009 24 3PZ -0.00002 -0.00005 0.00012 -0.00040 -0.00207 25 4XX -0.00002 0.00000 -0.00002 -0.00008 -0.00014 26 4YY -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 27 4ZZ -0.00003 0.00000 -0.00004 -0.00009 -0.00020 28 4XY -0.00001 0.00002 -0.00001 0.00008 0.00011 29 4XZ 0.00000 0.00001 0.00002 0.00003 -0.00007 30 4YZ -0.00002 0.00000 0.00001 -0.00006 -0.00009 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 33 2PX 0.00001 -0.00001 -0.00001 0.00002 0.00029 34 2PY -0.00004 0.00005 -0.00002 -0.00008 0.00020 35 2PZ 0.00002 -0.00001 -0.00003 0.00004 0.00002 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX -0.00006 0.00027 0.00051 0.00050 0.00020 38 3PY 0.00018 -0.00030 -0.00020 0.00182 0.00267 39 3PZ -0.00005 0.00016 0.00067 -0.00046 -0.00144 40 4XX -0.00001 0.00002 0.00003 -0.00024 -0.00024 41 4YY -0.00003 0.00000 0.00000 -0.00021 -0.00014 42 4ZZ -0.00003 0.00001 0.00001 -0.00011 -0.00020 43 4XY 0.00002 0.00000 0.00003 -0.00006 -0.00006 44 4XZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 45 4YZ -0.00002 0.00003 0.00004 -0.00002 -0.00007 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX -0.00002 0.00001 -0.00004 -0.00008 -0.00003 49 2PY -0.00003 0.00003 -0.00001 -0.00010 -0.00014 50 2PZ -0.00001 -0.00002 0.00003 0.00002 -0.00004 51 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 52 3PX 0.00013 -0.00002 0.00002 0.00038 0.00078 53 3PY 0.00045 -0.00027 0.00025 0.00044 0.00097 54 3PZ -0.00012 -0.00007 -0.00014 0.00009 0.00025 55 4XX -0.00003 0.00005 -0.00001 -0.00006 -0.00009 56 4YY -0.00001 0.00001 0.00002 0.00001 0.00000 57 4ZZ -0.00003 0.00004 -0.00003 -0.00006 -0.00009 58 4XY -0.00001 0.00000 -0.00002 0.00003 0.00005 59 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 60 4YZ 0.00000 -0.00002 -0.00001 0.00002 -0.00004 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX 0.00002 0.00001 -0.00004 -0.00008 0.00003 64 2PY 0.00003 0.00003 -0.00001 -0.00010 0.00014 65 2PZ -0.00001 0.00002 -0.00003 -0.00002 -0.00004 66 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 67 3PX -0.00013 -0.00002 0.00002 0.00038 -0.00078 68 3PY -0.00045 -0.00027 0.00025 0.00044 -0.00097 69 3PZ -0.00012 0.00007 0.00014 -0.00009 0.00025 70 4XX 0.00003 0.00005 -0.00001 -0.00006 0.00009 71 4YY 0.00001 0.00001 0.00002 0.00001 0.00000 72 4ZZ 0.00003 0.00004 -0.00003 -0.00006 0.00009 73 4XY 0.00001 0.00000 -0.00002 0.00003 -0.00005 74 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 75 4YZ 0.00000 0.00002 0.00001 -0.00002 -0.00004 76 6 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 77 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 78 2PX -0.00001 -0.00001 -0.00001 0.00002 -0.00029 79 2PY 0.00004 0.00005 -0.00002 -0.00008 -0.00020 80 2PZ 0.00002 0.00001 0.00003 -0.00004 0.00002 81 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 82 3PX 0.00006 0.00027 0.00051 0.00050 -0.00020 83 3PY -0.00018 -0.00030 -0.00020 0.00182 -0.00267 84 3PZ -0.00005 -0.00016 -0.00067 0.00046 -0.00144 85 4XX 0.00001 0.00002 0.00003 -0.00024 0.00024 86 4YY 0.00003 0.00000 0.00000 -0.00021 0.00014 87 4ZZ 0.00003 0.00001 0.00001 -0.00011 0.00020 88 4XY -0.00002 0.00000 0.00003 -0.00006 0.00006 89 4XZ 0.00000 0.00001 0.00003 -0.00003 0.00002 90 4YZ -0.00002 -0.00003 -0.00004 0.00002 -0.00007 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 92 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 94 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 95 9 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 96 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 97 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 98 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 100 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 101 12 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 102 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 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3S 0.00157 -0.00120 0.00121 -0.01053 -0.02516 128 3PX -0.00047 0.00007 -0.00087 0.00144 0.00404 129 3PY 0.00142 -0.00074 0.00080 0.00035 0.00035 130 3PZ 0.00030 -0.00041 -0.00052 -0.00067 0.00479 131 4XX -0.00004 0.00001 -0.00007 -0.00609 -0.00574 132 4YY -0.00018 0.00011 0.00012 -0.00611 -0.00583 133 4ZZ -0.00010 0.00000 -0.00007 -0.00643 -0.00583 134 4XY 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 135 4XZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 136 4YZ -0.00006 0.00007 -0.00004 0.00006 -0.00001 137 17 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 138 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 139 2PX -0.00011 -0.00007 0.00002 -0.00038 0.00042 140 2PY 0.00026 0.00020 0.00001 0.00041 -0.00029 141 2PZ -0.00009 -0.00010 -0.00016 0.00008 0.00005 142 3S -0.00157 -0.00120 0.00121 -0.01053 0.02516 143 3PX 0.00047 0.00007 -0.00087 0.00144 -0.00404 144 3PY -0.00142 -0.00074 0.00080 0.00035 -0.00035 145 3PZ 0.00030 0.00041 0.00052 0.00067 0.00479 146 4XX 0.00004 0.00001 -0.00007 -0.00609 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22 O 1S 1.99232 161 2S 0.89334 162 2PX 1.07863 163 2PY 0.87743 164 2PZ 0.96181 165 3S 1.01988 166 3PX 0.63512 167 3PY 0.47567 168 3PZ 0.56537 169 4XX -0.01087 170 4YY 0.00631 171 4ZZ -0.00268 172 4XY 0.00335 173 4XZ 0.00528 174 4YZ 0.00775 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 1.07863 178 2PY 0.87743 179 2PZ 0.96181 180 3S 1.01988 181 3PX 0.63512 182 3PY 0.47567 183 3PZ 0.56537 184 4XX -0.01087 185 4YY 0.00631 186 4ZZ -0.00268 187 4XY 0.00335 188 4XZ 0.00528 189 4YZ 0.00775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941685 0.664743 -0.045469 -0.030767 -0.029882 0.360491 2 C 0.664743 4.941685 0.360491 -0.029882 -0.030767 -0.045469 3 C -0.045469 0.360491 5.082367 0.327557 -0.043915 0.008012 4 C -0.030767 -0.029882 0.327557 5.111678 0.351536 -0.043915 5 C -0.029882 -0.030767 -0.043915 0.351536 5.111678 0.327557 6 C 0.360491 -0.045469 0.008012 -0.043915 0.327557 5.082367 7 H 0.367825 -0.047094 0.005446 -0.000116 0.003025 -0.042706 8 H -0.047094 0.367825 -0.042706 0.003025 -0.000116 0.005446 9 H 0.006232 -0.036684 0.369224 -0.036563 0.005288 0.000148 10 H 0.000968 0.005205 -0.036322 0.360617 -0.032472 0.001132 11 H 0.005205 0.000968 0.001132 -0.032472 0.360617 -0.036322 12 H -0.036684 0.006232 0.000148 0.005288 -0.036563 0.369224 13 H -0.004543 0.002200 0.001518 -0.030264 0.367226 -0.025572 14 H 0.002200 -0.004543 -0.025572 0.367226 -0.030264 0.001518 15 C 0.001176 0.001176 0.000411 -0.000047 -0.000047 0.000411 16 C -0.028431 -0.026691 0.343237 -0.033788 -0.016253 -0.048105 17 C -0.026691 -0.028431 -0.048105 -0.016253 -0.033788 0.343237 18 H 0.000367 0.000367 -0.000444 0.000014 0.000014 -0.000444 19 H 0.000872 0.005961 -0.064680 0.000160 0.000491 0.002839 20 H 0.005961 0.000872 0.002839 0.000491 0.000160 -0.064680 21 H 0.001422 0.001422 0.002646 -0.000086 -0.000086 0.002646 22 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 23 O -0.000937 0.005344 -0.049857 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367825 -0.047094 0.006232 0.000968 0.005205 -0.036684 2 C -0.047094 0.367825 -0.036684 0.005205 0.000968 0.006232 3 C 0.005446 -0.042706 0.369224 -0.036322 0.001132 0.000148 4 C -0.000116 0.003025 -0.036563 0.360617 -0.032472 0.005288 5 C 0.003025 -0.000116 0.005288 -0.032472 0.360617 -0.036563 6 C -0.042706 0.005446 0.000148 0.001132 -0.036322 0.369224 7 H 0.592198 -0.006756 -0.000137 0.000018 -0.000170 -0.005660 8 H -0.006756 0.592198 -0.005660 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005660 0.606814 -0.001859 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001859 0.605970 -0.008681 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008681 0.605970 -0.001859 12 H -0.005660 -0.000137 0.000001 -0.000157 -0.001859 0.606814 13 H 0.000506 -0.000009 -0.000133 0.004278 -0.036780 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036780 0.004278 -0.000133 15 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 16 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005481 17 C 0.002309 0.000063 0.005481 0.001435 -0.005205 -0.037270 18 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 19 H 0.000019 -0.000173 -0.003933 0.006535 -0.000441 -0.000193 20 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003933 21 H 0.000312 0.000312 0.000090 -0.000003 -0.000003 0.000090 22 O 0.000133 -0.000027 -0.000065 0.000001 0.000069 0.000431 23 O -0.000027 0.000133 0.000431 0.000069 0.000001 -0.000065 13 14 15 16 17 18 1 C -0.004543 0.002200 0.001176 -0.028431 -0.026691 0.000367 2 C 0.002200 -0.004543 0.001176 -0.026691 -0.028431 0.000367 3 C 0.001518 -0.025572 0.000411 0.343237 -0.048105 -0.000444 4 C -0.030264 0.367226 -0.000047 -0.033788 -0.016253 0.000014 5 C 0.367226 -0.030264 -0.000047 -0.016253 -0.033788 0.000014 6 C -0.025572 0.001518 0.000411 -0.048105 0.343237 -0.000444 7 H 0.000506 -0.000009 -0.000082 0.000063 0.002309 -0.000003 8 H -0.000009 0.000506 -0.000082 0.002309 0.000063 -0.000003 9 H -0.000133 -0.002562 -0.000365 -0.037270 0.005481 -0.000004 10 H 0.004278 -0.036780 -0.000008 -0.005205 0.001435 0.000000 11 H -0.036780 0.004278 -0.000008 0.001435 -0.005205 0.000000 12 H -0.002562 -0.000133 -0.000365 0.005481 -0.037270 -0.000004 13 H 0.583373 -0.009859 0.000002 0.000220 0.003783 0.000000 14 H -0.009859 0.583373 0.000002 0.003783 0.000220 0.000000 15 C 0.000002 0.000002 4.639501 -0.059580 -0.059580 0.364974 16 C 0.000220 0.003783 -0.059580 4.892597 0.331146 0.003248 17 C 0.003783 0.000220 -0.059580 0.331146 4.892597 0.003248 18 H 0.000000 0.000000 0.364974 0.003248 0.003248 0.627443 19 H 0.000020 -0.000230 0.006306 0.365727 -0.034816 0.000261 20 H -0.000230 0.000020 0.006306 -0.034816 0.365727 0.000261 21 H 0.000001 0.000001 0.358842 0.001240 0.001240 -0.069900 22 O -0.000061 0.000001 0.264806 -0.036354 0.246268 -0.034086 23 O 0.000001 -0.000061 0.264806 0.246268 -0.036354 -0.034086 19 20 21 22 23 1 C 0.000872 0.005961 0.001422 0.005344 -0.000937 2 C 0.005961 0.000872 0.001422 -0.000937 0.005344 3 C -0.064680 0.002839 0.002646 0.000024 -0.049857 4 C 0.000160 0.000491 -0.000086 0.000215 0.002811 5 C 0.000491 0.000160 -0.000086 0.002811 0.000215 6 C 0.002839 -0.064680 0.002646 -0.049857 0.000024 7 H 0.000019 -0.000173 0.000312 0.000133 -0.000027 8 H -0.000173 0.000019 0.000312 -0.000027 0.000133 9 H -0.003933 -0.000193 0.000090 -0.000065 0.000431 10 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 11 H -0.000441 0.006535 -0.000003 0.000069 0.000001 12 H -0.000193 -0.003933 0.000090 0.000431 -0.000065 13 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 14 H -0.000230 0.000020 0.000001 0.000001 -0.000061 15 C 0.006306 0.006306 0.358842 0.264806 0.264806 16 C 0.365727 -0.034816 0.001240 -0.036354 0.246268 17 C -0.034816 0.365727 0.001240 0.246268 -0.036354 18 H 0.000261 0.000261 -0.069900 -0.034086 -0.034086 19 H 0.627313 -0.005574 -0.000527 0.002297 -0.041642 20 H -0.005574 0.627313 -0.000527 -0.041642 0.002297 21 H -0.000527 -0.000527 0.673693 -0.049628 -0.049628 22 O 0.002297 -0.041642 -0.049628 8.247657 -0.048659 23 O -0.041642 0.002297 -0.049628 -0.048659 8.247657 Mulliken charges: 1 1 C -0.113994 2 C -0.113994 3 C -0.147983 4 C -0.276466 5 C -0.276466 6 C -0.147983 7 H 0.131079 8 H 0.131079 9 H 0.131875 10 H 0.135869 11 H 0.135869 12 H 0.131875 13 H 0.146886 14 H 0.146886 15 C 0.211445 16 C 0.129740 17 C 0.129740 18 H 0.138778 19 H 0.133409 20 H 0.133409 21 H 0.126430 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C 0.017085 3 C -0.016108 4 C 0.006289 5 C 0.006289 6 C -0.016108 15 C 0.476653 16 C 0.263149 17 C 0.263149 22 O -0.508741 23 O -0.508741 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0873 Y= -1.6759 Z= 0.0000 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1818 YY= -65.8805 ZZ= -66.7227 XY= -1.9472 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7465 YY= -0.9522 ZZ= -1.7943 XY= -1.9472 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2839 YYY= 21.3690 ZZZ= 0.0000 XYY= -3.2822 XXY= 5.0447 XXZ= 0.0000 XZZ= -1.6170 YZZ= -6.8175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.6561 YYYY= -894.7647 ZZZZ= -445.5930 XXXY= 2.3184 XXXZ= 0.0000 YYYX= -5.4094 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -222.8247 XXZZ= -128.5660 YYZZ= -250.0613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8291 N-N= 6.749045381277D+02 E-N=-2.515049579588D+03 KE= 4.960199765658D+02 Symmetry A' KE= 2.701341300258D+02 Symmetry A" KE= 2.258858465400D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270332 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455009 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349255 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344946 1.573799 36 O -0.325559 2.237709 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611762 40 O -0.257654 2.138159 41 O -0.232193 1.733311 42 V 0.017482 1.384874 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647619 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325933 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462357 53 V 0.184123 1.231081 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718760 57 V 0.211622 1.643907 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263403 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284373 1.908971 64 V 0.316882 2.133840 65 V 0.344948 1.940916 66 V 0.412293 2.091658 67 V 0.414575 2.299321 68 V 0.482677 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955582 71 V 0.535600 1.883986 72 V 0.540819 2.627144 73 V 0.559943 2.118045 74 V 0.564669 2.335900 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708321 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483031 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521619 94 V 0.856011 2.397093 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396596 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697167 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503823 105 V 0.977211 2.597662 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603961 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770000 113 V 1.215969 2.252911 114 V 1.272024 2.385701 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645319 121 V 1.503255 2.698759 122 V 1.566450 2.836089 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007395 127 V 1.707829 2.953053 128 V 1.712524 3.023337 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761731 3.038176 132 V 1.798917 3.075237 133 V 1.834563 3.160278 134 V 1.851517 3.052985 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446630 141 V 2.013133 3.953229 142 V 2.026592 3.614358 143 V 2.043108 3.411247 144 V 2.045694 3.627915 145 V 2.059906 3.704420 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626169 149 V 2.218622 3.816834 150 V 2.222319 3.630803 151 V 2.245380 3.723308 152 V 2.250909 3.950042 153 V 2.281981 3.635784 154 V 2.285141 3.655769 155 V 2.310638 3.675895 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336420 173 V 2.843532 4.520627 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691483 185 V 4.422057 10.511187 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892819 Total kinetic energy from orbitals= 4.960199765658D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C9H12O2|JH6415|07- Feb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.37521 914,0.2644804835,0.0174297323|C,-0.3752190356,1.6032038649,0.017429412 8|C,-0.2700936741,2.228382812,-1.354255816|C,1.0358834344,1.7118675609 ,-2.0270420499|C,1.035883313,0.1558155915,-2.0270416785|C,-0.270093876 ,-0.3606991347,-1.3542551981|H,-0.4448121748,-0.3439956358,0.915068942 1|H,-0.4448119755,2.2116804236,0.9150683321|H,-0.2891489418,3.32160182 2,-1.3201511628|H,1.1006655539,2.1023609106,-3.0506130795|H,1.10066537 16,-0.2346782569,-3.0506125217|H,-0.2891493143,-1.4539181255,-1.320150 0231|H,1.9006123922,-0.2359428012,-1.4831112513|H,1.9006125747,2.10362 60784,-1.4831118097|C,-3.3469735856,0.9338421172,-1.1928451136|C,-1.43 80532463,1.7106433366,-2.2306402117|C,-1.4380533675,0.1570401046,-2.23 06398409|H,-4.406148603,0.9338421318,-1.4775976412|H,-1.3425589762,2.1 215071134,-3.2433519195|H,-1.3425591615,-0.2538241706,-3.2433513526|H, -3.2508037854,0.9338423712,-0.0972954622|O,-2.7264999557,-0.2099765443 ,-1.7447988677|O,-2.7264997772,2.0776604184,-1.7447994137||Version=EM6 4W-G09RevD.01|State=1-A'|HF=-500.5857097|RMSD=2.762e-009|RMSF=1.859e-0 06|Dipole=0.6592133,0.,0.0372049|Quadrupole=-0.6953152,-1.33405,2.0293 652,-0.0000004,-1.4595377,0.0000009|PG=CS [SG(C1H2),X(C8H10O2)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 17 minutes 13.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:51:52 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.37521914,0.2644804835,0.0174297323 C,0,-0.3752190356,1.6032038649,0.0174294128 C,0,-0.2700936741,2.228382812,-1.354255816 C,0,1.0358834344,1.7118675609,-2.0270420499 C,0,1.035883313,0.1558155915,-2.0270416785 C,0,-0.270093876,-0.3606991347,-1.3542551981 H,0,-0.4448121748,-0.3439956358,0.9150689421 H,0,-0.4448119755,2.2116804236,0.9150683321 H,0,-0.2891489418,3.321601822,-1.3201511628 H,0,1.1006655539,2.1023609106,-3.0506130795 H,0,1.1006653716,-0.2346782569,-3.0506125217 H,0,-0.2891493143,-1.4539181255,-1.3201500231 H,0,1.9006123922,-0.2359428012,-1.4831112513 H,0,1.9006125747,2.1036260784,-1.4831118097 C,0,-3.3469735856,0.9338421172,-1.1928451136 C,0,-1.4380532463,1.7106433366,-2.2306402117 C,0,-1.4380533675,0.1570401046,-2.2306398409 H,0,-4.406148603,0.9338421318,-1.4775976412 H,0,-1.3425589762,2.1215071134,-3.2433519195 H,0,-1.3425591615,-0.2538241706,-3.2433513526 H,0,-3.2508037854,0.9338423712,-0.0972954622 O,0,-2.7264999557,-0.2099765443,-1.7447988677 O,0,-2.7264997772,2.0776604184,-1.7447994137 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5561 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5572 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0998 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5536 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.097 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.439 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.439 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0522 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5087 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2579 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5785 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8312 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.0727 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0813 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.7839 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3711 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5385 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2247 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8438 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.981 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.8351 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3711 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8438 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.981 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5385 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2247 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8351 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2579 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5785 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.8312 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0727 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0813 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7839 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0645 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8161 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8161 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5245 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5245 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0385 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5229 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3544 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.746 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9945 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9243 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2752 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5229 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.3544 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 113.746 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9945 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9243 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2752 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7597 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7597 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9493 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9493 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7534 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.07 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -57.1247 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2958 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8807 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 122.826 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7534 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.07 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 57.1247 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2958 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8807 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -122.826 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7047 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.3722 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.9344 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.788 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.5445 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.1489 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -61.9645 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 59.703 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 176.3964 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -54.2177 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -177.2909 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 62.8156 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 62.0653 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -61.0079 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 179.0987 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -177.8445 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 59.0823 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -60.8111 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.8771 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.5737 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.8771 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 118.5492 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.5737 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -118.5492 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7047 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.788 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 61.9645 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.3722 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.5445 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -59.703 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.9344 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.1489 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -176.3964 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 54.2177 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 177.2909 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -62.8156 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -62.0653 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 61.0079 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -179.0987 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 177.8445 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -59.0823 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 60.8111 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 139.4364 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -99.5944 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 21.4461 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -139.4364 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 99.5944 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -21.4461 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -121.4961 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 122.4569 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -116.047 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -122.4569 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 116.047 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -106.8311 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 12.8447 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 132.1059 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 106.8311 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -12.8447 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -132.1059 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375219 0.264480 0.017430 2 6 0 -0.375219 1.603204 0.017429 3 6 0 -0.270094 2.228383 -1.354256 4 6 0 1.035883 1.711868 -2.027042 5 6 0 1.035883 0.155816 -2.027042 6 6 0 -0.270094 -0.360699 -1.354255 7 1 0 -0.444812 -0.343996 0.915069 8 1 0 -0.444812 2.211680 0.915068 9 1 0 -0.289149 3.321602 -1.320151 10 1 0 1.100666 2.102361 -3.050613 11 1 0 1.100665 -0.234678 -3.050613 12 1 0 -0.289149 -1.453918 -1.320150 13 1 0 1.900612 -0.235943 -1.483111 14 1 0 1.900613 2.103626 -1.483112 15 6 0 -3.346974 0.933842 -1.192845 16 6 0 -1.438053 1.710643 -2.230640 17 6 0 -1.438053 0.157040 -2.230640 18 1 0 -4.406149 0.933842 -1.477598 19 1 0 -1.342559 2.121507 -3.243352 20 1 0 -1.342559 -0.253824 -3.243351 21 1 0 -3.250804 0.933842 -0.097295 22 8 0 -2.726500 -0.209977 -1.744799 23 8 0 -2.726500 2.077660 -1.744799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338723 0.000000 3 C 2.397808 1.511099 0.000000 4 C 2.875066 2.486540 1.557243 0.000000 5 C 2.486540 2.875066 2.540424 1.556052 0.000000 6 C 1.511099 2.397808 2.589082 2.540424 1.557243 7 H 1.086666 2.145271 3.434748 3.882660 3.331409 8 H 2.145271 1.086666 2.276101 3.331409 3.882660 9 H 3.338042 2.179317 1.093917 2.201511 3.503942 10 H 3.868970 3.440970 2.184603 1.097442 2.200212 11 H 3.440970 3.868970 3.289875 2.200212 1.097442 12 H 2.179317 3.338042 3.682508 3.503942 2.201511 13 H 2.771544 3.288387 3.286559 2.199450 1.094117 14 H 3.288387 2.771544 2.178103 1.094117 2.199450 15 C 3.277825 3.277825 3.342017 4.528868 4.528868 16 C 2.876599 2.488971 1.549269 2.482301 2.929045 17 C 2.488971 2.876599 2.534293 2.929045 2.482301 18 H 4.351039 4.351039 4.335666 5.524756 5.524756 19 H 3.875176 3.440506 2.174923 2.702629 3.316676 20 H 3.440506 3.875176 3.298517 3.316676 2.702629 21 H 2.954690 2.954690 3.484310 4.764969 4.764969 22 O 2.976421 3.452766 3.483110 4.234227 3.790645 23 O 3.452766 2.976421 2.491821 3.790645 4.234227 6 7 8 9 10 6 C 0.000000 7 H 2.276101 0.000000 8 H 3.434748 2.555676 0.000000 9 H 3.682508 4.296166 2.500472 0.000000 10 H 3.289875 4.909154 4.257591 2.532317 0.000000 11 H 2.184603 4.257591 4.909154 4.192041 2.337039 12 H 1.093917 2.500472 4.296166 4.775520 4.192041 13 H 2.178103 3.356182 4.152486 4.180638 2.926541 14 H 3.286559 4.152486 3.356182 2.510991 1.759823 15 C 3.342017 3.807717 3.807717 3.881739 4.959660 16 C 2.534293 3.886329 3.336622 2.178109 2.696459 17 C 1.549269 3.336622 3.886329 3.487610 3.301776 18 H 4.335666 4.801032 4.801032 4.761919 5.845068 19 H 3.298517 4.917023 4.255178 2.499720 2.450890 20 H 2.174923 4.255178 4.917023 4.194287 3.399721 21 H 3.484310 3.245203 3.245203 3.996019 5.387282 22 O 2.491821 3.506987 4.259744 4.311966 4.658245 23 O 3.483110 4.259744 3.506987 2.769187 4.043879 11 12 13 14 15 11 H 0.000000 12 H 2.532317 0.000000 13 H 1.759823 2.510991 0.000000 14 H 2.926541 4.180638 2.339569 0.000000 15 C 4.959660 3.881739 5.384219 5.384219 0.000000 16 C 3.301776 3.487610 3.936329 3.443824 2.307470 17 C 2.696459 2.178109 3.443824 3.936329 2.307470 18 H 5.845068 4.761919 6.414333 6.414333 1.096784 19 H 3.399721 4.194287 4.378833 3.690112 3.103676 20 H 2.450890 2.499720 3.690112 4.378833 3.103676 21 H 5.387282 3.996019 5.461316 5.461316 1.099763 22 O 4.043879 2.769187 4.634579 5.179904 1.413493 23 O 4.658245 4.311966 5.179904 4.634579 1.413493 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 3.159127 3.159127 0.000000 19 H 1.097047 2.212202 3.730150 0.000000 20 H 2.212202 1.097047 3.730150 2.375331 0.000000 21 H 2.905279 2.905279 1.800015 3.866473 3.866473 22 O 2.363243 1.425074 2.049619 3.097865 2.040312 23 O 1.425074 2.363243 2.049619 2.040312 3.097865 21 22 23 21 H 0.000000 22 O 2.073037 0.000000 23 O 2.073037 2.287637 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479911 -0.632218 -0.669362 2 6 0 -1.479911 -0.632218 0.669362 3 6 0 -0.107783 -0.731394 1.294541 4 6 0 0.570660 -2.034441 0.778026 5 6 0 0.570660 -2.034441 -0.778026 6 6 0 -0.107783 -0.731394 -1.294541 7 1 0 -2.377844 -0.566518 -1.277838 8 1 0 -2.377844 -0.566518 1.277838 9 1 0 -0.141970 -0.712486 2.387760 10 1 0 1.594503 -2.094784 1.168520 11 1 0 1.594503 -2.094784 -1.168520 12 1 0 -0.141970 -0.712486 -2.387760 13 1 0 0.030485 -2.901521 -1.169784 14 1 0 0.030485 -2.901521 1.169784 15 6 0 -0.282535 2.344757 0.000000 16 6 0 0.763528 0.440356 0.776802 17 6 0 0.763528 0.440356 -0.776802 18 1 0 -0.002378 3.405157 0.000000 19 1 0 1.776645 0.349254 1.187666 20 1 0 1.776645 0.349254 -1.187666 21 1 0 -1.377657 2.243838 0.000000 22 8 0 0.272105 1.726683 -1.143818 23 8 0 0.272105 1.726683 1.143818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407743 1.1622541 1.0592024 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.796626658096 -1.194718243519 -1.264910279319 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 -2.796626658096 -1.194718243519 -1.264910279319 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 -2.796626658096 -1.194718243519 -1.264910279319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.796626658096 -1.194718243519 -1.264910279319 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.796626658096 -1.194718243519 1.264910279319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.796626658096 -1.194718243519 1.264910279319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.796626658096 -1.194718243519 1.264910279319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.796626658096 -1.194718243519 1.264910279319 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.203680393264 -1.382133525420 2.446327907461 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 -0.203680393264 -1.382133525420 2.446327907461 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 -0.203680393264 -1.382133525420 2.446327907461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.203680393264 -1.382133525420 2.446327907461 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.078392039946 -3.844536010731 1.470256035314 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 1.078392039946 -3.844536010731 1.470256035314 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 1.078392039946 -3.844536010731 1.470256035314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.078392039946 -3.844536010731 1.470256035314 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.078392039946 -3.844536010731 -1.470256035314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.078392039946 -3.844536010731 -1.470256035314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.078392039946 -3.844536010731 -1.470256035314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.078392039946 -3.844536010731 -1.470256035314 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.203680393264 -1.382133525420 -2.446327907461 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.203680393264 -1.382133525420 -2.446327907461 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.203680393264 -1.382133525420 -2.446327907461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.203680393264 -1.382133525420 -2.446327907461 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.493473017560 -1.070563907078 -2.414763918379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.493473017560 -1.070563907078 -2.414763918379 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.493473017560 -1.070563907078 2.414763918379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.493473017560 -1.070563907078 2.414763918379 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.268284892580 -1.346403953744 4.512212421445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.268284892580 -1.346403953744 4.512212421445 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.013173485809 -3.958567146022 2.208181994135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.013173485809 -3.958567146022 2.208181994135 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.013173485809 -3.958567146022 -2.208181994135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.013173485809 -3.958567146022 -2.208181994135 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.268284892580 -1.346403953744 -4.512212421445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.268284892580 -1.346403953744 -4.512212421445 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.057608757259 -5.483079327756 -2.210572225722 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 0.057608757259 -5.483079327756 -2.210572225722 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.057608757259 -5.483079327756 2.210572225722 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 0.057608757259 -5.483079327756 2.210572225722 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.533913862745 4.430949235475 0.000000000000 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 -0.533913862745 4.430949235475 0.000000000000 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 -0.533913862745 4.430949235475 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.533913862745 4.430949235475 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.442859384026 0.832151304280 1.467942313797 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 1.442859384026 0.832151304280 1.467942313797 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 1.442859384026 0.832151304280 1.467942313797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.442859384026 0.832151304280 1.467942313797 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.442859384026 0.832151304280 -1.467942313797 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 1.442859384026 0.832151304280 -1.467942313797 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 1.442859384026 0.832151304280 -1.467942313797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.442859384026 0.832151304280 -1.467942313797 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.004494523983 6.434814659483 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.004494523983 6.434814659483 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 3.357371554126 0.659994172421 2.244362800817 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 3.357371554126 0.659994172421 2.244362800817 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 3.357371554126 0.659994172421 -2.244362800817 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 3.357371554126 0.659994172421 -2.244362800817 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -2.603395094628 4.240238377072 0.000000000000 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 -2.603395094628 4.240238377072 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 0.514203034352 3.262958098727 -2.161503675405 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 0.514203034352 3.262958098727 -2.161503675405 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 0.514203034352 3.262958098727 -2.161503675405 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 0.514203034352 3.262958098727 -2.161503675405 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 0.514203034352 3.262958098727 2.161503675405 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 0.514203034352 3.262958098727 2.161503675405 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 0.514203034352 3.262958098727 2.161503675405 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 0.514203034352 3.262958098727 2.161503675405 0.8000000000D+00 0.1000000000D+01 There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 674.9045381277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 6.36D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Endo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.585709666 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 7.50D+01 3.70D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 2.02D+01 1.17D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 2.49D-01 7.63D-02. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 2.49D-03 8.84D-03. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 9.63D-06 3.84D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 1.37D-08 1.02D-05. 10 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 1.68D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 2.11D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 265 with 42 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00002 0.00000 0.00000 -0.00016 0.00023 4 2PY 0.00003 0.00002 -0.00006 -0.00001 -0.00003 5 2PZ 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 6 3S -0.00009 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00001 0.00019 0.00044 0.00042 -0.00107 8 3PY -0.00003 0.00003 0.00005 -0.00001 -0.00009 9 3PZ -0.00002 0.00005 -0.00012 0.00040 -0.00207 10 4XX 0.00002 0.00000 -0.00002 -0.00008 0.00014 11 4YY 0.00004 -0.00001 -0.00010 -0.00009 0.00016 12 4ZZ 0.00003 0.00000 -0.00004 -0.00009 0.00020 13 4XY 0.00001 0.00002 -0.00001 0.00008 -0.00011 14 4XZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 15 4YZ -0.00002 0.00000 -0.00001 0.00006 -0.00009 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX -0.00002 0.00000 0.00000 -0.00016 -0.00023 19 2PY -0.00003 0.00002 -0.00006 -0.00001 0.00003 20 2PZ 0.00000 0.00004 0.00003 0.00007 -0.00006 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX 0.00001 0.00019 0.00044 0.00042 0.00107 23 3PY 0.00003 0.00003 0.00005 -0.00001 0.00009 24 3PZ -0.00002 -0.00005 0.00012 -0.00040 -0.00207 25 4XX -0.00002 0.00000 -0.00002 -0.00008 -0.00014 26 4YY -0.00004 -0.00001 -0.00010 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-0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 48 2PX -0.00002 0.00001 -0.00004 -0.00008 -0.00003 49 2PY -0.00003 0.00003 -0.00001 -0.00010 -0.00014 50 2PZ -0.00001 -0.00002 0.00003 0.00002 -0.00004 51 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 52 3PX 0.00013 -0.00002 0.00002 0.00038 0.00078 53 3PY 0.00045 -0.00027 0.00025 0.00044 0.00097 54 3PZ -0.00012 -0.00007 -0.00014 0.00009 0.00025 55 4XX -0.00003 0.00005 -0.00001 -0.00006 -0.00009 56 4YY -0.00001 0.00001 0.00002 0.00001 0.00000 57 4ZZ -0.00003 0.00004 -0.00003 -0.00006 -0.00009 58 4XY -0.00001 0.00000 -0.00002 0.00003 0.00005 59 4XZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 60 4YZ 0.00000 -0.00002 -0.00001 0.00002 -0.00004 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX 0.00002 0.00001 -0.00004 -0.00008 0.00003 64 2PY 0.00003 0.00003 -0.00001 -0.00010 0.00014 65 2PZ -0.00001 0.00002 -0.00003 -0.00002 -0.00004 66 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 67 3PX -0.00013 -0.00002 0.00002 0.00038 -0.00078 68 3PY -0.00045 -0.00027 0.00025 0.00044 -0.00097 69 3PZ -0.00012 0.00007 0.00014 -0.00009 0.00025 70 4XX 0.00003 0.00005 -0.00001 -0.00006 0.00009 71 4YY 0.00001 0.00001 0.00002 0.00001 0.00000 72 4ZZ 0.00003 0.00004 -0.00003 -0.00006 0.00009 73 4XY 0.00001 0.00000 -0.00002 0.00003 -0.00005 74 4XZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 75 4YZ 0.00000 0.00002 0.00001 -0.00002 -0.00004 76 6 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 77 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 78 2PX -0.00001 -0.00001 -0.00001 0.00002 -0.00029 79 2PY 0.00004 0.00005 -0.00002 -0.00008 -0.00020 80 2PZ 0.00002 0.00001 0.00003 -0.00004 0.00002 81 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 82 3PX 0.00006 0.00027 0.00051 0.00050 -0.00020 83 3PY -0.00018 -0.00030 -0.00020 0.00182 -0.00267 84 3PZ -0.00005 -0.00016 -0.00067 0.00046 -0.00144 85 4XX 0.00001 0.00002 0.00003 -0.00024 0.00024 86 4YY 0.00003 0.00000 0.00000 -0.00021 0.00014 87 4ZZ 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107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00021 0.00058 0.00010 0.00000 110 2PY 0.00000 -0.00019 -0.00080 0.00002 0.00000 111 2PZ -0.00044 0.00000 0.00000 0.00000 -0.00016 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00072 0.00013 0.00027 0.00000 114 3PY 0.00000 0.00061 0.00077 -0.00182 0.00000 115 3PZ 0.00122 0.00000 0.00000 0.00000 -0.00006 116 4XX 0.00000 0.00008 -0.00879 -0.00011 0.00000 117 4YY 0.00000 0.00009 -0.00874 0.00009 0.00000 118 4ZZ 0.00000 0.00037 -0.00872 -0.00003 0.00000 119 4XY 0.00000 -0.00007 -0.00005 -0.00020 0.00000 120 4XZ -0.00015 0.00000 0.00000 0.00000 0.00004 121 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX 0.00011 -0.00007 0.00002 -0.00038 -0.00042 125 2PY -0.00026 0.00020 0.00001 0.00041 0.00029 126 2PZ -0.00009 0.00010 0.00016 -0.00008 0.00005 127 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02516 128 3PX -0.00047 0.00007 -0.00087 0.00144 0.00404 129 3PY 0.00142 -0.00074 0.00080 0.00035 0.00035 130 3PZ 0.00030 -0.00041 -0.00052 -0.00067 0.00479 131 4XX -0.00004 0.00001 -0.00007 -0.00609 -0.00574 132 4YY -0.00018 0.00011 0.00012 -0.00611 -0.00583 133 4ZZ -0.00010 0.00000 -0.00007 -0.00643 -0.00583 134 4XY 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 135 4XZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 136 4YZ -0.00006 0.00007 -0.00004 0.00006 -0.00001 137 17 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 138 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 139 2PX -0.00011 -0.00007 0.00002 -0.00038 0.00042 140 2PY 0.00026 0.00020 0.00001 0.00041 -0.00029 141 2PZ -0.00009 -0.00010 -0.00016 0.00008 0.00005 142 3S -0.00157 -0.00120 0.00121 -0.01053 0.02516 143 3PX 0.00047 0.00007 -0.00087 0.00144 -0.00404 144 3PY -0.00142 -0.00074 0.00080 0.00035 -0.00035 145 3PZ 0.00030 0.00041 0.00052 0.00067 0.00479 146 4XX 0.00004 0.00001 -0.00007 -0.00609 0.00574 147 4YY 0.00018 0.00011 0.00012 -0.00611 0.00583 148 4ZZ 0.00010 0.00000 -0.00007 -0.00643 0.00583 149 4XY -0.00005 -0.00004 -0.00014 -0.00009 0.00008 150 4XZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 151 4YZ -0.00006 -0.00007 0.00004 -0.00006 -0.00001 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00010 0.00232 0.00039 0.00000 154 19 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 155 2S 0.00002 0.00010 0.00025 0.00155 0.00120 156 20 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 157 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00003 0.00287 -0.00048 0.00000 160 22 O 1S 0.70194 0.70194 -0.00008 -0.00006 0.00017 161 2S 0.01814 0.01821 -0.00003 -0.00006 0.00059 162 2PX -0.00005 -0.00008 0.00005 -0.00006 -0.00001 163 2PY -0.00024 -0.00023 -0.00010 0.00009 -0.00006 164 2PZ 0.00060 0.00056 -0.00002 0.00001 0.00003 165 3S 0.00954 0.00942 0.00131 0.00086 -0.00504 166 3PX 0.00006 0.00009 -0.00026 0.00028 0.00009 167 3PY -0.00035 -0.00022 0.00064 -0.00051 0.00128 168 3PZ 0.00022 0.00040 -0.00028 -0.00047 -0.00055 169 4XX -0.00583 -0.00582 0.00001 -0.00012 0.00035 170 4YY -0.00585 -0.00583 -0.00019 -0.00036 0.00057 171 4ZZ -0.00584 -0.00592 -0.00050 -0.00002 0.00045 172 4XY 0.00000 0.00004 0.00016 0.00021 -0.00028 173 4XZ 0.00002 0.00002 0.00022 0.00000 0.00009 174 4YZ -0.00001 0.00000 -0.00017 0.00009 -0.00012 175 23 O 1S -0.70194 0.70194 -0.00008 -0.00006 -0.00017 176 2S -0.01814 0.01821 -0.00003 -0.00006 -0.00059 177 2PX 0.00005 -0.00008 0.00005 -0.00006 0.00001 178 2PY 0.00024 -0.00023 -0.00010 0.00009 0.00006 179 2PZ 0.00060 -0.00056 0.00002 -0.00001 0.00003 180 3S -0.00954 0.00942 0.00131 0.00086 0.00504 181 3PX -0.00006 0.00009 -0.00026 0.00028 -0.00009 182 3PY 0.00035 -0.00022 0.00064 -0.00051 -0.00128 183 3PZ 0.00022 -0.00040 0.00028 0.00047 -0.00055 184 4XX 0.00583 -0.00582 0.00001 -0.00012 -0.00035 185 4YY 0.00585 -0.00583 -0.00019 -0.00036 -0.00057 186 4ZZ 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0.00000 0.00000 0.00001 0.00000 161 162 163 164 165 161 2S 0.49751 162 2PX 0.00000 0.77399 163 2PY 0.00000 0.00000 0.59353 164 2PZ 0.00000 0.00000 0.00000 0.66304 165 3S 0.45674 0.00000 0.00000 0.00000 0.77606 166 3PX 0.00000 0.26395 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.17780 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.21460 0.00000 169 4XX -0.00506 0.00000 0.00000 0.00000 -0.00727 170 4YY -0.00028 0.00000 0.00000 0.00000 -0.00132 171 4ZZ -0.00473 0.00000 0.00000 0.00000 -0.01322 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 0.00000 -0.00001 0.00040 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00123 180 3S 0.00040 0.00000 0.00000 -0.00123 0.00680 181 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 -0.00018 0.00000 0.00000 183 3PZ -0.00077 0.00000 0.00000 -0.00636 -0.00601 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 186 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00031 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 166 167 168 169 170 166 3PX 0.36463 167 3PY 0.00000 0.22227 168 3PZ 0.00000 0.00000 0.27956 169 4XX 0.00000 0.00000 0.00000 0.00070 170 4YY 0.00000 0.00000 0.00000 -0.00001 0.00111 171 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00003 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00077 0.00000 0.00000 177 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00636 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00601 0.00002 -0.00003 181 3PX 0.00038 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.00156 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 -0.02523 -0.00002 -0.00010 184 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YY 0.00000 0.00000 -0.00010 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00008 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00279 172 4XY 0.00000 0.00051 173 4XZ 0.00000 0.00000 0.00133 174 4YZ 0.00000 0.00000 0.00000 0.00149 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 180 3S -0.00031 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 183 3PZ 0.00008 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00055 186 4ZZ 0.00003 0.00000 0.00000 0.00000 -0.00042 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 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.77399 178 2PY 0.00000 0.00000 0.59353 179 2PZ 0.00000 0.00000 0.00000 0.66304 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.26395 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.17780 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.21460 0.00000 184 4XX -0.00506 0.00000 0.00000 0.00000 -0.00727 185 4YY -0.00028 0.00000 0.00000 0.00000 -0.00132 186 4ZZ -0.00473 0.00000 0.00000 0.00000 -0.01322 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 181 182 183 184 185 181 3PX 0.36463 182 3PY 0.00000 0.22227 183 3PZ 0.00000 0.00000 0.27956 184 4XX 0.00000 0.00000 0.00000 0.00070 185 4YY 0.00000 0.00000 0.00000 -0.00001 0.00111 186 4ZZ 0.00000 0.00000 0.00000 -0.00003 -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 0.00279 187 4XY 0.00000 0.00051 188 4XZ 0.00000 0.00000 0.00133 189 4YZ 0.00000 0.00000 0.00000 0.00149 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.71950 4 2PY 0.57244 5 2PZ 0.76838 6 3S 0.52503 7 3PX 0.20271 8 3PY 0.42257 9 3PZ 0.19649 10 4XX 0.00778 11 4YY -0.02404 12 4ZZ 0.00293 13 4XY 0.00253 14 4XZ 0.01428 15 4YZ 0.00574 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.71950 19 2PY 0.57244 20 2PZ 0.76838 21 3S 0.52503 22 3PX 0.20271 23 3PY 0.42257 24 3PZ 0.19649 25 4XX 0.00778 26 4YY -0.02404 27 4ZZ 0.00293 28 4XY 0.00253 29 4XZ 0.01428 30 4YZ 0.00574 31 3 C 1S 1.99291 32 2S 0.68140 33 2PX 0.69256 34 2PY 0.68371 35 2PZ 0.72318 36 3S 0.58887 37 3PX 0.23491 38 3PY 0.23184 39 3PZ 0.29443 40 4XX -0.00379 41 4YY -0.00571 42 4ZZ 0.01097 43 4XY 0.01077 44 4XZ 0.00647 45 4YZ 0.00546 46 4 C 1S 1.99223 47 2S 0.68010 48 2PX 0.71299 49 2PY 0.69711 50 2PZ 0.68296 51 3S 0.59658 52 3PX 0.31778 53 3PY 0.29640 54 3PZ 0.27494 55 4XX 0.00533 56 4YY 0.00155 57 4ZZ -0.00242 58 4XY 0.00687 59 4XZ 0.00696 60 4YZ 0.00710 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.71299 64 2PY 0.69711 65 2PZ 0.68296 66 3S 0.59658 67 3PX 0.31778 68 3PY 0.29640 69 3PZ 0.27494 70 4XX 0.00533 71 4YY 0.00155 72 4ZZ -0.00242 73 4XY 0.00687 74 4XZ 0.00696 75 4YZ 0.00710 76 6 C 1S 1.99291 77 2S 0.68140 78 2PX 0.69256 79 2PY 0.68371 80 2PZ 0.72318 81 3S 0.58887 82 3PX 0.23491 83 3PY 0.23184 84 3PZ 0.29443 85 4XX -0.00379 86 4YY -0.00571 87 4ZZ 0.01097 88 4XY 0.01077 89 4XZ 0.00647 90 4YZ 0.00546 91 7 H 1S 0.53062 92 2S 0.33830 93 8 H 1S 0.53062 94 2S 0.33830 95 9 H 1S 0.53454 96 2S 0.33359 97 10 H 1S 0.53121 98 2S 0.33292 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53454 102 2S 0.33359 103 13 H 1S 0.53092 104 2S 0.32220 105 14 H 1S 0.53092 106 2S 0.32220 107 15 C 1S 1.99195 108 2S 0.70944 109 2PX 0.73220 110 2PY 0.71835 111 2PZ 0.53875 112 3S 0.44128 113 3PX 0.24310 114 3PY 0.23046 115 3PZ 0.10517 116 4XX 0.01384 117 4YY 0.01302 118 4ZZ 0.00461 119 4XY 0.00723 120 4XZ 0.02011 121 4YZ 0.01905 122 16 C 1S 1.99261 123 2S 0.69757 124 2PX 0.71348 125 2PY 0.60433 126 2PZ 0.70770 127 3S 0.48196 128 3PX 0.25930 129 3PY 0.13259 130 3PZ 0.23484 131 4XX 0.00668 132 4YY 0.00636 133 4ZZ -0.00086 134 4XY 0.01509 135 4XZ 0.00783 136 4YZ 0.01077 137 17 C 1S 1.99261 138 2S 0.69757 139 2PX 0.71348 140 2PY 0.60433 141 2PZ 0.70770 142 3S 0.48196 143 3PX 0.25930 144 3PY 0.13259 145 3PZ 0.23484 146 4XX 0.00668 147 4YY 0.00636 148 4ZZ -0.00086 149 4XY 0.01509 150 4XZ 0.00783 151 4YZ 0.01077 152 18 H 1S 0.54208 153 2S 0.31914 154 19 H 1S 0.53916 155 2S 0.32743 156 20 H 1S 0.53916 157 2S 0.32743 158 21 H 1S 0.54248 159 2S 0.33109 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 1.07863 163 2PY 0.87743 164 2PZ 0.96181 165 3S 1.01988 166 3PX 0.63512 167 3PY 0.47567 168 3PZ 0.56537 169 4XX -0.01087 170 4YY 0.00631 171 4ZZ -0.00268 172 4XY 0.00335 173 4XZ 0.00528 174 4YZ 0.00775 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 1.07863 178 2PY 0.87743 179 2PZ 0.96181 180 3S 1.01988 181 3PX 0.63512 182 3PY 0.47567 183 3PZ 0.56537 184 4XX -0.01087 185 4YY 0.00631 186 4ZZ -0.00268 187 4XY 0.00335 188 4XZ 0.00528 189 4YZ 0.00775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941686 0.664743 -0.045469 -0.030767 -0.029882 0.360491 2 C 0.664743 4.941686 0.360491 -0.029882 -0.030767 -0.045469 3 C -0.045469 0.360491 5.082367 0.327557 -0.043915 0.008012 4 C -0.030767 -0.029882 0.327557 5.111679 0.351536 -0.043915 5 C -0.029882 -0.030767 -0.043915 0.351536 5.111679 0.327557 6 C 0.360491 -0.045469 0.008012 -0.043915 0.327557 5.082367 7 H 0.367825 -0.047094 0.005446 -0.000116 0.003025 -0.042706 8 H -0.047094 0.367825 -0.042706 0.003025 -0.000116 0.005446 9 H 0.006232 -0.036684 0.369224 -0.036563 0.005288 0.000148 10 H 0.000968 0.005205 -0.036322 0.360617 -0.032472 0.001132 11 H 0.005205 0.000968 0.001132 -0.032472 0.360617 -0.036322 12 H -0.036684 0.006232 0.000148 0.005288 -0.036563 0.369224 13 H -0.004543 0.002200 0.001518 -0.030264 0.367226 -0.025572 14 H 0.002200 -0.004543 -0.025572 0.367226 -0.030264 0.001518 15 C 0.001176 0.001176 0.000411 -0.000047 -0.000047 0.000411 16 C -0.028431 -0.026691 0.343237 -0.033788 -0.016253 -0.048105 17 C -0.026691 -0.028431 -0.048105 -0.016253 -0.033788 0.343237 18 H 0.000367 0.000367 -0.000444 0.000014 0.000014 -0.000444 19 H 0.000872 0.005961 -0.064680 0.000160 0.000491 0.002839 20 H 0.005961 0.000872 0.002839 0.000491 0.000160 -0.064680 21 H 0.001422 0.001422 0.002646 -0.000086 -0.000086 0.002646 22 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 23 O -0.000937 0.005344 -0.049857 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367825 -0.047094 0.006232 0.000968 0.005205 -0.036684 2 C -0.047094 0.367825 -0.036684 0.005205 0.000968 0.006232 3 C 0.005446 -0.042706 0.369224 -0.036322 0.001132 0.000148 4 C -0.000116 0.003025 -0.036563 0.360617 -0.032472 0.005288 5 C 0.003025 -0.000116 0.005288 -0.032472 0.360617 -0.036563 6 C -0.042706 0.005446 0.000148 0.001132 -0.036322 0.369224 7 H 0.592198 -0.006756 -0.000137 0.000018 -0.000170 -0.005660 8 H -0.006756 0.592198 -0.005660 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005660 0.606814 -0.001859 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001859 0.605970 -0.008681 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008681 0.605970 -0.001859 12 H -0.005660 -0.000137 0.000001 -0.000157 -0.001859 0.606814 13 H 0.000506 -0.000009 -0.000133 0.004278 -0.036780 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036780 0.004278 -0.000133 15 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 16 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005481 17 C 0.002309 0.000063 0.005481 0.001435 -0.005205 -0.037270 18 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 19 H 0.000019 -0.000173 -0.003933 0.006535 -0.000441 -0.000193 20 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003933 21 H 0.000312 0.000312 0.000090 -0.000003 -0.000003 0.000090 22 O 0.000133 -0.000027 -0.000065 0.000001 0.000069 0.000431 23 O -0.000027 0.000133 0.000431 0.000069 0.000001 -0.000065 13 14 15 16 17 18 1 C -0.004543 0.002200 0.001176 -0.028431 -0.026691 0.000367 2 C 0.002200 -0.004543 0.001176 -0.026691 -0.028431 0.000367 3 C 0.001518 -0.025572 0.000411 0.343237 -0.048105 -0.000444 4 C -0.030264 0.367226 -0.000047 -0.033788 -0.016253 0.000014 5 C 0.367226 -0.030264 -0.000047 -0.016253 -0.033788 0.000014 6 C -0.025572 0.001518 0.000411 -0.048105 0.343237 -0.000444 7 H 0.000506 -0.000009 -0.000082 0.000063 0.002309 -0.000003 8 H -0.000009 0.000506 -0.000082 0.002309 0.000063 -0.000003 9 H -0.000133 -0.002562 -0.000365 -0.037270 0.005481 -0.000004 10 H 0.004278 -0.036780 -0.000008 -0.005205 0.001435 0.000000 11 H -0.036780 0.004278 -0.000008 0.001435 -0.005205 0.000000 12 H -0.002562 -0.000133 -0.000365 0.005481 -0.037270 -0.000004 13 H 0.583372 -0.009859 0.000002 0.000220 0.003783 0.000000 14 H -0.009859 0.583372 0.000002 0.003783 0.000220 0.000000 15 C 0.000002 0.000002 4.639501 -0.059580 -0.059580 0.364974 16 C 0.000220 0.003783 -0.059580 4.892597 0.331146 0.003248 17 C 0.003783 0.000220 -0.059580 0.331146 4.892597 0.003248 18 H 0.000000 0.000000 0.364974 0.003248 0.003248 0.627443 19 H 0.000020 -0.000230 0.006306 0.365727 -0.034816 0.000261 20 H -0.000230 0.000020 0.006306 -0.034816 0.365727 0.000261 21 H 0.000001 0.000001 0.358842 0.001240 0.001240 -0.069900 22 O -0.000061 0.000001 0.264806 -0.036354 0.246268 -0.034086 23 O 0.000001 -0.000061 0.264806 0.246268 -0.036354 -0.034086 19 20 21 22 23 1 C 0.000872 0.005961 0.001422 0.005344 -0.000937 2 C 0.005961 0.000872 0.001422 -0.000937 0.005344 3 C -0.064680 0.002839 0.002646 0.000024 -0.049857 4 C 0.000160 0.000491 -0.000086 0.000215 0.002811 5 C 0.000491 0.000160 -0.000086 0.002811 0.000215 6 C 0.002839 -0.064680 0.002646 -0.049857 0.000024 7 H 0.000019 -0.000173 0.000312 0.000133 -0.000027 8 H -0.000173 0.000019 0.000312 -0.000027 0.000133 9 H -0.003933 -0.000193 0.000090 -0.000065 0.000431 10 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 11 H -0.000441 0.006535 -0.000003 0.000069 0.000001 12 H -0.000193 -0.003933 0.000090 0.000431 -0.000065 13 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 14 H -0.000230 0.000020 0.000001 0.000001 -0.000061 15 C 0.006306 0.006306 0.358842 0.264806 0.264806 16 C 0.365727 -0.034816 0.001240 -0.036354 0.246268 17 C -0.034816 0.365727 0.001240 0.246268 -0.036354 18 H 0.000261 0.000261 -0.069900 -0.034086 -0.034086 19 H 0.627313 -0.005574 -0.000527 0.002297 -0.041642 20 H -0.005574 0.627313 -0.000527 -0.041642 0.002297 21 H -0.000527 -0.000527 0.673693 -0.049628 -0.049628 22 O 0.002297 -0.041642 -0.049628 8.247657 -0.048659 23 O -0.041642 0.002297 -0.049628 -0.048659 8.247657 Mulliken charges: 1 1 C -0.113994 2 C -0.113994 3 C -0.147983 4 C -0.276466 5 C -0.276466 6 C -0.147983 7 H 0.131079 8 H 0.131079 9 H 0.131875 10 H 0.135869 11 H 0.135869 12 H 0.131875 13 H 0.146886 14 H 0.146886 15 C 0.211445 16 C 0.129740 17 C 0.129740 18 H 0.138778 19 H 0.133409 20 H 0.133409 21 H 0.126430 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017084 2 C 0.017084 3 C -0.016108 4 C 0.006289 5 C 0.006289 6 C -0.016108 15 C 0.476653 16 C 0.263149 17 C 0.263149 22 O -0.508741 23 O -0.508741 APT charges: 1 1 C -0.035092 2 C -0.035092 3 C 0.049114 4 C 0.091028 5 C 0.091028 6 C 0.049114 7 H 0.011825 8 H 0.011825 9 H -0.043167 10 H -0.042338 11 H -0.042338 12 H -0.043167 13 H -0.040314 14 H -0.040314 15 C 0.839648 16 C 0.434877 17 C 0.434877 18 H -0.080076 19 H -0.070863 20 H -0.070863 21 H -0.093142 22 O -0.688284 23 O -0.688284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023267 2 C -0.023267 3 C 0.005947 4 C 0.008375 5 C 0.008375 6 C 0.005947 15 C 0.666431 16 C 0.364014 17 C 0.364014 22 O -0.688284 23 O -0.688284 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0873 Y= -1.6759 Z= 0.0000 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1818 YY= -65.8805 ZZ= -66.7227 XY= -1.9472 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7465 YY= -0.9522 ZZ= -1.7943 XY= -1.9472 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2839 YYY= 21.3690 ZZZ= 0.0000 XYY= -3.2822 XXY= 5.0447 XXZ= 0.0000 XZZ= -1.6170 YZZ= -6.8175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.6561 YYYY= -894.7646 ZZZZ= -445.5930 XXXY= 2.3184 XXXZ= 0.0000 YYYX= -5.4094 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -222.8247 XXZZ= -128.5660 YYZZ= -250.0613 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8291 N-N= 6.749045381277D+02 E-N=-2.515049582750D+03 KE= 4.960199774655D+02 Symmetry A' KE= 2.701341306659D+02 Symmetry A" KE= 2.258858467996D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270333 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455009 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349255 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344947 1.573799 36 O -0.325559 2.237709 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611762 40 O -0.257654 2.138159 41 O -0.232193 1.733311 42 V 0.017482 1.384874 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647620 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325932 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462357 53 V 0.184123 1.231081 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718760 57 V 0.211622 1.643907 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263403 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284373 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091659 67 V 0.414575 2.299320 68 V 0.482677 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955582 71 V 0.535600 1.883986 72 V 0.540819 2.627144 73 V 0.559943 2.118045 74 V 0.564669 2.335899 75 V 0.581439 1.864842 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483031 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521620 94 V 0.856011 2.397092 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396595 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697166 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503823 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603961 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770000 113 V 1.215969 2.252911 114 V 1.272024 2.385701 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645319 121 V 1.503255 2.698759 122 V 1.566450 2.836089 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007395 127 V 1.707829 2.953053 128 V 1.712524 3.023337 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761731 3.038176 132 V 1.798917 3.075237 133 V 1.834563 3.160278 134 V 1.851517 3.052985 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928290 3.416748 138 V 1.957460 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446630 141 V 2.013133 3.953228 142 V 2.026592 3.614358 143 V 2.043108 3.411247 144 V 2.045694 3.627915 145 V 2.059906 3.704420 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626169 149 V 2.218622 3.816834 150 V 2.222319 3.630803 151 V 2.245380 3.723308 152 V 2.250909 3.950042 153 V 2.281981 3.635784 154 V 2.285141 3.655768 155 V 2.310638 3.675895 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589892 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336420 173 V 2.843532 4.520627 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691483 185 V 4.422057 10.511187 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892819 Total kinetic energy from orbitals= 4.960199774655D+02 Exact polarizability: 85.070 -4.525 91.665 0.000 0.000 87.260 Approx polarizability: 125.784 -5.898 121.206 0.000 0.000 141.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3535 0.0013 0.0014 0.0014 9.0335 9.5564 Low frequencies --- 81.9686 179.5505 221.6272 Diagonal vibrational polarizability: 7.4778795 11.8488080 3.6618508 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 -- 81.9685 179.5458 221.6268 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1773 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.12 -0.02 -0.07 0.00 -0.02 -0.03 0.07 2 6 0.03 -0.06 0.12 -0.02 -0.07 0.00 0.02 0.03 0.07 3 6 0.07 -0.06 0.03 -0.02 -0.03 0.00 0.04 0.00 0.01 4 6 0.11 0.00 -0.07 0.05 0.01 0.00 -0.13 -0.08 0.00 5 6 -0.11 0.00 -0.07 0.05 0.01 0.00 0.13 0.08 0.00 6 6 -0.07 0.06 0.03 -0.02 -0.03 0.00 -0.04 0.00 0.01 7 1 -0.07 0.10 0.17 -0.02 -0.10 0.00 -0.04 -0.04 0.09 8 1 0.07 -0.10 0.17 -0.02 -0.10 0.00 0.04 0.04 0.09 9 1 0.13 -0.12 0.04 -0.02 -0.03 0.00 0.08 0.01 0.01 10 1 0.17 0.10 -0.22 0.05 0.06 0.00 -0.22 -0.38 0.17 11 1 -0.17 -0.10 -0.22 0.05 0.06 0.00 0.22 0.38 0.17 12 1 -0.13 0.12 0.04 -0.02 -0.03 0.00 -0.08 -0.01 0.01 13 1 -0.25 0.05 0.00 0.09 -0.02 0.00 0.42 -0.01 -0.19 14 1 0.25 -0.05 0.00 0.09 -0.02 0.00 -0.42 0.01 -0.19 15 6 0.00 0.00 -0.15 0.21 0.19 0.00 0.00 0.00 -0.03 16 6 -0.05 0.03 0.04 -0.05 0.00 0.00 0.02 -0.01 -0.04 17 6 0.05 -0.03 0.04 -0.05 0.00 0.00 -0.02 0.01 -0.04 18 1 0.00 0.00 -0.06 0.63 0.09 0.00 0.00 0.00 0.01 19 1 -0.05 0.18 0.10 -0.04 0.00 -0.02 0.03 0.03 -0.06 20 1 0.05 -0.18 0.10 -0.04 0.00 0.02 -0.03 -0.03 -0.06 21 1 0.00 0.00 -0.40 0.16 0.64 0.00 0.00 0.00 -0.07 22 8 0.28 0.04 -0.03 -0.07 -0.02 -0.02 0.05 0.03 -0.02 23 8 -0.28 -0.04 -0.03 -0.07 -0.02 0.02 -0.05 -0.03 -0.02 4 5 6 A' A" A' Frequencies -- 223.0699 340.7752 349.3911 Red. masses -- 4.2823 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8868 0.1459 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.20 0.00 -0.03 -0.04 -0.06 -0.07 0.12 0.00 2 6 0.12 0.20 0.00 0.03 0.04 -0.06 -0.07 0.12 0.00 3 6 0.11 -0.02 0.00 0.04 0.06 -0.05 -0.07 -0.03 0.00 4 6 -0.04 -0.09 0.00 0.04 0.04 0.16 0.13 0.09 0.00 5 6 -0.04 -0.09 0.00 -0.04 -0.04 0.16 0.13 0.09 0.00 6 6 0.11 -0.02 0.00 -0.04 -0.06 -0.05 -0.07 -0.03 0.00 7 1 0.14 0.44 0.00 -0.05 -0.09 -0.03 -0.05 0.37 0.00 8 1 0.14 0.44 0.00 0.05 0.09 -0.03 -0.05 0.37 0.00 9 1 0.12 -0.02 0.00 0.03 0.29 -0.06 -0.08 -0.04 0.00 10 1 -0.05 -0.21 0.00 0.06 0.16 0.12 0.15 0.34 0.00 11 1 -0.05 -0.21 0.00 -0.06 -0.16 0.12 0.15 0.34 0.00 12 1 0.12 -0.02 0.00 -0.03 -0.29 -0.06 -0.08 -0.04 0.00 13 1 -0.14 -0.02 0.00 -0.12 -0.04 0.26 0.35 -0.05 0.00 14 1 -0.14 -0.02 0.00 0.12 0.04 0.26 0.35 -0.05 0.00 15 6 -0.04 0.01 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 16 6 0.06 0.00 0.00 0.05 -0.06 -0.18 -0.04 -0.08 0.01 17 6 0.06 0.00 0.00 -0.05 0.06 -0.18 -0.04 -0.08 -0.01 18 1 0.18 -0.04 0.00 0.00 0.00 0.32 0.02 -0.08 0.00 19 1 0.07 0.14 0.01 0.09 -0.05 -0.27 -0.04 -0.12 0.00 20 1 0.07 0.14 -0.01 -0.09 0.05 -0.27 -0.04 -0.12 0.00 21 1 -0.06 0.25 0.00 0.00 0.00 0.03 0.02 -0.07 0.00 22 8 -0.19 -0.10 -0.02 0.10 0.21 0.04 0.01 -0.07 0.00 23 8 -0.19 -0.10 0.02 -0.10 -0.21 0.04 0.01 -0.07 0.00 7 8 9 A" A' A" Frequencies -- 408.3498 482.7963 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2700 1.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.26 0.03 0.00 -0.03 0.00 0.14 -0.14 0.16 2 6 -0.05 -0.26 0.03 0.00 -0.03 0.00 -0.14 0.14 0.16 3 6 -0.05 -0.13 0.05 0.01 0.15 0.02 -0.16 -0.03 0.05 4 6 0.01 -0.09 0.12 -0.07 0.19 0.01 -0.04 0.04 -0.08 5 6 -0.01 0.09 0.12 -0.07 0.19 -0.01 0.04 -0.04 -0.08 6 6 0.05 0.13 0.05 0.01 0.15 -0.02 0.16 0.03 0.05 7 1 0.09 0.52 0.00 -0.03 -0.49 0.00 0.22 -0.29 0.03 8 1 -0.09 -0.52 0.00 -0.03 -0.49 0.00 -0.22 0.29 0.03 9 1 -0.04 -0.01 0.05 0.01 0.22 0.01 0.05 -0.06 0.06 10 1 0.02 -0.05 0.12 -0.06 0.14 -0.02 -0.03 0.30 -0.09 11 1 -0.02 0.05 0.12 -0.06 0.14 0.02 0.03 -0.30 -0.09 12 1 0.04 0.01 0.05 0.01 0.22 -0.01 -0.05 0.06 0.06 13 1 -0.06 0.15 0.06 -0.08 0.18 0.02 -0.19 0.10 -0.07 14 1 0.06 -0.15 0.06 -0.08 0.18 -0.02 0.19 -0.10 -0.07 15 6 0.00 0.00 -0.04 0.04 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 -0.08 -0.07 0.10 -0.03 0.00 -0.08 -0.09 -0.04 17 6 0.05 0.08 -0.07 0.10 -0.03 0.00 0.08 0.09 -0.04 18 1 0.00 0.00 0.02 0.15 -0.14 0.00 0.00 0.00 0.13 19 1 -0.06 -0.15 -0.04 0.09 -0.04 0.04 -0.12 -0.21 0.03 20 1 0.06 0.15 -0.04 0.09 -0.04 -0.04 0.12 0.21 0.03 21 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 22 8 -0.06 0.05 -0.10 -0.05 -0.16 -0.01 -0.03 0.10 -0.07 23 8 0.06 -0.05 -0.10 -0.05 -0.16 0.01 0.03 -0.10 -0.07 10 11 12 A' A" A' Frequencies -- 641.3673 652.8370 734.0047 Red. masses -- 5.7701 4.1350 1.7522 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0202 0.0467 38.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 -0.01 0.07 0.16 0.10 -0.03 -0.13 0.00 2 6 0.23 -0.04 0.01 -0.07 -0.16 0.10 -0.03 -0.13 0.00 3 6 0.00 -0.02 0.30 -0.03 0.15 -0.07 0.01 -0.01 -0.03 4 6 -0.07 0.12 0.04 -0.08 0.17 -0.08 -0.03 0.07 -0.01 5 6 -0.07 0.12 -0.04 0.08 -0.17 -0.08 -0.03 0.07 0.01 6 6 0.00 -0.02 -0.30 0.03 -0.15 -0.07 0.01 -0.01 0.03 7 1 0.10 0.23 0.22 0.10 0.38 0.09 0.05 0.66 -0.03 8 1 0.10 0.23 -0.22 -0.10 -0.38 0.09 0.05 0.66 0.03 9 1 -0.04 -0.06 0.30 0.16 0.13 -0.06 0.01 -0.01 -0.03 10 1 -0.05 -0.04 -0.03 -0.12 0.12 0.02 -0.05 -0.03 0.01 11 1 -0.05 -0.04 0.03 0.12 -0.12 0.02 -0.05 -0.03 -0.01 12 1 -0.04 -0.06 -0.30 -0.16 -0.13 -0.06 0.01 -0.01 0.03 13 1 -0.11 0.09 0.09 0.19 -0.28 0.01 -0.11 0.09 0.06 14 1 -0.11 0.09 -0.09 -0.19 0.28 0.01 -0.11 0.09 -0.06 15 6 0.01 0.00 0.00 0.00 0.00 0.08 0.03 -0.03 0.00 16 6 -0.19 -0.08 0.05 -0.06 0.06 -0.09 0.05 0.04 0.01 17 6 -0.19 -0.08 -0.05 0.06 -0.06 -0.09 0.05 0.04 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.10 -0.07 -0.17 -0.08 0.00 -0.05 0.03 0.02 0.05 20 1 -0.10 -0.07 0.17 0.08 0.00 -0.05 0.03 0.02 -0.05 21 1 0.01 -0.02 0.00 0.00 0.00 0.04 0.03 -0.06 0.00 22 8 0.03 0.01 0.01 0.03 -0.04 0.07 -0.01 0.00 -0.06 23 8 0.03 0.01 -0.01 -0.03 0.04 0.07 -0.01 0.00 0.06 13 14 15 A' A' A" Frequencies -- 744.4181 791.7272 812.5403 Red. masses -- 7.1325 2.1546 4.8456 Frc consts -- 2.3288 0.7957 1.8849 IR Inten -- 3.8427 4.4235 6.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.00 0.01 0.02 0.00 -0.08 0.05 -0.04 2 6 0.01 -0.08 0.00 0.01 0.02 0.00 0.08 -0.05 -0.04 3 6 0.02 0.02 -0.05 0.05 0.05 -0.10 0.03 0.06 0.04 4 6 -0.02 0.06 0.00 0.07 0.02 -0.02 -0.05 0.17 -0.05 5 6 -0.02 0.06 0.00 0.07 0.02 0.02 0.05 -0.17 -0.05 6 6 0.02 0.02 0.05 0.05 0.05 0.10 -0.03 -0.06 0.04 7 1 0.06 0.36 -0.03 0.05 -0.02 -0.07 -0.13 0.18 0.04 8 1 0.06 0.36 0.03 0.05 -0.02 0.07 0.13 -0.18 0.04 9 1 0.08 0.13 -0.05 0.11 0.09 -0.10 -0.10 -0.20 0.05 10 1 -0.03 0.01 0.01 -0.05 -0.31 0.24 -0.09 0.06 0.03 11 1 -0.03 0.01 -0.01 -0.05 -0.31 -0.24 0.09 -0.06 0.03 12 1 0.08 0.13 0.05 0.11 0.09 0.10 0.10 0.20 0.05 13 1 -0.07 0.08 0.02 -0.32 0.19 0.20 0.18 -0.29 0.04 14 1 -0.07 0.08 -0.02 -0.32 0.19 -0.20 -0.18 0.29 0.04 15 6 -0.13 0.15 0.00 0.03 -0.04 0.00 0.00 0.00 -0.03 16 6 0.03 -0.08 -0.14 -0.15 -0.02 -0.08 0.09 -0.03 0.20 17 6 0.03 -0.08 0.14 -0.15 -0.02 0.08 -0.09 0.03 0.20 18 1 0.04 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.30 19 1 -0.02 0.00 -0.01 -0.09 -0.11 -0.23 0.09 -0.06 0.23 20 1 -0.02 0.00 0.01 -0.09 -0.11 0.23 -0.09 0.06 0.23 21 1 -0.18 0.41 0.00 0.04 -0.09 0.00 0.00 0.00 0.03 22 8 0.03 -0.05 0.40 0.02 -0.02 -0.03 -0.04 0.18 -0.14 23 8 0.03 -0.05 -0.40 0.02 -0.02 0.03 0.04 -0.18 -0.14 16 17 18 A' A" A' Frequencies -- 834.6818 859.3616 865.8359 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1385 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.01 0.13 0.02 -0.04 0.00 -0.04 0.00 2 6 -0.10 0.00 0.01 -0.13 -0.02 -0.04 0.00 -0.04 0.00 3 6 -0.02 0.03 0.12 -0.01 0.06 0.15 0.00 0.11 0.03 4 6 0.11 -0.02 0.09 0.01 -0.03 -0.05 0.00 -0.10 0.13 5 6 0.11 -0.02 -0.09 -0.01 0.03 -0.05 0.00 -0.10 -0.13 6 6 -0.02 0.03 -0.12 0.01 -0.06 0.15 0.00 0.11 -0.03 7 1 -0.12 0.04 0.02 0.32 0.12 -0.30 -0.01 0.19 0.03 8 1 -0.12 0.04 -0.02 -0.32 -0.12 -0.30 -0.01 0.19 -0.03 9 1 -0.11 0.08 0.12 0.00 0.06 0.15 0.01 0.45 0.03 10 1 -0.02 -0.37 0.35 0.05 -0.08 -0.14 0.09 0.08 -0.06 11 1 -0.02 -0.37 -0.35 -0.05 0.08 -0.14 0.09 0.08 0.06 12 1 -0.11 0.08 -0.12 0.00 -0.06 0.15 0.01 0.45 -0.03 13 1 -0.23 0.04 0.24 -0.06 0.09 -0.12 0.17 -0.11 -0.34 14 1 -0.23 0.04 -0.24 0.06 -0.09 -0.12 0.17 -0.11 0.34 15 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 16 6 0.07 0.00 0.06 0.16 0.06 -0.01 -0.03 0.02 -0.08 17 6 0.07 0.00 -0.06 -0.16 -0.06 -0.01 -0.03 0.02 0.08 18 1 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 19 1 0.05 0.05 0.13 0.26 0.15 -0.23 0.00 -0.03 -0.17 20 1 0.05 0.05 -0.13 -0.26 -0.15 -0.23 0.00 -0.03 0.17 21 1 -0.01 0.05 0.00 0.00 0.00 0.01 0.02 -0.06 0.00 22 8 -0.01 0.00 0.03 0.02 0.02 0.01 0.00 -0.02 -0.02 23 8 -0.01 0.00 -0.03 -0.02 -0.02 0.01 0.00 -0.02 0.02 19 20 21 A" A' A" Frequencies -- 916.2443 959.7183 971.4267 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2028 0.0118 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.15 -0.01 0.04 -0.03 -0.11 0.00 2 6 -0.01 -0.01 -0.02 0.15 -0.01 -0.04 0.03 0.11 0.00 3 6 0.03 0.10 0.06 -0.13 0.02 -0.11 -0.01 0.02 0.00 4 6 0.12 -0.04 -0.02 0.02 -0.01 0.07 0.00 -0.02 0.00 5 6 -0.12 0.04 -0.02 0.02 -0.01 -0.07 0.00 0.02 0.00 6 6 -0.03 -0.10 0.06 -0.13 0.02 0.11 0.01 -0.02 0.00 7 1 0.05 -0.08 -0.08 0.17 0.00 0.04 0.00 0.69 0.04 8 1 -0.05 0.08 -0.08 0.17 0.00 -0.04 0.00 -0.69 0.04 9 1 0.03 0.26 0.06 -0.41 0.10 -0.12 -0.04 0.06 0.00 10 1 0.13 -0.42 -0.12 -0.07 0.06 0.30 0.01 0.03 -0.02 11 1 -0.13 0.42 -0.12 -0.07 0.06 -0.30 -0.01 -0.03 -0.02 12 1 -0.03 -0.26 0.06 -0.41 0.10 0.12 0.04 -0.06 0.00 13 1 0.15 -0.09 -0.10 -0.06 0.00 0.01 -0.05 0.06 -0.02 14 1 -0.15 0.09 -0.10 -0.06 0.00 -0.01 0.05 -0.06 -0.02 15 6 0.00 0.00 0.12 -0.01 0.01 0.00 0.00 0.00 0.02 16 6 -0.13 0.00 0.00 0.02 -0.02 0.05 -0.01 0.00 0.00 17 6 0.13 0.00 0.00 0.02 -0.02 -0.05 0.01 0.00 0.00 18 1 0.00 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 19 1 -0.20 0.00 0.17 -0.10 -0.11 0.30 -0.02 0.00 0.02 20 1 0.20 0.00 0.17 -0.10 -0.11 -0.30 0.02 0.00 0.02 21 1 0.00 0.00 0.06 -0.02 0.04 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.06 -0.01 0.01 0.00 0.00 0.00 -0.01 23 8 0.01 -0.02 -0.06 -0.01 0.01 0.00 0.00 0.00 -0.01 22 23 24 A" A' A" Frequencies -- 997.6341 999.5682 1003.2218 Red. masses -- 3.1249 4.9562 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8235 10.0762 3.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 -0.02 0.01 -0.01 0.13 -0.06 0.01 2 6 0.06 -0.02 -0.02 -0.02 0.01 0.01 -0.13 0.06 0.01 3 6 -0.02 -0.05 0.05 0.02 -0.07 0.01 0.08 -0.09 -0.08 4 6 -0.08 0.00 -0.01 -0.02 0.07 0.07 0.05 0.04 0.05 5 6 0.08 0.00 -0.01 -0.02 0.07 -0.07 -0.05 -0.04 0.05 6 6 0.02 0.05 0.05 0.02 -0.07 -0.01 -0.08 0.09 -0.08 7 1 -0.11 -0.08 0.05 0.00 -0.07 -0.04 0.26 0.10 -0.17 8 1 0.11 0.08 0.05 0.00 -0.07 0.04 -0.26 -0.10 -0.17 9 1 -0.12 -0.17 0.05 0.14 0.17 0.00 0.27 -0.33 -0.07 10 1 -0.08 0.25 0.02 -0.05 0.07 0.16 0.01 -0.12 0.14 11 1 0.08 -0.25 0.02 -0.05 0.07 -0.16 -0.01 0.12 0.14 12 1 0.12 0.17 0.05 0.14 0.17 0.00 -0.27 0.33 -0.07 13 1 -0.14 0.14 -0.01 -0.01 -0.01 0.11 0.17 -0.22 0.14 14 1 0.14 -0.14 -0.01 -0.01 -0.01 -0.11 -0.17 0.22 0.14 15 6 0.00 0.00 0.29 -0.20 0.26 0.00 0.00 0.00 0.07 16 6 0.00 0.11 -0.05 0.11 -0.22 -0.13 0.01 0.02 0.02 17 6 0.00 -0.11 -0.05 0.11 -0.22 0.13 -0.01 -0.02 0.02 18 1 0.00 0.00 0.37 -0.25 0.28 0.00 0.00 0.00 0.12 19 1 0.00 0.39 -0.01 0.12 -0.27 -0.19 0.01 0.13 0.05 20 1 0.00 -0.39 -0.01 0.12 -0.27 0.19 -0.01 -0.13 0.05 21 1 0.00 0.00 0.16 -0.19 0.18 0.00 0.00 0.00 0.03 22 8 0.04 -0.05 -0.11 0.01 0.05 -0.15 0.01 -0.02 -0.04 23 8 -0.04 0.05 -0.11 0.01 0.05 0.15 -0.01 0.02 -0.04 25 26 27 A" A' A' Frequencies -- 1035.0133 1050.6949 1055.9100 Red. masses -- 3.8636 2.7542 2.4283 Frc consts -- 2.4385 1.7914 1.5951 IR Inten -- 0.6983 6.8671 9.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.09 -0.01 -0.03 0.00 -0.05 0.01 -0.01 2 6 0.08 0.03 -0.09 -0.01 -0.03 0.00 -0.05 0.01 0.01 3 6 0.05 -0.10 0.21 0.02 0.16 0.00 0.12 -0.03 -0.04 4 6 -0.01 0.14 -0.03 0.04 -0.06 -0.14 -0.03 0.04 0.15 5 6 0.01 -0.14 -0.03 0.04 -0.06 0.14 -0.03 0.04 -0.15 6 6 -0.05 0.10 0.21 0.02 0.16 0.00 0.12 -0.03 0.04 7 1 -0.01 0.04 -0.18 0.02 0.14 -0.02 0.10 -0.04 -0.26 8 1 0.01 -0.04 -0.18 0.02 0.14 0.02 0.10 -0.04 0.26 9 1 0.16 -0.26 0.22 0.06 0.14 0.00 0.12 -0.15 -0.04 10 1 -0.04 -0.05 0.02 0.12 -0.17 -0.37 0.02 0.05 0.04 11 1 0.04 0.05 0.02 0.12 -0.17 0.37 0.02 0.05 -0.04 12 1 -0.16 0.26 0.22 0.06 0.14 0.00 0.12 -0.15 0.04 13 1 0.15 -0.25 0.01 0.01 0.05 -0.06 -0.08 0.21 -0.45 14 1 -0.15 0.25 0.01 0.01 0.05 0.06 -0.08 0.21 0.45 15 6 0.00 0.00 -0.02 -0.05 0.05 0.00 0.00 -0.01 0.00 16 6 -0.10 -0.10 -0.11 -0.02 -0.13 0.10 -0.05 -0.06 0.11 17 6 0.10 0.10 -0.11 -0.02 -0.13 -0.10 -0.05 -0.06 -0.11 18 1 0.00 0.00 -0.20 0.00 0.04 0.00 0.05 -0.02 0.00 19 1 -0.04 -0.11 -0.27 -0.13 -0.20 0.35 -0.09 0.01 0.22 20 1 0.04 0.11 -0.27 -0.13 -0.20 -0.35 -0.09 0.01 -0.22 21 1 0.00 0.00 -0.08 -0.07 0.13 0.00 -0.01 0.05 0.00 22 8 0.01 -0.04 0.04 0.00 0.02 -0.02 0.00 0.02 0.02 23 8 -0.01 0.04 0.04 0.00 0.02 0.02 0.00 0.02 -0.02 28 29 30 A" A" A' Frequencies -- 1108.5531 1114.8166 1140.4734 Red. masses -- 6.9919 1.7379 2.7944 Frc consts -- 5.0624 1.2726 2.1415 IR Inten -- 18.1019 0.1952 165.9239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 -0.01 0.03 0.00 0.01 0.00 2 6 0.03 0.03 0.00 0.01 0.01 0.03 0.00 0.01 0.00 3 6 0.01 -0.06 0.02 -0.11 -0.03 -0.01 0.00 -0.03 0.00 4 6 0.00 -0.01 0.02 0.11 0.05 0.00 -0.01 0.01 0.00 5 6 0.00 0.01 0.02 -0.11 -0.05 0.00 -0.01 0.01 0.00 6 6 -0.01 0.06 0.02 0.11 0.03 -0.01 0.00 -0.03 0.00 7 1 0.02 0.02 -0.07 -0.11 0.01 0.18 -0.02 -0.02 0.03 8 1 -0.02 -0.02 -0.07 0.11 -0.01 0.18 -0.02 -0.02 -0.03 9 1 -0.03 -0.25 0.02 -0.44 -0.17 -0.02 0.19 0.23 0.00 10 1 -0.01 0.01 0.05 0.05 -0.26 0.10 -0.02 0.03 0.02 11 1 0.01 -0.01 0.05 -0.05 0.26 0.10 -0.02 0.03 -0.02 12 1 0.03 0.25 0.02 0.44 0.17 -0.02 0.19 0.23 0.00 13 1 -0.01 0.05 -0.04 0.18 -0.17 -0.13 0.03 -0.07 0.14 14 1 0.01 -0.05 -0.04 -0.18 0.17 -0.13 0.03 -0.07 -0.14 15 6 0.00 0.00 -0.22 0.00 0.00 0.02 0.24 -0.08 0.00 16 6 -0.19 0.37 -0.03 0.05 0.02 -0.03 0.03 -0.10 -0.05 17 6 0.19 -0.37 -0.03 -0.05 -0.02 -0.03 0.03 -0.10 0.05 18 1 0.00 0.00 0.12 0.00 0.00 -0.07 -0.34 0.09 0.00 19 1 -0.11 0.23 -0.23 0.09 0.01 -0.16 -0.08 0.00 0.22 20 1 0.11 -0.23 -0.23 -0.09 -0.01 -0.16 -0.08 0.00 -0.22 21 1 0.00 0.00 0.30 0.00 0.00 0.05 0.27 -0.56 0.00 22 8 -0.11 0.18 0.08 0.02 0.00 0.00 -0.11 0.11 0.05 23 8 0.11 -0.18 0.08 -0.02 0.00 0.00 -0.11 0.11 -0.05 31 32 33 A' A' A' Frequencies -- 1152.8553 1175.9340 1195.8417 Red. masses -- 1.0373 1.3445 1.7367 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5596 14.4955 112.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.02 2 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.02 3 6 0.00 0.00 -0.02 -0.01 0.04 0.00 0.01 -0.05 0.00 4 6 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 0.01 5 6 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.01 6 6 0.00 0.00 0.02 -0.01 0.04 0.00 0.01 -0.05 0.00 7 1 -0.31 0.02 0.49 -0.05 0.02 0.10 0.05 -0.03 -0.10 8 1 -0.31 0.02 -0.49 -0.05 0.02 -0.10 0.05 -0.03 0.10 9 1 0.30 -0.07 -0.01 -0.16 -0.29 0.00 0.17 0.30 0.01 10 1 -0.04 0.07 0.13 0.03 -0.04 -0.03 0.01 -0.03 -0.05 11 1 -0.04 0.07 -0.13 0.03 -0.04 0.03 0.01 -0.03 0.05 12 1 0.30 -0.07 0.01 -0.16 -0.29 0.00 0.17 0.30 -0.01 13 1 -0.03 0.06 -0.09 -0.08 0.16 -0.23 0.06 -0.13 0.19 14 1 -0.03 0.06 0.09 -0.08 0.16 0.23 0.06 -0.13 -0.19 15 6 -0.02 0.00 0.00 0.06 0.12 0.00 0.00 0.13 0.00 16 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.04 0.08 0.02 17 6 0.00 0.01 0.00 0.01 0.00 -0.01 -0.04 0.08 -0.02 18 1 0.04 -0.02 0.00 -0.45 0.27 0.00 -0.32 0.22 0.00 19 1 -0.07 -0.05 0.15 0.09 -0.02 -0.18 -0.18 -0.03 0.36 20 1 -0.07 -0.05 -0.15 0.09 -0.02 0.18 -0.18 -0.03 -0.36 21 1 -0.02 0.05 0.00 0.12 -0.41 0.00 0.06 -0.27 0.00 22 8 0.01 -0.01 -0.01 -0.02 -0.05 0.01 0.03 -0.09 -0.01 23 8 0.01 -0.01 0.01 -0.02 -0.05 -0.01 0.03 -0.09 0.01 34 35 36 A' A" A" Frequencies -- 1212.2138 1222.9840 1262.3964 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6925 0.1576 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.07 0.02 0.00 0.00 0.00 0.01 0.07 0.00 4 6 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.04 -0.06 0.01 5 6 -0.01 -0.05 0.03 0.00 0.00 0.00 0.04 0.06 0.01 6 6 -0.02 0.07 -0.02 0.00 0.00 0.00 -0.01 -0.07 0.00 7 1 0.13 0.04 -0.22 0.00 0.00 0.01 -0.01 0.00 0.03 8 1 0.13 0.04 0.22 0.00 0.00 0.01 0.01 0.00 0.03 9 1 0.30 -0.21 0.04 -0.04 -0.01 0.00 -0.14 -0.42 0.00 10 1 -0.15 0.30 0.40 0.00 0.00 0.01 0.08 -0.06 -0.30 11 1 -0.15 0.30 -0.40 0.00 0.00 0.01 -0.08 0.06 -0.30 12 1 0.30 -0.21 -0.04 0.04 0.01 0.00 0.14 0.42 0.00 13 1 0.05 -0.10 0.06 0.00 0.00 -0.01 0.01 -0.09 0.38 14 1 0.05 -0.10 -0.06 0.00 0.00 -0.01 -0.01 0.09 0.38 15 6 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 16 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.02 0.00 17 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.02 0.00 18 1 -0.04 0.03 0.00 0.00 0.00 0.71 0.00 0.00 -0.02 19 1 0.01 -0.02 -0.02 0.03 0.01 -0.09 0.03 -0.10 -0.17 20 1 0.01 -0.02 0.02 -0.03 -0.01 -0.09 -0.03 0.10 -0.17 21 1 0.01 -0.03 0.00 0.00 0.00 -0.68 0.00 0.00 0.01 22 8 0.00 -0.01 0.00 -0.03 -0.02 0.02 0.01 0.00 0.00 23 8 0.00 -0.01 0.00 0.03 0.02 0.02 -0.01 0.00 0.00 37 38 39 A' A" A" Frequencies -- 1271.8955 1284.1465 1326.5940 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8287 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 2 6 -0.02 -0.01 -0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 3 6 0.10 0.03 -0.05 -0.02 0.09 0.01 -0.04 0.00 0.01 4 6 -0.04 -0.01 0.01 0.06 -0.04 -0.01 -0.01 0.01 0.03 5 6 -0.04 -0.01 -0.01 -0.06 0.04 -0.01 0.01 -0.01 0.03 6 6 0.10 0.03 0.05 0.02 -0.09 0.01 0.04 0.00 0.01 7 1 -0.13 0.04 0.20 -0.02 0.00 -0.02 -0.01 0.00 -0.03 8 1 -0.13 0.04 -0.20 0.02 0.00 -0.02 0.01 0.00 -0.03 9 1 -0.22 0.14 -0.06 0.26 -0.39 0.02 0.13 -0.20 0.02 10 1 -0.06 0.15 0.10 -0.09 0.17 0.41 0.06 -0.13 -0.18 11 1 -0.06 0.15 -0.10 0.09 -0.17 0.41 -0.06 0.13 -0.18 12 1 -0.22 0.14 0.06 -0.26 0.39 0.02 -0.13 0.20 0.02 13 1 0.14 -0.27 0.32 -0.02 0.11 -0.19 -0.01 0.01 0.01 14 1 0.14 -0.27 -0.32 0.02 -0.11 -0.19 0.01 -0.01 0.01 15 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.03 -0.04 0.10 0.00 -0.01 0.00 0.07 0.03 -0.08 17 6 -0.03 -0.04 -0.10 0.00 0.01 0.00 -0.07 -0.03 -0.08 18 1 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 19 1 0.13 0.19 -0.24 0.00 -0.11 -0.03 -0.20 -0.01 0.56 20 1 0.13 0.19 0.24 0.00 0.11 -0.03 0.20 0.01 0.56 21 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 22 8 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.02 23 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.02 40 41 42 A" A' A" Frequencies -- 1344.2133 1357.8597 1359.2056 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3361 1.5890 IR Inten -- 0.2711 2.5591 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 0.03 2 6 -0.04 0.00 -0.04 -0.01 0.00 0.00 -0.02 0.00 0.03 3 6 -0.02 0.01 -0.01 0.00 -0.03 0.02 0.10 0.04 -0.01 4 6 -0.03 0.06 0.07 0.01 -0.02 -0.07 -0.02 0.04 0.04 5 6 0.03 -0.06 0.07 0.01 -0.02 0.07 0.02 -0.04 0.04 6 6 0.02 -0.01 -0.01 0.00 -0.03 -0.02 -0.10 -0.04 -0.01 7 1 -0.17 0.01 0.26 -0.01 0.00 0.00 0.10 0.00 -0.09 8 1 0.17 -0.01 0.26 -0.01 0.00 0.00 -0.10 0.00 -0.09 9 1 0.26 -0.09 0.00 -0.13 0.22 0.01 -0.42 -0.19 -0.03 10 1 0.09 -0.20 -0.27 -0.07 0.15 0.16 0.00 0.01 0.00 11 1 -0.09 0.20 -0.27 -0.07 0.15 -0.16 0.00 -0.01 0.00 12 1 -0.26 0.09 0.00 -0.13 0.22 -0.01 0.42 0.19 -0.03 13 1 -0.11 0.20 -0.31 -0.12 0.19 -0.20 -0.11 0.20 -0.32 14 1 0.11 -0.20 -0.31 -0.12 0.19 0.20 0.11 -0.20 -0.32 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.03 -0.01 -0.04 -0.03 -0.03 -0.05 -0.02 17 6 0.01 -0.01 0.03 -0.01 -0.04 0.03 0.03 0.05 -0.02 18 1 0.00 0.00 0.06 -0.02 0.02 0.00 0.00 0.00 -0.16 19 1 0.06 -0.10 -0.16 -0.03 0.52 0.11 -0.05 0.24 0.09 20 1 -0.06 0.10 -0.16 -0.03 0.52 -0.11 0.05 -0.24 0.09 21 1 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 22 8 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.01 23 8 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 43 44 45 A" A' A' Frequencies -- 1369.0803 1377.1989 1416.7928 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1215 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.00 0.00 -0.01 -0.02 0.00 0.01 2 6 -0.06 0.00 -0.04 0.00 0.00 0.01 -0.02 0.00 -0.01 3 6 -0.02 0.01 0.02 -0.02 -0.06 0.00 0.11 -0.01 0.04 4 6 0.01 -0.02 -0.02 0.01 -0.01 -0.05 -0.01 -0.02 -0.05 5 6 -0.01 0.02 -0.02 0.01 -0.01 0.05 -0.01 -0.02 0.05 6 6 0.02 -0.01 0.02 -0.02 -0.06 0.00 0.11 -0.01 -0.04 7 1 -0.19 0.02 0.31 0.01 -0.01 -0.02 -0.04 0.00 0.02 8 1 0.19 -0.02 0.31 0.01 -0.01 0.02 -0.04 0.00 -0.02 9 1 0.13 0.01 0.02 0.13 0.41 0.00 -0.41 -0.01 0.03 10 1 -0.01 0.04 0.05 -0.05 0.08 0.10 -0.09 0.16 0.20 11 1 0.01 -0.04 0.05 -0.05 0.08 -0.10 -0.09 0.16 -0.20 12 1 -0.13 -0.01 0.02 0.13 0.41 0.00 -0.41 -0.01 -0.03 13 1 0.05 -0.07 0.11 -0.09 0.17 -0.18 0.01 0.03 -0.07 14 1 -0.05 0.07 0.11 -0.09 0.17 0.18 0.01 0.03 0.07 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.02 -0.05 0.00 0.01 0.03 0.10 0.00 0.04 -0.06 17 6 0.02 0.05 0.00 0.01 0.03 -0.10 0.00 0.04 0.06 18 1 0.00 0.00 -0.20 -0.01 0.01 0.00 0.05 -0.03 0.00 19 1 0.02 0.53 0.02 0.16 -0.31 -0.29 -0.13 -0.42 0.18 20 1 -0.02 -0.53 0.02 0.16 -0.31 0.29 -0.13 -0.42 -0.18 21 1 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 22 8 -0.03 0.03 0.02 -0.02 0.01 0.02 -0.01 0.01 0.00 23 8 0.03 -0.03 0.02 -0.02 0.01 -0.02 -0.01 0.01 0.00 46 47 48 A" A" A" Frequencies -- 1429.8696 1457.1479 1517.7385 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5508 10.9715 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.11 -0.01 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 0.01 -0.04 -0.01 0.01 0.00 0.01 -0.01 0.01 4 6 0.00 0.01 0.03 0.00 0.00 0.00 0.02 -0.04 0.04 5 6 0.00 -0.01 0.03 0.00 0.00 0.00 -0.02 0.04 0.04 6 6 0.09 -0.01 -0.04 0.01 -0.01 0.00 -0.01 0.01 0.01 7 1 0.18 -0.01 -0.39 0.01 0.00 -0.02 -0.01 0.00 0.03 8 1 -0.18 0.01 -0.39 -0.01 0.00 -0.02 0.01 0.00 0.03 9 1 0.23 0.00 -0.04 -0.01 -0.04 0.00 -0.01 0.01 0.01 10 1 0.07 -0.08 -0.19 0.01 0.01 -0.02 0.13 0.42 -0.24 11 1 -0.07 0.08 -0.19 -0.01 -0.01 -0.02 -0.13 -0.42 -0.24 12 1 -0.23 0.00 -0.04 0.01 0.04 0.00 0.01 -0.01 0.01 13 1 0.04 0.01 -0.07 0.03 -0.02 0.00 0.41 -0.13 -0.24 14 1 -0.04 -0.01 -0.07 -0.03 0.02 0.00 -0.41 0.13 -0.24 15 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 16 6 -0.01 -0.04 0.04 0.01 -0.05 -0.02 0.00 0.01 0.00 17 6 0.01 0.04 0.04 -0.01 0.05 -0.02 0.00 -0.01 0.00 18 1 0.00 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 19 1 0.10 0.35 -0.18 -0.01 0.21 0.08 -0.01 -0.04 0.01 20 1 -0.10 -0.35 -0.18 0.01 -0.21 0.08 0.01 0.04 0.01 21 1 0.00 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 22 8 -0.01 0.01 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 49 50 51 A' A' A' Frequencies -- 1536.8252 1580.7918 1693.7965 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6142 9.6242 IR Inten -- 3.5015 4.6099 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.45 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.05 0.00 -0.45 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 4 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.41 -0.03 -0.12 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.41 -0.03 0.12 9 1 -0.01 -0.02 0.01 0.01 0.00 0.00 0.28 -0.02 0.07 10 1 0.14 0.42 -0.24 0.00 -0.01 0.00 0.01 0.07 0.00 11 1 0.14 0.42 0.24 0.00 -0.01 0.00 0.01 0.07 0.00 12 1 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.28 -0.02 -0.07 13 1 -0.41 0.12 0.24 0.00 0.00 0.00 -0.06 0.03 0.00 14 1 -0.41 0.12 -0.24 0.00 0.00 0.00 -0.06 0.03 0.00 15 6 0.00 0.00 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 18 1 0.01 0.00 0.00 0.69 -0.16 0.00 0.05 -0.01 0.00 19 1 0.00 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 20 1 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 21 1 0.00 -0.01 0.00 0.05 -0.70 0.00 0.00 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A' A" A" Frequencies -- 3016.8920 3042.4955 3046.0696 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8716 5.8889 IR Inten -- 105.8186 1.1207 32.8616 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 0.01 4 6 0.00 0.00 0.00 0.03 -0.01 0.02 -0.03 0.01 -0.02 5 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.03 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 0.00 -0.46 0.02 -0.17 0.42 -0.02 0.15 11 1 0.00 0.00 0.00 0.46 -0.02 -0.17 -0.42 0.02 0.15 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 13 1 0.00 0.00 0.00 -0.10 -0.13 -0.06 0.10 0.14 0.06 14 1 0.00 0.00 0.00 0.10 0.13 -0.06 -0.10 -0.14 0.06 15 6 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.04 0.00 -0.02 17 6 0.00 0.00 0.00 0.04 0.00 -0.02 0.04 0.00 -0.02 18 1 -0.11 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.00 0.01 0.44 -0.04 0.18 0.47 -0.03 0.19 20 1 0.03 0.00 -0.01 -0.44 0.04 0.18 -0.47 0.03 0.19 21 1 0.92 0.12 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 55 56 57 A' A' A' Frequencies -- 3055.9768 3061.8558 3075.5468 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.8998 102.6910 88.7250 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 0.01 0.00 0.00 0.00 4 6 -0.03 0.02 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 5 6 -0.03 0.02 0.02 -0.02 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 10 1 0.49 -0.02 0.18 0.33 -0.01 0.12 0.02 0.00 0.01 11 1 0.49 -0.02 -0.18 0.33 -0.01 -0.12 0.02 0.00 -0.01 12 1 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 13 1 -0.12 -0.17 -0.07 -0.10 -0.15 -0.06 -0.01 -0.02 -0.01 14 1 -0.12 -0.17 0.07 -0.10 -0.15 0.06 -0.01 -0.02 0.01 15 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.05 -0.08 0.00 16 6 0.03 0.00 0.01 -0.04 0.00 -0.02 -0.01 0.00 0.00 17 6 0.03 0.00 -0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 18 1 0.02 0.06 0.00 -0.04 -0.16 0.00 0.25 0.89 0.00 19 1 -0.37 0.03 -0.16 0.50 -0.04 0.21 0.13 -0.01 0.05 20 1 -0.37 0.03 0.16 0.50 -0.04 -0.21 0.13 -0.01 -0.05 21 1 0.05 0.00 0.00 -0.10 -0.01 0.00 0.31 0.02 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 58 59 60 A" A" A' Frequencies -- 3093.6886 3098.6385 3100.2317 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3275 68.4459 10.5444 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 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 4 6 0.04 0.04 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 5 6 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 7 1 0.02 0.00 0.01 -0.04 0.00 -0.03 0.03 0.00 0.03 8 1 -0.02 0.00 0.01 0.04 0.00 -0.03 0.03 0.00 -0.03 9 1 0.01 0.00 -0.30 -0.02 0.01 0.63 -0.02 0.01 0.68 10 1 -0.22 0.02 -0.08 -0.05 0.00 -0.02 0.12 -0.01 0.04 11 1 0.22 -0.02 -0.08 0.05 0.00 -0.02 0.12 -0.01 -0.04 12 1 -0.01 0.00 -0.30 0.02 -0.01 0.63 -0.02 0.01 -0.68 13 1 0.30 0.47 0.21 0.15 0.24 0.10 0.02 0.03 0.01 14 1 -0.30 -0.47 0.21 -0.15 -0.24 0.10 0.02 0.03 -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 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 1 -0.03 0.00 -0.01 0.05 0.00 0.02 0.10 0.00 0.04 20 1 0.03 0.00 -0.01 -0.05 0.00 0.02 0.10 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 3113.4280 3185.4092 3207.5610 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6790 IR Inten -- 45.4534 7.6575 26.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.04 2 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.05 0.00 0.04 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.58 -0.04 0.39 0.58 -0.04 0.40 8 1 -0.01 0.00 0.01 -0.58 0.04 0.39 0.58 -0.04 -0.40 9 1 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.26 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.26 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 13 1 0.32 0.51 0.23 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 0.51 -0.23 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 0.00 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.341391552.794051703.86819 X 0.02521 0.00000 0.99968 Y 0.99968 0.00000 -0.02521 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04077 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50084 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.93 258.33 318.87 320.95 490.30 (Kelvin) 502.70 587.52 694.64 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.66 1435.37 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.88 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.15 2274.40 2436.99 4340.63 4377.47 4382.61 4396.86 4405.32 4425.02 4451.12 4458.24 4460.54 4479.52 4583.09 4614.96 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150689D-76 -76.821919 -176.889004 Total V=0 0.148158D+16 15.170726 34.931889 Vib (Bot) 0.373311D-90 -90.427929 -208.218002 Vib (Bot) 1 0.251170D+01 0.399967 0.920959 Vib (Bot) 2 0.111884D+01 0.048766 0.112288 Vib (Bot) 3 0.891898D+00 -0.049685 -0.114404 Vib (Bot) 4 0.885587D+00 -0.052769 -0.121505 Vib (Bot) 5 0.544623D+00 -0.263904 -0.607661 Vib (Bot) 6 0.528269D+00 -0.277145 -0.638150 Vib (Bot) 7 0.433796D+00 -0.362715 -0.835182 Vib (Bot) 8 0.345581D+00 -0.461451 -1.062529 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367042D+02 1.564716 3.602891 Vib (V=0) 1 0.306098D+01 0.485861 1.118735 Vib (V=0) 2 0.172548D+01 0.236909 0.545503 Vib (V=0) 3 0.152249D+01 0.182554 0.420346 Vib (V=0) 4 0.151699D+01 0.180982 0.416727 Vib (V=0) 5 0.123933D+01 0.093188 0.214574 Vib (V=0) 6 0.122737D+01 0.088976 0.204874 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000265 0.000001226 0.000000303 2 6 -0.000000265 -0.000001226 0.000000303 3 6 -0.000001208 0.000000067 0.000000954 4 6 -0.000001565 -0.000003348 0.000000904 5 6 -0.000001565 0.000003348 0.000000904 6 6 -0.000001208 -0.000000067 0.000000954 7 1 -0.000000997 0.000000047 -0.000000875 8 1 -0.000000997 -0.000000047 -0.000000875 9 1 0.000000220 0.000000891 0.000000313 10 1 0.000000865 -0.000000030 0.000000620 11 1 0.000000865 0.000000030 0.000000620 12 1 0.000000220 -0.000000891 0.000000313 13 1 0.000000441 0.000000665 0.000001166 14 1 0.000000441 -0.000000665 0.000001166 15 6 0.000002716 0.000000000 -0.000002044 16 6 0.000003000 -0.000004695 -0.000004047 17 6 0.000003000 0.000004695 -0.000004047 18 1 0.000000472 0.000000000 -0.000000925 19 1 0.000001550 0.000000683 -0.000000265 20 1 0.000001550 -0.000000683 -0.000000265 21 1 -0.000001987 0.000000000 -0.000003905 22 8 -0.000002642 0.000001409 0.000004364 23 8 -0.000002642 -0.000001409 0.000004364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004695 RMS 0.000001854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003467 RMS 0.000000776 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00461 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06828 0.07810 0.08035 0.08551 Eigenvalues --- 0.08625 0.08783 0.09606 0.09856 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11524 0.12400 Eigenvalues --- 0.17098 0.17398 0.19647 0.20341 0.22137 Eigenvalues --- 0.22979 0.24099 0.24609 0.24665 0.27054 Eigenvalues --- 0.27549 0.29846 0.30182 0.31519 0.32394 Eigenvalues --- 0.32907 0.32978 0.33284 0.33620 0.33939 Eigenvalues --- 0.34010 0.34080 0.34313 0.35091 0.35990 Eigenvalues --- 0.36084 0.39998 0.53280 Angle between quadratic step and forces= 71.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.94051 0.00000 0.00000 -0.00002 -0.00002 2.94050 R10 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R11 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R12 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R13 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R14 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R17 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R18 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R19 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R21 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93587 R22 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R24 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A3 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A4 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A5 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A6 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A7 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A8 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A10 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A11 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A12 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A16 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A17 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A21 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A26 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A28 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A29 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A30 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A31 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 A32 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A33 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A34 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A35 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A36 1.88563 0.00000 0.00000 0.00002 0.00002 1.88564 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A39 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A43 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A44 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A45 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A46 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A47 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A49 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A50 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D3 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D6 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D7 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D8 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D9 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D10 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D11 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D12 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D13 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D14 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D15 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D16 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D17 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D22 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D23 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D24 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D25 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D26 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D27 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D28 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D29 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D30 -1.06479 0.00000 0.00000 -0.00002 -0.00002 -1.06481 D31 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12585 D32 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D33 1.03118 0.00000 0.00000 -0.00002 -0.00002 1.03116 D34 -1.06135 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D37 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D38 -2.10970 0.00000 0.00000 -0.00001 -0.00001 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D41 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D42 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D49 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D51 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D52 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D53 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D54 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D55 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D56 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D57 1.06479 0.00000 0.00000 0.00002 0.00002 1.06481 D58 -3.12586 0.00000 0.00000 0.00002 0.00002 -3.12585 D59 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D60 -1.03118 0.00000 0.00000 0.00002 0.00002 -1.03116 D61 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D62 2.43362 0.00000 0.00000 -0.00012 -0.00012 2.43351 D63 -1.73825 0.00000 0.00000 -0.00014 -0.00014 -1.73839 D64 0.37430 0.00000 0.00000 -0.00013 -0.00013 0.37417 D65 -2.43362 0.00000 0.00000 0.00012 0.00012 -2.43351 D66 1.73825 0.00000 0.00000 0.00014 0.00014 1.73839 D67 -0.37430 0.00000 0.00000 0.00013 0.00013 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D70 2.13728 0.00000 0.00000 -0.00003 -0.00003 2.13724 D71 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D74 -2.13728 0.00000 0.00000 0.00003 0.00003 -2.13724 D75 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86456 0.00000 0.00000 -0.00007 -0.00007 -1.86462 D78 0.22418 0.00000 0.00000 -0.00008 -0.00008 0.22410 D79 2.30568 0.00000 0.00000 -0.00006 -0.00006 2.30563 D80 1.86456 0.00000 0.00000 0.00007 0.00007 1.86462 D81 -0.22418 0.00000 0.00000 0.00008 0.00008 -0.22410 D82 -2.30568 0.00000 0.00000 0.00006 0.00006 -2.30563 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-5.737859D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0998 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2579 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8312 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0727 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0813 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7839 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3711 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5385 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2247 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8438 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.981 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3711 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8438 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.981 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5385 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2247 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2579 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5785 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8312 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0727 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0813 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7839 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0645 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8161 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8161 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5245 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5245 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0385 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5229 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3544 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.746 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9945 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5229 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3544 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.746 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9945 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9243 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2752 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7597 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9493 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.07 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -57.1247 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2958 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 122.826 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.07 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 57.1247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2958 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8807 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -122.826 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3722 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9344 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.788 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5445 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1489 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -61.9645 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 59.703 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 176.3964 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -54.2177 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -177.2909 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 62.8156 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 62.0653 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -61.0079 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 179.0987 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -177.8445 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 59.0823 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -60.8111 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8771 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.5737 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8771 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5492 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.5737 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5492 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7047 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.788 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 61.9645 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5445 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -59.703 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9344 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1489 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -176.3964 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 54.2177 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 177.2909 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -62.8156 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -62.0653 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 61.0079 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -179.0987 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 177.8445 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -59.0823 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 60.8111 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4364 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5944 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4461 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4364 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5944 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4461 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.4961 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 122.4569 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.047 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -122.4569 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -106.8311 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8447 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1059 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 106.8311 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8447 -DE/DX = 0.0 ! ! 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