Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11344. 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 23-Feb-2018 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\E ndo TS\unfrozen-TS-B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.47489 0.00301 0.36626 C 0.71913 -0.71311 -0.87555 C 0.72131 0.7096 -0.88342 H 3.54311 0.00248 0.11146 H 0.48218 -1.30553 -1.75338 H 0.48226 1.29719 -1.76366 H 2.34423 0.00769 1.45578 O 1.85382 -1.14511 -0.19594 O 1.85272 1.14702 -0.20451 C -1.03257 -1.35148 0.2599 C -1.05048 1.35455 0.25006 C -0.81903 0.70021 1.48107 C -0.81086 -0.68505 1.48709 H -0.91488 -2.43388 0.23545 H -0.94147 2.43747 0.21491 H -0.46162 1.26144 2.34147 H -0.44697 -1.23481 2.35211 C -2.08369 0.77036 -0.69825 H -3.07616 1.13091 -0.39564 H -1.92424 1.15828 -1.71308 C -2.07751 -0.78762 -0.68856 H -1.9215 -1.18663 -1.69958 H -3.06446 -1.15258 -0.37387 Add virtual bond connecting atoms C10 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0973 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4213 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4218 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4227 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1829 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.085 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3901 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.414 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5197 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4132 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.5192 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3853 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0876 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0984 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0981 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.558 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.2543 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.4444 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4445 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.1305 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.062 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.455 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 122.8027 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.1754 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.2502 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 113.807 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 94.9276 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 108.032 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 123.0727 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.2528 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 106.8021 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 113.8997 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 94.6909 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 108.1566 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 107.383 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 107.3992 calculate D2E/DX2 analytically ! ! A21 A(2,10,13) 100.8235 calculate D2E/DX2 analytically ! ! A22 A(2,10,14) 101.0843 calculate D2E/DX2 analytically ! ! A23 A(2,10,21) 96.813 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.0982 calculate D2E/DX2 analytically ! ! A25 A(13,10,21) 118.3344 calculate D2E/DX2 analytically ! ! A26 A(14,10,21) 115.4086 calculate D2E/DX2 analytically ! ! A27 A(3,11,12) 100.4371 calculate D2E/DX2 analytically ! ! A28 A(3,11,15) 101.203 calculate D2E/DX2 analytically ! ! A29 A(3,11,18) 96.5104 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 118.1756 calculate D2E/DX2 analytically ! ! A31 A(12,11,18) 118.4941 calculate D2E/DX2 analytically ! ! A32 A(15,11,18) 115.4884 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 117.8891 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 120.2631 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 120.7046 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 117.8148 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 120.2981 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 120.7229 calculate D2E/DX2 analytically ! ! A39 A(11,18,19) 108.4388 calculate D2E/DX2 analytically ! ! A40 A(11,18,20) 110.0157 calculate D2E/DX2 analytically ! ! A41 A(11,18,21) 112.2063 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.655 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.2748 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 111.0043 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.1873 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 110.0062 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 108.4072 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9905 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2991 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.7087 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -130.1812 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 108.4585 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -11.4257 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 130.0249 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -108.6585 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 11.2694 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.3058 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -136.0681 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,11) 107.6783 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) 136.1176 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -0.2562 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -116.5098 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,6) -107.581 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,9) 116.0451 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,11) -0.2085 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) 7.2444 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) 147.4258 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) -108.5483 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,13) -56.1546 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,14) -177.8959 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,21) 64.4753 calculate D2E/DX2 analytically ! ! D22 D(5,2,10,13) 177.2515 calculate D2E/DX2 analytically ! ! D23 D(5,2,10,14) 55.5102 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,21) -62.1186 calculate D2E/DX2 analytically ! ! D25 D(8,2,10,13) 60.2413 calculate D2E/DX2 analytically ! ! D26 D(8,2,10,14) -61.4999 calculate D2E/DX2 analytically ! ! D27 D(8,2,10,21) -179.1288 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) -6.8338 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) -147.6074 calculate D2E/DX2 analytically ! ! D30 D(11,3,9,1) 108.5379 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,12) 56.4766 calculate D2E/DX2 analytically ! ! D32 D(2,3,11,15) 178.2074 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,18) -64.1383 calculate D2E/DX2 analytically ! ! D34 D(6,3,11,12) -176.8873 calculate D2E/DX2 analytically ! ! D35 D(6,3,11,15) -55.1565 calculate D2E/DX2 analytically ! ! D36 D(6,3,11,18) 62.4979 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,12) -59.8411 calculate D2E/DX2 analytically ! ! D38 D(9,3,11,15) 61.8897 calculate D2E/DX2 analytically ! ! D39 D(9,3,11,18) 179.5441 calculate D2E/DX2 analytically ! ! D40 D(2,10,13,12) 64.2374 calculate D2E/DX2 analytically ! ! D41 D(2,10,13,17) -103.5222 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,12) 173.1402 calculate D2E/DX2 analytically ! ! D43 D(14,10,13,17) 5.3805 calculate D2E/DX2 analytically ! ! D44 D(21,10,13,12) -39.6673 calculate D2E/DX2 analytically ! ! D45 D(21,10,13,17) 152.573 calculate D2E/DX2 analytically ! ! D46 D(2,10,21,18) -68.4789 calculate D2E/DX2 analytically ! ! D47 D(2,10,21,22) 55.5902 calculate D2E/DX2 analytically ! ! D48 D(2,10,21,23) 170.7306 calculate D2E/DX2 analytically ! ! D49 D(13,10,21,18) 37.7386 calculate D2E/DX2 analytically ! ! D50 D(13,10,21,22) 161.8077 calculate D2E/DX2 analytically ! ! D51 D(13,10,21,23) -83.0519 calculate D2E/DX2 analytically ! ! D52 D(14,10,21,18) -174.209 calculate D2E/DX2 analytically ! ! D53 D(14,10,21,22) -50.1399 calculate D2E/DX2 analytically ! ! D54 D(14,10,21,23) 65.0005 calculate D2E/DX2 analytically ! ! D55 D(3,11,12,13) -64.0475 calculate D2E/DX2 analytically ! ! D56 D(3,11,12,16) 103.8196 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,13) -172.8786 calculate D2E/DX2 analytically ! ! D58 D(15,11,12,16) -5.0115 calculate D2E/DX2 analytically ! ! D59 D(18,11,12,13) 39.3186 calculate D2E/DX2 analytically ! ! D60 D(18,11,12,16) -152.8144 calculate D2E/DX2 analytically ! ! D61 D(3,11,18,19) -170.6307 calculate D2E/DX2 analytically ! ! D62 D(3,11,18,20) -55.5315 calculate D2E/DX2 analytically ! ! D63 D(3,11,18,21) 68.576 calculate D2E/DX2 analytically ! ! D64 D(12,11,18,19) 83.7401 calculate D2E/DX2 analytically ! ! D65 D(12,11,18,20) -161.1607 calculate D2E/DX2 analytically ! ! D66 D(12,11,18,21) -37.0531 calculate D2E/DX2 analytically ! ! D67 D(15,11,18,19) -64.9049 calculate D2E/DX2 analytically ! ! D68 D(15,11,18,20) 50.1943 calculate D2E/DX2 analytically ! ! D69 D(15,11,18,21) 174.3018 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,10) 0.1044 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) 167.8097 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,10) -167.7066 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,17) -0.0014 calculate D2E/DX2 analytically ! ! D74 D(11,18,21,10) -0.4073 calculate D2E/DX2 analytically ! ! D75 D(11,18,21,22) -123.9265 calculate D2E/DX2 analytically ! ! D76 D(11,18,21,23) 119.8668 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) -120.7168 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.7639 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.4427 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) 123.1484 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.3708 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -116.5775 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474893 0.003011 0.366259 2 6 0 0.719129 -0.713109 -0.875545 3 6 0 0.721313 0.709597 -0.883422 4 1 0 3.543113 0.002476 0.111463 5 1 0 0.482180 -1.305531 -1.753380 6 1 0 0.482259 1.297187 -1.763658 7 1 0 2.344229 0.007692 1.455784 8 8 0 1.853819 -1.145111 -0.195944 9 8 0 1.852724 1.147016 -0.204513 10 6 0 -1.032569 -1.351484 0.259903 11 6 0 -1.050480 1.354549 0.250060 12 6 0 -0.819026 0.700206 1.481073 13 6 0 -0.810862 -0.685050 1.487094 14 1 0 -0.914875 -2.433882 0.235453 15 1 0 -0.941471 2.437471 0.214912 16 1 0 -0.461621 1.261442 2.341474 17 1 0 -0.446973 -1.234809 2.352112 18 6 0 -2.083690 0.770356 -0.698250 19 1 0 -3.076156 1.130905 -0.395636 20 1 0 -1.924244 1.158283 -1.713075 21 6 0 -2.077514 -0.787621 -0.688563 22 1 0 -1.921495 -1.186633 -1.699576 23 1 0 -3.064462 -1.152579 -0.373870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266630 0.000000 3 C 2.266277 1.422729 0.000000 4 H 1.098187 3.075895 3.074471 0.000000 5 H 3.189993 1.085220 2.207884 3.815473 0.000000 6 H 3.190929 2.210462 1.085000 3.815912 2.602738 7 H 1.097342 2.931825 2.932305 1.801263 3.935799 8 O 1.421263 1.391404 2.279284 2.065229 2.081522 9 O 1.421838 2.279339 1.390088 2.065727 3.208172 10 C 3.761417 2.182936 2.937916 4.774108 2.519898 11 C 3.777355 2.945117 2.199999 4.790450 3.665903 12 C 3.546659 3.149131 2.821980 4.625031 4.022164 13 C 3.539193 2.814911 3.148324 4.617591 3.543674 14 H 4.176851 2.620180 3.716242 5.081818 2.679626 15 H 4.197743 3.724627 2.637563 5.104057 4.462177 16 H 3.756093 3.955026 3.479054 4.753508 4.924220 17 H 3.743409 3.471273 3.951492 4.740482 4.209916 18 C 4.743699 3.176145 2.811765 5.736391 3.465010 19 H 5.715485 4.246750 3.851780 6.733886 4.521222 20 H 5.001069 3.345293 2.808668 5.878505 3.444253 21 C 4.739426 2.803877 3.180104 5.731993 2.820301 22 H 5.001115 2.806447 3.353540 5.878417 2.407215 23 H 5.706806 3.841923 4.249639 6.725307 3.808558 6 7 8 9 10 6 H 0.000000 7 H 3.936310 0.000000 8 O 3.209941 2.073080 0.000000 9 O 2.081264 2.072733 2.292143 0.000000 10 C 3.661279 3.831482 2.929441 3.844880 0.000000 11 C 2.531332 3.846017 3.857742 2.945895 2.706110 12 C 3.546549 3.238271 3.655363 3.190468 2.397142 13 C 4.021046 3.230398 3.185090 3.648656 1.413961 14 H 4.457500 4.251147 3.084267 4.547088 1.089052 15 H 2.691095 4.270763 4.562603 3.106238 3.790317 16 H 4.212398 3.198301 4.194192 3.442577 3.389145 17 H 4.920776 3.184026 3.434280 4.183064 2.175747 18 C 2.827851 4.982769 4.407414 3.985098 2.554431 19 H 3.815947 5.836946 5.433671 4.932610 3.281499 20 H 2.411039 5.439245 4.677721 4.067109 3.314613 21 C 3.471987 4.978208 3.978172 4.407255 1.519684 22 H 3.457094 5.438668 4.063943 4.682506 2.157991 23 H 4.529028 5.826474 4.921504 5.430979 2.137714 11 12 13 14 15 11 C 0.000000 12 C 1.413198 0.000000 13 C 2.397422 1.385293 0.000000 14 H 3.790885 3.373909 2.153099 0.000000 15 H 1.088962 2.153194 3.374262 4.871469 0.000000 16 H 2.174727 1.087664 2.154244 4.277404 2.477008 17 H 3.389339 2.154394 1.087615 2.477288 4.277592 18 C 1.519242 2.520664 2.917880 3.536251 2.217612 19 H 2.137827 2.966846 3.460335 4.216292 2.576192 20 H 2.157749 3.410854 3.857276 4.209422 2.513822 21 C 2.554350 2.916289 2.519605 2.217140 3.536676 22 H 3.319240 3.859032 3.411738 2.512618 4.214243 23 H 3.275836 3.451899 2.959811 2.575604 4.212151 16 17 18 19 20 16 H 0.000000 17 H 2.496317 0.000000 18 C 3.480258 4.000530 0.000000 19 H 3.787427 4.478764 1.098435 0.000000 20 H 4.311528 4.943174 1.098080 1.750228 0.000000 21 C 3.998862 3.479130 1.558019 2.182621 2.204463 22 H 4.945138 4.311927 2.204261 2.899049 2.344956 23 H 4.469382 3.780078 2.182846 2.283618 2.904075 21 22 23 21 C 0.000000 22 H 1.098044 0.000000 23 H 1.098313 1.750723 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474893 0.003011 0.366259 2 6 0 0.719129 -0.713109 -0.875545 3 6 0 0.721313 0.709597 -0.883422 4 1 0 3.543113 0.002476 0.111463 5 1 0 0.482180 -1.305531 -1.753380 6 1 0 0.482259 1.297187 -1.763658 7 1 0 2.344229 0.007692 1.455784 8 8 0 1.853819 -1.145111 -0.195944 9 8 0 1.852724 1.147016 -0.204513 10 6 0 -1.032569 -1.351484 0.259903 11 6 0 -1.050480 1.354549 0.250060 12 6 0 -0.819026 0.700206 1.481073 13 6 0 -0.810862 -0.685050 1.487094 14 1 0 -0.914875 -2.433882 0.235453 15 1 0 -0.941471 2.437471 0.214912 16 1 0 -0.461621 1.261442 2.341474 17 1 0 -0.446973 -1.234809 2.352112 18 6 0 -2.083690 0.770356 -0.698250 19 1 0 -3.076156 1.130905 -0.395636 20 1 0 -1.924244 1.158283 -1.713075 21 6 0 -2.077514 -0.787621 -0.688563 22 1 0 -1.921495 -1.186633 -1.699576 23 1 0 -3.064462 -1.152579 -0.373870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9363562 1.0069321 0.9409686 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.676870162899 0.005689870238 0.692129180659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.676870162899 0.005689870238 0.692129180659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.676870162899 0.005689870238 0.692129180659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.676870162899 0.005689870238 0.692129180659 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.358956968042 -1.347580609750 -1.654540290063 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 1.358956968042 -1.347580609750 -1.654540290063 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 1.358956968042 -1.347580609750 -1.654540290063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.358956968042 -1.347580609750 -1.654540290063 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.363084290595 1.340944097616 -1.669425662812 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 1.363084290595 1.340944097616 -1.669425662812 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 1.363084290595 1.340944097616 -1.669425662812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.363084290595 1.340944097616 -1.669425662812 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.695513412510 0.004678746113 0.210634520904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.695513412510 0.004678746113 0.210634520904 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.911188183673 -2.467095918086 -3.313408029924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.911188183673 -2.467095918086 -3.313408029924 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.911337765986 2.451328303037 -3.332830635118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.911337765986 2.451328303037 -3.332830635118 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.429950988001 0.014535693023 2.751033045591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.429950988001 0.014535693023 2.751033045591 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.503210264976 -2.163946206760 -0.370280520428 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.503210264976 -2.163946206760 -0.370280520428 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.503210264976 -2.163946206760 -0.370280520428 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.503210264976 -2.163946206760 -0.370280520428 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.501141273731 2.167546085157 -0.386473583660 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.501141273731 2.167546085157 -0.386473583660 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.501141273731 2.167546085157 -0.386473583660 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.501141273731 2.167546085157 -0.386473583660 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.951272591579 -2.553934331996 0.491145468070 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.951272591579 -2.553934331996 0.491145468070 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.951272591579 -2.553934331996 0.491145468070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.951272591579 -2.553934331996 0.491145468070 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.985119170729 2.559726946578 0.472544893744 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.985119170729 2.559726946578 0.472544893744 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.985119170729 2.559726946578 0.472544893744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.985119170729 2.559726946578 0.472544893744 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.547734572269 1.323197853467 2.798822329766 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.547734572269 1.323197853467 2.798822329766 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.547734572269 1.323197853467 2.798822329766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.547734572269 1.323197853467 2.798822329766 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.532307004569 -1.294556611392 2.810200370812 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.532307004569 -1.294556611392 2.810200370812 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.532307004569 -1.294556611392 2.810200370812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.532307004569 -1.294556611392 2.810200370812 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.728863286340 -4.599370132071 0.444941664121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.728863286340 -4.599370132071 0.444941664121 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.779121892405 4.606152937543 0.406124799625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.779121892405 4.606152937543 0.406124799625 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.872336940359 2.383780149018 4.424744584227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.872336940359 2.383780149018 4.424744584227 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.844656513889 -2.333450601578 4.444847490828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.844656513889 -2.333450601578 4.444847490828 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.937603174466 1.455762284518 -1.319501295333 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 C18 Shell 54 SP 3 bf 153 - 156 -3.937603174466 1.455762284518 -1.319501295333 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 C18 Shell 55 SP 1 bf 157 - 160 -3.937603174466 1.455762284518 -1.319501295333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.937603174466 1.455762284518 -1.319501295333 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.813092069946 2.137101264092 -0.747643711356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.813092069946 2.137101264092 -0.747643711356 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.636293857670 2.188838056063 -3.237242618139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.636293857670 2.188838056063 -3.237242618139 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.925932401825 -1.488387567514 -1.301195518284 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 C21 Shell 62 SP 3 bf 172 - 175 -3.925932401825 -1.488387567514 -1.301195518284 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 C21 Shell 63 SP 1 bf 176 - 179 -3.925932401825 -1.488387567514 -1.301195518284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.925932401825 -1.488387567514 -1.301195518284 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.631099265363 -2.242410988869 -3.211733205071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.631099265363 -2.242410988869 -3.211733205071 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.790993870442 -2.178058126055 -0.706511932347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.790993870442 -2.178058126055 -0.706511932347 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7627618987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494322055 A.U. after 15 cycles NFock= 15 Conv=0.62D-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= 1.41D-01 2.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-02 4.36D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-04 3.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-09 1.01D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.14D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.12D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 384 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 -- -19.17011 -19.16962 -10.28608 -10.24452 -10.24406 Alpha occ. eigenvalues -- -10.19057 -10.19042 -10.18526 -10.18507 -10.17071 Alpha occ. eigenvalues -- -10.17007 -1.10220 -1.00865 -0.83180 -0.76202 Alpha occ. eigenvalues -- -0.73677 -0.72770 -0.63949 -0.61140 -0.60262 Alpha occ. eigenvalues -- -0.58804 -0.52846 -0.50102 -0.49400 -0.47423 Alpha occ. eigenvalues -- -0.45730 -0.44648 -0.43011 -0.40616 -0.39312 Alpha occ. eigenvalues -- -0.39273 -0.38473 -0.36570 -0.34992 -0.34383 Alpha occ. eigenvalues -- -0.33664 -0.32048 -0.31762 -0.27952 -0.20249 Alpha occ. eigenvalues -- -0.18863 Alpha virt. eigenvalues -- 0.00362 0.00942 0.08127 0.10952 0.11118 Alpha virt. eigenvalues -- 0.11794 0.13032 0.13751 0.14120 0.15291 Alpha virt. eigenvalues -- 0.16906 0.17035 0.17881 0.18279 0.19841 Alpha virt. eigenvalues -- 0.20037 0.20773 0.23664 0.24498 0.24818 Alpha virt. eigenvalues -- 0.29669 0.31043 0.32212 0.35709 0.42731 Alpha virt. eigenvalues -- 0.46125 0.47832 0.49095 0.50598 0.52358 Alpha virt. eigenvalues -- 0.53472 0.53926 0.56525 0.57705 0.57987 Alpha virt. eigenvalues -- 0.58276 0.60382 0.61211 0.64456 0.64984 Alpha virt. eigenvalues -- 0.67941 0.70558 0.72737 0.73550 0.75838 Alpha virt. eigenvalues -- 0.78546 0.80271 0.80807 0.83243 0.84263 Alpha virt. eigenvalues -- 0.84325 0.84996 0.85226 0.86204 0.87136 Alpha virt. eigenvalues -- 0.88327 0.88701 0.88760 0.89827 0.92683 Alpha virt. eigenvalues -- 0.94855 0.95869 0.96507 1.00592 1.02637 Alpha virt. eigenvalues -- 1.03660 1.06028 1.11800 1.12001 1.15256 Alpha virt. eigenvalues -- 1.15444 1.20598 1.21453 1.23857 1.24467 Alpha virt. eigenvalues -- 1.29476 1.36294 1.42029 1.44531 1.45923 Alpha virt. eigenvalues -- 1.46661 1.48313 1.53767 1.53987 1.60582 Alpha virt. eigenvalues -- 1.61554 1.69074 1.69900 1.73620 1.76269 Alpha virt. eigenvalues -- 1.76490 1.77298 1.85442 1.86552 1.86953 Alpha virt. eigenvalues -- 1.91091 1.94483 1.96594 1.98376 1.98474 Alpha virt. eigenvalues -- 1.99709 2.00739 2.02401 2.05556 2.08066 Alpha virt. eigenvalues -- 2.12315 2.12980 2.17227 2.18088 2.25623 Alpha virt. eigenvalues -- 2.25734 2.28378 2.28913 2.29445 2.32810 Alpha virt. eigenvalues -- 2.36307 2.39910 2.42771 2.45548 2.46183 Alpha virt. eigenvalues -- 2.48299 2.51513 2.54967 2.57564 2.60742 Alpha virt. eigenvalues -- 2.62594 2.66850 2.67946 2.68896 2.73613 Alpha virt. eigenvalues -- 2.78120 2.78221 2.84427 2.89282 2.92734 Alpha virt. eigenvalues -- 3.08818 3.10807 4.01219 4.11928 4.12736 Alpha virt. eigenvalues -- 4.25435 4.27831 4.36885 4.37644 4.45431 Alpha virt. eigenvalues -- 4.52169 4.62324 4.87982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17011 -19.16962 -10.28608 -10.24452 -10.24406 1 1 C 1S 0.00001 0.00001 0.99303 0.00004 0.00000 2 2S 0.00025 0.00026 0.04866 -0.00060 -0.00002 3 2PX -0.00013 -0.00013 -0.00079 -0.00007 0.00000 4 2PY 0.00031 -0.00031 0.00000 0.00000 0.00009 5 2PZ -0.00014 -0.00014 -0.00064 -0.00011 0.00000 6 3S -0.00198 -0.00200 -0.01351 0.00297 0.00008 7 3PX 0.00040 0.00040 0.00050 -0.00157 -0.00005 8 3PY -0.00084 0.00084 0.00000 -0.00001 0.00025 9 3PZ 0.00046 0.00046 -0.00006 -0.00080 -0.00001 10 4XX 0.00007 0.00007 -0.00876 0.00009 0.00000 11 4YY 0.00027 0.00027 -0.00875 0.00003 0.00000 12 4ZZ 0.00006 0.00006 -0.00879 -0.00002 0.00000 13 4XY -0.00010 0.00010 0.00000 0.00000 0.00002 14 4XZ 0.00006 0.00006 0.00007 0.00024 0.00001 15 4YZ -0.00011 0.00010 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00014 0.68580 0.71831 17 2S 0.00004 0.00031 -0.00039 0.03375 0.03623 18 2PX -0.00005 0.00029 0.00006 0.00045 0.00041 19 2PY -0.00002 -0.00015 -0.00015 -0.00021 0.00008 20 2PZ -0.00004 0.00019 0.00000 0.00046 0.00050 21 3S 0.00039 -0.00231 0.00102 -0.00722 -0.01868 22 3PX 0.00050 -0.00127 0.00077 0.00012 0.00021 23 3PY 0.00008 0.00061 0.00053 0.00063 -0.00413 24 3PZ 0.00049 -0.00085 0.00082 -0.00061 -0.00178 25 4XX -0.00004 0.00011 0.00010 -0.00614 -0.00614 26 4YY -0.00011 0.00010 -0.00004 -0.00631 -0.00598 27 4ZZ -0.00004 0.00004 -0.00005 -0.00613 -0.00614 28 4XY -0.00002 -0.00008 0.00004 -0.00011 -0.00001 29 4XZ -0.00001 0.00005 0.00017 0.00020 0.00022 30 4YZ -0.00002 -0.00006 0.00000 0.00007 0.00001 31 3 C 1S 0.00001 -0.00001 -0.00014 0.71801 -0.68610 32 2S 0.00031 0.00005 -0.00038 0.03535 -0.03463 33 2PX 0.00029 -0.00004 0.00006 0.00047 -0.00039 34 2PY 0.00015 0.00002 0.00015 0.00021 0.00008 35 2PZ 0.00019 -0.00004 0.00000 0.00048 -0.00048 36 3S -0.00233 0.00036 0.00100 -0.00788 0.01824 37 3PX -0.00127 0.00049 0.00077 0.00015 -0.00021 38 3PY -0.00061 -0.00008 -0.00052 -0.00047 -0.00416 39 3PZ -0.00086 0.00047 0.00081 -0.00062 0.00178 40 4XX 0.00011 -0.00004 0.00010 -0.00642 0.00586 41 4YY 0.00010 -0.00010 -0.00004 -0.00658 0.00569 42 4ZZ 0.00004 -0.00004 -0.00005 -0.00641 0.00586 43 4XY 0.00008 0.00002 -0.00004 0.00011 -0.00001 44 4XZ 0.00005 -0.00001 0.00018 0.00022 -0.00021 45 4YZ 0.00006 0.00002 0.00000 -0.00007 0.00000 46 4 H 1S 0.00012 0.00012 -0.00017 -0.00006 0.00000 47 2S 0.00006 0.00006 0.00244 0.00020 0.00001 48 5 H 1S 0.00005 0.00009 0.00007 -0.00024 0.00000 49 2S 0.00014 0.00001 0.00034 0.00158 0.00131 50 6 H 1S 0.00009 0.00005 0.00007 -0.00024 0.00000 51 2S 0.00000 0.00014 0.00034 0.00165 -0.00122 52 7 H 1S 0.00010 0.00010 -0.00009 -0.00015 -0.00001 53 2S 0.00000 0.00000 0.00282 -0.00018 -0.00001 54 8 O 1S -0.00438 0.99269 -0.00007 -0.00003 -0.00013 55 2S -0.00005 0.02572 0.00004 0.00012 -0.00032 56 2PX 0.00001 -0.00029 -0.00009 0.00009 0.00008 57 2PY -0.00003 0.00088 0.00000 0.00004 -0.00004 58 2PZ 0.00002 -0.00006 -0.00006 0.00006 0.00001 59 3S -0.00029 0.01336 0.00099 -0.00023 0.00315 60 3PX 0.00012 -0.00039 0.00060 -0.00027 -0.00037 61 3PY 0.00011 0.00042 -0.00042 -0.00079 0.00022 62 3PZ 0.00000 -0.00017 0.00036 -0.00018 0.00016 63 4XX 0.00005 -0.00823 -0.00012 -0.00019 -0.00046 64 4YY 0.00000 -0.00830 -0.00050 -0.00001 -0.00037 65 4ZZ 0.00006 -0.00823 0.00002 -0.00002 -0.00028 66 4XY 0.00000 -0.00002 -0.00017 0.00010 0.00019 67 4XZ -0.00002 -0.00003 -0.00019 -0.00029 -0.00037 68 4YZ 0.00000 -0.00002 -0.00020 0.00002 0.00012 69 9 O 1S 0.99269 0.00439 -0.00007 -0.00003 0.00013 70 2S 0.02572 0.00018 0.00003 0.00012 0.00032 71 2PX -0.00029 0.00000 -0.00009 0.00010 -0.00007 72 2PY -0.00088 0.00002 0.00000 -0.00004 -0.00004 73 2PZ -0.00006 0.00002 -0.00006 0.00006 0.00000 74 3S 0.01337 -0.00016 0.00100 -0.00017 -0.00313 75 3PX -0.00039 0.00012 0.00059 -0.00025 0.00035 76 3PY -0.00042 -0.00012 0.00042 0.00079 0.00026 77 3PZ -0.00017 0.00000 0.00035 -0.00016 -0.00019 78 4XX -0.00823 -0.00002 -0.00012 -0.00020 0.00045 79 4YY -0.00830 -0.00008 -0.00049 -0.00002 0.00037 80 4ZZ -0.00823 -0.00002 0.00002 -0.00002 0.00027 81 4XY 0.00002 0.00000 0.00016 -0.00012 0.00019 82 4XZ -0.00003 -0.00002 -0.00019 -0.00031 0.00035 83 4YZ 0.00002 0.00000 0.00020 -0.00003 0.00012 84 10 C 1S 0.00001 -0.00001 0.00004 -0.00006 -0.00016 85 2S 0.00004 -0.00011 0.00012 -0.00041 -0.00087 86 2PX 0.00001 0.00004 0.00002 -0.00007 0.00000 87 2PY 0.00000 0.00000 0.00004 -0.00006 -0.00011 88 2PZ 0.00001 0.00002 0.00001 -0.00003 -0.00009 89 3S -0.00032 0.00067 -0.00084 0.00167 0.00375 90 3PX -0.00009 -0.00015 -0.00015 0.00103 0.00130 91 3PY -0.00016 0.00020 -0.00050 0.00029 0.00114 92 3PZ -0.00012 -0.00034 -0.00035 -0.00004 0.00025 93 4XX 0.00000 0.00005 0.00003 -0.00004 -0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00025 95 4ZZ 0.00001 0.00001 0.00003 -0.00012 -0.00019 96 4XY -0.00001 -0.00002 -0.00003 0.00009 0.00014 97 4XZ -0.00001 0.00000 -0.00002 -0.00009 -0.00012 98 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00002 99 11 C 1S -0.00001 0.00001 0.00004 -0.00007 0.00016 100 2S -0.00011 0.00003 0.00012 -0.00044 0.00085 101 2PX 0.00004 0.00001 0.00002 -0.00007 0.00000 102 2PY 0.00000 0.00000 -0.00004 0.00006 -0.00011 103 2PZ 0.00002 0.00001 0.00002 -0.00003 0.00008 104 3S 0.00069 -0.00030 -0.00080 0.00178 -0.00364 105 3PX -0.00013 -0.00009 -0.00015 0.00105 -0.00124 106 3PY -0.00021 0.00016 0.00048 -0.00031 0.00111 107 3PZ -0.00033 -0.00012 -0.00034 -0.00002 -0.00026 108 4XX 0.00004 0.00000 0.00003 -0.00004 0.00008 109 4YY -0.00001 0.00000 0.00004 -0.00019 0.00025 110 4ZZ 0.00000 0.00001 0.00003 -0.00013 0.00018 111 4XY 0.00002 0.00001 0.00002 -0.00009 0.00014 112 4XZ 0.00000 -0.00001 -0.00002 -0.00009 0.00012 113 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00002 114 12 C 1S 0.00000 -0.00001 -0.00002 -0.00012 0.00012 115 2S -0.00001 -0.00003 -0.00005 -0.00016 0.00030 116 2PX 0.00003 -0.00001 -0.00004 -0.00007 0.00004 117 2PY 0.00002 0.00001 0.00001 0.00004 0.00003 118 2PZ -0.00001 0.00000 -0.00003 0.00014 -0.00014 119 3S -0.00016 0.00040 0.00075 -0.00008 -0.00070 120 3PX -0.00002 0.00003 0.00001 0.00005 -0.00024 121 3PY 0.00011 -0.00006 0.00017 -0.00024 0.00112 122 3PZ 0.00007 -0.00014 -0.00022 -0.00003 -0.00035 123 4XX 0.00003 -0.00002 -0.00005 -0.00011 0.00015 124 4YY 0.00002 -0.00001 -0.00002 -0.00011 0.00012 125 4ZZ 0.00001 -0.00001 0.00001 -0.00013 0.00012 126 4XY 0.00001 -0.00001 0.00001 -0.00005 0.00007 127 4XZ -0.00001 0.00000 0.00002 -0.00002 0.00002 128 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 129 13 C 1S -0.00001 0.00000 -0.00002 -0.00012 -0.00013 130 2S -0.00003 -0.00002 -0.00006 -0.00015 -0.00031 131 2PX -0.00001 0.00003 -0.00004 -0.00007 -0.00005 132 2PY -0.00001 -0.00002 -0.00001 -0.00004 0.00003 133 2PZ 0.00000 -0.00001 -0.00003 0.00014 0.00015 134 3S 0.00042 -0.00013 0.00080 -0.00008 0.00070 135 3PX 0.00003 -0.00002 0.00002 0.00002 0.00023 136 3PY 0.00006 -0.00011 -0.00018 0.00021 0.00113 137 3PZ -0.00015 0.00005 -0.00024 -0.00006 0.00034 138 4XX -0.00003 0.00003 -0.00005 -0.00011 -0.00015 139 4YY -0.00001 0.00002 -0.00002 -0.00010 -0.00013 140 4ZZ -0.00001 0.00001 0.00001 -0.00013 -0.00013 141 4XY 0.00001 -0.00001 -0.00001 0.00005 0.00007 142 4XZ 0.00000 -0.00001 0.00002 -0.00003 -0.00002 143 4YZ 0.00000 0.00001 0.00000 0.00004 -0.00001 144 14 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00010 145 2S -0.00003 0.00002 -0.00014 -0.00009 -0.00008 146 15 H 1S -0.00001 0.00000 0.00000 -0.00010 0.00009 147 2S 0.00002 -0.00003 -0.00014 -0.00010 0.00008 148 16 H 1S 0.00000 -0.00001 -0.00001 0.00007 0.00000 149 2S -0.00001 0.00001 -0.00011 -0.00006 0.00003 150 17 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 151 2S 0.00001 -0.00001 -0.00011 -0.00005 -0.00004 152 18 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 153 2S 0.00014 -0.00003 -0.00005 -0.00012 0.00014 154 2PX 0.00003 -0.00001 -0.00003 -0.00014 0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 156 2PZ -0.00002 0.00000 0.00001 0.00005 0.00000 157 3S -0.00089 0.00026 0.00011 0.00034 -0.00001 158 3PX -0.00050 0.00017 0.00023 0.00036 -0.00049 159 3PY 0.00007 -0.00016 -0.00015 0.00007 -0.00012 160 3PZ -0.00008 0.00000 0.00008 -0.00026 0.00044 161 4XX 0.00002 -0.00001 -0.00001 -0.00006 0.00006 162 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00006 163 4ZZ 0.00003 0.00000 -0.00002 -0.00003 0.00004 164 4XY -0.00001 -0.00002 0.00000 0.00004 0.00001 165 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 166 4YZ 0.00000 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0.00420 162 4YY -0.00234 163 4ZZ 0.00488 164 4XY 0.00712 165 4XZ 0.00546 166 4YZ 0.00734 167 19 H 1S 0.52952 168 2S 0.32377 169 20 H 1S 0.53316 170 2S 0.33845 171 21 C 1S 1.99218 172 2S 0.68159 173 2PX 0.70673 174 2PY 0.68391 175 2PZ 0.71047 176 3S 0.58554 177 3PX 0.30453 178 3PY 0.27476 179 3PZ 0.30509 180 4XX 0.00402 181 4YY -0.00228 182 4ZZ 0.00473 183 4XY 0.00712 184 4XZ 0.00562 185 4YZ 0.00742 186 22 H 1S 0.53315 187 2S 0.33855 188 23 H 1S 0.52959 189 2S 0.32364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.657321 -0.061381 -0.061551 0.356223 0.005434 0.005445 2 C -0.061381 4.920507 0.447299 0.004536 0.360385 -0.042238 3 C -0.061551 0.447299 4.918884 0.004500 -0.042137 0.360417 4 H 0.356223 0.004536 0.004500 0.635061 0.000197 0.000195 5 H 0.005434 0.360385 -0.042137 0.000197 0.576172 -0.001721 6 H 0.005445 -0.042238 0.360417 0.000195 -0.001721 0.575398 7 H 0.365773 0.003095 0.003159 -0.070737 -0.000425 -0.000419 8 O 0.262166 0.247551 -0.040516 -0.036935 -0.035658 0.002077 9 O 0.261460 -0.040518 0.248477 -0.036803 0.002094 -0.035703 10 C 0.001022 0.175618 -0.011065 -0.000123 -0.030485 0.001980 11 C 0.001023 -0.010532 0.173381 -0.000120 0.001964 -0.029746 12 C 0.000318 -0.029181 -0.013193 0.000229 0.001116 0.000335 13 C 0.000335 -0.014321 -0.029654 0.000238 0.000410 0.001132 14 H -0.000102 -0.013597 0.001267 0.000001 0.000246 -0.000061 15 H -0.000095 0.001203 -0.013079 0.000001 -0.000060 0.000288 16 H 0.000022 0.000182 0.000959 -0.000003 0.000011 -0.000104 17 H 0.000020 0.000938 0.000173 -0.000002 -0.000104 0.000011 18 C -0.000040 -0.010768 -0.019652 0.000003 0.000371 -0.001463 19 H 0.000002 0.000324 0.002487 0.000000 0.000019 -0.000287 20 H -0.000009 0.001108 -0.006042 0.000000 -0.000571 0.007313 21 C -0.000043 -0.020829 -0.010848 0.000004 -0.001437 0.000411 22 H -0.000009 -0.005955 0.001099 0.000000 0.007370 -0.000555 23 H 0.000002 0.002550 0.000315 0.000000 -0.000289 0.000018 7 8 9 10 11 12 1 C 0.365773 0.262166 0.261460 0.001022 0.001023 0.000318 2 C 0.003095 0.247551 -0.040518 0.175618 -0.010532 -0.029181 3 C 0.003159 -0.040516 0.248477 -0.011065 0.173381 -0.013193 4 H -0.070737 -0.036935 -0.036803 -0.000123 -0.000120 0.000229 5 H -0.000425 -0.035658 0.002094 -0.030485 0.001964 0.001116 6 H -0.000419 0.002077 -0.035703 0.001980 -0.029746 0.000335 7 H 0.643176 -0.045000 -0.045003 0.001134 0.001092 -0.000569 8 O -0.045000 8.185480 -0.043970 -0.023729 -0.000181 0.001917 9 O -0.045003 -0.043970 8.183716 -0.000229 -0.023000 0.002275 10 C 0.001134 -0.023729 -0.000229 5.023053 -0.021214 -0.042723 11 C 0.001092 -0.000181 -0.023000 -0.021214 5.021080 0.506631 12 C -0.000569 0.001917 0.002275 -0.042723 0.506631 4.884538 13 C -0.000616 0.002328 0.002050 0.504931 -0.042943 0.564905 14 H -0.000001 0.000935 -0.000014 0.361493 0.000247 0.007199 15 H -0.000001 -0.000013 0.000883 0.000235 0.361576 -0.038645 16 H 0.000466 -0.000017 -0.000044 0.005877 -0.049727 0.367679 17 H 0.000480 -0.000023 -0.000017 -0.049674 0.005868 -0.050667 18 C -0.000028 0.000166 0.000524 -0.038062 0.365539 -0.027211 19 H 0.000001 0.000000 -0.000024 0.002298 -0.033789 -0.005441 20 H -0.000002 -0.000004 0.000126 0.001723 -0.038217 0.004058 21 C -0.000030 0.000571 0.000174 0.364350 -0.038310 -0.029042 22 H -0.000002 0.000127 -0.000003 -0.038250 0.001802 0.000765 23 H 0.000001 -0.000025 0.000000 -0.033543 0.002195 0.002219 13 14 15 16 17 18 1 C 0.000335 -0.000102 -0.000095 0.000022 0.000020 -0.000040 2 C -0.014321 -0.013597 0.001203 0.000182 0.000938 -0.010768 3 C -0.029654 0.001267 -0.013079 0.000959 0.000173 -0.019652 4 H 0.000238 0.000001 0.000001 -0.000003 -0.000002 0.000003 5 H 0.000410 0.000246 -0.000060 0.000011 -0.000104 0.000371 6 H 0.001132 -0.000061 0.000288 -0.000104 0.000011 -0.001463 7 H -0.000616 -0.000001 -0.000001 0.000466 0.000480 -0.000028 8 O 0.002328 0.000935 -0.000013 -0.000017 -0.000023 0.000166 9 O 0.002050 -0.000014 0.000883 -0.000044 -0.000017 0.000524 10 C 0.504931 0.361493 0.000235 0.005877 -0.049674 -0.038062 11 C -0.042943 0.000247 0.361576 -0.049727 0.005868 0.365539 12 C 0.564905 0.007199 -0.038645 0.367679 -0.050667 -0.027211 13 C 4.888705 -0.038638 0.007182 -0.050821 0.367753 -0.029180 14 H -0.038638 0.610243 -0.000008 -0.000139 -0.007263 0.005363 15 H 0.007182 -0.000008 0.610175 -0.007275 -0.000140 -0.049384 16 H -0.050821 -0.000139 -0.007275 0.613421 -0.007508 0.005090 17 H 0.367753 -0.007263 -0.000140 -0.007508 0.613151 -0.000143 18 C -0.029180 0.005363 -0.049384 0.005090 -0.000143 5.074712 19 H 0.002167 -0.000112 -0.001176 0.000009 0.000000 0.366578 20 H 0.000772 -0.000165 -0.001091 -0.000179 0.000016 0.358843 21 C -0.027166 -0.049238 0.005357 -0.000149 0.005076 0.335688 22 H 0.004107 -0.001107 -0.000164 0.000016 -0.000179 -0.029510 23 H -0.005499 -0.001198 -0.000114 -0.000001 0.000010 -0.035485 19 20 21 22 23 1 C 0.000002 -0.000009 -0.000043 -0.000009 0.000002 2 C 0.000324 0.001108 -0.020829 -0.005955 0.002550 3 C 0.002487 -0.006042 -0.010848 0.001099 0.000315 4 H 0.000000 0.000000 0.000004 0.000000 0.000000 5 H 0.000019 -0.000571 -0.001437 0.007370 -0.000289 6 H -0.000287 0.007313 0.000411 -0.000555 0.000018 7 H 0.000001 -0.000002 -0.000030 -0.000002 0.000001 8 O 0.000000 -0.000004 0.000571 0.000127 -0.000025 9 O -0.000024 0.000126 0.000174 -0.000003 0.000000 10 C 0.002298 0.001723 0.364350 -0.038250 -0.033543 11 C -0.033789 -0.038217 -0.038310 0.001802 0.002195 12 C -0.005441 0.004058 -0.029042 0.000765 0.002219 13 C 0.002167 0.000772 -0.027166 0.004107 -0.005499 14 H -0.000112 -0.000165 -0.049238 -0.001107 -0.001198 15 H -0.001176 -0.001091 0.005357 -0.000164 -0.000114 16 H 0.000009 -0.000179 -0.000149 0.000016 -0.000001 17 H 0.000000 0.000016 0.005076 -0.000179 0.000010 18 C 0.366578 0.358843 0.335688 -0.029510 -0.035485 19 H 0.604135 -0.042628 -0.035664 0.004728 -0.010338 20 H -0.042628 0.622388 -0.029400 -0.011179 0.004750 21 C -0.035664 -0.029400 5.076731 0.358777 0.366437 22 H 0.004728 -0.011179 0.358777 0.622218 -0.042393 23 H -0.010338 0.004750 0.366437 -0.042393 0.603620 Mulliken charges: 1 1 C 0.206662 2 C 0.084024 3 C 0.085320 4 H 0.143535 5 H 0.157098 6 H 0.157275 7 H 0.144455 8 O -0.477247 9 O -0.476450 10 C -0.154618 11 C -0.154621 12 C -0.107514 13 C -0.108175 14 H 0.124650 15 H 0.124348 16 H 0.122236 17 H 0.122224 18 C -0.271953 19 H 0.146711 20 H 0.128392 21 C -0.271419 22 H 0.128298 23 H 0.146767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.494652 2 C 0.241122 3 C 0.242595 8 O -0.477247 9 O -0.476450 10 C -0.029968 11 C -0.030273 12 C 0.014723 13 C 0.014049 18 C 0.003150 21 C 0.003646 APT charges: 1 1 C -0.599637 2 C -0.384618 3 C -0.385721 4 H 0.644565 5 H 0.479170 6 H 0.480080 7 H 0.349979 8 O -0.287934 9 O -0.284984 10 C -0.558636 11 C -0.558897 12 C -0.461382 13 C -0.462652 14 H 0.479945 15 H 0.481229 16 H 0.497702 17 H 0.496988 18 C -0.930792 19 H 0.571591 20 H 0.396422 21 C -0.930031 22 H 0.397254 23 H 0.570361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.394906 2 C 0.094552 3 C 0.094359 8 O -0.287934 9 O -0.284984 10 C -0.078691 11 C -0.077669 12 C 0.036320 13 C 0.034336 18 C 0.037221 21 C 0.037584 Electronic spatial extent (au): = 1475.1367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3314 Y= -0.0004 Z= -0.6638 Tot= 0.7420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6240 YY= -66.7011 ZZ= -61.9278 XY= 0.0121 XZ= 3.1650 YZ= 0.0174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2064 YY= -2.2835 ZZ= 2.4899 XY= 0.0121 XZ= 3.1650 YZ= 0.0174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3307 YYY= 0.0086 ZZZ= -2.9707 XYY= -4.5431 XXY= 0.0608 XXZ= 2.0044 XZZ= 10.5006 YZZ= 0.0544 YYZ= -1.5969 XYZ= 0.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.4842 YYYY= -453.0143 ZZZZ= -381.1945 XXXY= 0.2290 XXXZ= 17.5535 YYYX= -0.1151 YYYZ= 0.0268 ZZZX= 5.2939 ZZZY= -0.0302 XXYY= -277.1269 XXZZ= -254.2705 YYZZ= -135.1240 XXYZ= -0.0010 YYXZ= 0.6108 ZZXY= -0.0092 N-N= 6.497627618987D+02 E-N=-2.464423140257D+03 KE= 4.957254947267D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170112 29.026104 2 O -19.169615 29.026115 3 O -10.286083 15.888271 4 O -10.244522 15.883623 5 O -10.244064 15.893054 6 O -10.190567 15.889488 7 O -10.190417 15.888441 8 O -10.185257 15.882879 9 O -10.185067 15.888968 10 O -10.170710 15.876361 11 O -10.170071 15.886241 12 O -1.102200 2.296902 13 O -1.008648 2.782713 14 O -0.831796 1.383011 15 O -0.762021 1.707037 16 O -0.736766 1.477802 17 O -0.727700 1.489992 18 O -0.639486 1.853328 19 O -0.611397 1.796480 20 O -0.602621 1.409161 21 O -0.588043 1.418078 22 O -0.528457 1.315802 23 O -0.501020 1.198973 24 O -0.494003 1.076950 25 O -0.474226 1.367538 26 O -0.457296 1.108296 27 O -0.446485 1.539403 28 O -0.430107 1.484113 29 O -0.406160 1.382871 30 O -0.393123 1.215657 31 O -0.392734 1.334634 32 O -0.384726 1.552258 33 O -0.365698 1.684726 34 O -0.349924 2.030025 35 O -0.343835 1.471442 36 O -0.336639 1.989019 37 O -0.320484 1.433717 38 O -0.317624 1.403359 39 O -0.279516 1.489909 40 O -0.202489 1.433097 41 O -0.188632 1.706911 42 V 0.003621 1.583253 43 V 0.009425 1.604151 44 V 0.081268 0.915685 45 V 0.109515 1.195140 46 V 0.111183 1.779206 47 V 0.117944 0.946561 48 V 0.130320 1.015202 49 V 0.137509 1.786376 50 V 0.141195 1.202977 51 V 0.152910 1.366169 52 V 0.169056 1.286715 53 V 0.170349 1.253659 54 V 0.178805 1.370120 55 V 0.182785 1.643673 56 V 0.198405 1.220999 57 V 0.200370 1.217906 58 V 0.207727 2.422426 59 V 0.236639 1.342831 60 V 0.244980 1.447467 61 V 0.248179 1.262851 62 V 0.296690 1.501169 63 V 0.310432 1.642229 64 V 0.322116 1.629615 65 V 0.357088 2.520922 66 V 0.427313 1.916157 67 V 0.461247 2.003365 68 V 0.478317 1.844312 69 V 0.490953 1.777000 70 V 0.505976 1.810917 71 V 0.523576 2.442484 72 V 0.534718 1.809266 73 V 0.539258 2.642947 74 V 0.565249 2.076306 75 V 0.577052 1.890775 76 V 0.579872 2.343429 77 V 0.582763 2.156438 78 V 0.603825 1.948173 79 V 0.612114 1.952604 80 V 0.644561 2.591034 81 V 0.649838 2.616899 82 V 0.679410 2.418638 83 V 0.705578 2.287892 84 V 0.727369 2.406200 85 V 0.735504 2.441909 86 V 0.758379 2.568863 87 V 0.785465 2.295270 88 V 0.802711 2.611600 89 V 0.808071 2.376216 90 V 0.832426 2.432865 91 V 0.842631 2.665039 92 V 0.843246 2.694961 93 V 0.849964 2.580927 94 V 0.852259 2.531990 95 V 0.862035 2.806757 96 V 0.871358 2.509206 97 V 0.883275 2.700418 98 V 0.887014 2.695335 99 V 0.887599 2.396418 100 V 0.898270 2.661198 101 V 0.926830 2.656337 102 V 0.948555 2.570014 103 V 0.958686 2.569355 104 V 0.965067 2.759720 105 V 1.005917 2.551353 106 V 1.026367 2.509141 107 V 1.036597 2.533799 108 V 1.060277 3.102630 109 V 1.118000 2.680451 110 V 1.120015 2.581287 111 V 1.152561 2.697115 112 V 1.154438 2.431068 113 V 1.205979 2.882819 114 V 1.214528 2.498857 115 V 1.238571 2.358397 116 V 1.244674 2.418879 117 V 1.294760 2.443797 118 V 1.362936 3.117997 119 V 1.420287 2.561170 120 V 1.445314 2.649520 121 V 1.459225 2.669039 122 V 1.466610 2.628780 123 V 1.483130 2.597979 124 V 1.537670 2.774663 125 V 1.539866 2.782058 126 V 1.605816 2.803663 127 V 1.615545 2.785522 128 V 1.690735 2.931540 129 V 1.698998 2.850557 130 V 1.736203 2.947761 131 V 1.762692 2.889527 132 V 1.764900 3.113681 133 V 1.772978 3.015737 134 V 1.854424 3.097139 135 V 1.865520 3.195221 136 V 1.869525 3.297199 137 V 1.910911 3.214657 138 V 1.944832 3.306152 139 V 1.965944 3.380592 140 V 1.983765 3.897702 141 V 1.984736 3.485799 142 V 1.997088 3.582610 143 V 2.007385 3.592026 144 V 2.024008 3.607296 145 V 2.055562 3.504224 146 V 2.080661 3.436054 147 V 2.123154 3.499899 148 V 2.129800 3.489704 149 V 2.172271 3.689889 150 V 2.180876 3.634396 151 V 2.256226 3.663795 152 V 2.257336 3.541961 153 V 2.283780 3.559960 154 V 2.289132 3.607087 155 V 2.294447 3.648844 156 V 2.328097 3.677352 157 V 2.363065 3.700063 158 V 2.399099 3.791855 159 V 2.427706 3.796365 160 V 2.455479 3.790735 161 V 2.461826 3.842717 162 V 2.482994 3.895291 163 V 2.515125 4.001741 164 V 2.549673 3.981461 165 V 2.575637 4.366435 166 V 2.607422 4.304306 167 V 2.625945 4.323492 168 V 2.668504 4.204310 169 V 2.679458 4.362741 170 V 2.688963 4.251648 171 V 2.736129 4.288773 172 V 2.781200 4.470422 173 V 2.782210 4.416749 174 V 2.844274 4.414241 175 V 2.892818 4.667164 176 V 2.927338 4.720290 177 V 3.088177 4.781535 178 V 3.108067 4.991036 179 V 4.012192 10.872820 180 V 4.119279 10.778018 181 V 4.127358 10.129740 182 V 4.254346 10.401130 183 V 4.278313 10.242649 184 V 4.368850 10.479985 185 V 4.376437 10.218839 186 V 4.454307 10.392073 187 V 4.521692 10.548443 188 V 4.623243 10.648557 189 V 4.879825 11.560658 Total kinetic energy from orbitals= 4.957254947267D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 173.371 -0.193 171.187 -25.551 -0.320 165.601 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 -0.000028374 -0.000046301 0.000028930 2 6 -0.015606516 -0.005751133 0.010077525 3 6 -0.015582434 0.005701188 0.010012812 4 1 -0.000010883 0.000017927 -0.000003772 5 1 0.000042601 -0.000058739 0.000008900 6 1 -0.000005816 -0.000000595 -0.000000764 7 1 0.000005014 0.000008698 -0.000004306 8 8 0.000054852 0.000036718 -0.000036372 9 8 0.000067660 0.000064899 -0.000012942 10 6 0.015563031 0.005675925 -0.010087659 11 6 0.015621660 -0.005669986 -0.009909407 12 6 -0.000023295 0.000072930 -0.000060680 13 6 -0.000046519 -0.000066895 -0.000035715 14 1 0.000008990 0.000003237 -0.000009987 15 1 -0.000000527 -0.000003035 -0.000018060 16 1 0.000008679 -0.000011958 0.000014838 17 1 0.000005590 0.000013719 0.000005362 18 6 -0.000046026 -0.000051897 -0.000010601 19 1 0.000003242 0.000013110 0.000011186 20 1 0.000005795 -0.000001679 0.000012386 21 6 0.000000429 0.000055808 0.000024378 22 1 -0.000036543 0.000009378 -0.000005106 23 1 -0.000000608 -0.000011319 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.015621660 RMS 0.004669338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018976761 RMS 0.002162058 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04371 -0.00043 0.00087 0.00144 0.00367 Eigenvalues --- 0.01397 0.01423 0.01577 0.01590 0.02192 Eigenvalues --- 0.02377 0.02483 0.02544 0.02879 0.03168 Eigenvalues --- 0.03645 0.04066 0.04276 0.04601 0.04681 Eigenvalues --- 0.04806 0.05320 0.05643 0.05945 0.07110 Eigenvalues --- 0.07300 0.08342 0.08418 0.08522 0.08927 Eigenvalues --- 0.09935 0.10319 0.10534 0.11578 0.11764 Eigenvalues --- 0.11812 0.13126 0.14895 0.18432 0.18444 Eigenvalues --- 0.24482 0.25035 0.26775 0.27370 0.28766 Eigenvalues --- 0.32108 0.32261 0.32366 0.32701 0.33110 Eigenvalues --- 0.33282 0.33537 0.34746 0.35192 0.35361 Eigenvalues --- 0.35442 0.35636 0.36123 0.36182 0.37143 Eigenvalues --- 0.38718 0.41324 0.44229 Eigenvectors required to have negative eigenvalues: R8 R11 R5 D10 D8 1 -0.59992 -0.59642 0.13480 -0.13387 0.13352 D17 D29 D45 D60 D44 1 -0.12113 0.12066 -0.10895 0.10859 -0.10551 RFO step: Lambda0=9.992641321D-03 Lambda=-3.69005378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02771130 RMS(Int)= 0.00353344 Iteration 2 RMS(Cart)= 0.00559401 RMS(Int)= 0.00057157 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00057154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07527 -0.00001 0.00000 0.00074 0.00074 2.07601 R2 2.07368 0.00000 0.00000 -0.00014 -0.00014 2.07354 R3 2.68580 0.00003 0.00000 0.00724 0.00700 2.69280 R4 2.68688 0.00003 0.00000 -0.00355 -0.00392 2.68297 R5 2.68857 0.00134 0.00000 -0.02948 -0.02950 2.65907 R6 2.05077 0.00002 0.00000 -0.00574 -0.00574 2.04502 R7 2.62937 0.00001 0.00000 -0.01373 -0.01346 2.61592 R8 4.12515 -0.01898 0.00000 0.24414 0.24360 4.36875 R9 2.05035 0.00000 0.00000 -0.00058 -0.00058 2.04977 R10 2.62688 0.00004 0.00000 0.01100 0.01096 2.63784 R11 4.15740 -0.01896 0.00000 -0.09800 -0.09771 4.05969 R12 2.67200 -0.00033 0.00000 -0.03019 -0.02988 2.64212 R13 2.05801 0.00000 0.00000 -0.00127 -0.00127 2.05674 R14 2.87179 -0.00022 0.00000 -0.00795 -0.00775 2.86403 R15 2.67056 -0.00037 0.00000 -0.01413 -0.01420 2.65636 R16 2.05784 0.00000 0.00000 0.00072 0.00072 2.05856 R17 2.87095 -0.00022 0.00000 0.00097 0.00092 2.87187 R18 2.61782 -0.00061 0.00000 0.01619 0.01643 2.63426 R19 2.05539 0.00001 0.00000 -0.00078 -0.00078 2.05461 R20 2.05529 0.00000 0.00000 0.00073 0.00073 2.05602 R21 2.07574 0.00000 0.00000 -0.00094 -0.00094 2.07480 R22 2.07507 -0.00001 0.00000 0.00037 0.00037 2.07544 R23 2.94423 -0.00067 0.00000 -0.00004 0.00015 2.94438 R24 2.07500 0.00000 0.00000 -0.00008 -0.00008 2.07492 R25 2.07551 0.00000 0.00000 0.00155 0.00155 2.07706 A1 1.92430 0.00000 0.00000 -0.00053 -0.00055 1.92375 A2 1.91017 -0.00012 0.00000 -0.00052 -0.00041 1.90975 A3 1.91017 -0.00016 0.00000 0.00364 0.00369 1.91386 A4 1.92214 0.00009 0.00000 -0.00703 -0.00696 1.91518 A5 1.92094 0.00008 0.00000 0.00414 0.00426 1.92520 A6 1.87544 0.00010 0.00000 0.00035 -0.00001 1.87543 A7 2.14331 -0.00005 0.00000 0.04783 0.04492 2.18824 A8 1.88802 -0.00025 0.00000 0.01662 0.01548 1.90350 A9 1.87187 0.00090 0.00000 -0.03735 -0.03754 1.83433 A10 1.98631 0.00014 0.00000 0.01987 0.01680 2.00311 A11 1.65680 -0.00037 0.00000 -0.05638 -0.05450 1.60230 A12 1.88551 -0.00034 0.00000 -0.01704 -0.01676 1.86876 A13 2.14802 -0.00008 0.00000 0.00501 0.00511 2.15313 A14 1.88937 -0.00021 0.00000 -0.00300 -0.00242 1.88695 A15 1.86405 0.00093 0.00000 0.03827 0.03800 1.90205 A16 1.98792 0.00015 0.00000 0.00162 0.00117 1.98909 A17 1.65267 -0.00038 0.00000 -0.02288 -0.02313 1.62954 A18 1.88769 -0.00037 0.00000 -0.02187 -0.02194 1.86575 A19 1.87419 0.00017 0.00000 -0.00516 -0.00467 1.86952 A20 1.87447 0.00014 0.00000 -0.00275 -0.00302 1.87145 A21 1.75970 -0.00037 0.00000 -0.04553 -0.04504 1.71466 A22 1.76425 0.00057 0.00000 -0.00237 -0.00201 1.76225 A23 1.68971 -0.00032 0.00000 -0.04898 -0.04847 1.64123 A24 2.06120 -0.00024 0.00000 0.01543 0.01391 2.07512 A25 2.06532 0.00055 0.00000 0.02611 0.02365 2.08898 A26 2.01426 -0.00024 0.00000 0.01241 0.01097 2.02523 A27 1.75296 -0.00037 0.00000 0.01717 0.01761 1.77057 A28 1.76632 0.00058 0.00000 -0.02287 -0.02323 1.74309 A29 1.68442 -0.00033 0.00000 0.00669 0.00678 1.69120 A30 2.06255 -0.00022 0.00000 -0.00101 -0.00067 2.06189 A31 2.06811 0.00056 0.00000 0.00402 0.00324 2.07135 A32 2.01565 -0.00026 0.00000 -0.00376 -0.00350 2.01215 A33 2.05755 -0.00036 0.00000 -0.00237 -0.00250 2.05506 A34 2.09899 0.00020 0.00000 0.00076 0.00059 2.09958 A35 2.10669 0.00008 0.00000 -0.00456 -0.00469 2.10200 A36 2.05626 -0.00033 0.00000 0.01127 0.01165 2.06791 A37 2.09960 0.00019 0.00000 -0.00349 -0.00369 2.09591 A38 2.10701 0.00007 0.00000 -0.00815 -0.00833 2.09869 A39 1.89261 0.00007 0.00000 -0.00427 -0.00433 1.88828 A40 1.92014 0.00011 0.00000 0.00130 0.00143 1.92157 A41 1.95837 -0.00031 0.00000 0.00287 0.00275 1.96112 A42 1.84403 -0.00005 0.00000 0.00033 0.00031 1.84434 A43 1.90720 0.00040 0.00000 0.00041 0.00041 1.90761 A44 1.93739 -0.00020 0.00000 -0.00090 -0.00084 1.93655 A45 1.95804 -0.00034 0.00000 0.00447 0.00460 1.96264 A46 1.91997 0.00014 0.00000 0.00238 0.00222 1.92220 A47 1.89206 0.00009 0.00000 -0.00092 -0.00085 1.89121 A48 1.93715 -0.00019 0.00000 0.00129 0.00131 1.93846 A49 1.90763 0.00039 0.00000 -0.00315 -0.00327 1.90436 A50 1.84496 -0.00006 0.00000 -0.00475 -0.00473 1.84023 D1 -2.27209 -0.00007 0.00000 0.02906 0.02907 -2.24302 D2 1.89296 -0.00005 0.00000 0.03452 0.03442 1.92738 D3 -0.19942 -0.00026 0.00000 0.03333 0.03326 -0.16616 D4 2.26936 0.00008 0.00000 -0.01638 -0.01648 2.25288 D5 -1.89645 0.00004 0.00000 -0.01207 -0.01204 -1.90849 D6 0.19669 0.00025 0.00000 -0.01798 -0.01802 0.17866 D7 0.00534 0.00001 0.00000 -0.07883 -0.08006 -0.07472 D8 -2.37484 0.00014 0.00000 -0.08348 -0.08483 -2.45967 D9 1.87934 0.00019 0.00000 -0.07628 -0.07771 1.80163 D10 2.37570 -0.00013 0.00000 0.02906 0.02958 2.40528 D11 -0.00447 0.00000 0.00000 0.02440 0.02480 0.02033 D12 -2.03348 0.00005 0.00000 0.03161 0.03192 -2.00156 D13 -1.87764 -0.00018 0.00000 -0.00182 -0.00159 -1.87923 D14 2.02537 -0.00005 0.00000 -0.00647 -0.00637 2.01900 D15 -0.00364 0.00000 0.00000 0.00073 0.00076 -0.00288 D16 0.12644 0.00014 0.00000 -0.03526 -0.03560 0.09084 D17 2.57307 -0.00006 0.00000 0.07566 0.07497 2.64803 D18 -1.89453 -0.00060 0.00000 0.00884 0.00912 -1.88541 D19 -0.98008 -0.00018 0.00000 0.00202 0.00160 -0.97849 D20 -3.10487 0.00001 0.00000 0.00211 0.00238 -3.10249 D21 1.12531 0.00022 0.00000 0.00358 0.00444 1.12975 D22 3.09362 -0.00026 0.00000 -0.01257 -0.01383 3.07979 D23 0.96884 -0.00007 0.00000 -0.01249 -0.01305 0.95579 D24 -1.08417 0.00014 0.00000 -0.01101 -0.01098 -1.09516 D25 1.05141 -0.00017 0.00000 -0.00656 -0.00714 1.04427 D26 -1.07338 0.00002 0.00000 -0.00647 -0.00636 -1.07974 D27 -3.12639 0.00022 0.00000 -0.00500 -0.00430 -3.13068 D28 -0.11927 -0.00014 0.00000 -0.00424 -0.00431 -0.12359 D29 -2.57624 0.00007 0.00000 -0.01031 -0.01069 -2.58693 D30 1.89434 0.00065 0.00000 0.02775 0.02751 1.92185 D31 0.98570 0.00018 0.00000 0.00554 0.00542 0.99112 D32 3.11031 0.00000 0.00000 0.00266 0.00271 3.11302 D33 -1.11942 -0.00023 0.00000 -0.00470 -0.00443 -1.12385 D34 -3.08727 0.00022 0.00000 0.01352 0.01304 -3.07423 D35 -0.96266 0.00005 0.00000 0.01064 0.01033 -0.95233 D36 1.09079 -0.00018 0.00000 0.00329 0.00319 1.09398 D37 -1.04442 0.00013 0.00000 0.00022 0.00009 -1.04433 D38 1.08018 -0.00004 0.00000 -0.00266 -0.00262 1.07756 D39 3.13364 -0.00028 0.00000 -0.01001 -0.00976 3.12388 D40 1.12115 -0.00070 0.00000 -0.00954 -0.00976 1.11140 D41 -1.80680 -0.00036 0.00000 -0.00667 -0.00684 -1.81365 D42 3.02187 -0.00035 0.00000 -0.03511 -0.03544 2.98643 D43 0.09391 0.00000 0.00000 -0.03224 -0.03252 0.06139 D44 -0.69233 -0.00029 0.00000 0.06724 0.06772 -0.62460 D45 2.66290 0.00006 0.00000 0.07011 0.07064 2.73354 D46 -1.19518 0.00076 0.00000 0.00568 0.00588 -1.18930 D47 0.97023 0.00038 0.00000 0.01231 0.01256 0.98279 D48 2.97981 0.00043 0.00000 0.00741 0.00764 2.98745 D49 0.65866 0.00030 0.00000 -0.06948 -0.07002 0.58864 D50 2.82408 -0.00009 0.00000 -0.06285 -0.06334 2.76074 D51 -1.44953 -0.00004 0.00000 -0.06775 -0.06827 -1.51779 D52 -3.04052 0.00035 0.00000 0.03099 0.03107 -3.00945 D53 -0.87511 -0.00004 0.00000 0.03762 0.03775 -0.83735 D54 1.13447 0.00001 0.00000 0.03272 0.03283 1.16730 D55 -1.11784 0.00071 0.00000 -0.02345 -0.02382 -1.14166 D56 1.81199 0.00037 0.00000 -0.05631 -0.05648 1.75551 D57 -3.01730 0.00033 0.00000 -0.00652 -0.00683 -3.02413 D58 -0.08747 -0.00001 0.00000 -0.03939 -0.03949 -0.12696 D59 0.68624 0.00028 0.00000 -0.00394 -0.00396 0.68228 D60 -2.66711 -0.00006 0.00000 -0.03680 -0.03662 -2.70374 D61 -2.97807 -0.00043 0.00000 0.02251 0.02276 -2.95531 D62 -0.96921 -0.00039 0.00000 0.02122 0.02148 -0.94773 D63 1.19688 -0.00078 0.00000 0.02306 0.02343 1.22031 D64 1.46154 0.00004 0.00000 -0.00264 -0.00291 1.45863 D65 -2.81278 0.00008 0.00000 -0.00393 -0.00418 -2.81697 D66 -0.64670 -0.00030 0.00000 -0.00209 -0.00223 -0.64893 D67 -1.13280 -0.00002 0.00000 -0.00091 -0.00093 -1.13374 D68 0.87606 0.00003 0.00000 -0.00219 -0.00221 0.87385 D69 3.04214 -0.00036 0.00000 -0.00035 -0.00025 3.04189 D70 0.00182 0.00001 0.00000 -0.03154 -0.03128 -0.02946 D71 2.92883 -0.00033 0.00000 -0.03381 -0.03360 2.89523 D72 -2.92703 0.00033 0.00000 0.00080 0.00076 -2.92627 D73 -0.00002 0.00000 0.00000 -0.00147 -0.00156 -0.00159 D74 -0.00711 0.00000 0.00000 0.03750 0.03728 0.03017 D75 -2.16293 0.00020 0.00000 0.03016 0.03000 -2.13293 D76 2.09207 0.00016 0.00000 0.03710 0.03695 2.12902 D77 -2.10691 -0.00015 0.00000 0.04074 0.04068 -2.06623 D78 2.02046 0.00005 0.00000 0.03341 0.03340 2.05386 D79 -0.00773 0.00000 0.00000 0.04034 0.04035 0.03263 D80 2.14935 -0.00022 0.00000 0.04062 0.04054 2.18988 D81 -0.00647 -0.00002 0.00000 0.03329 0.03326 0.02679 D82 -2.03466 -0.00006 0.00000 0.04022 0.04021 -1.99445 Item Value Threshold Converged? Maximum Force 0.018977 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.127120 0.001800 NO RMS Displacement 0.029868 0.001200 NO Predicted change in Energy= 2.317224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473886 0.030012 0.368327 2 6 0 0.751045 -0.692067 -0.903768 3 6 0 0.705767 0.714012 -0.874234 4 1 0 3.540833 0.052720 0.107589 5 1 0 0.474751 -1.310222 -1.747960 6 1 0 0.446716 1.320747 -1.735232 7 1 0 2.350244 0.005397 1.458329 8 8 0 1.869093 -1.123061 -0.210621 9 8 0 1.824992 1.169698 -0.175534 10 6 0 -1.099838 -1.379598 0.298795 11 6 0 -1.022138 1.334138 0.241543 12 6 0 -0.804351 0.691932 1.472837 13 6 0 -0.827457 -0.701748 1.490911 14 1 0 -0.976670 -2.460562 0.268489 15 1 0 -0.895472 2.415155 0.196486 16 1 0 -0.404801 1.247160 2.317940 17 1 0 -0.443740 -1.245102 2.351882 18 6 0 -2.065137 0.762742 -0.704626 19 1 0 -3.048737 1.145344 -0.401951 20 1 0 -1.899638 1.141699 -1.722079 21 6 0 -2.091037 -0.795046 -0.687516 22 1 0 -1.911736 -1.203784 -1.690706 23 1 0 -3.098352 -1.135182 -0.408746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260046 0.000000 3 C 2.266729 1.407117 0.000000 4 H 1.098580 3.059489 3.072277 0.000000 5 H 3.204909 1.082180 2.216819 3.834258 0.000000 6 H 3.193803 2.198947 1.084690 3.818042 2.631150 7 H 1.097268 2.936562 2.940628 1.801178 3.940637 8 O 1.424968 1.384283 2.273443 2.068438 2.083898 9 O 1.419765 2.269329 1.395885 2.066860 3.231977 10 C 3.842309 2.311844 3.003233 4.860445 2.583282 11 C 3.733498 2.925991 2.148295 4.741380 3.632002 12 C 3.522061 3.159582 2.791001 4.599252 4.002281 13 C 3.562939 2.868144 3.154214 4.643788 3.543484 14 H 4.256672 2.736194 3.770190 5.172070 2.737877 15 H 4.131708 3.684617 2.569883 5.026908 4.420047 16 H 3.683650 3.933952 3.421635 4.677645 4.883171 17 H 3.751392 3.511782 3.945544 4.753737 4.201972 18 C 4.721318 3.176004 2.776518 5.708829 3.440458 19 H 5.686533 4.250440 3.808596 6.698947 4.500724 20 H 4.973264 3.325424 2.773066 5.842285 3.413255 21 C 4.757525 2.852157 3.183431 5.750553 2.823688 22 H 4.999555 2.823389 3.346026 5.877345 2.389545 23 H 5.745551 3.906310 4.255294 6.764355 3.819843 6 7 8 9 10 6 H 0.000000 7 H 3.943653 0.000000 8 O 3.212443 2.071308 0.000000 9 O 2.086892 2.073884 2.293451 0.000000 10 C 3.717655 3.894329 3.023221 3.908775 0.000000 11 C 2.462793 3.823491 3.821191 2.882211 2.715453 12 C 3.500326 3.228468 3.643560 3.139877 2.399359 13 C 4.015222 3.255595 3.216224 3.648949 1.398147 14 H 4.509903 4.308715 3.180695 4.607087 1.088380 15 H 2.594366 4.234838 4.508606 3.015043 3.801629 16 H 4.142306 3.141843 4.145137 3.345951 3.385245 17 H 4.907239 3.188813 3.454057 4.167281 2.159565 18 C 2.771809 4.974689 4.390723 3.946980 2.555049 19 H 3.745210 5.823154 5.419162 4.879046 3.265668 20 H 2.353213 5.428414 4.649406 4.033045 3.328746 21 C 3.466191 4.997033 4.002206 4.411080 1.515581 22 H 3.455074 5.435348 4.061014 4.678920 2.155969 23 H 4.512058 5.871464 4.971409 5.441156 2.134107 11 12 13 14 15 11 C 0.000000 12 C 1.405683 0.000000 13 C 2.396592 1.393988 0.000000 14 H 3.795069 3.379107 2.147093 0.000000 15 H 1.089344 2.146362 3.375684 4.876925 0.000000 16 H 2.167971 1.087252 2.158901 4.274867 2.470939 17 H 3.382389 2.157512 1.088000 2.470200 4.271683 18 C 1.519728 2.517129 2.914955 3.538559 2.215985 19 H 2.134673 2.959338 3.453803 4.212542 2.570428 20 H 2.159363 3.407261 3.856316 4.217880 2.512157 21 C 2.557171 2.921265 2.520096 2.220293 3.537828 22 H 3.311498 3.850720 3.398587 2.508442 4.206068 23 H 3.291061 3.484414 2.992244 2.591682 4.221834 16 17 18 19 20 16 H 0.000000 17 H 2.492797 0.000000 18 C 3.482424 4.000325 0.000000 19 H 3.794545 4.481499 1.097937 0.000000 20 H 4.308992 4.941013 1.098275 1.750194 0.000000 21 C 4.005842 3.486270 1.558097 2.182625 2.204072 22 H 4.934291 4.301074 2.205246 2.910681 2.345724 23 H 4.512825 3.831464 2.181099 2.281075 2.888935 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.099131 1.748196 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476586 -0.035124 0.363660 2 6 0 0.737379 -0.684051 -0.925472 3 6 0 0.722405 0.721294 -0.856480 4 1 0 3.543524 -0.028043 0.101992 5 1 0 0.447033 -1.272205 -1.786220 6 1 0 0.475645 1.357367 -1.699732 7 1 0 2.353491 -0.087640 1.452736 8 8 0 1.846558 -1.158242 -0.246424 9 8 0 1.851850 1.133048 -0.147036 10 6 0 -1.126715 -1.365111 0.260248 11 6 0 -0.990679 1.346868 0.278938 12 6 0 -0.785581 0.665847 1.491411 13 6 0 -0.838662 -0.726973 1.470463 14 1 0 -1.026871 -2.447196 0.199471 15 1 0 -0.840818 2.425751 0.263993 16 1 0 -0.373360 1.188439 2.351115 17 1 0 -0.465901 -1.302382 2.315269 18 6 0 -2.046644 0.824778 -0.681236 19 1 0 -3.021490 1.219788 -0.366421 20 1 0 -1.874006 1.228480 -1.687929 21 6 0 -2.106051 -0.731960 -0.707744 22 1 0 -1.936553 -1.116158 -1.722273 23 1 0 -3.120186 -1.058057 -0.437038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9329553 1.0056951 0.9401165 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6949316160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.015347 -0.000248 0.008861 Ang= -2.03 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491924171 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0095 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 0.000080260 -0.000161766 -0.000038455 2 6 -0.009963027 -0.004731293 0.006312750 3 6 -0.009910832 0.005068418 0.006417609 4 1 -0.000033242 0.000010211 -0.000070345 5 1 -0.000071909 -0.000098821 -0.000171949 6 1 0.000323759 -0.000116247 -0.000214501 7 1 0.000056105 0.000032847 0.000008385 8 8 0.000345366 -0.000200505 0.000454019 9 8 0.000008709 -0.000012445 -0.000106532 10 6 0.010351733 0.003421737 -0.007647794 11 6 0.009885555 -0.003414944 -0.006812193 12 6 -0.000226484 -0.000131459 0.000541639 13 6 0.000433971 0.000424425 0.000963023 14 1 -0.000227431 -0.000126375 0.000114310 15 1 -0.000098096 -0.000004557 0.000066749 16 1 -0.000056656 0.000015960 0.000043088 17 1 -0.000083349 -0.000010063 0.000035741 18 6 -0.000348786 0.000013819 0.000218756 19 1 -0.000047275 -0.000039080 0.000011141 20 1 -0.000010050 0.000000259 0.000012525 21 6 -0.000429802 0.000041004 -0.000058721 22 1 0.000002458 0.000000493 -0.000014906 23 1 0.000019023 0.000018382 -0.000064339 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351733 RMS 0.003098644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012113890 RMS 0.001355077 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04314 0.00034 0.00105 0.00141 0.00369 Eigenvalues --- 0.01396 0.01423 0.01581 0.01594 0.02192 Eigenvalues --- 0.02376 0.02482 0.02543 0.02890 0.03160 Eigenvalues --- 0.03644 0.04066 0.04273 0.04596 0.04678 Eigenvalues --- 0.04801 0.05307 0.05632 0.05946 0.07108 Eigenvalues --- 0.07300 0.08340 0.08415 0.08521 0.08919 Eigenvalues --- 0.09933 0.10318 0.10533 0.11577 0.11761 Eigenvalues --- 0.11807 0.13118 0.14884 0.18429 0.18434 Eigenvalues --- 0.24476 0.25031 0.26772 0.27367 0.28764 Eigenvalues --- 0.32108 0.32261 0.32381 0.32724 0.33111 Eigenvalues --- 0.33283 0.33537 0.34753 0.35191 0.35362 Eigenvalues --- 0.35442 0.35640 0.36124 0.36183 0.37141 Eigenvalues --- 0.38720 0.41322 0.44237 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 R5 1 -0.60937 -0.58725 0.13673 -0.13635 0.13157 D29 D17 D45 D60 D44 1 0.12303 -0.11982 -0.10852 0.10840 -0.10652 RFO step: Lambda0=4.688417485D-03 Lambda=-1.54319289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.02805177 RMS(Int)= 0.00408290 Iteration 2 RMS(Cart)= 0.00651058 RMS(Int)= 0.00065951 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00065946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07601 -0.00002 0.00000 0.00206 0.00206 2.07807 R2 2.07354 0.00000 0.00000 -0.00036 -0.00036 2.07318 R3 2.69280 0.00011 0.00000 -0.00154 -0.00211 2.69069 R4 2.68297 0.00031 0.00000 0.00633 0.00592 2.68889 R5 2.65907 0.00187 0.00000 -0.04114 -0.04102 2.61804 R6 2.04502 0.00021 0.00000 -0.00210 -0.00210 2.04292 R7 2.61592 0.00045 0.00000 0.00709 0.00713 2.62305 R8 4.36875 -0.01211 0.00000 -0.00506 -0.00481 4.36394 R9 2.04977 0.00003 0.00000 -0.00616 -0.00616 2.04361 R10 2.63784 -0.00006 0.00000 -0.01126 -0.01090 2.62694 R11 4.05969 -0.01149 0.00000 0.25156 0.25103 4.31072 R12 2.64212 0.00084 0.00000 -0.02453 -0.02465 2.61747 R13 2.05674 0.00010 0.00000 0.00067 0.00067 2.05741 R14 2.86403 0.00018 0.00000 -0.00134 -0.00142 2.86261 R15 2.65636 0.00034 0.00000 -0.03765 -0.03735 2.61901 R16 2.05856 -0.00002 0.00000 -0.00105 -0.00105 2.05751 R17 2.87187 0.00008 0.00000 -0.00829 -0.00798 2.86389 R18 2.63426 -0.00048 0.00000 0.02490 0.02509 2.65935 R19 2.05461 0.00002 0.00000 0.00053 0.00053 2.05514 R20 2.05602 0.00000 0.00000 -0.00068 -0.00068 2.05534 R21 2.07480 0.00003 0.00000 0.00143 0.00143 2.07623 R22 2.07544 -0.00001 0.00000 -0.00006 -0.00006 2.07538 R23 2.94438 -0.00033 0.00000 -0.00048 -0.00019 2.94419 R24 2.07492 0.00001 0.00000 0.00068 0.00068 2.07560 R25 2.07706 -0.00004 0.00000 -0.00060 -0.00060 2.07646 A1 1.92375 0.00001 0.00000 -0.00140 -0.00142 1.92233 A2 1.90975 -0.00017 0.00000 0.00447 0.00470 1.91446 A3 1.91386 -0.00015 0.00000 0.00069 0.00095 1.91481 A4 1.91518 0.00005 0.00000 0.00122 0.00154 1.91672 A5 1.92520 -0.00003 0.00000 -0.00669 -0.00640 1.91881 A6 1.87543 0.00029 0.00000 0.00187 0.00074 1.87617 A7 2.18824 -0.00004 0.00000 0.02256 0.02249 2.21073 A8 1.90350 -0.00023 0.00000 0.00274 0.00317 1.90667 A9 1.83433 0.00063 0.00000 0.02762 0.02731 1.86164 A10 2.00311 0.00016 0.00000 0.00851 0.00677 2.00988 A11 1.60230 -0.00032 0.00000 -0.04698 -0.04706 1.55524 A12 1.86876 -0.00015 0.00000 -0.03456 -0.03452 1.83424 A13 2.15313 -0.00012 0.00000 0.05246 0.04950 2.20263 A14 1.88695 -0.00025 0.00000 0.01714 0.01561 1.90256 A15 1.90205 0.00036 0.00000 -0.02870 -0.02886 1.87319 A16 1.98909 0.00011 0.00000 0.02074 0.01672 2.00582 A17 1.62954 0.00000 0.00000 -0.06281 -0.06085 1.56869 A18 1.86575 0.00001 0.00000 -0.03082 -0.03045 1.83530 A19 1.86952 -0.00001 0.00000 -0.00237 -0.00327 1.86624 A20 1.87145 0.00017 0.00000 -0.00404 -0.00419 1.86726 A21 1.71466 -0.00018 0.00000 -0.00108 -0.00055 1.71411 A22 1.76225 0.00034 0.00000 -0.02355 -0.02396 1.73829 A23 1.64123 -0.00002 0.00000 -0.00847 -0.00830 1.63294 A24 2.07512 -0.00016 0.00000 0.00206 0.00212 2.07724 A25 2.08898 0.00025 0.00000 0.01504 0.01419 2.10317 A26 2.02523 -0.00014 0.00000 -0.00197 -0.00197 2.02327 A27 1.77057 -0.00018 0.00000 -0.04565 -0.04505 1.72552 A28 1.74309 0.00038 0.00000 -0.00824 -0.00794 1.73516 A29 1.69120 -0.00011 0.00000 -0.04607 -0.04551 1.64569 A30 2.06189 -0.00021 0.00000 0.01540 0.01367 2.07556 A31 2.07135 0.00031 0.00000 0.02865 0.02620 2.09755 A32 2.01215 -0.00014 0.00000 0.01078 0.00919 2.02134 A33 2.05506 -0.00021 0.00000 0.01036 0.01053 2.06559 A34 2.09958 0.00012 0.00000 -0.00317 -0.00331 2.09627 A35 2.10200 0.00004 0.00000 -0.01024 -0.01036 2.09164 A36 2.06791 -0.00029 0.00000 0.00143 0.00104 2.06895 A37 2.09591 0.00015 0.00000 -0.00089 -0.00096 2.09495 A38 2.09869 0.00011 0.00000 -0.00715 -0.00718 2.09151 A39 1.88828 0.00004 0.00000 -0.00343 -0.00332 1.88497 A40 1.92157 0.00005 0.00000 0.00360 0.00343 1.92500 A41 1.96112 -0.00010 0.00000 0.00584 0.00590 1.96702 A42 1.84434 -0.00001 0.00000 -0.00458 -0.00456 1.83978 A43 1.90761 0.00022 0.00000 -0.00319 -0.00334 1.90428 A44 1.93655 -0.00018 0.00000 0.00090 0.00098 1.93753 A45 1.96264 -0.00022 0.00000 0.00443 0.00408 1.96672 A46 1.92220 0.00006 0.00000 0.00131 0.00153 1.92372 A47 1.89121 0.00011 0.00000 -0.00349 -0.00351 1.88770 A48 1.93846 -0.00008 0.00000 -0.00013 0.00003 1.93849 A49 1.90436 0.00020 0.00000 -0.00051 -0.00047 1.90390 A50 1.84023 -0.00005 0.00000 -0.00216 -0.00222 1.83802 D1 -2.24302 0.00001 0.00000 0.06516 0.06533 -2.17768 D2 1.92738 0.00007 0.00000 0.06330 0.06313 1.99051 D3 -0.16616 -0.00010 0.00000 0.06955 0.06953 -0.09663 D4 2.25288 0.00004 0.00000 -0.07094 -0.07107 2.18181 D5 -1.90849 -0.00006 0.00000 -0.07655 -0.07634 -1.98483 D6 0.17866 0.00017 0.00000 -0.07776 -0.07768 0.10098 D7 -0.07472 -0.00011 0.00000 0.05206 0.05323 -0.02149 D8 -2.45967 0.00017 0.00000 -0.06670 -0.06747 -2.52714 D9 1.80163 0.00010 0.00000 -0.02430 -0.02476 1.77687 D10 2.40528 -0.00022 0.00000 0.10602 0.10758 2.51286 D11 0.02033 0.00006 0.00000 -0.01274 -0.01312 0.00721 D12 -2.00156 0.00000 0.00000 0.02967 0.02959 -1.97197 D13 -1.87923 -0.00018 0.00000 0.08137 0.08295 -1.79629 D14 2.01900 0.00010 0.00000 -0.03739 -0.03776 1.98124 D15 -0.00288 0.00004 0.00000 0.00501 0.00495 0.00207 D16 0.09084 0.00000 0.00000 -0.03475 -0.03479 0.05604 D17 2.64803 -0.00016 0.00000 0.01910 0.01944 2.66748 D18 -1.88541 -0.00054 0.00000 -0.05064 -0.05042 -1.93582 D19 -0.97849 -0.00016 0.00000 -0.01178 -0.01157 -0.99006 D20 -3.10249 -0.00003 0.00000 -0.00680 -0.00691 -3.10940 D21 1.12975 0.00006 0.00000 0.00166 0.00113 1.13088 D22 3.07979 -0.00016 0.00000 -0.02551 -0.02460 3.05520 D23 0.95579 -0.00003 0.00000 -0.02052 -0.01993 0.93586 D24 -1.09516 0.00006 0.00000 -0.01207 -0.01189 -1.10705 D25 1.04427 -0.00019 0.00000 -0.01113 -0.01120 1.03307 D26 -1.07974 -0.00006 0.00000 -0.00615 -0.00653 -1.08627 D27 -3.13068 0.00003 0.00000 0.00231 0.00151 -3.12918 D28 -0.12359 -0.00010 0.00000 0.05569 0.05608 -0.06750 D29 -2.58693 0.00025 0.00000 -0.06608 -0.06535 -2.65227 D30 1.92185 0.00020 0.00000 0.01473 0.01449 1.93634 D31 0.99112 0.00016 0.00000 -0.00366 -0.00322 0.98791 D32 3.11302 0.00000 0.00000 -0.00499 -0.00512 3.10790 D33 -1.12385 -0.00009 0.00000 -0.00753 -0.00817 -1.13202 D34 -3.07423 0.00014 0.00000 0.01508 0.01599 -3.05823 D35 -0.95233 -0.00001 0.00000 0.01374 0.01409 -0.93824 D36 1.09398 -0.00010 0.00000 0.01121 0.01105 1.10503 D37 -1.04433 0.00026 0.00000 0.00745 0.00809 -1.03624 D38 1.07756 0.00011 0.00000 0.00611 0.00619 1.08375 D39 3.12388 0.00002 0.00000 0.00358 0.00315 3.12702 D40 1.11140 -0.00030 0.00000 0.02655 0.02688 1.13828 D41 -1.81365 -0.00018 0.00000 0.06155 0.06171 -1.75193 D42 2.98643 -0.00006 0.00000 -0.00141 -0.00120 2.98523 D43 0.06139 0.00005 0.00000 0.03358 0.03363 0.09502 D44 -0.62460 -0.00022 0.00000 0.03353 0.03359 -0.59101 D45 2.73354 -0.00011 0.00000 0.06853 0.06843 2.80196 D46 -1.18930 0.00043 0.00000 -0.03185 -0.03225 -1.22155 D47 0.98279 0.00021 0.00000 -0.02782 -0.02807 0.95472 D48 2.98745 0.00024 0.00000 -0.03165 -0.03185 2.95560 D49 0.58864 0.00025 0.00000 -0.03529 -0.03524 0.55340 D50 2.76074 0.00003 0.00000 -0.03126 -0.03106 2.72967 D51 -1.51779 0.00006 0.00000 -0.03508 -0.03484 -1.55264 D52 -3.00945 0.00008 0.00000 -0.00043 -0.00058 -3.01003 D53 -0.83735 -0.00014 0.00000 0.00361 0.00360 -0.83376 D54 1.16730 -0.00010 0.00000 -0.00022 -0.00018 1.16712 D55 -1.14166 0.00044 0.00000 -0.00062 -0.00033 -1.14199 D56 1.75551 0.00024 0.00000 -0.01580 -0.01561 1.73990 D57 -3.02413 0.00018 0.00000 0.03194 0.03237 -2.99176 D58 -0.12696 -0.00002 0.00000 0.01675 0.01709 -0.10987 D59 0.68228 0.00031 0.00000 -0.07370 -0.07420 0.60807 D60 -2.70374 0.00010 0.00000 -0.08889 -0.08948 -2.79322 D61 -2.95531 -0.00029 0.00000 -0.00995 -0.01018 -2.96549 D62 -0.94773 -0.00026 0.00000 -0.01540 -0.01564 -0.96337 D63 1.22031 -0.00053 0.00000 -0.00732 -0.00746 1.21285 D64 1.45863 -0.00011 0.00000 0.06343 0.06398 1.52261 D65 -2.81697 -0.00007 0.00000 0.05798 0.05852 -2.75845 D66 -0.64893 -0.00034 0.00000 0.06606 0.06670 -0.58223 D67 -1.13374 0.00005 0.00000 -0.04053 -0.04061 -1.17435 D68 0.87385 0.00008 0.00000 -0.04598 -0.04607 0.82778 D69 3.04189 -0.00019 0.00000 -0.03790 -0.03789 3.00400 D70 -0.02946 -0.00004 0.00000 0.02379 0.02355 -0.00591 D71 2.89523 -0.00015 0.00000 -0.01046 -0.01042 2.88481 D72 -2.92627 0.00016 0.00000 0.03795 0.03777 -2.88851 D73 -0.00159 0.00005 0.00000 0.00370 0.00380 0.00221 D74 0.03017 -0.00001 0.00000 -0.01431 -0.01404 0.01613 D75 -2.13293 0.00014 0.00000 -0.01921 -0.01911 -2.15204 D76 2.12902 0.00013 0.00000 -0.01620 -0.01616 2.11286 D77 -2.06623 -0.00014 0.00000 -0.01159 -0.01139 -2.07761 D78 2.05386 0.00000 0.00000 -0.01649 -0.01646 2.03740 D79 0.03263 -0.00001 0.00000 -0.01348 -0.01351 0.01912 D80 2.18988 -0.00015 0.00000 -0.00463 -0.00441 2.18547 D81 0.02679 0.00000 0.00000 -0.00953 -0.00948 0.01730 D82 -1.99445 -0.00002 0.00000 -0.00652 -0.00653 -2.00098 Item Value Threshold Converged? Maximum Force 0.012114 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.130072 0.001800 NO RMS Displacement 0.030340 0.001200 NO Predicted change in Energy= 1.703602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485401 0.012260 0.368249 2 6 0 0.752591 -0.693991 -0.898068 3 6 0 0.741838 0.691371 -0.901229 4 1 0 3.544331 0.015100 0.071715 5 1 0 0.444993 -1.343792 -1.705439 6 1 0 0.439851 1.325893 -1.723228 7 1 0 2.399364 0.015954 1.461942 8 8 0 1.841587 -1.141369 -0.162781 9 8 0 1.832206 1.154283 -0.173745 10 6 0 -1.101394 -1.367879 0.302543 11 6 0 -1.090970 1.359202 0.281310 12 6 0 -0.823765 0.708033 1.475191 13 6 0 -0.825861 -0.699204 1.483843 14 1 0 -0.961846 -2.446855 0.261527 15 1 0 -0.954090 2.438027 0.227858 16 1 0 -0.386778 1.253684 2.308282 17 1 0 -0.392262 -1.235788 2.324692 18 6 0 -2.081644 0.770116 -0.702709 19 1 0 -3.084119 1.128151 -0.430706 20 1 0 -1.895463 1.162216 -1.711536 21 6 0 -2.078269 -0.787876 -0.699462 22 1 0 -1.873021 -1.184341 -1.702995 23 1 0 -3.084461 -1.148812 -0.445101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259420 0.000000 3 C 2.261145 1.385408 0.000000 4 H 1.099669 3.039260 3.042684 0.000000 5 H 3.209723 1.081067 2.208339 3.822402 0.000000 6 H 3.206896 2.204230 1.081433 3.818087 2.669749 7 H 1.097079 2.964039 2.964482 1.801023 3.962421 8 O 1.423850 1.388058 2.261347 2.071653 2.090752 9 O 1.422897 2.259719 1.390115 2.071077 3.242040 10 C 3.843722 2.309296 3.014478 4.852697 2.534538 11 C 3.822596 3.000875 2.281136 4.830792 3.689517 12 C 3.558089 3.175362 2.845832 4.640060 3.992009 13 C 3.565836 2.857453 3.174894 4.647893 3.493149 14 H 4.235818 2.712284 3.755397 5.138374 2.657988 15 H 4.211193 3.740321 2.683619 5.111824 4.471825 16 H 3.681613 3.920749 3.448322 4.689343 4.852698 17 H 3.696788 3.462718 3.925136 4.705039 4.117599 18 C 4.751758 3.196039 2.831548 5.728995 3.443540 19 H 5.736122 4.273052 3.879448 6.740004 4.493337 20 H 4.983961 3.334580 2.798866 5.838426 3.428971 21 C 4.754714 2.839371 3.190907 5.731764 2.772704 22 H 4.971695 2.789657 3.316416 5.825457 2.323493 23 H 5.747433 3.890374 4.270234 6.750013 3.752801 6 7 8 9 10 6 H 0.000000 7 H 3.962441 0.000000 8 O 3.238401 2.071289 0.000000 9 O 2.090215 2.071939 2.295697 0.000000 10 C 3.706156 3.938845 2.988137 3.897968 0.000000 11 C 2.522438 3.921815 3.879428 2.965471 2.727184 12 C 3.494046 3.296620 3.634190 3.157896 2.400331 13 C 3.998544 3.303635 3.165779 3.639825 1.385105 14 H 4.487498 4.336376 3.121469 4.578687 1.088736 15 H 2.643227 4.316833 4.558561 3.093982 3.809487 16 H 4.116017 3.163993 4.099760 3.330799 3.377315 17 H 4.862127 3.178737 3.344625 4.111312 2.146953 18 C 2.776381 5.033280 4.397390 3.968074 2.557820 19 H 3.758734 5.906579 5.430016 4.923104 3.270935 20 H 2.341072 5.461723 4.655178 4.032416 3.329931 21 C 3.443406 5.036567 3.972185 4.397746 1.514827 22 H 3.413365 5.450762 4.021494 4.640740 2.156682 23 H 4.492055 5.921640 4.934137 5.436128 2.130614 11 12 13 14 15 11 C 0.000000 12 C 1.385919 0.000000 13 C 2.398626 1.407265 0.000000 14 H 3.808298 3.383100 2.137015 0.000000 15 H 1.088786 2.136750 3.381739 4.885004 0.000000 16 H 2.148402 1.087535 2.164778 4.267774 2.460218 17 H 3.376030 2.164784 1.087638 2.459220 4.267233 18 C 1.515504 2.515822 2.918373 3.540141 2.217941 19 H 2.129083 2.986326 3.479146 4.214723 2.585827 20 H 2.158113 3.392646 3.849595 4.217820 2.505020 21 C 2.558636 2.922437 2.518573 2.218583 3.539795 22 H 3.319440 3.844852 3.389372 2.506697 4.206444 23 H 3.285090 3.499449 3.004039 2.586451 4.225727 16 17 18 19 20 16 H 0.000000 17 H 2.489532 0.000000 18 C 3.488907 4.005349 0.000000 19 H 3.846226 4.519571 1.098695 0.000000 20 H 4.294582 4.929622 1.098244 1.747739 0.000000 21 C 4.009442 3.491239 1.557998 2.180625 2.204670 22 H 4.923741 4.291569 2.205447 2.903980 2.346679 23 H 4.542091 3.863580 2.180433 2.277009 2.891095 21 22 23 21 C 0.000000 22 H 1.098358 0.000000 23 H 1.098816 1.746754 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.493518 -0.005090 0.352061 2 6 0 0.751795 -0.690029 -0.913734 3 6 0 0.748604 0.695341 -0.903904 4 1 0 3.551247 -0.005222 0.051257 5 1 0 0.437405 -1.330557 -1.725884 6 1 0 0.446788 1.339166 -1.718700 7 1 0 2.411900 -0.011175 1.446083 8 8 0 1.841275 -1.150181 -0.187101 9 8 0 1.844402 1.145489 -0.176571 10 6 0 -1.101004 -1.365057 0.288065 11 6 0 -1.075755 1.362006 0.292278 12 6 0 -0.807316 0.698240 1.478923 13 6 0 -0.817072 -0.708984 1.474432 14 1 0 -0.967525 -2.444344 0.236399 15 1 0 -0.933195 2.440525 0.248354 16 1 0 -0.364006 1.233682 2.315291 17 1 0 -0.383036 -1.255768 2.308457 18 6 0 -2.073585 0.787551 -0.693161 19 1 0 -3.072985 1.148461 -0.413744 20 1 0 -1.889320 1.188068 -1.699030 21 6 0 -2.078715 -0.770397 -0.704489 22 1 0 -1.879674 -1.158553 -1.712511 23 1 0 -3.085834 -1.128232 -0.449417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9272622 1.0002281 0.9345796 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 648.8229159084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.010673 -0.000046 -0.006507 Ang= 1.43 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490218351 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192774 0.000019594 -0.000078935 2 6 -0.001686359 -0.002079623 0.000615360 3 6 -0.001111314 0.001711084 0.000182316 4 1 -0.000006151 -0.000004239 -0.000158025 5 1 -0.000283182 -0.000047688 0.000123603 6 1 -0.000580450 0.000127929 0.000180289 7 1 0.000121600 0.000006913 0.000055974 8 8 0.000070907 -0.000429125 0.000655929 9 8 0.000071922 0.000614477 0.000869470 10 6 0.001897124 -0.000165537 -0.002130749 11 6 0.001393421 0.000423316 -0.002060482 12 6 0.000935263 0.000256927 0.000623852 13 6 0.000483864 -0.000456019 0.000578220 14 1 0.000007966 -0.000054478 0.000039339 15 1 0.000116952 0.000069967 -0.000018717 16 1 -0.000350298 0.000063940 0.000148194 17 1 -0.000331657 -0.000047134 0.000141008 18 6 -0.000279221 -0.000107378 0.000008475 19 1 0.000042605 0.000031231 -0.000042246 20 1 0.000046394 -0.000002919 0.000092613 21 6 -0.000404850 0.000059482 0.000070920 22 1 -0.000004994 0.000050277 0.000077308 23 1 0.000043231 -0.000040997 0.000026284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130749 RMS 0.000673576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225162 RMS 0.000333940 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04016 0.00037 0.00092 0.00125 0.00370 Eigenvalues --- 0.01410 0.01422 0.01586 0.01595 0.02191 Eigenvalues --- 0.02376 0.02480 0.02544 0.02889 0.03058 Eigenvalues --- 0.03643 0.04065 0.04257 0.04586 0.04672 Eigenvalues --- 0.04788 0.05255 0.05596 0.05933 0.07103 Eigenvalues --- 0.07299 0.08336 0.08404 0.08520 0.08919 Eigenvalues --- 0.09930 0.10317 0.10531 0.11577 0.11751 Eigenvalues --- 0.11803 0.13104 0.14864 0.18416 0.18423 Eigenvalues --- 0.24471 0.25030 0.26744 0.27365 0.28747 Eigenvalues --- 0.32108 0.32261 0.32382 0.32723 0.33089 Eigenvalues --- 0.33269 0.33536 0.34752 0.35185 0.35361 Eigenvalues --- 0.35440 0.35641 0.36123 0.36181 0.37129 Eigenvalues --- 0.38714 0.41305 0.44268 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.59949 -0.58693 0.15024 -0.14612 -0.13231 D29 R5 D44 D59 D45 1 0.12871 0.12626 -0.11052 0.10684 -0.10565 RFO step: Lambda0=1.916406075D-04 Lambda=-3.56174727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03457384 RMS(Int)= 0.00132285 Iteration 2 RMS(Cart)= 0.00153559 RMS(Int)= 0.00053609 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00053609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 0.00004 0.00000 0.00402 0.00402 2.08209 R2 2.07318 0.00005 0.00000 -0.00063 -0.00063 2.07255 R3 2.69069 0.00040 0.00000 -0.00416 -0.00451 2.68618 R4 2.68889 0.00035 0.00000 0.00447 0.00412 2.69300 R5 2.61804 0.00155 0.00000 -0.00700 -0.00687 2.61117 R6 2.04292 0.00002 0.00000 0.00105 0.00105 2.04397 R7 2.62305 0.00032 0.00000 0.00945 0.00959 2.63264 R8 4.36394 -0.00223 0.00000 -0.11351 -0.11349 4.25045 R9 2.04361 0.00010 0.00000 -0.00279 -0.00279 2.04082 R10 2.62694 0.00044 0.00000 -0.00918 -0.00904 2.61790 R11 4.31072 -0.00218 0.00000 0.15024 0.15004 4.46077 R12 2.61747 0.00079 0.00000 0.00112 0.00098 2.61845 R13 2.05741 0.00005 0.00000 0.00085 0.00085 2.05826 R14 2.86261 0.00028 0.00000 0.00261 0.00275 2.86536 R15 2.61901 0.00097 0.00000 -0.00969 -0.00955 2.60945 R16 2.05751 0.00008 0.00000 -0.00047 -0.00047 2.05704 R17 2.86389 0.00025 0.00000 -0.00413 -0.00403 2.85986 R18 2.65935 0.00077 0.00000 0.00875 0.00874 2.66809 R19 2.05514 0.00000 0.00000 0.00026 0.00026 2.05541 R20 2.05534 0.00000 0.00000 -0.00091 -0.00091 2.05443 R21 2.07623 -0.00004 0.00000 0.00085 0.00085 2.07708 R22 2.07538 -0.00008 0.00000 -0.00007 -0.00007 2.07531 R23 2.94419 0.00034 0.00000 0.00011 0.00043 2.94462 R24 2.07560 -0.00009 0.00000 0.00000 0.00000 2.07559 R25 2.07646 -0.00002 0.00000 -0.00093 -0.00093 2.07553 A1 1.92233 0.00002 0.00000 -0.00277 -0.00283 1.91950 A2 1.91446 -0.00018 0.00000 0.00276 0.00339 1.91785 A3 1.91481 -0.00019 0.00000 -0.00013 0.00051 1.91531 A4 1.91672 -0.00012 0.00000 0.00246 0.00319 1.91991 A5 1.91881 -0.00011 0.00000 -0.00660 -0.00589 1.91292 A6 1.87617 0.00058 0.00000 0.00446 0.00173 1.87790 A7 2.21073 -0.00003 0.00000 -0.00063 -0.00056 2.21017 A8 1.90667 -0.00009 0.00000 -0.00457 -0.00479 1.90188 A9 1.86164 0.00013 0.00000 0.02991 0.02961 1.89125 A10 2.00988 0.00021 0.00000 0.00511 0.00523 2.01511 A11 1.55524 -0.00014 0.00000 -0.00307 -0.00322 1.55202 A12 1.83424 -0.00012 0.00000 -0.02981 -0.02922 1.80502 A13 2.20263 0.00002 0.00000 0.03049 0.02890 2.23153 A14 1.90256 -0.00001 0.00000 0.01039 0.00843 1.91099 A15 1.87319 0.00013 0.00000 -0.02778 -0.02773 1.84546 A16 2.00582 0.00020 0.00000 0.01707 0.01541 2.02123 A17 1.56869 -0.00024 0.00000 -0.03544 -0.03450 1.53419 A18 1.83530 -0.00022 0.00000 -0.03044 -0.03007 1.80523 A19 1.86624 -0.00019 0.00000 0.00388 0.00091 1.86715 A20 1.86726 -0.00027 0.00000 0.00175 -0.00122 1.86604 A21 1.71411 -0.00007 0.00000 0.01005 0.01023 1.72434 A22 1.73829 0.00010 0.00000 -0.01304 -0.01314 1.72515 A23 1.63294 0.00005 0.00000 0.02453 0.02457 1.65751 A24 2.07724 -0.00005 0.00000 -0.00317 -0.00316 2.07408 A25 2.10317 -0.00012 0.00000 -0.00421 -0.00475 2.09842 A26 2.02327 0.00014 0.00000 -0.00175 -0.00155 2.02172 A27 1.72552 -0.00013 0.00000 -0.03990 -0.03953 1.68599 A28 1.73516 0.00008 0.00000 0.00213 0.00222 1.73738 A29 1.64569 0.00003 0.00000 -0.02255 -0.02258 1.62311 A30 2.07556 0.00000 0.00000 0.00648 0.00571 2.08127 A31 2.09755 -0.00012 0.00000 0.01253 0.01138 2.10893 A32 2.02134 0.00013 0.00000 0.00821 0.00795 2.02929 A33 2.06559 -0.00008 0.00000 0.00798 0.00825 2.07384 A34 2.09627 0.00007 0.00000 -0.00049 -0.00075 2.09552 A35 2.09164 0.00005 0.00000 -0.00204 -0.00231 2.08933 A36 2.06895 -0.00004 0.00000 -0.00484 -0.00477 2.06418 A37 2.09495 0.00005 0.00000 0.00338 0.00334 2.09828 A38 2.09151 0.00002 0.00000 0.00013 0.00010 2.09161 A39 1.88497 -0.00006 0.00000 0.00207 0.00212 1.88709 A40 1.92500 -0.00008 0.00000 -0.00154 -0.00156 1.92344 A41 1.96702 0.00015 0.00000 0.00297 0.00290 1.96992 A42 1.83978 0.00002 0.00000 -0.00337 -0.00338 1.83640 A43 1.90428 0.00005 0.00000 -0.00048 -0.00052 1.90376 A44 1.93753 -0.00008 0.00000 -0.00001 0.00006 1.93760 A45 1.96672 0.00015 0.00000 0.00197 0.00195 1.96867 A46 1.92372 -0.00005 0.00000 -0.00020 -0.00016 1.92357 A47 1.88770 -0.00007 0.00000 -0.00312 -0.00315 1.88455 A48 1.93849 -0.00012 0.00000 -0.00250 -0.00246 1.93602 A49 1.90390 0.00006 0.00000 0.00235 0.00232 1.90622 A50 1.83802 0.00003 0.00000 0.00148 0.00147 1.83949 D1 -2.17768 0.00004 0.00000 0.12237 0.12275 -2.05493 D2 1.99051 0.00020 0.00000 0.12247 0.12205 2.11256 D3 -0.09663 0.00005 0.00000 0.12638 0.12630 0.02967 D4 2.18181 -0.00007 0.00000 -0.13386 -0.13424 2.04757 D5 -1.98483 -0.00024 0.00000 -0.14160 -0.14116 -2.12599 D6 0.10098 -0.00009 0.00000 -0.13972 -0.13963 -0.03864 D7 -0.02149 0.00011 0.00000 0.07629 0.07682 0.05533 D8 -2.52714 -0.00029 0.00000 -0.02344 -0.02369 -2.55083 D9 1.77687 -0.00010 0.00000 0.02113 0.02097 1.79784 D10 2.51286 0.00033 0.00000 0.07768 0.07818 2.59104 D11 0.00721 -0.00006 0.00000 -0.02206 -0.02232 -0.01511 D12 -1.97197 0.00013 0.00000 0.02251 0.02234 -1.94963 D13 -1.79629 0.00021 0.00000 0.05608 0.05682 -1.73947 D14 1.98124 -0.00019 0.00000 -0.04366 -0.04368 1.93756 D15 0.00207 0.00000 0.00000 0.00092 0.00097 0.00304 D16 0.05604 -0.00002 0.00000 -0.06549 -0.06553 -0.00948 D17 2.66748 0.00010 0.00000 -0.06601 -0.06607 2.60141 D18 -1.93582 -0.00006 0.00000 -0.08286 -0.08281 -2.01864 D19 -0.99006 -0.00009 0.00000 -0.00863 -0.00840 -0.99846 D20 -3.10940 -0.00004 0.00000 -0.00463 -0.00437 -3.11377 D21 1.13088 -0.00021 0.00000 -0.00623 -0.00600 1.12487 D22 3.05520 -0.00003 0.00000 -0.01329 -0.01330 3.04189 D23 0.93586 0.00001 0.00000 -0.00928 -0.00927 0.92659 D24 -1.10705 -0.00016 0.00000 -0.01089 -0.01090 -1.11796 D25 1.03307 -0.00019 0.00000 -0.01433 -0.01480 1.01827 D26 -1.08627 -0.00015 0.00000 -0.01032 -0.01076 -1.09703 D27 -3.12918 -0.00032 0.00000 -0.01193 -0.01240 -3.14158 D28 -0.06750 0.00012 0.00000 0.10072 0.10082 0.03331 D29 -2.65227 -0.00016 0.00000 0.00766 0.00792 -2.64435 D30 1.93634 0.00016 0.00000 0.05809 0.05794 1.99428 D31 0.98791 0.00005 0.00000 0.00076 0.00094 0.98885 D32 3.10790 0.00003 0.00000 -0.00339 -0.00350 3.10440 D33 -1.13202 0.00019 0.00000 0.00034 0.00003 -1.13199 D34 -3.05823 0.00000 0.00000 0.01280 0.01330 -3.04494 D35 -0.93824 -0.00001 0.00000 0.00866 0.00885 -0.92939 D36 1.10503 0.00015 0.00000 0.01239 0.01238 1.11741 D37 -1.03624 0.00011 0.00000 0.01607 0.01675 -1.01949 D38 1.08375 0.00009 0.00000 0.01192 0.01231 1.09607 D39 3.12702 0.00025 0.00000 0.01566 0.01584 -3.14032 D40 1.13828 -0.00009 0.00000 0.01947 0.01955 1.15782 D41 -1.75193 -0.00019 0.00000 0.02536 0.02540 -1.72653 D42 2.98523 -0.00003 0.00000 0.00926 0.00931 2.99454 D43 0.09502 -0.00013 0.00000 0.01516 0.01517 0.11019 D44 -0.59101 -0.00007 0.00000 -0.01482 -0.01477 -0.60578 D45 2.80196 -0.00017 0.00000 -0.00892 -0.00891 2.79305 D46 -1.22155 0.00019 0.00000 -0.00414 -0.00428 -1.22583 D47 0.95472 0.00010 0.00000 -0.00612 -0.00618 0.94854 D48 2.95560 0.00007 0.00000 -0.00620 -0.00627 2.94933 D49 0.55340 0.00011 0.00000 0.02195 0.02195 0.57534 D50 2.72967 0.00003 0.00000 0.01998 0.02004 2.74971 D51 -1.55264 -0.00001 0.00000 0.01990 0.01996 -1.53268 D52 -3.01003 0.00003 0.00000 -0.00173 -0.00180 -3.01183 D53 -0.83376 -0.00006 0.00000 -0.00370 -0.00371 -0.83746 D54 1.16712 -0.00009 0.00000 -0.00379 -0.00379 1.16333 D55 -1.14199 0.00004 0.00000 0.00358 0.00376 -1.13823 D56 1.73990 0.00021 0.00000 0.02668 0.02687 1.76677 D57 -2.99176 0.00002 0.00000 0.02370 0.02374 -2.96802 D58 -0.10987 0.00020 0.00000 0.04680 0.04685 -0.06302 D59 0.60807 -0.00003 0.00000 -0.04458 -0.04477 0.56331 D60 -2.79322 0.00014 0.00000 -0.02148 -0.02166 -2.81488 D61 -2.96549 -0.00009 0.00000 -0.00579 -0.00577 -2.97126 D62 -0.96337 -0.00014 0.00000 -0.00946 -0.00943 -0.97280 D63 1.21285 -0.00020 0.00000 -0.00846 -0.00840 1.20446 D64 1.52261 0.00007 0.00000 0.05233 0.05245 1.57507 D65 -2.75845 0.00002 0.00000 0.04866 0.04879 -2.70965 D66 -0.58223 -0.00004 0.00000 0.04966 0.04983 -0.53240 D67 -1.17435 0.00005 0.00000 -0.01343 -0.01351 -1.18786 D68 0.82778 0.00000 0.00000 -0.01710 -0.01717 0.81061 D69 3.00400 -0.00006 0.00000 -0.01610 -0.01614 2.98786 D70 -0.00591 0.00006 0.00000 0.02752 0.02750 0.02159 D71 2.88481 0.00017 0.00000 0.02212 0.02215 2.90696 D72 -2.88851 -0.00012 0.00000 0.00426 0.00424 -2.88427 D73 0.00221 -0.00001 0.00000 -0.00114 -0.00111 0.00110 D74 0.01613 -0.00001 0.00000 -0.03669 -0.03660 -0.02048 D75 -2.15204 0.00004 0.00000 -0.03599 -0.03597 -2.18801 D76 2.11286 0.00004 0.00000 -0.03775 -0.03773 2.07513 D77 -2.07761 -0.00007 0.00000 -0.04087 -0.04080 -2.11841 D78 2.03740 -0.00002 0.00000 -0.04017 -0.04016 1.99724 D79 0.01912 -0.00002 0.00000 -0.04193 -0.04192 -0.02280 D80 2.18547 -0.00007 0.00000 -0.03650 -0.03643 2.14904 D81 0.01730 -0.00002 0.00000 -0.03580 -0.03580 -0.01850 D82 -2.00098 -0.00002 0.00000 -0.03756 -0.03756 -2.03854 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.219809 0.001800 NO RMS Displacement 0.034661 0.001200 NO Predicted change in Energy=-1.222216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503365 -0.007132 0.365188 2 6 0 0.740947 -0.702803 -0.870907 3 6 0 0.764957 0.678401 -0.902431 4 1 0 3.534540 -0.021874 -0.022646 5 1 0 0.441788 -1.361616 -1.674885 6 1 0 0.449561 1.328606 -1.704967 7 1 0 2.515681 0.017315 1.461590 8 8 0 1.800019 -1.156383 -0.087676 9 8 0 1.818893 1.140119 -0.130953 10 6 0 -1.077250 -1.353677 0.282176 11 6 0 -1.142271 1.379479 0.298861 12 6 0 -0.842088 0.718134 1.473295 13 6 0 -0.820442 -0.693591 1.473093 14 1 0 -0.927715 -2.431566 0.236166 15 1 0 -1.003128 2.457752 0.245163 16 1 0 -0.415996 1.263669 2.312265 17 1 0 -0.379488 -1.227965 2.310894 18 6 0 -2.096681 0.776263 -0.708874 19 1 0 -3.112138 1.119963 -0.466315 20 1 0 -1.889925 1.173044 -1.711805 21 6 0 -2.072640 -0.781774 -0.708398 22 1 0 -1.872192 -1.171327 -1.715601 23 1 0 -3.069576 -1.158655 -0.443077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262301 0.000000 3 C 2.258068 1.381773 0.000000 4 H 1.101797 2.997895 2.989147 0.000000 5 H 3.201034 1.081624 2.205175 3.753654 0.000000 6 H 3.207467 2.215216 1.079956 3.764452 2.690402 7 H 1.096744 3.018079 3.015073 1.800713 4.004992 8 O 1.421463 1.393133 2.258674 2.073620 2.099082 9 O 1.425076 2.259615 1.385331 2.074947 3.246355 10 C 3.826340 2.249239 2.987702 4.809909 2.477423 11 C 3.900994 3.041508 2.360536 4.892824 3.730754 12 C 3.598050 3.165493 2.868491 4.684050 3.985566 13 C 3.570206 2.816444 3.168433 4.653419 3.456769 14 H 4.203194 2.645499 3.719333 5.077925 2.583108 15 H 4.287837 3.778428 2.758475 5.177905 4.512420 16 H 3.732119 3.916391 3.474400 4.765624 4.850287 17 H 3.686061 3.413946 3.907613 4.713776 4.071706 18 C 4.788291 3.204064 2.869845 5.728751 3.456520 19 H 5.787540 4.281639 3.926454 6.758622 4.499919 20 H 5.000770 3.338772 2.819247 5.805679 3.444235 21 C 4.763662 2.819382 3.197142 5.699840 2.755478 22 H 4.983024 2.785950 3.322243 5.781012 2.322148 23 H 5.747779 3.861466 4.276613 6.714416 3.726690 6 7 8 9 10 6 H 0.000000 7 H 4.001927 0.000000 8 O 3.257996 2.071223 0.000000 9 O 2.094783 2.069395 2.296987 0.000000 10 C 3.670767 4.022412 2.907644 3.844130 0.000000 11 C 2.559657 4.072843 3.903470 3.001754 2.733981 12 C 3.484592 3.430146 3.595994 3.135682 2.401347 13 C 3.975205 3.411047 3.084962 3.591872 1.385622 14 H 4.450144 4.399507 3.028449 4.520571 1.089184 15 H 2.681097 4.451679 4.585890 3.137104 3.812329 16 H 4.109934 3.297238 4.065353 3.313504 3.377725 17 H 4.832237 3.264054 3.241684 4.050101 2.149040 18 C 2.789378 5.153717 4.393777 3.974682 2.560872 19 H 3.776704 6.050207 5.427192 4.942463 3.289363 20 H 2.344662 5.551172 4.656148 4.031811 3.319747 21 C 3.436328 5.138102 3.939939 4.378486 1.516282 22 H 3.411790 5.546247 4.016902 4.634436 2.157846 23 H 4.490340 6.017122 4.882547 5.410998 2.129175 11 12 13 14 15 11 C 0.000000 12 C 1.380863 0.000000 13 C 2.404166 1.411891 0.000000 14 H 3.817595 3.385030 2.135897 0.000000 15 H 1.088538 2.135536 3.387056 4.889908 0.000000 16 H 2.143521 1.087674 2.167638 4.269287 2.458347 17 H 3.380663 2.168611 1.087155 2.460427 4.270911 18 C 1.513373 2.517785 2.924079 3.542563 2.221136 19 H 2.129136 3.012753 3.507443 4.228303 2.596883 20 H 2.155082 3.383750 3.843396 4.208759 2.503318 21 C 2.559526 2.919549 2.516879 2.219204 3.542268 22 H 3.331284 3.847107 3.391487 2.507915 4.215457 23 H 3.272171 3.486620 2.991086 2.582487 4.221644 16 17 18 19 20 16 H 0.000000 17 H 2.491903 0.000000 18 C 3.491353 4.010571 0.000000 19 H 3.874319 4.548960 1.099144 0.000000 20 H 4.286469 4.922232 1.098204 1.745814 0.000000 21 C 4.006584 3.490269 1.558223 2.180772 2.204886 22 H 4.926806 4.294652 2.203861 2.889323 2.344441 23 H 4.527809 3.850420 2.181990 2.279134 2.904835 21 22 23 21 C 0.000000 22 H 1.098357 0.000000 23 H 1.098324 1.747342 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521330 0.023409 0.307218 2 6 0 0.745957 -0.703705 -0.891682 3 6 0 0.754910 0.677255 -0.938220 4 1 0 3.545993 0.015158 -0.097695 5 1 0 0.440378 -1.374187 -1.683506 6 1 0 0.419352 1.315492 -1.742185 7 1 0 2.551673 0.059776 1.402939 8 8 0 1.822657 -1.137858 -0.121585 9 8 0 1.816650 1.158118 -0.189476 10 6 0 -1.045810 -1.360901 0.298588 11 6 0 -1.139287 1.371459 0.287435 12 6 0 -0.812620 0.725926 1.463597 13 6 0 -0.776133 -0.685420 1.477973 14 1 0 -0.885734 -2.437618 0.261485 15 1 0 -1.012408 2.450472 0.219999 16 1 0 -0.378356 1.284832 2.289475 17 1 0 -0.315672 -1.206163 2.313861 18 6 0 -2.103973 0.747601 -0.697694 19 1 0 -3.118803 1.083372 -0.441772 20 1 0 -1.918157 1.135685 -1.708098 21 6 0 -2.063542 -0.810010 -0.681132 22 1 0 -1.875833 -1.208282 -1.687379 23 1 0 -3.051895 -1.194302 -0.395137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9349276 1.0027219 0.9338940 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1228808759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.010869 -0.003108 -0.006774 Ang= 1.51 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490226013 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145451 0.000368036 -0.000140747 2 6 0.000405967 -0.001046451 -0.000454328 3 6 -0.000672673 0.000342126 0.000110438 4 1 -0.000149777 0.000054105 -0.000355155 5 1 0.000326777 0.000242788 -0.000176399 6 1 -0.000173472 -0.000020954 -0.000216940 7 1 -0.000254724 -0.000125475 -0.000385640 8 8 -0.000015742 -0.000052228 0.000177640 9 8 0.000799634 0.000407658 0.001167611 10 6 -0.000568059 0.000219531 0.000747357 11 6 0.001230814 -0.000281264 -0.001041743 12 6 0.000089499 -0.000559001 0.000745522 13 6 -0.000531708 0.000254014 -0.000185081 14 1 -0.000065324 0.000094947 -0.000022769 15 1 -0.000484851 0.000147377 0.000175135 16 1 0.000040802 -0.000016932 -0.000053443 17 1 0.000051823 -0.000001190 -0.000035224 18 6 -0.000314353 0.000010314 -0.000196504 19 1 0.000046872 -0.000034340 -0.000007013 20 1 0.000012962 -0.000026346 -0.000060563 21 6 0.000152971 -0.000024123 0.000200232 22 1 0.000007085 -0.000016163 -0.000027612 23 1 -0.000079974 0.000063571 0.000035226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230814 RMS 0.000389759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901407 RMS 0.000189173 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04013 -0.00041 0.00068 0.00293 0.00385 Eigenvalues --- 0.01412 0.01423 0.01587 0.01595 0.02191 Eigenvalues --- 0.02378 0.02478 0.02540 0.02891 0.03071 Eigenvalues --- 0.03643 0.04065 0.04258 0.04576 0.04669 Eigenvalues --- 0.04774 0.05257 0.05584 0.05929 0.07102 Eigenvalues --- 0.07299 0.08334 0.08401 0.08520 0.08915 Eigenvalues --- 0.09918 0.10317 0.10519 0.11574 0.11754 Eigenvalues --- 0.11805 0.13086 0.14843 0.18401 0.18407 Eigenvalues --- 0.24459 0.25029 0.26609 0.27354 0.28659 Eigenvalues --- 0.32108 0.32262 0.32367 0.32701 0.32963 Eigenvalues --- 0.33239 0.33536 0.34748 0.35178 0.35359 Eigenvalues --- 0.35439 0.35641 0.36118 0.36178 0.37123 Eigenvalues --- 0.38699 0.41235 0.44251 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.60526 0.58209 -0.15082 0.14792 0.13258 D29 R5 D44 D59 D45 1 -0.12591 -0.12496 0.11063 -0.10695 0.10542 RFO step: Lambda0=7.255999863D-08 Lambda=-8.61042993D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.06487186 RMS(Int)= 0.01914714 Iteration 2 RMS(Cart)= 0.02542238 RMS(Int)= 0.00266706 Iteration 3 RMS(Cart)= 0.00092883 RMS(Int)= 0.00253165 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00253165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08209 -0.00002 0.00000 0.00857 0.00857 2.09067 R2 2.07255 -0.00039 0.00000 -0.00333 -0.00333 2.06922 R3 2.68618 0.00009 0.00000 0.00318 0.00249 2.68866 R4 2.69300 -0.00036 0.00000 -0.00932 -0.00978 2.68323 R5 2.61117 0.00061 0.00000 0.00293 0.00262 2.61379 R6 2.04397 -0.00011 0.00000 -0.00111 -0.00111 2.04286 R7 2.63264 -0.00015 0.00000 -0.01291 -0.01268 2.61996 R8 4.25045 0.00089 0.00000 0.17405 0.17370 4.42415 R9 2.04082 0.00020 0.00000 0.00516 0.00516 2.04598 R10 2.61790 0.00090 0.00000 0.01275 0.01298 2.63088 R11 4.46077 -0.00047 0.00000 -0.19706 -0.19732 4.26345 R12 2.61845 -0.00023 0.00000 -0.00867 -0.00902 2.60943 R13 2.05826 -0.00010 0.00000 -0.00098 -0.00098 2.05728 R14 2.86536 -0.00014 0.00000 -0.00536 -0.00466 2.86070 R15 2.60945 0.00057 0.00000 0.01019 0.00962 2.61907 R16 2.05704 0.00008 0.00000 0.00191 0.00191 2.05895 R17 2.85986 0.00017 0.00000 0.00492 0.00577 2.86563 R18 2.66809 -0.00041 0.00000 -0.00111 -0.00208 2.66601 R19 2.05541 -0.00003 0.00000 -0.00161 -0.00161 2.05380 R20 2.05443 -0.00001 0.00000 0.00027 0.00027 2.05469 R21 2.07708 -0.00006 0.00000 -0.00157 -0.00157 2.07551 R22 2.07531 0.00005 0.00000 0.00132 0.00132 2.07662 R23 2.94462 -0.00019 0.00000 -0.00193 0.00007 2.94468 R24 2.07559 0.00003 0.00000 -0.00048 -0.00048 2.07511 R25 2.07553 0.00006 0.00000 0.00183 0.00183 2.07736 A1 1.91950 0.00032 0.00000 -0.00181 -0.00203 1.91747 A2 1.91785 -0.00011 0.00000 0.00363 0.00642 1.92427 A3 1.91531 -0.00023 0.00000 0.00805 0.01122 1.92653 A4 1.91991 -0.00037 0.00000 -0.01019 -0.00608 1.91384 A5 1.91292 -0.00015 0.00000 0.00258 0.00626 1.91919 A6 1.87790 0.00054 0.00000 -0.00220 -0.01603 1.86187 A7 2.21017 -0.00004 0.00000 0.01701 0.01714 2.22731 A8 1.90188 -0.00007 0.00000 0.00395 -0.00161 1.90027 A9 1.89125 -0.00040 0.00000 -0.04136 -0.04151 1.84974 A10 2.01511 0.00000 0.00000 0.01951 0.02143 2.03654 A11 1.55202 0.00032 0.00000 0.00568 0.00594 1.55796 A12 1.80502 0.00030 0.00000 -0.03355 -0.03142 1.77360 A13 2.23153 -0.00006 0.00000 -0.01535 -0.01488 2.21665 A14 1.91099 -0.00002 0.00000 -0.00843 -0.01211 1.89888 A15 1.84546 0.00016 0.00000 0.04178 0.04158 1.88704 A16 2.02123 0.00006 0.00000 0.01537 0.01755 2.03878 A17 1.53419 -0.00016 0.00000 0.00592 0.00586 1.54005 A18 1.80523 0.00005 0.00000 -0.03563 -0.03236 1.77287 A19 1.86715 -0.00005 0.00000 -0.00197 -0.01931 1.84784 A20 1.86604 -0.00041 0.00000 -0.00375 -0.02074 1.84530 A21 1.72434 0.00014 0.00000 -0.04839 -0.04724 1.67711 A22 1.72515 0.00000 0.00000 0.01604 0.01614 1.74129 A23 1.65751 -0.00008 0.00000 -0.01063 -0.01172 1.64579 A24 2.07408 -0.00002 0.00000 0.00434 0.00344 2.07752 A25 2.09842 0.00006 0.00000 0.01039 0.00931 2.10773 A26 2.02172 -0.00006 0.00000 0.00506 0.00590 2.02761 A27 1.68599 0.00017 0.00000 0.01336 0.01392 1.69991 A28 1.73738 0.00000 0.00000 -0.00308 -0.00287 1.73451 A29 1.62311 0.00007 0.00000 0.03139 0.03052 1.65363 A30 2.08127 0.00003 0.00000 -0.00980 -0.01052 2.07075 A31 2.10893 -0.00005 0.00000 0.00388 0.00293 2.11187 A32 2.02929 -0.00008 0.00000 -0.00970 -0.00899 2.02030 A33 2.07384 -0.00013 0.00000 -0.00818 -0.00766 2.06618 A34 2.09552 0.00004 0.00000 0.00132 0.00102 2.09654 A35 2.08933 0.00010 0.00000 0.00385 0.00349 2.09282 A36 2.06418 0.00012 0.00000 0.00586 0.00662 2.07080 A37 2.09828 -0.00007 0.00000 -0.00038 -0.00081 2.09748 A38 2.09161 -0.00006 0.00000 -0.00146 -0.00197 2.08964 A39 1.88709 0.00008 0.00000 0.00494 0.00491 1.89200 A40 1.92344 0.00003 0.00000 -0.00490 -0.00489 1.91855 A41 1.96992 -0.00014 0.00000 -0.00337 -0.00339 1.96653 A42 1.83640 -0.00001 0.00000 0.00042 0.00043 1.83683 A43 1.90376 -0.00006 0.00000 0.00434 0.00417 1.90793 A44 1.93760 0.00011 0.00000 -0.00083 -0.00069 1.93691 A45 1.96867 0.00010 0.00000 0.00155 0.00141 1.97007 A46 1.92357 0.00000 0.00000 0.00179 0.00178 1.92535 A47 1.88455 -0.00003 0.00000 -0.00126 -0.00118 1.88337 A48 1.93602 -0.00003 0.00000 0.00042 0.00067 1.93669 A49 1.90622 -0.00008 0.00000 -0.00168 -0.00186 1.90436 A50 1.83949 0.00003 0.00000 -0.00109 -0.00111 1.83838 D1 -2.05493 0.00019 0.00000 0.30245 0.30456 -1.75037 D2 2.11256 0.00010 0.00000 0.30892 0.30688 2.41944 D3 0.02967 0.00016 0.00000 0.31291 0.31213 0.34179 D4 2.04757 -0.00014 0.00000 -0.29686 -0.29838 1.74919 D5 -2.12599 0.00002 0.00000 -0.29239 -0.28969 -2.41568 D6 -0.03864 -0.00019 0.00000 -0.30450 -0.30287 -0.34152 D7 0.05533 0.00011 0.00000 -0.07450 -0.07441 -0.01908 D8 -2.55083 0.00013 0.00000 -0.06230 -0.06121 -2.61204 D9 1.79784 0.00000 0.00000 -0.03806 -0.03851 1.75933 D10 2.59104 -0.00007 0.00000 0.00191 0.00115 2.59219 D11 -0.01511 -0.00006 0.00000 0.01411 0.01435 -0.00077 D12 -1.94963 -0.00019 0.00000 0.03835 0.03704 -1.91259 D13 -1.73947 0.00003 0.00000 -0.05614 -0.05568 -1.79515 D14 1.93756 0.00005 0.00000 -0.04395 -0.04248 1.89508 D15 0.00304 -0.00008 0.00000 -0.01970 -0.01978 -0.01674 D16 -0.00948 -0.00005 0.00000 -0.20435 -0.20275 -0.21223 D17 2.60141 -0.00023 0.00000 -0.13766 -0.13706 2.46435 D18 -2.01864 0.00029 0.00000 -0.14241 -0.14060 -2.15923 D19 -0.99846 0.00004 0.00000 0.01255 0.01219 -0.98627 D20 -3.11377 0.00002 0.00000 0.01692 0.01730 -3.09647 D21 1.12487 0.00011 0.00000 0.01120 0.01105 1.13592 D22 3.04189 0.00004 0.00000 0.00177 0.00103 3.04293 D23 0.92659 0.00003 0.00000 0.00615 0.00614 0.93273 D24 -1.11796 0.00011 0.00000 0.00043 -0.00011 -1.11807 D25 1.01827 -0.00007 0.00000 -0.01663 -0.01951 0.99876 D26 -1.09703 -0.00008 0.00000 -0.01226 -0.01440 -1.11143 D27 -3.14158 0.00000 0.00000 -0.01798 -0.02065 3.12096 D28 0.03331 0.00015 0.00000 0.18160 0.18041 0.21373 D29 -2.64435 0.00020 0.00000 0.20158 0.20199 -2.44236 D30 1.99428 0.00035 0.00000 0.20848 0.20731 2.20159 D31 0.98885 0.00000 0.00000 0.02887 0.02825 1.01710 D32 3.10440 0.00007 0.00000 0.02150 0.02032 3.12472 D33 -1.13199 0.00001 0.00000 0.01790 0.01740 -1.11459 D34 -3.04494 -0.00009 0.00000 0.02218 0.02289 -3.02204 D35 -0.92939 -0.00002 0.00000 0.01481 0.01496 -0.91443 D36 1.11741 -0.00008 0.00000 0.01121 0.01204 1.12945 D37 -1.01949 -0.00007 0.00000 0.03679 0.03991 -0.97957 D38 1.09607 0.00001 0.00000 0.02942 0.03198 1.12804 D39 -3.14032 -0.00005 0.00000 0.02582 0.02906 -3.11126 D40 1.15782 -0.00005 0.00000 -0.00502 -0.00588 1.15194 D41 -1.72653 -0.00002 0.00000 -0.02224 -0.02289 -1.74942 D42 2.99454 0.00002 0.00000 -0.01434 -0.01459 2.97995 D43 0.11019 0.00005 0.00000 -0.03156 -0.03160 0.07858 D44 -0.60578 -0.00006 0.00000 0.03499 0.03513 -0.57065 D45 2.79305 -0.00003 0.00000 0.01777 0.01812 2.81117 D46 -1.22583 -0.00007 0.00000 0.05568 0.05514 -1.17069 D47 0.94854 -0.00004 0.00000 0.05873 0.05842 1.00696 D48 2.94933 -0.00002 0.00000 0.05768 0.05739 3.00673 D49 0.57534 0.00006 0.00000 -0.00561 -0.00587 0.56948 D50 2.74971 0.00009 0.00000 -0.00256 -0.00258 2.74713 D51 -1.53268 0.00011 0.00000 -0.00361 -0.00361 -1.53629 D52 -3.01183 -0.00002 0.00000 0.04206 0.04185 -2.96998 D53 -0.83746 0.00002 0.00000 0.04511 0.04513 -0.79233 D54 1.16333 0.00004 0.00000 0.04406 0.04410 1.20743 D55 -1.13823 -0.00014 0.00000 -0.02816 -0.02760 -1.16583 D56 1.76677 -0.00010 0.00000 -0.04196 -0.04161 1.72516 D57 -2.96802 -0.00025 0.00000 -0.03007 -0.02976 -2.99778 D58 -0.06302 -0.00020 0.00000 -0.04386 -0.04377 -0.10679 D59 0.56331 0.00004 0.00000 0.01790 0.01792 0.58123 D60 -2.81488 0.00008 0.00000 0.00411 0.00391 -2.81097 D61 -2.97126 0.00010 0.00000 0.05237 0.05265 -2.91861 D62 -0.97280 0.00015 0.00000 0.05302 0.05329 -0.91951 D63 1.20446 0.00021 0.00000 0.04566 0.04619 1.25065 D64 1.57507 -0.00014 0.00000 0.01681 0.01673 1.59180 D65 -2.70965 -0.00009 0.00000 0.01746 0.01737 -2.69229 D66 -0.53240 -0.00003 0.00000 0.01010 0.01026 -0.52213 D67 -1.18786 0.00012 0.00000 0.06356 0.06354 -1.12432 D68 0.81061 0.00016 0.00000 0.06420 0.06417 0.87478 D69 2.98786 0.00023 0.00000 0.05684 0.05707 3.04493 D70 0.02159 0.00001 0.00000 -0.04098 -0.04101 -0.01943 D71 2.90696 -0.00003 0.00000 -0.02367 -0.02391 2.88305 D72 -2.88427 -0.00003 0.00000 -0.02689 -0.02670 -2.91096 D73 0.00110 -0.00006 0.00000 -0.00958 -0.00959 -0.00849 D74 -0.02048 0.00003 0.00000 -0.01414 -0.01421 -0.03469 D75 -2.18801 -0.00001 0.00000 -0.01797 -0.01813 -2.20614 D76 2.07513 0.00001 0.00000 -0.01589 -0.01607 2.05906 D77 -2.11841 0.00006 0.00000 -0.02119 -0.02110 -2.13951 D78 1.99724 0.00002 0.00000 -0.02502 -0.02502 1.97222 D79 -0.02280 0.00004 0.00000 -0.02294 -0.02296 -0.04577 D80 2.14904 0.00005 0.00000 -0.02380 -0.02370 2.12533 D81 -0.01850 0.00001 0.00000 -0.02763 -0.02762 -0.04612 D82 -2.03854 0.00003 0.00000 -0.02555 -0.02556 -2.06410 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.571572 0.001800 NO RMS Displacement 0.084739 0.001200 NO Predicted change in Energy=-8.044513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553395 0.017829 0.330010 2 6 0 0.770781 -0.680910 -0.835998 3 6 0 0.748042 0.701810 -0.809692 4 1 0 3.472075 0.043346 -0.285904 5 1 0 0.501021 -1.329744 -1.657509 6 1 0 0.469636 1.364493 -1.619354 7 1 0 2.818144 -0.003656 1.392287 8 8 0 1.775808 -1.129137 0.007319 9 8 0 1.742296 1.150452 0.055410 10 6 0 -1.149727 -1.379053 0.306484 11 6 0 -1.121450 1.352349 0.272842 12 6 0 -0.869505 0.702130 1.470594 13 6 0 -0.873052 -0.708612 1.481518 14 1 0 -1.006255 -2.457504 0.267149 15 1 0 -0.986698 2.432542 0.226514 16 1 0 -0.450278 1.249523 2.310708 17 1 0 -0.448430 -1.242305 2.328323 18 6 0 -2.071303 0.762293 -0.751446 19 1 0 -3.078849 1.153201 -0.555663 20 1 0 -1.811046 1.124390 -1.755804 21 6 0 -2.105889 -0.795071 -0.711531 22 1 0 -1.909334 -1.218026 -1.705666 23 1 0 -3.121162 -1.125959 -0.450436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241767 0.000000 3 C 2.241885 1.383157 0.000000 4 H 1.106333 2.850287 2.851014 0.000000 5 H 3.158864 1.081035 2.215180 3.548779 0.000000 6 H 3.155245 2.210884 1.082687 3.540926 2.694690 7 H 1.094983 3.100906 3.103500 1.801710 4.053249 8 O 1.422779 1.386424 2.253037 2.082791 2.106414 9 O 1.419902 2.256620 1.392200 2.081902 3.259790 10 C 3.957897 2.341158 3.029417 4.871878 2.566062 11 C 3.910077 2.990687 2.256122 4.808967 3.681344 12 C 3.672254 3.150191 2.795741 4.729545 3.973900 13 C 3.687035 2.841449 3.141159 4.750721 3.482437 14 H 4.336165 2.744280 3.770730 5.159026 2.692216 15 H 4.286469 3.729779 2.660542 5.084436 4.462920 16 H 3.802931 3.888356 3.387161 4.856141 4.827456 17 H 3.819966 3.437232 3.880498 4.884407 4.098287 18 C 4.807453 3.188640 2.820595 5.609158 3.437211 19 H 5.813403 4.273430 3.861785 6.649748 4.493835 20 H 4.962201 3.281917 2.760911 5.589331 3.373143 21 C 4.842989 2.881624 3.224160 5.656658 2.824310 22 H 5.058385 2.868420 3.398556 5.706693 2.413423 23 H 5.841057 3.936235 4.294246 6.698143 3.823450 6 7 8 9 10 6 H 0.000000 7 H 4.056760 0.000000 8 O 3.251206 2.066714 0.000000 9 O 2.114311 2.068008 2.280343 0.000000 10 C 3.722665 4.337590 2.951392 3.850355 0.000000 11 C 2.472268 4.314198 3.823922 2.879076 2.731755 12 C 3.432172 3.755399 3.534458 3.004204 2.401041 13 C 3.964339 3.758970 3.060484 3.511403 1.380849 14 H 4.510521 4.681168 3.093855 4.540562 1.088663 15 H 2.582415 4.665931 4.512765 3.020006 3.815918 16 H 4.037926 3.618914 3.989872 3.146992 3.378691 17 H 4.818962 3.616755 3.216690 3.961149 2.144376 18 C 2.751777 5.393418 4.353561 3.917297 2.560055 19 H 3.710502 6.317227 5.393859 4.859717 3.298048 20 H 2.297341 5.710723 4.588301 3.988409 3.310227 21 C 3.481549 5.412808 3.961807 4.379701 1.513815 22 H 3.512314 5.781095 4.064787 4.695261 2.156775 23 H 4.523555 6.319062 4.918320 5.393621 2.126861 11 12 13 14 15 11 C 0.000000 12 C 1.385955 0.000000 13 C 2.402116 1.410789 0.000000 14 H 3.811598 3.383824 2.133320 0.000000 15 H 1.089551 2.134431 3.384494 4.890254 0.000000 16 H 2.148008 1.086822 2.168084 4.269343 2.455839 17 H 3.377897 2.166526 1.087296 2.456891 4.267533 18 C 1.516428 2.526935 2.930102 3.541039 2.218672 19 H 2.134828 3.031565 3.532987 4.243802 2.574026 20 H 2.154742 3.387395 3.836663 4.191657 2.514039 21 C 2.559204 2.920946 2.517305 2.220516 3.542598 22 H 3.337976 3.854461 3.389915 2.498771 4.232165 23 H 3.265576 3.478825 2.993429 2.600149 4.204417 16 17 18 19 20 16 H 0.000000 17 H 2.491892 0.000000 18 C 3.498843 4.017102 0.000000 19 H 3.890340 4.579840 1.098312 0.000000 20 H 4.289972 4.913050 1.098900 1.745993 0.000000 21 C 4.006912 3.491118 1.558259 2.183280 2.204942 22 H 4.934460 4.290442 2.204185 2.883225 2.345013 23 H 4.516685 3.857270 2.181354 2.281980 2.912810 21 22 23 21 C 0.000000 22 H 1.098102 0.000000 23 H 1.099290 1.747171 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588178 -0.017301 0.190410 2 6 0 0.754458 -0.680603 -0.915494 3 6 0 0.750390 0.701901 -0.873233 4 1 0 3.483454 0.003883 -0.459209 5 1 0 0.445922 -1.316640 -1.733357 6 1 0 0.450418 1.377169 -1.664587 7 1 0 2.892136 -0.054173 1.241712 8 8 0 1.784482 -1.150811 -0.115416 9 8 0 1.781925 1.128321 -0.041173 10 6 0 -1.130787 -1.367941 0.290508 11 6 0 -1.068883 1.363109 0.285705 12 6 0 -0.780691 0.696203 1.465982 13 6 0 -0.801856 -0.714420 1.461600 14 1 0 -1.002678 -2.447564 0.234026 15 1 0 -0.922162 2.442012 0.246172 16 1 0 -0.323405 1.228753 2.295718 17 1 0 -0.352745 -1.262947 2.285997 18 6 0 -2.063806 0.796562 -0.708632 19 1 0 -3.058256 1.197636 -0.470935 20 1 0 -1.836651 1.166849 -1.718023 21 6 0 -2.116777 -0.760609 -0.684483 22 1 0 -1.962925 -1.174592 -1.689856 23 1 0 -3.125731 -1.081878 -0.389129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608780 1.0034690 0.9308927 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9769293620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.013358 -0.002316 0.009578 Ang= -1.90 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490326847 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873178 -0.000640234 0.000528877 2 6 -0.001779487 0.001285459 -0.001213955 3 6 -0.002356326 0.001215663 -0.001451275 4 1 -0.001612153 -0.000149615 -0.000836385 5 1 -0.000554737 -0.000144151 0.000080860 6 1 0.001077778 -0.000411219 0.000110814 7 1 -0.001624430 0.000231903 -0.000671031 8 8 0.004855193 -0.002010263 0.002425557 9 8 0.003682447 0.000706518 0.000425892 10 6 0.000817496 -0.000450756 -0.000800938 11 6 -0.000433538 -0.000277103 0.001583159 12 6 -0.002017237 0.000754785 -0.001150032 13 6 0.000174455 0.000250947 0.000711945 14 1 -0.000255324 -0.000135223 -0.000078189 15 1 0.000085313 -0.000258742 -0.000212062 16 1 0.000044665 -0.000012770 -0.000094211 17 1 0.000031036 -0.000017565 -0.000132227 18 6 0.000576706 -0.000256839 0.000479991 19 1 -0.000016853 -0.000047337 0.000354159 20 1 -0.000106766 -0.000109684 0.000067920 21 6 -0.000026307 0.000419898 -0.000141569 22 1 0.000175758 0.000049041 0.000095899 23 1 0.000135490 0.000007288 -0.000083201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855193 RMS 0.001109220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003591894 RMS 0.000577460 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04011 0.00063 0.00073 0.00315 0.00417 Eigenvalues --- 0.01412 0.01423 0.01589 0.01596 0.02192 Eigenvalues --- 0.02379 0.02478 0.02538 0.02906 0.03068 Eigenvalues --- 0.03642 0.04065 0.04257 0.04570 0.04669 Eigenvalues --- 0.04770 0.05255 0.05584 0.05932 0.07101 Eigenvalues --- 0.07299 0.08332 0.08398 0.08526 0.08908 Eigenvalues --- 0.09859 0.10317 0.10445 0.11566 0.11757 Eigenvalues --- 0.11804 0.13033 0.14792 0.18360 0.18373 Eigenvalues --- 0.24419 0.25008 0.25912 0.27284 0.28184 Eigenvalues --- 0.32077 0.32124 0.32211 0.32272 0.32596 Eigenvalues --- 0.33216 0.33534 0.34756 0.35158 0.35349 Eigenvalues --- 0.35438 0.35639 0.36097 0.36157 0.37113 Eigenvalues --- 0.38637 0.40927 0.44203 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.60479 -0.58229 0.15247 -0.14758 -0.13051 D29 R5 D44 D59 D49 1 0.12700 0.12411 -0.11102 0.10711 0.10606 RFO step: Lambda0=6.529624725D-07 Lambda=-5.60386021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02659062 RMS(Int)= 0.00065138 Iteration 2 RMS(Cart)= 0.00081246 RMS(Int)= 0.00022792 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00022792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09067 -0.00088 0.00000 -0.00451 -0.00451 2.08616 R2 2.06922 -0.00105 0.00000 -0.00162 -0.00162 2.06760 R3 2.68866 -0.00156 0.00000 -0.00312 -0.00318 2.68548 R4 2.68323 -0.00082 0.00000 0.00231 0.00226 2.68549 R5 2.61379 0.00100 0.00000 0.00096 0.00094 2.61473 R6 2.04286 0.00016 0.00000 0.00075 0.00075 2.04361 R7 2.61996 0.00359 0.00000 0.01208 0.01213 2.63209 R8 4.42415 -0.00044 0.00000 -0.07657 -0.07662 4.34753 R9 2.04598 -0.00061 0.00000 -0.00260 -0.00260 2.04338 R10 2.63088 0.00156 0.00000 -0.00050 -0.00050 2.63038 R11 4.26345 0.00135 0.00000 0.09298 0.09297 4.35642 R12 2.60943 0.00049 0.00000 0.00426 0.00425 2.61368 R13 2.05728 0.00010 0.00000 0.00043 0.00043 2.05771 R14 2.86070 -0.00026 0.00000 0.00173 0.00178 2.86248 R15 2.61907 -0.00126 0.00000 -0.00571 -0.00581 2.61327 R16 2.05895 -0.00024 0.00000 -0.00111 -0.00111 2.05784 R17 2.86563 -0.00072 0.00000 -0.00337 -0.00327 2.86236 R18 2.66601 0.00039 0.00000 0.00135 0.00124 2.66724 R19 2.05380 -0.00006 0.00000 0.00053 0.00053 2.05432 R20 2.05469 -0.00008 0.00000 -0.00035 -0.00035 2.05434 R21 2.07551 0.00006 0.00000 0.00074 0.00074 2.07624 R22 2.07662 -0.00012 0.00000 -0.00085 -0.00085 2.07577 R23 2.94468 -0.00045 0.00000 -0.00175 -0.00156 2.94312 R24 2.07511 -0.00008 0.00000 0.00017 0.00017 2.07528 R25 2.07736 -0.00015 0.00000 -0.00100 -0.00100 2.07635 A1 1.91747 0.00153 0.00000 0.01128 0.01125 1.92871 A2 1.92427 -0.00122 0.00000 -0.00789 -0.00771 1.91655 A3 1.92653 -0.00100 0.00000 -0.00978 -0.00948 1.91705 A4 1.91384 -0.00074 0.00000 -0.00126 -0.00081 1.91303 A5 1.91919 -0.00111 0.00000 -0.00742 -0.00713 1.91205 A6 1.86187 0.00253 0.00000 0.01496 0.01380 1.87568 A7 2.22731 -0.00002 0.00000 -0.00907 -0.00905 2.21825 A8 1.90027 0.00016 0.00000 0.00399 0.00339 1.90365 A9 1.84974 0.00034 0.00000 0.02033 0.02028 1.87002 A10 2.03654 -0.00015 0.00000 -0.00751 -0.00733 2.02921 A11 1.55796 -0.00051 0.00000 -0.00789 -0.00779 1.55017 A12 1.77360 0.00021 0.00000 0.01220 0.01221 1.78581 A13 2.21665 0.00002 0.00000 0.00334 0.00342 2.22007 A14 1.89888 -0.00037 0.00000 0.00352 0.00327 1.90215 A15 1.88704 -0.00058 0.00000 -0.02082 -0.02085 1.86619 A16 2.03878 -0.00008 0.00000 -0.00708 -0.00694 2.03184 A17 1.54005 0.00052 0.00000 0.00350 0.00344 1.54349 A18 1.77287 0.00095 0.00000 0.01914 0.01945 1.79231 A19 1.84784 -0.00161 0.00000 0.00564 0.00412 1.85196 A20 1.84530 -0.00058 0.00000 0.00918 0.00767 1.85297 A21 1.67711 0.00048 0.00000 0.02387 0.02402 1.70113 A22 1.74129 -0.00010 0.00000 -0.00638 -0.00640 1.73489 A23 1.64579 -0.00024 0.00000 0.00169 0.00158 1.64737 A24 2.07752 0.00032 0.00000 0.00043 0.00027 2.07779 A25 2.10773 -0.00043 0.00000 -0.00462 -0.00477 2.10296 A26 2.02761 0.00004 0.00000 -0.00374 -0.00368 2.02394 A27 1.69991 0.00062 0.00000 -0.00216 -0.00214 1.69777 A28 1.73451 -0.00007 0.00000 0.00465 0.00464 1.73915 A29 1.65363 -0.00041 0.00000 -0.01447 -0.01453 1.63909 A30 2.07075 0.00011 0.00000 0.00614 0.00610 2.07685 A31 2.11187 -0.00028 0.00000 -0.00323 -0.00334 2.10853 A32 2.02030 0.00010 0.00000 0.00209 0.00217 2.02247 A33 2.06618 0.00037 0.00000 0.00350 0.00353 2.06971 A34 2.09654 -0.00023 0.00000 -0.00066 -0.00068 2.09586 A35 2.09282 -0.00020 0.00000 -0.00255 -0.00256 2.09026 A36 2.07080 -0.00027 0.00000 -0.00270 -0.00258 2.06822 A37 2.09748 0.00005 0.00000 0.00008 0.00002 2.09749 A38 2.08964 0.00022 0.00000 0.00121 0.00113 2.09077 A39 1.89200 -0.00026 0.00000 -0.00464 -0.00465 1.88735 A40 1.91855 -0.00002 0.00000 0.00343 0.00343 1.92198 A41 1.96653 0.00039 0.00000 0.00243 0.00244 1.96898 A42 1.83683 0.00014 0.00000 0.00081 0.00082 1.83765 A43 1.90793 -0.00007 0.00000 -0.00213 -0.00216 1.90577 A44 1.93691 -0.00022 0.00000 -0.00019 -0.00019 1.93672 A45 1.97007 0.00003 0.00000 -0.00052 -0.00056 1.96952 A46 1.92535 -0.00007 0.00000 -0.00161 -0.00160 1.92375 A47 1.88337 -0.00001 0.00000 0.00102 0.00103 1.88440 A48 1.93669 0.00007 0.00000 -0.00030 -0.00027 1.93642 A49 1.90436 -0.00006 0.00000 0.00094 0.00093 1.90529 A50 1.83838 0.00004 0.00000 0.00064 0.00063 1.83902 D1 -1.75037 0.00025 0.00000 -0.08389 -0.08364 -1.83402 D2 2.41944 -0.00039 0.00000 -0.09205 -0.09215 2.32728 D3 0.34179 -0.00012 0.00000 -0.09112 -0.09117 0.25062 D4 1.74919 -0.00046 0.00000 0.08019 0.08014 1.82933 D5 -2.41568 0.00007 0.00000 0.08304 0.08340 -2.33228 D6 -0.34152 0.00006 0.00000 0.08618 0.08652 -0.25500 D7 -0.01908 -0.00050 0.00000 0.01845 0.01844 -0.00064 D8 -2.61204 0.00038 0.00000 0.02115 0.02117 -2.59086 D9 1.75933 -0.00027 0.00000 0.00733 0.00723 1.76656 D10 2.59219 -0.00056 0.00000 -0.00889 -0.00896 2.58323 D11 -0.00077 0.00032 0.00000 -0.00619 -0.00622 -0.00699 D12 -1.91259 -0.00033 0.00000 -0.02001 -0.02016 -1.93275 D13 -1.79515 -0.00009 0.00000 0.01594 0.01600 -1.77915 D14 1.89508 0.00078 0.00000 0.01864 0.01873 1.91381 D15 -0.01674 0.00014 0.00000 0.00482 0.00479 -0.01195 D16 -0.21223 0.00018 0.00000 0.06055 0.06062 -0.15161 D17 2.46435 0.00016 0.00000 0.03554 0.03550 2.49985 D18 -2.15923 -0.00035 0.00000 0.03098 0.03102 -2.12821 D19 -0.98627 0.00024 0.00000 0.00054 0.00040 -0.98587 D20 -3.09647 -0.00019 0.00000 -0.00477 -0.00480 -3.10127 D21 1.13592 -0.00016 0.00000 -0.00020 -0.00028 1.13565 D22 3.04293 0.00038 0.00000 0.00861 0.00848 3.05141 D23 0.93273 -0.00006 0.00000 0.00330 0.00328 0.93601 D24 -1.11807 -0.00003 0.00000 0.00787 0.00781 -1.11026 D25 0.99876 0.00062 0.00000 0.01697 0.01671 1.01547 D26 -1.11143 0.00019 0.00000 0.01166 0.01151 -1.09992 D27 3.12096 0.00022 0.00000 0.01623 0.01604 3.13699 D28 0.21373 -0.00068 0.00000 -0.05107 -0.05103 0.16270 D29 -2.44236 0.00005 0.00000 -0.05196 -0.05187 -2.49424 D30 2.20159 -0.00103 0.00000 -0.06423 -0.06414 2.13744 D31 1.01710 -0.00029 0.00000 -0.01066 -0.01076 1.00634 D32 3.12472 -0.00003 0.00000 -0.00367 -0.00381 3.12091 D33 -1.11459 -0.00003 0.00000 -0.00400 -0.00409 -1.11867 D34 -3.02204 -0.00018 0.00000 -0.01031 -0.01027 -3.03232 D35 -0.91443 0.00008 0.00000 -0.00332 -0.00333 -0.91775 D36 1.12945 0.00008 0.00000 -0.00365 -0.00360 1.12585 D37 -0.97957 -0.00009 0.00000 -0.01547 -0.01513 -0.99470 D38 1.12804 0.00017 0.00000 -0.00848 -0.00818 1.11986 D39 -3.11126 0.00017 0.00000 -0.00880 -0.00846 -3.11972 D40 1.15194 -0.00002 0.00000 0.00302 0.00291 1.15485 D41 -1.74942 -0.00007 0.00000 0.00946 0.00936 -1.74007 D42 2.97995 0.00023 0.00000 0.01002 0.01002 2.98998 D43 0.07858 0.00018 0.00000 0.01646 0.01647 0.09506 D44 -0.57065 0.00005 0.00000 -0.01282 -0.01279 -0.58345 D45 2.81117 0.00000 0.00000 -0.00638 -0.00635 2.80482 D46 -1.17069 -0.00031 0.00000 -0.02725 -0.02731 -1.19800 D47 1.00696 -0.00025 0.00000 -0.02927 -0.02931 0.97765 D48 3.00673 -0.00025 0.00000 -0.02879 -0.02883 2.97790 D49 0.56948 0.00003 0.00000 0.00107 0.00104 0.57052 D50 2.74713 0.00009 0.00000 -0.00095 -0.00096 2.74617 D51 -1.53629 0.00010 0.00000 -0.00047 -0.00047 -1.53676 D52 -2.96998 -0.00008 0.00000 -0.02020 -0.02021 -2.99019 D53 -0.79233 -0.00002 0.00000 -0.02222 -0.02221 -0.81454 D54 1.20743 -0.00002 0.00000 -0.02174 -0.02172 1.18571 D55 -1.16583 0.00044 0.00000 0.01670 0.01671 -1.14912 D56 1.72516 0.00018 0.00000 0.01764 0.01765 1.74281 D57 -2.99778 0.00013 0.00000 0.01081 0.01083 -2.98694 D58 -0.10679 -0.00013 0.00000 0.01176 0.01177 -0.09502 D59 0.58123 0.00028 0.00000 -0.00268 -0.00268 0.57855 D60 -2.81097 0.00002 0.00000 -0.00173 -0.00174 -2.81271 D61 -2.91861 0.00017 0.00000 -0.02514 -0.02509 -2.94370 D62 -0.91951 0.00018 0.00000 -0.02491 -0.02487 -0.94437 D63 1.25065 0.00018 0.00000 -0.02081 -0.02073 1.22992 D64 1.59180 -0.00025 0.00000 -0.01279 -0.01282 1.57898 D65 -2.69229 -0.00023 0.00000 -0.01256 -0.01259 -2.70488 D66 -0.52213 -0.00024 0.00000 -0.00846 -0.00846 -0.53059 D67 -1.12432 -0.00011 0.00000 -0.02693 -0.02692 -1.15124 D68 0.87478 -0.00009 0.00000 -0.02669 -0.02669 0.84808 D69 3.04493 -0.00010 0.00000 -0.02260 -0.02256 3.02237 D70 -0.01943 -0.00019 0.00000 0.01345 0.01343 -0.00599 D71 2.88305 -0.00016 0.00000 0.00688 0.00685 2.88990 D72 -2.91096 0.00008 0.00000 0.01222 0.01222 -2.89874 D73 -0.00849 0.00010 0.00000 0.00566 0.00565 -0.00284 D74 -0.03469 -0.00003 0.00000 0.00819 0.00818 -0.02651 D75 -2.20614 -0.00001 0.00000 0.01094 0.01092 -2.19522 D76 2.05906 -0.00006 0.00000 0.00978 0.00976 2.06882 D77 -2.13951 0.00009 0.00000 0.01396 0.01396 -2.12555 D78 1.97222 0.00010 0.00000 0.01671 0.01671 1.98892 D79 -0.04577 0.00005 0.00000 0.01555 0.01554 -0.03022 D80 2.12533 0.00008 0.00000 0.01435 0.01436 2.13969 D81 -0.04612 0.00009 0.00000 0.01710 0.01710 -0.02902 D82 -2.06410 0.00004 0.00000 0.01594 0.01594 -2.04816 Item Value Threshold Converged? Maximum Force 0.003592 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.135569 0.001800 NO RMS Displacement 0.026537 0.001200 NO Predicted change in Energy=-3.055551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549835 0.001047 0.332336 2 6 0 0.757909 -0.687269 -0.839493 3 6 0 0.758515 0.696384 -0.836529 4 1 0 3.497518 0.005711 -0.233859 5 1 0 0.471655 -1.337675 -1.654676 6 1 0 0.473777 1.352017 -1.647885 7 1 0 2.746404 -0.003529 1.408648 8 8 0 1.785301 -1.144585 -0.017706 9 8 0 1.780394 1.146989 -0.005742 10 6 0 -1.121558 -1.367070 0.299935 11 6 0 -1.139962 1.365921 0.286863 12 6 0 -0.878815 0.712195 1.477160 13 6 0 -0.865507 -0.699170 1.483705 14 1 0 -0.974375 -2.445180 0.258643 15 1 0 -1.009468 2.445936 0.238141 16 1 0 -0.464672 1.259687 2.320087 17 1 0 -0.438901 -1.231392 2.330200 18 6 0 -2.082335 0.767020 -0.736638 19 1 0 -3.095857 1.134370 -0.524571 20 1 0 -1.841056 1.145207 -1.739310 21 6 0 -2.087143 -0.790252 -0.714667 22 1 0 -1.877351 -1.197662 -1.712681 23 1 0 -3.096088 -1.144317 -0.461805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248992 0.000000 3 C 2.249126 1.383656 0.000000 4 H 1.103948 2.890064 2.888318 0.000000 5 H 3.171629 1.081431 2.211119 3.602674 0.000000 6 H 3.171185 2.211993 1.081309 3.599309 2.689701 7 H 1.094124 3.078271 3.079351 1.806125 4.042077 8 O 1.421097 1.392841 2.261400 2.074028 2.107752 9 O 1.421098 2.259450 1.391937 2.074384 3.256583 10 C 3.918154 2.300614 3.013979 4.848230 2.521844 11 C 3.934406 3.014329 2.305320 4.860817 3.698150 12 C 3.684019 3.162949 2.834476 4.751736 3.979212 13 C 3.671582 2.834232 3.157293 4.741610 3.470608 14 H 4.290632 2.701290 3.751231 5.123208 2.641658 15 H 4.319143 3.755248 2.709541 5.146883 4.482432 16 H 3.823948 3.907466 3.431868 4.877914 4.839601 17 H 3.800383 3.431528 3.895934 4.858005 4.088966 18 C 4.815228 3.192573 2.843483 5.653949 3.434443 19 H 5.821731 4.274232 3.891700 6.695594 4.485006 20 H 4.988060 3.304884 2.788229 5.662615 3.394186 21 C 4.819122 2.849650 3.212897 5.661552 2.780419 22 H 5.021850 2.822685 3.361969 5.703003 2.353890 23 H 5.815408 3.899337 4.287955 6.697026 3.766844 6 7 8 9 10 6 H 0.000000 7 H 4.042862 0.000000 8 O 3.257392 2.064029 0.000000 9 O 2.108534 2.063339 2.291610 0.000000 10 C 3.705743 4.248485 2.932614 3.851656 0.000000 11 C 2.519444 4.270554 3.866854 2.943132 2.733084 12 C 3.464792 3.695831 3.574880 3.075620 2.401692 13 C 3.975916 3.679056 3.078865 3.553526 1.383099 14 H 4.488953 4.596561 3.063287 4.534570 1.088893 15 H 2.637000 4.634279 4.557196 3.087081 3.815154 16 H 4.078482 3.568955 4.038338 3.234579 3.378220 17 H 4.830336 3.535968 3.235316 4.004821 2.146254 18 C 2.776023 5.339731 4.373752 3.949590 2.559671 19 H 3.748532 6.258128 5.410753 4.903790 3.291636 20 H 2.325850 5.681023 4.621421 4.014992 3.314776 21 C 3.466774 5.337657 3.950585 4.383300 1.514758 22 H 3.468841 5.705064 4.036183 4.667989 2.156513 23 H 4.514687 6.239768 4.901548 5.407231 2.128058 11 12 13 14 15 11 C 0.000000 12 C 1.382882 0.000000 13 C 2.402573 1.411443 0.000000 14 H 3.814801 3.385695 2.135692 0.000000 15 H 1.088961 2.134970 3.385831 4.891285 0.000000 16 H 2.145064 1.087101 2.167332 4.270292 2.457333 17 H 3.378276 2.167656 1.087110 2.459952 4.269075 18 C 1.514696 2.520390 2.925800 3.540676 2.218107 19 H 2.130156 3.016692 3.517031 4.234063 2.579720 20 H 2.155371 3.385127 3.839433 4.199266 2.508734 21 C 2.559159 2.919162 2.516651 2.219092 3.541489 22 H 3.333747 3.849637 3.389573 2.501557 4.223119 23 H 3.269285 3.481740 2.993101 2.590937 4.211155 16 17 18 19 20 16 H 0.000000 17 H 2.491233 0.000000 18 C 3.493297 4.012484 0.000000 19 H 3.876973 4.561356 1.098701 0.000000 20 H 4.287918 4.916826 1.098450 1.746492 0.000000 21 C 4.005546 3.490347 1.557434 2.181241 2.203737 22 H 4.929244 4.291289 2.203327 2.886994 2.343301 23 H 4.521339 3.855323 2.180925 2.279552 2.906724 21 22 23 21 C 0.000000 22 H 1.098192 0.000000 23 H 1.098759 1.747242 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578182 -0.001526 0.226388 2 6 0 0.754073 -0.689312 -0.895013 3 6 0 0.756340 0.694342 -0.893982 4 1 0 3.510020 0.001254 -0.365533 5 1 0 0.444875 -1.340482 -1.701156 6 1 0 0.450254 1.349212 -1.698149 7 1 0 2.804126 -0.004878 1.296924 8 8 0 1.803046 -1.146728 -0.101016 9 8 0 1.801085 1.144864 -0.092094 10 6 0 -1.094284 -1.365354 0.296359 11 6 0 -1.109917 1.367636 0.280013 12 6 0 -0.817041 0.715213 1.463621 13 6 0 -0.805170 -0.696157 1.471753 14 1 0 -0.949518 -2.443692 0.252547 15 1 0 -0.979571 2.447430 0.226243 16 1 0 -0.379360 1.263356 2.294141 17 1 0 -0.356167 -1.227736 2.306993 18 6 0 -2.080630 0.768464 -0.716488 19 1 0 -3.087548 1.137296 -0.477274 20 1 0 -1.866449 1.145010 -1.725909 21 6 0 -2.086613 -0.788770 -0.692238 22 1 0 -1.904677 -1.197776 -1.695054 23 1 0 -3.088664 -1.141302 -0.411371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494724 0.9987566 0.9276298 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 648.9450768848 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007266 0.002701 -0.004785 Ang= 1.04 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490562518 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191536 -0.000064796 -0.000262459 2 6 0.000233735 0.000242345 -0.000163324 3 6 0.000240728 -0.000722421 0.000184408 4 1 0.000172034 0.000013436 0.000021327 5 1 -0.000002555 -0.000028425 0.000080384 6 1 0.000011022 0.000081497 0.000089024 7 1 0.000034265 -0.000002267 -0.000090341 8 8 -0.000618323 0.000367369 0.000118242 9 8 -0.000410435 0.000032292 0.000105259 10 6 0.000058434 0.000144546 0.000081659 11 6 -0.000036838 -0.000029223 0.000009596 12 6 0.000008445 0.000045238 -0.000042519 13 6 -0.000097561 -0.000095921 -0.000201430 14 1 0.000039682 0.000010930 0.000047599 15 1 0.000093190 -0.000011338 0.000000499 16 1 0.000011816 0.000016201 0.000018600 17 1 0.000030445 0.000008027 0.000000781 18 6 0.000027709 0.000043081 0.000012726 19 1 -0.000005731 -0.000014719 0.000019836 20 1 -0.000045844 0.000049595 0.000001352 21 6 0.000040586 -0.000058326 0.000007768 22 1 0.000024159 0.000008049 -0.000003525 23 1 -0.000000501 -0.000035170 -0.000035461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722421 RMS 0.000159905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416111 RMS 0.000073025 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04012 0.00054 0.00174 0.00314 0.00413 Eigenvalues --- 0.01413 0.01423 0.01588 0.01597 0.02194 Eigenvalues --- 0.02381 0.02478 0.02539 0.02903 0.03074 Eigenvalues --- 0.03643 0.04065 0.04258 0.04575 0.04674 Eigenvalues --- 0.04776 0.05261 0.05587 0.05944 0.07102 Eigenvalues --- 0.07299 0.08334 0.08403 0.08532 0.08914 Eigenvalues --- 0.09893 0.10317 0.10474 0.11568 0.11756 Eigenvalues --- 0.11805 0.13059 0.14816 0.18381 0.18390 Eigenvalues --- 0.24445 0.25020 0.26168 0.27330 0.28395 Eigenvalues --- 0.32107 0.32253 0.32309 0.32432 0.32636 Eigenvalues --- 0.33219 0.33535 0.34758 0.35165 0.35353 Eigenvalues --- 0.35439 0.35641 0.36106 0.36164 0.37121 Eigenvalues --- 0.38665 0.41036 0.44230 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.60449 -0.58298 0.15150 -0.14752 -0.13173 D29 R5 D44 D59 D49 1 0.12689 0.12445 -0.11073 0.10705 0.10569 RFO step: Lambda0=8.462377154D-08 Lambda=-4.28190329D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486981 RMS(Int)= 0.00018793 Iteration 2 RMS(Cart)= 0.00024933 RMS(Int)= 0.00005372 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 0.00014 0.00000 0.00125 0.00125 2.08741 R2 2.06760 -0.00008 0.00000 -0.00075 -0.00075 2.06684 R3 2.68548 -0.00004 0.00000 -0.00064 -0.00065 2.68484 R4 2.68549 -0.00003 0.00000 -0.00072 -0.00070 2.68478 R5 2.61473 -0.00042 0.00000 -0.00079 -0.00082 2.61391 R6 2.04361 -0.00004 0.00000 0.00031 0.00031 2.04392 R7 2.63209 -0.00038 0.00000 -0.00017 -0.00019 2.63190 R8 4.34753 -0.00009 0.00000 -0.01272 -0.01272 4.33481 R9 2.04338 -0.00002 0.00000 -0.00017 -0.00017 2.04321 R10 2.63038 -0.00017 0.00000 0.00038 0.00039 2.63077 R11 4.35642 -0.00004 0.00000 0.00629 0.00628 4.36271 R12 2.61368 -0.00019 0.00000 0.00001 -0.00001 2.61367 R13 2.05771 -0.00001 0.00000 0.00013 0.00013 2.05784 R14 2.86248 -0.00004 0.00000 -0.00004 -0.00002 2.86245 R15 2.61327 -0.00010 0.00000 -0.00068 -0.00069 2.61258 R16 2.05784 0.00000 0.00000 -0.00007 -0.00007 2.05777 R17 2.86236 -0.00002 0.00000 -0.00003 -0.00001 2.86235 R18 2.66724 -0.00003 0.00000 0.00007 0.00005 2.66729 R19 2.05432 0.00003 0.00000 0.00003 0.00003 2.05435 R20 2.05434 0.00001 0.00000 -0.00013 -0.00013 2.05421 R21 2.07624 0.00000 0.00000 0.00013 0.00013 2.07637 R22 2.07577 0.00001 0.00000 -0.00026 -0.00026 2.07551 R23 2.94312 0.00003 0.00000 0.00043 0.00048 2.94360 R24 2.07528 0.00000 0.00000 0.00031 0.00031 2.07560 R25 2.07635 0.00000 0.00000 -0.00013 -0.00013 2.07622 A1 1.92871 -0.00008 0.00000 0.00001 0.00000 1.92871 A2 1.91655 0.00016 0.00000 0.00226 0.00231 1.91887 A3 1.91705 0.00015 0.00000 0.00141 0.00148 1.91853 A4 1.91303 0.00001 0.00000 -0.00072 -0.00065 1.91238 A5 1.91205 -0.00001 0.00000 -0.00012 -0.00006 1.91200 A6 1.87568 -0.00023 0.00000 -0.00292 -0.00317 1.87251 A7 2.21825 0.00008 0.00000 0.00059 0.00060 2.21885 A8 1.90365 -0.00004 0.00000 -0.00180 -0.00188 1.90177 A9 1.87002 0.00002 0.00000 0.00134 0.00131 1.87133 A10 2.02921 0.00000 0.00000 0.00310 0.00315 2.03236 A11 1.55017 -0.00004 0.00000 -0.00230 -0.00229 1.54788 A12 1.78581 -0.00007 0.00000 -0.00230 -0.00222 1.78359 A13 2.22007 0.00004 0.00000 0.00262 0.00262 2.22269 A14 1.90215 0.00011 0.00000 -0.00019 -0.00027 1.90189 A15 1.86619 0.00004 0.00000 -0.00059 -0.00063 1.86556 A16 2.03184 -0.00010 0.00000 0.00104 0.00108 2.03292 A17 1.54349 -0.00005 0.00000 0.00021 0.00022 1.54371 A18 1.79231 -0.00010 0.00000 -0.00657 -0.00651 1.78581 A19 1.85196 0.00015 0.00000 -0.00356 -0.00394 1.84802 A20 1.85297 -0.00003 0.00000 -0.00424 -0.00454 1.84843 A21 1.70113 0.00000 0.00000 -0.00073 -0.00070 1.70043 A22 1.73489 0.00000 0.00000 0.00017 0.00018 1.73507 A23 1.64737 -0.00001 0.00000 -0.00110 -0.00114 1.64623 A24 2.07779 -0.00004 0.00000 -0.00143 -0.00144 2.07635 A25 2.10296 0.00004 0.00000 0.00286 0.00283 2.10580 A26 2.02394 0.00001 0.00000 -0.00069 -0.00065 2.02328 A27 1.69777 -0.00003 0.00000 -0.00243 -0.00240 1.69536 A28 1.73915 0.00001 0.00000 -0.00067 -0.00066 1.73849 A29 1.63909 -0.00001 0.00000 0.00282 0.00278 1.64187 A30 2.07685 -0.00002 0.00000 0.00054 0.00052 2.07737 A31 2.10853 0.00003 0.00000 -0.00193 -0.00195 2.10657 A32 2.02247 0.00000 0.00000 0.00152 0.00156 2.02403 A33 2.06971 -0.00004 0.00000 -0.00004 -0.00005 2.06966 A34 2.09586 0.00002 0.00000 0.00073 0.00073 2.09659 A35 2.09026 0.00002 0.00000 -0.00005 -0.00005 2.09021 A36 2.06822 0.00004 0.00000 0.00015 0.00014 2.06835 A37 2.09749 -0.00001 0.00000 -0.00064 -0.00064 2.09685 A38 2.09077 -0.00003 0.00000 -0.00032 -0.00032 2.09045 A39 1.88735 0.00001 0.00000 -0.00180 -0.00177 1.88558 A40 1.92198 0.00000 0.00000 0.00112 0.00115 1.92312 A41 1.96898 -0.00003 0.00000 0.00053 0.00044 1.96941 A42 1.83765 -0.00001 0.00000 0.00058 0.00057 1.83822 A43 1.90577 0.00002 0.00000 -0.00055 -0.00053 1.90524 A44 1.93672 0.00001 0.00000 0.00005 0.00008 1.93680 A45 1.96952 -0.00004 0.00000 -0.00037 -0.00047 1.96905 A46 1.92375 0.00001 0.00000 -0.00150 -0.00147 1.92227 A47 1.88440 0.00001 0.00000 0.00206 0.00209 1.88649 A48 1.93642 0.00001 0.00000 -0.00009 -0.00006 1.93636 A49 1.90529 0.00003 0.00000 0.00070 0.00072 1.90601 A50 1.83902 -0.00001 0.00000 -0.00072 -0.00074 1.83828 D1 -1.83402 0.00003 0.00000 0.04254 0.04258 -1.79144 D2 2.32728 0.00003 0.00000 0.04155 0.04151 2.36880 D3 0.25062 0.00017 0.00000 0.04378 0.04378 0.29441 D4 1.82933 0.00001 0.00000 -0.03791 -0.03794 1.79139 D5 -2.33228 0.00000 0.00000 -0.03708 -0.03703 -2.36931 D6 -0.25500 -0.00012 0.00000 -0.03970 -0.03968 -0.29467 D7 -0.00064 0.00000 0.00000 0.00911 0.00912 0.00848 D8 -2.59086 -0.00006 0.00000 0.00218 0.00220 -2.58867 D9 1.76656 -0.00002 0.00000 0.01010 0.01009 1.77665 D10 2.58323 0.00008 0.00000 0.01362 0.01360 2.59683 D11 -0.00699 0.00002 0.00000 0.00668 0.00667 -0.00032 D12 -1.93275 0.00006 0.00000 0.01461 0.01457 -1.91818 D13 -1.77915 -0.00001 0.00000 0.01079 0.01081 -1.76834 D14 1.91381 -0.00006 0.00000 0.00385 0.00389 1.91770 D15 -0.01195 -0.00002 0.00000 0.01178 0.01179 -0.00016 D16 -0.15161 -0.00014 0.00000 -0.03115 -0.03112 -0.18273 D17 2.49985 -0.00004 0.00000 -0.02788 -0.02787 2.47197 D18 -2.12821 -0.00012 0.00000 -0.03088 -0.03083 -2.15904 D19 -0.98587 0.00003 0.00000 -0.01100 -0.01100 -0.99687 D20 -3.10127 0.00007 0.00000 -0.00935 -0.00935 -3.11062 D21 1.13565 0.00006 0.00000 -0.00842 -0.00845 1.12720 D22 3.05141 -0.00005 0.00000 -0.01106 -0.01106 3.04035 D23 0.93601 -0.00001 0.00000 -0.00941 -0.00941 0.92661 D24 -1.11026 -0.00002 0.00000 -0.00848 -0.00851 -1.11877 D25 1.01547 -0.00004 0.00000 -0.01350 -0.01357 1.00190 D26 -1.09992 0.00000 0.00000 -0.01185 -0.01192 -1.11184 D27 3.13699 0.00000 0.00000 -0.01092 -0.01102 3.12597 D28 0.16270 0.00009 0.00000 0.02058 0.02056 0.18325 D29 -2.49424 0.00000 0.00000 0.01387 0.01387 -2.48036 D30 2.13744 0.00014 0.00000 0.01675 0.01670 2.15415 D31 1.00634 0.00002 0.00000 -0.00987 -0.00986 0.99648 D32 3.12091 0.00000 0.00000 -0.01015 -0.01015 3.11076 D33 -1.11867 0.00000 0.00000 -0.00806 -0.00802 -1.12669 D34 -3.03232 0.00005 0.00000 -0.00713 -0.00713 -3.03944 D35 -0.91775 0.00003 0.00000 -0.00741 -0.00741 -0.92516 D36 1.12585 0.00003 0.00000 -0.00532 -0.00528 1.12057 D37 -0.99470 -0.00007 0.00000 -0.00655 -0.00650 -1.00120 D38 1.11986 -0.00010 0.00000 -0.00683 -0.00678 1.11308 D39 -3.11972 -0.00010 0.00000 -0.00474 -0.00465 -3.12437 D40 1.15485 -0.00003 0.00000 -0.00038 -0.00041 1.15444 D41 -1.74007 0.00001 0.00000 0.00334 0.00332 -1.73675 D42 2.98998 -0.00004 0.00000 -0.00103 -0.00104 2.98894 D43 0.09506 0.00000 0.00000 0.00269 0.00269 0.09775 D44 -0.58345 -0.00002 0.00000 0.00071 0.00072 -0.58272 D45 2.80482 0.00001 0.00000 0.00443 0.00445 2.80927 D46 -1.19800 0.00000 0.00000 -0.01703 -0.01703 -1.21503 D47 0.97765 -0.00001 0.00000 -0.01857 -0.01858 0.95907 D48 2.97790 -0.00002 0.00000 -0.01908 -0.01907 2.95882 D49 0.57052 0.00000 0.00000 -0.01801 -0.01801 0.55251 D50 2.74617 -0.00001 0.00000 -0.01955 -0.01956 2.72662 D51 -1.53676 -0.00002 0.00000 -0.02005 -0.02005 -1.55682 D52 -2.99019 0.00000 0.00000 -0.01653 -0.01652 -3.00671 D53 -0.81454 -0.00001 0.00000 -0.01807 -0.01807 -0.83261 D54 1.18571 -0.00001 0.00000 -0.01857 -0.01856 1.16714 D55 -1.14912 0.00003 0.00000 -0.00172 -0.00170 -1.15081 D56 1.74281 0.00001 0.00000 0.00113 0.00115 1.74396 D57 -2.98694 0.00004 0.00000 0.00039 0.00040 -2.98654 D58 -0.09502 0.00002 0.00000 0.00325 0.00325 -0.09177 D59 0.57855 0.00001 0.00000 -0.00032 -0.00034 0.57822 D60 -2.81271 -0.00001 0.00000 0.00253 0.00251 -2.81020 D61 -2.94370 -0.00004 0.00000 -0.01998 -0.01998 -2.96368 D62 -0.94437 -0.00005 0.00000 -0.01969 -0.01968 -0.96406 D63 1.22992 -0.00005 0.00000 -0.01838 -0.01838 1.21153 D64 1.57898 0.00000 0.00000 -0.01851 -0.01851 1.56047 D65 -2.70488 -0.00001 0.00000 -0.01822 -0.01821 -2.72309 D66 -0.53059 -0.00002 0.00000 -0.01691 -0.01691 -0.54750 D67 -1.15124 -0.00003 0.00000 -0.01901 -0.01902 -1.17026 D68 0.84808 -0.00004 0.00000 -0.01872 -0.01871 0.82937 D69 3.02237 -0.00004 0.00000 -0.01742 -0.01741 3.00496 D70 -0.00599 0.00001 0.00000 0.00804 0.00805 0.00205 D71 2.88990 -0.00002 0.00000 0.00429 0.00429 2.89419 D72 -2.89874 0.00003 0.00000 0.00509 0.00509 -2.89365 D73 -0.00284 0.00000 0.00000 0.00133 0.00133 -0.00151 D74 -0.02651 0.00002 0.00000 0.02409 0.02409 -0.00242 D75 -2.19522 0.00002 0.00000 0.02642 0.02643 -2.16880 D76 2.06882 0.00002 0.00000 0.02693 0.02692 2.09574 D77 -2.12555 0.00001 0.00000 0.02640 0.02641 -2.09914 D78 1.98892 0.00001 0.00000 0.02873 0.02875 2.01767 D79 -0.03022 0.00001 0.00000 0.02924 0.02924 -0.00098 D80 2.13969 0.00000 0.00000 0.02600 0.02599 2.16568 D81 -0.02902 0.00001 0.00000 0.02832 0.02832 -0.00070 D82 -2.04816 0.00000 0.00000 0.02884 0.02882 -2.01934 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.072854 0.001800 NO RMS Displacement 0.014884 0.001200 NO Predicted change in Energy=-2.200867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555272 0.004535 0.326478 2 6 0 0.758520 -0.694690 -0.824247 3 6 0 0.759013 0.688497 -0.833841 4 1 0 3.485545 0.000578 -0.269123 5 1 0 0.479313 -1.353127 -1.635635 6 1 0 0.474293 1.338923 -1.649266 7 1 0 2.784957 0.012227 1.395786 8 8 0 1.775793 -1.141836 0.015366 9 8 0 1.775865 1.146473 -0.000578 10 6 0 -1.126103 -1.365316 0.298404 11 6 0 -1.140804 1.367662 0.288330 12 6 0 -0.881134 0.712599 1.477791 13 6 0 -0.874651 -0.698843 1.483959 14 1 0 -0.982415 -2.444041 0.259099 15 1 0 -1.004970 2.446955 0.238992 16 1 0 -0.465582 1.257816 2.321518 17 1 0 -0.452950 -1.233018 2.331592 18 6 0 -2.087681 0.771013 -0.732314 19 1 0 -3.101660 1.128229 -0.505303 20 1 0 -1.860113 1.160627 -1.733663 21 6 0 -2.080814 -0.786643 -0.725372 22 1 0 -1.850431 -1.182724 -1.723587 23 1 0 -3.091042 -1.151511 -0.494231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245306 0.000000 3 C 2.245148 1.383220 0.000000 4 H 1.104611 2.868488 2.868121 0.000000 5 H 3.162710 1.081594 2.211183 3.568936 0.000000 6 H 3.164590 2.212922 1.081220 3.572618 2.692089 7 H 1.093725 3.087835 3.087560 1.806345 4.045948 8 O 1.420755 1.392743 2.259450 2.075885 2.109812 9 O 1.420726 2.259049 1.392142 2.075620 3.256142 10 C 3.928078 2.293881 3.008951 4.843042 2.513566 11 C 3.939612 3.016381 2.308644 4.856210 3.705282 12 C 3.692663 3.157263 2.834485 4.756740 3.976363 13 C 3.687664 2.827557 3.156860 4.751189 3.463116 14 H 4.302940 2.695315 3.746983 5.120337 2.629974 15 H 4.318379 3.756369 2.711970 5.138839 4.489760 16 H 3.830986 3.899556 3.432207 4.889118 4.834139 17 H 3.821180 3.422978 3.896285 4.878240 4.077062 18 C 4.823436 3.202748 2.849698 5.645260 3.452161 19 H 5.827128 4.280858 3.899499 6.687200 4.500905 20 H 5.007629 3.335637 2.809342 5.662742 3.435328 21 C 4.819299 2.842543 3.201940 5.640234 2.775560 22 H 5.002257 2.802431 3.332014 5.655822 2.337623 23 H 5.821586 3.890595 4.280641 6.680530 3.753783 6 7 8 9 10 6 H 0.000000 7 H 4.046188 0.000000 8 O 3.258691 2.062967 0.000000 9 O 2.109336 2.062672 2.288365 0.000000 10 C 3.696971 4.289319 2.924218 3.849661 0.000000 11 C 2.522627 4.298286 3.857282 2.939277 2.733036 12 C 3.465250 3.733292 3.554839 3.071395 2.401810 13 C 3.973568 3.729091 3.062329 3.554472 1.383096 14 H 4.480477 4.638793 3.059878 4.535122 1.088963 15 H 2.642248 4.650766 4.545555 3.079236 3.814658 16 H 4.081307 3.602010 4.012534 3.229336 3.377883 17 H 4.829274 3.593105 3.215667 4.008567 2.145808 18 C 2.779754 5.370956 4.375436 3.950113 2.559475 19 H 3.760383 6.285846 5.404982 4.903603 3.281240 20 H 2.342726 5.717425 4.645454 4.027917 3.323921 21 C 3.449664 5.367796 3.943129 4.374499 1.514745 22 H 3.430535 5.713600 4.021832 4.641546 2.155560 23 H 4.499776 6.281227 4.893451 5.404740 2.129547 11 12 13 14 15 11 C 0.000000 12 C 1.382517 0.000000 13 C 2.402250 1.411470 0.000000 14 H 3.815104 3.385239 2.134857 0.000000 15 H 1.088926 2.134936 3.385701 4.891090 0.000000 16 H 2.145190 1.087115 2.167338 4.269008 2.458028 17 H 3.378105 2.167427 1.087040 2.458076 4.269180 18 C 1.514688 2.518677 2.922975 3.541339 2.219117 19 H 2.128882 3.006018 3.500703 4.223343 2.586333 20 H 2.156090 3.387117 3.844717 4.211305 2.505449 21 C 2.559735 2.922479 2.518667 2.218701 3.541694 22 H 3.325034 3.844556 3.387424 2.505079 4.212018 23 H 3.280558 3.499639 3.005085 2.585430 4.223538 16 17 18 19 20 16 H 0.000000 17 H 2.490886 0.000000 18 C 3.492001 4.009489 0.000000 19 H 3.867378 4.543030 1.098768 0.000000 20 H 4.289364 4.923001 1.098310 1.746813 0.000000 21 C 4.009030 3.492022 1.557687 2.181122 2.203910 22 H 4.923100 4.289518 2.203633 2.896600 2.343393 23 H 4.541623 3.866710 2.181631 2.279792 2.897820 21 22 23 21 C 0.000000 22 H 1.098358 0.000000 23 H 1.098688 1.746828 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585672 0.002656 0.210030 2 6 0 0.754954 -0.692834 -0.888225 3 6 0 0.755797 0.690373 -0.894186 4 1 0 3.497696 -0.000079 -0.413164 5 1 0 0.451278 -1.349014 -1.692622 6 1 0 0.447093 1.343064 -1.699006 7 1 0 2.847270 0.007430 1.271999 8 8 0 1.796700 -1.142589 -0.080624 9 8 0 1.797350 1.145754 -0.090536 10 6 0 -1.095524 -1.365709 0.288575 11 6 0 -1.109260 1.367292 0.286145 12 6 0 -0.814399 0.708984 1.465569 13 6 0 -0.808385 -0.702472 1.467822 14 1 0 -0.953575 -2.444381 0.242145 15 1 0 -0.974466 2.446660 0.235605 16 1 0 -0.373523 1.251807 2.297909 17 1 0 -0.361744 -1.239049 2.301040 18 6 0 -2.086543 0.773708 -0.707262 19 1 0 -3.093106 1.130709 -0.449056 20 1 0 -1.888875 1.165884 -1.713945 21 6 0 -2.080189 -0.783964 -0.704631 22 1 0 -1.879977 -1.177490 -1.710336 23 1 0 -3.083213 -1.149056 -0.444311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530899 0.9994155 0.9277632 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1741508825 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001223 -0.000206 -0.000140 Ang= -0.14 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583141 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052083 -0.000105015 0.000094322 2 6 -0.000250689 -0.000112034 -0.000281772 3 6 0.000036366 -0.000074486 0.000003919 4 1 -0.000154464 0.000013007 -0.000090632 5 1 0.000024538 0.000008408 0.000072220 6 1 0.000037544 0.000011192 -0.000049788 7 1 -0.000060955 -0.000019030 -0.000036648 8 8 0.000405399 0.000141976 0.000050812 9 8 0.000119234 0.000193754 0.000160794 10 6 -0.000094958 -0.000004035 0.000188278 11 6 0.000021124 -0.000107664 -0.000076041 12 6 -0.000035841 0.000006329 0.000055954 13 6 -0.000144975 -0.000018958 -0.000098496 14 1 0.000019389 0.000009882 -0.000018547 15 1 0.000006058 -0.000012793 -0.000008946 16 1 0.000050750 -0.000001832 -0.000023160 17 1 -0.000009786 -0.000002692 0.000007784 18 6 0.000000224 0.000006636 0.000094057 19 1 0.000001243 0.000019003 -0.000032925 20 1 0.000019887 0.000010397 0.000008670 21 6 0.000079371 0.000021140 -0.000060116 22 1 -0.000026184 0.000002377 0.000000882 23 1 0.000008809 0.000014442 0.000039377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405399 RMS 0.000094990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179619 RMS 0.000045835 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04010 0.00046 0.00161 0.00332 0.00445 Eigenvalues --- 0.01412 0.01423 0.01587 0.01597 0.02194 Eigenvalues --- 0.02379 0.02478 0.02539 0.02932 0.03074 Eigenvalues --- 0.03644 0.04066 0.04258 0.04573 0.04673 Eigenvalues --- 0.04774 0.05260 0.05581 0.05947 0.07102 Eigenvalues --- 0.07299 0.08333 0.08402 0.08528 0.08914 Eigenvalues --- 0.09884 0.10317 0.10463 0.11567 0.11756 Eigenvalues --- 0.11805 0.13054 0.14809 0.18376 0.18385 Eigenvalues --- 0.24437 0.25018 0.26056 0.27316 0.28307 Eigenvalues --- 0.32106 0.32242 0.32275 0.32303 0.32620 Eigenvalues --- 0.33218 0.33535 0.34758 0.35162 0.35351 Eigenvalues --- 0.35438 0.35640 0.36102 0.36161 0.37121 Eigenvalues --- 0.38654 0.40988 0.44224 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.60270 0.58464 -0.15120 0.14847 0.13084 D29 R5 D44 D59 D49 1 -0.12684 -0.12438 0.11082 -0.10704 -0.10661 RFO step: Lambda0=7.014649384D-08 Lambda=-6.91989374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396291 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08741 -0.00008 0.00000 -0.00020 -0.00020 2.08721 R2 2.06684 -0.00005 0.00000 -0.00022 -0.00022 2.06662 R3 2.68484 -0.00017 0.00000 -0.00052 -0.00052 2.68432 R4 2.68478 -0.00004 0.00000 -0.00030 -0.00030 2.68449 R5 2.61391 0.00006 0.00000 0.00050 0.00050 2.61441 R6 2.04392 -0.00007 0.00000 -0.00036 -0.00036 2.04356 R7 2.63190 0.00018 0.00000 0.00008 0.00008 2.63198 R8 4.33481 0.00014 0.00000 0.01506 0.01506 4.34986 R9 2.04321 0.00003 0.00000 0.00038 0.00038 2.04359 R10 2.63077 0.00015 0.00000 0.00151 0.00151 2.63228 R11 4.36271 -0.00003 0.00000 -0.01647 -0.01647 4.34623 R12 2.61367 -0.00009 0.00000 -0.00060 -0.00060 2.61308 R13 2.05784 -0.00001 0.00000 -0.00007 -0.00007 2.05777 R14 2.86245 -0.00002 0.00000 -0.00025 -0.00025 2.86221 R15 2.61258 -0.00001 0.00000 0.00061 0.00061 2.61319 R16 2.05777 -0.00001 0.00000 0.00001 0.00001 2.05778 R17 2.86235 -0.00008 0.00000 -0.00006 -0.00006 2.86229 R18 2.66729 -0.00001 0.00000 -0.00015 -0.00015 2.66714 R19 2.05435 0.00000 0.00000 -0.00008 -0.00008 2.05427 R20 2.05421 0.00000 0.00000 0.00007 0.00007 2.05428 R21 2.07637 0.00000 0.00000 -0.00008 -0.00008 2.07629 R22 2.07551 0.00000 0.00000 -0.00002 -0.00002 2.07548 R23 2.94360 -0.00002 0.00000 -0.00007 -0.00007 2.94353 R24 2.07560 -0.00001 0.00000 -0.00003 -0.00003 2.07557 R25 2.07622 0.00000 0.00000 0.00007 0.00007 2.07629 A1 1.92871 0.00011 0.00000 0.00125 0.00125 1.92996 A2 1.91887 -0.00007 0.00000 -0.00093 -0.00093 1.91794 A3 1.91853 -0.00011 0.00000 -0.00063 -0.00063 1.91790 A4 1.91238 -0.00005 0.00000 -0.00018 -0.00018 1.91220 A5 1.91200 -0.00001 0.00000 0.00032 0.00032 1.91232 A6 1.87251 0.00014 0.00000 0.00013 0.00013 1.87263 A7 2.21885 0.00004 0.00000 0.00202 0.00201 2.22086 A8 1.90177 -0.00010 0.00000 -0.00029 -0.00029 1.90148 A9 1.87133 -0.00003 0.00000 -0.00360 -0.00360 1.86773 A10 2.03236 0.00002 0.00000 0.00023 0.00023 2.03259 A11 1.54788 0.00001 0.00000 -0.00171 -0.00171 1.54617 A12 1.78359 0.00011 0.00000 0.00217 0.00217 1.78576 A13 2.22269 -0.00001 0.00000 -0.00207 -0.00208 2.22061 A14 1.90189 0.00006 0.00000 -0.00029 -0.00030 1.90159 A15 1.86556 -0.00001 0.00000 0.00347 0.00347 1.86903 A16 2.03292 -0.00004 0.00000 -0.00031 -0.00032 2.03260 A17 1.54371 0.00000 0.00000 0.00269 0.00270 1.54641 A18 1.78581 -0.00002 0.00000 -0.00155 -0.00155 1.78426 A19 1.84802 0.00001 0.00000 -0.00046 -0.00047 1.84755 A20 1.84843 -0.00011 0.00000 -0.00108 -0.00108 1.84734 A21 1.70043 0.00004 0.00000 -0.00227 -0.00227 1.69815 A22 1.73507 0.00000 0.00000 0.00155 0.00155 1.73662 A23 1.64623 -0.00005 0.00000 -0.00343 -0.00343 1.64280 A24 2.07635 0.00000 0.00000 0.00064 0.00064 2.07699 A25 2.10580 -0.00002 0.00000 0.00089 0.00087 2.10667 A26 2.02328 0.00002 0.00000 0.00023 0.00023 2.02351 A27 1.69536 0.00005 0.00000 0.00344 0.00344 1.69880 A28 1.73849 -0.00004 0.00000 -0.00226 -0.00226 1.73623 A29 1.64187 0.00000 0.00000 0.00322 0.00322 1.64509 A30 2.07737 0.00001 0.00000 -0.00042 -0.00042 2.07695 A31 2.10657 0.00000 0.00000 -0.00109 -0.00110 2.10547 A32 2.02403 -0.00001 0.00000 -0.00034 -0.00034 2.02369 A33 2.06966 -0.00003 0.00000 -0.00092 -0.00091 2.06875 A34 2.09659 0.00001 0.00000 0.00027 0.00027 2.09686 A35 2.09021 0.00002 0.00000 0.00012 0.00012 2.09033 A36 2.06835 0.00003 0.00000 0.00076 0.00076 2.06911 A37 2.09685 -0.00002 0.00000 -0.00036 -0.00036 2.09650 A38 2.09045 -0.00002 0.00000 -0.00023 -0.00023 2.09022 A39 1.88558 0.00000 0.00000 -0.00005 -0.00005 1.88553 A40 1.92312 -0.00002 0.00000 -0.00011 -0.00011 1.92301 A41 1.96941 0.00001 0.00000 -0.00019 -0.00020 1.96921 A42 1.83822 -0.00001 0.00000 0.00021 0.00020 1.83842 A43 1.90524 0.00000 0.00000 0.00032 0.00032 1.90556 A44 1.93680 0.00001 0.00000 -0.00013 -0.00013 1.93666 A45 1.96905 0.00000 0.00000 0.00008 0.00008 1.96913 A46 1.92227 0.00002 0.00000 0.00016 0.00016 1.92244 A47 1.88649 -0.00002 0.00000 -0.00006 -0.00006 1.88642 A48 1.93636 0.00000 0.00000 0.00028 0.00028 1.93664 A49 1.90601 0.00000 0.00000 -0.00028 -0.00028 1.90573 A50 1.83828 0.00001 0.00000 -0.00021 -0.00021 1.83807 D1 -1.79144 0.00007 0.00000 0.00708 0.00708 -1.78436 D2 2.36880 0.00002 0.00000 0.00624 0.00624 2.37503 D3 0.29441 -0.00002 0.00000 0.00588 0.00588 0.30028 D4 1.79139 -0.00008 0.00000 -0.00680 -0.00680 1.78459 D5 -2.36931 -0.00002 0.00000 -0.00545 -0.00545 -2.37476 D6 -0.29467 -0.00001 0.00000 -0.00541 -0.00541 -0.30008 D7 0.00848 0.00001 0.00000 -0.00844 -0.00844 0.00004 D8 -2.58867 0.00000 0.00000 -0.00313 -0.00314 -2.59180 D9 1.77665 0.00000 0.00000 -0.00287 -0.00288 1.77378 D10 2.59683 -0.00007 0.00000 -0.00472 -0.00471 2.59212 D11 -0.00032 -0.00008 0.00000 0.00059 0.00059 0.00027 D12 -1.91818 -0.00008 0.00000 0.00085 0.00085 -1.91734 D13 -1.76834 0.00000 0.00000 -0.00408 -0.00407 -1.77241 D14 1.91770 -0.00001 0.00000 0.00123 0.00123 1.91893 D15 -0.00016 -0.00001 0.00000 0.00149 0.00149 0.00133 D16 -0.18273 0.00007 0.00000 -0.00389 -0.00389 -0.18662 D17 2.47197 0.00002 0.00000 0.00004 0.00004 2.47202 D18 -2.15904 0.00009 0.00000 -0.00074 -0.00074 -2.15978 D19 -0.99687 0.00004 0.00000 -0.00071 -0.00071 -0.99758 D20 -3.11062 0.00003 0.00000 -0.00115 -0.00114 -3.11176 D21 1.12720 0.00002 0.00000 -0.00087 -0.00087 1.12633 D22 3.04035 -0.00001 0.00000 -0.00143 -0.00143 3.03892 D23 0.92661 -0.00002 0.00000 -0.00187 -0.00187 0.92474 D24 -1.11877 -0.00003 0.00000 -0.00159 -0.00159 -1.12036 D25 1.00190 -0.00004 0.00000 -0.00145 -0.00145 1.00045 D26 -1.11184 -0.00005 0.00000 -0.00189 -0.00189 -1.11373 D27 3.12597 -0.00006 0.00000 -0.00161 -0.00161 3.12436 D28 0.18325 0.00003 0.00000 0.00292 0.00292 0.18617 D29 -2.48036 0.00002 0.00000 0.00819 0.00820 -2.47216 D30 2.15415 0.00004 0.00000 0.00599 0.00598 2.16013 D31 0.99648 0.00000 0.00000 -0.00102 -0.00102 0.99546 D32 3.11076 0.00002 0.00000 -0.00108 -0.00108 3.10968 D33 -1.12669 0.00000 0.00000 -0.00108 -0.00108 -1.12778 D34 -3.03944 -0.00001 0.00000 -0.00151 -0.00150 -3.04095 D35 -0.92516 0.00000 0.00000 -0.00157 -0.00157 -0.92673 D36 1.12057 -0.00002 0.00000 -0.00157 -0.00157 1.11900 D37 -1.00120 -0.00005 0.00000 -0.00133 -0.00133 -1.00253 D38 1.11308 -0.00004 0.00000 -0.00139 -0.00139 1.11169 D39 -3.12437 -0.00006 0.00000 -0.00139 -0.00139 -3.12577 D40 1.15444 -0.00005 0.00000 -0.00272 -0.00272 1.15173 D41 -1.73675 -0.00003 0.00000 -0.00344 -0.00344 -1.74018 D42 2.98894 -0.00002 0.00000 -0.00209 -0.00209 2.98685 D43 0.09775 0.00000 0.00000 -0.00281 -0.00281 0.09494 D44 -0.58272 -0.00002 0.00000 0.00256 0.00256 -0.58016 D45 2.80927 0.00001 0.00000 0.00184 0.00184 2.81111 D46 -1.21503 -0.00002 0.00000 -0.00148 -0.00148 -1.21652 D47 0.95907 -0.00001 0.00000 -0.00093 -0.00093 0.95814 D48 2.95882 0.00000 0.00000 -0.00113 -0.00113 2.95769 D49 0.55251 0.00000 0.00000 -0.00611 -0.00611 0.54640 D50 2.72662 0.00001 0.00000 -0.00556 -0.00557 2.72105 D51 -1.55682 0.00002 0.00000 -0.00576 -0.00576 -1.56258 D52 -3.00671 0.00000 0.00000 -0.00151 -0.00151 -3.00822 D53 -0.83261 0.00001 0.00000 -0.00096 -0.00096 -0.83357 D54 1.16714 0.00002 0.00000 -0.00116 -0.00116 1.16598 D55 -1.15081 -0.00003 0.00000 -0.00217 -0.00217 -1.15298 D56 1.74396 -0.00004 0.00000 -0.00451 -0.00451 1.73945 D57 -2.98654 -0.00001 0.00000 -0.00148 -0.00148 -2.98803 D58 -0.09177 -0.00002 0.00000 -0.00382 -0.00382 -0.09559 D59 0.57822 0.00000 0.00000 0.00353 0.00353 0.58175 D60 -2.81020 0.00000 0.00000 0.00119 0.00119 -2.80901 D61 -2.96368 0.00005 0.00000 -0.00097 -0.00097 -2.96465 D62 -0.96406 0.00004 0.00000 -0.00081 -0.00081 -0.96487 D63 1.21153 0.00004 0.00000 -0.00121 -0.00121 1.21032 D64 1.56047 -0.00001 0.00000 -0.00680 -0.00680 1.55367 D65 -2.72309 -0.00003 0.00000 -0.00664 -0.00664 -2.72973 D66 -0.54750 -0.00002 0.00000 -0.00704 -0.00704 -0.55454 D67 -1.17026 0.00000 0.00000 -0.00192 -0.00192 -1.17218 D68 0.82937 -0.00001 0.00000 -0.00177 -0.00177 0.82761 D69 3.00496 -0.00001 0.00000 -0.00216 -0.00216 3.00279 D70 0.00205 0.00002 0.00000 -0.00127 -0.00127 0.00078 D71 2.89419 0.00000 0.00000 -0.00057 -0.00057 2.89362 D72 -2.89365 0.00003 0.00000 0.00104 0.00104 -2.89260 D73 -0.00151 0.00001 0.00000 0.00174 0.00174 0.00023 D74 -0.00242 0.00002 0.00000 0.00770 0.00770 0.00528 D75 -2.16880 0.00000 0.00000 0.00721 0.00721 -2.16159 D76 2.09574 -0.00001 0.00000 0.00747 0.00747 2.10321 D77 -2.09914 0.00001 0.00000 0.00767 0.00767 -2.09147 D78 2.01767 -0.00002 0.00000 0.00718 0.00718 2.02485 D79 -0.00098 -0.00002 0.00000 0.00744 0.00744 0.00647 D80 2.16568 0.00001 0.00000 0.00731 0.00731 2.17299 D81 -0.00070 -0.00002 0.00000 0.00682 0.00682 0.00612 D82 -2.01934 -0.00002 0.00000 0.00708 0.00708 -2.01226 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.014827 0.001800 NO RMS Displacement 0.003965 0.001200 NO Predicted change in Energy=-3.431851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556678 0.008327 0.324987 2 6 0 0.760699 -0.694997 -0.823299 3 6 0 0.756773 0.688461 -0.831135 4 1 0 3.482848 0.007383 -0.276795 5 1 0 0.481699 -1.354898 -1.633311 6 1 0 0.473963 1.337338 -1.648720 7 1 0 2.792164 0.015024 1.392920 8 8 0 1.778854 -1.139581 0.016672 9 8 0 1.772664 1.148498 0.003502 10 6 0 -1.132052 -1.367517 0.300851 11 6 0 -1.135990 1.365217 0.286504 12 6 0 -0.880836 0.711213 1.477900 13 6 0 -0.879315 -0.700157 1.485264 14 1 0 -0.990261 -2.446478 0.262150 15 1 0 -0.997693 2.444166 0.236400 16 1 0 -0.463170 1.255772 2.320951 17 1 0 -0.460650 -1.234887 2.334102 18 6 0 -2.086531 0.770860 -0.732026 19 1 0 -3.099332 1.129174 -0.501725 20 1 0 -1.861122 1.161145 -1.733589 21 6 0 -2.081213 -0.786769 -0.726711 22 1 0 -1.846989 -1.182300 -1.724233 23 1 0 -3.092968 -1.150613 -0.500503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244719 0.000000 3 C 2.244739 1.383486 0.000000 4 H 1.104506 2.863930 2.864026 0.000000 5 H 3.162096 1.081403 2.212345 3.564105 0.000000 6 H 3.162197 2.212221 1.081420 3.564316 2.692291 7 H 1.093609 3.089110 3.089134 1.806946 4.046358 8 O 1.420479 1.392784 2.259461 2.074908 2.109839 9 O 1.420570 2.259678 1.392942 2.074955 3.257720 10 C 3.937036 2.301847 3.012656 4.849879 2.518994 11 C 3.934263 3.012237 2.299928 4.847132 3.701571 12 C 3.693204 3.157147 2.830887 4.755636 3.975544 13 C 3.695164 2.831808 3.157649 4.757513 3.465048 14 H 4.314023 2.704024 3.751699 5.130361 2.636472 15 H 4.309839 3.750900 2.701904 5.126064 4.485232 16 H 3.828769 3.897391 3.427207 4.886493 4.831621 17 H 3.832283 3.428170 3.898732 4.889908 4.079557 18 C 4.822667 3.203715 2.846224 5.639869 3.453544 19 H 5.824963 4.281455 3.895162 6.680876 4.502764 20 H 5.008361 3.338838 2.809133 5.657865 3.439381 21 C 4.821646 2.845034 3.200214 5.638428 2.777267 22 H 5.000918 2.801640 3.328205 5.649565 2.336845 23 H 5.826068 3.893910 4.279254 6.680745 3.755426 6 7 8 9 10 6 H 0.000000 7 H 4.046497 0.000000 8 O 3.257515 2.062515 0.000000 9 O 2.110005 2.062674 2.288125 0.000000 10 C 3.700858 4.301570 2.933613 3.854364 0.000000 11 C 2.517503 4.298554 3.852680 2.930414 2.732774 12 C 3.464573 3.739362 3.554515 3.066942 2.402015 13 C 3.975501 3.741626 3.068505 3.556141 1.382780 14 H 4.484712 4.652351 3.071846 4.541421 1.088926 15 H 2.635246 4.647718 4.538804 3.067226 3.814595 16 H 4.079603 3.605259 4.009251 3.221961 3.377848 17 H 4.832464 3.609557 3.224119 4.012469 2.145339 18 C 2.778014 5.374788 4.376247 3.946771 2.559399 19 H 3.758640 6.288142 5.404877 4.898161 3.278382 20 H 2.343261 5.722038 4.648245 4.027660 3.326353 21 C 3.448312 5.374524 3.946798 4.373881 1.514615 22 H 3.426528 5.715940 4.022352 4.638920 2.155552 23 H 4.497921 6.291147 4.899209 5.405026 2.129415 11 12 13 14 15 11 C 0.000000 12 C 1.382841 0.000000 13 C 2.401807 1.411390 0.000000 14 H 3.814557 3.385415 2.134937 0.000000 15 H 1.088930 2.134971 3.385327 4.890718 0.000000 16 H 2.145610 1.087072 2.167304 4.268858 2.458322 17 H 3.377762 2.167243 1.087079 2.457931 4.268981 18 C 1.514658 2.518140 2.921923 3.541392 2.218867 19 H 2.128787 3.002554 3.496148 4.221016 2.586682 20 H 2.155977 3.387781 3.845700 4.213825 2.504498 21 C 2.559510 2.923211 2.518908 2.218706 3.541262 22 H 3.322412 3.843501 3.386699 2.505564 4.209114 23 H 3.283068 3.503427 3.007731 2.585011 4.225593 16 17 18 19 20 16 H 0.000000 17 H 2.490695 0.000000 18 C 3.491577 4.008447 0.000000 19 H 3.864308 4.537988 1.098723 0.000000 20 H 4.289816 4.924266 1.098299 1.746905 0.000000 21 C 4.009773 3.492221 1.557647 2.181289 2.203772 22 H 4.921653 4.288914 2.203790 2.899276 2.343506 23 H 4.546112 3.869261 2.181416 2.279795 2.895197 21 22 23 21 C 0.000000 22 H 1.098343 0.000000 23 H 1.098727 1.746706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587236 0.000518 0.207931 2 6 0 0.755952 -0.692809 -0.889547 3 6 0 0.755294 0.690676 -0.890489 4 1 0 3.494993 0.000357 -0.421284 5 1 0 0.451186 -1.348010 -1.694073 6 1 0 0.449807 1.344281 -1.696062 7 1 0 2.854564 0.001346 1.268362 8 8 0 1.797639 -1.143987 -0.082595 9 8 0 1.796848 1.144137 -0.084371 10 6 0 -1.104036 -1.366395 0.287410 11 6 0 -1.101486 1.366378 0.286568 12 6 0 -0.812478 0.705855 1.466582 13 6 0 -0.814309 -0.705533 1.466987 14 1 0 -0.966197 -2.445485 0.239203 15 1 0 -0.962019 2.445230 0.237633 16 1 0 -0.368414 1.245221 2.299418 17 1 0 -0.371805 -1.245471 2.300293 18 6 0 -2.083558 0.779358 -0.705970 19 1 0 -3.088110 1.138935 -0.443724 20 1 0 -1.887210 1.174077 -1.711905 21 6 0 -2.082025 -0.778287 -0.708443 22 1 0 -1.878734 -1.169413 -1.714450 23 1 0 -3.087481 -1.140838 -0.453857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533688 0.9990997 0.9274795 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1479362414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001205 0.000184 0.000858 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586236 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007363 0.000048534 -0.000015576 2 6 0.000045092 0.000073308 0.000023242 3 6 -0.000041145 0.000006278 0.000019056 4 1 0.000009267 -0.000004084 -0.000000598 5 1 -0.000015397 -0.000007303 0.000013119 6 1 0.000023680 -0.000002158 -0.000003382 7 1 -0.000011758 0.000007476 -0.000013939 8 8 -0.000041974 -0.000062120 0.000021860 9 8 0.000005480 -0.000033434 -0.000013240 10 6 0.000041820 0.000006983 -0.000047484 11 6 0.000006763 -0.000014637 0.000006378 12 6 -0.000028577 0.000001105 -0.000006745 13 6 0.000007997 -0.000006768 0.000009278 14 1 0.000003856 -0.000002192 0.000007071 15 1 0.000011165 -0.000004324 -0.000001572 16 1 0.000006809 -0.000001123 -0.000003391 17 1 -0.000007804 -0.000003640 0.000005922 18 6 -0.000005583 -0.000003046 0.000022761 19 1 -0.000004991 0.000005623 -0.000016436 20 1 0.000014449 -0.000003780 0.000001736 21 6 -0.000001786 -0.000002589 -0.000019464 22 1 -0.000013843 -0.000006664 -0.000002719 23 1 0.000003844 0.000008555 0.000014122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073308 RMS 0.000020668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035162 RMS 0.000009048 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04014 0.00063 0.00156 0.00352 0.00428 Eigenvalues --- 0.01412 0.01423 0.01583 0.01596 0.02195 Eigenvalues --- 0.02379 0.02479 0.02539 0.02940 0.03076 Eigenvalues --- 0.03644 0.04066 0.04258 0.04574 0.04674 Eigenvalues --- 0.04775 0.05260 0.05581 0.05953 0.07102 Eigenvalues --- 0.07299 0.08333 0.08402 0.08529 0.08914 Eigenvalues --- 0.09885 0.10317 0.10463 0.11567 0.11755 Eigenvalues --- 0.11804 0.13055 0.14808 0.18377 0.18385 Eigenvalues --- 0.24436 0.25018 0.26045 0.27314 0.28296 Eigenvalues --- 0.32105 0.32240 0.32258 0.32298 0.32618 Eigenvalues --- 0.33217 0.33535 0.34758 0.35162 0.35351 Eigenvalues --- 0.35438 0.35640 0.36102 0.36161 0.37120 Eigenvalues --- 0.38652 0.40984 0.44223 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.59975 -0.58765 0.15059 -0.14904 -0.13071 D29 R5 D44 D59 D45 1 0.12877 0.12433 -0.11015 0.10783 -0.10540 RFO step: Lambda0=1.314188863D-08 Lambda=-4.77136831D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135041 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08721 0.00001 0.00000 0.00005 0.00005 2.08726 R2 2.06662 -0.00002 0.00000 -0.00007 -0.00007 2.06655 R3 2.68432 0.00003 0.00000 0.00009 0.00009 2.68440 R4 2.68449 -0.00004 0.00000 -0.00009 -0.00009 2.68439 R5 2.61441 -0.00002 0.00000 -0.00013 -0.00013 2.61428 R6 2.04356 0.00000 0.00000 0.00002 0.00002 2.04358 R7 2.63198 -0.00001 0.00000 0.00014 0.00014 2.63212 R8 4.34986 -0.00003 0.00000 -0.00164 -0.00164 4.34822 R9 2.04359 0.00000 0.00000 -0.00003 -0.00003 2.04356 R10 2.63228 -0.00003 0.00000 -0.00014 -0.00014 2.63214 R11 4.34623 -0.00001 0.00000 0.00212 0.00212 4.34835 R12 2.61308 0.00000 0.00000 0.00002 0.00002 2.61310 R13 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R14 2.86221 0.00000 0.00000 0.00005 0.00005 2.86226 R15 2.61319 -0.00001 0.00000 -0.00015 -0.00015 2.61305 R16 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R17 2.86229 -0.00001 0.00000 -0.00004 -0.00004 2.86225 R18 2.66714 0.00000 0.00000 0.00005 0.00005 2.66720 R19 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R20 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R21 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.07548 0.00000 0.00000 0.00003 0.00003 2.07551 R23 2.94353 -0.00001 0.00000 0.00001 0.00001 2.94354 R24 2.07557 0.00000 0.00000 -0.00003 -0.00003 2.07554 R25 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 A1 1.92996 0.00000 0.00000 0.00006 0.00006 1.93002 A2 1.91794 0.00000 0.00000 0.00005 0.00005 1.91799 A3 1.91790 0.00001 0.00000 0.00010 0.00010 1.91800 A4 1.91220 0.00000 0.00000 -0.00003 -0.00003 1.91217 A5 1.91232 -0.00002 0.00000 -0.00013 -0.00013 1.91219 A6 1.87263 0.00001 0.00000 -0.00006 -0.00006 1.87258 A7 2.22086 0.00000 0.00000 -0.00013 -0.00013 2.22073 A8 1.90148 0.00002 0.00000 0.00008 0.00008 1.90156 A9 1.86773 0.00002 0.00000 0.00062 0.00062 1.86835 A10 2.03259 -0.00001 0.00000 0.00003 0.00003 2.03262 A11 1.54617 -0.00002 0.00000 0.00002 0.00002 1.54618 A12 1.78576 -0.00002 0.00000 -0.00071 -0.00071 1.78505 A13 2.22061 0.00000 0.00000 0.00021 0.00021 2.22082 A14 1.90159 0.00000 0.00000 -0.00007 -0.00007 1.90152 A15 1.86903 -0.00001 0.00000 -0.00061 -0.00061 1.86842 A16 2.03260 -0.00001 0.00000 0.00017 0.00017 2.03277 A17 1.54641 0.00001 0.00000 -0.00027 -0.00027 1.54613 A18 1.78426 0.00001 0.00000 0.00039 0.00040 1.78466 A19 1.84755 -0.00003 0.00000 -0.00037 -0.00037 1.84718 A20 1.84734 0.00000 0.00000 -0.00014 -0.00014 1.84720 A21 1.69815 0.00000 0.00000 0.00028 0.00028 1.69843 A22 1.73662 0.00000 0.00000 -0.00023 -0.00023 1.73640 A23 1.64280 0.00000 0.00000 0.00088 0.00088 1.64368 A24 2.07699 -0.00001 0.00000 -0.00004 -0.00004 2.07694 A25 2.10667 0.00000 0.00000 -0.00044 -0.00044 2.10623 A26 2.02351 0.00000 0.00000 0.00009 0.00010 2.02361 A27 1.69880 0.00000 0.00000 -0.00034 -0.00034 1.69847 A28 1.73623 -0.00001 0.00000 0.00018 0.00018 1.73640 A29 1.64509 0.00000 0.00000 -0.00091 -0.00091 1.64418 A30 2.07695 0.00000 0.00000 0.00002 0.00002 2.07697 A31 2.10547 0.00000 0.00000 0.00045 0.00045 2.10592 A32 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02367 A33 2.06875 0.00000 0.00000 0.00017 0.00017 2.06892 A34 2.09686 0.00000 0.00000 -0.00014 -0.00014 2.09672 A35 2.09033 0.00000 0.00000 -0.00007 -0.00007 2.09025 A36 2.06911 -0.00001 0.00000 -0.00014 -0.00014 2.06898 A37 2.09650 0.00000 0.00000 0.00014 0.00014 2.09663 A38 2.09022 0.00000 0.00000 0.00004 0.00004 2.09026 A39 1.88553 0.00000 0.00000 0.00030 0.00030 1.88584 A40 1.92301 0.00000 0.00000 -0.00019 -0.00019 1.92282 A41 1.96921 0.00000 0.00000 -0.00001 -0.00001 1.96921 A42 1.83842 0.00000 0.00000 -0.00012 -0.00012 1.83830 A43 1.90556 0.00000 0.00000 0.00004 0.00004 1.90560 A44 1.93666 0.00000 0.00000 -0.00002 -0.00002 1.93665 A45 1.96913 -0.00001 0.00000 0.00004 0.00003 1.96916 A46 1.92244 0.00000 0.00000 0.00020 0.00021 1.92264 A47 1.88642 0.00000 0.00000 -0.00032 -0.00032 1.88610 A48 1.93664 0.00000 0.00000 0.00002 0.00002 1.93666 A49 1.90573 0.00000 0.00000 -0.00008 -0.00008 1.90565 A50 1.83807 0.00000 0.00000 0.00014 0.00014 1.83821 D1 -1.78436 0.00000 0.00000 0.00130 0.00130 -1.78306 D2 2.37503 0.00000 0.00000 0.00121 0.00121 2.37625 D3 0.30028 0.00001 0.00000 0.00141 0.00141 0.30170 D4 1.78459 0.00000 0.00000 -0.00154 -0.00154 1.78305 D5 -2.37476 0.00000 0.00000 -0.00148 -0.00148 -2.37624 D6 -0.30008 -0.00001 0.00000 -0.00162 -0.00162 -0.30170 D7 0.00004 -0.00002 0.00000 0.00038 0.00038 0.00042 D8 -2.59180 0.00000 0.00000 -0.00027 -0.00027 -2.59207 D9 1.77378 0.00000 0.00000 -0.00040 -0.00040 1.77338 D10 2.59212 0.00000 0.00000 0.00037 0.00037 2.59249 D11 0.00027 0.00001 0.00000 -0.00027 -0.00027 0.00000 D12 -1.91734 0.00001 0.00000 -0.00041 -0.00041 -1.91774 D13 -1.77241 -0.00001 0.00000 -0.00010 -0.00010 -1.77251 D14 1.91893 0.00001 0.00000 -0.00075 -0.00075 1.91818 D15 0.00133 0.00001 0.00000 -0.00088 -0.00088 0.00044 D16 -0.18662 -0.00001 0.00000 -0.00070 -0.00070 -0.18732 D17 2.47202 0.00000 0.00000 -0.00077 -0.00077 2.47125 D18 -2.15978 -0.00003 0.00000 -0.00110 -0.00110 -2.16088 D19 -0.99758 -0.00001 0.00000 0.00069 0.00070 -0.99688 D20 -3.11176 0.00000 0.00000 0.00072 0.00072 -3.11104 D21 1.12633 -0.00001 0.00000 0.00046 0.00046 1.12679 D22 3.03892 0.00000 0.00000 0.00069 0.00069 3.03961 D23 0.92474 0.00000 0.00000 0.00072 0.00072 0.92546 D24 -1.12036 0.00000 0.00000 0.00046 0.00046 -1.11990 D25 1.00045 0.00001 0.00000 0.00072 0.00072 1.00117 D26 -1.11373 0.00001 0.00000 0.00074 0.00074 -1.11299 D27 3.12436 0.00001 0.00000 0.00048 0.00048 3.12484 D28 0.18617 0.00000 0.00000 0.00116 0.00116 0.18733 D29 -2.47216 0.00000 0.00000 0.00056 0.00056 -2.47160 D30 2.16013 -0.00001 0.00000 0.00063 0.00063 2.16076 D31 0.99546 -0.00001 0.00000 0.00069 0.00069 0.99615 D32 3.10968 -0.00001 0.00000 0.00066 0.00066 3.11034 D33 -1.12778 -0.00001 0.00000 0.00047 0.00047 -1.12731 D34 -3.04095 0.00000 0.00000 0.00068 0.00068 -3.04027 D35 -0.92673 0.00000 0.00000 0.00066 0.00066 -0.92607 D36 1.11900 0.00000 0.00000 0.00046 0.00046 1.11946 D37 -1.00253 0.00000 0.00000 0.00082 0.00082 -1.00171 D38 1.11169 0.00000 0.00000 0.00080 0.00080 1.11249 D39 -3.12577 0.00000 0.00000 0.00060 0.00060 -3.12516 D40 1.15173 0.00000 0.00000 0.00054 0.00054 1.15227 D41 -1.74018 0.00000 0.00000 0.00034 0.00034 -1.73984 D42 2.98685 0.00000 0.00000 0.00043 0.00043 2.98728 D43 0.09494 0.00000 0.00000 0.00024 0.00024 0.09518 D44 -0.58016 0.00000 0.00000 -0.00058 -0.00058 -0.58074 D45 2.81111 -0.00001 0.00000 -0.00077 -0.00077 2.81034 D46 -1.21652 0.00001 0.00000 0.00211 0.00211 -1.21441 D47 0.95814 0.00001 0.00000 0.00231 0.00231 0.96045 D48 2.95769 0.00001 0.00000 0.00241 0.00241 2.96010 D49 0.54640 0.00001 0.00000 0.00290 0.00290 0.54929 D50 2.72105 0.00001 0.00000 0.00310 0.00310 2.72415 D51 -1.56258 0.00001 0.00000 0.00320 0.00320 -1.55938 D52 -3.00822 0.00000 0.00000 0.00189 0.00189 -3.00633 D53 -0.83357 0.00000 0.00000 0.00210 0.00210 -0.83147 D54 1.16598 0.00000 0.00000 0.00220 0.00220 1.16818 D55 -1.15298 0.00000 0.00000 0.00052 0.00052 -1.15246 D56 1.73945 0.00000 0.00000 0.00029 0.00029 1.73974 D57 -2.98803 0.00001 0.00000 0.00051 0.00051 -2.98751 D58 -0.09559 0.00000 0.00000 0.00028 0.00028 -0.09531 D59 0.58175 0.00001 0.00000 -0.00067 -0.00067 0.58108 D60 -2.80901 0.00000 0.00000 -0.00090 -0.00090 -2.80991 D61 -2.96465 0.00001 0.00000 0.00237 0.00237 -2.96228 D62 -0.96487 0.00001 0.00000 0.00229 0.00229 -0.96258 D63 1.21032 0.00000 0.00000 0.00211 0.00211 1.21243 D64 1.55367 0.00000 0.00000 0.00324 0.00324 1.55691 D65 -2.72973 0.00000 0.00000 0.00317 0.00317 -2.72656 D66 -0.55454 0.00000 0.00000 0.00299 0.00299 -0.55155 D67 -1.17218 0.00000 0.00000 0.00209 0.00209 -1.17009 D68 0.82761 0.00000 0.00000 0.00202 0.00202 0.82962 D69 3.00279 -0.00001 0.00000 0.00184 0.00184 3.00463 D70 0.00078 0.00000 0.00000 -0.00049 -0.00049 0.00029 D71 2.89362 0.00000 0.00000 -0.00029 -0.00029 2.89333 D72 -2.89260 0.00000 0.00000 -0.00025 -0.00025 -2.89285 D73 0.00023 0.00001 0.00000 -0.00004 -0.00004 0.00019 D74 0.00528 0.00000 0.00000 -0.00380 -0.00380 0.00148 D75 -2.16159 0.00000 0.00000 -0.00411 -0.00411 -2.16569 D76 2.10321 0.00000 0.00000 -0.00424 -0.00424 2.09897 D77 -2.09147 -0.00001 0.00000 -0.00421 -0.00420 -2.09567 D78 2.02485 -0.00001 0.00000 -0.00451 -0.00451 2.02034 D79 0.00647 -0.00001 0.00000 -0.00465 -0.00465 0.00182 D80 2.17299 -0.00001 0.00000 -0.00407 -0.00407 2.16892 D81 0.00612 -0.00001 0.00000 -0.00438 -0.00438 0.00174 D82 -2.01226 -0.00001 0.00000 -0.00452 -0.00452 -2.01678 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007172 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-2.320098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556947 0.007751 0.324678 2 6 0 0.760505 -0.694245 -0.823268 3 6 0 0.757230 0.689151 -0.830567 4 1 0 3.482467 0.006759 -0.278152 5 1 0 0.481328 -1.353596 -1.633684 6 1 0 0.474632 1.338653 -1.647709 7 1 0 2.793556 0.013923 1.392330 8 8 0 1.778309 -1.139767 0.016752 9 8 0 1.772912 1.148270 0.004704 10 6 0 -1.131172 -1.367422 0.300517 11 6 0 -1.137168 1.365345 0.286953 12 6 0 -0.881850 0.711150 1.478120 13 6 0 -0.878935 -0.700248 1.485155 14 1 0 -0.988727 -2.446292 0.261561 15 1 0 -0.999424 2.444376 0.237169 16 1 0 -0.464817 1.255856 2.321391 17 1 0 -0.459830 -1.234798 2.333884 18 6 0 -2.085975 0.770602 -0.732933 19 1 0 -3.099096 1.129866 -0.505520 20 1 0 -1.857942 1.159701 -1.734381 21 6 0 -2.081707 -0.787029 -0.726018 22 1 0 -1.849779 -1.183762 -1.723584 23 1 0 -3.093243 -1.149862 -0.497243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244501 0.000000 3 C 2.244522 1.383419 0.000000 4 H 1.104533 2.863151 2.863169 0.000000 5 H 3.161746 1.081414 2.212223 3.562985 0.000000 6 H 3.161905 2.212261 1.081404 3.563243 2.692294 7 H 1.093573 3.089284 3.089309 1.806974 4.046389 8 O 1.420525 1.392857 2.259534 2.075004 2.109934 9 O 1.420521 2.259507 1.392867 2.075002 3.257582 10 C 3.936230 2.300979 3.012459 4.848597 2.518230 11 C 3.935856 3.012584 2.301050 4.848311 3.701488 12 C 3.694661 3.157349 2.831449 4.756881 3.975519 13 C 3.695031 2.831363 3.157536 4.757198 3.464728 14 H 4.312553 2.703023 3.751282 5.128384 2.635717 15 H 4.311910 3.751375 2.703092 5.127852 4.485232 16 H 3.830885 3.897844 3.427739 4.888651 4.831879 17 H 3.831681 3.427685 3.898277 4.889365 4.079398 18 C 4.822572 3.202559 2.846046 5.638956 3.451755 19 H 5.825735 4.280755 3.895014 6.680571 4.501086 20 H 5.005792 3.335192 2.806674 5.654188 3.434965 21 C 4.822110 2.845388 3.201500 5.638325 2.777409 22 H 5.003430 2.804242 3.331933 5.651500 2.339014 23 H 5.825827 3.894258 4.280095 6.680249 3.756403 6 7 8 9 10 6 H 0.000000 7 H 4.046499 0.000000 8 O 3.257694 2.062508 0.000000 9 O 2.110034 2.062514 2.288076 0.000000 10 C 3.700950 4.301589 2.932138 3.853559 0.000000 11 C 2.518238 4.301022 3.853388 2.931782 2.732807 12 C 3.464766 3.741938 3.554988 3.067538 2.401952 13 C 3.975437 3.742439 3.067626 3.555425 1.382792 14 H 4.484701 4.651555 3.069760 4.540210 1.088930 15 H 2.635949 4.650612 4.539875 3.069164 3.814600 16 H 4.079604 3.608677 4.010235 3.222738 3.377803 17 H 4.832075 3.609758 3.222948 4.011138 2.145431 18 C 2.777805 5.375791 4.375412 3.946865 2.559456 19 H 3.757621 6.290509 5.404913 4.898686 3.280071 20 H 2.341033 5.720626 4.645034 4.025872 3.324960 21 C 3.450059 5.375604 3.946626 4.374634 1.514644 22 H 3.430922 5.718735 4.024143 4.642116 2.155715 23 H 4.499556 6.291207 4.898603 5.404888 2.129195 11 12 13 14 15 11 C 0.000000 12 C 1.382764 0.000000 13 C 2.401885 1.411419 0.000000 14 H 3.814611 3.385392 2.134925 0.000000 15 H 1.088926 2.134913 3.385358 4.890740 0.000000 16 H 2.145456 1.087074 2.167286 4.268874 2.458122 17 H 3.377789 2.167291 1.087075 2.458042 4.268922 18 C 1.514635 2.518373 2.922373 3.541381 2.218831 19 H 2.128996 3.004384 3.498746 4.222674 2.586145 20 H 2.155828 3.387346 3.844904 4.212186 2.504886 21 C 2.559488 2.922742 2.518627 2.218799 3.541334 22 H 3.323856 3.844279 3.387083 2.505232 4.210824 23 H 3.281380 3.500811 3.005864 2.585634 4.223977 16 17 18 19 20 16 H 0.000000 17 H 2.490691 0.000000 18 C 3.491779 4.008908 0.000000 19 H 3.866099 4.540879 1.098727 0.000000 20 H 4.289444 4.923325 1.098315 1.746841 0.000000 21 C 4.009292 3.491989 1.557653 2.181327 2.203776 22 H 4.922568 4.289243 2.203796 2.897818 2.343503 23 H 4.543215 3.867474 2.181357 2.279750 2.896646 21 22 23 21 C 0.000000 22 H 1.098328 0.000000 23 H 1.098722 1.746786 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587542 0.000276 0.207407 2 6 0 0.755857 -0.692039 -0.889595 3 6 0 0.755704 0.691380 -0.890146 4 1 0 3.494599 0.000122 -0.422862 5 1 0 0.450959 -1.346797 -1.694447 6 1 0 0.450344 1.345497 -1.695330 7 1 0 2.856015 0.000707 1.267513 8 8 0 1.797270 -1.143958 -0.082576 9 8 0 1.797036 1.144117 -0.083465 10 6 0 -1.102956 -1.366393 0.287079 11 6 0 -1.102759 1.366414 0.286830 12 6 0 -0.813484 0.705843 1.466662 13 6 0 -0.813765 -0.705575 1.466826 14 1 0 -0.964345 -2.445381 0.238693 15 1 0 -0.963963 2.445360 0.238129 16 1 0 -0.370084 1.245486 2.299675 17 1 0 -0.370736 -1.245205 2.300047 18 6 0 -2.083099 0.778804 -0.707035 19 1 0 -3.088090 1.139253 -0.447666 20 1 0 -1.884204 1.172261 -1.712981 21 6 0 -2.082386 -0.778849 -0.707734 22 1 0 -1.881378 -1.171239 -1.713691 23 1 0 -3.087494 -1.140496 -0.450520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534440 0.9990615 0.9274332 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1467569675 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000023 -0.000064 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586507 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007058 0.000000404 0.000016232 2 6 0.000003087 -0.000002445 -0.000016882 3 6 -0.000012312 -0.000013197 0.000015806 4 1 -0.000006012 -0.000000273 -0.000002534 5 1 -0.000007039 -0.000003949 0.000008625 6 1 0.000010474 0.000006042 0.000002480 7 1 -0.000001575 0.000001549 -0.000000771 8 8 0.000001058 0.000008122 -0.000000936 9 8 0.000009950 0.000010505 -0.000006584 10 6 0.000007616 0.000010359 -0.000007396 11 6 -0.000003853 -0.000000711 -0.000011514 12 6 -0.000000298 -0.000003672 0.000007195 13 6 -0.000012469 -0.000011354 -0.000003207 14 1 0.000003974 0.000001567 0.000000896 15 1 0.000007826 -0.000000712 -0.000001643 16 1 0.000001219 0.000000655 0.000001289 17 1 0.000000884 -0.000000298 0.000000361 18 6 0.000000630 -0.000001590 0.000002253 19 1 -0.000000078 0.000001892 -0.000007060 20 1 0.000003744 0.000000846 0.000001033 21 6 0.000003221 -0.000002270 0.000000203 22 1 -0.000004250 -0.000001819 -0.000000791 23 1 0.000001264 0.000000349 0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016882 RMS 0.000006361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008629 RMS 0.000002826 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04013 0.00055 0.00184 0.00358 0.00388 Eigenvalues --- 0.01412 0.01423 0.01572 0.01597 0.02195 Eigenvalues --- 0.02380 0.02478 0.02539 0.02952 0.03077 Eigenvalues --- 0.03644 0.04065 0.04258 0.04574 0.04674 Eigenvalues --- 0.04775 0.05261 0.05578 0.05958 0.07102 Eigenvalues --- 0.07299 0.08333 0.08403 0.08528 0.08914 Eigenvalues --- 0.09887 0.10317 0.10464 0.11567 0.11755 Eigenvalues --- 0.11804 0.13056 0.14807 0.18378 0.18385 Eigenvalues --- 0.24436 0.25018 0.26043 0.27313 0.28293 Eigenvalues --- 0.32105 0.32239 0.32253 0.32298 0.32617 Eigenvalues --- 0.33217 0.33535 0.34758 0.35162 0.35351 Eigenvalues --- 0.35438 0.35640 0.36101 0.36161 0.37120 Eigenvalues --- 0.38652 0.40985 0.44223 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.59741 -0.58980 -0.15019 0.14968 0.13020 D17 R5 D44 D59 D49 1 -0.13020 0.12435 -0.10989 0.10814 0.10585 RFO step: Lambda0=1.268212462D-09 Lambda=-7.00390270D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067210 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08726 0.00000 0.00000 -0.00002 -0.00002 2.08725 R2 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R3 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68439 -0.00001 0.00000 0.00000 0.00000 2.68440 R5 2.61428 0.00000 0.00000 -0.00004 -0.00004 2.61425 R6 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R7 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34822 -0.00001 0.00000 0.00004 0.00004 4.34826 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R10 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63213 R11 4.34835 -0.00001 0.00000 0.00007 0.00007 4.34842 R12 2.61310 -0.00001 0.00000 -0.00004 -0.00004 2.61306 R13 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R14 2.86226 0.00000 0.00000 -0.00003 -0.00003 2.86224 R15 2.61305 0.00001 0.00000 0.00002 0.00002 2.61307 R16 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R18 2.66720 0.00000 0.00000 0.00003 0.00003 2.66722 R19 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R20 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R23 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R24 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R25 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93002 0.00000 0.00000 0.00002 0.00002 1.93004 A2 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A3 1.91800 0.00000 0.00000 -0.00005 -0.00005 1.91795 A4 1.91217 0.00000 0.00000 0.00005 0.00005 1.91223 A5 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A6 1.87258 0.00000 0.00000 0.00003 0.00003 1.87261 A7 2.22073 0.00000 0.00000 0.00014 0.00014 2.22087 A8 1.90156 -0.00001 0.00000 -0.00001 -0.00001 1.90155 A9 1.86835 0.00000 0.00000 0.00003 0.00003 1.86839 A10 2.03262 0.00000 0.00000 -0.00002 -0.00002 2.03260 A11 1.54618 -0.00001 0.00000 -0.00003 -0.00003 1.54615 A12 1.78505 0.00000 0.00000 -0.00023 -0.00023 1.78482 A13 2.22082 0.00000 0.00000 0.00010 0.00010 2.22092 A14 1.90152 0.00001 0.00000 0.00005 0.00005 1.90157 A15 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86837 A16 2.03277 -0.00001 0.00000 -0.00015 -0.00015 2.03262 A17 1.54613 0.00000 0.00000 -0.00015 -0.00015 1.54598 A18 1.78466 0.00000 0.00000 0.00020 0.00020 1.78486 A19 1.84718 0.00000 0.00000 0.00008 0.00008 1.84726 A20 1.84720 -0.00001 0.00000 0.00004 0.00004 1.84724 A21 1.69843 0.00000 0.00000 0.00008 0.00008 1.69851 A22 1.73640 0.00000 0.00000 -0.00014 -0.00014 1.73625 A23 1.64368 0.00000 0.00000 0.00030 0.00030 1.64399 A24 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A25 2.10623 0.00000 0.00000 -0.00019 -0.00019 2.10604 A26 2.02361 0.00000 0.00000 0.00008 0.00008 2.02369 A27 1.69847 0.00000 0.00000 -0.00001 -0.00001 1.69845 A28 1.73640 0.00000 0.00000 -0.00010 -0.00010 1.73630 A29 1.64418 0.00000 0.00000 -0.00030 -0.00030 1.64388 A30 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07695 A31 2.10592 0.00000 0.00000 0.00019 0.00019 2.10611 A32 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A33 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A34 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09667 A35 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09025 A36 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A37 2.09663 0.00000 0.00000 0.00005 0.00005 2.09669 A38 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A39 1.88584 0.00000 0.00000 0.00015 0.00015 1.88599 A40 1.92282 0.00000 0.00000 -0.00010 -0.00010 1.92272 A41 1.96921 0.00000 0.00000 -0.00003 -0.00003 1.96917 A42 1.83830 0.00000 0.00000 -0.00007 -0.00007 1.83824 A43 1.90560 0.00000 0.00000 0.00002 0.00002 1.90563 A44 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A45 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A46 1.92264 0.00000 0.00000 0.00011 0.00011 1.92275 A47 1.88610 0.00000 0.00000 -0.00015 -0.00015 1.88595 A48 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A49 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A50 1.83821 0.00000 0.00000 0.00004 0.00004 1.83825 D1 -1.78306 0.00000 0.00000 -0.00045 -0.00045 -1.78351 D2 2.37625 0.00000 0.00000 -0.00047 -0.00047 2.37578 D3 0.30170 0.00000 0.00000 -0.00053 -0.00053 0.30117 D4 1.78305 0.00000 0.00000 0.00040 0.00040 1.78345 D5 -2.37624 0.00000 0.00000 0.00040 0.00040 -2.37584 D6 -0.30170 0.00000 0.00000 0.00049 0.00049 -0.30121 D7 0.00042 0.00000 0.00000 -0.00033 -0.00033 0.00009 D8 -2.59207 0.00000 0.00000 -0.00028 -0.00028 -2.59235 D9 1.77338 0.00000 0.00000 -0.00052 -0.00052 1.77286 D10 2.59249 0.00000 0.00000 -0.00013 -0.00013 2.59236 D11 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D12 -1.91774 0.00000 0.00000 -0.00031 -0.00031 -1.91805 D13 -1.77251 0.00000 0.00000 -0.00038 -0.00038 -1.77289 D14 1.91818 0.00000 0.00000 -0.00033 -0.00033 1.91785 D15 0.00044 0.00000 0.00000 -0.00057 -0.00057 -0.00012 D16 -0.18732 0.00000 0.00000 0.00037 0.00037 -0.18695 D17 2.47125 0.00000 0.00000 0.00061 0.00061 2.47186 D18 -2.16088 0.00000 0.00000 0.00044 0.00044 -2.16044 D19 -0.99688 0.00000 0.00000 0.00047 0.00047 -0.99641 D20 -3.11104 0.00000 0.00000 0.00048 0.00048 -3.11056 D21 1.12679 0.00000 0.00000 0.00036 0.00036 1.12715 D22 3.03961 0.00000 0.00000 0.00033 0.00033 3.03994 D23 0.92546 0.00000 0.00000 0.00034 0.00034 0.92579 D24 -1.11990 0.00000 0.00000 0.00021 0.00021 -1.11969 D25 1.00117 -0.00001 0.00000 0.00037 0.00037 1.00154 D26 -1.11299 0.00000 0.00000 0.00038 0.00038 -1.11261 D27 3.12484 0.00000 0.00000 0.00025 0.00025 3.12510 D28 0.18733 0.00000 0.00000 -0.00025 -0.00025 0.18708 D29 -2.47160 0.00000 0.00000 -0.00029 -0.00029 -2.47189 D30 2.16076 0.00000 0.00000 -0.00019 -0.00019 2.16057 D31 0.99615 0.00000 0.00000 0.00047 0.00047 0.99662 D32 3.11034 0.00000 0.00000 0.00042 0.00042 3.11076 D33 -1.12731 0.00000 0.00000 0.00034 0.00034 -1.12697 D34 -3.04027 0.00000 0.00000 0.00051 0.00051 -3.03975 D35 -0.92607 0.00000 0.00000 0.00046 0.00046 -0.92561 D36 1.11946 0.00000 0.00000 0.00038 0.00038 1.11985 D37 -1.00171 -0.00001 0.00000 0.00034 0.00034 -1.00136 D38 1.11249 -0.00001 0.00000 0.00029 0.00029 1.11278 D39 -3.12516 0.00000 0.00000 0.00021 0.00021 -3.12495 D40 1.15227 0.00000 0.00000 0.00012 0.00012 1.15239 D41 -1.73984 0.00000 0.00000 0.00017 0.00017 -1.73967 D42 2.98728 0.00000 0.00000 0.00001 0.00001 2.98729 D43 0.09518 0.00000 0.00000 0.00006 0.00006 0.09524 D44 -0.58074 0.00000 0.00000 -0.00025 -0.00025 -0.58098 D45 2.81034 0.00000 0.00000 -0.00019 -0.00019 2.81015 D46 -1.21441 0.00000 0.00000 0.00114 0.00114 -1.21327 D47 0.96045 0.00000 0.00000 0.00124 0.00124 0.96169 D48 2.96010 0.00000 0.00000 0.00127 0.00127 2.96137 D49 0.54929 0.00000 0.00000 0.00139 0.00139 0.55069 D50 2.72415 0.00000 0.00000 0.00149 0.00149 2.72564 D51 -1.55938 0.00000 0.00000 0.00152 0.00152 -1.55786 D52 -3.00633 0.00000 0.00000 0.00113 0.00113 -3.00520 D53 -0.83147 0.00000 0.00000 0.00123 0.00123 -0.83024 D54 1.16818 0.00000 0.00000 0.00125 0.00125 1.16943 D55 -1.15246 0.00000 0.00000 0.00015 0.00015 -1.15231 D56 1.73974 0.00000 0.00000 0.00000 0.00000 1.73974 D57 -2.98751 0.00000 0.00000 0.00028 0.00028 -2.98723 D58 -0.09531 0.00000 0.00000 0.00013 0.00013 -0.09518 D59 0.58108 0.00000 0.00000 -0.00017 -0.00017 0.58091 D60 -2.80991 0.00000 0.00000 -0.00032 -0.00032 -2.81022 D61 -2.96228 0.00000 0.00000 0.00126 0.00126 -2.96102 D62 -0.96258 0.00000 0.00000 0.00122 0.00122 -0.96136 D63 1.21243 0.00000 0.00000 0.00115 0.00115 1.21358 D64 1.55691 0.00000 0.00000 0.00143 0.00143 1.55834 D65 -2.72656 0.00000 0.00000 0.00138 0.00138 -2.72518 D66 -0.55155 0.00000 0.00000 0.00131 0.00131 -0.55024 D67 -1.17009 0.00000 0.00000 0.00100 0.00100 -1.16909 D68 0.82962 0.00000 0.00000 0.00096 0.00096 0.83058 D69 3.00463 0.00000 0.00000 0.00089 0.00089 3.00552 D70 0.00029 0.00000 0.00000 -0.00034 -0.00034 -0.00005 D71 2.89333 0.00000 0.00000 -0.00039 -0.00039 2.89295 D72 -2.89285 0.00000 0.00000 -0.00019 -0.00019 -2.89304 D73 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00005 D74 0.00148 0.00000 0.00000 -0.00177 -0.00177 -0.00029 D75 -2.16569 0.00000 0.00000 -0.00194 -0.00194 -2.16763 D76 2.09897 0.00000 0.00000 -0.00197 -0.00197 2.09700 D77 -2.09567 0.00000 0.00000 -0.00196 -0.00196 -2.09764 D78 2.02034 0.00000 0.00000 -0.00212 -0.00212 2.01821 D79 0.00182 0.00000 0.00000 -0.00216 -0.00216 -0.00034 D80 2.16892 0.00000 0.00000 -0.00191 -0.00191 2.16701 D81 0.00174 0.00000 0.00000 -0.00207 -0.00207 -0.00033 D82 -2.01678 0.00000 0.00000 -0.00211 -0.00211 -2.01889 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003532 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-3.438499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556816 0.007595 0.324819 2 6 0 0.760457 -0.693856 -0.823720 3 6 0 0.757269 0.689524 -0.830435 4 1 0 3.482550 0.006835 -0.277667 5 1 0 0.481031 -1.352961 -1.634235 6 1 0 0.474761 1.339473 -1.647249 7 1 0 2.793009 0.013310 1.392565 8 8 0 1.778316 -1.139780 0.016024 9 8 0 1.772972 1.148291 0.004995 10 6 0 -1.130870 -1.367467 0.300440 11 6 0 -1.137387 1.365280 0.286985 12 6 0 -0.882016 0.711059 1.478140 13 6 0 -0.878618 -0.700353 1.485084 14 1 0 -0.988085 -2.446283 0.261331 15 1 0 -0.999738 2.444327 0.237269 16 1 0 -0.465156 1.255848 2.321450 17 1 0 -0.459119 -1.234800 2.333686 18 6 0 -2.085632 0.770425 -0.733349 19 1 0 -3.098808 1.130309 -0.507179 20 1 0 -1.856457 1.158860 -1.734802 21 6 0 -2.082085 -0.787210 -0.725521 22 1 0 -1.851450 -1.184636 -1.723100 23 1 0 -3.093541 -1.149407 -0.495374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244567 0.000000 3 C 2.244551 1.383399 0.000000 4 H 1.104524 2.863377 2.863350 0.000000 5 H 3.161944 1.081404 2.212272 3.563487 0.000000 6 H 3.161946 2.212295 1.081402 3.563492 2.692473 7 H 1.093573 3.089218 3.089212 1.806981 4.046413 8 O 1.420523 1.392858 2.259509 2.074944 2.109917 9 O 1.420523 2.259527 1.392862 2.074964 3.257676 10 C 3.935787 2.301001 3.012500 4.848356 2.518214 11 C 3.935972 3.012559 2.301085 4.848507 3.701243 12 C 3.694669 3.157541 2.831473 4.756914 3.975545 13 C 3.694538 2.831463 3.157453 4.756805 3.464779 14 H 4.311830 2.702913 3.751200 5.127854 2.635683 15 H 4.312123 3.751290 2.703036 5.128102 4.484931 16 H 3.831056 3.898149 3.427743 4.888745 4.832039 17 H 3.830791 3.427710 3.897985 4.888515 4.079490 18 C 4.822235 3.201954 2.845708 5.638738 3.450815 19 H 5.825701 4.280385 3.894626 6.680504 4.500237 20 H 5.004441 3.333296 2.805301 5.652910 3.432668 21 C 4.822275 2.845770 3.202137 5.638816 2.777661 22 H 5.004817 2.805674 3.333877 5.653356 2.340234 23 H 5.825625 3.894693 4.280498 6.680513 3.757127 6 7 8 9 10 6 H 0.000000 7 H 4.046412 0.000000 8 O 3.257672 2.062543 0.000000 9 O 2.109933 2.062524 2.288104 0.000000 10 C 3.701226 4.300710 2.931910 3.853392 0.000000 11 C 2.518124 4.300947 3.853578 2.932029 2.732787 12 C 3.464651 3.741656 3.555384 3.067620 2.401911 13 C 3.975429 3.741487 3.067659 3.555148 1.382770 14 H 4.484925 4.650372 3.069218 4.539836 1.088927 15 H 2.635576 4.650751 4.540083 3.069460 3.814572 16 H 4.079339 3.608652 4.010884 3.222848 3.377786 17 H 4.831859 3.608300 3.222840 4.010506 2.145446 18 C 2.777525 5.375302 4.374990 3.946741 2.559467 19 H 3.756847 6.290487 5.404940 4.898662 3.280840 20 H 2.339842 5.719287 4.643351 4.024893 3.324307 21 C 3.451062 5.375283 3.946757 4.375076 1.514630 22 H 3.433386 5.719567 4.025141 4.643845 2.155778 23 H 4.500458 6.290286 4.898633 5.404881 2.129072 11 12 13 14 15 11 C 0.000000 12 C 1.382776 0.000000 13 C 2.401924 1.411433 0.000000 14 H 3.814572 3.385363 2.134907 0.000000 15 H 1.088927 2.134909 3.385369 4.890683 0.000000 16 H 2.145441 1.087078 2.167298 4.268878 2.458062 17 H 3.377787 2.167296 1.087078 2.458078 4.268865 18 C 1.514630 2.518512 2.922587 3.541357 2.218832 19 H 2.129103 3.005234 3.499954 4.223478 2.585912 20 H 2.155759 3.387190 3.844543 4.211374 2.505087 21 C 2.559460 2.922516 2.518462 2.218836 3.541366 22 H 3.324515 3.844659 3.387238 2.505019 4.211631 23 H 3.280590 3.499562 3.004954 2.586007 4.223234 16 17 18 19 20 16 H 0.000000 17 H 2.490686 0.000000 18 C 3.491902 4.009137 0.000000 19 H 3.866914 4.542270 1.098724 0.000000 20 H 4.289325 4.922881 1.098322 1.746800 0.000000 21 C 4.009062 3.491862 1.557659 2.181348 2.203803 22 H 4.923024 4.289361 2.203795 2.897126 2.343530 23 H 4.541823 3.866659 2.181345 2.279753 2.897353 21 22 23 21 C 0.000000 22 H 1.098319 0.000000 23 H 1.098725 1.746809 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587405 0.000009 0.207631 2 6 0 0.755767 -0.691716 -0.889957 3 6 0 0.755783 0.691684 -0.889983 4 1 0 3.494694 0.000017 -0.422288 5 1 0 0.450597 -1.346245 -1.694878 6 1 0 0.450565 1.346229 -1.694869 7 1 0 2.855451 0.000012 1.267845 8 8 0 1.797194 -1.144053 -0.083188 9 8 0 1.797153 1.144051 -0.083150 10 6 0 -1.102732 -1.366372 0.287084 11 6 0 -1.102924 1.366415 0.286851 12 6 0 -0.813641 0.705852 1.466698 13 6 0 -0.813509 -0.705582 1.466812 14 1 0 -0.963836 -2.445314 0.238579 15 1 0 -0.964170 2.445369 0.238179 16 1 0 -0.370398 1.245589 2.299740 17 1 0 -0.370126 -1.245097 2.299922 18 6 0 -2.082733 0.778700 -0.707468 19 1 0 -3.087799 1.139833 -0.449364 20 1 0 -1.882666 1.171442 -1.713470 21 6 0 -2.082786 -0.778959 -0.707172 22 1 0 -1.883078 -1.172088 -1.713089 23 1 0 -3.087791 -1.139920 -0.448584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534074 0.9990749 0.9274507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1475108638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000005 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001869 -0.000001250 -0.000005757 2 6 0.000006686 0.000005251 0.000001234 3 6 0.000004127 0.000005730 0.000003970 4 1 0.000002684 0.000001711 0.000003017 5 1 -0.000002228 0.000000208 0.000000909 6 1 0.000001543 -0.000001441 -0.000000365 7 1 -0.000001469 -0.000001364 0.000001134 8 8 -0.000000500 -0.000004848 0.000008222 9 8 -0.000006497 -0.000002505 -0.000002172 10 6 -0.000000009 -0.000001897 -0.000002770 11 6 0.000000377 -0.000002675 0.000003381 12 6 -0.000002905 0.000002735 -0.000004252 13 6 -0.000000547 0.000000629 0.000002357 14 1 0.000000679 -0.000000031 -0.000000753 15 1 0.000000581 -0.000000263 -0.000000863 16 1 -0.000001153 -0.000000166 -0.000000480 17 1 -0.000001749 -0.000000225 -0.000000084 18 6 0.000000479 0.000000791 -0.000000549 19 1 0.000000225 -0.000000089 -0.000001076 20 1 0.000000351 0.000000221 -0.000001075 21 6 -0.000000600 -0.000000243 -0.000001029 22 1 0.000001641 -0.000000302 -0.000000730 23 1 0.000000153 0.000000024 -0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008222 RMS 0.000002548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008328 RMS 0.000001129 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04016 0.00060 0.00188 0.00360 0.00383 Eigenvalues --- 0.01411 0.01420 0.01553 0.01598 0.02196 Eigenvalues --- 0.02383 0.02474 0.02538 0.02953 0.03075 Eigenvalues --- 0.03644 0.04065 0.04258 0.04574 0.04677 Eigenvalues --- 0.04775 0.05263 0.05567 0.05956 0.07101 Eigenvalues --- 0.07299 0.08333 0.08403 0.08523 0.08913 Eigenvalues --- 0.09887 0.10317 0.10461 0.11567 0.11755 Eigenvalues --- 0.11804 0.13055 0.14803 0.18379 0.18386 Eigenvalues --- 0.24436 0.25019 0.26045 0.27311 0.28293 Eigenvalues --- 0.32105 0.32239 0.32257 0.32299 0.32618 Eigenvalues --- 0.33217 0.33534 0.34757 0.35162 0.35351 Eigenvalues --- 0.35438 0.35640 0.36102 0.36161 0.37120 Eigenvalues --- 0.38652 0.40985 0.44223 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.59693 -0.59009 -0.15102 0.14926 0.13063 D17 R5 D44 D59 D45 1 -0.12947 0.12428 -0.10987 0.10851 -0.10559 RFO step: Lambda0=1.374619862D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012193 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R2 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R3 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68439 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34826 0.00000 0.00000 0.00005 0.00005 4.34831 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 -0.00001 0.00000 0.00000 0.00000 2.63212 R11 4.34842 0.00000 0.00000 -0.00008 -0.00008 4.34834 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R16 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A3 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A4 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A7 2.22087 0.00000 0.00000 0.00001 0.00001 2.22088 A8 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03260 0.00000 0.00000 0.00003 0.00003 2.03264 A11 1.54615 0.00000 0.00000 -0.00008 -0.00008 1.54607 A12 1.78482 0.00000 0.00000 0.00000 0.00000 1.78482 A13 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A14 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A15 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03262 0.00000 0.00000 0.00002 0.00002 2.03265 A17 1.54598 0.00000 0.00000 0.00006 0.00006 1.54604 A18 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78484 A19 1.84726 0.00000 0.00000 -0.00006 -0.00006 1.84720 A20 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A21 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A22 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A23 1.64399 0.00000 0.00000 -0.00004 -0.00004 1.64394 A24 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A25 2.10604 0.00000 0.00000 0.00002 0.00002 2.10607 A26 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A27 1.69845 0.00000 0.00000 0.00003 0.00003 1.69848 A28 1.73630 0.00000 0.00000 -0.00003 -0.00003 1.73627 A29 1.64388 0.00000 0.00000 0.00005 0.00005 1.64393 A30 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A31 2.10611 0.00000 0.00000 -0.00003 -0.00003 2.10608 A32 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A33 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06894 A34 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A35 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A36 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A37 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A38 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A39 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A40 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A46 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A47 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A48 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A49 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A50 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 D1 -1.78351 0.00000 0.00000 0.00029 0.00029 -1.78322 D2 2.37578 0.00000 0.00000 0.00028 0.00028 2.37606 D3 0.30117 0.00000 0.00000 0.00030 0.00030 0.30147 D4 1.78345 0.00000 0.00000 -0.00024 -0.00024 1.78321 D5 -2.37584 0.00000 0.00000 -0.00023 -0.00023 -2.37607 D6 -0.30121 0.00000 0.00000 -0.00027 -0.00027 -0.30148 D7 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D8 -2.59235 0.00000 0.00000 -0.00004 -0.00004 -2.59239 D9 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D10 2.59236 0.00000 0.00000 0.00002 0.00002 2.59239 D11 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D12 -1.91805 0.00000 0.00000 0.00009 0.00009 -1.91796 D13 -1.77289 0.00000 0.00000 0.00003 0.00003 -1.77286 D14 1.91785 0.00000 0.00000 0.00007 0.00007 1.91792 D15 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00003 D16 -0.18695 0.00000 0.00000 -0.00022 -0.00022 -0.18718 D17 2.47186 0.00000 0.00000 -0.00014 -0.00014 2.47171 D18 -2.16044 0.00000 0.00000 -0.00022 -0.00022 -2.16066 D19 -0.99641 0.00000 0.00000 -0.00008 -0.00008 -0.99649 D20 -3.11056 0.00000 0.00000 -0.00008 -0.00008 -3.11063 D21 1.12715 0.00000 0.00000 -0.00007 -0.00007 1.12708 D22 3.03994 0.00000 0.00000 -0.00005 -0.00005 3.03989 D23 0.92579 0.00000 0.00000 -0.00005 -0.00005 0.92574 D24 -1.11969 0.00000 0.00000 -0.00004 -0.00004 -1.11973 D25 1.00154 0.00000 0.00000 -0.00007 -0.00007 1.00147 D26 -1.11261 0.00000 0.00000 -0.00007 -0.00007 -1.11267 D27 3.12510 0.00000 0.00000 -0.00006 -0.00006 3.12504 D28 0.18708 0.00000 0.00000 0.00013 0.00013 0.18720 D29 -2.47189 0.00000 0.00000 0.00018 0.00018 -2.47171 D30 2.16057 0.00000 0.00000 0.00012 0.00012 2.16069 D31 0.99662 0.00000 0.00000 -0.00008 -0.00008 0.99653 D32 3.11076 0.00000 0.00000 -0.00008 -0.00008 3.11068 D33 -1.12697 0.00000 0.00000 -0.00007 -0.00007 -1.12704 D34 -3.03975 0.00000 0.00000 -0.00009 -0.00009 -3.03984 D35 -0.92561 0.00000 0.00000 -0.00009 -0.00009 -0.92570 D36 1.11985 0.00000 0.00000 -0.00008 -0.00008 1.11977 D37 -1.00136 0.00000 0.00000 -0.00006 -0.00006 -1.00142 D38 1.11278 0.00000 0.00000 -0.00005 -0.00005 1.11273 D39 -3.12495 0.00000 0.00000 -0.00004 -0.00004 -3.12499 D40 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15235 D41 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D42 2.98729 0.00000 0.00000 -0.00004 -0.00004 2.98725 D43 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D44 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D45 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D46 -1.21327 0.00000 0.00000 -0.00013 -0.00013 -1.21340 D47 0.96169 0.00000 0.00000 -0.00014 -0.00014 0.96155 D48 2.96137 0.00000 0.00000 -0.00014 -0.00014 2.96123 D49 0.55069 0.00000 0.00000 -0.00018 -0.00018 0.55051 D50 2.72564 0.00000 0.00000 -0.00019 -0.00019 2.72546 D51 -1.55786 0.00000 0.00000 -0.00019 -0.00019 -1.55805 D52 -3.00520 0.00000 0.00000 -0.00011 -0.00011 -3.00531 D53 -0.83024 0.00000 0.00000 -0.00012 -0.00012 -0.83036 D54 1.16943 0.00000 0.00000 -0.00013 -0.00013 1.16931 D55 -1.15231 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D56 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D57 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D58 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D59 0.58091 0.00000 0.00000 0.00004 0.00004 0.58095 D60 -2.81022 0.00000 0.00000 0.00003 0.00003 -2.81019 D61 -2.96102 0.00000 0.00000 -0.00015 -0.00015 -2.96117 D62 -0.96136 0.00000 0.00000 -0.00014 -0.00014 -0.96150 D63 1.21358 0.00000 0.00000 -0.00013 -0.00013 1.21345 D64 1.55834 0.00000 0.00000 -0.00021 -0.00021 1.55813 D65 -2.72518 0.00000 0.00000 -0.00020 -0.00020 -2.72538 D66 -0.55024 0.00000 0.00000 -0.00019 -0.00019 -0.55044 D67 -1.16909 0.00000 0.00000 -0.00016 -0.00016 -1.16924 D68 0.83058 0.00000 0.00000 -0.00015 -0.00015 0.83043 D69 3.00552 0.00000 0.00000 -0.00014 -0.00014 3.00537 D70 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D71 2.89295 0.00000 0.00000 0.00003 0.00003 2.89298 D72 -2.89304 0.00000 0.00000 0.00005 0.00005 -2.89299 D73 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D74 -0.00029 0.00000 0.00000 0.00024 0.00024 -0.00005 D75 -2.16763 0.00000 0.00000 0.00026 0.00026 -2.16737 D76 2.09700 0.00000 0.00000 0.00026 0.00026 2.09727 D77 -2.09764 0.00000 0.00000 0.00026 0.00026 -2.09737 D78 2.01821 0.00000 0.00000 0.00028 0.00028 2.01850 D79 -0.00034 0.00000 0.00000 0.00029 0.00029 -0.00006 D80 2.16701 0.00000 0.00000 0.00026 0.00026 2.16727 D81 -0.00033 0.00000 0.00000 0.00028 0.00028 -0.00005 D82 -2.01889 0.00000 0.00000 0.00028 0.00028 -2.01860 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.802398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,11) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(11,18) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4114 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5834 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8888 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8904 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5625 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.561 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2927 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2467 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9508 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.0508 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.4595 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.588 -DE/DX = 0.0 ! ! A12 A(8,2,10) 102.2627 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2493 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9518 -DE/DX = 0.0 ! ! A15 A(2,3,11) 107.0499 -DE/DX = 0.0 ! ! A16 A(6,3,9) 116.4608 -DE/DX = 0.0 ! ! A17 A(6,3,11) 88.5783 -DE/DX = 0.0 ! ! A18 A(9,3,11) 102.2649 -DE/DX = 0.0 ! ! A19 A(1,8,2) 105.8403 -DE/DX = 0.0 ! ! A20 A(1,9,3) 105.839 -DE/DX = 0.0 ! ! A21 A(2,10,13) 97.3177 -DE/DX = 0.0 ! ! A22 A(2,10,14) 99.48 -DE/DX = 0.0 ! ! A23 A(2,10,21) 94.1934 -DE/DX = 0.0 ! ! A24 A(13,10,14) 119.0005 -DE/DX = 0.0 ! ! A25 A(13,10,21) 120.6673 -DE/DX = 0.0 ! ! A26 A(14,10,21) 115.9486 -DE/DX = 0.0 ! ! A27 A(3,11,12) 97.3142 -DE/DX = 0.0 ! ! A28 A(3,11,15) 99.4829 -DE/DX = 0.0 ! ! A29 A(3,11,18) 94.1872 -DE/DX = 0.0 ! ! A30 A(12,11,15) 119.0002 -DE/DX = 0.0 ! ! A31 A(12,11,18) 120.6709 -DE/DX = 0.0 ! ! A32 A(15,11,18) 115.9482 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.5416 -DE/DX = 0.0 ! ! A34 A(11,12,16) 120.1304 -DE/DX = 0.0 ! ! A35 A(13,12,16) 119.7623 -DE/DX = 0.0 ! ! A36 A(10,13,12) 118.5409 -DE/DX = 0.0 ! ! A37 A(10,13,17) 120.1314 -DE/DX = 0.0 ! ! A38 A(12,13,17) 119.762 -DE/DX = 0.0 ! ! A39 A(11,18,19) 108.0593 -DE/DX = 0.0 ! ! A40 A(11,18,20) 110.164 -DE/DX = 0.0 ! ! A41 A(11,18,21) 112.8253 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3232 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1843 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.963 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8257 -DE/DX = 0.0 ! ! A46 A(10,21,22) 110.1657 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.0568 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9625 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.184 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3242 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -102.1875 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 136.1222 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 17.2557 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 102.1839 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -136.1257 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -17.2582 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0053 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -148.5308 -DE/DX = 0.0 ! ! D9 D(5,2,3,11) 101.5774 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) 148.5315 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -0.0046 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -109.8964 -DE/DX = 0.0 ! ! D13 D(10,2,3,6) -101.5793 -DE/DX = 0.0 ! ! D14 D(10,2,3,9) 109.8846 -DE/DX = 0.0 ! ! D15 D(10,2,3,11) -0.0072 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -10.7116 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) 141.6269 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) -123.7841 -DE/DX = 0.0 ! ! D19 D(3,2,10,13) -57.09 -DE/DX = 0.0 ! ! D20 D(3,2,10,14) -178.2218 -DE/DX = 0.0 ! ! D21 D(3,2,10,21) 64.5808 -DE/DX = 0.0 ! ! D22 D(5,2,10,13) 174.1759 -DE/DX = 0.0 ! ! D23 D(5,2,10,14) 53.044 -DE/DX = 0.0 ! ! D24 D(5,2,10,21) -64.1533 -DE/DX = 0.0 ! ! D25 D(8,2,10,13) 57.3841 -DE/DX = 0.0 ! ! D26 D(8,2,10,14) -63.7478 -DE/DX = 0.0 ! ! D27 D(8,2,10,21) 179.0549 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) 10.7187 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) -141.6289 -DE/DX = 0.0 ! ! D30 D(11,3,9,1) 123.7916 -DE/DX = 0.0 ! ! D31 D(2,3,11,12) 57.1019 -DE/DX = 0.0 ! ! D32 D(2,3,11,15) 178.2333 -DE/DX = 0.0 ! ! D33 D(2,3,11,18) -64.5707 -DE/DX = 0.0 ! ! D34 D(6,3,11,12) -174.1649 -DE/DX = 0.0 ! ! D35 D(6,3,11,15) -53.0336 -DE/DX = 0.0 ! ! D36 D(6,3,11,18) 64.1624 -DE/DX = 0.0 ! ! D37 D(9,3,11,12) -57.3739 -DE/DX = 0.0 ! ! D38 D(9,3,11,15) 63.7575 -DE/DX = 0.0 ! ! D39 D(9,3,11,18) -179.0465 -DE/DX = 0.0 ! ! D40 D(2,10,13,12) 66.027 -DE/DX = 0.0 ! ! D41 D(2,10,13,17) -99.6755 -DE/DX = 0.0 ! ! D42 D(14,10,13,12) 171.1591 -DE/DX = 0.0 ! ! D43 D(14,10,13,17) 5.4567 -DE/DX = 0.0 ! ! D44 D(21,10,13,12) -33.2879 -DE/DX = 0.0 ! ! D45 D(21,10,13,17) 161.0096 -DE/DX = 0.0 ! ! D46 D(2,10,21,18) -69.515 -DE/DX = 0.0 ! ! D47 D(2,10,21,22) 55.101 -DE/DX = 0.0 ! ! D48 D(2,10,21,23) 169.674 -DE/DX = 0.0 ! ! D49 D(13,10,21,18) 31.552 -DE/DX = 0.0 ! ! D50 D(13,10,21,22) 156.1679 -DE/DX = 0.0 ! ! D51 D(13,10,21,23) -89.2591 -DE/DX = 0.0 ! ! D52 D(14,10,21,18) -172.1853 -DE/DX = 0.0 ! ! D53 D(14,10,21,22) -47.5694 -DE/DX = 0.0 ! ! D54 D(14,10,21,23) 67.0037 -DE/DX = 0.0 ! ! D55 D(3,11,12,13) -66.0225 -DE/DX = 0.0 ! ! D56 D(3,11,12,16) 99.6798 -DE/DX = 0.0 ! ! D57 D(15,11,12,13) -171.1558 -DE/DX = 0.0 ! ! D58 D(15,11,12,16) -5.4535 -DE/DX = 0.0 ! ! D59 D(18,11,12,13) 33.2837 -DE/DX = 0.0 ! ! D60 D(18,11,12,16) -161.014 -DE/DX = 0.0 ! ! D61 D(3,11,18,19) -169.654 -DE/DX = 0.0 ! ! D62 D(3,11,18,20) -55.0816 -DE/DX = 0.0 ! ! D63 D(3,11,18,21) 69.5332 -DE/DX = 0.0 ! ! D64 D(12,11,18,19) 89.2863 -DE/DX = 0.0 ! ! D65 D(12,11,18,20) -156.1414 -DE/DX = 0.0 ! ! D66 D(12,11,18,21) -31.5265 -DE/DX = 0.0 ! ! D67 D(15,11,18,19) -66.9838 -DE/DX = 0.0 ! ! D68 D(15,11,18,20) 47.5886 -DE/DX = 0.0 ! ! D69 D(15,11,18,21) 172.2034 -DE/DX = 0.0 ! ! D70 D(11,12,13,10) -0.003 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) 165.7536 -DE/DX = 0.0 ! ! D72 D(16,12,13,10) -165.7592 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) -0.0027 -DE/DX = 0.0 ! ! D74 D(11,18,21,10) -0.0166 -DE/DX = 0.0 ! ! D75 D(11,18,21,22) -124.1959 -DE/DX = 0.0 ! ! D76 D(11,18,21,23) 120.1493 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) -120.1856 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.6351 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0197 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) 124.1604 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0189 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.6736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556816 0.007595 0.324819 2 6 0 0.760457 -0.693856 -0.823720 3 6 0 0.757269 0.689524 -0.830435 4 1 0 3.482550 0.006835 -0.277667 5 1 0 0.481031 -1.352961 -1.634235 6 1 0 0.474761 1.339473 -1.647249 7 1 0 2.793009 0.013310 1.392565 8 8 0 1.778316 -1.139780 0.016024 9 8 0 1.772972 1.148291 0.004995 10 6 0 -1.130870 -1.367467 0.300440 11 6 0 -1.137387 1.365280 0.286985 12 6 0 -0.882016 0.711059 1.478140 13 6 0 -0.878618 -0.700353 1.485084 14 1 0 -0.988085 -2.446283 0.261331 15 1 0 -0.999738 2.444327 0.237269 16 1 0 -0.465156 1.255848 2.321450 17 1 0 -0.459119 -1.234800 2.333686 18 6 0 -2.085632 0.770425 -0.733349 19 1 0 -3.098808 1.130309 -0.507179 20 1 0 -1.856457 1.158860 -1.734802 21 6 0 -2.082085 -0.787210 -0.725521 22 1 0 -1.851450 -1.184636 -1.723100 23 1 0 -3.093541 -1.149407 -0.495374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244567 0.000000 3 C 2.244551 1.383399 0.000000 4 H 1.104524 2.863377 2.863350 0.000000 5 H 3.161944 1.081404 2.212272 3.563487 0.000000 6 H 3.161946 2.212295 1.081402 3.563492 2.692473 7 H 1.093573 3.089218 3.089212 1.806981 4.046413 8 O 1.420523 1.392858 2.259509 2.074944 2.109917 9 O 1.420523 2.259527 1.392862 2.074964 3.257676 10 C 3.935787 2.301001 3.012500 4.848356 2.518214 11 C 3.935972 3.012559 2.301085 4.848507 3.701243 12 C 3.694669 3.157541 2.831473 4.756914 3.975545 13 C 3.694538 2.831463 3.157453 4.756805 3.464779 14 H 4.311830 2.702913 3.751200 5.127854 2.635683 15 H 4.312123 3.751290 2.703036 5.128102 4.484931 16 H 3.831056 3.898149 3.427743 4.888745 4.832039 17 H 3.830791 3.427710 3.897985 4.888515 4.079490 18 C 4.822235 3.201954 2.845708 5.638738 3.450815 19 H 5.825701 4.280385 3.894626 6.680504 4.500237 20 H 5.004441 3.333296 2.805301 5.652910 3.432668 21 C 4.822275 2.845770 3.202137 5.638816 2.777661 22 H 5.004817 2.805674 3.333877 5.653356 2.340234 23 H 5.825625 3.894693 4.280498 6.680513 3.757127 6 7 8 9 10 6 H 0.000000 7 H 4.046412 0.000000 8 O 3.257672 2.062543 0.000000 9 O 2.109933 2.062524 2.288104 0.000000 10 C 3.701226 4.300710 2.931910 3.853392 0.000000 11 C 2.518124 4.300947 3.853578 2.932029 2.732787 12 C 3.464651 3.741656 3.555384 3.067620 2.401911 13 C 3.975429 3.741487 3.067659 3.555148 1.382770 14 H 4.484925 4.650372 3.069218 4.539836 1.088927 15 H 2.635576 4.650751 4.540083 3.069460 3.814572 16 H 4.079339 3.608652 4.010884 3.222848 3.377786 17 H 4.831859 3.608300 3.222840 4.010506 2.145446 18 C 2.777525 5.375302 4.374990 3.946741 2.559467 19 H 3.756847 6.290487 5.404940 4.898662 3.280840 20 H 2.339842 5.719287 4.643351 4.024893 3.324307 21 C 3.451062 5.375283 3.946757 4.375076 1.514630 22 H 3.433386 5.719567 4.025141 4.643845 2.155778 23 H 4.500458 6.290286 4.898633 5.404881 2.129072 11 12 13 14 15 11 C 0.000000 12 C 1.382776 0.000000 13 C 2.401924 1.411433 0.000000 14 H 3.814572 3.385363 2.134907 0.000000 15 H 1.088927 2.134909 3.385369 4.890683 0.000000 16 H 2.145441 1.087078 2.167298 4.268878 2.458062 17 H 3.377787 2.167296 1.087078 2.458078 4.268865 18 C 1.514630 2.518512 2.922587 3.541357 2.218832 19 H 2.129103 3.005234 3.499954 4.223478 2.585912 20 H 2.155759 3.387190 3.844543 4.211374 2.505087 21 C 2.559460 2.922516 2.518462 2.218836 3.541366 22 H 3.324515 3.844659 3.387238 2.505019 4.211631 23 H 3.280590 3.499562 3.004954 2.586007 4.223234 16 17 18 19 20 16 H 0.000000 17 H 2.490686 0.000000 18 C 3.491902 4.009137 0.000000 19 H 3.866914 4.542270 1.098724 0.000000 20 H 4.289325 4.922881 1.098322 1.746800 0.000000 21 C 4.009062 3.491862 1.557659 2.181348 2.203803 22 H 4.923024 4.289361 2.203795 2.897126 2.343530 23 H 4.541823 3.866659 2.181345 2.279753 2.897353 21 22 23 21 C 0.000000 22 H 1.098319 0.000000 23 H 1.098725 1.746809 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587405 0.000009 0.207631 2 6 0 0.755767 -0.691716 -0.889957 3 6 0 0.755783 0.691684 -0.889983 4 1 0 3.494694 0.000017 -0.422288 5 1 0 0.450597 -1.346245 -1.694878 6 1 0 0.450565 1.346229 -1.694869 7 1 0 2.855451 0.000012 1.267845 8 8 0 1.797194 -1.144053 -0.083188 9 8 0 1.797153 1.144051 -0.083150 10 6 0 -1.102732 -1.366372 0.287084 11 6 0 -1.102924 1.366415 0.286851 12 6 0 -0.813641 0.705852 1.466698 13 6 0 -0.813509 -0.705582 1.466812 14 1 0 -0.963836 -2.445314 0.238579 15 1 0 -0.964170 2.445369 0.238179 16 1 0 -0.370398 1.245589 2.299740 17 1 0 -0.370126 -1.245097 2.299922 18 6 0 -2.082733 0.778700 -0.707468 19 1 0 -3.087799 1.139833 -0.449364 20 1 0 -1.882666 1.171442 -1.713470 21 6 0 -2.082786 -0.778959 -0.707172 22 1 0 -1.883078 -1.172088 -1.713089 23 1 0 -3.087791 -1.139920 -0.448584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534074 0.9990749 0.9274507 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25151 1.28998 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41503 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56383 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18376 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88867 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 3 2PX -0.00012 -0.00024 -0.00093 -0.00014 0.00000 4 2PY 0.00039 -0.00019 0.00000 0.00000 -0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00119 -0.00250 -0.01346 0.00269 0.00000 7 3PX 0.00035 0.00074 0.00021 -0.00125 0.00000 8 3PY -0.00107 0.00051 0.00000 0.00000 -0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 10 4XX 0.00006 0.00013 -0.00874 0.00017 0.00000 11 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00017 0.00008 0.00000 0.00000 -0.00004 14 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 15 4YZ -0.00005 0.00003 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70247 -0.70194 17 2S -0.00003 0.00029 -0.00037 0.03462 -0.03560 18 2PX -0.00013 0.00022 0.00006 0.00042 -0.00032 19 2PY 0.00003 -0.00015 -0.00013 -0.00028 -0.00007 20 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 21 3S 0.00091 -0.00189 0.00100 -0.00728 0.01890 22 3PX 0.00080 -0.00079 0.00084 0.00005 -0.00001 23 3PY -0.00021 0.00064 0.00051 0.00055 0.00447 24 3PZ 0.00072 -0.00075 0.00071 -0.00060 0.00249 25 4XX -0.00005 0.00008 0.00012 -0.00638 0.00611 26 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 27 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 28 4XY 0.00000 -0.00008 0.00004 -0.00009 -0.00004 29 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 30 4YZ -0.00001 -0.00008 -0.00001 0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70159 0.70281 32 2S 0.00025 0.00016 -0.00037 0.03458 0.03564 33 2PX 0.00026 0.00004 0.00006 0.00042 0.00032 34 2PY 0.00013 0.00007 0.00013 0.00028 -0.00007 35 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 36 3S -0.00204 -0.00048 0.00100 -0.00726 -0.01891 37 3PX -0.00112 0.00012 0.00084 0.00005 0.00002 38 3PY -0.00063 -0.00024 -0.00051 -0.00056 0.00447 39 3PZ -0.00103 0.00009 0.00071 -0.00060 -0.00249 40 4XX 0.00010 0.00001 0.00012 -0.00638 -0.00611 41 4YY 0.00013 -0.00007 -0.00003 -0.00642 -0.00590 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 43 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00004 44 4XZ 0.00007 0.00001 0.00017 0.00020 0.00020 45 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 46 4 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 47 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 48 5 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 49 2S 0.00009 0.00004 0.00031 0.00163 -0.00089 50 6 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 51 2S -0.00003 0.00009 0.00031 0.00163 0.00089 52 7 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 53 2S 0.00006 0.00012 0.00248 0.00023 0.00000 54 8 O 1S -0.33157 0.93570 -0.00006 -0.00003 0.00013 55 2S -0.00853 0.02430 0.00005 0.00011 0.00031 56 2PX 0.00005 -0.00011 -0.00010 0.00010 -0.00007 57 2PY -0.00031 0.00082 0.00000 0.00004 0.00003 58 2PZ 0.00011 -0.00029 -0.00005 0.00003 -0.00003 59 3S -0.00464 0.01231 0.00094 -0.00008 -0.00324 60 3PX 0.00016 -0.00027 0.00058 -0.00043 0.00052 61 3PY -0.00004 0.00039 -0.00045 -0.00072 -0.00023 62 3PZ 0.00015 -0.00016 0.00039 0.00015 0.00001 63 4XX 0.00275 -0.00775 -0.00014 -0.00015 0.00034 64 4YY 0.00273 -0.00782 -0.00049 -0.00001 0.00036 65 4ZZ 0.00279 -0.00771 0.00005 -0.00005 0.00033 66 4XY 0.00001 -0.00003 -0.00025 0.00004 -0.00016 67 4XZ 0.00000 -0.00003 -0.00017 -0.00030 0.00037 68 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 69 9 O 1S 0.93569 0.33158 -0.00006 -0.00003 -0.00013 70 2S 0.02425 0.00867 0.00005 0.00011 -0.00031 71 2PX -0.00012 -0.00003 -0.00010 0.00010 0.00007 72 2PY -0.00083 -0.00027 0.00000 -0.00004 0.00003 73 2PZ -0.00030 -0.00010 -0.00005 0.00003 0.00003 74 3S 0.01249 0.00415 0.00094 -0.00008 0.00324 75 3PX -0.00031 -0.00004 0.00058 -0.00043 -0.00052 76 3PY -0.00033 -0.00021 0.00045 0.00072 -0.00023 77 3PZ -0.00022 0.00001 0.00039 0.00015 -0.00001 78 4XX -0.00775 -0.00274 -0.00014 -0.00015 -0.00034 79 4YY -0.00780 -0.00280 -0.00049 -0.00001 -0.00036 80 4ZZ -0.00775 -0.00269 0.00005 -0.00005 -0.00033 81 4XY 0.00003 0.00000 0.00025 -0.00004 -0.00016 82 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 83 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 84 10 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 85 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 86 2PX -0.00001 0.00005 0.00004 -0.00006 0.00005 87 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 88 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 89 3S -0.00055 0.00088 -0.00054 0.00143 -0.00418 90 3PX -0.00003 -0.00014 -0.00018 0.00077 -0.00116 91 3PY -0.00025 0.00035 -0.00038 0.00028 -0.00133 92 3PZ 0.00001 -0.00032 -0.00029 -0.00005 -0.00027 93 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 94 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 95 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 96 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 97 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 98 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 99 11 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 100 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 101 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 102 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 103 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 104 3S 0.00103 0.00013 -0.00054 0.00142 0.00418 105 3PX -0.00010 -0.00011 -0.00018 0.00077 0.00117 106 3PY -0.00042 -0.00003 0.00038 -0.00027 -0.00133 107 3PZ -0.00026 -0.00019 -0.00029 -0.00005 0.00027 108 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 109 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 110 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 111 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 112 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 113 4YZ 0.00002 0.00002 0.00002 0.00000 0.00001 114 12 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 115 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 116 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 117 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 118 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 119 3S -0.00091 0.00033 0.00056 0.00021 0.00042 120 3PX -0.00010 0.00002 0.00004 0.00015 0.00041 121 3PY 0.00027 -0.00010 0.00012 -0.00018 -0.00110 122 3PZ 0.00033 -0.00006 -0.00013 -0.00010 0.00054 123 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 124 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 125 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 126 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 127 4XZ -0.00002 -0.00001 0.00002 -0.00003 -0.00002 128 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 129 13 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 130 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 131 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 132 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 133 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 134 3S 0.00083 -0.00050 0.00056 0.00021 -0.00042 135 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 136 3PY 0.00025 -0.00015 -0.00012 0.00018 -0.00110 137 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 138 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 139 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 140 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 141 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 142 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 143 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 144 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 145 2S -0.00004 0.00006 -0.00012 -0.00010 0.00006 146 15 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 147 2S 0.00007 0.00001 -0.00012 -0.00011 -0.00006 148 16 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 149 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 150 17 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 151 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 152 18 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 153 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 154 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 156 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 157 3S -0.00096 -0.00008 0.00003 0.00021 -0.00052 158 3PX -0.00047 0.00000 0.00022 0.00031 0.00031 159 3PY 0.00011 -0.00013 -0.00017 0.00004 0.00019 160 3PZ -0.00017 -0.00005 0.00006 -0.00029 -0.00052 161 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 162 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 163 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 164 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 165 4XZ -0.00003 -0.00001 0.00002 -0.00002 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-0.000064 -0.020444 0.001625 10 C 0.000223 -0.020448 -0.000064 4.996753 -0.023076 -0.040453 11 C 0.000223 -0.000063 -0.020444 -0.023076 4.996735 0.567569 12 C -0.000027 0.002493 0.001625 -0.040453 0.567569 4.863721 13 C -0.000027 0.001624 0.002496 0.567550 -0.040451 0.513840 14 H 0.000003 0.000695 -0.000014 0.361729 0.000197 0.007059 15 H 0.000003 -0.000014 0.000694 0.000197 0.361727 -0.038390 16 H 0.000088 -0.000013 0.000454 0.005863 -0.049076 0.366953 17 H 0.000088 0.000455 -0.000013 -0.049077 0.005863 -0.050071 18 C -0.000003 0.000172 0.000367 -0.035088 0.371245 -0.024796 19 H 0.000000 -0.000001 -0.000024 0.002207 -0.034288 -0.005803 20 H -0.000001 -0.000004 0.000142 0.001628 -0.037714 0.003489 21 C -0.000003 0.000367 0.000172 0.371232 -0.035094 -0.030115 22 H -0.000001 0.000142 -0.000004 -0.037704 0.001630 0.000899 23 H 0.000000 -0.000024 -0.000001 -0.034292 0.002204 0.001828 13 14 15 16 17 18 1 C 0.002094 -0.000074 -0.000074 0.000109 0.000109 0.000003 2 C -0.014279 -0.008926 0.000944 0.000247 0.000046 -0.008675 3 C -0.027144 0.000945 -0.008924 0.000047 0.000247 -0.016327 4 H 0.000173 0.000000 0.000000 0.000002 0.000002 0.000003 5 H -0.000241 0.000007 -0.000045 0.000012 -0.000105 0.000177 6 H 0.001156 -0.000045 0.000007 -0.000105 0.000012 -0.002068 7 H -0.000027 0.000003 0.000003 0.000088 0.000088 -0.000003 8 O 0.001624 0.000695 -0.000014 -0.000013 0.000455 0.000172 9 O 0.002496 -0.000014 0.000694 0.000454 -0.000013 0.000367 10 C 0.567550 0.361729 0.000197 0.005863 -0.049077 -0.035088 11 C -0.040451 0.000197 0.361727 -0.049076 0.005863 0.371245 12 C 0.513840 0.007059 -0.038390 0.366953 -0.050071 -0.024796 13 C 4.863770 -0.038391 0.007059 -0.050072 0.366955 -0.030120 14 H -0.038391 0.610155 -0.000003 -0.000146 -0.007911 0.005215 15 H 0.007059 -0.000003 0.610158 -0.007911 -0.000146 -0.053192 16 H -0.050072 -0.000146 -0.007911 0.612038 -0.007056 0.005622 17 H 0.366955 -0.007911 -0.000146 -0.007056 0.612036 -0.000116 18 C -0.030120 0.005215 -0.053192 0.005622 -0.000116 5.075081 19 H 0.001826 -0.000109 -0.000543 -0.000064 -0.000002 0.368639 20 H 0.000899 -0.000165 -0.001210 -0.000185 0.000016 0.356908 21 C -0.024796 -0.053190 0.005215 -0.000116 0.005622 0.329150 22 H 0.003490 -0.001213 -0.000165 0.000016 -0.000185 -0.028746 23 H -0.005808 -0.000541 -0.000109 -0.000002 -0.000064 -0.035155 19 20 21 22 23 1 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 2 C 0.000388 0.000464 -0.016335 -0.005285 0.002106 3 C 0.002106 -0.005291 -0.008678 0.000464 0.000388 4 H 0.000000 0.000001 0.000003 0.000001 0.000000 5 H 0.000014 -0.000511 -0.002063 0.007908 -0.000275 6 H -0.000275 0.007915 0.000178 -0.000510 0.000014 7 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 8 O -0.000001 -0.000004 0.000367 0.000142 -0.000024 9 O -0.000024 0.000142 0.000172 -0.000004 -0.000001 10 C 0.002207 0.001628 0.371232 -0.037704 -0.034292 11 C -0.034288 -0.037714 -0.035094 0.001630 0.002204 12 C -0.005803 0.003489 -0.030115 0.000899 0.001828 13 C 0.001826 0.000899 -0.024796 0.003490 -0.005808 14 H -0.000109 -0.000165 -0.053190 -0.001213 -0.000541 15 H -0.000543 -0.001210 0.005215 -0.000165 -0.000109 16 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 17 H -0.000002 0.000016 0.005622 -0.000185 -0.000064 18 C 0.368639 0.356908 0.329150 -0.028746 -0.035155 19 H 0.601478 -0.043452 -0.035154 0.004710 -0.010679 20 H -0.043452 0.625260 -0.028744 -0.011487 0.004712 21 C -0.035154 -0.028744 5.075081 0.356915 0.368641 22 H 0.004710 -0.011487 0.356915 0.625235 -0.043448 23 H -0.010679 0.004712 0.368641 -0.043448 0.601475 Mulliken charges: 1 1 C 0.207934 2 C 0.078414 3 C 0.078412 4 H 0.126020 5 H 0.160070 6 H 0.160074 7 H 0.152574 8 O -0.478345 9 O -0.478340 10 C -0.147907 11 C -0.147906 12 C -0.101591 13 C -0.101604 14 H 0.124725 15 H 0.124721 16 H 0.123297 17 H 0.123296 18 C -0.278295 19 H 0.149023 20 H 0.127342 21 C -0.278292 22 H 0.127348 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486529 2 C 0.238484 3 C 0.238486 8 O -0.478345 9 O -0.478340 10 C -0.023182 11 C -0.023185 12 C 0.021706 13 C 0.021693 18 C -0.001930 21 C -0.001916 Electronic spatial extent (au): = 1485.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0000 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3031 ZZ= -62.1437 XY= 0.0001 XZ= 2.8248 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3015 ZZ= 1.8580 XY= 0.0001 XZ= 2.8248 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7668 YYY= 0.0004 ZZZ= -0.9056 XYY= -4.0793 XXY= 0.0005 XXZ= 0.4508 XZZ= 11.0209 YZZ= 0.0002 YYZ= -2.8065 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8752 YYYY= -453.5198 ZZZZ= -374.8244 XXXY= 0.0017 XXXZ= 18.8553 YYYX= -0.0014 YYYZ= 0.0007 ZZZX= 10.3958 ZZZY= 0.0032 XXYY= -281.2164 XXZZ= -255.2234 YYZZ= -134.5008 XXYZ= -0.0017 YYXZ= 1.1868 ZZXY= 0.0000 N-N= 6.491475108638D+02 E-N=-2.463402761873D+03 KE= 4.958692668944D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026241 2 O -19.168144 29.026377 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236773 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891282 9 O -10.184982 15.885134 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102110 2.290475 13 O -1.006405 2.783783 14 O -0.830583 1.393776 15 O -0.761102 1.732921 16 O -0.735993 1.473515 17 O -0.729958 1.511906 18 O -0.641461 1.871427 19 O -0.607854 1.697079 20 O -0.606735 1.504810 21 O -0.585295 1.405905 22 O -0.528810 1.344179 23 O -0.500666 1.235605 24 O -0.494693 0.988558 25 O -0.470843 1.372451 26 O -0.453097 1.129743 27 O -0.451441 1.558037 28 O -0.439879 1.455855 29 O -0.408474 1.373784 30 O -0.397517 1.222872 31 O -0.388484 1.335283 32 O -0.379535 1.737945 33 O -0.362678 1.576806 34 O -0.351207 2.031023 35 O -0.345829 1.372157 36 O -0.328510 2.080203 37 O -0.322522 1.474433 38 O -0.317248 1.376119 39 O -0.274650 1.485664 40 O -0.196482 1.364465 41 O -0.190511 1.731314 42 V -0.004621 1.485935 43 V 0.015433 1.609510 44 V 0.081002 0.915245 45 V 0.109309 1.687717 46 V 0.112675 1.183787 47 V 0.119646 0.934067 48 V 0.130580 1.027782 49 V 0.133836 1.168606 50 V 0.145658 1.769727 51 V 0.154503 1.476220 52 V 0.169647 1.340437 53 V 0.171656 1.165830 54 V 0.175189 1.480741 55 V 0.180020 1.674102 56 V 0.197234 1.279993 57 V 0.202997 1.210203 58 V 0.212503 2.247441 59 V 0.242898 1.377320 60 V 0.243186 1.426390 61 V 0.247893 1.298367 62 V 0.305767 1.659861 63 V 0.317429 1.461584 64 V 0.328674 1.784315 65 V 0.375843 2.420598 66 V 0.435525 1.974869 67 V 0.470778 1.836064 68 V 0.482679 1.849535 69 V 0.487315 1.723819 70 V 0.505733 1.943512 71 V 0.530406 2.089684 72 V 0.534091 2.108194 73 V 0.546820 2.682744 74 V 0.570173 2.010625 75 V 0.573647 2.105125 76 V 0.582503 1.892935 77 V 0.582921 2.333164 78 V 0.605967 2.037500 79 V 0.626446 1.941505 80 V 0.646684 2.544740 81 V 0.651716 2.585772 82 V 0.680286 2.396495 83 V 0.691773 2.207488 84 V 0.725478 2.419980 85 V 0.738148 2.502914 86 V 0.747125 2.102253 87 V 0.763057 2.595370 88 V 0.804861 2.689975 89 V 0.813040 2.493417 90 V 0.824735 2.636135 91 V 0.835676 2.550325 92 V 0.847810 2.543786 93 V 0.849115 2.717489 94 V 0.859105 2.467579 95 V 0.866605 2.758925 96 V 0.882290 2.477098 97 V 0.888055 2.763384 98 V 0.891082 2.716573 99 V 0.897250 2.421033 100 V 0.904014 2.640481 101 V 0.919503 2.645871 102 V 0.950546 2.581706 103 V 0.962276 2.723180 104 V 0.973367 2.502763 105 V 0.985606 2.701474 106 V 1.011367 2.627087 107 V 1.053441 2.444097 108 V 1.076103 2.863462 109 V 1.120448 2.670268 110 V 1.129668 2.448854 111 V 1.140315 2.491344 112 V 1.148101 2.912340 113 V 1.199615 2.731693 114 V 1.202980 2.410019 115 V 1.251513 2.442984 116 V 1.289979 2.614228 117 V 1.314339 3.088571 118 V 1.329324 2.513763 119 V 1.399921 2.550910 120 V 1.415033 2.593797 121 V 1.441405 2.613779 122 V 1.462987 2.614771 123 V 1.486732 2.665638 124 V 1.533140 2.751290 125 V 1.563834 2.815599 126 V 1.584148 2.784666 127 V 1.629012 2.826470 128 V 1.644009 2.794656 129 V 1.679878 2.875150 130 V 1.732415 2.883844 131 V 1.746838 2.873338 132 V 1.759805 3.108715 133 V 1.792150 3.008155 134 V 1.857999 3.081159 135 V 1.870901 3.167618 136 V 1.893806 3.375221 137 V 1.898638 3.266060 138 V 1.944176 3.272842 139 V 1.961283 3.453995 140 V 1.963131 3.439816 141 V 1.988867 3.731314 142 V 2.013140 3.677670 143 V 2.015457 3.676330 144 V 2.023244 3.500476 145 V 2.059241 3.569052 146 V 2.077817 3.498365 147 V 2.098820 3.469793 148 V 2.113572 3.535469 149 V 2.181257 3.674390 150 V 2.183756 3.631631 151 V 2.237836 3.551381 152 V 2.261891 3.625882 153 V 2.278189 3.580823 154 V 2.279616 3.533960 155 V 2.316279 3.724474 156 V 2.318613 3.591504 157 V 2.372396 3.754121 158 V 2.414594 3.847205 159 V 2.448600 3.809371 160 V 2.459890 3.794925 161 V 2.464069 3.874449 162 V 2.482326 3.840164 163 V 2.510889 4.035315 164 V 2.550429 3.953360 165 V 2.590777 4.382860 166 V 2.633658 4.414815 167 V 2.648745 4.252937 168 V 2.674129 4.230540 169 V 2.691906 4.389540 170 V 2.701503 4.314848 171 V 2.754746 4.306785 172 V 2.767620 4.287663 173 V 2.803459 4.638509 174 V 2.888667 4.501846 175 V 2.896727 4.660049 176 V 2.943395 4.756897 177 V 3.132757 4.935531 178 V 3.137585 4.878459 179 V 4.011905 10.923938 180 V 4.124298 10.774054 181 V 4.127734 10.127364 182 V 4.223128 10.317925 183 V 4.288351 10.231822 184 V 4.360765 10.435628 185 V 4.379912 10.329753 186 V 4.448624 10.394566 187 V 4.509000 10.502696 188 V 4.603261 10.567492 189 V 4.870954 11.529655 Total kinetic energy from orbitals= 4.958692668944D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|EW515|23-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,2.5568161369,0.0075949875,0.3248186981|C,0.7604568706,-0.6938556983 ,-0.8237198977|C,0.7572688255,0.6895237126,-0.8304351813|H,3.482549735 3,0.0068346329,-0.2776671658|H,0.4810311168,-1.3529614143,-1.634235222 7|H,0.4747612309,1.3394732584,-1.6472492352|H,2.7930094603,0.013309906 8,1.3925646422|O,1.7783155763,-1.1397800327,0.0160238429|O,1.772972487 3,1.1482910637,0.0049954291|C,-1.1308699415,-1.3674669619,0.3004400488 |C,-1.1373865819,1.3652795252,0.2869851464|C,-0.8820160744,0.711059255 1,1.4781402084|C,-0.8786178866,-0.7003529834,1.4850840547|H,-0.9880852 988,-2.4462830117,0.2613310578|H,-0.9997380364,2.4443273423,0.23726917 27|H,-0.4651557646,1.2558483501,2.3214498795|H,-0.4591190845,-1.234800 4424,2.3336857513|C,-2.0856320622,0.7704247609,-0.7333491526|H,-3.0988 075372,1.1303091151,-0.5071793977|H,-1.8564565154,1.1588598798,-1.7348 022965|C,-2.0820853392,-0.787210314,-0.7255208561|H,-1.8514496696,-1.1 846360137,-1.7231003771|H,-3.0935406476,-1.149406918,-0.4953741491||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=7.242e-009|RMSF= 2.548e-006|Dipole=-0.0374892,-0.0021465,-0.4277238|Quadrupole=0.204997 4,-1.7109517,1.5059543,0.0145271,2.0649151,0.0203896|PG=C01 [X(C9H12O2 )]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 24 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:44:18 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5568161369,0.0075949875,0.3248186981 C,0,0.7604568706,-0.6938556983,-0.8237198977 C,0,0.7572688255,0.6895237126,-0.8304351813 H,0,3.4825497353,0.0068346329,-0.2776671658 H,0,0.4810311168,-1.3529614143,-1.6342352227 H,0,0.4747612309,1.3394732584,-1.6472492352 H,0,2.7930094603,0.0133099068,1.3925646422 O,0,1.7783155763,-1.1397800327,0.0160238429 O,0,1.7729724873,1.1482910637,0.0049954291 C,0,-1.1308699415,-1.3674669619,0.3004400488 C,0,-1.1373865819,1.3652795252,0.2869851464 C,0,-0.8820160744,0.7110592551,1.4781402084 C,0,-0.8786178866,-0.7003529834,1.4850840547 H,0,-0.9880852988,-2.4462830117,0.2613310578 H,0,-0.9997380364,2.4443273423,0.2372691727 H,0,-0.4651557646,1.2558483501,2.3214498795 H,0,-0.4591190845,-1.2348004424,2.3336857513 C,0,-2.0856320622,0.7704247609,-0.7333491526 H,0,-3.0988075372,1.1303091151,-0.5071793977 H,0,-1.8564565154,1.1588598798,-1.7348022965 C,0,-2.0820853392,-0.787210314,-0.7255208561 H,0,-1.8514496696,-1.1846360137,-1.7231003771 H,0,-3.0935406476,-1.149406918,-0.4953741491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4114 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5834 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8888 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8904 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.5625 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.561 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2927 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2467 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9508 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.0508 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 116.4595 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 88.588 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 102.2627 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2493 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.9518 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 107.0499 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 116.4608 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 88.5783 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 102.2649 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 105.8403 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 105.839 calculate D2E/DX2 analytically ! ! A21 A(2,10,13) 97.3177 calculate D2E/DX2 analytically ! ! A22 A(2,10,14) 99.48 calculate D2E/DX2 analytically ! ! A23 A(2,10,21) 94.1934 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 119.0005 calculate D2E/DX2 analytically ! ! A25 A(13,10,21) 120.6673 calculate D2E/DX2 analytically ! ! A26 A(14,10,21) 115.9486 calculate D2E/DX2 analytically ! ! A27 A(3,11,12) 97.3142 calculate D2E/DX2 analytically ! ! A28 A(3,11,15) 99.4829 calculate D2E/DX2 analytically ! ! A29 A(3,11,18) 94.1872 calculate D2E/DX2 analytically ! ! A30 A(12,11,15) 119.0002 calculate D2E/DX2 analytically ! ! A31 A(12,11,18) 120.6709 calculate D2E/DX2 analytically ! ! A32 A(15,11,18) 115.9482 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.5416 calculate D2E/DX2 analytically ! ! A34 A(11,12,16) 120.1304 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 119.7623 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 118.5409 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 120.1314 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 119.762 calculate D2E/DX2 analytically ! ! A39 A(11,18,19) 108.0593 calculate D2E/DX2 analytically ! ! A40 A(11,18,20) 110.164 calculate D2E/DX2 analytically ! ! A41 A(11,18,21) 112.8253 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3232 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1843 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.963 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.8257 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 110.1657 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 108.0568 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9625 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.184 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3242 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -102.1875 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 136.1222 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 17.2557 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 102.1839 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -136.1257 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -17.2582 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0053 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -148.5308 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,11) 101.5774 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) 148.5315 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -0.0046 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -109.8964 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,6) -101.5793 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,9) 109.8846 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,11) -0.0072 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -10.7116 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) 141.6269 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) -123.7841 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,13) -57.09 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,14) -178.2218 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,21) 64.5808 calculate D2E/DX2 analytically ! ! D22 D(5,2,10,13) 174.1759 calculate D2E/DX2 analytically ! ! D23 D(5,2,10,14) 53.044 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,21) -64.1533 calculate D2E/DX2 analytically ! ! D25 D(8,2,10,13) 57.3841 calculate D2E/DX2 analytically ! ! D26 D(8,2,10,14) -63.7478 calculate D2E/DX2 analytically ! ! D27 D(8,2,10,21) 179.0549 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) 10.7187 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) -141.6289 calculate D2E/DX2 analytically ! ! D30 D(11,3,9,1) 123.7916 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,12) 57.1019 calculate D2E/DX2 analytically ! ! D32 D(2,3,11,15) 178.2333 calculate D2E/DX2 analytically ! ! D33 D(2,3,11,18) -64.5707 calculate D2E/DX2 analytically ! ! D34 D(6,3,11,12) -174.1649 calculate D2E/DX2 analytically ! ! D35 D(6,3,11,15) -53.0336 calculate D2E/DX2 analytically ! ! D36 D(6,3,11,18) 64.1624 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,12) -57.3739 calculate D2E/DX2 analytically ! ! D38 D(9,3,11,15) 63.7575 calculate D2E/DX2 analytically ! ! D39 D(9,3,11,18) -179.0465 calculate D2E/DX2 analytically ! ! D40 D(2,10,13,12) 66.027 calculate D2E/DX2 analytically ! ! D41 D(2,10,13,17) -99.6755 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,12) 171.1591 calculate D2E/DX2 analytically ! ! D43 D(14,10,13,17) 5.4567 calculate D2E/DX2 analytically ! ! D44 D(21,10,13,12) -33.2879 calculate D2E/DX2 analytically ! ! D45 D(21,10,13,17) 161.0096 calculate D2E/DX2 analytically ! ! D46 D(2,10,21,18) -69.515 calculate D2E/DX2 analytically ! ! D47 D(2,10,21,22) 55.101 calculate D2E/DX2 analytically ! ! D48 D(2,10,21,23) 169.674 calculate D2E/DX2 analytically ! ! D49 D(13,10,21,18) 31.552 calculate D2E/DX2 analytically ! ! D50 D(13,10,21,22) 156.1679 calculate D2E/DX2 analytically ! ! D51 D(13,10,21,23) -89.2591 calculate D2E/DX2 analytically ! ! D52 D(14,10,21,18) -172.1853 calculate D2E/DX2 analytically ! ! D53 D(14,10,21,22) -47.5694 calculate D2E/DX2 analytically ! ! D54 D(14,10,21,23) 67.0037 calculate D2E/DX2 analytically ! ! D55 D(3,11,12,13) -66.0225 calculate D2E/DX2 analytically ! ! D56 D(3,11,12,16) 99.6798 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,13) -171.1558 calculate D2E/DX2 analytically ! ! D58 D(15,11,12,16) -5.4535 calculate D2E/DX2 analytically ! ! D59 D(18,11,12,13) 33.2837 calculate D2E/DX2 analytically ! ! D60 D(18,11,12,16) -161.014 calculate D2E/DX2 analytically ! ! D61 D(3,11,18,19) -169.654 calculate D2E/DX2 analytically ! ! D62 D(3,11,18,20) -55.0816 calculate D2E/DX2 analytically ! ! D63 D(3,11,18,21) 69.5332 calculate D2E/DX2 analytically ! ! D64 D(12,11,18,19) 89.2863 calculate D2E/DX2 analytically ! ! D65 D(12,11,18,20) -156.1414 calculate D2E/DX2 analytically ! ! D66 D(12,11,18,21) -31.5265 calculate D2E/DX2 analytically ! ! D67 D(15,11,18,19) -66.9838 calculate D2E/DX2 analytically ! ! D68 D(15,11,18,20) 47.5886 calculate D2E/DX2 analytically ! ! D69 D(15,11,18,21) 172.2034 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,10) -0.003 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) 165.7536 calculate D2E/DX2 analytically ! ! D72 D(16,12,13,10) -165.7592 calculate D2E/DX2 analytically ! ! D73 D(16,12,13,17) -0.0027 calculate D2E/DX2 analytically ! ! D74 D(11,18,21,10) -0.0166 calculate D2E/DX2 analytically ! ! D75 D(11,18,21,22) -124.1959 calculate D2E/DX2 analytically ! ! D76 D(11,18,21,23) 120.1493 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) -120.1856 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.6351 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0197 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) 124.1604 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0189 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.6736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556816 0.007595 0.324819 2 6 0 0.760457 -0.693856 -0.823720 3 6 0 0.757269 0.689524 -0.830435 4 1 0 3.482550 0.006835 -0.277667 5 1 0 0.481031 -1.352961 -1.634235 6 1 0 0.474761 1.339473 -1.647249 7 1 0 2.793009 0.013310 1.392565 8 8 0 1.778316 -1.139780 0.016024 9 8 0 1.772972 1.148291 0.004995 10 6 0 -1.130870 -1.367467 0.300440 11 6 0 -1.137387 1.365280 0.286985 12 6 0 -0.882016 0.711059 1.478140 13 6 0 -0.878618 -0.700353 1.485084 14 1 0 -0.988085 -2.446283 0.261331 15 1 0 -0.999738 2.444327 0.237269 16 1 0 -0.465156 1.255848 2.321450 17 1 0 -0.459119 -1.234800 2.333686 18 6 0 -2.085632 0.770425 -0.733349 19 1 0 -3.098808 1.130309 -0.507179 20 1 0 -1.856457 1.158860 -1.734802 21 6 0 -2.082085 -0.787210 -0.725521 22 1 0 -1.851450 -1.184636 -1.723100 23 1 0 -3.093541 -1.149407 -0.495374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244567 0.000000 3 C 2.244551 1.383399 0.000000 4 H 1.104524 2.863377 2.863350 0.000000 5 H 3.161944 1.081404 2.212272 3.563487 0.000000 6 H 3.161946 2.212295 1.081402 3.563492 2.692473 7 H 1.093573 3.089218 3.089212 1.806981 4.046413 8 O 1.420523 1.392858 2.259509 2.074944 2.109917 9 O 1.420523 2.259527 1.392862 2.074964 3.257676 10 C 3.935787 2.301001 3.012500 4.848356 2.518214 11 C 3.935972 3.012559 2.301085 4.848507 3.701243 12 C 3.694669 3.157541 2.831473 4.756914 3.975545 13 C 3.694538 2.831463 3.157453 4.756805 3.464779 14 H 4.311830 2.702913 3.751200 5.127854 2.635683 15 H 4.312123 3.751290 2.703036 5.128102 4.484931 16 H 3.831056 3.898149 3.427743 4.888745 4.832039 17 H 3.830791 3.427710 3.897985 4.888515 4.079490 18 C 4.822235 3.201954 2.845708 5.638738 3.450815 19 H 5.825701 4.280385 3.894626 6.680504 4.500237 20 H 5.004441 3.333296 2.805301 5.652910 3.432668 21 C 4.822275 2.845770 3.202137 5.638816 2.777661 22 H 5.004817 2.805674 3.333877 5.653356 2.340234 23 H 5.825625 3.894693 4.280498 6.680513 3.757127 6 7 8 9 10 6 H 0.000000 7 H 4.046412 0.000000 8 O 3.257672 2.062543 0.000000 9 O 2.109933 2.062524 2.288104 0.000000 10 C 3.701226 4.300710 2.931910 3.853392 0.000000 11 C 2.518124 4.300947 3.853578 2.932029 2.732787 12 C 3.464651 3.741656 3.555384 3.067620 2.401911 13 C 3.975429 3.741487 3.067659 3.555148 1.382770 14 H 4.484925 4.650372 3.069218 4.539836 1.088927 15 H 2.635576 4.650751 4.540083 3.069460 3.814572 16 H 4.079339 3.608652 4.010884 3.222848 3.377786 17 H 4.831859 3.608300 3.222840 4.010506 2.145446 18 C 2.777525 5.375302 4.374990 3.946741 2.559467 19 H 3.756847 6.290487 5.404940 4.898662 3.280840 20 H 2.339842 5.719287 4.643351 4.024893 3.324307 21 C 3.451062 5.375283 3.946757 4.375076 1.514630 22 H 3.433386 5.719567 4.025141 4.643845 2.155778 23 H 4.500458 6.290286 4.898633 5.404881 2.129072 11 12 13 14 15 11 C 0.000000 12 C 1.382776 0.000000 13 C 2.401924 1.411433 0.000000 14 H 3.814572 3.385363 2.134907 0.000000 15 H 1.088927 2.134909 3.385369 4.890683 0.000000 16 H 2.145441 1.087078 2.167298 4.268878 2.458062 17 H 3.377787 2.167296 1.087078 2.458078 4.268865 18 C 1.514630 2.518512 2.922587 3.541357 2.218832 19 H 2.129103 3.005234 3.499954 4.223478 2.585912 20 H 2.155759 3.387190 3.844543 4.211374 2.505087 21 C 2.559460 2.922516 2.518462 2.218836 3.541366 22 H 3.324515 3.844659 3.387238 2.505019 4.211631 23 H 3.280590 3.499562 3.004954 2.586007 4.223234 16 17 18 19 20 16 H 0.000000 17 H 2.490686 0.000000 18 C 3.491902 4.009137 0.000000 19 H 3.866914 4.542270 1.098724 0.000000 20 H 4.289325 4.922881 1.098322 1.746800 0.000000 21 C 4.009062 3.491862 1.557659 2.181348 2.203803 22 H 4.923024 4.289361 2.203795 2.897126 2.343530 23 H 4.541823 3.866659 2.181345 2.279753 2.897353 21 22 23 21 C 0.000000 22 H 1.098319 0.000000 23 H 1.098725 1.746809 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587405 0.000009 0.207631 2 6 0 0.755767 -0.691716 -0.889957 3 6 0 0.755783 0.691684 -0.889983 4 1 0 3.494694 0.000017 -0.422288 5 1 0 0.450597 -1.346245 -1.694878 6 1 0 0.450565 1.346229 -1.694869 7 1 0 2.855451 0.000012 1.267845 8 8 0 1.797194 -1.144053 -0.083188 9 8 0 1.797153 1.144051 -0.083150 10 6 0 -1.102732 -1.366372 0.287084 11 6 0 -1.102924 1.366415 0.286851 12 6 0 -0.813641 0.705852 1.466698 13 6 0 -0.813509 -0.705582 1.466812 14 1 0 -0.963836 -2.445314 0.238579 15 1 0 -0.964170 2.445369 0.238179 16 1 0 -0.370398 1.245589 2.299740 17 1 0 -0.370126 -1.245097 2.299922 18 6 0 -2.082733 0.778700 -0.707468 19 1 0 -3.087799 1.139833 -0.449364 20 1 0 -1.882666 1.171442 -1.713470 21 6 0 -2.082786 -0.778959 -0.707172 22 1 0 -1.883078 -1.172088 -1.713089 23 1 0 -3.087791 -1.139920 -0.448584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534074 0.9990749 0.9274507 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889486944209 0.000016302904 0.392366483885 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889486944209 0.000016302904 0.392366483885 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889486944209 0.000016302904 0.392366483885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889486944209 0.000016302904 0.392366483885 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428193068569 -1.307153218748 -1.681775524881 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 1.428193068569 -1.307153218748 -1.681775524881 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 1.428193068569 -1.307153218748 -1.681775524881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428193068569 -1.307153218748 -1.681775524881 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428223598130 1.307092747114 -1.681823365294 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 1.428223598130 1.307092747114 -1.681823365294 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 1.428223598130 1.307092747114 -1.681823365294 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428223598130 1.307092747114 -1.681823365294 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.604015016403 0.000032857843 -0.798009243790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.604015016403 0.000032857843 -0.798009243790 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851504001621 -2.544033839693 -3.202854544330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851504001621 -2.544033839693 -3.202854544330 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851443648573 2.544003552603 -3.202838640318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851443648573 2.544003552603 -3.202838640318 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 5.396020579434 0.000023406109 2.395879636160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 5.396020579434 0.000023406109 2.395879636160 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396203956541 -2.161946697115 -0.157203005260 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.396203956541 -2.161946697115 -0.157203005260 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.396203956541 -2.161946697115 -0.157203005260 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396203956541 -2.161946697115 -0.157203005260 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396126382024 2.161943060710 -0.157129929432 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.396126382024 2.161943060710 -0.157129929432 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.396126382024 2.161943060710 -0.157129929432 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396126382024 2.161943060710 -0.157129929432 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.083860790017 -2.582069458547 0.542509420300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.083860790017 -2.582069458547 0.542509420300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.083860790017 -2.582069458547 0.542509420300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.083860790017 -2.582069458547 0.542509420300 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.084224728621 2.582150237208 0.542069472949 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.084224728621 2.582150237208 0.542069472949 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.084224728621 2.582150237208 0.542069472949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.084224728621 2.582150237208 0.542069472949 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.537558938483 1.333866682438 2.771658180482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.537558938483 1.333866682438 2.771658180482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.537558938483 1.333866682438 2.771658180482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.537558938483 1.333866682438 2.771658180482 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.537309950806 -1.333355897490 2.771873447924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.537309950806 -1.333355897490 2.771873447924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.537309950806 -1.333355897490 2.771873447924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.537309950806 -1.333355897490 2.771873447924 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.821385588329 -4.620974710394 0.450848576171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.821385588329 -4.620974710394 0.450848576171 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.822017690676 4.621077519305 0.450093624169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.822017690676 4.621077519305 0.450093624169 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.699950655884 2.353821905655 4.345878585107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.699950655884 2.353821905655 4.345878585107 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.699436591558 -2.352892785963 4.346222970650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.699436591558 -2.352892785963 4.346222970650 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935794177094 1.471530219325 -1.336921501204 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 C18 Shell 54 SP 3 bf 153 - 156 -3.935794177094 1.471530219325 -1.336921501204 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 C18 Shell 55 SP 1 bf 157 - 160 -3.935794177094 1.471530219325 -1.336921501204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935794177094 1.471530219325 -1.336921501204 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.835095149113 2.153971953592 -0.849174288235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.835095149113 2.153971953592 -0.849174288235 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.557723817397 2.213704801511 -3.237988809823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.557723817397 2.213704801511 -3.237988809823 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935894482521 -1.472018236234 -1.336360636353 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 C21 Shell 62 SP 3 bf 172 - 175 -3.935894482521 -1.472018236234 -1.336360636353 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 C21 Shell 63 SP 1 bf 176 - 179 -3.935894482521 -1.472018236234 -1.336360636353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935894482521 -1.472018236234 -1.336360636353 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.558500983116 -2.214925821259 -3.237269761204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.558500983116 -2.214925821259 -3.237269761204 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835078738680 -2.154136015891 -0.847700493866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835078738680 -2.154136015891 -0.847700493866 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1475108638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Endo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.04D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.94D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25151 1.28998 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41503 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56383 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18376 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88867 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12430 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 3 2PX -0.00012 -0.00024 -0.00093 -0.00014 0.00000 4 2PY 0.00039 -0.00019 0.00000 0.00000 -0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00123 -0.00248 -0.01346 0.00269 0.00000 7 3PX 0.00036 0.00073 0.00021 -0.00125 0.00000 8 3PY -0.00106 0.00053 0.00000 0.00000 -0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 10 4XX 0.00007 0.00013 -0.00874 0.00017 0.00000 11 4YY 0.00017 0.00034 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY -0.00017 0.00008 0.00000 0.00000 -0.00004 14 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 15 4YZ -0.00005 0.00003 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70229 -0.70211 17 2S -0.00003 0.00029 -0.00037 0.03461 -0.03561 18 2PX -0.00013 0.00022 0.00006 0.00042 -0.00032 19 2PY 0.00002 -0.00015 -0.00013 -0.00028 -0.00007 20 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 21 3S 0.00087 -0.00190 0.00100 -0.00728 0.01890 22 3PX 0.00079 -0.00081 0.00084 0.00005 -0.00001 23 3PY -0.00020 0.00065 0.00051 0.00055 0.00447 24 3PZ 0.00070 -0.00076 0.00071 -0.00060 0.00249 25 4XX -0.00005 0.00009 0.00012 -0.00638 0.00611 26 4YY -0.00013 0.00005 -0.00003 -0.00643 0.00589 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0.17241 171 21 C 1S 0.00000 0.00000 0.00014 0.00000 0.00010 172 2S 0.00000 -0.00013 -0.00231 -0.00011 -0.00182 173 2PX 0.00000 -0.00014 -0.00158 -0.00001 -0.00019 174 2PY 0.00000 -0.00033 -0.00474 -0.00033 -0.00489 175 2PZ 0.00109 -0.00001 -0.00023 -0.00012 -0.00167 176 3S 0.00000 -0.00222 -0.00949 -0.00129 -0.00248 177 3PX 0.00000 -0.00148 -0.00415 -0.00003 -0.00029 178 3PY 0.00000 -0.00193 -0.00662 -0.00262 -0.00791 179 3PZ 0.00071 -0.00002 -0.00039 -0.00133 -0.00418 180 4XX 0.00000 -0.00001 -0.00008 0.00000 0.00024 181 4YY 0.00000 0.00003 -0.00005 0.00002 -0.00015 182 4ZZ 0.00000 0.00000 0.00021 0.00000 -0.00007 183 4XY 0.00000 0.00006 0.00029 0.00000 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00001 0.00003 0.00006 0.00030 186 22 H 1S 0.00006 0.00000 0.00037 -0.00004 -0.00166 187 2S 0.00030 0.00043 0.00391 -0.00166 -0.00812 188 23 H 1S 0.00001 -0.00005 -0.00190 0.00000 0.00043 189 2S 0.00003 -0.00190 -0.00682 0.00037 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39946 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 176 3S -0.03468 0.23023 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00165 0.02726 0.00377 0.01179 0.08206 187 2S -0.00051 0.00973 0.00276 0.00737 0.05512 188 23 H 1S -0.00167 0.02754 0.08142 0.00962 0.00596 189 2S -0.00062 0.01033 0.05294 0.00574 0.00401 176 177 178 179 180 176 3S 0.31661 177 3PX 0.00000 0.08895 178 3PY 0.00000 0.00000 0.08740 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.02945 0.00216 0.00757 0.05194 -0.00099 187 2S -0.00241 0.00260 0.00718 0.05288 -0.00306 188 23 H 1S 0.03249 0.05357 0.00702 0.00302 0.00518 189 2S 0.00684 0.05341 0.00608 0.00314 0.00547 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 187 2S -0.00121 0.00568 0.00002 0.00009 0.00044 188 23 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 189 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17240 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67634 4 2PY 0.53364 5 2PZ 0.77480 6 3S 0.44897 7 3PX 0.18882 8 3PY 0.10122 9 3PZ 0.28843 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01051 13 4XY 0.02513 14 4XZ 0.01632 15 4YZ 0.01271 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75457 20 2PZ 0.64392 21 3S 0.48907 22 3PX 0.27372 23 3PY 0.17607 24 3PZ 0.24780 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75458 35 2PZ 0.64391 36 3S 0.48907 37 3PX 0.27372 38 3PY 0.17607 39 3PZ 0.24780 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54065 47 2S 0.33333 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31107 52 7 H 1S 0.54105 53 2S 0.30638 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90463 57 2PY 0.96623 58 2PZ 1.04403 59 3S 1.01130 60 3PX 0.48634 61 3PY 0.56109 62 3PZ 0.60066 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90463 72 2PY 0.96624 73 2PZ 1.04401 74 3S 1.01130 75 3PX 0.48634 76 3PY 0.56110 77 3PZ 0.60065 78 4XX 0.00298 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99262 85 2S 0.70375 86 2PX 0.60228 87 2PY 0.72574 88 2PZ 0.69715 89 3S 0.58679 90 3PX 0.33967 91 3PY 0.24543 92 3PZ 0.24620 93 4XX -0.01606 94 4YY 0.01166 95 4ZZ -0.00554 96 4XY 0.00345 97 4XZ 0.00783 98 4YZ 0.00693 99 11 C 1S 1.99262 100 2S 0.70375 101 2PX 0.60225 102 2PY 0.72573 103 2PZ 0.69718 104 3S 0.58678 105 3PX 0.33972 106 3PY 0.24542 107 3PZ 0.24617 108 4XX -0.01606 109 4YY 0.01166 110 4ZZ -0.00554 111 4XY 0.00345 112 4XZ 0.00783 113 4YZ 0.00693 114 12 C 1S 1.99196 115 2S 0.70788 116 2PX 0.60696 117 2PY 0.74878 118 2PZ 0.72128 119 3S 0.49775 120 3PX 0.40281 121 3PY 0.20002 122 3PZ 0.21533 123 4XX -0.01975 124 4YY 0.00166 125 4ZZ 0.00312 126 4XY 0.00646 127 4XZ 0.00532 128 4YZ 0.01200 129 13 C 1S 1.99196 130 2S 0.70787 131 2PX 0.60698 132 2PY 0.74878 133 2PZ 0.72128 134 3S 0.49776 135 3PX 0.40281 136 3PY 0.20002 137 3PZ 0.21534 138 4XX -0.01974 139 4YY 0.00166 140 4ZZ 0.00312 141 4XY 0.00646 142 4XZ 0.00532 143 4YZ 0.01200 144 14 H 1S 0.53316 145 2S 0.34211 146 15 H 1S 0.53316 147 2S 0.34212 148 16 H 1S 0.53326 149 2S 0.34345 150 17 H 1S 0.53326 151 2S 0.34345 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70887 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00535 166 4YZ 0.00752 167 19 H 1S 0.52925 168 2S 0.32172 169 20 H 1S 0.53342 170 2S 0.33924 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70886 174 2PY 0.68425 175 2PZ 0.71025 176 3S 0.58576 177 3PX 0.31161 178 3PY 0.27243 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653386 -0.062513 -0.062509 0.344929 0.005511 0.005511 2 C -0.062513 4.925799 0.511386 0.005054 0.363414 -0.045550 3 C -0.062509 0.511386 4.925815 0.005052 -0.045548 0.363413 4 H 0.344929 0.005054 0.005052 0.685943 0.000721 0.000721 5 H 0.005511 0.363414 -0.045548 0.000721 0.566946 -0.000242 6 H 0.005511 -0.045550 0.363413 0.000721 -0.000242 0.566940 7 H 0.370046 0.005084 0.005086 -0.067653 -0.000316 -0.000316 8 O 0.265670 0.232658 -0.040898 -0.050469 -0.034867 0.002095 9 O 0.265666 -0.040894 0.232652 -0.050465 0.002095 -0.034864 10 C 0.001062 0.108684 -0.005098 -0.000104 -0.025382 0.001566 11 C 0.001062 -0.005100 0.108679 -0.000104 0.001566 -0.025384 12 C 0.002093 -0.027134 -0.014275 0.000173 0.001155 -0.000242 13 C 0.002094 -0.014279 -0.027144 0.000173 -0.000241 0.001156 14 H -0.000074 -0.008926 0.000945 0.000000 0.000007 -0.000045 15 H -0.000074 0.000944 -0.008924 0.000000 -0.000045 0.000007 16 H 0.000109 0.000247 0.000047 0.000002 0.000012 -0.000105 17 H 0.000109 0.000046 0.000247 0.000002 -0.000105 0.000012 18 C 0.000003 -0.008675 -0.016327 0.000003 0.000177 -0.002068 19 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 20 H -0.000011 0.000464 -0.005291 0.000001 -0.000511 0.007915 21 C 0.000003 -0.016335 -0.008678 0.000003 -0.002063 0.000178 22 H -0.000011 -0.005285 0.000464 0.000001 0.007908 -0.000510 23 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 7 8 9 10 11 12 1 C 0.370046 0.265670 0.265666 0.001062 0.001062 0.002093 2 C 0.005084 0.232658 -0.040894 0.108684 -0.005100 -0.027134 3 C 0.005086 -0.040898 0.232652 -0.005098 0.108679 -0.014275 4 H -0.067653 -0.050469 -0.050465 -0.000104 -0.000104 0.000173 5 H -0.000316 -0.034867 0.002095 -0.025382 0.001566 0.001155 6 H -0.000316 0.002095 -0.034864 0.001566 -0.025384 -0.000242 7 H 0.603098 -0.034085 -0.034086 0.000223 0.000223 -0.000027 8 O -0.034085 8.198872 -0.046012 -0.020448 -0.000063 0.002493 9 O -0.034086 -0.046012 8.198860 -0.000064 -0.020444 0.001625 10 C 0.000223 -0.020448 -0.000064 4.996753 -0.023076 -0.040453 11 C 0.000223 -0.000063 -0.020444 -0.023076 4.996735 0.567569 12 C -0.000027 0.002493 0.001625 -0.040453 0.567569 4.863722 13 C -0.000027 0.001624 0.002496 0.567550 -0.040451 0.513840 14 H 0.000003 0.000695 -0.000014 0.361729 0.000197 0.007059 15 H 0.000003 -0.000014 0.000694 0.000197 0.361727 -0.038390 16 H 0.000088 -0.000013 0.000454 0.005863 -0.049076 0.366953 17 H 0.000088 0.000455 -0.000013 -0.049077 0.005863 -0.050071 18 C -0.000003 0.000172 0.000367 -0.035088 0.371245 -0.024796 19 H 0.000000 -0.000001 -0.000024 0.002207 -0.034288 -0.005803 20 H -0.000001 -0.000004 0.000142 0.001628 -0.037714 0.003489 21 C -0.000003 0.000367 0.000172 0.371232 -0.035094 -0.030115 22 H -0.000001 0.000142 -0.000004 -0.037704 0.001630 0.000899 23 H 0.000000 -0.000024 -0.000001 -0.034292 0.002204 0.001828 13 14 15 16 17 18 1 C 0.002094 -0.000074 -0.000074 0.000109 0.000109 0.000003 2 C -0.014279 -0.008926 0.000944 0.000247 0.000046 -0.008675 3 C -0.027144 0.000945 -0.008924 0.000047 0.000247 -0.016327 4 H 0.000173 0.000000 0.000000 0.000002 0.000002 0.000003 5 H -0.000241 0.000007 -0.000045 0.000012 -0.000105 0.000177 6 H 0.001156 -0.000045 0.000007 -0.000105 0.000012 -0.002068 7 H -0.000027 0.000003 0.000003 0.000088 0.000088 -0.000003 8 O 0.001624 0.000695 -0.000014 -0.000013 0.000455 0.000172 9 O 0.002496 -0.000014 0.000694 0.000454 -0.000013 0.000367 10 C 0.567550 0.361729 0.000197 0.005863 -0.049077 -0.035088 11 C -0.040451 0.000197 0.361727 -0.049076 0.005863 0.371245 12 C 0.513840 0.007059 -0.038390 0.366953 -0.050071 -0.024796 13 C 4.863769 -0.038391 0.007059 -0.050072 0.366955 -0.030120 14 H -0.038391 0.610155 -0.000003 -0.000146 -0.007911 0.005215 15 H 0.007059 -0.000003 0.610158 -0.007911 -0.000146 -0.053192 16 H -0.050072 -0.000146 -0.007911 0.612038 -0.007056 0.005622 17 H 0.366955 -0.007911 -0.000146 -0.007056 0.612037 -0.000116 18 C -0.030120 0.005215 -0.053192 0.005622 -0.000116 5.075081 19 H 0.001826 -0.000109 -0.000543 -0.000064 -0.000002 0.368639 20 H 0.000899 -0.000165 -0.001210 -0.000185 0.000016 0.356908 21 C -0.024796 -0.053190 0.005215 -0.000116 0.005622 0.329150 22 H 0.003490 -0.001213 -0.000165 0.000016 -0.000185 -0.028746 23 H -0.005808 -0.000541 -0.000109 -0.000002 -0.000064 -0.035155 19 20 21 22 23 1 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 2 C 0.000388 0.000464 -0.016335 -0.005285 0.002106 3 C 0.002106 -0.005291 -0.008678 0.000464 0.000388 4 H 0.000000 0.000001 0.000003 0.000001 0.000000 5 H 0.000014 -0.000511 -0.002063 0.007908 -0.000275 6 H -0.000275 0.007915 0.000178 -0.000510 0.000014 7 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 8 O -0.000001 -0.000004 0.000367 0.000142 -0.000024 9 O -0.000024 0.000142 0.000172 -0.000004 -0.000001 10 C 0.002207 0.001628 0.371232 -0.037704 -0.034292 11 C -0.034288 -0.037714 -0.035094 0.001630 0.002204 12 C -0.005803 0.003489 -0.030115 0.000899 0.001828 13 C 0.001826 0.000899 -0.024796 0.003490 -0.005808 14 H -0.000109 -0.000165 -0.053190 -0.001213 -0.000541 15 H -0.000543 -0.001210 0.005215 -0.000165 -0.000109 16 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 17 H -0.000002 0.000016 0.005622 -0.000185 -0.000064 18 C 0.368639 0.356908 0.329150 -0.028746 -0.035155 19 H 0.601478 -0.043452 -0.035154 0.004710 -0.010679 20 H -0.043452 0.625260 -0.028744 -0.011487 0.004712 21 C -0.035154 -0.028744 5.075081 0.356915 0.368641 22 H 0.004710 -0.011487 0.356915 0.625235 -0.043448 23 H -0.010679 0.004712 0.368641 -0.043448 0.601475 Mulliken charges: 1 1 C 0.207934 2 C 0.078415 3 C 0.078412 4 H 0.126020 5 H 0.160070 6 H 0.160074 7 H 0.152574 8 O -0.478345 9 O -0.478340 10 C -0.147907 11 C -0.147906 12 C -0.101591 13 C -0.101603 14 H 0.124725 15 H 0.124721 16 H 0.123297 17 H 0.123296 18 C -0.278295 19 H 0.149023 20 H 0.127342 21 C -0.278292 22 H 0.127348 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486528 2 C 0.238485 3 C 0.238486 8 O -0.478345 9 O -0.478340 10 C -0.023182 11 C -0.023185 12 C 0.021705 13 C 0.021693 18 C -0.001930 21 C -0.001916 APT charges: 1 1 C 0.812935 2 C 0.311561 3 C 0.311552 4 H -0.128393 5 H 0.010287 6 H 0.010283 7 H -0.052757 8 O -0.647135 9 O -0.647139 10 C 0.096388 11 C 0.096347 12 C -0.068018 13 C -0.068091 14 H -0.023344 15 H -0.023352 16 H 0.007984 17 H 0.007984 18 C 0.094290 19 H -0.051917 20 H -0.045917 21 C 0.094283 22 H -0.045910 23 H -0.051921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631785 2 C 0.321848 3 C 0.321835 8 O -0.647135 9 O -0.647139 10 C 0.073044 11 C 0.072994 12 C -0.060034 13 C -0.060107 18 C -0.003544 21 C -0.003547 Electronic spatial extent (au): = 1485.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0000 Z= -1.0838 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3031 ZZ= -62.1437 XY= 0.0001 XZ= 2.8248 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3015 ZZ= 1.8580 XY= 0.0001 XZ= 2.8248 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7668 YYY= 0.0004 ZZZ= -0.9056 XYY= -4.0793 XXY= 0.0004 XXZ= 0.4508 XZZ= 11.0209 YZZ= 0.0002 YYZ= -2.8065 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8753 YYYY= -453.5198 ZZZZ= -374.8244 XXXY= 0.0017 XXXZ= 18.8553 YYYX= -0.0014 YYYZ= 0.0007 ZZZX= 10.3958 ZZZY= 0.0032 XXYY= -281.2164 XXZZ= -255.2234 YYZZ= -134.5008 XXYZ= -0.0017 YYXZ= 1.1868 ZZXY= 0.0000 N-N= 6.491475108638D+02 E-N=-2.463402756770D+03 KE= 4.958692657092D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026244 2 O -19.168144 29.026374 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891280 9 O -10.184982 15.885136 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102110 2.290475 13 O -1.006405 2.783783 14 O -0.830583 1.393776 15 O -0.761102 1.732921 16 O -0.735993 1.473515 17 O -0.729958 1.511906 18 O -0.641461 1.871427 19 O -0.607854 1.697078 20 O -0.606735 1.504811 21 O -0.585295 1.405905 22 O -0.528810 1.344179 23 O -0.500666 1.235605 24 O -0.494693 0.988558 25 O -0.470843 1.372450 26 O -0.453097 1.129744 27 O -0.451441 1.558036 28 O -0.439879 1.455854 29 O -0.408474 1.373784 30 O -0.397517 1.222872 31 O -0.388484 1.335283 32 O -0.379535 1.737945 33 O -0.362678 1.576806 34 O -0.351207 2.031023 35 O -0.345829 1.372158 36 O -0.328510 2.080204 37 O -0.322522 1.474432 38 O -0.317248 1.376119 39 O -0.274650 1.485664 40 O -0.196482 1.364464 41 O -0.190511 1.731314 42 V -0.004621 1.485935 43 V 0.015433 1.609510 44 V 0.081002 0.915245 45 V 0.109309 1.687717 46 V 0.112675 1.183786 47 V 0.119646 0.934067 48 V 0.130580 1.027782 49 V 0.133836 1.168606 50 V 0.145658 1.769727 51 V 0.154504 1.476220 52 V 0.169647 1.340437 53 V 0.171656 1.165829 54 V 0.175189 1.480741 55 V 0.180020 1.674103 56 V 0.197234 1.279993 57 V 0.202997 1.210203 58 V 0.212503 2.247440 59 V 0.242898 1.377320 60 V 0.243186 1.426390 61 V 0.247893 1.298367 62 V 0.305767 1.659861 63 V 0.317429 1.461584 64 V 0.328674 1.784315 65 V 0.375843 2.420598 66 V 0.435525 1.974869 67 V 0.470778 1.836065 68 V 0.482679 1.849535 69 V 0.487315 1.723819 70 V 0.505733 1.943512 71 V 0.530406 2.089684 72 V 0.534091 2.108195 73 V 0.546820 2.682744 74 V 0.570173 2.010625 75 V 0.573647 2.105125 76 V 0.582503 1.892936 77 V 0.582922 2.333164 78 V 0.605967 2.037500 79 V 0.626446 1.941505 80 V 0.646684 2.544741 81 V 0.651716 2.585772 82 V 0.680286 2.396495 83 V 0.691773 2.207488 84 V 0.725478 2.419980 85 V 0.738148 2.502915 86 V 0.747125 2.102253 87 V 0.763058 2.595370 88 V 0.804861 2.689975 89 V 0.813040 2.493417 90 V 0.824735 2.636135 91 V 0.835676 2.550325 92 V 0.847810 2.543786 93 V 0.849115 2.717489 94 V 0.859105 2.467579 95 V 0.866605 2.758925 96 V 0.882290 2.477098 97 V 0.888055 2.763384 98 V 0.891082 2.716574 99 V 0.897250 2.421033 100 V 0.904014 2.640481 101 V 0.919503 2.645871 102 V 0.950546 2.581706 103 V 0.962276 2.723180 104 V 0.973367 2.502763 105 V 0.985607 2.701475 106 V 1.011367 2.627086 107 V 1.053441 2.444097 108 V 1.076103 2.863462 109 V 1.120448 2.670269 110 V 1.129668 2.448854 111 V 1.140315 2.491344 112 V 1.148101 2.912340 113 V 1.199615 2.731693 114 V 1.202980 2.410019 115 V 1.251513 2.442984 116 V 1.289979 2.614228 117 V 1.314339 3.088571 118 V 1.329324 2.513763 119 V 1.399922 2.550910 120 V 1.415033 2.593797 121 V 1.441406 2.613779 122 V 1.462987 2.614771 123 V 1.486732 2.665638 124 V 1.533140 2.751290 125 V 1.563834 2.815599 126 V 1.584148 2.784666 127 V 1.629012 2.826470 128 V 1.644009 2.794656 129 V 1.679879 2.875150 130 V 1.732415 2.883844 131 V 1.746838 2.873338 132 V 1.759805 3.108715 133 V 1.792150 3.008155 134 V 1.857999 3.081159 135 V 1.870901 3.167618 136 V 1.893806 3.375221 137 V 1.898638 3.266060 138 V 1.944176 3.272842 139 V 1.961283 3.453996 140 V 1.963131 3.439816 141 V 1.988867 3.731314 142 V 2.013140 3.677671 143 V 2.015457 3.676329 144 V 2.023244 3.500476 145 V 2.059241 3.569052 146 V 2.077817 3.498365 147 V 2.098820 3.469793 148 V 2.113572 3.535469 149 V 2.181257 3.674390 150 V 2.183756 3.631631 151 V 2.237836 3.551381 152 V 2.261891 3.625882 153 V 2.278190 3.580823 154 V 2.279617 3.533960 155 V 2.316279 3.724474 156 V 2.318613 3.591504 157 V 2.372396 3.754121 158 V 2.414594 3.847205 159 V 2.448600 3.809370 160 V 2.459890 3.794925 161 V 2.464069 3.874449 162 V 2.482326 3.840164 163 V 2.510889 4.035315 164 V 2.550429 3.953360 165 V 2.590777 4.382860 166 V 2.633658 4.414815 167 V 2.648745 4.252937 168 V 2.674129 4.230540 169 V 2.691906 4.389540 170 V 2.701503 4.314848 171 V 2.754746 4.306785 172 V 2.767620 4.287663 173 V 2.803459 4.638509 174 V 2.888667 4.501846 175 V 2.896727 4.660049 176 V 2.943395 4.756897 177 V 3.132757 4.935531 178 V 3.137585 4.878459 179 V 4.011905 10.923938 180 V 4.124298 10.774054 181 V 4.127734 10.127364 182 V 4.223128 10.317925 183 V 4.288351 10.231822 184 V 4.360765 10.435628 185 V 4.379912 10.329753 186 V 4.448624 10.394566 187 V 4.509000 10.502696 188 V 4.603261 10.567492 189 V 4.870954 11.529655 Total kinetic energy from orbitals= 4.958692657092D+02 Exact polarizability: 113.354 -0.001 96.187 -1.769 0.000 95.221 Approx polarizability: 162.473 -0.004 176.001 -16.888 -0.002 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9294 -6.3963 -4.6509 -4.5597 -0.0011 -0.0008 Low frequencies --- 0.0006 65.8806 111.0372 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1850999 6.7618350 5.4607194 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9294 65.8702 111.0365 Red. masses -- 7.0576 3.4204 2.2866 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3408 1.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 3 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 4 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 5 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 6 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 7 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 11 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 12 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 13 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 14 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 15 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 16 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 17 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 18 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 19 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 20 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 21 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 22 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 23 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8421 162.6186 167.5959 Red. masses -- 4.4018 2.6031 4.6607 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 3 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 4 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 5 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 6 1 0.00 0.04 0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 7 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 11 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 12 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 13 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 14 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 15 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 16 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 17 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 18 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 19 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 20 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 21 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 22 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 23 1 -0.20 0.18 0.12 -0.09 0.18 0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5601 264.5639 391.1413 Red. masses -- 4.1731 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7801 3.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 3 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 5 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 6 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 7 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 11 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 12 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 13 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 14 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 15 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 16 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 17 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 20 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 22 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5247 549.2877 582.5701 Red. masses -- 3.2831 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7669 IR Inten -- 3.0238 0.0082 1.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 3 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 4 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 5 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 6 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 7 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 8 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 9 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 10 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 11 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 12 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 13 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 14 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 15 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 16 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 18 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 19 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 21 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 22 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 13 14 15 A A A Frequencies -- 597.3782 700.9929 744.6285 Red. masses -- 5.4916 1.1696 6.5810 Frc consts -- 1.1546 0.3386 2.1499 IR Inten -- 2.4058 19.8447 1.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 3 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 4 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 5 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 6 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 7 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 11 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 12 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 13 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 14 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 15 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 16 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 17 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 18 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 19 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 21 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 22 1 0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.1944 817.5852 818.3681 Red. masses -- 1.1467 1.6026 1.5538 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4375 0.9773 26.5982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 3 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 4 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 5 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 0.20 -0.48 6 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 0.20 0.48 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 8 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 9 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 10 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 11 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 12 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 13 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 14 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 15 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 16 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 18 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 19 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 21 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 22 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 23 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 19 20 21 A A A Frequencies -- 837.6013 849.3878 866.8365 Red. masses -- 1.9908 1.6202 3.8482 Frc consts -- 0.8229 0.6887 1.7037 IR Inten -- 0.6365 1.7939 11.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 3 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 4 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 6 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 11 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 12 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 13 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 14 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 15 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 16 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 17 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 18 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 19 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 20 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 21 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 22 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 23 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8614 961.4558 961.7354 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1788 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.02 0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 3 6 -0.02 0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 4 1 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 5 1 -0.05 -0.03 0.06 0.09 0.16 -0.12 0.03 0.01 0.01 6 1 0.05 -0.03 -0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 7 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 10 6 0.08 -0.13 0.03 -0.08 0.00 0.01 0.01 -0.10 0.00 11 6 -0.08 -0.13 -0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 12 6 -0.02 0.04 -0.05 0.05 0.02 -0.01 0.12 0.04 0.03 13 6 0.02 0.04 0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 14 1 0.26 -0.11 0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 15 1 -0.26 -0.11 -0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 16 1 0.10 0.23 -0.24 -0.31 0.09 0.13 -0.53 0.12 0.32 17 1 -0.10 0.23 0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 18 6 0.10 0.04 0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 19 1 0.16 0.21 0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 20 1 0.21 0.25 0.21 -0.01 0.03 0.03 0.09 0.06 0.03 21 6 -0.10 0.04 -0.11 0.02 0.03 0.01 0.07 0.04 0.01 22 1 -0.21 0.25 -0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 23 1 -0.16 0.21 -0.12 -0.02 0.15 0.01 0.08 0.07 0.11 25 26 27 A A A Frequencies -- 972.1184 1008.1349 1016.8795 Red. masses -- 3.5432 1.7772 5.8228 Frc consts -- 1.9728 1.0642 3.5475 IR Inten -- 62.0171 6.3570 2.3079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 2 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 3 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 4 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 5 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 6 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 7 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 8 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 10 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 11 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 12 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 13 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 14 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 15 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 16 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 17 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 18 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 19 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 20 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 21 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 22 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 23 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9493 1051.8549 1072.3456 Red. masses -- 2.8536 2.0157 1.8902 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6120 5.3953 82.5792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 0.01 2 6 0.02 0.02 0.03 0.03 0.01 0.01 0.06 0.10 0.05 3 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 4 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 0.11 5 1 0.05 0.10 -0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 6 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 7 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 8 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 9 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 10 6 -0.04 0.14 0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 11 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 12 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 -0.01 0.03 0.01 13 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 14 1 0.19 0.16 0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 15 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 16 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 0.03 0.10 -0.05 17 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 18 6 0.03 0.15 0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 19 1 0.04 0.18 0.05 0.21 -0.05 0.40 0.05 0.14 0.04 20 1 0.18 0.30 0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 21 6 0.03 -0.15 0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 22 1 0.18 -0.30 0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 23 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 31 32 33 A A A Frequencies -- 1080.2153 1111.3772 1163.9615 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0761 1.2707 1.2019 IR Inten -- 1.4128 4.7895 9.4317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 4 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 5 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 6 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 7 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 8 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 11 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 12 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 14 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 15 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 16 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 17 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 18 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 19 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 20 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 22 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6608 1191.3273 1198.8620 Red. masses -- 1.1789 1.1627 1.9784 Frc consts -- 0.9797 0.9723 1.6754 IR Inten -- 65.2280 0.0072 235.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 3 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 4 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 5 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 6 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 7 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 11 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 12 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 13 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 14 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 15 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 17 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 18 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5548 1233.9269 1290.5965 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3205 4.8096 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 5 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 6 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 7 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 15 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 17 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 -0.03 19 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0102 1324.0205 1370.2931 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8602 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.36 -0.46 0.22 0.14 -0.07 0.02 0.01 0.00 0.00 6 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 -0.01 0.00 0.00 7 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 11 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 12 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 13 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 14 1 0.00 0.00 0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 15 1 0.00 0.00 -0.01 0.06 0.02 0.03 0.16 0.01 0.28 16 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 17 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 18 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 19 1 -0.02 -0.07 -0.03 0.13 0.27 0.13 0.13 0.29 0.13 20 1 0.00 0.07 0.02 0.23 0.42 0.23 0.18 0.35 0.17 21 6 0.00 0.00 0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 22 1 0.00 0.07 -0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 23 1 0.02 -0.06 0.03 0.13 -0.27 0.14 -0.13 0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1418 1459.6455 1461.2557 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4395 58.7563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 2 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 4 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 5 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 6 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 7 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 10 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 11 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 12 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 13 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 14 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 15 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 16 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 18 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 19 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 21 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 22 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5670 1518.1598 1539.0060 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7044 0.8049 9.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 5 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 6 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 7 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 11 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 12 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 13 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 14 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 15 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 16 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 17 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 20 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 21 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9774 1573.4781 1613.1422 Red. masses -- 2.6991 1.2335 3.8024 Frc consts -- 3.9148 1.7993 5.8298 IR Inten -- 18.6274 1.2144 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 3 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 4 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 5 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 6 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 7 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 11 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 12 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 13 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 14 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 15 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 16 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 19 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7526 3016.4992 3032.3273 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7451 IR Inten -- 203.7043 36.2129 76.4869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.48 0.16 0.14 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.16 -0.43 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.41 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.50 -0.17 0.14 55 56 57 A A A Frequencies -- 3033.4181 3058.2837 3111.4345 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2503 IR Inten -- 3.7423 54.7751 40.9724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 -0.37 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 20 1 -0.11 -0.20 0.53 0.10 0.19 -0.49 0.00 0.00 0.00 21 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 22 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.35 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3516 3163.3297 3182.8011 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0029 2.4068 29.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 11 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 12 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 13 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 14 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 15 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 16 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 17 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6334 3240.2385 3259.6205 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2847 0.3584 8.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 6 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.893901806.412331945.91612 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.3 (Joules/Mol) 121.38750 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.76 189.69 233.97 241.13 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.96 1176.32 1177.45 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.06 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.59 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.41 2263.88 2320.95 4268.49 4340.06 4362.84 4364.41 4400.18 4476.65 4547.04 4551.32 4579.34 4602.11 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133229D-72 -72.875402 -167.801815 Total V=0 0.126516D+17 16.102144 37.076557 Vib (Bot) 0.280150D-86 -86.552610 -199.294749 Vib (Bot) 1 0.313275D+01 0.495926 1.141912 Vib (Bot) 2 0.184414D+01 0.265793 0.612011 Vib (Bot) 3 0.154557D+01 0.189088 0.435390 Vib (Bot) 4 0.124218D+01 0.094185 0.216868 Vib (Bot) 5 0.120339D+01 0.080406 0.185142 Vib (Bot) 6 0.845961D+00 -0.072650 -0.167282 Vib (Bot) 7 0.732499D+00 -0.135193 -0.311294 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779538 Vib (Bot) 9 0.303867D+00 -0.517316 -1.191165 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260895D+00 -0.583534 -1.343636 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.266034D+03 2.424937 5.583623 Vib (V=0) 1 0.367240D+01 0.564950 1.300846 Vib (V=0) 2 0.241072D+01 0.382146 0.879924 Vib (V=0) 3 0.212443D+01 0.327242 0.753504 Vib (V=0) 4 0.183903D+01 0.264590 0.609240 Vib (V=0) 5 0.180313D+01 0.256027 0.589523 Vib (V=0) 6 0.148268D+01 0.171046 0.393848 Vib (V=0) 7 0.138688D+01 0.142039 0.327056 Vib (V=0) 8 0.117848D+01 0.071321 0.164223 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645101D+06 5.809628 13.377163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001858 -0.000001344 -0.000005781 2 6 0.000006771 0.000005252 0.000001245 3 6 0.000004055 0.000005559 0.000003911 4 1 0.000002687 0.000001733 0.000003025 5 1 -0.000002215 0.000000263 0.000000968 6 1 0.000001555 -0.000001413 -0.000000377 7 1 -0.000001463 -0.000001344 0.000001163 8 8 -0.000000601 -0.000004796 0.000008154 9 8 -0.000006448 -0.000002435 -0.000002135 10 6 0.000000021 -0.000001844 -0.000002644 11 6 0.000000349 -0.000002690 0.000003325 12 6 -0.000002955 0.000002647 -0.000004228 13 6 -0.000000551 0.000000546 0.000002218 14 1 0.000000668 0.000000008 -0.000000757 15 1 0.000000588 -0.000000217 -0.000000859 16 1 -0.000001130 -0.000000122 -0.000000437 17 1 -0.000001751 -0.000000201 -0.000000091 18 6 0.000000496 0.000000789 -0.000000534 19 1 0.000000216 -0.000000080 -0.000001073 20 1 0.000000352 0.000000228 -0.000001080 21 6 -0.000000551 -0.000000286 -0.000001031 22 1 0.000001624 -0.000000286 -0.000000712 23 1 0.000000142 0.000000031 -0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008154 RMS 0.000002530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008254 RMS 0.000001121 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.56947 -0.56942 -0.17308 0.17306 0.15253 D17 D44 D59 D66 D49 1 -0.15252 -0.12041 0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 80.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013307 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R2 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R3 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34826 0.00000 0.00000 0.00006 0.00006 4.34833 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R11 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R16 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R17 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A3 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A4 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A7 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A8 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A10 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A11 1.54615 0.00000 0.00000 -0.00010 -0.00010 1.54605 A12 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A13 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A14 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A15 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A17 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A18 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A19 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 A20 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A21 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A22 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A23 1.64399 0.00000 0.00000 -0.00005 -0.00005 1.64394 A24 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A25 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A26 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A27 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A28 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A29 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A30 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A31 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A32 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A33 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A34 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A35 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A36 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A37 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A38 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A39 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A40 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A43 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A46 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A47 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A48 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A49 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A50 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 D1 -1.78351 0.00000 0.00000 0.00026 0.00026 -1.78325 D2 2.37578 0.00000 0.00000 0.00026 0.00026 2.37604 D3 0.30117 0.00000 0.00000 0.00027 0.00027 0.30144 D4 1.78345 0.00000 0.00000 -0.00020 -0.00020 1.78325 D5 -2.37584 0.00000 0.00000 -0.00019 -0.00019 -2.37604 D6 -0.30121 0.00000 0.00000 -0.00023 -0.00023 -0.30144 D7 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D8 -2.59235 0.00000 0.00000 -0.00004 -0.00004 -2.59240 D9 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D10 2.59236 0.00000 0.00000 0.00003 0.00003 2.59239 D11 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D12 -1.91805 0.00000 0.00000 0.00011 0.00011 -1.91794 D13 -1.77289 0.00000 0.00000 0.00004 0.00004 -1.77285 D14 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D15 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00000 D16 -0.18695 0.00000 0.00000 -0.00022 -0.00022 -0.18717 D17 2.47186 0.00000 0.00000 -0.00011 -0.00011 2.47174 D18 -2.16044 0.00000 0.00000 -0.00021 -0.00021 -2.16065 D19 -0.99641 0.00000 0.00000 -0.00010 -0.00010 -0.99651 D20 -3.11056 0.00000 0.00000 -0.00010 -0.00010 -3.11066 D21 1.12715 0.00000 0.00000 -0.00009 -0.00009 1.12706 D22 3.03994 0.00000 0.00000 -0.00008 -0.00008 3.03987 D23 0.92579 0.00000 0.00000 -0.00007 -0.00007 0.92572 D24 -1.11969 0.00000 0.00000 -0.00006 -0.00006 -1.11975 D25 1.00154 0.00000 0.00000 -0.00009 -0.00009 1.00145 D26 -1.11261 0.00000 0.00000 -0.00009 -0.00009 -1.11270 D27 3.12510 0.00000 0.00000 -0.00008 -0.00008 3.12502 D28 0.18708 0.00000 0.00000 0.00009 0.00009 0.18717 D29 -2.47189 0.00000 0.00000 0.00015 0.00015 -2.47174 D30 2.16057 0.00000 0.00000 0.00008 0.00008 2.16065 D31 0.99662 0.00000 0.00000 -0.00011 -0.00011 0.99651 D32 3.11076 0.00000 0.00000 -0.00010 -0.00010 3.11066 D33 -1.12697 0.00000 0.00000 -0.00009 -0.00009 -1.12706 D34 -3.03975 0.00000 0.00000 -0.00011 -0.00011 -3.03987 D35 -0.92561 0.00000 0.00000 -0.00011 -0.00011 -0.92572 D36 1.11985 0.00000 0.00000 -0.00010 -0.00010 1.11975 D37 -1.00136 0.00000 0.00000 -0.00008 -0.00008 -1.00145 D38 1.11278 0.00000 0.00000 -0.00008 -0.00008 1.11270 D39 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D40 1.15239 0.00000 0.00000 -0.00004 -0.00004 1.15234 D41 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D42 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D43 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D44 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D45 2.81015 0.00000 0.00000 0.00004 0.00004 2.81018 D46 -1.21327 0.00000 0.00000 -0.00016 -0.00016 -1.21342 D47 0.96169 0.00000 0.00000 -0.00017 -0.00017 0.96153 D48 2.96137 0.00000 0.00000 -0.00017 -0.00017 2.96120 D49 0.55069 0.00000 0.00000 -0.00021 -0.00021 0.55048 D50 2.72564 0.00000 0.00000 -0.00022 -0.00022 2.72542 D51 -1.55786 0.00000 0.00000 -0.00022 -0.00022 -1.55809 D52 -3.00520 0.00000 0.00000 -0.00014 -0.00014 -3.00534 D53 -0.83024 0.00000 0.00000 -0.00015 -0.00015 -0.83039 D54 1.16943 0.00000 0.00000 -0.00015 -0.00015 1.16928 D55 -1.15231 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D56 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D57 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D58 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D59 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D60 -2.81022 0.00000 0.00000 0.00004 0.00004 -2.81018 D61 -2.96102 0.00000 0.00000 -0.00018 -0.00018 -2.96120 D62 -0.96136 0.00000 0.00000 -0.00017 -0.00017 -0.96153 D63 1.21358 0.00000 0.00000 -0.00016 -0.00016 1.21342 D64 1.55834 0.00000 0.00000 -0.00025 -0.00025 1.55809 D65 -2.72518 0.00000 0.00000 -0.00025 -0.00025 -2.72543 D66 -0.55024 0.00000 0.00000 -0.00024 -0.00024 -0.55048 D67 -1.16909 0.00000 0.00000 -0.00019 -0.00019 -1.16928 D68 0.83058 0.00000 0.00000 -0.00019 -0.00019 0.83039 D69 3.00552 0.00000 0.00000 -0.00018 -0.00018 3.00534 D70 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D71 2.89295 0.00000 0.00000 0.00004 0.00004 2.89298 D72 -2.89304 0.00000 0.00000 0.00006 0.00006 -2.89298 D73 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D74 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D75 -2.16763 0.00000 0.00000 0.00031 0.00031 -2.16732 D76 2.09700 0.00000 0.00000 0.00032 0.00032 2.09732 D77 -2.09764 0.00000 0.00000 0.00032 0.00032 -2.09732 D78 2.01821 0.00000 0.00000 0.00034 0.00034 2.01855 D79 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D80 2.16701 0.00000 0.00000 0.00031 0.00031 2.16732 D81 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D82 -2.01889 0.00000 0.00000 0.00034 0.00034 -2.01855 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.824768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,11) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(11,18) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4114 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0871 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5834 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8888 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8904 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.5625 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.561 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2927 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2467 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9508 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.0508 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.4595 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.588 -DE/DX = 0.0 ! ! A12 A(8,2,10) 102.2627 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2493 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9518 -DE/DX = 0.0 ! ! A15 A(2,3,11) 107.0499 -DE/DX = 0.0 ! ! A16 A(6,3,9) 116.4608 -DE/DX = 0.0 ! ! A17 A(6,3,11) 88.5783 -DE/DX = 0.0 ! ! A18 A(9,3,11) 102.2649 -DE/DX = 0.0 ! ! A19 A(1,8,2) 105.8403 -DE/DX = 0.0 ! ! A20 A(1,9,3) 105.839 -DE/DX = 0.0 ! ! A21 A(2,10,13) 97.3177 -DE/DX = 0.0 ! ! A22 A(2,10,14) 99.48 -DE/DX = 0.0 ! ! A23 A(2,10,21) 94.1934 -DE/DX = 0.0 ! ! A24 A(13,10,14) 119.0005 -DE/DX = 0.0 ! ! A25 A(13,10,21) 120.6673 -DE/DX = 0.0 ! ! A26 A(14,10,21) 115.9486 -DE/DX = 0.0 ! ! A27 A(3,11,12) 97.3142 -DE/DX = 0.0 ! ! A28 A(3,11,15) 99.4829 -DE/DX = 0.0 ! ! A29 A(3,11,18) 94.1872 -DE/DX = 0.0 ! ! A30 A(12,11,15) 119.0002 -DE/DX = 0.0 ! ! A31 A(12,11,18) 120.6709 -DE/DX = 0.0 ! ! A32 A(15,11,18) 115.9482 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.5416 -DE/DX = 0.0 ! ! A34 A(11,12,16) 120.1304 -DE/DX = 0.0 ! ! A35 A(13,12,16) 119.7623 -DE/DX = 0.0 ! ! A36 A(10,13,12) 118.5409 -DE/DX = 0.0 ! ! A37 A(10,13,17) 120.1314 -DE/DX = 0.0 ! ! A38 A(12,13,17) 119.762 -DE/DX = 0.0 ! ! A39 A(11,18,19) 108.0593 -DE/DX = 0.0 ! ! A40 A(11,18,20) 110.164 -DE/DX = 0.0 ! ! A41 A(11,18,21) 112.8253 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3232 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1843 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.963 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8257 -DE/DX = 0.0 ! ! A46 A(10,21,22) 110.1657 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.0568 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9625 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.184 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3242 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -102.1875 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 136.1222 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 17.2557 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 102.1839 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -136.1257 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -17.2582 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0053 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -148.5308 -DE/DX = 0.0 ! ! D9 D(5,2,3,11) 101.5774 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) 148.5315 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -0.0046 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -109.8964 -DE/DX = 0.0 ! ! D13 D(10,2,3,6) -101.5793 -DE/DX = 0.0 ! ! D14 D(10,2,3,9) 109.8846 -DE/DX = 0.0 ! ! D15 D(10,2,3,11) -0.0072 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -10.7116 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) 141.6269 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) -123.7841 -DE/DX = 0.0 ! ! D19 D(3,2,10,13) -57.09 -DE/DX = 0.0 ! ! D20 D(3,2,10,14) -178.2218 -DE/DX = 0.0 ! ! D21 D(3,2,10,21) 64.5808 -DE/DX = 0.0 ! ! D22 D(5,2,10,13) 174.1759 -DE/DX = 0.0 ! ! D23 D(5,2,10,14) 53.044 -DE/DX = 0.0 ! ! D24 D(5,2,10,21) -64.1533 -DE/DX = 0.0 ! ! D25 D(8,2,10,13) 57.3841 -DE/DX = 0.0 ! ! D26 D(8,2,10,14) -63.7478 -DE/DX = 0.0 ! ! D27 D(8,2,10,21) 179.0549 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) 10.7187 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) -141.6289 -DE/DX = 0.0 ! ! D30 D(11,3,9,1) 123.7916 -DE/DX = 0.0 ! ! D31 D(2,3,11,12) 57.1019 -DE/DX = 0.0 ! ! D32 D(2,3,11,15) 178.2333 -DE/DX = 0.0 ! ! D33 D(2,3,11,18) -64.5707 -DE/DX = 0.0 ! ! D34 D(6,3,11,12) -174.1649 -DE/DX = 0.0 ! ! D35 D(6,3,11,15) -53.0336 -DE/DX = 0.0 ! ! D36 D(6,3,11,18) 64.1624 -DE/DX = 0.0 ! ! D37 D(9,3,11,12) -57.3739 -DE/DX = 0.0 ! ! D38 D(9,3,11,15) 63.7575 -DE/DX = 0.0 ! ! D39 D(9,3,11,18) -179.0465 -DE/DX = 0.0 ! ! D40 D(2,10,13,12) 66.027 -DE/DX = 0.0 ! ! D41 D(2,10,13,17) -99.6755 -DE/DX = 0.0 ! ! D42 D(14,10,13,12) 171.1591 -DE/DX = 0.0 ! ! D43 D(14,10,13,17) 5.4567 -DE/DX = 0.0 ! ! D44 D(21,10,13,12) -33.2879 -DE/DX = 0.0 ! ! D45 D(21,10,13,17) 161.0096 -DE/DX = 0.0 ! ! D46 D(2,10,21,18) -69.515 -DE/DX = 0.0 ! ! D47 D(2,10,21,22) 55.101 -DE/DX = 0.0 ! ! D48 D(2,10,21,23) 169.674 -DE/DX = 0.0 ! ! D49 D(13,10,21,18) 31.552 -DE/DX = 0.0 ! ! D50 D(13,10,21,22) 156.1679 -DE/DX = 0.0 ! ! D51 D(13,10,21,23) -89.2591 -DE/DX = 0.0 ! ! D52 D(14,10,21,18) -172.1853 -DE/DX = 0.0 ! ! D53 D(14,10,21,22) -47.5694 -DE/DX = 0.0 ! ! D54 D(14,10,21,23) 67.0037 -DE/DX = 0.0 ! ! D55 D(3,11,12,13) -66.0225 -DE/DX = 0.0 ! ! D56 D(3,11,12,16) 99.6798 -DE/DX = 0.0 ! ! D57 D(15,11,12,13) -171.1558 -DE/DX = 0.0 ! ! D58 D(15,11,12,16) -5.4535 -DE/DX = 0.0 ! ! D59 D(18,11,12,13) 33.2837 -DE/DX = 0.0 ! ! D60 D(18,11,12,16) -161.014 -DE/DX = 0.0 ! ! D61 D(3,11,18,19) -169.654 -DE/DX = 0.0 ! ! D62 D(3,11,18,20) -55.0816 -DE/DX = 0.0 ! ! D63 D(3,11,18,21) 69.5332 -DE/DX = 0.0 ! ! D64 D(12,11,18,19) 89.2863 -DE/DX = 0.0 ! ! D65 D(12,11,18,20) -156.1414 -DE/DX = 0.0 ! ! D66 D(12,11,18,21) -31.5265 -DE/DX = 0.0 ! ! D67 D(15,11,18,19) -66.9838 -DE/DX = 0.0 ! ! D68 D(15,11,18,20) 47.5886 -DE/DX = 0.0 ! ! D69 D(15,11,18,21) 172.2034 -DE/DX = 0.0 ! ! D70 D(11,12,13,10) -0.003 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) 165.7536 -DE/DX = 0.0 ! ! D72 D(16,12,13,10) -165.7592 -DE/DX = 0.0 ! ! D73 D(16,12,13,17) -0.0027 -DE/DX = 0.0 ! ! D74 D(11,18,21,10) -0.0166 -DE/DX = 0.0 ! ! D75 D(11,18,21,22) -124.1959 -DE/DX = 0.0 ! ! D76 D(11,18,21,23) 120.1493 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) -120.1856 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.6351 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0197 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) 124.1604 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0189 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 14:54:31 2018.