Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13580. 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 22-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54206 0.11682 0. C -1.66499 -0.51526 -1.37062 C -1.66518 2.08947 -1.37139 C -1.54219 1.45819 -0.00037 H -1.46424 -0.52178 0.86522 H -1.46463 2.0973 0.86449 C -2.9812 0.01354 -2.00644 H -3.09717 -0.37884 -3.03048 H -3.84273 -0.36899 -1.43091 C -2.98132 1.56011 -2.00685 H -3.09746 1.95196 -3.03106 H -3.84287 1.94279 -1.43141 H -1.64821 3.19556 -1.32607 H -1.64781 -1.62131 -1.32467 C -0.51332 1.56627 -2.27263 H -0.53596 2.02048 -3.28087 C -0.51323 0.00758 -2.27229 H -0.53632 -0.44705 -3.28034 O 0.78163 1.9391 -1.75334 O 0.78181 -0.3649 -1.75335 C 1.38432 0.78717 -1.13439 H 1.16547 0.78712 -0.05738 H 2.44741 0.78713 -1.40983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5544 estimate D2E/DX2 ! ! R5 R(2,14) 1.1071 estimate D2E/DX2 ! ! R6 R(2,17) 1.5534 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,10) 1.5544 estimate D2E/DX2 ! ! R9 R(3,13) 1.1071 estimate D2E/DX2 ! ! R10 R(3,15) 1.5533 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1028 estimate D2E/DX2 ! ! R13 R(7,9) 1.1044 estimate D2E/DX2 ! ! R14 R(7,10) 1.5466 estimate D2E/DX2 ! ! R15 R(10,11) 1.1027 estimate D2E/DX2 ! ! R16 R(10,12) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,19) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.099 estimate D2E/DX2 ! ! R25 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6541 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0099 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3359 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.2753 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.2198 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.9468 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.7138 estimate D2E/DX2 ! ! A8 A(7,2,17) 106.0155 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.4161 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.2723 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.2199 estimate D2E/DX2 ! ! A12 A(4,3,15) 108.9441 estimate D2E/DX2 ! ! A13 A(10,3,13) 111.7119 estimate D2E/DX2 ! ! A14 A(10,3,15) 106.0201 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.419 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6525 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3378 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0097 estimate D2E/DX2 ! ! A19 A(2,7,8) 110.3553 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.2398 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.8989 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.1785 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.8286 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.2689 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.8997 estimate D2E/DX2 ! ! A26 A(3,10,11) 110.3564 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.2381 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.8295 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2677 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.1787 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.049 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6788 estimate D2E/DX2 ! ! A33 A(3,15,19) 111.6757 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2585 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.8938 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.9532 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6738 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0363 estimate D2E/DX2 ! ! A39 A(2,17,20) 111.688 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2569 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9562 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9001 estimate D2E/DX2 ! ! A43 A(15,19,21) 108.8664 estimate D2E/DX2 ! ! A44 A(17,20,21) 108.8662 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2701 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7514 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3021 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7479 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.2901 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0116 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.6592 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.2774 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 56.6866 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.3487 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.7148 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -123.3056 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0029 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9997 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9885 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0083 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 177.271 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.3531 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.7482 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.354 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.0219 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.1233 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 60.9739 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 177.3498 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -61.5489 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -53.7597 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 178.2592 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 62.1628 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 61.4029 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -66.5782 estimate D2E/DX2 ! ! D25 D(7,2,17,20) 177.3254 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -177.4291 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 54.5898 estimate D2E/DX2 ! ! D28 D(14,2,17,20) -61.5066 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.6646 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -122.3384 estimate D2E/DX2 ! ! D31 D(13,3,4,1) -179.2764 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.7207 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -56.6837 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 123.3133 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7539 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -177.2789 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.3454 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.1259 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.3491 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.0266 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 61.5411 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -60.984 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -177.3597 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -178.2348 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 53.7684 estimate D2E/DX2 ! ! D46 D(4,3,15,19) -62.1461 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 66.6049 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -61.3919 estimate D2E/DX2 ! ! D49 D(10,3,15,19) -177.3064 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -54.5652 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 177.438 estimate D2E/DX2 ! ! D52 D(13,3,15,19) 61.5235 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0035 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 122.2482 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.4752 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -122.2389 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0059 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 117.2824 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.4846 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -117.2706 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0059 estimate D2E/DX2 ! ! D62 D(3,15,17,2) -0.0067 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.7308 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.1214 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.7666 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0291 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.1187 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.0943 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.1682 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -0.0204 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 103.8845 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -135.1546 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -14.8807 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -103.8534 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 14.9141 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 135.1905 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 24.4501 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -94.1554 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 138.9818 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -24.4648 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 94.1429 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -139.0047 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542056 0.116822 0.000000 2 6 0 -1.664993 -0.515258 -1.370622 3 6 0 -1.665183 2.089474 -1.371385 4 6 0 -1.542188 1.458193 -0.000366 5 1 0 -1.464244 -0.521776 0.865223 6 1 0 -1.464629 2.097303 0.864493 7 6 0 -2.981195 0.013543 -2.006445 8 1 0 -3.097169 -0.378842 -3.030480 9 1 0 -3.842725 -0.368989 -1.430909 10 6 0 -2.981321 1.560114 -2.006846 11 1 0 -3.097463 1.951963 -3.031062 12 1 0 -3.842871 1.942787 -1.431408 13 1 0 -1.648205 3.195559 -1.326073 14 1 0 -1.647810 -1.621309 -1.324672 15 6 0 -0.513320 1.566273 -2.272630 16 1 0 -0.535959 2.020476 -3.280866 17 6 0 -0.513226 0.007576 -2.272288 18 1 0 -0.536323 -0.447054 -3.280344 19 8 0 0.781632 1.939098 -1.753336 20 8 0 0.781813 -0.364902 -1.753350 21 6 0 1.384321 0.787171 -1.134390 22 1 0 1.165471 0.787116 -0.057381 23 1 0 2.447415 0.787125 -1.409828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.405663 2.604732 0.000000 4 C 1.341371 2.405658 1.514377 0.000000 5 H 1.078180 2.244849 3.444041 2.162313 0.000000 6 H 2.162325 3.444032 2.244868 1.078173 2.619079 7 C 2.471358 1.554442 2.538637 2.860438 3.291532 8 H 3.442073 2.196558 3.300873 3.869658 4.226509 9 H 2.752561 2.183471 3.284703 3.267647 3.309492 10 C 2.860421 2.538635 1.554430 2.471326 3.858052 11 H 3.869673 3.300941 2.196557 3.442064 4.895695 12 H 3.267541 3.284636 2.183448 2.752427 4.123888 13 H 3.353857 3.711122 1.107143 2.187962 4.319051 14 H 2.187930 1.107138 3.711118 3.353845 2.457297 15 C 2.885144 2.544158 1.553309 2.496685 3.887200 16 H 3.924310 3.369525 2.219465 3.477117 4.951244 17 C 2.496742 1.553359 2.544195 2.885253 3.320937 18 H 3.477084 2.219366 3.369336 3.924282 4.248805 19 O 3.434298 3.486590 2.481008 2.950307 4.237536 20 O 2.950705 2.481118 3.486782 3.434765 3.453448 21 C 3.209344 3.324221 3.324400 3.209476 3.718349 22 H 2.789855 3.381169 3.381619 2.790163 3.078928 23 H 4.284017 4.313889 4.314053 4.284139 4.710643 6 7 8 9 10 6 H 0.000000 7 C 3.858019 0.000000 8 H 4.895640 1.102753 0.000000 9 H 4.123931 1.104448 1.764817 0.000000 10 C 3.291430 1.546571 2.195632 2.189785 0.000000 11 H 4.226419 2.195639 2.330805 2.915943 1.102748 12 H 3.309240 2.189780 2.916001 2.311776 1.104462 13 H 2.457325 3.516389 4.216734 4.187232 2.217054 14 H 4.319036 2.217086 2.560107 2.529277 3.516399 15 C 3.320922 2.927837 3.321759 3.941912 2.482279 16 H 4.248804 3.410441 3.518411 4.479574 2.795506 17 C 3.887354 2.482253 2.720466 3.454748 2.927854 18 H 4.951280 2.795061 2.573911 3.789300 3.410064 19 O 3.453078 4.234465 4.695641 5.178407 3.790476 20 O 4.238167 3.790449 4.083841 4.635767 4.234516 21 C 3.718668 4.518485 5.003848 5.361589 4.518567 22 H 3.079589 4.646731 5.326244 5.320262 4.646915 23 H 4.710965 5.515812 5.893081 6.395538 5.515897 11 12 13 14 15 11 H 0.000000 12 H 1.764826 0.000000 13 H 2.560052 2.529247 0.000000 14 H 4.216816 4.187179 4.816868 0.000000 15 C 2.720620 3.454754 2.199661 3.513740 0.000000 16 H 2.574568 3.789749 2.537543 4.280830 1.106053 17 C 3.321846 3.941910 3.513792 2.199664 1.558697 18 H 3.518076 4.479192 4.280664 2.537505 2.251556 19 O 4.084131 4.635696 2.768638 4.331563 1.444149 20 O 4.695657 5.178492 4.331794 2.768644 2.382532 21 C 5.004048 5.361642 3.877279 3.876958 2.345982 22 H 5.326561 5.320434 3.914965 3.914216 2.886651 23 H 5.893294 6.395601 4.752018 4.751702 3.180794 16 17 18 19 20 16 H 0.000000 17 C 2.251558 0.000000 18 H 2.467530 1.106074 0.000000 19 O 2.018915 2.382592 3.124497 0.000000 20 O 3.124077 1.444009 2.018896 2.304000 0.000000 21 C 3.133030 2.345904 3.133258 1.439883 1.439930 22 H 3.847973 2.886437 3.847956 2.085823 2.085821 23 H 3.731281 3.180712 3.731584 2.054233 2.054119 21 22 23 21 C 0.000000 22 H 1.099019 0.000000 23 H 1.098196 1.863463 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600935 0.670268 1.469959 2 6 0 0.723872 1.302348 0.099337 3 6 0 0.724062 -1.302384 0.098574 4 6 0 0.601067 -0.671103 1.469593 5 1 0 0.523123 1.308866 2.335182 6 1 0 0.523508 -1.310213 2.334452 7 6 0 2.040074 0.773547 -0.536486 8 1 0 2.156048 1.165932 -1.560521 9 1 0 2.901604 1.156079 0.039050 10 6 0 2.040200 -0.773024 -0.536887 11 1 0 2.156342 -1.164873 -1.561103 12 1 0 2.901750 -1.155697 0.038551 13 1 0 0.707084 -2.408469 0.143886 14 1 0 0.706689 2.408399 0.145287 15 6 0 -0.427801 -0.779183 -0.802671 16 1 0 -0.405162 -1.233386 -1.810907 17 6 0 -0.427895 0.779514 -0.802329 18 1 0 -0.404798 1.234144 -1.810385 19 8 0 -1.722753 -1.152008 -0.283377 20 8 0 -1.722934 1.151992 -0.283391 21 6 0 -2.325442 -0.000081 0.335569 22 1 0 -2.106592 -0.000026 1.412578 23 1 0 -3.388536 -0.000035 0.060131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269143 1.1689478 1.0615674 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135602833507 1.266622690093 2.777819683071 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.135602833507 1.266622690093 2.777819683071 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.135602833507 1.266622690093 2.777819683071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135602833507 1.266622690093 2.777819683071 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.367920253214 2.461080753416 0.187719471363 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 1.367920253214 2.461080753416 0.187719471363 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 1.367920253214 2.461080753416 0.187719471363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.367920253214 2.461080753416 0.187719471363 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368278649634 -2.461149376195 0.186277610323 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 1.368278649634 -2.461149376195 0.186277610323 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 1.368278649634 -2.461149376195 0.186277610323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368278649634 -2.461149376195 0.186277610323 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135851941828 -1.268201142535 2.777128043306 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.135851941828 -1.268201142535 2.777128043306 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.135851941828 -1.268201142535 2.777128043306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135851941828 -1.268201142535 2.777128043306 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.988559623394 2.473398038565 4.412854196944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.988559623394 2.473398038565 4.412854196944 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.989286512821 -2.475943991923 4.411474696867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.989286512821 -2.475943991923 4.411474696867 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.855181436496 1.461791355386 -1.013811867627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.855181436496 1.461791355386 -1.013811867627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.855181436496 1.461791355386 -1.013811867627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.855181436496 1.461791355386 -1.013811867627 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.074340633183 2.203291515029 -2.948957568117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.074340633183 2.203291515029 -2.948957568117 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.483237287448 2.184671856949 0.073793551989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.483237287448 2.184671856949 0.073793551989 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.855419155132 -1.460804279708 -1.014569647806 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 3.855419155132 -1.460804279708 -1.014569647806 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 3.855419155132 -1.460804279708 -1.014569647806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.855419155132 -1.460804279708 -1.014569647806 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.074895629641 -2.201291604205 -2.950057388726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.074895629641 -2.201291604205 -2.950057388726 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483512609198 -2.183951663665 0.072850578649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483512609198 -2.183951663665 0.072850578649 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.336194602675 -4.551347101641 0.271904880857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.336194602675 -4.551347101641 0.271904880857 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.335449365739 4.551214236718 0.274552387169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.335449365739 4.551214236718 0.274552387169 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.808426832097 -1.472442485618 -1.516828618309 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.808426832097 -1.472442485618 -1.516828618309 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.808426832097 -1.472442485618 -1.516828618309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.808426832097 -1.472442485618 -1.516828618309 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.765645435788 -2.330761770016 -3.422118535625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.765645435788 -2.330761770016 -3.422118535625 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.808604076463 1.473067968556 -1.516182331972 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.808604076463 1.473067968556 -1.516182331972 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.808604076463 1.473067968556 -1.516182331972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.808604076463 1.473067968556 -1.516182331972 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.764956958251 2.332194154573 -3.421132098584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.764956958251 2.332194154573 -3.421132098584 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.255531560587 -2.176979307193 -0.535505175859 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 O19 Shell 54 SP 3 bf 142 - 145 -3.255531560587 -2.176979307193 -0.535505175859 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 O19 Shell 55 SP 1 bf 146 - 149 -3.255531560587 -2.176979307193 -0.535505175859 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.255531560587 -2.176979307193 -0.535505175859 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.255873024697 2.176949703021 -0.535531632024 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 O20 Shell 58 SP 3 bf 157 - 160 -3.255873024697 2.176949703021 -0.535531632024 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 O20 Shell 59 SP 1 bf 161 - 164 -3.255873024697 2.176949703021 -0.535531632024 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.255873024697 2.176949703021 -0.535531632024 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.394448425748 -0.000152601360 0.634133255186 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 -4.394448425748 -0.000152601360 0.634133255186 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 -4.394448425748 -0.000152601360 0.634133255186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.394448425748 -0.000152601360 0.634133255186 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.980881861553 -0.000048721166 2.669385307839 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 -3.980881861553 -0.000048721166 2.669385307839 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.403404939251 -0.000065408037 0.113630868597 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 -6.403404939251 -0.000065408037 0.113630868597 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 673.3963026580 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580895810 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27059 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06225 -0.97499 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49655 -0.49608 -0.47690 Alpha occ. eigenvalues -- -0.46111 -0.43032 -0.42450 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38003 -0.37524 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30650 -0.30442 -0.26336 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09035 0.11844 0.12092 Alpha virt. eigenvalues -- 0.13807 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16434 0.18110 0.18348 0.19328 0.20298 Alpha virt. eigenvalues -- 0.20976 0.22031 0.22512 0.23271 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28704 0.30580 0.34317 0.40800 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50694 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56511 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68663 0.70675 0.73103 0.74874 Alpha virt. eigenvalues -- 0.79249 0.80416 0.81912 0.82141 0.84074 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85276 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88538 0.89102 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97228 0.98337 1.01661 Alpha virt. eigenvalues -- 1.06269 1.10886 1.11574 1.14436 1.17302 Alpha virt. eigenvalues -- 1.19062 1.21364 1.26270 1.28298 1.30346 Alpha virt. eigenvalues -- 1.39419 1.39422 1.47796 1.48993 1.50919 Alpha virt. eigenvalues -- 1.58530 1.62196 1.64345 1.68471 1.70454 Alpha virt. eigenvalues -- 1.70813 1.71067 1.74898 1.75295 1.76024 Alpha virt. eigenvalues -- 1.80415 1.82724 1.83029 1.86336 1.86747 Alpha virt. eigenvalues -- 1.92171 1.95435 1.96244 1.96583 1.98468 Alpha virt. eigenvalues -- 2.02641 2.03330 2.05957 2.06119 2.10108 Alpha virt. eigenvalues -- 2.10346 2.13520 2.20950 2.21994 2.22736 Alpha virt. eigenvalues -- 2.24046 2.27071 2.29012 2.30060 2.36056 Alpha virt. eigenvalues -- 2.39376 2.40472 2.43586 2.43886 2.46796 Alpha virt. eigenvalues -- 2.47787 2.54225 2.59413 2.61431 2.65742 Alpha virt. eigenvalues -- 2.66303 2.69371 2.69576 2.70083 2.74809 Alpha virt. eigenvalues -- 2.77575 2.84217 2.86885 2.89204 2.92717 Alpha virt. eigenvalues -- 2.97417 3.13474 4.00059 4.17366 4.18046 Alpha virt. eigenvalues -- 4.26863 4.30014 4.42949 4.43199 4.56434 Alpha virt. eigenvalues -- 4.56628 4.71903 4.98234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27059 -10.23983 -10.23965 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX -0.00004 0.00000 0.00006 0.00001 -0.00004 4 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 5 2PZ -0.00002 0.00001 0.00002 0.00016 0.00024 6 3S -0.00004 0.00029 0.00100 -0.00005 0.00293 7 3PX 0.00001 -0.00004 -0.00004 0.00002 -0.00005 8 3PY 0.00003 -0.00009 0.00010 -0.00043 -0.00226 9 3PZ -0.00005 -0.00019 -0.00053 -0.00039 -0.00102 10 4XX 0.00003 -0.00003 -0.00011 -0.00009 -0.00016 11 4YY 0.00003 -0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 -0.00015 13 4XY -0.00002 0.00001 -0.00001 0.00006 0.00009 14 4XZ 0.00002 0.00001 -0.00001 0.00008 0.00011 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 0.00008 16 2 C 1S 0.00002 0.00000 0.00005 0.00134 0.00132 17 2S 0.00008 0.00003 0.00020 -0.00024 -0.00047 18 2PX -0.00007 -0.00002 0.00003 0.00007 -0.00021 19 2PY -0.00002 0.00000 -0.00003 0.00004 0.00002 20 2PZ 0.00002 0.00000 0.00000 -0.00001 -0.00030 21 3S 0.00010 -0.00010 -0.00135 0.00343 0.00608 22 3PX 0.00035 0.00019 0.00021 -0.00181 -0.00276 23 3PY 0.00010 0.00013 0.00075 -0.00048 -0.00163 24 3PZ -0.00018 -0.00018 -0.00046 -0.00055 -0.00020 25 4XX 0.00001 -0.00002 0.00001 -0.00021 -0.00012 26 4YY 0.00003 0.00000 0.00002 -0.00012 -0.00021 27 4ZZ 0.00002 0.00001 0.00004 -0.00025 -0.00026 28 4XY -0.00003 -0.00002 -0.00003 0.00002 0.00008 29 4XZ -0.00002 0.00001 0.00003 -0.00006 -0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 31 3 C 1S -0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S -0.00002 0.00009 0.00020 -0.00024 0.00047 33 2PX 0.00002 -0.00007 0.00003 0.00007 0.00021 34 2PY -0.00002 0.00002 0.00003 -0.00004 0.00002 35 2PZ -0.00001 0.00002 0.00000 -0.00001 0.00030 36 3S -0.00014 0.00003 -0.00135 0.00344 -0.00607 37 3PX -0.00005 0.00039 0.00021 -0.00181 0.00276 38 3PY -0.00005 -0.00015 -0.00074 0.00049 -0.00163 39 3PZ -0.00004 -0.00026 -0.00046 -0.00055 0.00019 40 4XX -0.00002 0.00000 0.00001 -0.00021 0.00012 41 4YY -0.00002 0.00003 0.00002 -0.00012 0.00021 42 4ZZ 0.00000 0.00002 0.00004 -0.00025 0.00026 43 4XY 0.00000 0.00003 0.00003 -0.00002 0.00008 44 4XZ 0.00001 -0.00001 0.00003 -0.00006 0.00006 45 4YZ -0.00001 0.00000 -0.00003 0.00003 -0.00002 46 4 C 1S -0.00001 0.00000 -0.00006 -0.00012 0.00021 47 2S -0.00004 -0.00005 -0.00013 -0.00027 0.00058 48 2PX 0.00002 -0.00003 0.00006 0.00001 0.00004 49 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 50 2PZ 0.00002 -0.00001 0.00002 0.00016 -0.00024 51 3S 0.00026 0.00013 0.00100 -0.00004 -0.00293 52 3PX -0.00004 -0.00001 -0.00004 0.00002 0.00005 53 3PY 0.00009 0.00003 -0.00010 0.00044 -0.00226 54 3PZ -0.00012 -0.00015 -0.00053 -0.00039 0.00102 55 4XX -0.00004 0.00001 -0.00011 -0.00009 0.00016 56 4YY -0.00003 0.00002 -0.00005 -0.00009 0.00020 57 4ZZ -0.00003 0.00001 -0.00002 -0.00008 0.00015 58 4XY -0.00002 0.00001 0.00001 -0.00007 0.00009 59 4XZ 0.00000 0.00002 -0.00001 0.00008 -0.00011 60 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 61 5 H 1S 0.00000 0.00001 0.00001 0.00009 0.00009 62 2S 0.00005 0.00007 0.00000 0.00027 0.00062 63 6 H 1S 0.00001 0.00000 0.00001 0.00009 -0.00009 64 2S 0.00003 0.00008 0.00000 0.00027 -0.00062 65 7 C 1S 0.00003 0.00001 -0.00001 -0.00007 -0.00007 66 2S 0.00014 0.00004 -0.00005 -0.00016 -0.00019 67 2PX -0.00004 -0.00001 -0.00001 0.00010 0.00014 68 2PY 0.00000 -0.00002 0.00002 0.00002 -0.00004 69 2PZ -0.00002 0.00000 0.00004 0.00008 0.00002 70 3S -0.00081 -0.00012 0.00020 0.00045 0.00043 71 3PX 0.00050 0.00003 -0.00024 -0.00040 -0.00083 72 3PY 0.00004 -0.00010 -0.00011 0.00009 0.00040 73 3PZ 0.00011 -0.00004 -0.00002 -0.00039 -0.00080 74 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 75 4YY 0.00004 0.00002 -0.00002 -0.00005 -0.00008 76 4ZZ 0.00005 0.00003 -0.00001 -0.00005 -0.00008 77 4XY 0.00001 0.00002 0.00001 -0.00002 0.00003 78 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00005 79 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 80 8 H 1S 0.00007 0.00001 -0.00003 -0.00005 -0.00010 81 2S 0.00005 0.00001 0.00000 -0.00036 -0.00049 82 9 H 1S 0.00000 0.00001 0.00002 0.00000 0.00003 83 2S -0.00014 0.00001 0.00009 0.00041 0.00059 84 10 C 1S -0.00001 0.00003 -0.00001 -0.00007 0.00007 85 2S -0.00005 0.00013 -0.00005 -0.00016 0.00019 86 2PX 0.00001 -0.00004 -0.00001 0.00011 -0.00014 87 2PY 0.00002 0.00001 -0.00002 -0.00002 -0.00004 88 2PZ 0.00001 -0.00002 0.00004 0.00008 -0.00002 89 3S 0.00037 -0.00073 0.00020 0.00045 -0.00042 90 3PX -0.00027 0.00043 -0.00024 -0.00041 0.00083 91 3PY 0.00011 0.00003 0.00011 -0.00009 0.00040 92 3PZ -0.00010 0.00007 -0.00002 -0.00040 0.00080 93 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 94 4YY -0.00001 0.00005 -0.00002 -0.00005 0.00008 95 4ZZ -0.00001 0.00006 -0.00001 -0.00005 0.00008 96 4XY -0.00001 -0.00002 -0.00001 0.00002 0.00003 97 4XZ -0.00001 0.00001 -0.00002 0.00004 -0.00005 98 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 99 11 H 1S -0.00004 0.00006 -0.00003 -0.00005 0.00010 100 2S -0.00002 0.00005 0.00000 -0.00036 0.00049 101 12 H 1S 0.00001 0.00000 0.00002 0.00000 -0.00003 102 2S 0.00009 -0.00011 0.00009 0.00041 -0.00059 103 13 H 1S -0.00001 0.00002 0.00001 -0.00017 0.00015 104 2S 0.00000 -0.00007 -0.00021 0.00005 -0.00002 105 14 H 1S 0.00002 0.00000 0.00001 -0.00017 -0.00015 106 2S -0.00005 -0.00004 -0.00021 0.00005 0.00002 107 15 C 1S -0.00001 0.00000 -0.00021 0.70317 -0.70166 108 2S -0.00002 0.00016 -0.00042 0.03511 -0.03639 109 2PX 0.00012 -0.00029 0.00001 -0.00037 0.00025 110 2PY 0.00004 -0.00012 -0.00015 0.00010 0.00003 111 2PZ -0.00006 0.00010 -0.00003 0.00039 -0.00046 112 3S 0.00086 -0.00170 0.00126 -0.01067 0.02555 113 3PX -0.00085 0.00124 -0.00063 -0.00022 -0.00001 114 3PY -0.00007 0.00046 0.00049 0.00072 0.00484 115 3PZ 0.00032 -0.00023 0.00088 -0.00159 0.00469 116 4XX -0.00011 0.00021 0.00008 -0.00614 0.00584 117 4YY -0.00008 0.00006 -0.00008 -0.00640 0.00576 118 4ZZ -0.00003 0.00005 -0.00008 -0.00608 0.00568 119 4XY -0.00002 0.00009 -0.00004 0.00005 0.00001 120 4XZ 0.00003 -0.00007 -0.00013 -0.00006 0.00004 121 4YZ 0.00000 -0.00005 0.00001 0.00012 0.00001 122 16 H 1S -0.00003 0.00011 0.00005 -0.00019 -0.00013 123 2S 0.00005 0.00009 0.00024 0.00150 -0.00097 124 17 C 1S 0.00000 -0.00001 -0.00021 0.70130 0.70352 125 2S 0.00014 0.00008 -0.00042 0.03501 0.03649 126 2PX -0.00030 -0.00006 0.00001 -0.00037 -0.00025 127 2PY 0.00012 0.00004 0.00015 -0.00010 0.00003 128 2PZ 0.00012 0.00001 -0.00003 0.00039 0.00046 129 3S -0.00188 -0.00028 0.00127 -0.01061 -0.02558 130 3PX 0.00150 0.00003 -0.00063 -0.00022 0.00000 131 3PY -0.00041 -0.00021 -0.00049 -0.00073 0.00484 132 3PZ -0.00037 0.00013 0.00088 -0.00158 -0.00470 133 4XX 0.00024 0.00003 0.00008 -0.00612 -0.00586 134 4YY 0.00009 -0.00003 -0.00008 -0.00638 -0.00578 135 4ZZ 0.00006 0.00000 -0.00008 -0.00606 -0.00570 136 4XY -0.00009 -0.00004 0.00004 -0.00005 0.00001 137 4XZ -0.00008 -0.00002 -0.00013 -0.00006 -0.00004 138 4YZ 0.00004 0.00003 -0.00001 -0.00012 0.00001 139 18 H 1S 0.00010 0.00004 0.00005 -0.00020 0.00013 140 2S 0.00004 0.00009 0.00024 0.00150 0.00098 141 19 O 1S -0.30204 0.94565 -0.00010 -0.00007 0.00018 142 2S -0.00778 0.02450 -0.00015 -0.00012 0.00066 143 2PX -0.00010 0.00032 0.00009 -0.00008 0.00006 144 2PY -0.00026 0.00074 -0.00002 0.00000 0.00002 145 2PZ -0.00002 0.00011 -0.00005 0.00006 0.00001 146 3S -0.00401 0.01250 0.00201 0.00123 -0.00548 147 3PX -0.00024 0.00033 -0.00064 0.00060 -0.00151 148 3PY 0.00000 0.00045 0.00003 -0.00034 -0.00063 149 3PZ 0.00004 -0.00009 0.00033 -0.00035 0.00001 150 4XX 0.00252 -0.00783 -0.00025 -0.00036 0.00055 151 4YY 0.00247 -0.00790 -0.00052 -0.00004 0.00048 152 4ZZ 0.00250 -0.00781 -0.00010 -0.00017 0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00008 0.00009 154 4XZ 0.00002 0.00004 0.00016 0.00020 -0.00026 155 4YZ 0.00002 -0.00003 -0.00023 0.00000 -0.00009 156 20 O 1S 0.94565 0.30204 -0.00010 -0.00007 -0.00018 157 2S 0.02447 0.00786 -0.00015 -0.00012 -0.00066 158 2PX 0.00033 0.00010 0.00009 -0.00008 -0.00006 159 2PY -0.00075 -0.00022 0.00002 0.00000 0.00002 160 2PZ 0.00011 0.00005 -0.00005 0.00006 -0.00001 161 3S 0.01251 0.00397 0.00201 0.00121 0.00548 162 3PX 0.00041 0.00000 -0.00064 0.00060 0.00151 163 3PY -0.00037 -0.00026 -0.00003 0.00034 -0.00063 164 3PZ -0.00010 -0.00002 0.00033 -0.00035 -0.00001 165 4XX -0.00784 -0.00249 -0.00025 -0.00036 -0.00056 166 4YY -0.00786 -0.00257 -0.00052 -0.00004 -0.00048 167 4ZZ -0.00782 -0.00249 -0.00010 -0.00017 -0.00041 168 4XY -0.00001 0.00001 -0.00015 0.00008 0.00009 169 4XZ 0.00002 0.00004 0.00016 0.00020 0.00026 170 4YZ 0.00003 0.00000 0.00023 0.00000 -0.00009 171 21 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 172 2S 0.00015 0.00030 0.04861 -0.00070 0.00000 173 2PX 0.00008 0.00015 0.00070 -0.00006 0.00000 174 2PY 0.00036 -0.00019 0.00000 0.00000 -0.00018 175 2PZ -0.00010 -0.00019 -0.00055 -0.00008 0.00000 176 3S -0.00135 -0.00261 -0.01442 0.00287 0.00000 177 3PX -0.00026 -0.00050 -0.00115 0.00176 0.00000 178 3PY -0.00098 0.00051 0.00000 0.00000 -0.00002 179 3PZ 0.00036 0.00070 0.00023 -0.00023 0.00000 180 4XX 0.00005 0.00011 -0.00870 0.00004 0.00000 181 4YY 0.00019 0.00036 -0.00876 -0.00007 0.00000 182 4ZZ 0.00006 0.00011 -0.00873 -0.00012 0.00000 183 4XY 0.00012 -0.00006 0.00000 0.00000 -0.00001 184 4XZ -0.00004 -0.00008 0.00003 -0.00019 0.00000 185 4YZ -0.00016 0.00008 0.00000 0.00000 -0.00002 186 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-0.00004 0.00003 0.00014 16 2 C 1S -0.62748 0.76994 -0.01225 -0.01208 -0.00835 17 2S -0.03413 0.03917 -0.00073 -0.00073 -0.00038 18 2PX -0.00010 0.00002 -0.00008 0.00011 0.00003 19 2PY 0.00080 -0.00031 0.00002 -0.00002 -0.00002 20 2PZ 0.00004 0.00001 0.00001 -0.00014 -0.00006 21 3S 0.02850 -0.01781 0.00259 0.00354 0.00123 22 3PX -0.00061 0.00035 0.00120 0.00118 -0.00032 23 3PY -0.00965 0.00230 -0.00001 -0.00031 -0.00001 24 3PZ -0.00007 0.00000 -0.00064 -0.00059 0.00120 25 4XX 0.00515 -0.00686 -0.00010 -0.00008 -0.00001 26 4YY 0.00491 -0.00655 0.00005 -0.00003 0.00010 27 4ZZ 0.00504 -0.00680 -0.00005 -0.00003 -0.00014 28 4XY 0.00005 -0.00003 0.00004 0.00004 0.00002 29 4XZ 0.00001 0.00000 0.00006 0.00008 0.00000 30 4YZ -0.00004 0.00001 -0.00001 -0.00001 0.00003 31 3 C 1S 0.77039 0.62692 -0.01227 0.01203 -0.00836 32 2S 0.04136 0.03145 -0.00074 0.00073 -0.00038 33 2PX 0.00011 0.00000 -0.00008 -0.00011 0.00003 34 2PY 0.00085 0.00014 -0.00002 -0.00002 0.00002 35 2PZ -0.00004 0.00002 0.00001 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0.72054 176 3S 0.46063 177 3PX 0.23982 178 3PY 0.11451 179 3PZ 0.23536 180 4XX 0.01269 181 4YY 0.00214 182 4ZZ 0.01380 183 4XY 0.01653 184 4XZ 0.00731 185 4YZ 0.01948 186 22 H 1S 0.53953 187 2S 0.32552 188 23 H 1S 0.53926 189 2S 0.31523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947607 0.358611 -0.042518 0.660058 0.369105 -0.046763 2 C 0.358611 5.078355 0.006073 -0.042517 -0.044145 0.005174 3 C -0.042518 0.006073 5.078265 0.358600 0.005174 -0.044142 4 C 0.660058 -0.042517 0.358600 4.947611 -0.046767 0.369106 5 H 0.369105 -0.044145 0.005174 -0.046767 0.589130 -0.006060 6 H -0.046763 0.005174 -0.044142 0.369106 -0.006060 0.589118 7 C -0.031782 0.324300 -0.043299 -0.031499 0.003128 -0.000074 8 H 0.005333 -0.035462 0.001162 0.000990 -0.000189 0.000019 9 H -0.004829 -0.025616 0.001584 0.002186 0.000596 -0.000019 10 C -0.031491 -0.043303 0.324312 -0.031785 -0.000074 0.003128 11 H 0.000990 0.001164 -0.035458 0.005334 0.000019 -0.000189 12 H 0.002185 0.001584 -0.025619 -0.004831 -0.000019 0.000596 13 H 0.005950 0.000119 0.369025 -0.036212 -0.000128 -0.005897 14 H -0.036214 0.369020 0.000119 0.005950 -0.005898 -0.000128 15 C -0.027344 -0.047090 0.340590 -0.026549 0.000099 0.002319 16 H 0.000677 0.002814 -0.057011 0.005468 0.000017 -0.000168 17 C -0.026548 0.340578 -0.047078 -0.027342 0.002319 0.000099 18 H 0.005469 -0.057037 0.002811 0.000678 -0.000168 0.000017 19 O -0.001082 0.000024 -0.050803 0.005847 -0.000030 0.000197 20 O 0.005838 -0.050796 0.000030 -0.001079 0.000197 -0.000030 21 C -0.000446 -0.000444 -0.000438 -0.000448 -0.000157 -0.000156 22 H 0.001994 0.002880 0.002879 0.001980 0.000419 0.000417 23 H 0.000435 -0.000392 -0.000393 0.000435 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.031782 0.005333 -0.004829 -0.031491 0.000990 0.002185 2 C 0.324300 -0.035462 -0.025616 -0.043303 0.001164 0.001584 3 C -0.043299 0.001162 0.001584 0.324312 -0.035458 -0.025619 4 C -0.031499 0.000990 0.002186 -0.031785 0.005334 -0.004831 5 H 0.003128 -0.000189 0.000596 -0.000074 0.000019 -0.000019 6 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000596 7 C 5.119594 0.360639 0.365773 0.350660 -0.033264 -0.031501 8 H 0.360639 0.608066 -0.037344 -0.033265 -0.008947 0.004491 9 H 0.365773 -0.037344 0.590332 -0.031499 0.004490 -0.010913 10 C 0.350660 -0.033265 -0.031499 5.119596 0.360637 0.365774 11 H -0.033264 -0.008947 0.004490 0.360637 0.608066 -0.037344 12 H -0.031501 0.004491 -0.010913 0.365774 -0.037344 0.590340 13 H 0.005143 -0.000145 -0.000131 -0.035477 -0.001911 -0.002446 14 H -0.035472 -0.001910 -0.002447 0.005142 -0.000145 -0.000131 15 C -0.015259 0.001407 0.000212 -0.036231 -0.004648 0.003856 16 H 0.000280 -0.000351 0.000020 0.000325 0.005099 -0.000217 17 C -0.036226 -0.004651 0.003855 -0.015260 0.001407 0.000212 18 H 0.000323 0.005106 -0.000217 0.000281 -0.000351 0.000020 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002983 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 23 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 13 14 15 16 17 18 1 C 0.005950 -0.036214 -0.027344 0.000677 -0.026548 0.005469 2 C 0.000119 0.369020 -0.047090 0.002814 0.340578 -0.057037 3 C 0.369025 0.000119 0.340590 -0.057011 -0.047078 0.002811 4 C -0.036212 0.005950 -0.026549 0.005468 -0.027342 0.000678 5 H -0.000128 -0.005898 0.000099 0.000017 0.002319 -0.000168 6 H -0.005897 -0.000128 0.002319 -0.000168 0.000099 0.000017 7 C 0.005143 -0.035472 -0.015259 0.000280 -0.036226 0.000323 8 H -0.000145 -0.001910 0.001407 -0.000351 -0.004651 0.005106 9 H -0.000131 -0.002447 0.000212 0.000020 0.003855 -0.000217 10 C -0.035477 0.005142 -0.036231 0.000325 -0.015260 0.000281 11 H -0.001911 -0.000145 -0.004648 0.005099 0.001407 -0.000351 12 H -0.002446 -0.000131 0.003856 -0.000217 0.000212 0.000020 13 H 0.604998 0.000002 -0.035648 -0.003872 0.005010 -0.000145 14 H 0.000002 0.605002 0.005011 -0.000145 -0.035650 -0.003871 15 C -0.035648 0.005011 4.900792 0.365952 0.324437 -0.032252 16 H -0.003872 -0.000145 0.365952 0.615724 -0.032253 -0.004911 17 C 0.005010 -0.035650 0.324437 -0.032253 4.900673 0.365956 18 H -0.000145 -0.003871 -0.032252 -0.004911 0.365956 0.615761 19 O 0.000563 -0.000059 0.239137 -0.042974 -0.036112 0.002223 20 O -0.000059 0.000566 -0.036136 0.002222 0.239182 -0.042975 21 C -0.000357 -0.000358 -0.054760 0.006335 -0.054750 0.006338 22 H 0.000105 0.000106 0.000772 -0.000474 0.000762 -0.000474 23 H -0.000002 -0.000002 0.003502 0.000138 0.003506 0.000138 19 20 21 22 23 1 C -0.001082 0.005838 -0.000446 0.001994 0.000435 2 C 0.000024 -0.050796 -0.000444 0.002880 -0.000392 3 C -0.050803 0.000030 -0.000438 0.002879 -0.000393 4 C 0.005847 -0.001079 -0.000448 0.001980 0.000435 5 H -0.000030 0.000197 -0.000157 0.000419 -0.000003 6 H 0.000197 -0.000030 -0.000156 0.000417 -0.000003 7 C 0.000216 0.002983 -0.000067 -0.000109 0.000013 8 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 9 H 0.000001 -0.000063 0.000002 0.000002 0.000000 10 C 0.002984 0.000216 -0.000067 -0.000109 0.000013 11 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 12 H -0.000063 0.000001 0.000002 0.000002 0.000000 13 H 0.000563 -0.000059 -0.000357 0.000105 -0.000002 14 H -0.000059 0.000566 -0.000358 0.000106 -0.000002 15 C 0.239137 -0.036136 -0.054760 0.000772 0.003502 16 H -0.042974 0.002222 0.006335 -0.000474 0.000138 17 C -0.036112 0.239182 -0.054750 0.000762 0.003506 18 H 0.002223 -0.042975 0.006338 -0.000474 0.000138 19 O 8.276322 -0.048582 0.254629 -0.049105 -0.033371 20 O -0.048582 8.276294 0.254606 -0.049094 -0.033373 21 C 0.254629 0.254606 4.664980 0.353329 0.363694 22 H -0.049105 -0.049094 0.353329 0.656825 -0.058053 23 H -0.033371 -0.033373 0.363694 -0.058053 0.608209 Mulliken charges: 1 1 C -0.115236 2 C -0.143893 3 C -0.143865 4 C -0.115213 5 H 0.133436 6 H 0.133440 7 C -0.274502 8 H 0.135001 9 H 0.144024 10 C -0.274506 11 H 0.135003 12 H 0.144022 13 H 0.131517 14 H 0.131513 15 C 0.127829 16 H 0.137303 17 C 0.127874 18 H 0.137281 19 O -0.520021 20 O -0.520005 21 C 0.208541 22 H 0.134951 23 H 0.145507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018200 2 C -0.012380 3 C -0.012348 4 C 0.018227 7 C 0.004523 10 C 0.004518 15 C 0.265132 17 C 0.265155 19 O -0.520021 20 O -0.520005 21 C 0.489000 Electronic spatial extent (au): = 1341.5793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7078 Y= 0.0001 Z= 0.1979 Tot= 1.7192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1548 YY= -66.7130 ZZ= -61.9959 XY= -0.0001 XZ= -2.0737 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2002 YY= -1.7584 ZZ= 2.9587 XY= -0.0001 XZ= -2.0737 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7836 YYY= -0.0019 ZZZ= -1.9841 XYY= 6.9853 XXY= -0.0019 XXZ= 3.6085 XZZ= -5.4053 YZZ= 0.0001 YYZ= 1.8666 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8138 YYYY= -449.8590 ZZZZ= -349.8969 XXXY= 0.0044 XXXZ= -5.3762 YYYX= -0.0055 YYYZ= -0.0037 ZZZX= 2.1544 ZZZY= 0.0026 XXYY= -251.4182 XXZZ= -221.3359 YYZZ= -127.8382 XXYZ= 0.0008 YYXZ= 1.2576 ZZXY= 0.0000 N-N= 6.733963026580D+02 E-N=-2.512011004255D+03 KE= 4.958020845146D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143383 29.026959 2 O -19.143376 29.026866 3 O -10.270593 15.889595 4 O -10.239833 15.887617 5 O -10.239653 15.895892 6 O -10.194638 15.894857 7 O -10.194610 15.886208 8 O -10.189206 15.882904 9 O -10.189015 15.889559 10 O -10.184183 15.875337 11 O -10.183348 15.888554 12 O -1.062248 2.255742 13 O -0.974989 2.721678 14 O -0.862057 1.367237 15 O -0.749320 1.502965 16 O -0.749021 1.588028 17 O -0.740843 1.500506 18 O -0.635668 1.702793 19 O -0.608693 1.633314 20 O -0.593044 1.371580 21 O -0.591986 1.505039 22 O -0.525711 0.966537 23 O -0.496549 1.162586 24 O -0.496083 1.535500 25 O -0.476899 1.404629 26 O -0.461112 1.153744 27 O -0.430325 1.516242 28 O -0.424498 1.176240 29 O -0.412461 1.269346 30 O -0.399797 1.305267 31 O -0.388182 1.491174 32 O -0.380025 1.268985 33 O -0.375238 1.496357 34 O -0.349136 1.575693 35 O -0.341712 1.545883 36 O -0.317014 2.236844 37 O -0.306499 1.454433 38 O -0.304419 1.567328 39 O -0.263357 1.625751 40 O -0.254036 2.189799 41 O -0.232298 1.765471 42 V 0.014642 1.386276 43 V 0.076410 0.914602 44 V 0.090351 1.350574 45 V 0.118441 0.915341 46 V 0.120917 1.818057 47 V 0.138067 1.112052 48 V 0.138633 1.073111 49 V 0.140884 1.174397 50 V 0.159239 1.440309 51 V 0.160334 1.268329 52 V 0.164336 1.639846 53 V 0.181103 1.309731 54 V 0.183481 1.195937 55 V 0.193283 1.293677 56 V 0.202978 1.864098 57 V 0.209756 1.605348 58 V 0.220306 1.616176 59 V 0.225121 1.275745 60 V 0.232709 2.131464 61 V 0.239135 1.404411 62 V 0.253642 1.723343 63 V 0.287045 2.018790 64 V 0.305798 2.089912 65 V 0.343175 1.933247 66 V 0.408000 2.414726 67 V 0.412375 1.913669 68 V 0.482753 1.607560 69 V 0.506937 2.122302 70 V 0.526596 1.946693 71 V 0.533444 1.863669 72 V 0.535172 2.535644 73 V 0.560514 2.155416 74 V 0.565115 2.153149 75 V 0.580662 1.930469 76 V 0.598603 2.466443 77 V 0.604598 2.212054 78 V 0.615498 2.524706 79 V 0.636347 2.137632 80 V 0.642307 2.751852 81 V 0.655597 2.567129 82 V 0.685596 2.595638 83 V 0.686634 2.198379 84 V 0.706749 2.310269 85 V 0.731033 2.093353 86 V 0.748740 2.239163 87 V 0.792490 2.422664 88 V 0.804162 2.459051 89 V 0.819121 2.390353 90 V 0.821405 2.793039 91 V 0.840743 2.597032 92 V 0.842271 2.616792 93 V 0.850302 2.702102 94 V 0.852761 2.618777 95 V 0.859696 2.396560 96 V 0.867695 2.727309 97 V 0.885385 2.435851 98 V 0.891024 2.855310 99 V 0.900768 2.620540 100 V 0.915167 2.574218 101 V 0.933415 2.637210 102 V 0.947338 2.710386 103 V 0.952830 2.742740 104 V 0.972283 2.646099 105 V 0.983366 2.472816 106 V 1.016610 2.588696 107 V 1.062687 2.431427 108 V 1.108860 2.953439 109 V 1.115740 2.581987 110 V 1.144357 2.618093 111 V 1.173018 2.461063 112 V 1.190622 2.700261 113 V 1.213645 2.298541 114 V 1.262701 2.375779 115 V 1.282977 2.653151 116 V 1.303460 2.449011 117 V 1.394194 2.938657 118 V 1.394216 2.902885 119 V 1.477963 2.625255 120 V 1.489931 2.640473 121 V 1.509194 2.693430 122 V 1.585301 2.838515 123 V 1.621963 2.816975 124 V 1.643454 2.805836 125 V 1.684711 2.915458 126 V 1.704542 2.920804 127 V 1.708127 3.023125 128 V 1.710669 3.001001 129 V 1.748976 3.081550 130 V 1.752950 3.012748 131 V 1.760239 3.011893 132 V 1.804147 3.120064 133 V 1.827237 3.128837 134 V 1.830293 3.007333 135 V 1.863360 3.133930 136 V 1.867471 3.528787 137 V 1.921713 3.403064 138 V 1.954351 3.383234 139 V 1.962439 3.270851 140 V 1.965826 3.688346 141 V 1.984682 3.645566 142 V 2.026410 3.627102 143 V 2.033295 3.577346 144 V 2.059573 3.697133 145 V 2.061193 3.435617 146 V 2.101082 3.471527 147 V 2.103464 3.448358 148 V 2.135197 3.676359 149 V 2.209496 3.850847 150 V 2.219942 3.608446 151 V 2.227357 3.694045 152 V 2.240457 3.928815 153 V 2.270710 3.666020 154 V 2.290119 3.603517 155 V 2.300602 3.685905 156 V 2.360558 3.795106 157 V 2.393765 3.832916 158 V 2.404722 3.767046 159 V 2.435863 3.868864 160 V 2.438855 3.878378 161 V 2.467959 3.905501 162 V 2.477866 3.933262 163 V 2.542253 4.019881 164 V 2.594128 4.087665 165 V 2.614312 4.249819 166 V 2.657425 4.208810 167 V 2.663027 4.129121 168 V 2.693707 4.168758 169 V 2.695764 4.199936 170 V 2.700835 4.188622 171 V 2.748094 4.371756 172 V 2.775755 4.305579 173 V 2.842166 4.448538 174 V 2.868847 4.656435 175 V 2.892041 4.605701 176 V 2.927167 4.640492 177 V 2.974174 4.520273 178 V 3.134737 5.056624 179 V 4.000587 10.711078 180 V 4.173661 10.586076 181 V 4.180460 10.209973 182 V 4.268633 10.215741 183 V 4.300138 10.339541 184 V 4.429487 10.540428 185 V 4.431986 10.746203 186 V 4.564338 10.571614 187 V 4.566282 10.657454 188 V 4.719026 11.136298 189 V 4.982340 11.915094 Total kinetic energy from orbitals= 4.958020845146D+02 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 0.000474665 0.003022728 -0.006780820 2 6 -0.001077734 -0.001562641 -0.004366907 3 6 -0.001097576 0.001558928 -0.004352951 4 6 0.000472810 -0.003023028 -0.006799516 5 1 0.000517323 0.000144686 0.007336754 6 1 0.000525352 -0.000138881 0.007339439 7 6 -0.008736707 -0.008350063 -0.000709428 8 1 0.001665733 0.000838605 0.002909274 9 1 0.005080930 0.001277125 -0.003081726 10 6 -0.008750893 0.008348843 -0.000710876 11 1 0.001665163 -0.000837272 0.002906264 12 1 0.005086239 -0.001278743 -0.003087560 13 1 0.000204780 -0.008757136 -0.001305547 14 1 0.000199357 0.008753004 -0.001311519 15 6 0.013477034 0.006327896 0.003744762 16 1 -0.006658887 -0.005513989 0.005095970 17 6 0.013407260 -0.006313417 0.003713550 18 1 -0.006640129 0.005521372 0.005103754 19 8 0.002034995 -0.012019802 0.005413621 20 8 0.002060949 0.012009609 0.005434445 21 6 -0.020077124 -0.000022774 -0.023206731 22 1 0.007688680 0.000004441 -0.001489725 23 1 -0.001522219 0.000010508 0.008205473 ------------------------------------------------------------------- Cartesian Forces: Max 0.023206731 RMS 0.006495784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013993913 RMS 0.002960303 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08524 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11858 0.12319 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24173 Eigenvalues --- 0.25533 0.25752 0.27093 0.27429 0.28074 Eigenvalues --- 0.30086 0.32904 0.32905 0.33019 0.33022 Eigenvalues --- 0.33193 0.33195 0.33380 0.33380 0.33791 Eigenvalues --- 0.33882 0.35835 0.36044 0.36215 0.36216 Eigenvalues --- 0.39005 0.39092 0.50957 RFO step: Lambda=-7.59553302D-03 EMin= 3.63912841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03184714 RMS(Int)= 0.00079402 Iteration 2 RMS(Cart)= 0.00076435 RMS(Int)= 0.00031443 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00007 0.00000 -0.00161 -0.00175 2.85995 R2 2.53482 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R3 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R4 2.93747 0.00092 0.00000 0.00469 0.00468 2.94215 R5 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R6 2.93542 -0.00287 0.00000 -0.01033 -0.01022 2.92521 R7 2.86176 -0.00009 0.00000 -0.00166 -0.00179 2.85997 R8 2.93745 0.00092 0.00000 0.00471 0.00471 2.94215 R9 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R10 2.93533 -0.00286 0.00000 -0.01030 -0.01018 2.92514 R11 2.03745 0.00584 0.00000 0.01580 0.01580 2.05325 R12 2.08390 -0.00317 0.00000 -0.00930 -0.00930 2.07460 R13 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R14 2.92260 0.00291 0.00000 0.01421 0.01419 2.93678 R15 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R16 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R17 2.09014 -0.00677 0.00000 -0.02005 -0.02005 2.07009 R18 2.94551 -0.00409 0.00000 -0.01631 -0.01613 2.92938 R19 2.72905 -0.00610 0.00000 -0.01554 -0.01559 2.71346 R20 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07010 R21 2.72878 -0.00607 0.00000 -0.01544 -0.01548 2.71330 R22 2.72099 -0.01399 0.00000 -0.03405 -0.03391 2.68708 R23 2.72107 -0.01399 0.00000 -0.03407 -0.03393 2.68715 R24 2.07685 -0.00299 0.00000 -0.00866 -0.00866 2.06819 R25 2.07529 -0.00353 0.00000 -0.01019 -0.01019 2.06510 A1 2.00109 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A2 2.07712 0.00460 0.00000 0.03015 0.03013 2.10725 A3 2.20498 -0.00451 0.00000 -0.02422 -0.02424 2.18074 A4 1.87231 0.00145 0.00000 0.01381 0.01382 1.88612 A5 1.95860 0.00058 0.00000 0.00290 0.00281 1.96141 A6 1.90148 -0.00120 0.00000 0.00083 0.00090 1.90238 A7 1.94977 -0.00170 0.00000 -0.01091 -0.01088 1.93889 A8 1.85032 0.00147 0.00000 0.00687 0.00676 1.85708 A9 1.92712 -0.00051 0.00000 -0.01244 -0.01252 1.91461 A10 1.87226 0.00145 0.00000 0.01385 0.01385 1.88611 A11 1.95861 0.00058 0.00000 0.00289 0.00280 1.96140 A12 1.90143 -0.00120 0.00000 0.00081 0.00087 1.90231 A13 1.94974 -0.00170 0.00000 -0.01088 -0.01085 1.93889 A14 1.85040 0.00147 0.00000 0.00687 0.00677 1.85717 A15 1.92717 -0.00051 0.00000 -0.01248 -0.01255 1.91463 A16 2.00106 -0.00009 0.00000 -0.00592 -0.00588 1.99518 A17 2.20501 -0.00451 0.00000 -0.02423 -0.02425 2.18076 A18 2.07711 0.00460 0.00000 0.03015 0.03013 2.10724 A19 1.92606 -0.00037 0.00000 -0.01058 -0.01062 1.91544 A20 1.90659 0.00021 0.00000 0.00163 0.00169 1.90828 A21 1.91810 -0.00160 0.00000 -0.01078 -0.01080 1.90730 A22 1.85316 -0.00005 0.00000 0.00521 0.00517 1.85833 A23 1.93432 0.00068 0.00000 0.00215 0.00204 1.93636 A24 1.92456 0.00121 0.00000 0.01303 0.01298 1.93753 A25 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90730 A26 1.92608 -0.00037 0.00000 -0.01056 -0.01060 1.91548 A27 1.90656 0.00021 0.00000 0.00163 0.00169 1.90825 A28 1.93434 0.00068 0.00000 0.00215 0.00203 1.93637 A29 1.92454 0.00121 0.00000 0.01305 0.01299 1.93752 A30 1.85317 -0.00005 0.00000 0.00520 0.00516 1.85833 A31 1.95562 -0.00292 0.00000 -0.03973 -0.04118 1.91445 A32 1.91426 0.00013 0.00000 -0.00344 -0.00355 1.91070 A33 1.94911 0.00291 0.00000 0.03657 0.03647 1.98557 A34 1.99419 -0.00024 0.00000 -0.02968 -0.03100 1.96319 A35 1.81329 0.00195 0.00000 0.04145 0.04224 1.85553 A36 1.83178 -0.00145 0.00000 0.00247 0.00223 1.83401 A37 1.91417 0.00013 0.00000 -0.00342 -0.00353 1.91064 A38 1.95540 -0.00291 0.00000 -0.03964 -0.04108 1.91432 A39 1.94932 0.00290 0.00000 0.03650 0.03640 1.98572 A40 1.99416 -0.00024 0.00000 -0.02968 -0.03099 1.96317 A41 1.83183 -0.00145 0.00000 0.00246 0.00222 1.83405 A42 1.81340 0.00194 0.00000 0.04137 0.04216 1.85555 A43 1.90008 -0.00074 0.00000 -0.01067 -0.01044 1.88964 A44 1.90007 -0.00075 0.00000 -0.01069 -0.01046 1.88962 A45 1.85476 0.00460 0.00000 0.02646 0.02614 1.88090 A46 1.91552 0.00085 0.00000 0.00889 0.00861 1.92414 A47 1.87278 0.00101 0.00000 0.01704 0.01637 1.88914 A48 1.91546 0.00086 0.00000 0.00896 0.00868 1.92414 A49 1.87256 0.00103 0.00000 0.01718 0.01651 1.88908 A50 2.02478 -0.00733 0.00000 -0.07039 -0.07037 1.95441 D1 -1.00634 -0.00104 0.00000 -0.00754 -0.00759 -1.01393 D2 3.12898 -0.00028 0.00000 -0.00524 -0.00532 3.12366 D3 0.98937 0.00083 0.00000 0.00804 0.00807 0.99744 D4 2.13539 -0.00098 0.00000 -0.00976 -0.00981 2.12558 D5 -0.01248 -0.00022 0.00000 -0.00746 -0.00753 -0.02001 D6 -2.15209 0.00089 0.00000 0.00582 0.00586 -2.14623 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D8 -3.14159 0.00007 0.00000 -0.00233 -0.00224 3.13935 D9 3.14139 -0.00006 0.00000 0.00245 0.00237 -3.13942 D10 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D11 3.09396 -0.00030 0.00000 -0.00650 -0.00632 3.08764 D12 -1.15808 -0.00045 0.00000 -0.00530 -0.00517 -1.16325 D13 0.95554 0.00017 0.00000 0.00507 0.00512 0.96066 D14 -1.03592 0.00034 0.00000 -0.00038 -0.00038 -1.03630 D15 0.99522 0.00019 0.00000 0.00082 0.00077 0.99599 D16 3.10884 0.00081 0.00000 0.01119 0.01106 3.11990 D17 1.06419 -0.00032 0.00000 -0.01736 -0.01745 1.04674 D18 3.09534 -0.00047 0.00000 -0.01616 -0.01630 3.07904 D19 -1.07423 0.00015 0.00000 -0.00579 -0.00601 -1.08024 D20 -0.93828 -0.00086 0.00000 -0.00925 -0.00921 -0.94749 D21 3.11121 0.00159 0.00000 0.06330 0.06265 -3.10932 D22 1.08494 -0.00085 0.00000 0.01323 0.01337 1.09831 D23 1.07168 0.00100 0.00000 0.01071 0.01085 1.08254 D24 -1.16201 0.00346 0.00000 0.08325 0.08271 -1.07930 D25 3.09491 0.00101 0.00000 0.03319 0.03343 3.12834 D26 -3.09672 -0.00044 0.00000 -0.00523 -0.00512 -3.10184 D27 0.95277 0.00202 0.00000 0.06731 0.06674 1.01951 D28 -1.07349 -0.00043 0.00000 0.01725 0.01745 -1.05604 D29 1.00644 0.00104 0.00000 0.00747 0.00752 1.01396 D30 -2.13521 0.00098 0.00000 0.00965 0.00970 -2.12551 D31 -3.12896 0.00028 0.00000 0.00522 0.00530 -3.12366 D32 0.01258 0.00022 0.00000 0.00741 0.00748 0.02006 D33 -0.98932 -0.00083 0.00000 -0.00812 -0.00815 -0.99747 D34 2.15222 -0.00089 0.00000 -0.00594 -0.00597 2.14625 D35 -0.95564 -0.00017 0.00000 -0.00502 -0.00507 -0.96071 D36 -3.09410 0.00030 0.00000 0.00656 0.00638 -3.08772 D37 1.15795 0.00045 0.00000 0.00535 0.00523 1.16317 D38 -3.10888 -0.00081 0.00000 -0.01117 -0.01104 -3.11993 D39 1.03584 -0.00034 0.00000 0.00041 0.00041 1.03625 D40 -0.99530 -0.00019 0.00000 -0.00080 -0.00075 -0.99605 D41 1.07409 -0.00015 0.00000 0.00583 0.00605 1.08014 D42 -1.06437 0.00032 0.00000 0.01741 0.01750 -1.04687 D43 -3.09551 0.00047 0.00000 0.01620 0.01635 -3.07916 D44 -3.11078 -0.00159 0.00000 -0.06336 -0.06271 3.10969 D45 0.93844 0.00087 0.00000 0.00932 0.00928 0.94771 D46 -1.08465 0.00085 0.00000 -0.01320 -0.01333 -1.09799 D47 1.16248 -0.00346 0.00000 -0.08335 -0.08280 1.07967 D48 -1.07149 -0.00100 0.00000 -0.01067 -0.01081 -1.08230 D49 -3.09458 -0.00101 0.00000 -0.03318 -0.03342 -3.12801 D50 -0.95234 -0.00202 0.00000 -0.06743 -0.06685 -1.01919 D51 3.09688 0.00044 0.00000 0.00526 0.00514 3.10202 D52 1.07379 0.00043 0.00000 -0.01726 -0.01747 1.05632 D53 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D54 2.13363 -0.00110 0.00000 -0.01924 -0.01923 2.11441 D55 -2.10269 0.00000 0.00000 -0.00345 -0.00338 -2.10607 D56 -2.13347 0.00110 0.00000 0.01919 0.01918 -2.11430 D57 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D58 2.04696 0.00109 0.00000 0.01577 0.01582 2.06278 D59 2.10285 0.00000 0.00000 0.00339 0.00332 2.10618 D60 -2.04676 -0.00109 0.00000 -0.01583 -0.01588 -2.06263 D61 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D62 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D63 2.21187 -0.00401 0.00000 -0.07950 -0.07915 2.13272 D64 -2.09651 -0.00267 0.00000 -0.04277 -0.04264 -2.13915 D65 -2.21249 0.00401 0.00000 0.07961 0.07926 -2.13323 D66 -0.00051 0.00001 0.00000 0.00015 0.00015 -0.00036 D67 1.97429 0.00134 0.00000 0.03688 0.03666 2.01095 D68 2.09604 0.00267 0.00000 0.04277 0.04264 2.13868 D69 -1.97516 -0.00134 0.00000 -0.03669 -0.03647 -2.01163 D70 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00032 D71 1.81313 0.00154 0.00000 0.03116 0.03127 1.84440 D72 -2.35889 0.00077 0.00000 0.02819 0.02895 -2.32994 D73 -0.25972 0.00074 0.00000 0.01468 0.01441 -0.24531 D74 -1.81258 -0.00155 0.00000 -0.03123 -0.03133 -1.84392 D75 0.26030 -0.00074 0.00000 -0.01475 -0.01448 0.24582 D76 2.35952 -0.00077 0.00000 -0.02829 -0.02905 2.33047 D77 0.42673 0.00030 0.00000 -0.01741 -0.01725 0.40949 D78 -1.64332 -0.00377 0.00000 -0.04776 -0.04793 -1.69125 D79 2.42569 0.00414 0.00000 0.02275 0.02315 2.44884 D80 -0.42699 -0.00030 0.00000 0.01744 0.01728 -0.40971 D81 1.64310 0.00377 0.00000 0.04776 0.04792 1.69103 D82 -2.42609 -0.00412 0.00000 -0.02260 -0.02301 -2.44910 Item Value Threshold Converged? Maximum Force 0.013994 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.176882 0.001800 NO RMS Displacement 0.031888 0.001200 NO Predicted change in Energy=-4.136479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563259 0.119564 0.015581 2 6 0 -1.670500 -0.504011 -1.359227 3 6 0 -1.670686 2.078223 -1.359963 4 6 0 -1.563358 1.455448 0.015209 5 1 0 -1.495862 -0.502578 0.903816 6 1 0 -1.496111 2.078112 0.903086 7 6 0 -2.982550 0.009784 -2.021448 8 1 0 -3.060552 -0.382947 -3.043657 9 1 0 -3.844206 -0.382801 -1.471336 10 6 0 -2.982676 1.563863 -2.021867 11 1 0 -3.060822 1.956038 -3.044279 12 1 0 -3.844360 1.956596 -1.471902 13 1 0 -1.649832 3.170774 -1.324935 14 1 0 -1.649481 -1.596540 -1.323583 15 6 0 -0.505910 1.562016 -2.239100 16 1 0 -0.591181 1.980704 -3.247774 17 6 0 -0.505848 0.011857 -2.238786 18 1 0 -0.591450 -0.407233 -3.247272 19 8 0 0.793518 1.935763 -1.755771 20 8 0 0.793674 -0.361622 -1.755750 21 6 0 1.402018 0.787140 -1.179308 22 1 0 1.259073 0.787150 -0.094244 23 1 0 2.460131 0.787174 -1.452456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513421 0.000000 3 C 2.395832 2.582235 0.000000 4 C 1.335884 2.395836 1.513429 0.000000 5 H 1.086537 2.269771 3.437411 2.151289 0.000000 6 H 2.151299 3.437416 2.269772 1.086535 2.580690 7 C 2.485141 1.556919 2.537122 2.872633 3.321133 8 H 3.442868 2.187283 3.289972 3.870135 4.247953 9 H 2.768757 2.179968 3.285306 3.285002 3.342216 10 C 2.872619 2.537125 1.556921 2.485135 3.878197 11 H 3.870152 3.290021 2.187311 3.442885 4.907274 12 H 3.284923 3.285263 2.179950 2.768685 4.148134 13 H 3.333822 3.675004 1.093311 2.178488 4.299367 14 H 2.178487 1.093312 3.675005 3.333828 2.486294 15 C 2.877888 2.529608 1.547920 2.492281 3.888505 16 H 3.880498 3.302325 2.176849 3.445008 4.921467 17 C 2.492366 1.547953 2.529634 2.877981 3.334774 18 H 3.445016 2.176793 3.302147 3.880459 4.249539 19 O 3.462754 3.490147 2.499853 2.986962 4.273192 20 O 2.987354 2.499931 3.490353 3.463183 3.512141 21 C 3.265927 3.337635 3.337820 3.266031 3.794797 22 H 2.902290 3.442335 3.442732 2.902537 3.201436 23 H 4.334571 4.328737 4.328858 4.334640 4.781774 6 7 8 9 10 6 H 0.000000 7 C 3.878193 0.000000 8 H 4.907247 1.097831 0.000000 9 H 4.148195 1.095079 1.756789 0.000000 10 C 3.321097 1.554078 2.200043 2.198822 0.000000 11 H 4.247931 2.200048 2.338985 2.925407 1.097831 12 H 3.342097 2.198817 2.925446 2.339397 1.095080 13 H 2.486287 3.500446 4.192025 4.179068 2.200989 14 H 4.299378 2.200992 2.534282 2.512332 3.500451 15 C 3.334695 2.930962 3.310044 3.939035 2.486275 16 H 4.249474 3.332723 3.424369 4.395914 2.719532 17 C 3.888624 2.486220 2.707434 3.448096 2.930948 18 H 4.921465 2.719173 2.477602 3.706072 3.332386 19 O 3.511722 4.247195 4.678560 5.192796 3.803783 20 O 4.273737 3.803735 4.063768 4.646641 4.247249 21 C 3.795014 4.531877 4.975884 5.383020 4.531969 22 H 3.201920 4.723322 5.359787 5.413744 4.723500 23 H 4.781941 5.527284 5.863365 6.412010 5.527353 11 12 13 14 15 11 H 0.000000 12 H 1.756787 0.000000 13 H 2.534289 2.512326 0.000000 14 H 4.192074 4.179027 4.767315 0.000000 15 C 2.707608 3.448121 2.175399 3.481724 0.000000 16 H 2.478134 3.706410 2.496862 4.197521 1.095442 17 C 3.310068 3.939008 3.481750 2.175415 1.550159 18 H 3.424040 4.395571 4.197343 2.496890 2.213971 19 O 4.064062 4.646604 2.771432 4.316502 1.435899 20 O 4.678567 5.192886 4.316729 2.771425 2.371271 21 C 4.976080 5.383096 3.875140 3.874840 2.315983 22 H 5.360083 5.413924 3.957019 3.956379 2.883745 23 H 5.863537 6.412062 4.752853 4.752643 3.164899 16 17 18 19 20 16 H 0.000000 17 C 2.213978 0.000000 18 H 2.387937 1.095448 0.000000 19 O 2.036046 2.371301 3.103601 0.000000 20 O 3.103296 1.435816 2.035998 2.297384 0.000000 21 C 3.110624 2.315925 3.110773 1.421941 1.421977 22 H 3.846135 2.883588 3.846110 2.072854 2.072890 23 H 3.736065 3.164880 3.736324 2.046669 2.046656 21 22 23 21 C 0.000000 22 H 1.094439 0.000000 23 H 1.092801 1.813086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631254 0.667512 1.479538 2 6 0 0.730578 1.291095 0.104139 3 6 0 0.730761 -1.291140 0.103387 4 6 0 0.631352 -0.668372 1.479158 5 1 0 0.568972 1.289649 2.368149 6 1 0 0.569218 -1.291041 2.367404 7 6 0 2.038793 0.777303 -0.565628 8 1 0 2.110909 1.170041 -1.588267 9 1 0 2.903603 1.169886 -0.020484 10 6 0 2.038918 -0.776775 -0.566057 11 1 0 2.111176 -1.168944 -1.588904 12 1 0 2.903754 -1.169511 -0.021064 13 1 0 0.710109 -2.383691 0.138528 14 1 0 0.709764 2.383623 0.139909 15 6 0 -0.439058 -0.774928 -0.769026 16 1 0 -0.359596 -1.193610 -1.778177 17 6 0 -0.439119 0.775231 -0.768703 18 1 0 -0.359324 1.194326 -1.777663 19 8 0 -1.735682 -1.148678 -0.278226 20 8 0 -1.735838 1.148707 -0.278191 21 6 0 -2.340852 -0.000058 0.301737 22 1 0 -2.191663 -0.000074 1.385960 23 1 0 -3.400521 -0.000092 0.034685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391067 1.1590921 1.0567661 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1567098391 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000003 -0.003037 0.000002 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294225 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000047239 -0.003878050 -0.001269426 2 6 -0.000110131 -0.000419324 0.000877227 3 6 -0.000118045 0.000418091 0.000883488 4 6 0.000039162 0.003878225 -0.001277463 5 1 0.000088256 0.001078235 0.000855629 6 1 0.000091707 -0.001078479 0.000857230 7 6 -0.000743680 -0.001044888 -0.000622805 8 1 0.000556208 0.000227445 0.000033601 9 1 0.000691864 0.000213850 0.000188510 10 6 -0.000742998 0.001044026 -0.000623561 11 1 0.000558375 -0.000227444 0.000033539 12 1 0.000692072 -0.000213262 0.000187433 13 1 -0.000088052 0.000379277 -0.000026000 14 1 -0.000088730 -0.000379011 -0.000025829 15 6 0.005360010 0.002332980 0.001616763 16 1 -0.001184752 -0.000412317 -0.000783215 17 6 0.005319067 -0.002324377 0.001604115 18 1 -0.001178306 0.000413770 -0.000781017 19 8 -0.003099313 -0.005453082 0.001060006 20 8 -0.003071013 0.005456236 0.001083060 21 6 -0.007224986 -0.000011691 -0.008418853 22 1 0.002032599 -0.000000985 0.002528815 23 1 0.002173447 0.000000773 0.002018754 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418853 RMS 0.002239086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059589 RMS 0.000914333 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3546D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09283 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16861 0.18496 0.20632 0.23435 0.24214 Eigenvalues --- 0.25529 0.25744 0.27024 0.27417 0.28051 Eigenvalues --- 0.30103 0.31998 0.32905 0.32978 0.33020 Eigenvalues --- 0.33185 0.33194 0.33358 0.33380 0.33845 Eigenvalues --- 0.34378 0.34769 0.35896 0.36215 0.36248 Eigenvalues --- 0.38956 0.39039 0.51772 RFO step: Lambda=-5.05671468D-04 EMin= 3.65856155D-03 Quartic linear search produced a step of 0.16984. Iteration 1 RMS(Cart)= 0.00719794 RMS(Int)= 0.00008147 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00006286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 -0.00047 -0.00030 -0.00167 -0.00199 2.85796 R2 2.52445 0.00256 -0.00176 0.00620 0.00438 2.52883 R3 2.05326 0.00009 0.00268 -0.00138 0.00130 2.05456 R4 2.94215 -0.00007 0.00080 -0.00103 -0.00023 2.94192 R5 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R6 2.92521 -0.00015 -0.00174 0.00075 -0.00097 2.92424 R7 2.85997 -0.00047 -0.00030 -0.00167 -0.00200 2.85797 R8 2.94215 -0.00008 0.00080 -0.00104 -0.00024 2.94191 R9 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R10 2.92514 -0.00014 -0.00173 0.00077 -0.00094 2.92420 R11 2.05325 0.00009 0.00268 -0.00138 0.00130 2.05456 R12 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07348 R13 2.06940 -0.00053 -0.00301 0.00001 -0.00299 2.06641 R14 2.93678 0.00115 0.00241 0.00263 0.00504 2.94183 R15 2.07460 -0.00015 -0.00158 0.00045 -0.00112 2.07348 R16 2.06940 -0.00053 -0.00301 0.00001 -0.00300 2.06641 R17 2.07009 0.00066 -0.00341 0.00444 0.00103 2.07112 R18 2.92938 0.00011 -0.00274 0.00522 0.00249 2.93186 R19 2.71346 -0.00506 -0.00265 -0.01313 -0.01580 2.69766 R20 2.07010 0.00065 -0.00341 0.00443 0.00102 2.07112 R21 2.71330 -0.00503 -0.00263 -0.01305 -0.01570 2.69760 R22 2.68708 -0.00397 -0.00576 -0.00932 -0.01504 2.67204 R23 2.68715 -0.00398 -0.00576 -0.00937 -0.01508 2.67206 R24 2.06819 0.00224 -0.00147 0.00867 0.00720 2.07539 R25 2.06510 0.00160 -0.00173 0.00659 0.00486 2.06995 A1 1.99519 -0.00003 -0.00100 0.00278 0.00178 1.99697 A2 2.10725 0.00143 0.00512 0.00589 0.01101 2.11826 A3 2.18074 -0.00140 -0.00412 -0.00867 -0.01279 2.16796 A4 1.88612 0.00029 0.00235 0.00012 0.00245 1.88857 A5 1.96141 -0.00001 0.00048 0.00272 0.00317 1.96458 A6 1.90238 -0.00003 0.00015 -0.00151 -0.00134 1.90103 A7 1.93889 0.00019 -0.00185 0.00172 -0.00012 1.93877 A8 1.85708 -0.00084 0.00115 -0.00784 -0.00671 1.85037 A9 1.91461 0.00035 -0.00213 0.00410 0.00196 1.91657 A10 1.88611 0.00029 0.00235 0.00013 0.00247 1.88857 A11 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A12 1.90231 -0.00003 0.00015 -0.00148 -0.00131 1.90099 A13 1.93889 0.00019 -0.00184 0.00172 -0.00012 1.93877 A14 1.85717 -0.00084 0.00115 -0.00788 -0.00675 1.85041 A15 1.91463 0.00035 -0.00213 0.00410 0.00195 1.91657 A16 1.99518 -0.00003 -0.00100 0.00279 0.00180 1.99698 A17 2.18076 -0.00140 -0.00412 -0.00868 -0.01280 2.16796 A18 2.10724 0.00143 0.00512 0.00589 0.01101 2.11825 A19 1.91544 -0.00019 -0.00180 -0.00206 -0.00387 1.91157 A20 1.90828 -0.00025 0.00029 -0.00368 -0.00338 1.90490 A21 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A22 1.85833 0.00031 0.00088 0.00500 0.00587 1.86420 A23 1.93636 -0.00003 0.00035 -0.00147 -0.00114 1.93522 A24 1.93753 -0.00001 0.00220 -0.00103 0.00116 1.93870 A25 1.90730 0.00017 -0.00184 0.00313 0.00129 1.90859 A26 1.91548 -0.00019 -0.00180 -0.00208 -0.00389 1.91159 A27 1.90825 -0.00025 0.00029 -0.00367 -0.00338 1.90488 A28 1.93637 -0.00003 0.00034 -0.00147 -0.00115 1.93522 A29 1.93752 -0.00001 0.00221 -0.00102 0.00117 1.93870 A30 1.85833 0.00031 0.00088 0.00501 0.00587 1.86420 A31 1.91445 -0.00037 -0.00699 0.00028 -0.00699 1.90745 A32 1.91070 0.00037 -0.00060 0.00245 0.00183 1.91254 A33 1.98557 0.00005 0.00619 -0.00598 0.00020 1.98578 A34 1.96319 -0.00019 -0.00526 -0.00189 -0.00740 1.95579 A35 1.85553 0.00078 0.00717 0.00757 0.01489 1.87042 A36 1.83401 -0.00064 0.00038 -0.00262 -0.00230 1.83171 A37 1.91064 0.00037 -0.00060 0.00248 0.00187 1.91251 A38 1.91432 -0.00036 -0.00698 0.00032 -0.00693 1.90739 A39 1.98572 0.00005 0.00618 -0.00602 0.00015 1.98587 A40 1.96317 -0.00019 -0.00526 -0.00188 -0.00738 1.95579 A41 1.83405 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A42 1.85555 0.00078 0.00716 0.00755 0.01486 1.87041 A43 1.88964 0.00053 -0.00177 0.00363 0.00191 1.89155 A44 1.88962 0.00052 -0.00178 0.00364 0.00191 1.89153 A45 1.88090 0.00033 0.00444 -0.00019 0.00417 1.88507 A46 1.92414 0.00046 0.00146 0.00395 0.00532 1.92945 A47 1.88914 0.00062 0.00278 0.00621 0.00881 1.89795 A48 1.92414 0.00046 0.00147 0.00392 0.00531 1.92945 A49 1.88908 0.00062 0.00280 0.00620 0.00882 1.89790 A50 1.95441 -0.00239 -0.01195 -0.01937 -0.03130 1.92311 D1 -1.01393 0.00041 -0.00129 0.00597 0.00468 -1.00926 D2 3.12366 -0.00002 -0.00090 0.00193 0.00101 3.12467 D3 0.99744 -0.00044 0.00137 -0.00400 -0.00263 0.99480 D4 2.12558 0.00043 -0.00167 0.00708 0.00541 2.13100 D5 -0.02001 0.00000 -0.00128 0.00304 0.00175 -0.01826 D6 -2.14623 -0.00042 0.00099 -0.00290 -0.00190 -2.14813 D7 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D8 3.13935 0.00003 -0.00038 0.00123 0.00086 3.14021 D9 -3.13942 -0.00003 0.00040 -0.00121 -0.00081 -3.14023 D10 -0.00006 0.00000 0.00001 0.00005 0.00007 0.00000 D11 3.08764 -0.00032 -0.00107 -0.00663 -0.00767 3.07996 D12 -1.16325 -0.00020 -0.00088 -0.00389 -0.00475 -1.16800 D13 0.96066 -0.00026 0.00087 -0.00551 -0.00463 0.95602 D14 -1.03630 -0.00001 -0.00006 -0.00203 -0.00210 -1.03840 D15 0.99599 0.00010 0.00013 0.00071 0.00083 0.99682 D16 3.11990 0.00004 0.00188 -0.00090 0.00095 3.12084 D17 1.04674 0.00000 -0.00296 -0.00089 -0.00387 1.04287 D18 3.07904 0.00012 -0.00277 0.00185 -0.00094 3.07809 D19 -1.08024 0.00006 -0.00102 0.00024 -0.00082 -1.08107 D20 -0.94749 0.00020 -0.00156 0.00411 0.00256 -0.94493 D21 -3.10932 0.00044 0.01064 0.00460 0.01512 -3.09420 D22 1.09831 -0.00033 0.00227 -0.00129 0.00099 1.09930 D23 1.08254 0.00008 0.00184 -0.00066 0.00122 1.08376 D24 -1.07930 0.00031 0.01405 -0.00017 0.01378 -1.06551 D25 3.12834 -0.00046 0.00568 -0.00607 -0.00035 3.12799 D26 -3.10184 0.00000 -0.00087 -0.00094 -0.00178 -3.10362 D27 1.01951 0.00024 0.01134 -0.00044 0.01078 1.03030 D28 -1.05604 -0.00053 0.00296 -0.00634 -0.00335 -1.05939 D29 1.01396 -0.00041 0.00128 -0.00595 -0.00467 1.00929 D30 -2.12551 -0.00043 0.00165 -0.00713 -0.00548 -2.13099 D31 -3.12366 0.00002 0.00090 -0.00190 -0.00098 -3.12464 D32 0.02006 0.00000 0.00127 -0.00308 -0.00180 0.01826 D33 -0.99747 0.00044 -0.00138 0.00406 0.00267 -0.99480 D34 2.14625 0.00042 -0.00101 0.00288 0.00186 2.14811 D35 -0.96071 0.00027 -0.00086 0.00558 0.00471 -0.95600 D36 -3.08772 0.00032 0.00108 0.00672 0.00777 -3.07995 D37 1.16317 0.00020 0.00089 0.00398 0.00484 1.16802 D38 -3.11993 -0.00004 -0.00188 0.00096 -0.00088 -3.12081 D39 1.03625 0.00001 0.00007 0.00210 0.00217 1.03842 D40 -0.99605 -0.00010 -0.00013 -0.00064 -0.00075 -0.99680 D41 1.08014 -0.00006 0.00103 -0.00014 0.00092 1.08107 D42 -1.04687 0.00000 0.00297 0.00099 0.00398 -1.04289 D43 -3.07916 -0.00012 0.00278 -0.00174 0.00106 -3.07811 D44 3.10969 -0.00044 -0.01065 -0.00475 -0.01528 3.09441 D45 0.94771 -0.00020 0.00158 -0.00420 -0.00264 0.94508 D46 -1.09799 0.00033 -0.00226 0.00117 -0.00111 -1.09909 D47 1.07967 -0.00031 -0.01406 0.00001 -0.01395 1.06572 D48 -1.08230 -0.00008 -0.00184 0.00056 -0.00131 -1.08361 D49 -3.12801 0.00046 -0.00568 0.00594 0.00022 -3.12778 D50 -1.01919 -0.00024 -0.01135 0.00032 -0.01092 -1.03011 D51 3.10202 0.00000 0.00087 0.00087 0.00172 3.10374 D52 1.05632 0.00053 -0.00297 0.00625 0.00325 1.05957 D53 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D54 2.11441 -0.00015 -0.00327 -0.00152 -0.00479 2.10962 D55 -2.10607 0.00021 -0.00057 0.00313 0.00257 -2.10351 D56 -2.11430 0.00015 0.00326 0.00140 0.00466 -2.10964 D57 0.00008 0.00000 0.00000 -0.00007 -0.00008 0.00000 D58 2.06278 0.00036 0.00269 0.00458 0.00727 2.07006 D59 2.10618 -0.00021 0.00056 -0.00324 -0.00268 2.10349 D60 -2.06263 -0.00036 -0.00270 -0.00471 -0.00742 -2.07005 D61 0.00007 0.00000 -0.00001 -0.00006 -0.00007 0.00001 D62 -0.00015 0.00000 -0.00001 0.00005 0.00005 -0.00011 D63 2.13272 -0.00033 -0.01344 0.00094 -0.01243 2.12029 D64 -2.13915 0.00012 -0.00724 0.00744 0.00022 -2.13893 D65 -2.13323 0.00033 0.01346 -0.00077 0.01263 -2.12061 D66 -0.00036 0.00000 0.00003 0.00013 0.00015 -0.00021 D67 2.01095 0.00045 0.00623 0.00663 0.01280 2.02376 D68 2.13868 -0.00012 0.00724 -0.00730 -0.00008 2.13861 D69 -2.01163 -0.00045 -0.00619 -0.00640 -0.01255 -2.02418 D70 -0.00032 0.00000 0.00001 0.00009 0.00010 -0.00021 D71 1.84440 0.00018 0.00531 0.00000 0.00532 1.84972 D72 -2.32994 0.00029 0.00492 0.00194 0.00700 -2.32294 D73 -0.24531 0.00013 0.00245 0.00208 0.00447 -0.24084 D74 -1.84392 -0.00018 -0.00532 -0.00015 -0.00548 -1.84939 D75 0.24582 -0.00013 -0.00246 -0.00223 -0.00464 0.24119 D76 2.33047 -0.00029 -0.00493 -0.00210 -0.00718 2.32329 D77 0.40949 -0.00005 -0.00293 -0.00345 -0.00636 0.40313 D78 -1.69125 -0.00108 -0.00814 -0.01043 -0.01863 -1.70987 D79 2.44884 0.00118 0.00393 0.00702 0.01107 2.45991 D80 -0.40971 0.00005 0.00294 0.00351 0.00643 -0.40327 D81 1.69103 0.00108 0.00814 0.01051 0.01870 1.70973 D82 -2.44910 -0.00118 -0.00391 -0.00696 -0.01098 -2.46008 Item Value Threshold Converged? Maximum Force 0.005060 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029370 0.001800 NO RMS Displacement 0.007211 0.001200 NO Predicted change in Energy=-3.556122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563265 0.118367 0.016856 2 6 0 -1.670238 -0.507210 -1.355902 3 6 0 -1.670402 2.081398 -1.356602 4 6 0 -1.563367 1.456568 0.016497 5 1 0 -1.494587 -0.492731 0.913463 6 1 0 -1.494780 2.068160 0.912773 7 6 0 -2.977966 0.008462 -2.024890 8 1 0 -3.045599 -0.382896 -3.047726 9 1 0 -3.839533 -0.384718 -1.478225 10 6 0 -2.978056 1.565209 -2.025329 11 1 0 -3.045736 1.955988 -3.048383 12 1 0 -3.839664 1.958598 -1.478880 13 1 0 -1.650683 3.173834 -1.322985 14 1 0 -1.650382 -1.599626 -1.321703 15 6 0 -0.507535 1.562668 -2.235904 16 1 0 -0.606723 1.974049 -3.246901 17 6 0 -0.507476 0.011193 -2.235570 18 1 0 -0.606845 -0.400628 -3.246370 19 8 0 0.785494 1.931066 -1.756079 20 8 0 0.785650 -0.356914 -1.755876 21 6 0 1.393127 0.787175 -1.188942 22 1 0 1.271612 0.787262 -0.097436 23 1 0 2.456726 0.787198 -1.450850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512367 0.000000 3 C 2.398198 2.588608 0.000000 4 C 1.338201 2.398192 1.512372 0.000000 5 H 1.087226 2.276198 3.436604 2.146868 0.000000 6 H 2.146869 3.436597 2.276199 1.087226 2.560890 7 C 2.486400 1.556796 2.540353 2.874954 3.329493 8 H 3.440965 2.183882 3.289955 3.869121 4.255434 9 H 2.769433 2.176191 3.286586 3.287165 3.351210 10 C 2.874979 2.540362 1.556793 2.486403 3.882305 11 H 3.869142 3.289958 2.183894 3.440977 4.909023 12 H 3.287198 3.286600 2.176173 2.769425 4.151109 13 H 3.337468 3.681243 1.093131 2.179642 4.297646 14 H 2.179640 1.093132 3.681244 3.337465 2.499091 15 C 2.876716 2.531931 1.547422 2.489849 3.888116 16 H 3.874357 3.295996 2.171674 3.439873 4.917513 17 C 2.489899 1.547441 2.531941 2.876772 3.338373 18 H 3.439874 2.171643 3.295880 3.874327 4.254501 19 O 3.456276 3.483670 2.492711 2.980658 4.266148 20 O 2.980918 2.492780 3.483816 3.456574 3.513303 21 C 3.262132 3.329792 3.329915 3.262212 3.794358 22 H 2.914963 3.451649 3.451918 2.915143 3.211255 23 H 4.331491 4.326238 4.326317 4.331548 4.779233 6 7 8 9 10 6 H 0.000000 7 C 3.882275 0.000000 8 H 4.908998 1.097236 0.000000 9 H 4.151065 1.093495 1.758883 0.000000 10 C 3.329491 1.556747 2.201129 2.200836 0.000000 11 H 4.255444 2.201133 2.338883 2.928209 1.097236 12 H 3.351192 2.200837 2.928209 2.343316 1.093495 13 H 2.499087 3.503417 4.191759 4.180724 2.200654 14 H 4.297645 2.200658 2.531050 2.508562 3.503425 15 C 3.338314 2.926280 3.299400 3.933014 2.479480 16 H 4.254456 3.313554 3.397496 4.375278 2.698631 17 C 3.888180 2.479458 2.693877 3.439901 2.926249 18 H 4.917500 2.698440 2.446895 3.684679 3.313321 19 O 3.513007 4.234654 4.658331 5.179858 3.790864 20 O 4.266501 3.790867 4.043268 4.633593 4.234695 21 C 3.794487 4.517925 4.952416 5.370079 4.517977 22 H 3.211565 4.730806 5.358339 5.422538 4.730925 23 H 4.779328 5.520129 5.847624 6.404452 5.520161 11 12 13 14 15 11 H 0.000000 12 H 1.758882 0.000000 13 H 2.531071 2.508533 0.000000 14 H 4.191756 4.180744 4.773460 0.000000 15 C 2.693936 3.439903 2.176251 3.484532 0.000000 16 H 2.447146 3.684840 2.496155 4.191273 1.095988 17 C 3.299341 3.932994 3.484542 2.176264 1.551474 18 H 3.397208 4.375052 4.191156 2.496179 2.210302 19 O 4.043389 4.633539 2.768935 4.311376 1.427540 20 O 4.658283 5.179947 4.311530 2.768952 2.363799 21 C 4.952488 5.370139 3.870257 3.870064 2.304350 22 H 5.358498 5.422689 3.967052 3.966626 2.887847 23 H 5.847672 6.404490 4.752178 4.752046 3.162990 16 17 18 19 20 16 H 0.000000 17 C 2.210304 0.000000 18 H 2.374677 1.095987 0.000000 19 O 2.040261 2.363809 3.097801 0.000000 20 O 3.097619 1.427509 2.040227 2.287980 0.000000 21 C 3.105360 2.304315 3.105442 1.413983 1.413995 22 H 3.854314 2.887742 3.854279 2.072606 2.072612 23 H 3.744214 3.162983 3.744368 2.048076 2.048055 21 22 23 21 C 0.000000 22 H 1.098249 0.000000 23 H 1.095372 1.798950 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629829 0.668857 1.480811 2 6 0 0.728841 1.294293 0.107392 3 6 0 0.728967 -1.294315 0.106954 4 6 0 0.629911 -0.669344 1.480588 5 1 0 0.566364 1.280047 2.377739 6 1 0 0.566519 -1.280844 2.377309 7 6 0 2.032657 0.778535 -0.569123 8 1 0 2.094359 1.169788 -1.592373 9 1 0 2.897388 1.171758 -0.027506 10 6 0 2.032725 -0.778212 -0.569403 11 1 0 2.094461 -1.169096 -1.592793 12 1 0 2.897485 -1.171558 -0.027924 13 1 0 0.709429 -2.386747 0.140796 14 1 0 0.709199 2.386713 0.141594 15 6 0 -0.438977 -0.775658 -0.765637 16 1 0 -0.345664 -1.187144 -1.777151 17 6 0 -0.439013 0.775816 -0.765460 18 1 0 -0.345507 1.187533 -1.776862 19 8 0 -1.729204 -1.143990 -0.278278 20 8 0 -1.729329 1.143990 -0.278307 21 6 0 -2.333520 -0.000033 0.292259 22 1 0 -2.205673 -0.000011 1.383042 23 1 0 -3.398621 -0.000068 0.036529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387847 1.1641807 1.0614390 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1289846206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000122 0.000006 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670128 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153816 -0.001025560 -0.000226028 2 6 -0.000283820 0.000618867 0.000753874 3 6 -0.000288047 -0.000619892 0.000757284 4 6 -0.000153728 0.001027458 -0.000227663 5 1 0.000026738 0.000409167 -0.000180819 6 1 0.000027162 -0.000409336 -0.000180360 7 6 0.000020720 0.000312821 -0.000028899 8 1 -0.000017311 0.000056762 -0.000164684 9 1 -0.000457083 0.000082618 0.000174818 10 6 0.000021361 -0.000313661 -0.000027161 11 1 -0.000016122 -0.000056778 -0.000164499 12 1 -0.000458635 -0.000082933 0.000174004 13 1 0.000008155 0.000482782 0.000035569 14 1 0.000008001 -0.000482516 0.000035382 15 6 0.001303392 0.001194374 0.000415883 16 1 0.000098346 0.000151527 -0.000570880 17 6 0.001285581 -0.001192408 0.000409570 18 1 0.000100782 -0.000151101 -0.000571356 19 8 -0.001069861 -0.000987507 -0.000143940 20 8 -0.001063336 0.000988880 -0.000134516 21 6 0.000246157 -0.000005835 -0.000774850 22 1 0.000111603 0.000000982 0.000757445 23 1 0.000703761 0.000001289 -0.000118176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303392 RMS 0.000528003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837271 RMS 0.000254537 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5769D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08823 0.09079 0.09865 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23416 0.24222 Eigenvalues --- 0.25539 0.25596 0.27289 0.27648 0.28066 Eigenvalues --- 0.30089 0.32573 0.32905 0.33020 0.33094 Eigenvalues --- 0.33183 0.33194 0.33357 0.33380 0.33845 Eigenvalues --- 0.34078 0.35490 0.35890 0.36215 0.36473 Eigenvalues --- 0.37851 0.39051 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21303077D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07418 -0.07418 Iteration 1 RMS(Cart)= 0.00577826 RMS(Int)= 0.00002442 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R2 2.52883 0.00035 0.00032 0.00049 0.00082 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R5 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R6 2.92424 0.00083 -0.00007 0.00325 0.00318 2.92742 R7 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85613 R8 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94356 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.92420 0.00084 -0.00007 0.00327 0.00320 2.92740 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R14 2.94183 -0.00027 0.00037 -0.00132 -0.00094 2.94088 R15 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R17 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R18 2.93186 0.00063 0.00018 0.00270 0.00289 2.93475 R19 2.69766 -0.00073 -0.00117 -0.00206 -0.00323 2.69443 R20 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R21 2.69760 -0.00072 -0.00116 -0.00203 -0.00320 2.69441 R22 2.67204 -0.00006 -0.00112 -0.00044 -0.00155 2.67049 R23 2.67206 -0.00006 -0.00112 -0.00045 -0.00156 2.67050 R24 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R25 2.06995 0.00071 0.00036 0.00207 0.00243 2.07238 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00082 0.00181 0.00262 2.12088 A3 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16510 A4 1.88857 -0.00017 0.00018 -0.00058 -0.00040 1.88818 A5 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96446 A6 1.90103 0.00010 -0.00010 0.00040 0.00031 1.90134 A7 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A8 1.85037 0.00011 -0.00050 0.00117 0.00067 1.85104 A9 1.91657 -0.00010 0.00015 -0.00033 -0.00019 1.91638 A10 1.88857 -0.00017 0.00018 -0.00057 -0.00039 1.88819 A11 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96445 A12 1.90099 0.00010 -0.00010 0.00041 0.00032 1.90131 A13 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A14 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85106 A15 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A16 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A17 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A18 2.11825 0.00021 0.00082 0.00181 0.00263 2.12088 A19 1.91157 0.00001 -0.00029 0.00045 0.00017 1.91174 A20 1.90490 0.00016 -0.00025 0.00207 0.00182 1.90671 A21 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A22 1.86420 0.00004 0.00044 0.00049 0.00093 1.86513 A23 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A24 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A25 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A26 1.91159 0.00001 -0.00029 0.00044 0.00015 1.91174 A27 1.90488 0.00016 -0.00025 0.00209 0.00184 1.90671 A28 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A29 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A30 1.86420 0.00004 0.00044 0.00049 0.00092 1.86513 A31 1.90745 0.00001 -0.00052 0.00029 -0.00023 1.90722 A32 1.91254 -0.00016 0.00014 -0.00097 -0.00083 1.91171 A33 1.98578 0.00044 0.00002 0.00320 0.00322 1.98900 A34 1.95579 0.00007 -0.00055 -0.00084 -0.00139 1.95440 A35 1.87042 -0.00010 0.00110 -0.00092 0.00018 1.87060 A36 1.83171 -0.00025 -0.00017 -0.00078 -0.00097 1.83074 A37 1.91251 -0.00016 0.00014 -0.00095 -0.00082 1.91169 A38 1.90739 0.00001 -0.00051 0.00032 -0.00020 1.90719 A39 1.98587 0.00044 0.00001 0.00316 0.00318 1.98906 A40 1.95579 0.00007 -0.00055 -0.00083 -0.00138 1.95441 A41 1.83172 -0.00026 -0.00017 -0.00080 -0.00098 1.83074 A42 1.87041 -0.00010 0.00110 -0.00093 0.00018 1.87059 A43 1.89155 0.00062 0.00014 0.00441 0.00452 1.89607 A44 1.89153 0.00062 0.00014 0.00442 0.00453 1.89606 A45 1.88507 -0.00062 0.00031 -0.00112 -0.00084 1.88423 A46 1.92945 0.00011 0.00039 0.00006 0.00046 1.92992 A47 1.89795 0.00027 0.00065 0.00133 0.00199 1.89994 A48 1.92945 0.00011 0.00039 0.00008 0.00048 1.92993 A49 1.89790 0.00027 0.00065 0.00135 0.00201 1.89991 A50 1.92311 -0.00013 -0.00232 -0.00165 -0.00397 1.91914 D1 -1.00926 -0.00001 0.00035 -0.00042 -0.00007 -1.00933 D2 3.12467 0.00003 0.00008 0.00049 0.00056 3.12523 D3 0.99480 0.00008 -0.00020 0.00087 0.00067 0.99547 D4 2.13100 -0.00002 0.00040 0.00092 0.00133 2.13232 D5 -0.01826 0.00002 0.00013 0.00183 0.00196 -0.01630 D6 -2.14813 0.00007 -0.00014 0.00221 0.00207 -2.14606 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D8 3.14021 -0.00001 0.00006 0.00139 0.00145 -3.14152 D9 -3.14023 0.00001 -0.00006 -0.00137 -0.00143 3.14152 D10 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D11 3.07996 -0.00001 -0.00057 -0.00062 -0.00119 3.07878 D12 -1.16800 0.00012 -0.00035 0.00141 0.00106 -1.16694 D13 0.95602 -0.00001 -0.00034 0.00028 -0.00006 0.95596 D14 -1.03840 -0.00008 -0.00016 -0.00160 -0.00175 -1.04015 D15 0.99682 0.00006 0.00006 0.00043 0.00049 0.99731 D16 3.12084 -0.00008 0.00007 -0.00070 -0.00063 3.12022 D17 1.04287 -0.00010 -0.00029 -0.00140 -0.00169 1.04118 D18 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07865 D19 -1.08107 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D20 -0.94493 0.00005 0.00019 -0.00027 -0.00008 -0.94501 D21 -3.09420 0.00006 0.00112 0.00118 0.00230 -3.09190 D22 1.09930 -0.00010 0.00007 0.00006 0.00012 1.09942 D23 1.08376 -0.00004 0.00009 -0.00013 -0.00004 1.08372 D24 -1.06551 -0.00003 0.00102 0.00132 0.00234 -1.06317 D25 3.12799 -0.00020 -0.00003 0.00020 0.00016 3.12815 D26 -3.10362 0.00004 -0.00013 0.00013 0.00000 -3.10362 D27 1.03030 0.00005 0.00080 0.00157 0.00237 1.03267 D28 -1.05939 -0.00012 -0.00025 0.00046 0.00020 -1.05919 D29 1.00929 0.00001 -0.00035 0.00039 0.00005 1.00934 D30 -2.13099 0.00002 -0.00041 -0.00094 -0.00135 -2.13234 D31 -3.12464 -0.00003 -0.00007 -0.00051 -0.00058 -3.12522 D32 0.01826 -0.00002 -0.00013 -0.00184 -0.00197 0.01629 D33 -0.99480 -0.00008 0.00020 -0.00088 -0.00068 -0.99548 D34 2.14811 -0.00007 0.00014 -0.00221 -0.00207 2.14604 D35 -0.95600 0.00001 0.00035 -0.00028 0.00007 -0.95593 D36 -3.07995 0.00001 0.00058 0.00063 0.00121 -3.07874 D37 1.16802 -0.00012 0.00036 -0.00140 -0.00104 1.16698 D38 -3.12081 0.00008 -0.00007 0.00070 0.00063 -3.12018 D39 1.03842 0.00008 0.00016 0.00161 0.00177 1.04019 D40 -0.99680 -0.00006 -0.00006 -0.00042 -0.00047 -0.99727 D41 1.08107 0.00010 0.00007 0.00051 0.00058 1.08165 D42 -1.04289 0.00010 0.00030 0.00143 0.00172 -1.04116 D43 -3.07811 -0.00004 0.00008 -0.00060 -0.00052 -3.07863 D44 3.09441 -0.00006 -0.00113 -0.00125 -0.00238 3.09203 D45 0.94508 -0.00005 -0.00020 0.00024 0.00004 0.94512 D46 -1.09909 0.00010 -0.00008 -0.00012 -0.00020 -1.09929 D47 1.06572 0.00003 -0.00103 -0.00139 -0.00242 1.06330 D48 -1.08361 0.00004 -0.00010 0.00009 -0.00001 -1.08362 D49 -3.12778 0.00020 0.00002 -0.00027 -0.00024 -3.12803 D50 -1.03011 -0.00005 -0.00081 -0.00164 -0.00245 -1.03256 D51 3.10374 -0.00004 0.00013 -0.00016 -0.00003 3.10370 D52 1.05957 0.00012 0.00024 -0.00052 -0.00027 1.05930 D53 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D54 2.10962 0.00002 -0.00036 -0.00008 -0.00044 2.10918 D55 -2.10351 -0.00009 0.00019 -0.00134 -0.00115 -2.10466 D56 -2.10964 -0.00002 0.00035 0.00006 0.00040 -2.10923 D57 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 D58 2.07006 -0.00011 0.00054 -0.00128 -0.00074 2.06932 D59 2.10349 0.00009 -0.00020 0.00131 0.00111 2.10460 D60 -2.07005 0.00011 -0.00055 0.00123 0.00068 -2.06937 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D62 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00007 D63 2.12029 -0.00005 -0.00092 -0.00078 -0.00170 2.11859 D64 -2.13893 -0.00028 0.00002 -0.00275 -0.00274 -2.14167 D65 -2.12061 0.00005 0.00094 0.00089 0.00182 -2.11878 D66 -0.00021 0.00000 0.00001 0.00008 0.00009 -0.00012 D67 2.02376 -0.00023 0.00095 -0.00190 -0.00095 2.02281 D68 2.13861 0.00028 -0.00001 0.00285 0.00285 2.14146 D69 -2.02418 0.00023 -0.00093 0.00205 0.00112 -2.02306 D70 -0.00021 0.00000 0.00001 0.00007 0.00008 -0.00013 D71 1.84972 -0.00005 0.00039 0.00747 0.00787 1.85759 D72 -2.32294 0.00017 0.00052 0.00919 0.00972 -2.31322 D73 -0.24084 0.00007 0.00033 0.00738 0.00773 -0.23311 D74 -1.84939 0.00004 -0.00041 -0.00757 -0.00799 -1.85738 D75 0.24119 -0.00007 -0.00034 -0.00750 -0.00785 0.23333 D76 2.32329 -0.00017 -0.00053 -0.00930 -0.00985 2.31344 D77 0.40313 -0.00028 -0.00047 -0.01313 -0.01360 0.38953 D78 -1.70987 -0.00009 -0.00138 -0.01255 -0.01393 -1.72381 D79 2.45991 -0.00016 0.00082 -0.01141 -0.01059 2.44932 D80 -0.40327 0.00028 0.00048 0.01318 0.01365 -0.38962 D81 1.70973 0.00009 0.00139 0.01259 0.01398 1.72371 D82 -2.46008 0.00016 -0.00081 0.01147 0.01066 -2.44942 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045629 0.001800 NO RMS Displacement 0.005778 0.001200 NO Predicted change in Energy=-3.099947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569488 0.118134 0.018208 2 6 0 -1.672721 -0.507345 -1.353811 3 6 0 -1.672863 2.081519 -1.354486 4 6 0 -1.569568 1.456766 0.017860 5 1 0 -1.501821 -0.490157 0.916265 6 1 0 -1.501966 2.065535 0.915597 7 6 0 -2.979563 0.008717 -2.026243 8 1 0 -3.044400 -0.381627 -3.049786 9 1 0 -3.844034 -0.382728 -1.481945 10 6 0 -2.979637 1.564966 -2.026669 11 1 0 -3.044486 1.954740 -3.050428 12 1 0 -3.844161 1.956628 -1.482610 13 1 0 -1.653757 3.174601 -1.320353 14 1 0 -1.653496 -1.600407 -1.319114 15 6 0 -0.505997 1.563423 -2.231846 16 1 0 -0.604389 1.973719 -3.244324 17 6 0 -0.505943 0.010422 -2.231499 18 1 0 -0.604429 -0.400341 -3.243778 19 8 0 0.785868 1.930049 -1.752615 20 8 0 0.786000 -0.355897 -1.752281 21 6 0 1.401435 0.787196 -1.194051 22 1 0 1.295758 0.787357 -0.099456 23 1 0 2.463428 0.787203 -1.467599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397886 2.588864 0.000000 4 C 1.338633 2.397885 1.511396 0.000000 5 H 1.086785 2.276565 3.434979 2.145281 0.000000 6 H 2.145282 3.434979 2.276564 1.086785 2.555692 7 C 2.485973 1.557665 2.540714 2.874593 3.330308 8 H 3.440598 2.184866 3.289717 3.868497 4.256864 9 H 2.770358 2.178658 3.286753 3.287301 3.353941 10 C 2.874607 2.540716 1.557664 2.485980 3.881795 11 H 3.868497 3.289697 2.184866 3.440603 4.908359 12 H 3.287347 3.286777 2.178657 2.770386 4.150652 13 H 3.337789 3.682146 1.093782 2.179187 4.296044 14 H 2.179191 1.093782 3.682147 3.337792 2.500516 15 C 2.877954 2.533825 1.549116 2.490730 3.888375 16 H 3.875401 3.297128 2.173648 3.441025 4.917984 17 C 2.490765 1.549125 2.533830 2.877990 3.339276 18 H 3.441033 2.173631 3.297059 3.875386 4.256681 19 O 3.459271 3.484910 2.495357 2.984403 4.267767 20 O 2.984571 2.495401 3.485002 3.459458 3.517568 21 C 3.277743 3.339430 3.339508 3.277790 3.809718 22 H 2.944714 3.472971 3.473135 2.944821 3.238855 23 H 4.349677 4.335497 4.335545 4.349708 4.799755 6 7 8 9 10 6 H 0.000000 7 C 3.881780 0.000000 8 H 4.908357 1.097366 0.000000 9 H 4.150601 1.093984 1.759983 0.000000 10 C 3.330317 1.556249 2.200042 2.199413 0.000000 11 H 4.256877 2.200040 2.336367 2.926290 1.097366 12 H 3.353973 2.199415 2.926276 2.339356 1.093984 13 H 2.500508 3.504121 4.191847 4.180671 2.201764 14 H 4.296048 2.201763 2.532837 2.511516 3.504122 15 C 3.339232 2.928807 3.300868 3.936032 2.482135 16 H 4.256645 3.314575 3.396933 4.376542 2.700290 17 C 3.888414 2.482121 2.695748 3.443726 2.928775 18 H 4.917979 2.700181 2.447742 3.687737 3.314423 19 O 3.517371 4.236137 4.658053 5.182490 3.793076 20 O 4.267985 3.793081 4.044273 4.637998 4.236157 21 C 3.809790 4.526777 4.957353 5.382058 4.526806 22 H 3.239032 4.753647 5.376611 5.449573 4.753718 23 H 4.799803 5.526687 5.848559 6.415062 5.526702 11 12 13 14 15 11 H 0.000000 12 H 1.759982 0.000000 13 H 2.532853 2.511504 0.000000 14 H 4.191822 4.180698 4.775008 0.000000 15 C 2.695761 3.443734 2.178088 3.487070 0.000000 16 H 2.447862 3.687825 2.498991 4.193022 1.096875 17 C 3.300790 3.936019 3.487075 2.178094 1.553001 18 H 3.396715 4.376400 4.192954 2.499005 2.211349 19 O 4.044322 4.637971 2.772640 4.313067 1.425831 20 O 4.657988 5.182556 4.313165 2.772649 2.362843 21 C 4.957369 5.382110 3.879414 3.879290 2.306045 22 H 5.376684 5.449686 3.986121 3.985861 2.897532 23 H 5.848556 6.415096 4.761572 4.761491 3.162922 16 17 18 19 20 16 H 0.000000 17 C 2.211344 0.000000 18 H 2.374061 1.096874 0.000000 19 O 2.039588 2.362854 3.096322 0.000000 20 O 3.096205 1.425818 2.039566 2.285946 0.000000 21 C 3.103996 2.306029 3.104048 1.413163 1.413167 22 H 3.861115 2.897476 3.861100 2.073322 2.073334 23 H 3.738459 3.162926 3.738558 2.049765 2.049752 21 22 23 21 C 0.000000 22 H 1.099684 0.000000 23 H 1.096658 1.798685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636758 0.669157 1.480538 2 6 0 0.730934 1.294423 0.107771 3 6 0 0.731010 -1.294440 0.107491 4 6 0 0.636804 -0.669476 1.480394 5 1 0 0.575043 1.277587 2.378929 6 1 0 0.575122 -1.278105 2.378652 7 6 0 2.033290 0.778226 -0.573206 8 1 0 2.091370 1.168412 -1.597215 9 1 0 2.901350 1.169733 -0.034694 10 6 0 2.033325 -0.778022 -0.573394 11 1 0 2.091395 -1.167955 -1.597500 12 1 0 2.901416 -1.169623 -0.035001 13 1 0 0.712104 -2.387516 0.141917 14 1 0 0.711966 2.387491 0.142427 15 6 0 -0.441618 -0.776449 -0.762217 16 1 0 -0.349930 -1.186903 -1.775260 17 6 0 -0.441632 0.776552 -0.762106 18 1 0 -0.349830 1.187158 -1.775076 19 8 0 -1.730296 -1.142970 -0.274400 20 8 0 -1.730371 1.142976 -0.274415 21 6 0 -2.342129 -0.000016 0.288046 22 1 0 -2.229220 -0.000013 1.381918 23 1 0 -3.405907 -0.000038 0.021523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400990 1.1612079 1.0588930 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8122588556 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000671 0.000006 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700883 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130793 -0.000140339 -0.000072991 2 6 -0.000092957 -0.000003119 0.000339869 3 6 -0.000094703 0.000002736 0.000341658 4 6 0.000129937 0.000140605 -0.000073050 5 1 -0.000002669 0.000024105 -0.000076898 6 1 -0.000002954 -0.000024349 -0.000076747 7 6 0.000250773 0.000136601 -0.000056906 8 1 -0.000038541 -0.000046949 -0.000024240 9 1 -0.000019094 -0.000070785 0.000044294 10 6 0.000251521 -0.000136879 -0.000057137 11 1 -0.000038345 0.000047247 -0.000024370 12 1 -0.000019155 0.000070630 0.000044152 13 1 -0.000004734 0.000090640 -0.000029307 14 1 -0.000004709 -0.000090581 -0.000028969 15 6 0.000250658 0.000266403 -0.000243579 16 1 0.000014426 0.000034578 -0.000067374 17 6 0.000244680 -0.000265109 -0.000244377 18 1 0.000015287 -0.000033722 -0.000067834 19 8 -0.000525454 0.000195376 0.000158078 20 8 -0.000522547 -0.000194899 0.000164055 21 6 0.000248314 -0.000002309 0.000265392 22 1 -0.000110232 -0.000000303 0.000056838 23 1 -0.000060293 0.000000422 -0.000270557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525454 RMS 0.000163957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385717 RMS 0.000088100 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-05 DEPred=-3.10D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2615D-01 Trust test= 9.92D-01 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06854 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08224 Eigenvalues --- 0.08376 0.08838 0.09671 0.10131 0.10207 Eigenvalues --- 0.11744 0.12147 0.12401 0.15079 0.16000 Eigenvalues --- 0.16866 0.18519 0.21754 0.23584 0.24231 Eigenvalues --- 0.25352 0.25540 0.27285 0.28068 0.28768 Eigenvalues --- 0.29825 0.32498 0.32905 0.33020 0.33090 Eigenvalues --- 0.33193 0.33194 0.33348 0.33380 0.33764 Eigenvalues --- 0.33931 0.34907 0.35910 0.36215 0.36247 Eigenvalues --- 0.37216 0.39078 0.51354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99950971D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98635 0.03320 -0.01954 Iteration 1 RMS(Cart)= 0.00127023 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.92740 -0.00010 -0.00006 0.00026 0.00020 2.92760 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R17 2.07279 0.00007 0.00000 0.00036 0.00036 2.07316 R18 2.93475 0.00025 0.00001 0.00177 0.00178 2.93653 R19 2.69443 -0.00039 -0.00026 -0.00113 -0.00139 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69441 -0.00038 -0.00026 -0.00111 -0.00138 2.69303 R22 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67065 R23 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R25 2.07238 0.00001 0.00006 0.00024 0.00031 2.07269 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 2.16510 0.00001 -0.00021 -0.00022 -0.00043 2.16467 A4 1.88818 0.00005 0.00005 0.00071 0.00076 1.88894 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.90134 -0.00006 -0.00003 -0.00084 -0.00087 1.90047 A7 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A8 1.85104 -0.00005 -0.00014 -0.00005 -0.00019 1.85085 A9 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A10 1.88819 0.00005 0.00005 0.00070 0.00076 1.88894 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A13 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A14 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A15 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00022 -0.00044 2.16467 A18 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A19 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91190 A20 1.90671 -0.00006 -0.00009 -0.00030 -0.00040 1.90632 A21 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A22 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A23 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A24 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93677 A25 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A26 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91189 A27 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A28 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A29 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A30 1.86513 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A31 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A32 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A33 1.98900 -0.00024 -0.00004 -0.00204 -0.00208 1.98692 A34 1.95440 -0.00002 -0.00013 0.00062 0.00049 1.95489 A35 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A36 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A37 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A38 1.90719 0.00010 -0.00013 0.00094 0.00080 1.90799 A39 1.98906 -0.00024 -0.00004 -0.00206 -0.00210 1.98695 A40 1.95441 -0.00002 -0.00013 0.00061 0.00049 1.95490 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A43 1.89607 -0.00012 -0.00002 0.00093 0.00090 1.89698 A44 1.89606 -0.00012 -0.00002 0.00094 0.00091 1.89697 A45 1.88423 0.00009 0.00009 0.00054 0.00062 1.88485 A46 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A47 1.89994 -0.00009 0.00015 -0.00087 -0.00073 1.89921 A48 1.92993 -0.00005 0.00010 -0.00013 -0.00004 1.92989 A49 1.89991 -0.00009 0.00015 -0.00086 -0.00072 1.89919 A50 1.91914 0.00019 -0.00056 0.00142 0.00086 1.92001 D1 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D2 3.12523 0.00002 0.00001 0.00027 0.00028 3.12551 D3 0.99547 0.00003 -0.00006 0.00081 0.00075 0.99621 D4 2.13232 0.00006 0.00009 0.00091 0.00100 2.13333 D5 -0.01630 -0.00002 0.00001 0.00025 0.00026 -0.01604 D6 -2.14606 0.00000 -0.00007 0.00079 0.00073 -2.14534 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -3.14152 -0.00004 0.00000 -0.00002 -0.00002 -3.14154 D9 3.14152 0.00004 0.00000 0.00001 0.00002 3.14154 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 3.07878 -0.00003 -0.00013 -0.00030 -0.00043 3.07835 D12 -1.16694 -0.00008 -0.00011 -0.00066 -0.00077 -1.16771 D13 0.95596 -0.00009 -0.00009 -0.00085 -0.00094 0.95503 D14 -1.04015 0.00004 -0.00002 0.00052 0.00050 -1.03966 D15 0.99731 0.00000 0.00001 0.00016 0.00016 0.99748 D16 3.12022 -0.00002 0.00003 -0.00003 0.00000 3.12021 D17 1.04118 0.00004 -0.00005 0.00036 0.00030 1.04149 D18 3.07865 0.00000 -0.00003 0.00000 -0.00003 3.07862 D19 -1.08163 -0.00002 -0.00001 -0.00019 -0.00020 -1.08183 D20 -0.94501 -0.00001 0.00005 -0.00050 -0.00045 -0.94546 D21 -3.09190 -0.00004 0.00026 -0.00173 -0.00147 -3.09337 D22 1.09942 -0.00005 0.00002 -0.00187 -0.00185 1.09757 D23 1.08372 -0.00001 0.00002 -0.00012 -0.00010 1.08363 D24 -1.06317 -0.00004 0.00024 -0.00135 -0.00111 -1.06428 D25 3.12815 -0.00005 -0.00001 -0.00149 -0.00150 3.12666 D26 -3.10362 0.00000 -0.00003 -0.00022 -0.00026 -3.10388 D27 1.03267 -0.00003 0.00018 -0.00145 -0.00127 1.03140 D28 -1.05919 -0.00004 -0.00007 -0.00159 -0.00166 -1.06085 D29 1.00934 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D30 -2.13234 -0.00006 -0.00009 -0.00091 -0.00100 -2.13334 D31 -3.12522 -0.00001 -0.00001 -0.00027 -0.00028 -3.12550 D32 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D33 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99621 D34 2.14604 0.00000 0.00006 -0.00078 -0.00072 2.14532 D35 -0.95593 0.00009 0.00009 0.00085 0.00094 -0.95499 D36 -3.07874 0.00003 0.00014 0.00030 0.00044 -3.07830 D37 1.16698 0.00008 0.00011 0.00066 0.00077 1.16775 D38 -3.12018 0.00002 -0.00003 0.00003 0.00000 -3.12018 D39 1.04019 -0.00004 0.00002 -0.00052 -0.00050 1.03970 D40 -0.99727 0.00000 -0.00001 -0.00016 -0.00016 -0.99744 D41 1.08165 0.00002 0.00001 0.00020 0.00021 1.08186 D42 -1.04116 -0.00004 0.00005 -0.00035 -0.00029 -1.04146 D43 -3.07863 0.00000 0.00003 0.00001 0.00004 -3.07859 D44 3.09203 0.00004 -0.00027 0.00168 0.00141 3.09345 D45 0.94512 0.00001 -0.00005 0.00047 0.00041 0.94553 D46 -1.09929 0.00005 -0.00002 0.00182 0.00180 -1.09749 D47 1.06330 0.00004 -0.00024 0.00130 0.00106 1.06435 D48 -1.08362 0.00001 -0.00003 0.00008 0.00006 -1.08356 D49 -3.12803 0.00005 0.00001 0.00144 0.00145 -3.12658 D50 -1.03256 0.00003 -0.00018 0.00141 0.00123 -1.03134 D51 3.10370 0.00000 0.00003 0.00019 0.00023 3.10393 D52 1.05930 0.00004 0.00007 0.00155 0.00162 1.06092 D53 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D54 2.10918 0.00004 -0.00009 0.00056 0.00048 2.10966 D55 -2.10466 0.00005 0.00007 0.00030 0.00037 -2.10429 D56 -2.10923 -0.00004 0.00009 -0.00057 -0.00048 -2.10972 D57 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 D58 2.06932 0.00001 0.00015 -0.00027 -0.00012 2.06920 D59 2.10460 -0.00005 -0.00007 -0.00031 -0.00037 2.10423 D60 -2.06937 -0.00001 -0.00015 0.00026 0.00010 -2.06927 D61 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D62 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D63 2.11859 0.00011 -0.00022 0.00146 0.00124 2.11983 D64 -2.14167 0.00023 0.00004 0.00257 0.00261 -2.13905 D65 -2.11878 -0.00011 0.00022 -0.00139 -0.00117 -2.11995 D66 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D67 2.02281 0.00013 0.00026 0.00116 0.00142 2.02423 D68 2.14146 -0.00023 -0.00004 -0.00250 -0.00254 2.13892 D69 -2.02306 -0.00013 -0.00026 -0.00106 -0.00132 -2.02439 D70 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D71 1.85759 -0.00004 0.00000 0.00188 0.00188 1.85947 D72 -2.31322 -0.00002 0.00000 0.00222 0.00223 -2.31099 D73 -0.23311 0.00004 -0.00002 0.00327 0.00326 -0.22986 D74 -1.85738 0.00004 0.00000 -0.00196 -0.00196 -1.85934 D75 0.23333 -0.00004 0.00002 -0.00335 -0.00334 0.22999 D76 2.31344 0.00001 -0.00001 -0.00230 -0.00231 2.31113 D77 0.38953 -0.00005 0.00006 -0.00557 -0.00551 0.38402 D78 -1.72381 -0.00001 -0.00017 -0.00566 -0.00583 -1.72964 D79 2.44932 -0.00016 0.00036 -0.00677 -0.00641 2.44290 D80 -0.38962 0.00005 -0.00006 0.00560 0.00554 -0.38408 D81 1.72371 0.00001 0.00017 0.00569 0.00587 1.72958 D82 -2.44942 0.00016 -0.00036 0.00681 0.00645 -2.44297 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005909 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-5.065160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568579 0.118053 0.017534 2 6 0 -1.673176 -0.507586 -1.353931 3 6 0 -1.673304 2.081751 -1.354594 4 6 0 -1.568652 1.456824 0.017192 5 1 0 -1.500007 -0.489775 0.915668 6 1 0 -1.500141 2.065118 0.915015 7 6 0 -2.979578 0.008783 -2.026630 8 1 0 -3.044605 -0.381787 -3.050144 9 1 0 -3.844132 -0.382649 -1.482194 10 6 0 -2.979644 1.564910 -2.027049 11 1 0 -3.044671 1.954923 -3.050775 12 1 0 -3.844250 1.956562 -1.482852 13 1 0 -1.654448 3.175013 -1.320568 14 1 0 -1.654210 -1.600828 -1.319350 15 6 0 -0.506210 1.563888 -2.231973 16 1 0 -0.603312 1.974745 -3.244555 17 6 0 -0.506155 0.009945 -2.231611 18 1 0 -0.603301 -0.401396 -3.243992 19 8 0 0.783707 1.930372 -1.749583 20 8 0 0.783824 -0.356221 -1.749161 21 6 0 1.400623 0.787210 -1.192936 22 1 0 1.298309 0.787413 -0.097750 23 1 0 2.461682 0.787204 -1.470726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511052 0.000000 3 C 2.397876 2.589337 0.000000 4 C 1.338771 2.397876 1.511053 0.000000 5 H 1.086647 2.276266 3.434657 2.145045 0.000000 6 H 2.145045 3.434656 2.276266 1.086647 2.554893 7 C 2.486255 1.557514 2.540705 2.874847 3.330888 8 H 3.440805 2.184898 3.290042 3.868782 4.257359 9 H 2.770926 2.178328 3.286646 3.287800 3.355018 10 C 2.874860 2.540706 1.557512 2.486262 3.882092 11 H 3.868780 3.290020 2.184894 3.440807 4.908687 12 H 3.287850 3.286672 2.178331 2.770959 4.151258 13 H 3.338097 3.682797 1.093954 2.179251 4.295960 14 H 2.179253 1.093954 3.682798 3.338099 2.500705 15 C 2.877385 2.534515 1.549221 2.489777 3.887519 16 H 3.875599 3.298641 2.174463 3.440802 4.917863 17 C 2.489796 1.549225 2.534517 2.877408 3.338088 18 H 3.440805 2.174451 3.298599 3.875591 4.256133 19 O 3.455495 3.483741 2.493158 2.979821 4.263334 20 O 2.979924 2.493184 3.483801 3.455616 3.512127 21 C 3.275541 3.339260 3.339311 3.275575 3.806646 22 H 2.946248 3.476310 3.476413 2.946318 3.238641 23 H 4.348067 4.334417 4.334450 4.348090 4.797972 6 7 8 9 10 6 H 0.000000 7 C 3.882077 0.000000 8 H 4.908686 1.097430 0.000000 9 H 4.151201 1.094113 1.760032 0.000000 10 C 3.330897 1.556127 2.200130 2.199361 0.000000 11 H 4.257371 2.200129 2.336710 2.926401 1.097431 12 H 3.355056 2.199363 2.926382 2.339211 1.094113 13 H 2.500701 3.504212 4.192231 4.180646 2.201748 14 H 4.295962 2.201748 2.532766 2.511223 3.504214 15 C 3.338063 2.928833 3.301288 3.936102 2.481909 16 H 4.256112 3.315869 3.398669 4.377915 2.701341 17 C 3.887544 2.481902 2.695770 3.443523 2.928807 18 H 4.917860 2.701279 2.449067 3.688804 3.315768 19 O 3.512007 4.234569 4.657629 5.180585 3.791222 20 O 4.263474 3.791229 4.043523 4.635726 4.234579 21 C 3.806697 4.526274 4.957401 5.381422 4.526290 22 H 3.238756 4.756802 5.380015 5.452562 4.756845 23 H 4.798007 5.524698 5.846392 6.413423 5.524704 11 12 13 14 15 11 H 0.000000 12 H 1.760031 0.000000 13 H 2.532777 2.511213 0.000000 14 H 4.192205 4.180674 4.775842 0.000000 15 C 2.695762 3.443528 2.178264 3.488010 0.000000 16 H 2.449118 3.688849 2.499451 4.194702 1.097066 17 C 3.301217 3.936094 3.488013 2.178266 1.553943 18 H 3.398509 4.377823 4.194660 2.499459 2.212679 19 O 4.043536 4.635711 2.770881 4.312530 1.425095 20 O 4.657571 5.180633 4.312595 2.770884 2.363073 21 C 4.957395 5.381462 3.879607 3.879525 2.306261 22 H 5.380048 5.452644 3.989322 3.989157 2.900708 23 H 5.846371 6.413449 4.760957 4.760902 3.160873 16 17 18 19 20 16 H 0.000000 17 C 2.212676 0.000000 18 H 2.376141 1.097065 0.000000 19 O 2.039787 2.363078 3.097449 0.000000 20 O 3.097378 1.425091 2.039774 2.286593 0.000000 21 C 3.104051 2.306250 3.104082 1.413245 1.413245 22 H 3.863716 2.900675 3.863706 2.073577 2.073584 23 H 3.735092 3.160876 3.735152 2.049438 2.049428 21 22 23 21 C 0.000000 22 H 1.099955 0.000000 23 H 1.096820 1.799584 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633709 0.669292 1.480158 2 6 0 0.730875 1.294663 0.108025 3 6 0 0.730924 -1.294673 0.107860 4 6 0 0.633742 -0.669480 1.480073 5 1 0 0.570034 1.277294 2.378535 6 1 0 0.570090 -1.277599 2.378372 7 6 0 2.033589 0.778126 -0.571660 8 1 0 2.093068 1.168498 -1.595586 9 1 0 2.901099 1.169636 -0.032002 10 6 0 2.033608 -0.778001 -0.571779 11 1 0 2.093063 -1.168213 -1.595769 12 1 0 2.901145 -1.169575 -0.032211 13 1 0 0.712221 -2.387928 0.142198 14 1 0 0.712129 2.387913 0.142498 15 6 0 -0.440903 -0.776943 -0.763268 16 1 0 -0.349314 -1.187998 -1.776283 17 6 0 -0.440910 0.777000 -0.763205 18 1 0 -0.349253 1.188143 -1.776177 19 8 0 -1.728192 -1.143296 -0.273809 20 8 0 -1.728240 1.143297 -0.273826 21 6 0 -2.342042 -0.000008 0.285960 22 1 0 -2.233782 -0.000004 1.380575 23 1 0 -3.404595 -0.000024 0.013937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400905 1.1622043 1.0594427 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024893453 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000436 0.000003 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707230 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024116 0.000097760 0.000005191 2 6 -0.000077357 -0.000026675 -0.000001903 3 6 -0.000078076 0.000026390 -0.000001155 4 6 0.000024043 -0.000097751 0.000005235 5 1 0.000012010 -0.000045123 -0.000012130 6 1 0.000011837 0.000045165 -0.000012033 7 6 0.000060110 0.000033636 0.000041126 8 1 -0.000010266 -0.000025670 0.000014092 9 1 0.000006604 -0.000023281 -0.000016632 10 6 0.000060264 -0.000033890 0.000040686 11 1 -0.000010371 0.000025748 0.000014064 12 1 0.000006697 0.000023258 -0.000016512 13 1 0.000004725 -0.000022688 -0.000017181 14 1 0.000004641 0.000022753 -0.000017051 15 6 -0.000024968 -0.000054270 -0.000168837 16 1 0.000002144 -0.000042505 0.000022513 17 6 -0.000026978 0.000054541 -0.000169495 18 1 0.000002539 0.000043118 0.000021993 19 8 -0.000126912 0.000133180 0.000146439 20 8 -0.000126829 -0.000133163 0.000149411 21 6 0.000418609 -0.000000604 0.000187279 22 1 -0.000074089 -0.000000290 -0.000135875 23 1 -0.000082493 0.000000360 -0.000079225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418609 RMS 0.000083804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134993 RMS 0.000032829 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.35D-06 DEPred=-5.07D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5249D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00721 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08780 0.09217 0.10140 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15304 0.16000 Eigenvalues --- 0.16852 0.18523 0.21840 0.23897 0.24228 Eigenvalues --- 0.25540 0.25943 0.27250 0.28069 0.28844 Eigenvalues --- 0.30000 0.32701 0.32905 0.33020 0.33086 Eigenvalues --- 0.33194 0.33200 0.33362 0.33380 0.33873 Eigenvalues --- 0.34499 0.35558 0.35922 0.36215 0.37131 Eigenvalues --- 0.39089 0.39465 0.52172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.46755797D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39790 -0.35768 -0.06387 0.02365 Iteration 1 RMS(Cart)= 0.00122549 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R7 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R8 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R14 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R15 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R16 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R17 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93653 -0.00006 0.00077 -0.00057 0.00020 2.93672 R19 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69303 0.00006 -0.00030 0.00004 -0.00027 2.69277 R22 2.67065 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.88894 0.00001 0.00023 0.00015 0.00038 1.88931 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A7 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A8 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A9 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A10 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A13 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A14 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A15 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A18 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A21 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A25 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A27 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90624 A28 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A29 1.93678 0.00002 -0.00013 0.00028 0.00016 1.93693 A30 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A31 1.90801 0.00003 0.00047 0.00003 0.00050 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A34 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A35 1.87154 0.00003 0.00003 0.00059 0.00062 1.87216 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A38 1.90799 0.00003 0.00047 0.00003 0.00051 1.90850 A39 1.98695 -0.00007 -0.00071 -0.00048 -0.00119 1.98576 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83095 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.89698 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A47 1.89921 0.00002 -0.00042 0.00048 0.00007 1.89927 A48 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A49 1.89919 0.00002 -0.00041 0.00049 0.00008 1.89927 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D2 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D3 0.99621 0.00002 0.00039 0.00018 0.00057 0.99678 D4 2.13333 0.00000 0.00032 0.00063 0.00096 2.13428 D5 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01543 D6 -2.14534 0.00002 0.00042 0.00075 0.00117 -2.14417 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D9 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07835 0.00000 -0.00004 0.00001 -0.00003 3.07831 D12 -1.16771 -0.00002 -0.00015 -0.00033 -0.00048 -1.16818 D13 0.95503 -0.00001 -0.00027 -0.00003 -0.00030 0.95473 D14 -1.03966 0.00002 0.00018 0.00027 0.00045 -1.03921 D15 0.99748 -0.00001 0.00007 -0.00006 0.00000 0.99748 D16 3.12021 0.00001 -0.00005 0.00023 0.00018 3.12039 D17 1.04149 0.00002 0.00014 0.00022 0.00036 1.04185 D18 3.07862 0.00000 0.00003 -0.00012 -0.00009 3.07853 D19 -1.08183 0.00001 -0.00008 0.00017 0.00009 -1.08174 D20 -0.94546 -0.00002 -0.00024 -0.00024 -0.00049 -0.94595 D21 -3.09337 -0.00001 -0.00085 0.00017 -0.00067 -3.09404 D22 1.09757 -0.00002 -0.00076 -0.00029 -0.00104 1.09653 D23 1.08363 -0.00001 -0.00007 -0.00014 -0.00020 1.08342 D24 -1.06428 0.00000 -0.00067 0.00028 -0.00039 -1.06467 D25 3.12666 -0.00001 -0.00058 -0.00018 -0.00076 3.12590 D26 -3.10388 -0.00001 -0.00006 -0.00013 -0.00019 -3.10407 D27 1.03140 0.00000 -0.00066 0.00029 -0.00038 1.03102 D28 -1.06085 0.00000 -0.00057 -0.00017 -0.00074 -1.06159 D29 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D30 -2.13334 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D31 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D32 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D33 -0.99621 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D34 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D35 -0.95499 0.00001 0.00026 0.00003 0.00029 -0.95470 D36 -3.07830 0.00000 0.00004 -0.00002 0.00002 -3.07828 D37 1.16775 0.00002 0.00015 0.00032 0.00047 1.16822 D38 -3.12018 -0.00001 0.00005 -0.00024 -0.00019 -3.12037 D39 1.03970 -0.00002 -0.00018 -0.00028 -0.00046 1.03924 D40 -0.99744 0.00001 -0.00007 0.00005 -0.00001 -0.99745 D41 1.08186 -0.00001 0.00008 -0.00018 -0.00009 1.08176 D42 -1.04146 -0.00002 -0.00014 -0.00022 -0.00036 -1.04182 D43 -3.07859 0.00000 -0.00003 0.00011 0.00008 -3.07851 D44 3.09345 0.00001 0.00083 -0.00020 0.00063 3.09407 D45 0.94553 0.00002 0.00023 0.00022 0.00045 0.94598 D46 -1.09749 0.00002 0.00074 0.00026 0.00100 -1.09649 D47 1.06435 0.00000 0.00065 -0.00031 0.00035 1.06470 D48 -1.08356 0.00001 0.00005 0.00011 0.00017 -1.08339 D49 -3.12658 0.00001 0.00056 0.00015 0.00071 -3.12586 D50 -1.03134 0.00000 0.00065 -0.00031 0.00034 -1.03100 D51 3.10393 0.00001 0.00005 0.00011 0.00016 3.10409 D52 1.06092 0.00000 0.00056 0.00015 0.00071 1.06162 D53 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D54 2.10966 0.00000 0.00029 -0.00021 0.00007 2.10973 D55 -2.10429 0.00000 0.00004 -0.00007 -0.00003 -2.10432 D56 -2.10972 0.00000 -0.00029 0.00023 -0.00006 -2.10978 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D58 2.06920 0.00000 -0.00025 0.00015 -0.00009 2.06911 D59 2.10423 0.00000 -0.00004 0.00008 0.00004 2.10427 D60 -2.06927 0.00000 0.00024 -0.00014 0.00011 -2.06916 D61 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D62 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D63 2.11983 0.00002 0.00072 -0.00015 0.00057 2.12040 D64 -2.13905 0.00006 0.00092 0.00045 0.00138 -2.13768 D65 -2.11995 -0.00002 -0.00069 0.00019 -0.00050 -2.12045 D66 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00003 D67 2.02423 0.00004 0.00023 0.00063 0.00085 2.02508 D68 2.13892 -0.00006 -0.00089 -0.00041 -0.00130 2.13762 D69 -2.02439 -0.00004 -0.00018 -0.00057 -0.00076 -2.02515 D70 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00004 D71 1.85947 0.00002 0.00094 0.00203 0.00297 1.86244 D72 -2.31099 0.00003 0.00111 0.00218 0.00329 -2.30770 D73 -0.22986 0.00003 0.00150 0.00209 0.00360 -0.22626 D74 -1.85934 -0.00002 -0.00097 -0.00207 -0.00304 -1.86238 D75 0.22999 -0.00003 -0.00153 -0.00214 -0.00367 0.22632 D76 2.31113 -0.00003 -0.00115 -0.00222 -0.00337 2.30776 D77 0.38402 -0.00007 -0.00259 -0.00363 -0.00622 0.37780 D78 -1.72964 0.00003 -0.00244 -0.00258 -0.00502 -1.73466 D79 2.44290 -0.00007 -0.00324 -0.00273 -0.00598 2.43693 D80 -0.38408 0.00007 0.00260 0.00365 0.00625 -0.37783 D81 1.72958 -0.00003 0.00246 0.00260 0.00506 1.73463 D82 -2.44297 0.00007 0.00326 0.00276 0.00601 -2.43696 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008365 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.533602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568934 0.118029 0.017326 2 6 0 -1.673915 -0.507565 -1.354015 3 6 0 -1.674030 2.081722 -1.354667 4 6 0 -1.568997 1.456828 0.016989 5 1 0 -1.499571 -0.489941 0.915273 6 1 0 -1.499689 2.065256 0.914630 7 6 0 -2.979954 0.008839 -2.026950 8 1 0 -3.044783 -0.381972 -3.050402 9 1 0 -3.844649 -0.382770 -1.482779 10 6 0 -2.980015 1.564863 -2.027356 11 1 0 -3.044848 1.955133 -3.051016 12 1 0 -3.844755 1.956690 -1.483414 13 1 0 -1.655183 3.175023 -1.320849 14 1 0 -1.654970 -1.600847 -1.319647 15 6 0 -0.506329 1.563933 -2.231469 16 1 0 -0.602334 1.974712 -3.244204 17 6 0 -0.506272 0.009886 -2.231093 18 1 0 -0.602275 -0.401393 -3.243624 19 8 0 0.782478 1.930645 -1.746718 20 8 0 0.782580 -0.356494 -1.746211 21 6 0 1.401786 0.787224 -1.192676 22 1 0 1.302735 0.787466 -0.097318 23 1 0 2.461692 0.787205 -1.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510948 0.000000 3 C 2.397812 2.589287 0.000000 4 C 1.338798 2.397811 1.510949 0.000000 5 H 1.086622 2.276044 3.434606 2.145144 0.000000 6 H 2.145144 3.434605 2.276044 1.086622 2.555197 7 C 2.486356 1.557323 2.540521 2.874919 3.331215 8 H 3.440798 2.184671 3.290026 3.868852 4.257455 9 H 2.771280 2.178128 3.286597 3.288163 3.355821 10 C 2.874927 2.540521 1.557322 2.486361 3.882397 11 H 3.868849 3.290008 2.184666 3.440799 4.908943 12 H 3.288199 3.286616 2.178131 2.771308 4.152059 13 H 3.338168 3.682785 1.093986 2.179320 4.296093 14 H 2.179320 1.093986 3.682785 3.338168 2.500626 15 C 2.876951 2.534618 1.549326 2.489237 3.886761 16 H 3.875457 3.298909 2.174933 3.440643 4.917397 17 C 2.489244 1.549326 2.534618 2.876960 3.337078 18 H 3.440644 2.174928 3.298891 3.875453 4.255515 19 O 3.453486 3.483238 2.492179 2.977348 4.260655 20 O 2.977391 2.492189 3.483265 3.453538 3.508492 21 C 3.276753 3.341025 3.341049 3.276769 3.806898 22 H 2.950894 3.480925 3.480970 2.950925 3.241918 23 H 4.349726 4.335234 4.335250 4.349737 4.799484 6 7 8 9 10 6 H 0.000000 7 C 3.882387 0.000000 8 H 4.908943 1.097448 0.000000 9 H 4.152016 1.094156 1.759895 0.000000 10 C 3.331223 1.556024 2.200224 2.199416 0.000000 11 H 4.257463 2.200223 2.337105 2.926574 1.097448 12 H 3.355851 2.199416 2.926558 2.339459 1.094156 13 H 2.500625 3.504043 4.192202 4.180655 2.201579 14 H 4.296094 2.201580 2.532342 2.510980 3.504044 15 C 3.337069 2.928987 3.301658 3.936314 2.482093 16 H 4.255507 3.316541 3.399570 4.378692 2.702233 17 C 3.886772 2.482092 2.696083 3.443678 2.928971 18 H 4.917397 2.702212 2.450216 3.689704 3.316492 19 O 3.508444 4.234119 4.657866 5.179947 3.790634 20 O 4.260716 3.790640 4.043547 4.634796 4.234121 21 C 3.806923 4.527864 4.958845 5.383134 4.527869 22 H 3.241970 4.761425 5.384163 5.457520 4.761444 23 H 4.799502 5.524695 5.845582 6.413956 5.524696 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 H 2.532347 2.510974 0.000000 14 H 4.192183 4.180676 4.775871 0.000000 15 C 2.696067 3.443680 2.178235 3.488069 0.000000 16 H 2.450221 3.689715 2.499707 4.194828 1.097082 17 C 3.301611 3.936310 3.488070 2.178234 1.554047 18 H 3.399482 4.378650 4.194810 2.499710 2.212729 19 O 4.043540 4.634791 2.769843 4.312190 1.424950 20 O 4.657826 5.179972 4.312220 2.769841 2.363218 21 C 4.958831 5.383157 3.881117 3.881078 2.307221 22 H 5.384167 5.457564 3.993336 3.993263 2.903483 23 H 5.845559 6.413972 4.761725 4.761698 3.159910 16 17 18 19 20 16 H 0.000000 17 C 2.212728 0.000000 18 H 2.376105 1.097081 0.000000 19 O 2.040125 2.363220 3.097849 0.000000 20 O 3.097820 1.424950 2.040119 2.287140 0.000000 21 C 3.104093 2.307217 3.104104 1.413477 1.413475 22 H 3.865453 2.903469 3.865449 2.073173 2.073175 23 H 3.732196 3.159912 3.732221 2.049674 2.049668 21 22 23 21 C 0.000000 22 H 1.099827 0.000000 23 H 1.096805 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632561 0.669363 1.479926 2 6 0 0.731200 1.294642 0.107970 3 6 0 0.731222 -1.294646 0.107907 4 6 0 0.632577 -0.669435 1.479894 5 1 0 0.567386 1.277540 2.378047 6 1 0 0.567413 -1.277657 2.377985 7 6 0 2.034085 0.778037 -0.570900 8 1 0 2.094179 1.168613 -1.594731 9 1 0 2.901309 1.169739 -0.030836 10 6 0 2.034090 -0.777986 -0.570952 11 1 0 2.094160 -1.168492 -1.594812 12 1 0 2.901331 -1.169720 -0.030938 13 1 0 0.712495 -2.387938 0.142061 14 1 0 0.712453 2.387932 0.142177 15 6 0 -0.440516 -0.777014 -0.763585 16 1 0 -0.349225 -1.188027 -1.776661 17 6 0 -0.440518 0.777033 -0.763563 18 1 0 -0.349199 1.188078 -1.776623 19 8 0 -1.727073 -1.143570 -0.272777 20 8 0 -1.727093 1.143569 -0.272790 21 6 0 -2.343764 -0.000001 0.283872 22 1 0 -2.239632 0.000002 1.378759 23 1 0 -3.404967 -0.000009 0.006691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404771 1.1623277 1.0593465 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088710526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000236 0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709198 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014690 0.000122736 0.000037001 2 6 -0.000011220 -0.000041227 -0.000101900 3 6 -0.000010923 0.000041060 -0.000101744 4 6 0.000014506 -0.000122596 0.000036994 5 1 0.000004127 -0.000033947 0.000013971 6 1 0.000004084 0.000033953 0.000013910 7 6 -0.000019221 -0.000026797 0.000028444 8 1 -0.000003002 0.000002593 0.000007332 9 1 0.000014846 0.000007383 -0.000019322 10 6 -0.000019356 0.000026728 0.000028140 11 1 -0.000003179 -0.000002664 0.000007389 12 1 0.000014988 -0.000007382 -0.000019128 13 1 0.000003129 -0.000043442 0.000003994 14 1 0.000003060 0.000043379 0.000004006 15 6 -0.000046497 -0.000168210 -0.000033078 16 1 -0.000001582 -0.000024790 0.000026327 17 6 -0.000045989 0.000168211 -0.000033607 18 1 -0.000001548 0.000025015 0.000026055 19 8 0.000066766 0.000093292 0.000070941 20 8 0.000065746 -0.000093800 0.000071615 21 6 -0.000025506 0.000000480 -0.000002403 22 1 0.000026944 -0.000000148 -0.000056859 23 1 -0.000044862 0.000000174 -0.000008076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168211 RMS 0.000050823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111467 RMS 0.000021417 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.97D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1860D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06881 Eigenvalues --- 0.07490 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08792 0.09271 0.10145 0.10580 Eigenvalues --- 0.11747 0.12150 0.12698 0.15076 0.16000 Eigenvalues --- 0.16846 0.18526 0.21792 0.24093 0.24227 Eigenvalues --- 0.25540 0.25927 0.27389 0.28069 0.28678 Eigenvalues --- 0.30310 0.32829 0.32905 0.33020 0.33155 Eigenvalues --- 0.33194 0.33212 0.33380 0.33385 0.33900 Eigenvalues --- 0.34229 0.35738 0.35935 0.36215 0.37034 Eigenvalues --- 0.39102 0.39568 0.52342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.58351647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34965 -0.40328 0.04064 0.01301 -0.00003 Iteration 1 RMS(Cart)= 0.00072260 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00004 2.69280 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A10 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.89984 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A13 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A19 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90631 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A23 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A26 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A27 1.90624 0.00001 -0.00003 0.00012 0.00008 1.90632 A28 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90862 A39 1.98576 -0.00002 -0.00035 -0.00009 -0.00044 1.98532 A40 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83095 0.00003 0.00008 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A49 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D2 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D3 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D4 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D5 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D6 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D9 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07831 0.00000 0.00003 -0.00006 -0.00003 3.07828 D12 -1.16818 0.00000 -0.00014 0.00005 -0.00009 -1.16827 D13 0.95473 0.00001 -0.00005 0.00004 -0.00002 0.95471 D14 -1.03921 0.00000 0.00015 -0.00012 0.00003 -1.03917 D15 0.99748 0.00000 -0.00001 -0.00001 -0.00003 0.99745 D16 3.12039 0.00001 0.00007 -0.00002 0.00005 3.12044 D17 1.04185 0.00001 0.00013 0.00000 0.00013 1.04198 D18 3.07853 0.00001 -0.00004 0.00011 0.00007 3.07861 D19 -1.08174 0.00002 0.00005 0.00010 0.00015 -1.08159 D20 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D21 -3.09404 -0.00001 -0.00019 -0.00006 -0.00025 -3.09429 D22 1.09653 0.00000 -0.00027 0.00005 -0.00022 1.09631 D23 1.08342 0.00000 -0.00007 -0.00006 -0.00013 1.08330 D24 -1.06467 0.00001 -0.00011 0.00003 -0.00007 -1.06475 D25 3.12590 0.00002 -0.00019 0.00014 -0.00004 3.12585 D26 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D27 1.03102 0.00001 -0.00009 0.00016 0.00006 1.03109 D28 -1.06159 0.00002 -0.00017 0.00027 0.00009 -1.06150 D29 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D30 -2.13429 0.00001 -0.00026 0.00002 -0.00025 -2.13454 D31 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D32 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D33 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D34 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D35 -0.95470 -0.00001 0.00005 -0.00005 0.00000 -0.95470 D36 -3.07828 0.00000 -0.00003 0.00005 0.00002 -3.07827 D37 1.16822 0.00000 0.00014 -0.00006 0.00008 1.16829 D38 -3.12037 -0.00001 -0.00008 0.00001 -0.00006 -3.12043 D39 1.03924 0.00000 -0.00016 0.00011 -0.00005 1.03919 D40 -0.99745 0.00000 0.00001 0.00000 0.00001 -0.99744 D41 1.08176 -0.00002 -0.00005 -0.00011 -0.00016 1.08160 D42 -1.04182 -0.00001 -0.00013 -0.00001 -0.00015 -1.04197 D43 -3.07851 -0.00001 0.00003 -0.00012 -0.00009 -3.07859 D44 3.09407 0.00001 0.00017 0.00005 0.00023 3.09430 D45 0.94598 0.00002 0.00013 0.00015 0.00028 0.94626 D46 -1.09649 0.00000 0.00025 -0.00006 0.00020 -1.09629 D47 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06476 D48 -1.08339 0.00000 0.00006 0.00005 0.00011 -1.08329 D49 -3.12586 -0.00002 0.00018 -0.00015 0.00002 -3.12584 D50 -1.03100 -0.00001 0.00008 -0.00017 -0.00008 -1.03108 D51 3.10409 0.00000 0.00004 -0.00007 -0.00003 3.10407 D52 1.06162 -0.00002 0.00016 -0.00028 -0.00011 1.06151 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 2.10973 -0.00001 0.00001 0.00000 0.00000 2.10974 D55 -2.10432 -0.00001 -0.00001 -0.00008 -0.00009 -2.10441 D56 -2.10978 0.00001 0.00000 0.00002 0.00002 -2.10976 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 2.06911 0.00000 -0.00002 -0.00007 -0.00008 2.06903 D59 2.10427 0.00001 0.00002 0.00010 0.00012 2.10439 D60 -2.06916 0.00000 0.00002 0.00009 0.00011 -2.06905 D61 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D63 2.12040 0.00000 0.00015 -0.00005 0.00010 2.12050 D64 -2.13768 0.00001 0.00038 -0.00001 0.00036 -2.13731 D65 -2.12045 0.00000 -0.00014 0.00007 -0.00007 -2.12052 D66 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D67 2.02508 0.00001 0.00023 0.00005 0.00028 2.02537 D68 2.13762 -0.00001 -0.00036 0.00003 -0.00033 2.13729 D69 -2.02515 -0.00001 -0.00021 -0.00003 -0.00024 -2.02538 D70 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 D71 1.86244 0.00002 0.00084 0.00090 0.00174 1.86417 D72 -2.30770 0.00001 0.00091 0.00080 0.00170 -2.30600 D73 -0.22626 0.00001 0.00098 0.00079 0.00177 -0.22449 D74 -1.86238 -0.00002 -0.00086 -0.00092 -0.00177 -1.86415 D75 0.22632 -0.00001 -0.00100 -0.00081 -0.00181 0.22451 D76 2.30776 -0.00001 -0.00093 -0.00081 -0.00174 2.30602 D77 0.37780 -0.00001 -0.00170 -0.00126 -0.00297 0.37484 D78 -1.73466 -0.00003 -0.00126 -0.00185 -0.00312 -1.73778 D79 2.43693 -0.00001 -0.00161 -0.00146 -0.00307 2.43386 D80 -0.37783 0.00001 0.00171 0.00127 0.00298 -0.37484 D81 1.73463 0.00003 0.00127 0.00186 0.00314 1.73777 D82 -2.43696 0.00001 0.00162 0.00147 0.00309 -2.43387 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005567 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.149686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569247 0.118050 0.017370 2 6 0 -1.674275 -0.507479 -1.354078 3 6 0 -1.674382 2.081631 -1.354727 4 6 0 -1.569304 1.456799 0.017034 5 1 0 -1.499675 -0.490111 0.915204 6 1 0 -1.499783 2.065416 0.914564 7 6 0 -2.980197 0.008865 -2.027163 8 1 0 -3.044884 -0.381939 -3.050629 9 1 0 -3.844994 -0.382777 -1.483216 10 6 0 -2.980257 1.564843 -2.027560 11 1 0 -3.044960 1.955119 -3.051227 12 1 0 -3.845092 1.956696 -1.483825 13 1 0 -1.655467 3.174889 -1.320937 14 1 0 -1.655270 -1.600718 -1.319740 15 6 0 -0.506322 1.563808 -2.231018 16 1 0 -0.601817 1.974454 -3.243827 17 6 0 -0.506264 0.010001 -2.230633 18 1 0 -0.601735 -0.401154 -3.243239 19 8 0 0.782036 1.930900 -1.745313 20 8 0 0.782130 -0.356751 -1.744761 21 6 0 1.402322 0.787232 -1.192730 22 1 0 1.305681 0.787494 -0.097240 23 1 0 2.461526 0.787206 -1.477274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.486527 1.557269 2.540411 2.875044 3.331434 8 H 3.440946 2.184632 3.289915 3.868961 4.257606 9 H 2.771571 2.178130 3.286545 3.288397 3.356257 10 C 2.875048 2.540411 1.557269 2.486530 3.882631 11 H 3.868958 3.289906 2.184629 3.440946 4.909138 12 H 3.288415 3.286554 2.178132 2.771586 4.152492 13 H 3.338077 3.682565 1.093943 2.179317 4.296140 14 H 2.179318 1.093943 3.682565 3.338078 2.500527 15 C 2.876677 2.534436 1.549319 2.488999 3.886392 16 H 3.875250 3.298683 2.174990 3.440525 4.917090 17 C 2.489001 1.549318 2.534435 2.876680 3.336656 18 H 3.440526 2.174988 3.298677 3.875250 4.255215 19 O 3.452826 3.483134 2.491840 2.976481 4.259795 20 O 2.976493 2.491842 3.483143 3.452843 3.507112 21 C 3.277555 3.341819 3.341828 3.277561 3.807437 22 H 2.954065 3.483782 3.483796 2.954076 3.244587 23 H 4.350731 4.335462 4.335468 4.350735 4.800688 6 7 8 9 10 6 H 0.000000 7 C 3.882627 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152470 1.094137 1.759819 0.000000 10 C 3.331437 1.555978 2.200183 2.199387 0.000000 11 H 4.257609 2.200183 2.337058 2.926512 1.097449 12 H 3.356273 2.199388 2.926503 2.339473 1.094137 13 H 2.500526 3.503909 4.192057 4.180592 2.201507 14 H 4.296141 2.201508 2.532277 2.510975 3.503909 15 C 3.336654 2.929072 3.301816 3.936385 2.482287 16 H 4.255213 3.316701 3.399778 4.378868 2.702603 17 C 3.886396 2.482287 2.696406 3.443839 2.929064 18 H 4.917091 2.702599 2.450805 3.690088 3.316683 19 O 3.507098 4.234154 4.658154 5.179885 3.790582 20 O 4.259816 3.790585 4.043756 4.634583 4.234154 21 C 3.807447 4.528643 4.959475 5.384016 4.528644 22 H 3.244605 4.764412 5.386789 5.460761 4.764418 23 H 4.800696 5.524540 5.844904 6.414132 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759818 0.000000 13 H 2.532279 2.510973 0.000000 14 H 4.192047 4.180602 4.775607 0.000000 15 C 2.696396 3.443841 2.178156 3.487797 0.000000 16 H 2.450799 3.690088 2.499746 4.194488 1.097057 17 C 3.301793 3.936384 3.487797 2.178155 1.553806 18 H 3.399742 4.378854 4.194482 2.499747 2.212413 19 O 4.043748 4.634583 2.769300 4.312064 1.424968 20 O 4.658134 5.179895 4.312075 2.769298 2.363282 21 C 4.959464 5.384026 3.881677 3.881662 2.307387 22 H 5.386786 5.460780 3.995683 3.995659 2.905000 23 H 5.844890 6.414139 4.761838 4.761828 3.159013 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040219 2.363283 3.097916 0.000000 20 O 3.097908 1.424969 2.040218 2.287652 0.000000 21 C 3.103719 2.307386 3.103722 1.413534 1.413532 22 H 3.866321 2.904997 3.866319 2.073095 2.073096 23 H 3.730193 3.159014 3.730201 2.049529 2.049527 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632215 0.669364 1.479906 2 6 0 0.731371 1.294555 0.107867 3 6 0 0.731379 -1.294556 0.107849 4 6 0 0.632221 -0.669385 1.479896 5 1 0 0.566526 1.277746 2.377883 6 1 0 0.566536 -1.277781 2.377865 7 6 0 2.034370 0.777997 -0.570699 8 1 0 2.094672 1.168549 -1.594529 9 1 0 2.901511 1.169738 -0.030568 10 6 0 2.034370 -0.777981 -0.570717 11 1 0 2.094659 -1.168509 -1.594557 12 1 0 2.901520 -1.169735 -0.030608 13 1 0 0.712569 -2.387804 0.141986 14 1 0 0.712555 2.387802 0.142020 15 6 0 -0.440416 -0.776901 -0.763540 16 1 0 -0.349290 -1.187798 -1.776651 17 6 0 -0.440415 0.776905 -0.763534 18 1 0 -0.349282 1.187811 -1.776641 19 8 0 -1.726689 -1.143826 -0.272213 20 8 0 -1.726695 1.143826 -0.272218 21 6 0 -2.344551 0.000000 0.282752 22 1 0 -2.243203 0.000001 1.377816 23 1 0 -3.404969 -0.000003 0.002762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406882 1.1622971 1.0592401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065873897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000089 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001308 0.000043641 0.000021191 2 6 0.000001932 -0.000024277 -0.000058535 3 6 0.000002366 0.000024203 -0.000058697 4 6 0.000001186 -0.000043732 0.000021207 5 1 0.000001147 -0.000010993 0.000005495 6 1 0.000001158 0.000011009 0.000005498 7 6 -0.000011507 -0.000032117 0.000011223 8 1 0.000003195 0.000002639 0.000004477 9 1 0.000009763 0.000003243 -0.000003688 10 6 -0.000011624 0.000032131 0.000010926 11 1 0.000003065 -0.000002686 0.000004500 12 1 0.000009882 -0.000003226 -0.000003532 13 1 0.000002382 -0.000015234 0.000005272 14 1 0.000002360 0.000015240 0.000005297 15 6 -0.000056390 -0.000082082 -0.000014383 16 1 -0.000008434 -0.000006849 0.000005198 17 6 -0.000055404 0.000082127 -0.000014476 18 1 -0.000008487 0.000006910 0.000005130 19 8 0.000045650 -0.000012241 0.000043654 20 8 0.000044931 0.000011802 0.000043558 21 6 -0.000004394 0.000000598 -0.000061372 22 1 0.000010065 -0.000000112 -0.000002663 23 1 0.000015851 0.000000006 0.000024720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082127 RMS 0.000026890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066714 RMS 0.000011611 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.05D-07 DEPred=-3.15D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06874 Eigenvalues --- 0.07562 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08443 0.08785 0.09668 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14615 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24226 0.24780 Eigenvalues --- 0.25540 0.25810 0.27428 0.28069 0.28581 Eigenvalues --- 0.30133 0.32889 0.32905 0.33020 0.33194 Eigenvalues --- 0.33195 0.33230 0.33339 0.33380 0.33903 Eigenvalues --- 0.34493 0.35094 0.35942 0.36215 0.36341 Eigenvalues --- 0.39108 0.39339 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19142770D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12462 -0.02614 -0.18706 0.08283 0.00576 Iteration 1 RMS(Cart)= 0.00014295 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A10 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A25 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D2 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D3 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D4 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D5 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D6 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D9 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07829 D12 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D13 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D14 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03920 D15 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D16 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D17 1.04198 0.00000 0.00003 0.00002 0.00005 1.04203 D18 3.07861 0.00000 0.00000 0.00006 0.00006 3.07867 D19 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D20 -0.94625 0.00000 -0.00005 -0.00001 -0.00005 -0.94630 D21 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D22 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D23 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D24 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D25 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D26 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D27 1.03109 0.00000 0.00007 0.00003 0.00010 1.03118 D28 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D29 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D30 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D31 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D32 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D33 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D34 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D35 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D36 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D37 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D38 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D39 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D40 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D41 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D42 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D43 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D44 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D45 0.94626 0.00000 0.00004 0.00000 0.00004 0.94631 D46 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09629 D47 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D48 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D49 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D50 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D51 3.10407 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D52 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D53 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D54 2.10974 0.00000 -0.00003 0.00000 -0.00003 2.10970 D55 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D56 -2.10976 0.00000 0.00004 0.00001 0.00005 -2.10971 D57 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D58 2.06903 0.00000 -0.00001 0.00004 0.00004 2.06906 D59 2.10439 0.00000 0.00005 -0.00003 0.00002 2.10440 D60 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D63 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D64 -2.13731 0.00000 -0.00003 0.00011 0.00007 -2.13724 D65 -2.12052 0.00000 0.00004 0.00000 0.00004 -2.12048 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00011 0.00010 2.02547 D68 2.13729 0.00000 0.00004 -0.00010 -0.00006 2.13723 D69 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D70 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D71 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D72 -2.30600 0.00001 0.00028 0.00010 0.00038 -2.30562 D73 -0.22449 0.00000 0.00024 0.00016 0.00040 -0.22409 D74 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D75 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D76 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00068 0.37415 D78 -1.73778 0.00000 -0.00029 -0.00028 -0.00056 -1.73834 D79 2.43386 0.00001 -0.00034 -0.00008 -0.00042 2.43344 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D82 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.965640D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2596 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8345 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.069 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0768 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2598 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8344 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.069 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0767 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5385 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2238 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3727 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8463 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5383 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.224 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.7504 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.7506 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5274 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5276 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8076 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7489 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.1266 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2998 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8247 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3727 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9372 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.701 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5402 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1499 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7882 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.701 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3911 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.9706 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2161 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.2899 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.8138 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0683 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.0055 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0982 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8493 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.0769 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -60.8193 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7489 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0751 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.876 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.1266 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8246 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7003 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3717 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9382 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7875 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.541 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1491 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9713 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.7002 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3903 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.2905 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.2169 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.8131 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.006 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0677 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0976 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.0765 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8498 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 60.8199 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.879 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5738 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8803 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0008 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5464 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5724 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.5481 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0009 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0005 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.4957 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.459 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0004 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0449 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.4579 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0459 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0006 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 106.8092 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.124 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8623 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -106.8082 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8634 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.125 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4765 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -99.5674 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 139.45 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.477 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 99.5668 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -139.4504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569247 0.118050 0.017370 2 6 0 -1.674275 -0.507479 -1.354078 3 6 0 -1.674382 2.081631 -1.354727 4 6 0 -1.569304 1.456799 0.017034 5 1 0 -1.499675 -0.490111 0.915204 6 1 0 -1.499783 2.065416 0.914564 7 6 0 -2.980197 0.008865 -2.027163 8 1 0 -3.044884 -0.381939 -3.050629 9 1 0 -3.844994 -0.382777 -1.483216 10 6 0 -2.980257 1.564843 -2.027560 11 1 0 -3.044960 1.955119 -3.051227 12 1 0 -3.845092 1.956696 -1.483825 13 1 0 -1.655467 3.174889 -1.320937 14 1 0 -1.655270 -1.600718 -1.319740 15 6 0 -0.506322 1.563808 -2.231018 16 1 0 -0.601817 1.974454 -3.243827 17 6 0 -0.506264 0.010001 -2.230633 18 1 0 -0.601735 -0.401154 -3.243239 19 8 0 0.782036 1.930900 -1.745313 20 8 0 0.782130 -0.356751 -1.744761 21 6 0 1.402322 0.787232 -1.192730 22 1 0 1.305681 0.787494 -0.097240 23 1 0 2.461526 0.787206 -1.477274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.486527 1.557269 2.540411 2.875044 3.331434 8 H 3.440946 2.184632 3.289915 3.868961 4.257606 9 H 2.771571 2.178130 3.286545 3.288397 3.356257 10 C 2.875048 2.540411 1.557269 2.486530 3.882631 11 H 3.868958 3.289906 2.184629 3.440946 4.909138 12 H 3.288415 3.286554 2.178132 2.771586 4.152492 13 H 3.338077 3.682565 1.093943 2.179317 4.296140 14 H 2.179318 1.093943 3.682565 3.338078 2.500527 15 C 2.876677 2.534436 1.549319 2.488999 3.886392 16 H 3.875250 3.298683 2.174990 3.440525 4.917090 17 C 2.489001 1.549318 2.534435 2.876680 3.336656 18 H 3.440526 2.174988 3.298677 3.875250 4.255215 19 O 3.452826 3.483134 2.491840 2.976481 4.259795 20 O 2.976493 2.491842 3.483143 3.452843 3.507112 21 C 3.277555 3.341819 3.341828 3.277561 3.807437 22 H 2.954065 3.483782 3.483796 2.954076 3.244587 23 H 4.350731 4.335462 4.335468 4.350735 4.800688 6 7 8 9 10 6 H 0.000000 7 C 3.882627 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152470 1.094137 1.759819 0.000000 10 C 3.331437 1.555978 2.200183 2.199387 0.000000 11 H 4.257609 2.200183 2.337058 2.926512 1.097449 12 H 3.356273 2.199388 2.926503 2.339473 1.094137 13 H 2.500526 3.503909 4.192057 4.180592 2.201507 14 H 4.296141 2.201508 2.532277 2.510975 3.503909 15 C 3.336654 2.929072 3.301816 3.936385 2.482287 16 H 4.255213 3.316701 3.399778 4.378868 2.702603 17 C 3.886396 2.482287 2.696406 3.443839 2.929064 18 H 4.917091 2.702599 2.450805 3.690088 3.316683 19 O 3.507098 4.234154 4.658154 5.179885 3.790582 20 O 4.259816 3.790585 4.043756 4.634583 4.234154 21 C 3.807447 4.528643 4.959475 5.384016 4.528644 22 H 3.244605 4.764412 5.386789 5.460761 4.764418 23 H 4.800696 5.524540 5.844904 6.414132 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759818 0.000000 13 H 2.532279 2.510973 0.000000 14 H 4.192047 4.180602 4.775607 0.000000 15 C 2.696396 3.443841 2.178156 3.487797 0.000000 16 H 2.450799 3.690088 2.499746 4.194488 1.097057 17 C 3.301793 3.936384 3.487797 2.178155 1.553806 18 H 3.399742 4.378854 4.194482 2.499747 2.212413 19 O 4.043748 4.634583 2.769300 4.312064 1.424968 20 O 4.658134 5.179895 4.312075 2.769298 2.363282 21 C 4.959464 5.384026 3.881677 3.881662 2.307387 22 H 5.386786 5.460780 3.995683 3.995659 2.905000 23 H 5.844890 6.414139 4.761838 4.761828 3.159013 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040219 2.363283 3.097916 0.000000 20 O 3.097908 1.424969 2.040218 2.287652 0.000000 21 C 3.103719 2.307386 3.103722 1.413534 1.413532 22 H 3.866321 2.904997 3.866319 2.073095 2.073096 23 H 3.730193 3.159014 3.730201 2.049529 2.049527 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632215 0.669364 1.479906 2 6 0 0.731371 1.294555 0.107867 3 6 0 0.731379 -1.294556 0.107849 4 6 0 0.632221 -0.669385 1.479896 5 1 0 0.566526 1.277746 2.377883 6 1 0 0.566536 -1.277781 2.377865 7 6 0 2.034370 0.777997 -0.570699 8 1 0 2.094672 1.168549 -1.594529 9 1 0 2.901511 1.169738 -0.030568 10 6 0 2.034370 -0.777981 -0.570717 11 1 0 2.094659 -1.168509 -1.594557 12 1 0 2.901520 -1.169735 -0.030608 13 1 0 0.712569 -2.387804 0.141986 14 1 0 0.712555 2.387802 0.142020 15 6 0 -0.440416 -0.776901 -0.763540 16 1 0 -0.349290 -1.187798 -1.776651 17 6 0 -0.440415 0.776905 -0.763534 18 1 0 -0.349282 1.187811 -1.776641 19 8 0 -1.726689 -1.143826 -0.272213 20 8 0 -1.726695 1.143826 -0.272218 21 6 0 -2.344551 0.000000 0.282752 22 1 0 -2.243203 0.000001 1.377816 23 1 0 -3.404969 -0.000003 0.002762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406882 1.1622971 1.0592401 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 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175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 187 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 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 -0.00187 0.03259 0.00157 0.00000 0.09857 187 2S -0.00088 0.01357 0.00143 0.00000 0.06143 188 23 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 189 2S -0.00118 0.01769 0.05546 0.00000 0.00671 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05862 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 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 0.04386 0.00030 0.00000 0.04249 -0.00135 187 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 188 23 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 189 2S 0.01807 0.03907 0.00000 0.00171 0.00858 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 187 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 188 23 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 189 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 186 187 188 189 186 22 H 1S 0.22463 187 2S 0.12338 0.20222 188 23 H 1S -0.00073 -0.01242 0.22445 189 2S -0.01212 -0.04459 0.11699 0.16893 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76838 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99223 66 2S 0.68010 67 2PX 0.69711 68 2PY 0.68298 69 2PZ 0.71298 70 3S 0.59657 71 3PX 0.29641 72 3PY 0.27492 73 3PZ 0.31778 74 4XX 0.00155 75 4YY -0.00242 76 4ZZ 0.00533 77 4XY 0.00710 78 4XZ 0.00687 79 4YZ 0.00696 80 8 H 1S 0.53121 81 2S 0.33293 82 9 H 1S 0.53091 83 2S 0.32221 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33293 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53453 104 2S 0.33361 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 H 1S 0.53916 123 2S 0.32744 124 17 C 1S 1.99261 125 2S 0.69756 126 2PX 0.60435 127 2PY 0.70764 128 2PZ 0.71347 129 3S 0.48199 130 3PX 0.13255 131 3PY 0.23491 132 3PZ 0.25930 133 4XX 0.00637 134 4YY -0.00086 135 4ZZ 0.00668 136 4XY 0.01078 137 4XZ 0.01509 138 4YZ 0.00783 139 18 H 1S 0.53916 140 2S 0.32744 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54247 187 2S 0.33106 188 23 H 1S 0.54209 189 2S 0.31911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082384 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 8 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 0.000018 9 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 10 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 11 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 12 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 13 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 14 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 15 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 16 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 17 C -0.026687 0.343219 -0.048107 -0.028432 0.002309 0.000063 18 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 19 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 20 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 23 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 2 C 0.327552 -0.036318 -0.025572 -0.043914 0.001133 0.001518 3 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 4 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 5 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 6 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 7 C 5.111680 0.360620 0.367223 0.351543 -0.032473 -0.030269 8 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 11 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 13 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 14 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 15 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 16 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 17 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 18 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 2 C 0.000148 0.369219 -0.048107 0.002838 0.343219 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036686 0.006232 -0.026687 0.005960 -0.028432 0.000872 5 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 6 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 7 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 8 H -0.000157 -0.001859 0.001435 -0.000441 -0.005205 0.006535 9 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 10 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 11 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 12 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892628 0.365725 0.331144 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331144 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 20 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 21 C -0.000365 -0.000365 -0.059601 0.006308 -0.059601 0.006309 22 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 23 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.001422 0.000368 2 C 0.000023 -0.049861 0.000408 0.002649 -0.000444 3 C -0.049862 0.000024 0.000408 0.002649 -0.000444 4 C 0.005344 -0.000935 0.001171 0.001422 0.000368 5 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 6 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 7 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 8 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 9 H 0.000001 -0.000061 0.000002 0.000001 0.000000 10 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 11 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 12 H -0.000061 0.000001 0.000002 0.000001 0.000000 13 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 14 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 15 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 16 H -0.041649 0.002296 0.006308 -0.000527 0.000260 17 C -0.036360 0.246286 -0.059601 0.001235 0.003252 18 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 19 O 8.247639 -0.048661 0.264797 -0.049626 -0.034085 20 O -0.048661 8.247637 0.264798 -0.049625 -0.034085 21 C 0.264797 0.264798 4.639604 0.358832 0.364983 22 H -0.049626 -0.049625 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627353 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016119 4 C 0.017081 7 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263126 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= -0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7035 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= 0.0000 XXXZ= -5.4137 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749065873897D+02 E-N=-2.515053704984D+03 KE= 4.960199757444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247950 30 O -0.400080 1.349450 31 O -0.392427 1.552677 32 O -0.380534 1.272570 33 O -0.377141 1.418576 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612204 40 O -0.257652 2.138166 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647534 47 V 0.139418 1.036993 48 V 0.145294 1.227534 49 V 0.145501 1.326049 50 V 0.161939 1.279271 51 V 0.163583 1.437123 52 V 0.165199 1.462193 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720917 57 V 0.211609 1.642431 58 V 0.224739 1.678895 59 V 0.228396 1.345004 60 V 0.238405 2.262701 61 V 0.239835 1.342938 62 V 0.256816 1.671846 63 V 0.284357 1.908813 64 V 0.316902 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084132 67 V 0.414580 2.306848 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955143 71 V 0.535600 1.884543 72 V 0.540798 2.627004 73 V 0.559943 2.117042 74 V 0.564685 2.336904 75 V 0.581442 1.864691 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488704 79 V 0.637086 2.072864 80 V 0.639006 2.727391 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483147 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570424 92 V 0.841881 2.706110 93 V 0.854249 2.520614 94 V 0.856024 2.398260 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396607 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697236 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503743 105 V 0.977223 2.597603 106 V 1.008644 2.595915 107 V 1.070069 2.655767 108 V 1.107316 2.604104 109 V 1.108403 2.749572 110 V 1.147202 2.600381 111 V 1.178598 2.470601 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075324 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147532 136 V 1.878027 3.566521 137 V 1.928309 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421995 140 V 1.999321 3.447024 141 V 2.013071 3.952875 142 V 2.026601 3.614264 143 V 2.043207 3.410283 144 V 2.045763 3.629239 145 V 2.059921 3.704476 146 V 2.110502 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626200 149 V 2.218586 3.817083 150 V 2.222345 3.630896 151 V 2.245368 3.718415 152 V 2.250941 3.954271 153 V 2.282064 3.635576 154 V 2.285167 3.656074 155 V 2.310644 3.676155 156 V 2.364173 3.797314 157 V 2.417373 3.754905 158 V 2.420579 3.906935 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380077 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028668 10.807894 180 V 4.182259 10.211088 181 V 4.204134 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418462 10.691716 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199757444D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C9H12O2|CYP15|22-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.5692468218,0. 1180500764,0.017369574|C,-1.6742747374,-0.5074789669,-1.3540782648|C,- 1.6743815996,2.0816314307,-1.3547269384|C,-1.5693035052,1.4567987775,0 .0170342583|H,-1.4996751219,-0.4901112193,0.9152043309|H,-1.4997829626 ,2.0654156119,0.9145642215|C,-2.9801972528,0.0088645177,-2.0271634531| H,-3.044884115,-0.381939246,-3.0506293369|H,-3.8449939056,-0.382776998 6,-1.4832155059|C,-2.9802572174,1.5648428757,-2.0275604631|H,-3.044960 2476,1.9551187901,-3.0512268797|H,-3.8450920508,1.9566957238,-1.483825 4125|H,-1.6554669486,3.1748888319,-1.3209365381|H,-1.6552696064,-1.600 7177269,-1.3197401464|C,-0.5063224833,1.5638076941,-2.2310175411|H,-0. 601817463,1.9744543329,-3.2438273023|C,-0.5062635894,0.0100014014,-2.2 306334754|H,-0.6017345966,-0.4011542882,-3.2432386898|O,0.7820362172,1 .9309004494,-1.7453125059|O,0.7821298136,-0.3567514955,-1.7447606913|C ,1.4023217415,0.7872319169,-1.1927300004|H,1.3056811078,0.7874942816,- 0.0972402325|H,2.461525965,0.7872061192,-1.4772740071||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.292e-009|RMSF=2.689e-005|Di pole=-0.659006,-0.0000202,0.0375025|Quadrupole=-0.6956567,-1.3340974,2 .0297541,0.0003781,1.4605652,0.0008667|PG=C01 [X(C9H12O2)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 11 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:41:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5692468218,0.1180500764,0.017369574 C,0,-1.6742747374,-0.5074789669,-1.3540782648 C,0,-1.6743815996,2.0816314307,-1.3547269384 C,0,-1.5693035052,1.4567987775,0.0170342583 H,0,-1.4996751219,-0.4901112193,0.9152043309 H,0,-1.4997829626,2.0654156119,0.9145642215 C,0,-2.9801972528,0.0088645177,-2.0271634531 H,0,-3.044884115,-0.381939246,-3.0506293369 H,0,-3.8449939056,-0.3827769986,-1.4832155059 C,0,-2.9802572174,1.5648428757,-2.0275604631 H,0,-3.0449602476,1.9551187901,-3.0512268797 H,0,-3.8450920508,1.9566957238,-1.4838254125 H,0,-1.6554669486,3.1748888319,-1.3209365381 H,0,-1.6552696064,-1.6007177269,-1.3197401464 C,0,-0.5063224833,1.5638076941,-2.2310175411 H,0,-0.601817463,1.9744543329,-3.2438273023 C,0,-0.5062635894,0.0100014014,-2.2306334754 H,0,-0.6017345966,-0.4011542882,-3.2432386898 O,0,0.7820362172,1.9309004494,-1.7453125059 O,0,0.7821298136,-0.3567514955,-1.7447606913 C,0,1.4023217415,0.7872319169,-1.1927300004 H,0,1.3056811078,0.7874942816,-0.0972402325 H,0,2.461525965,0.7872061192,-1.4772740071 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.556 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.2596 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.8345 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.069 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.0768 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.7826 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.2598 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.8344 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.069 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.0767 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5385 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.2238 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.5383 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.224 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8462 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.98 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3556 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.7504 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2745 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.7506 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.035 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5274 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5276 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7489 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 57.1266 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.2998 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.8247 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9497 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.3727 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.9372 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.701 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.5402 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.1499 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7882 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 59.701 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 176.3911 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.9706 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.2161 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -177.2899 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 62.8138 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 62.0683 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -61.0055 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0982 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.8493 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 59.0769 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -60.8193 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7489 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.3 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.0751 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.876 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -57.1266 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.8246 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7003 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.3717 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.9382 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7875 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.541 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.1491 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.9713 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -59.7002 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -176.3903 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 177.2905 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.2169 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -62.8131 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 61.006 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -62.0677 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0976 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -59.0765 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.8498 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 60.8199 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.879 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.5738 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.8803 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0008 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5464 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.5724 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.5481 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0009 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0005 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.4957 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -122.459 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.4966 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0004 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 116.0449 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 122.4579 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -116.0459 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0006 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 106.8092 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -132.124 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -12.8623 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -106.8082 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 12.8634 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 132.125 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 21.4765 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -99.5674 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 139.45 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -21.477 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 99.5668 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -139.4504 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569247 0.118050 0.017370 2 6 0 -1.674275 -0.507479 -1.354078 3 6 0 -1.674382 2.081631 -1.354727 4 6 0 -1.569304 1.456799 0.017034 5 1 0 -1.499675 -0.490111 0.915204 6 1 0 -1.499783 2.065416 0.914564 7 6 0 -2.980197 0.008865 -2.027163 8 1 0 -3.044884 -0.381939 -3.050629 9 1 0 -3.844994 -0.382777 -1.483216 10 6 0 -2.980257 1.564843 -2.027560 11 1 0 -3.044960 1.955119 -3.051227 12 1 0 -3.845092 1.956696 -1.483825 13 1 0 -1.655467 3.174889 -1.320937 14 1 0 -1.655270 -1.600718 -1.319740 15 6 0 -0.506322 1.563808 -2.231018 16 1 0 -0.601817 1.974454 -3.243827 17 6 0 -0.506264 0.010001 -2.230633 18 1 0 -0.601735 -0.401154 -3.243239 19 8 0 0.782036 1.930900 -1.745313 20 8 0 0.782130 -0.356751 -1.744761 21 6 0 1.402322 0.787232 -1.192730 22 1 0 1.305681 0.787494 -0.097240 23 1 0 2.461526 0.787206 -1.477274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.486527 1.557269 2.540411 2.875044 3.331434 8 H 3.440946 2.184632 3.289915 3.868961 4.257606 9 H 2.771571 2.178130 3.286545 3.288397 3.356257 10 C 2.875048 2.540411 1.557269 2.486530 3.882631 11 H 3.868958 3.289906 2.184629 3.440946 4.909138 12 H 3.288415 3.286554 2.178132 2.771586 4.152492 13 H 3.338077 3.682565 1.093943 2.179317 4.296140 14 H 2.179318 1.093943 3.682565 3.338078 2.500527 15 C 2.876677 2.534436 1.549319 2.488999 3.886392 16 H 3.875250 3.298683 2.174990 3.440525 4.917090 17 C 2.489001 1.549318 2.534435 2.876680 3.336656 18 H 3.440526 2.174988 3.298677 3.875250 4.255215 19 O 3.452826 3.483134 2.491840 2.976481 4.259795 20 O 2.976493 2.491842 3.483143 3.452843 3.507112 21 C 3.277555 3.341819 3.341828 3.277561 3.807437 22 H 2.954065 3.483782 3.483796 2.954076 3.244587 23 H 4.350731 4.335462 4.335468 4.350735 4.800688 6 7 8 9 10 6 H 0.000000 7 C 3.882627 0.000000 8 H 4.909139 1.097449 0.000000 9 H 4.152470 1.094137 1.759819 0.000000 10 C 3.331437 1.555978 2.200183 2.199387 0.000000 11 H 4.257609 2.200183 2.337058 2.926512 1.097449 12 H 3.356273 2.199388 2.926503 2.339473 1.094137 13 H 2.500526 3.503909 4.192057 4.180592 2.201507 14 H 4.296141 2.201508 2.532277 2.510975 3.503909 15 C 3.336654 2.929072 3.301816 3.936385 2.482287 16 H 4.255213 3.316701 3.399778 4.378868 2.702603 17 C 3.886396 2.482287 2.696406 3.443839 2.929064 18 H 4.917091 2.702599 2.450805 3.690088 3.316683 19 O 3.507098 4.234154 4.658154 5.179885 3.790582 20 O 4.259816 3.790585 4.043756 4.634583 4.234154 21 C 3.807447 4.528643 4.959475 5.384016 4.528644 22 H 3.244605 4.764412 5.386789 5.460761 4.764418 23 H 4.800696 5.524540 5.844904 6.414132 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759818 0.000000 13 H 2.532279 2.510973 0.000000 14 H 4.192047 4.180602 4.775607 0.000000 15 C 2.696396 3.443841 2.178156 3.487797 0.000000 16 H 2.450799 3.690088 2.499746 4.194488 1.097057 17 C 3.301793 3.936384 3.487797 2.178155 1.553806 18 H 3.399742 4.378854 4.194482 2.499747 2.212413 19 O 4.043748 4.634583 2.769300 4.312064 1.424968 20 O 4.658134 5.179895 4.312075 2.769298 2.363282 21 C 4.959464 5.384026 3.881677 3.881662 2.307387 22 H 5.386786 5.460780 3.995683 3.995659 2.905000 23 H 5.844890 6.414139 4.761838 4.761828 3.159013 16 17 18 19 20 16 H 0.000000 17 C 2.212412 0.000000 18 H 2.375609 1.097057 0.000000 19 O 2.040219 2.363283 3.097916 0.000000 20 O 3.097908 1.424969 2.040218 2.287652 0.000000 21 C 3.103719 2.307386 3.103722 1.413534 1.413532 22 H 3.866321 2.904997 3.866319 2.073095 2.073096 23 H 3.730193 3.159014 3.730201 2.049529 2.049527 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632215 0.669364 1.479906 2 6 0 0.731371 1.294555 0.107867 3 6 0 0.731379 -1.294556 0.107849 4 6 0 0.632221 -0.669385 1.479896 5 1 0 0.566526 1.277746 2.377883 6 1 0 0.566536 -1.277781 2.377865 7 6 0 2.034370 0.777997 -0.570699 8 1 0 2.094672 1.168549 -1.594529 9 1 0 2.901511 1.169738 -0.030568 10 6 0 2.034370 -0.777981 -0.570717 11 1 0 2.094659 -1.168509 -1.594557 12 1 0 2.901520 -1.169735 -0.030608 13 1 0 0.712569 -2.387804 0.141986 14 1 0 0.712555 2.387802 0.142020 15 6 0 -0.440416 -0.776901 -0.763540 16 1 0 -0.349290 -1.187798 -1.776651 17 6 0 -0.440415 0.776905 -0.763534 18 1 0 -0.349282 1.187811 -1.776641 19 8 0 -1.726689 -1.143826 -0.272213 20 8 0 -1.726695 1.143826 -0.272218 21 6 0 -2.344551 0.000000 0.282752 22 1 0 -2.243203 0.000001 1.377816 23 1 0 -3.404969 -0.000003 0.002762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406882 1.1622971 1.0592401 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194713985273 1.264913763611 2.796616445623 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194713985273 1.264913763611 2.796616445623 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194713985273 1.264913763611 2.796616445623 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194713985273 1.264913763611 2.796616445623 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382091659420 2.446353519780 0.203838549901 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 1.382091659420 2.446353519780 0.203838549901 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 1.382091659420 2.446353519780 0.203838549901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382091659420 2.446353519780 0.203838549901 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382106630490 -2.446356217123 0.203804308842 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 1.382106630490 -2.446356217123 0.203804308842 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 1.382106630490 -2.446356217123 0.203804308842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382106630490 -2.446356217123 0.203804308842 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194724426054 -1.264954723801 2.796598905409 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194724426054 -1.264954723801 2.796598905409 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194724426054 -1.264954723801 2.796598905409 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194724426054 -1.264954723801 2.796598905409 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070578298958 2.414590270877 4.493547470804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.070578298958 2.414590270877 4.493547470804 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070597545317 -2.414655721018 4.493513938417 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.070597545317 -2.414655721018 4.493513938417 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.844401987902 1.470201754037 -1.078464723098 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.844401987902 1.470201754037 -1.078464723098 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.844401987902 1.470201754037 -1.078464723098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.844401987902 1.470201754037 -1.078464723098 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.958356530566 2.208238098500 -3.013222378941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.958356530566 2.208238098500 -3.013222378941 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.483060955423 2.210484890708 -0.057765510114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.483060955423 2.210484890708 -0.057765510114 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.844402883334 -1.470171309007 -1.078498827883 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 3.844402883334 -1.470171309007 -1.078498827883 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 3.844402883334 -1.470171309007 -1.078498827883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.844402883334 -1.470171309007 -1.078498827883 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.958331535387 -2.208161692725 -3.013275832567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.958331535387 -2.208161692725 -3.013275832567 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483077287752 -2.210478003472 -0.057841394239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483077287752 -2.210478003472 -0.057841394239 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.346561160536 -4.512296318461 0.268315443506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.346561160536 -4.512296318461 0.268315443506 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.346533101513 4.512292486786 0.268378442803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.346533101513 4.512292486786 0.268378442803 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.832265384739 -1.468130229025 -1.442881567085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.832265384739 -1.468130229025 -1.442881567085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.832265384739 -1.468130229025 -1.442881567085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.832265384739 -1.468130229025 -1.442881567085 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.660062174486 -2.244612926734 -3.357383354644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.660062174486 -2.244612926734 -3.357383354644 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.832264514614 1.468138219561 -1.442870931552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.832264514614 1.468138219561 -1.442870931552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.832264514614 1.468138219561 -1.442870931552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.832264514614 1.468138219561 -1.442870931552 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.660047271474 2.244636906557 -3.357364476767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.660047271474 2.244636906557 -3.357364476767 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262969049505 -2.161518470847 -0.514407959761 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 O19 Shell 54 SP 3 bf 142 - 145 -3.262969049505 -2.161518470847 -0.514407959761 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 O19 Shell 55 SP 1 bf 146 - 149 -3.262969049505 -2.161518470847 -0.514407959761 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262969049505 -2.161518470847 -0.514407959761 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.262980894557 2.161517321671 -0.514418023057 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 O20 Shell 58 SP 3 bf 157 - 160 -3.262980894557 2.161517321671 -0.514418023057 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 O20 Shell 59 SP 1 bf 161 - 164 -3.262980894557 2.161517321671 -0.514418023057 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.262980894557 2.161517321671 -0.514418023057 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.430559858552 0.000000860914 0.534322959974 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 -4.430559858552 0.000000860914 0.534322959974 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 -4.430559858552 0.000000860914 0.534322959974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.430559858552 0.000000860914 0.534322959974 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.239040073296 0.000002289783 2.603694665511 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 -4.239040073296 0.000002289783 2.603694665511 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.434458231116 -0.000004921092 0.005220127990 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 -6.434458231116 -0.000004921092 0.005220127990 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 674.9065873897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_endo_product_B3YLP_CPYX.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.34D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.64D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00007 0.00025 0.00091 0.00003 -0.00294 7 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 8 3PY 0.00002 -0.00006 0.00012 -0.00040 0.00207 9 3PZ 0.00000 -0.00019 -0.00044 -0.00042 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 17 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 18 2PX -0.00005 -0.00005 0.00002 0.00008 0.00020 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00327 -0.00560 22 3PX 0.00019 0.00029 0.00020 -0.00182 0.00267 23 3PY 0.00005 0.00016 0.00067 -0.00047 0.00144 24 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 27 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-0.00044 178 3PY -0.00257 0.00444 0.00000 0.00933 -0.00032 179 3PZ -0.00282 0.00269 0.00544 0.00855 -0.00013 180 4XX -0.00186 -0.00104 0.00064 0.00132 0.00004 181 4YY 0.00645 0.00193 -0.00104 0.00255 -0.00013 182 4ZZ -0.00143 0.00084 0.00002 -0.00133 -0.00003 183 4XY 0.00075 0.00046 0.00100 0.00092 0.00000 184 4XZ 0.00009 -0.00004 0.00059 0.00021 0.00000 185 4YZ 0.00093 0.00085 0.00095 0.00104 -0.00004 186 22 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 187 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 188 23 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 189 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 C 1S -0.00017 0.00000 -0.00007 -0.00001 -0.00008 172 2S 0.00283 -0.00001 0.00073 0.00012 0.00085 173 2PX 0.00197 0.00005 0.00002 0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 187 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41914 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 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 -0.00187 0.03259 0.00157 0.00000 0.09857 187 2S -0.00088 0.01357 0.00143 0.00000 0.06143 188 23 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 189 2S -0.00118 0.01769 0.05546 0.00000 0.00671 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05862 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 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 0.04386 0.00030 0.00000 0.04249 -0.00135 187 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 188 23 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 189 2S 0.01807 0.03907 0.00000 0.00171 0.00858 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 187 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 188 23 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 189 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 186 187 188 189 186 22 H 1S 0.22463 187 2S 0.12338 0.20222 188 23 H 1S -0.00073 -0.01242 0.22445 189 2S -0.01212 -0.04459 0.11699 0.16893 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 C 1S 1.99223 66 2S 0.68010 67 2PX 0.69711 68 2PY 0.68298 69 2PZ 0.71298 70 3S 0.59657 71 3PX 0.29641 72 3PY 0.27492 73 3PZ 0.31778 74 4XX 0.00155 75 4YY -0.00242 76 4ZZ 0.00533 77 4XY 0.00710 78 4XZ 0.00687 79 4YZ 0.00696 80 8 H 1S 0.53121 81 2S 0.33293 82 9 H 1S 0.53091 83 2S 0.32221 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53121 100 2S 0.33293 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53453 104 2S 0.33361 105 14 H 1S 0.53453 106 2S 0.33361 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 H 1S 0.53916 123 2S 0.32744 124 17 C 1S 1.99261 125 2S 0.69756 126 2PX 0.60435 127 2PY 0.70764 128 2PZ 0.71347 129 3S 0.48199 130 3PX 0.13255 131 3PY 0.23491 132 3PZ 0.25930 133 4XX 0.00637 134 4YY -0.00086 135 4ZZ 0.00668 136 4XY 0.01078 137 4XZ 0.01509 138 4YZ 0.00783 139 18 H 1S 0.53916 140 2S 0.32744 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96182 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71839 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10518 179 3PZ 0.24304 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54247 187 2S 0.33106 188 23 H 1S 0.54209 189 2S 0.31911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082384 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082383 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941696 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 8 H 0.005205 -0.036318 0.001133 0.000968 -0.000170 0.000018 9 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 10 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 11 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 12 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 13 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 14 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 15 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 16 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 17 C -0.026687 0.343219 -0.048107 -0.028432 0.002309 0.000063 18 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 19 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 20 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 23 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 2 C 0.327552 -0.036318 -0.025572 -0.043914 0.001133 0.001518 3 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 4 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 5 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 6 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 7 C 5.111681 0.360620 0.367222 0.351543 -0.032473 -0.030269 8 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 9 H 0.367222 -0.036783 0.583397 -0.030269 0.004279 -0.009863 10 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 11 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 12 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 13 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 14 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 15 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 16 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 17 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 18 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 2 C 0.000148 0.369219 -0.048107 0.002838 0.343219 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036686 0.006232 -0.026687 0.005960 -0.028432 0.000872 5 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 6 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 7 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 8 H -0.000157 -0.001859 0.001435 -0.000441 -0.005205 0.006535 9 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 10 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 11 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 12 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892628 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627301 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 20 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 21 C -0.000365 -0.000365 -0.059601 0.006308 -0.059601 0.006309 22 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 23 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.001422 0.000368 2 C 0.000023 -0.049861 0.000408 0.002649 -0.000444 3 C -0.049862 0.000024 0.000408 0.002649 -0.000444 4 C 0.005344 -0.000935 0.001171 0.001422 0.000368 5 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 6 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 7 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 8 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 9 H 0.000001 -0.000061 0.000002 0.000001 0.000000 10 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 11 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 12 H -0.000061 0.000001 0.000002 0.000001 0.000000 13 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 14 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 15 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 16 H -0.041649 0.002296 0.006308 -0.000527 0.000260 17 C -0.036360 0.246286 -0.059601 0.001235 0.003252 18 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 19 O 8.247639 -0.048661 0.264797 -0.049626 -0.034085 20 O -0.048661 8.247637 0.264798 -0.049625 -0.034085 21 C 0.264797 0.264798 4.639604 0.358832 0.364983 22 H -0.049626 -0.049625 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627353 Mulliken charges: 1 1 C -0.113999 2 C -0.147983 3 C -0.147983 4 C -0.113996 5 H 0.131078 6 H 0.131078 7 C -0.276459 8 H 0.135870 9 H 0.146875 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133401 17 C 0.129724 18 H 0.133402 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.126466 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016118 4 C 0.017081 7 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263126 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035102 2 C 0.049084 3 C 0.049086 4 C -0.035100 5 H 0.011831 6 H 0.011830 7 C 0.091033 8 H -0.042335 9 H -0.040329 10 C 0.091033 11 H -0.042335 12 H -0.040329 13 H -0.043183 14 H -0.043183 15 C 0.434934 16 H -0.070862 17 C 0.434934 18 H -0.070861 19 O -0.688288 20 O -0.688288 21 C 0.839485 22 H -0.093063 23 H -0.079993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005902 3 C 0.005903 4 C -0.023270 7 C 0.008369 10 C 0.008369 15 C 0.364072 17 C 0.364073 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7036 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= 0.0000 XXXZ= -5.4137 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749065873897D+02 E-N=-2.515053702642D+03 KE= 4.960199749422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185421 29 O -0.410118 1.247950 30 O -0.400080 1.349450 31 O -0.392427 1.552677 32 O -0.380534 1.272570 33 O -0.377141 1.418576 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237089 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612202 40 O -0.257652 2.138166 41 O -0.232181 1.732970 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288846 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036993 48 V 0.145293 1.227533 49 V 0.145501 1.326050 50 V 0.161939 1.279271 51 V 0.163583 1.437123 52 V 0.165199 1.462193 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720915 57 V 0.211609 1.642431 58 V 0.224739 1.678895 59 V 0.228396 1.345004 60 V 0.238405 2.262702 61 V 0.239835 1.342938 62 V 0.256816 1.671846 63 V 0.284357 1.908813 64 V 0.316902 2.134025 65 V 0.344926 1.940992 66 V 0.412314 2.084127 67 V 0.414580 2.306854 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955142 71 V 0.535600 1.884543 72 V 0.540798 2.627004 73 V 0.559943 2.117043 74 V 0.564685 2.336904 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488704 79 V 0.637086 2.072864 80 V 0.639006 2.727391 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483147 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570424 92 V 0.841881 2.706110 93 V 0.854249 2.520614 94 V 0.856024 2.398260 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396606 98 V 0.889500 2.818867 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697236 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503743 105 V 0.977223 2.597603 106 V 1.008644 2.595915 107 V 1.070069 2.655767 108 V 1.107316 2.604104 109 V 1.108403 2.749573 110 V 1.147202 2.600381 111 V 1.178598 2.470601 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007276 127 V 1.707862 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075324 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147532 136 V 1.878027 3.566521 137 V 1.928309 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421995 140 V 1.999321 3.447024 141 V 2.013071 3.952876 142 V 2.026601 3.614264 143 V 2.043207 3.410282 144 V 2.045763 3.629239 145 V 2.059921 3.704476 146 V 2.110502 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626200 149 V 2.218586 3.817083 150 V 2.222345 3.630896 151 V 2.245368 3.718415 152 V 2.250941 3.954271 153 V 2.282064 3.635576 154 V 2.285167 3.656074 155 V 2.310644 3.676155 156 V 2.364173 3.797314 157 V 2.417373 3.754905 158 V 2.420579 3.906935 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380077 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028668 10.807894 180 V 4.182259 10.211088 181 V 4.204134 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418462 10.691716 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199749422D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8829 -0.0008 -0.0005 0.0006 8.7562 9.7003 Low frequencies --- 82.0108 179.8647 221.6560 Diagonal vibrational polarizability: 11.8388103 3.6652626 7.4613380 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 -- 82.0106 179.8600 221.6556 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1527 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 2 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 8 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 9 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 10 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 11 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 12 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 13 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 14 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 15 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 16 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 17 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 18 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 19 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 20 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 21 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 23 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.0776 340.8098 349.4031 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9127 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 8 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 9 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 10 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 11 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 12 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 13 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 14 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 15 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 16 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 17 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 18 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 19 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 22 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 23 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.3575 482.8096 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 8 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 9 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 10 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 11 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 12 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 13 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 14 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 15 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 16 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 17 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 18 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 19 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 23 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9139 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7868 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 2 6 0.02 0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 3 6 0.02 -0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 4 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 0.13 0.00 0.03 5 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 6 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 7 6 -0.12 0.04 0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 8 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 9 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 10 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 11 1 0.04 0.03 0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 12 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 13 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 14 1 0.06 0.30 0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 15 6 0.08 -0.05 0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 16 1 0.07 0.17 0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 17 6 0.08 0.05 0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 18 1 0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 19 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 22 1 0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3302 791.6757 812.5853 Red. masses -- 7.1270 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8484 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 2 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 3 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 5 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 6 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 8 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 9 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 10 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 11 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 12 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 13 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 14 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 15 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 16 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 17 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 18 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 19 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 23 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7071 859.3930 865.8224 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 0.02 -0.04 0.13 0.04 0.00 0.00 2 6 -0.03 0.12 0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 3 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 4 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 -0.04 -0.02 0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 6 1 -0.04 0.02 0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 7 6 0.02 0.09 -0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 8 1 0.37 0.35 0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 9 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 10 6 0.02 -0.09 -0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 11 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 12 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 13 1 -0.08 -0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 14 1 -0.08 0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 15 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 16 1 -0.05 -0.13 -0.05 0.15 -0.23 0.26 0.02 0.17 0.00 17 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 18 1 -0.05 0.13 -0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 19 8 0.00 0.03 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 0.01 0.02 0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 -0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2203 959.8047 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2331 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 3 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 5 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 8 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 9 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 10 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 11 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 12 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 13 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 14 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 15 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 16 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 17 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 18 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 19 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 997.5426 999.6207 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1174 9.9720 3.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.01 0.01 0.02 -0.06 0.01 0.13 2 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 0.09 -0.08 -0.08 3 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 -0.09 -0.08 0.08 4 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 0.06 0.01 -0.13 5 1 0.08 -0.05 0.11 0.07 0.04 0.00 0.10 -0.17 0.26 6 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 -0.26 7 6 0.00 0.01 -0.08 -0.07 0.07 0.02 -0.04 0.05 -0.05 8 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 0.12 0.14 -0.01 9 1 -0.14 0.01 0.14 0.01 -0.11 0.01 -0.22 0.14 0.17 10 6 0.00 0.01 0.08 -0.07 -0.07 0.02 0.04 0.05 0.05 11 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 -0.12 0.14 0.01 12 1 0.14 0.01 -0.14 0.01 0.11 0.01 0.22 0.14 -0.17 13 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 -0.32 -0.07 0.27 14 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 0.32 -0.07 -0.27 15 6 -0.11 0.05 0.00 0.22 0.13 -0.11 0.02 0.02 0.01 16 1 -0.39 0.01 0.00 0.27 0.19 -0.13 0.13 0.05 0.01 17 6 0.11 0.05 0.00 0.22 -0.13 -0.11 -0.02 0.02 -0.01 18 1 0.39 0.01 0.00 0.27 -0.19 -0.13 -0.13 0.05 -0.01 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 0.02 -0.04 -0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 -0.02 -0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 0.07 0.00 22 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 0.03 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 0.11 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6208 1055.8824 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1457 8.9823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 2 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 8 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 9 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 10 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 11 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 12 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 13 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 14 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 15 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 16 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 17 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 18 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 28 29 30 A A A Frequencies -- 1108.7009 1114.8396 1140.4491 Red. masses -- 6.9742 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0134 0.1833 165.7554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 2 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 3 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 4 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 5 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 6 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 7 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 8 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 9 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 10 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 11 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 12 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 13 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 14 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 15 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 16 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 17 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 18 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 19 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 20 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 22 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 23 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8560 1175.9757 1195.8860 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4142 112.9489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 5 1 0.02 0.49 -0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 6 1 0.02 -0.49 -0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 7 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 8 1 0.07 -0.13 -0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 9 1 0.06 -0.09 -0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 10 6 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 11 1 0.07 0.13 -0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 12 1 0.06 0.09 -0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 13 1 -0.07 -0.01 0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 14 1 -0.07 0.01 0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 16 1 -0.05 0.15 -0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 18 1 -0.05 -0.15 -0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 19 8 -0.01 0.01 0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 -0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.05 0.00 -0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 23 1 -0.02 0.00 0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 34 35 36 A A A Frequencies -- 1212.2296 1223.0183 1262.4164 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 8 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 9 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 10 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 11 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 12 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 13 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 14 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 15 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 16 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 18 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 19 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1749 1326.5218 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 5 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 8 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 9 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 10 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 11 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 12 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 13 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 14 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 15 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 16 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 17 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 18 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2454 1357.9296 1359.2495 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 2 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 5 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 6 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 7 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 8 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 9 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 10 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 11 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 12 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 13 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 14 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 15 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 16 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 17 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 18 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1700 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 2 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 5 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 6 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 7 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 8 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 9 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 10 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 11 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 12 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 13 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 14 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 15 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 16 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 17 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 18 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9337 1457.1120 1517.7676 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 4 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 8 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 9 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 11 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 12 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 13 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 14 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 15 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 16 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 17 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 19 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1536.8577 1580.6856 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5878 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.42 0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 9 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 10 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.42 -0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 12 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 13 1 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 0.28 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 16 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 23 1 0.00 0.00 0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 52 53 54 A A A Frequencies -- 3017.0864 3042.4283 3046.0015 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7860 1.1426 32.8127 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 8 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 9 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 10 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 11 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 12 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 16 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 17 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 18 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9039 3061.7867 3075.8340 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0162 102.5485 88.4852 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 8 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 9 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 10 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 11 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 12 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 13 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 14 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 16 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 17 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 18 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 23 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 58 59 60 A A A Frequencies -- 3093.4872 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4485 68.3991 10.5905 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 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 8 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 9 1 0.47 0.21 0.30 0.24 0.10 0.15 0.03 0.01 0.02 10 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 11 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 12 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 13 1 0.00 -0.30 0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 14 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2453 3185.5563 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 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 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 884.378711552.736521703.80743 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150378D-76 -76.822816 -176.891072 Total V=0 0.147911D+16 15.169999 34.930214 Vib (Bot) 0.372546D-90 -90.428820 -208.220054 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111676D+01 0.047960 0.110432 Vib (Bot) 3 0.891771D+00 -0.049746 -0.114546 Vib (Bot) 4 0.885553D+00 -0.052785 -0.121543 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062568 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366433D+02 1.563995 3.601232 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172358D+01 0.236432 0.544405 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180974 0.416707 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001308 0.000043613 0.000021204 2 6 0.000001924 -0.000024297 -0.000058613 3 6 0.000002383 0.000024207 -0.000058676 4 6 0.000001181 -0.000043601 0.000021169 5 1 0.000001152 -0.000011015 0.000005522 6 1 0.000001160 0.000010977 0.000005486 7 6 -0.000011496 -0.000032130 0.000011215 8 1 0.000003193 0.000002637 0.000004477 9 1 0.000009748 0.000003236 -0.000003678 10 6 -0.000011602 0.000032169 0.000010944 11 1 0.000003059 -0.000002693 0.000004500 12 1 0.000009873 -0.000003233 -0.000003535 13 1 0.000002378 -0.000015265 0.000005271 14 1 0.000002358 0.000015234 0.000005307 15 6 -0.000056402 -0.000082055 -0.000014345 16 1 -0.000008435 -0.000006853 0.000005188 17 6 -0.000055398 0.000082120 -0.000014461 18 1 -0.000008493 0.000006904 0.000005119 19 8 0.000045661 -0.000012284 0.000043670 20 8 0.000044952 0.000011825 0.000043575 21 6 -0.000004434 0.000000620 -0.000061385 22 1 0.000010074 -0.000000118 -0.000002675 23 1 0.000015853 0.000000003 0.000024719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082120 RMS 0.000026890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066703 RMS 0.000011611 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014883 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A10 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A13 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A27 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D4 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D5 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D6 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D9 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D12 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D13 0.95471 0.00001 0.00000 0.00006 0.00006 0.95477 D14 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D15 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D16 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D17 1.04198 0.00000 0.00000 0.00005 0.00005 1.04203 D18 3.07861 0.00000 0.00000 0.00010 0.00010 3.07871 D19 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D20 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D21 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D22 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D23 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D24 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D25 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D26 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D27 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D28 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D29 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D30 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D31 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D34 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D35 -0.95470 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D36 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D37 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D38 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D39 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D40 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -1.04197 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D43 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D44 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D45 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D46 -1.09629 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D47 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D48 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D49 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D50 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D51 3.10407 0.00000 0.00000 -0.00009 -0.00009 3.10397 D52 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.10974 0.00000 0.00000 -0.00003 -0.00003 2.10971 D55 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D56 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.06903 0.00000 0.00000 0.00004 0.00004 2.06907 D59 2.10439 0.00000 0.00000 0.00002 0.00002 2.10441 D60 -2.06905 0.00000 0.00000 -0.00001 -0.00001 -2.06907 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.12050 0.00000 0.00000 0.00002 0.00002 2.12052 D64 -2.13731 0.00000 0.00000 0.00007 0.00007 -2.13724 D65 -2.12052 0.00000 0.00000 0.00000 0.00000 -2.12052 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 2.02537 0.00000 0.00000 0.00006 0.00006 2.02542 D68 2.13729 0.00000 0.00000 -0.00005 -0.00005 2.13724 D69 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D72 -2.30600 0.00001 0.00000 0.00037 0.00037 -2.30562 D73 -0.22449 0.00000 0.00000 0.00039 0.00039 -0.22410 D74 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D75 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D76 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D77 0.37484 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D78 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D79 2.43386 0.00001 0.00000 -0.00036 -0.00036 2.43351 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D82 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-6.082202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0941 -DE/DX = 0.0 ! ! R14 R(7,10) 1.556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2596 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8345 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.069 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0768 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2598 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8344 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.069 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0767 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5385 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2238 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3727 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8463 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.98 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5383 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.224 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.7504 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2745 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.7506 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5274 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5276 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8076 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7489 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.1266 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2998 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8247 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3727 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9372 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.701 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5402 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1499 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7882 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.701 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3911 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.9706 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2161 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.2899 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.8138 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0683 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -61.0055 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0982 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8493 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.0769 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -60.8193 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7489 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0751 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.876 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.1266 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8246 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7003 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3717 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9382 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7875 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.541 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1491 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9713 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.7002 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3903 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.2905 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.2169 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.8131 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 61.006 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0677 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0976 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.0765 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8498 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 60.8199 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0005 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.879 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5738 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8803 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0008 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5464 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5724 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.5481 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0009 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0005 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.4957 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -122.459 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.4966 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0004 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.0449 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 122.4579 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.0459 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0006 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 106.8092 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -132.124 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -12.8623 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -106.8082 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 12.8634 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 132.125 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 21.4765 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -99.5674 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 139.45 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -21.477 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 99.5668 -DE/DX = 0.0 ! ! 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STARK Job cpu time: 0 days 0 hours 11 minutes 16.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:53:16 2018.