Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1200. 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 25-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g lates t endo_Initial product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60095 -0.67082 1.46968 C 0.72409 -1.30237 0.09881 C 0.72395 1.30233 0.09908 C 0.60105 0.67049 1.46984 H 0.52308 -1.30972 2.33469 H 0.52319 1.30919 2.33499 C -0.42781 -0.77931 -0.80253 H -0.40507 -1.23371 -1.81068 C -0.42786 0.77933 -0.80241 H -0.4049 1.23383 -1.81052 H 0.70678 2.4084 0.14483 H 0.70705 -2.40844 0.14434 C 2.0402 0.77343 -0.53653 H 2.15639 1.16572 -1.56057 H 2.90167 1.1559 0.03915 C 2.04022 -0.77316 -0.5368 H 2.15619 -1.16504 -1.56104 H 2.90186 -1.15582 0.0385 O -1.72268 -1.15208 -0.28313 O -1.72282 1.15205 -0.2833 C -2.32583 -0.00001 0.33526 H -3.38868 0.00015 0.05903 H -2.10741 0.00028 1.41238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3413 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5533 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5544 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5533 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5544 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5586 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1027 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.654 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0131 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3329 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.938 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2196 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2792 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4167 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0199 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.714 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9449 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2202 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2707 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4164 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0225 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7128 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6537 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.333 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0133 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0435 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6764 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6733 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2612 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.8995 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9557 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6766 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0375 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6797 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2579 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9609 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8982 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3591 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2396 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8974 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1799 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8288 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2655 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8993 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3556 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2444 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8258 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2669 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1783 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.876 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8715 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.274 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3075 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7457 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2856 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7286 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0313 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6986 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2838 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6499 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.2963 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7111 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3552 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0139 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9892 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9806 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0052 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2348 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7708 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1441 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.5713 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4343 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5195 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.6 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.3944 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3092 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7422 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2618 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3597 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5488 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.9709 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3493 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1198 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3605 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0179 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6767 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3006 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2668 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7105 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.674 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3487 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7614 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2532 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1637 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4301 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5844 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5051 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3987 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5868 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3237 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2828 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3377 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7584 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9866 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3661 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5378 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3454 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0341 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1302 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0037 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7384 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1127 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7564 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0143 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1345 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.0947 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1631 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0143 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.9078 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1356 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8549 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8913 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.8781 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.1567 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0082 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2329 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4939 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2543 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0132 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.26 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4695 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2894 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0162 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4008 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 138.9317 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -94.1809 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4098 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -138.9556 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 94.1832 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 0.600951 -0.670821 1.469679 2 6 0 0.724094 -1.302366 0.098808 3 6 0 0.723953 1.302331 0.099080 4 6 0 0.601049 0.670486 1.469837 5 1 0 0.523077 -1.309720 2.334688 6 1 0 0.523190 1.309194 2.334988 7 6 0 -0.427807 -0.779314 -0.802526 8 1 0 -0.405070 -1.233714 -1.810677 9 6 0 -0.427858 0.779333 -0.802409 10 1 0 -0.404898 1.233830 -1.810520 11 1 0 0.706778 2.408399 0.144827 12 1 0 0.707047 -2.408442 0.144335 13 6 0 2.040196 0.773433 -0.536533 14 1 0 2.156391 1.165724 -1.560574 15 1 0 2.901674 1.155899 0.039149 16 6 0 2.040218 -0.773160 -0.536802 17 1 0 2.156191 -1.165043 -1.561038 18 1 0 2.901859 -1.155824 0.038496 19 8 0 -1.722676 -1.152077 -0.283127 20 8 0 -1.722821 1.152051 -0.283301 21 6 0 -2.325825 -0.000009 0.335255 22 1 0 -3.388684 0.000152 0.059031 23 1 0 -2.107405 0.000278 1.412377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514365 0.000000 3 C 2.405618 2.604697 0.000000 4 C 1.341307 2.405620 1.514367 0.000000 5 H 1.078191 2.244910 3.443995 2.162236 0.000000 6 H 2.162236 3.443996 2.244914 1.078191 2.618914 7 C 2.496604 1.553339 2.544148 2.885151 3.320786 8 H 3.477019 2.219427 3.369479 3.924287 4.248680 9 C 2.885096 2.544142 1.553344 2.496718 3.887132 10 H 3.924173 3.369339 2.219362 3.477072 4.951114 11 H 3.353808 3.711091 1.107147 2.187961 4.318987 12 H 2.187949 1.107144 3.711087 3.353802 2.457373 13 C 2.860451 2.538646 1.554424 2.471288 3.858120 14 H 3.869719 3.300983 2.196586 3.442055 4.895774 15 H 3.267514 3.284582 2.183461 2.752339 4.123894 16 C 2.471422 1.554426 2.538614 2.860406 3.291666 17 H 3.442132 2.196554 3.300793 3.869604 4.226662 18 H 2.752760 2.183523 3.284733 3.267701 3.309801 19 O 2.950115 2.480956 3.486573 3.434285 3.452711 20 O 3.434489 3.486770 2.481028 2.950554 4.237716 21 C 3.209817 3.324763 3.324607 3.209896 3.718779 22 H 4.284544 4.314288 4.314053 4.284588 4.711290 23 H 2.790851 3.382267 3.381816 2.790735 3.079966 6 7 8 9 10 6 H 0.000000 7 C 3.887191 0.000000 8 H 4.951221 1.106058 0.000000 9 C 3.320919 1.558647 2.251551 0.000000 10 H 4.248796 2.251516 2.467544 1.106066 0.000000 11 H 2.457389 3.513727 4.280793 2.199662 2.537483 12 H 4.318979 2.199658 2.537491 3.513722 4.280657 13 C 3.291501 2.927937 3.410485 2.482341 2.795263 14 H 4.226504 3.322031 3.518656 2.720745 2.574357 15 H 3.309314 3.941942 4.479583 3.454823 3.789560 16 C 3.858076 2.482296 2.795407 2.927829 3.410126 17 H 4.895667 2.720510 2.574314 3.321660 3.517955 18 H 4.124107 3.454816 3.789629 3.941950 4.479280 19 O 4.237487 1.444096 2.018950 2.382552 3.124423 20 O 3.453215 2.382609 3.124295 1.444064 2.018912 21 C 3.718848 2.346132 3.133106 2.346046 3.133156 22 H 4.711298 3.180667 3.730977 3.180518 3.730973 23 H 3.079692 2.886972 3.848215 2.886708 3.848018 11 12 13 14 15 11 H 0.000000 12 H 4.816841 0.000000 13 C 2.217063 3.516418 0.000000 14 H 2.560080 4.216868 1.102748 0.000000 15 H 2.529326 4.187121 1.104461 1.764839 0.000000 16 C 3.516390 2.217079 1.546593 2.195649 2.189770 17 H 4.216665 2.560148 2.195622 2.330767 2.916010 18 H 4.187287 2.529319 2.189784 2.915876 2.311723 19 O 4.331556 2.768525 4.234502 4.695874 5.178342 20 O 2.768511 4.331771 3.790485 4.084103 4.635725 21 C 3.877289 3.877539 4.518890 5.004334 5.361954 22 H 4.751823 4.752222 5.515922 5.893177 6.395682 23 H 3.914761 3.915482 4.647431 5.326975 5.320910 16 17 18 19 20 16 C 0.000000 17 H 1.102761 0.000000 18 H 1.104457 1.764827 0.000000 19 O 3.790422 4.083973 4.635707 0.000000 20 O 4.234520 4.695559 5.178562 2.304128 0.000000 21 C 4.518913 5.004168 5.362150 1.439946 1.439954 22 H 5.515977 5.893042 6.395908 2.054334 2.054060 23 H 4.647610 5.327046 5.321358 2.085827 2.085620 21 22 23 21 C 0.000000 22 H 1.098166 0.000000 23 H 1.099045 1.863658 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 -0.600951 0.670821 1.469679 2 6 0 -0.724094 1.302366 0.098808 3 6 0 -0.723953 -1.302331 0.099080 4 6 0 -0.601049 -0.670486 1.469837 5 1 0 -0.523077 1.309720 2.334688 6 1 0 -0.523190 -1.309194 2.334988 7 6 0 0.427807 0.779314 -0.802526 8 1 0 0.405070 1.233714 -1.810677 9 6 0 0.427858 -0.779333 -0.802409 10 1 0 0.404898 -1.233830 -1.810520 11 1 0 -0.706778 -2.408399 0.144827 12 1 0 -0.707047 2.408442 0.144335 13 6 0 -2.040196 -0.773433 -0.536533 14 1 0 -2.156391 -1.165724 -1.560574 15 1 0 -2.901674 -1.155899 0.039149 16 6 0 -2.040218 0.773160 -0.536802 17 1 0 -2.156191 1.165043 -1.561038 18 1 0 -2.901859 1.155824 0.038496 19 8 0 1.722676 1.152077 -0.283127 20 8 0 1.722821 -1.152051 -0.283301 21 6 0 2.325825 0.000009 0.335255 22 1 0 3.388684 -0.000152 0.059031 23 1 0 2.107405 -0.000278 1.412377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269805 1.1689048 1.0615078 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135632850257 1.267668006619 2.777290997617 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 -1.135632850257 1.267668006619 2.777290997617 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 -1.135632850257 1.267668006619 2.777290997617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135632850257 1.267668006619 2.777290997617 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368339434013 2.461115089691 0.186720244102 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 -1.368339434013 2.461115089691 0.186720244102 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 -1.368339434013 2.461115089691 0.186720244102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368339434013 2.461115089691 0.186720244102 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368072823536 -2.461048899449 0.187234249610 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 -1.368072823536 -2.461048899449 0.187234249610 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 -1.368072823536 -2.461048899449 0.187234249610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368072823536 -2.461048899449 0.187234249610 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.135817961492 -1.267034883509 2.777589574346 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 -1.135817961492 -1.267034883509 2.777589574346 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 -1.135817961492 -1.267034883509 2.777589574346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.135817961492 -1.267034883509 2.777589574346 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.988472356408 2.475012147950 4.411921110098 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 -0.988472356408 2.475012147950 4.411921110098 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.988685735500 -2.474018077637 4.412488027938 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 -0.988685735500 -2.474018077637 4.412488027938 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808438020132 1.472690126790 -1.516554170157 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 0.808438020132 1.472690126790 -1.516554170157 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 0.808438020132 1.472690126790 -1.516554170157 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808438020132 1.472690126790 -1.516554170157 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.765471289294 2.331381680184 -3.421683460751 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 0.765471289294 2.331381680184 -3.421683460751 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808534491365 -1.472725841051 -1.516333072199 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.808534491365 -1.472725841051 -1.516333072199 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.808534491365 -1.472725841051 -1.516333072199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808534491365 -1.472725841051 -1.516333072199 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.765146407114 -2.331600700671 -3.421386773749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.765146407114 -2.331600700671 -3.421386773749 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.335616709647 -4.551214502748 0.273683551011 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 -1.335616709647 -4.551214502748 0.273683551011 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.336125340183 4.551295812890 0.272753805754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.336125340183 4.551295812890 0.272753805754 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.855411650168 -1.461576607613 -1.013900246892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.855411650168 -1.461576607613 -1.013900246892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.855411650168 -1.461576607613 -1.013900246892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.855411650168 -1.461576607613 -1.013900246892 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.074988354218 -2.202899169105 -2.949057285738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.074988354218 -2.202899169105 -2.949057285738 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483369116314 -2.184332655371 0.073981072740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483369116314 -2.184332655371 0.073981072740 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.855453318607 1.461060601424 -1.014408583222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.855453318607 1.461060601424 -1.014408583222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.855453318607 1.461060601424 -1.014408583222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.855453318607 1.461060601424 -1.014408583222 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.074610551352 2.201612140474 -2.949934118664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.074610551352 2.201612140474 -2.949934118664 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483718856846 2.184190709711 0.072747081575 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 -5.483718856846 2.184190709711 0.072747081575 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255385785327 2.177110188352 -0.535032306462 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 3.255385785327 2.177110188352 -0.535032306462 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 3.255385785327 2.177110188352 -0.535032306462 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255385785327 2.177110188352 -0.535032306462 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255659936350 -2.177060706753 -0.535361118809 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 3.255659936350 -2.177060706753 -0.535361118809 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 3.255659936350 -2.177060706753 -0.535361118809 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255659936350 -2.177060706753 -0.535361118809 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.395172283018 0.000017218730 0.633540319044 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 4.395172283018 0.000017218730 0.633540319044 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 4.395172283018 0.000017218730 0.633540319044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.395172283018 0.000017218730 0.633540319044 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.403684710901 -0.000286962259 0.111552607714 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 6.403684710901 -0.000286962259 0.111552607714 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.982418301091 -0.000525146011 2.669005910750 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 3.982418301091 -0.000525146011 2.669005910750 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 673.3913779626 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) = -500.580892335 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06223 -0.97498 -0.86206 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60869 -0.59303 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42454 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37525 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01467 0.07641 0.09035 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16434 0.18111 0.18347 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22512 0.23266 0.23913 Alpha virt. eigenvalues -- 0.25366 0.28707 0.30581 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41240 0.48274 0.50691 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60461 0.61549 0.63632 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68665 0.70674 0.73104 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80415 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85276 0.85969 0.86770 Alpha virt. eigenvalues -- 0.88537 0.89106 0.90076 0.91519 0.93340 Alpha virt. eigenvalues -- 0.94733 0.95283 0.97222 0.98331 1.01665 Alpha virt. eigenvalues -- 1.06267 1.10888 1.11573 1.14434 1.17301 Alpha virt. eigenvalues -- 1.19065 1.21363 1.26269 1.28303 1.30346 Alpha virt. eigenvalues -- 1.39415 1.39421 1.47810 1.48995 1.50922 Alpha virt. eigenvalues -- 1.58528 1.62195 1.64346 1.68475 1.70445 Alpha virt. eigenvalues -- 1.70813 1.71069 1.74896 1.75289 1.76026 Alpha virt. eigenvalues -- 1.80418 1.82715 1.83030 1.86333 1.86750 Alpha virt. eigenvalues -- 1.92175 1.95438 1.96246 1.96579 1.98464 Alpha virt. eigenvalues -- 2.02641 2.03326 2.05959 2.06112 2.10108 Alpha virt. eigenvalues -- 2.10349 2.13532 2.20949 2.21995 2.22749 Alpha virt. eigenvalues -- 2.24040 2.27071 2.29005 2.30058 2.36056 Alpha virt. eigenvalues -- 2.39370 2.40478 2.43587 2.43877 2.46797 Alpha virt. eigenvalues -- 2.47787 2.54221 2.59415 2.61430 2.65742 Alpha virt. eigenvalues -- 2.66301 2.69372 2.69576 2.70085 2.74811 Alpha virt. eigenvalues -- 2.77582 2.84216 2.86889 2.89208 2.92708 Alpha virt. eigenvalues -- 2.97419 3.13480 4.00065 4.17348 4.18047 Alpha virt. eigenvalues -- 4.26863 4.30016 4.42950 4.43188 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71899 4.98235 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00000 -0.00001 -0.00006 -0.00012 0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00028 0.00057 3 2PX 0.00004 0.00000 -0.00006 0.00000 -0.00004 4 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 5 2PZ -0.00002 0.00001 0.00002 0.00017 -0.00024 6 3S -0.00001 0.00029 0.00100 0.00000 -0.00293 7 3PX -0.00001 0.00004 0.00004 -0.00002 -0.00005 8 3PY 0.00002 -0.00009 0.00010 -0.00047 0.00225 9 3PZ -0.00007 -0.00018 -0.00053 -0.00040 0.00102 10 4XX 0.00003 -0.00003 -0.00011 -0.00009 0.00016 11 4YY 0.00003 -0.00002 -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 -0.00007 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 0.00136 -0.00130 17 2S 0.00009 0.00002 0.00020 -0.00024 0.00046 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 0.00352 -0.00602 22 3PX -0.00037 -0.00016 -0.00021 0.00185 -0.00273 23 3PY 0.00011 0.00012 0.00075 -0.00051 0.00162 24 3PZ -0.00020 -0.00016 -0.00046 -0.00055 0.00019 25 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 26 4YY 0.00003 0.00000 0.00002 -0.00013 0.00021 27 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 28 4XY 0.00003 0.00001 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 0.00000 0.00002 0.00005 0.00132 0.00134 32 2S -0.00001 0.00009 0.00020 -0.00023 -0.00047 33 2PX -0.00001 0.00007 -0.00003 -0.00007 0.00021 34 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 36 3S -0.00013 0.00004 -0.00135 0.00335 0.00612 37 3PX 0.00001 -0.00040 -0.00021 0.00177 0.00279 38 3PY -0.00007 -0.00015 -0.00074 0.00046 0.00163 39 3PZ -0.00007 -0.00025 -0.00046 -0.00054 -0.00020 40 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00013 41 4YY -0.00002 0.00003 0.00002 -0.00012 -0.00021 42 4ZZ 0.00000 0.00003 0.00004 -0.00024 -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 -0.00002 0.00000 -0.00006 -0.00012 -0.00021 47 2S -0.00005 -0.00005 -0.00013 -0.00026 -0.00058 48 2PX -0.00002 0.00003 -0.00006 -0.00001 0.00004 49 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 50 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00024 51 3S 0.00027 0.00011 0.00100 -0.00009 0.00293 52 3PX 0.00004 0.00001 0.00004 -0.00002 0.00005 53 3PY 0.00009 0.00002 -0.00010 0.00040 0.00226 54 3PZ -0.00014 -0.00014 -0.00053 -0.00037 -0.00103 55 4XX -0.00004 0.00001 -0.00011 -0.00009 -0.00017 56 4YY -0.00003 0.00002 -0.00005 -0.00008 -0.00020 57 4ZZ -0.00003 0.00001 -0.00002 -0.00008 -0.00015 58 4XY 0.00001 -0.00001 -0.00001 0.00006 0.00009 59 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 60 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00007 61 5 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 62 2S 0.00006 0.00007 0.00000 0.00028 -0.00061 63 6 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 64 2S 0.00004 0.00008 0.00000 0.00026 0.00062 65 7 C 1S 0.00000 -0.00001 -0.00021 0.71209 -0.69260 66 2S 0.00015 0.00007 -0.00042 0.03557 -0.03594 67 2PX 0.00031 0.00003 -0.00001 0.00037 -0.00024 68 2PY 0.00013 0.00003 0.00015 -0.00010 -0.00003 69 2PZ 0.00012 0.00000 -0.00003 0.00039 -0.00045 70 3S -0.00190 -0.00009 0.00126 -0.01100 0.02542 71 3PX -0.00150 0.00012 0.00063 0.00022 0.00001 72 3PY -0.00043 -0.00017 -0.00049 -0.00066 -0.00485 73 3PZ -0.00036 0.00017 0.00088 -0.00165 0.00467 74 4XX 0.00024 0.00001 0.00008 -0.00621 0.00576 75 4YY 0.00009 -0.00004 -0.00008 -0.00647 0.00568 76 4ZZ 0.00006 -0.00001 -0.00008 -0.00615 0.00560 77 4XY 0.00009 0.00003 -0.00004 0.00005 0.00001 78 4XZ 0.00008 0.00001 0.00013 0.00006 -0.00004 79 4YZ 0.00005 0.00002 -0.00001 -0.00012 -0.00001 80 8 H 1S 0.00011 0.00003 0.00005 -0.00019 -0.00013 81 2S 0.00005 0.00009 0.00024 0.00152 -0.00095 82 9 C 1S -0.00001 0.00000 -0.00021 0.69224 0.71244 83 2S 0.00000 0.00016 -0.00042 0.03454 0.03693 84 2PX -0.00009 0.00030 -0.00001 0.00037 0.00025 85 2PY 0.00002 -0.00013 -0.00015 0.00010 -0.00003 86 2PZ -0.00005 0.00011 -0.00003 0.00038 0.00046 87 3S 0.00068 -0.00178 0.00127 -0.01028 -0.02572 88 3PX 0.00072 -0.00132 0.00063 0.00022 0.00000 89 3PY -0.00002 0.00047 0.00049 0.00079 -0.00483 90 3PZ 0.00030 -0.00026 0.00088 -0.00152 -0.00472 91 4XX -0.00009 0.00022 0.00008 -0.00605 -0.00594 92 4YY -0.00007 0.00006 -0.00008 -0.00631 -0.00586 93 4ZZ -0.00003 0.00005 -0.00008 -0.00599 -0.00578 94 4XY 0.00001 -0.00010 0.00004 -0.00005 0.00001 95 4XZ -0.00002 0.00007 0.00013 0.00006 0.00004 96 4YZ 0.00000 -0.00005 0.00001 0.00012 -0.00001 97 10 H 1S -0.00002 0.00011 0.00005 -0.00020 0.00013 98 2S 0.00006 0.00009 0.00024 0.00149 0.00100 99 11 H 1S -0.00001 0.00002 0.00001 -0.00017 -0.00015 100 2S -0.00001 -0.00007 -0.00021 0.00004 0.00002 101 12 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 102 2S -0.00006 -0.00003 -0.00021 0.00004 -0.00002 103 13 C 1S -0.00001 0.00003 -0.00001 -0.00007 -0.00007 104 2S -0.00004 0.00014 -0.00005 -0.00016 -0.00019 105 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 106 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 107 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 108 3S 0.00029 -0.00076 0.00020 0.00044 0.00043 109 3PX 0.00022 -0.00045 0.00024 0.00039 0.00083 110 3PY 0.00011 0.00002 0.00011 -0.00008 -0.00040 111 3PZ -0.00009 0.00008 -0.00002 -0.00038 -0.00080 112 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 113 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 114 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 115 4XY 0.00001 0.00001 0.00001 -0.00002 0.00003 116 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 118 14 H 1S -0.00003 0.00006 -0.00003 -0.00005 -0.00010 119 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 120 15 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 121 2S 0.00008 -0.00012 0.00009 0.00040 0.00060 122 16 C 1S 0.00003 0.00001 -0.00001 -0.00007 0.00007 123 2S 0.00014 0.00002 -0.00005 -0.00017 0.00019 124 2PX 0.00004 0.00001 0.00001 -0.00011 0.00014 125 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 126 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 127 3S -0.00082 -0.00004 0.00020 0.00046 -0.00042 128 3PX -0.00050 0.00002 0.00024 0.00042 -0.00082 129 3PY 0.00003 -0.00011 -0.00011 0.00009 -0.00040 130 3PZ 0.00011 -0.00005 -0.00002 -0.00041 0.00079 131 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 132 4YY 0.00005 0.00002 -0.00002 -0.00005 0.00008 133 4ZZ 0.00005 0.00002 -0.00001 -0.00005 0.00008 134 4XY -0.00001 -0.00002 -0.00001 0.00002 0.00003 135 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 136 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 137 17 H 1S 0.00007 0.00000 -0.00003 -0.00005 0.00010 138 2S 0.00005 0.00001 0.00000 -0.00037 0.00049 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 140 2S -0.00014 0.00002 0.00009 0.00042 -0.00059 141 19 O 1S 0.97123 0.20541 -0.00010 -0.00007 0.00018 142 2S 0.02514 0.00536 -0.00015 -0.00013 0.00066 143 2PX -0.00033 -0.00007 -0.00009 0.00008 -0.00006 144 2PY -0.00077 -0.00014 0.00002 0.00000 -0.00002 145 2PZ 0.00011 0.00004 -0.00005 0.00006 0.00001 146 3S 0.01285 0.00269 0.00201 0.00130 -0.00546 147 3PX -0.00040 0.00004 0.00064 -0.00062 0.00150 148 3PY -0.00040 -0.00022 -0.00003 0.00033 0.00064 149 3PZ -0.00010 -0.00001 0.00033 -0.00035 0.00000 150 4XX -0.00805 -0.00168 -0.00025 -0.00037 0.00055 151 4YY -0.00808 -0.00176 -0.00052 -0.00005 0.00048 152 4ZZ -0.00803 -0.00169 -0.00010 -0.00018 0.00040 153 4XY 0.00000 -0.00001 0.00015 -0.00008 0.00009 154 4XZ -0.00002 -0.00003 -0.00016 -0.00020 0.00026 155 4YZ 0.00003 0.00000 0.00023 0.00000 0.00009 156 20 O 1S -0.20541 0.97123 -0.00010 -0.00006 -0.00019 157 2S -0.00528 0.02516 -0.00015 -0.00011 -0.00066 158 2PX 0.00007 -0.00033 -0.00009 0.00008 0.00006 159 2PY -0.00018 0.00076 -0.00002 0.00000 -0.00002 160 2PZ -0.00001 0.00012 -0.00005 0.00006 -0.00001 161 3S -0.00274 0.01284 0.00201 0.00114 0.00550 162 3PX 0.00020 -0.00035 0.00064 -0.00058 -0.00152 163 3PY 0.00004 0.00045 0.00003 -0.00035 0.00063 164 3PZ 0.00003 -0.00010 0.00033 -0.00035 -0.00001 165 4XX 0.00172 -0.00804 -0.00025 -0.00035 -0.00056 166 4YY 0.00166 -0.00810 -0.00052 -0.00003 -0.00048 167 4ZZ 0.00170 -0.00802 -0.00010 -0.00017 -0.00041 168 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 169 4XZ -0.00002 -0.00004 -0.00016 -0.00019 -0.00027 170 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 171 21 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 172 2S 0.00018 0.00028 0.04861 -0.00070 -0.00001 173 2PX -0.00009 -0.00014 -0.00070 0.00006 0.00000 174 2PY 0.00034 -0.00022 0.00000 0.00000 0.00018 175 2PZ -0.00012 -0.00018 -0.00055 -0.00008 0.00000 176 3S -0.00160 -0.00247 -0.01442 0.00287 0.00004 177 3PX 0.00031 0.00048 0.00115 -0.00176 -0.00003 178 3PY -0.00093 0.00060 0.00000 0.00000 0.00002 179 3PZ 0.00043 0.00066 0.00023 -0.00023 0.00000 180 4XX 0.00007 0.00010 -0.00870 0.00004 0.00000 181 4YY 0.00022 0.00034 -0.00876 -0.00007 0.00000 182 4ZZ 0.00007 0.00011 -0.00873 -0.00012 0.00000 183 4XY -0.00012 0.00008 0.00000 0.00000 -0.00001 184 4XZ 0.00005 0.00008 -0.00003 0.00019 0.00000 185 4YZ -0.00015 0.00010 0.00000 0.00000 0.00002 186 22 H 1S 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0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71777 174 2PY 0.52614 175 2PZ 0.72060 176 3S 0.46065 177 3PX 0.23971 178 3PY 0.11450 179 3PZ 0.23546 180 4XX 0.01268 181 4YY 0.00214 182 4ZZ 0.01379 183 4XY 0.01654 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53927 187 2S 0.31521 188 23 H 1S 0.53952 189 2S 0.32553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947536 0.358601 -0.042527 0.660098 0.369107 -0.046769 2 C 0.358601 5.078272 0.006083 -0.042525 -0.044140 0.005175 3 C -0.042527 0.006083 5.078355 0.358585 0.005175 -0.044141 4 C 0.660098 -0.042525 0.358585 4.947578 -0.046770 0.369103 5 H 0.369107 -0.044140 0.005175 -0.046770 0.589135 -0.006063 6 H -0.046769 0.005175 -0.044141 0.369103 -0.006063 0.589137 7 C -0.026563 0.340605 -0.047071 -0.027345 0.002319 0.000099 8 H 0.005470 -0.057027 0.002812 0.000678 -0.000168 0.000017 9 C -0.027342 -0.047082 0.340602 -0.026552 0.000099 0.002318 10 H 0.000678 0.002812 -0.057039 0.005470 0.000017 -0.000168 11 H 0.005950 0.000119 0.369023 -0.036212 -0.000128 -0.005896 12 H -0.036212 0.369022 0.000119 0.005950 -0.005897 -0.000128 13 C -0.031493 -0.043302 0.324290 -0.031775 -0.000074 0.003129 14 H 0.000990 0.001163 -0.035457 0.005333 0.000019 -0.000189 15 H 0.002186 0.001582 -0.025617 -0.004832 -0.000019 0.000596 16 C -0.031772 0.324333 -0.043313 -0.031487 0.003128 -0.000074 17 H 0.005333 -0.035464 0.001162 0.000990 -0.000189 0.000019 18 H -0.004828 -0.025611 0.001586 0.002184 0.000595 -0.000019 19 O 0.005848 -0.050813 0.000024 -0.001081 0.000197 -0.000030 20 O -0.001081 0.000029 -0.050806 0.005844 -0.000030 0.000197 21 C -0.000440 -0.000433 -0.000436 -0.000439 -0.000156 -0.000156 22 H 0.000435 -0.000393 -0.000392 0.000434 -0.000003 -0.000003 23 H 0.001986 0.002876 0.002877 0.001991 0.000417 0.000418 7 8 9 10 11 12 1 C -0.026563 0.005470 -0.027342 0.000678 0.005950 -0.036212 2 C 0.340605 -0.057027 -0.047082 0.002812 0.000119 0.369022 3 C -0.047071 0.002812 0.340602 -0.057039 0.369023 0.000119 4 C -0.027345 0.000678 -0.026552 0.005470 -0.036212 0.005950 5 H 0.002319 -0.000168 0.000099 0.000017 -0.000128 -0.005897 6 H 0.000099 0.000017 0.002318 -0.000168 -0.005896 -0.000128 7 C 4.900711 0.365947 0.324443 -0.032262 0.005011 -0.035646 8 H 0.365947 0.615761 -0.032260 -0.004910 -0.000145 -0.003872 9 C 0.324443 -0.032260 4.900648 0.365952 -0.035651 0.005010 10 H -0.032262 -0.004910 0.365952 0.615786 -0.003872 -0.000145 11 H 0.005011 -0.000145 -0.035651 -0.003872 0.605004 0.000002 12 H -0.035646 -0.003872 0.005010 -0.000145 0.000002 0.605003 13 C -0.015260 0.000281 -0.036220 0.000327 -0.035475 0.005142 14 H 0.001407 -0.000351 -0.004648 0.005102 -0.001912 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002446 -0.000131 16 C -0.036231 0.000326 -0.015260 0.000281 0.005143 -0.035478 17 H -0.004649 0.005103 0.001407 -0.000351 -0.000145 -0.001910 18 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002447 19 O 0.239120 -0.042974 -0.036107 0.002222 -0.000059 0.000564 20 O -0.036110 0.002221 0.239151 -0.042979 0.000564 -0.000059 21 C -0.054746 0.006333 -0.054738 0.006336 -0.000358 -0.000357 22 H 0.003497 0.000139 0.003501 0.000139 -0.000002 -0.000002 23 H 0.000781 -0.000474 0.000774 -0.000474 0.000106 0.000105 13 14 15 16 17 18 1 C -0.031493 0.000990 0.002186 -0.031772 0.005333 -0.004828 2 C -0.043302 0.001163 0.001582 0.324333 -0.035464 -0.025611 3 C 0.324290 -0.035457 -0.025617 -0.043313 0.001162 0.001586 4 C -0.031775 0.005333 -0.004832 -0.031487 0.000990 0.002184 5 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000595 6 H 0.003129 -0.000189 0.000596 -0.000074 0.000019 -0.000019 7 C -0.015260 0.001407 0.000212 -0.036231 -0.004649 0.003855 8 H 0.000281 -0.000351 0.000020 0.000326 0.005103 -0.000217 9 C -0.036220 -0.004648 0.003856 -0.015260 0.001407 0.000212 10 H 0.000327 0.005102 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035475 -0.001912 -0.002446 0.005143 -0.000145 -0.000131 12 H 0.005142 -0.000145 -0.000131 -0.035478 -0.001910 -0.002447 13 C 5.119600 0.360636 0.365776 0.350654 -0.033267 -0.031502 14 H 0.360636 0.608069 -0.037343 -0.033264 -0.008948 0.004490 15 H 0.365776 -0.037343 0.590338 -0.031502 0.004491 -0.010913 16 C 0.350654 -0.033264 -0.031502 5.119572 0.360640 0.365777 17 H -0.033267 -0.008948 0.004491 0.360640 0.608079 -0.037345 18 H -0.031502 0.004490 -0.010913 0.365777 -0.037345 0.590328 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002984 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 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005848 -0.001081 -0.000440 0.000435 0.001986 2 C -0.050813 0.000029 -0.000433 -0.000393 0.002876 3 C 0.000024 -0.050806 -0.000436 -0.000392 0.002877 4 C -0.001081 0.005844 -0.000439 0.000434 0.001991 5 H 0.000197 -0.000030 -0.000156 -0.000003 0.000417 6 H -0.000030 0.000197 -0.000156 -0.000003 0.000418 7 C 0.239120 -0.036110 -0.054746 0.003497 0.000781 8 H -0.042974 0.002221 0.006333 0.000139 -0.000474 9 C -0.036107 0.239151 -0.054738 0.003501 0.000774 10 H 0.002222 -0.042979 0.006336 0.000139 -0.000474 11 H -0.000059 0.000564 -0.000358 -0.000002 0.000106 12 H 0.000564 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276350 -0.048550 0.254624 -0.033377 -0.049097 20 O -0.048550 8.276403 0.254568 -0.033390 -0.049108 21 C 0.254624 0.254568 4.664926 0.363686 0.353337 22 H -0.033377 -0.033390 0.363686 0.608222 -0.058039 23 H -0.049097 -0.049108 0.353337 -0.058039 0.656789 Mulliken charges: 1 1 C -0.115193 2 C -0.143881 3 C -0.143894 4 C -0.115220 5 H 0.133430 6 H 0.133430 7 C 0.127879 8 H 0.137290 9 C 0.127886 10 H 0.137276 11 H 0.131512 12 H 0.131513 13 C -0.274504 14 H 0.134997 15 H 0.144022 16 C -0.274510 17 H 0.134995 18 H 0.144024 19 O -0.520058 20 O -0.520059 21 C 0.208587 22 H 0.145521 23 H 0.134957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018238 2 C -0.012368 3 C -0.012383 4 C 0.018209 7 C 0.265169 9 C 0.265162 13 C 0.004515 16 C 0.004509 19 O -0.520058 20 O -0.520059 21 C 0.489066 Electronic spatial extent (au): = 1341.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1970 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1502 YY= -66.7147 ZZ= -61.9962 XY= -0.0002 XZ= 2.0714 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1965 YY= -1.7610 ZZ= 2.9575 XY= -0.0002 XZ= 2.0714 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7962 YYY= 0.0013 ZZZ= -1.9809 XYY= -6.9852 XXY= -0.0002 XXZ= 3.6005 XZZ= 5.4076 YZZ= -0.0002 YYZ= 1.8661 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8515 YYYY= -449.8651 ZZZZ= -349.8752 XXXY= -0.0054 XXXZ= 5.3528 YYYX= -0.0025 YYYZ= 0.0015 ZZZX= -2.1480 ZZZY= -0.0015 XXYY= -251.4344 XXZZ= -221.3430 YYZZ= -127.8382 XXYZ= -0.0028 YYXZ= -1.2565 ZZXY= 0.0023 N-N= 6.733913779626D+02 E-N=-2.512001402581D+03 KE= 4.958020257565D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143381 29.026946 2 O -19.143371 29.026880 3 O -10.270610 15.889597 4 O -10.239834 15.887618 5 O -10.239655 15.895892 6 O -10.194632 15.894907 7 O -10.194605 15.886158 8 O -10.189202 15.882905 9 O -10.189011 15.889559 10 O -10.184169 15.875331 11 O -10.183333 15.888554 12 O -1.062227 2.255742 13 O -0.974982 2.721658 14 O -0.862056 1.367263 15 O -0.749311 1.502975 16 O -0.749023 1.588114 17 O -0.740846 1.500460 18 O -0.635667 1.702848 19 O -0.608694 1.633294 20 O -0.593029 1.371611 21 O -0.591992 1.505021 22 O -0.525709 0.966554 23 O -0.496538 1.162426 24 O -0.496069 1.535493 25 O -0.476892 1.404476 26 O -0.461093 1.153863 27 O -0.430332 1.516201 28 O -0.424538 1.176333 29 O -0.412455 1.269300 30 O -0.399785 1.305188 31 O -0.388175 1.491442 32 O -0.380021 1.268885 33 O -0.375248 1.496233 34 O -0.349131 1.575729 35 O -0.341698 1.545688 36 O -0.317013 2.237447 37 O -0.306493 1.454316 38 O -0.304419 1.567186 39 O -0.263327 1.625499 40 O -0.254033 2.189602 41 O -0.232312 1.765819 42 V 0.014668 1.386279 43 V 0.076413 0.914645 44 V 0.090353 1.350589 45 V 0.118445 0.915363 46 V 0.120891 1.818835 47 V 0.138035 1.108931 48 V 0.138630 1.076067 49 V 0.140884 1.173729 50 V 0.159236 1.440316 51 V 0.160341 1.268268 52 V 0.164337 1.640032 53 V 0.181112 1.309727 54 V 0.183471 1.195400 55 V 0.193288 1.293693 56 V 0.202986 1.864890 57 V 0.209752 1.605634 58 V 0.220301 1.616350 59 V 0.225122 1.275684 60 V 0.232655 2.130350 61 V 0.239134 1.404263 62 V 0.253663 1.723379 63 V 0.287066 2.018539 64 V 0.305808 2.090242 65 V 0.343187 1.933218 66 V 0.408002 2.414422 67 V 0.412399 1.913887 68 V 0.482741 1.607509 69 V 0.506909 2.122313 70 V 0.526595 1.947260 71 V 0.533432 1.863152 72 V 0.535174 2.535631 73 V 0.560509 2.156227 74 V 0.565116 2.152493 75 V 0.580663 1.930316 76 V 0.598612 2.466482 77 V 0.604606 2.212118 78 V 0.615487 2.524551 79 V 0.636322 2.137454 80 V 0.642305 2.751863 81 V 0.655598 2.567076 82 V 0.685598 2.595600 83 V 0.686645 2.198550 84 V 0.706740 2.310231 85 V 0.731036 2.093416 86 V 0.748721 2.239084 87 V 0.792503 2.422612 88 V 0.804154 2.458812 89 V 0.819117 2.390465 90 V 0.821408 2.793007 91 V 0.840746 2.596850 92 V 0.842281 2.616896 93 V 0.850306 2.702168 94 V 0.852762 2.619161 95 V 0.859694 2.396146 96 V 0.867700 2.727312 97 V 0.885372 2.435856 98 V 0.891056 2.855481 99 V 0.900759 2.620535 100 V 0.915187 2.574176 101 V 0.933395 2.636969 102 V 0.947332 2.710668 103 V 0.952835 2.742719 104 V 0.972221 2.646129 105 V 0.983310 2.472474 106 V 1.016654 2.588749 107 V 1.062665 2.432121 108 V 1.108880 2.953009 109 V 1.115732 2.581807 110 V 1.144340 2.618343 111 V 1.173008 2.460622 112 V 1.190645 2.700325 113 V 1.213627 2.298550 114 V 1.262691 2.375920 115 V 1.283031 2.652980 116 V 1.303456 2.449073 117 V 1.394148 2.986191 118 V 1.394209 2.855626 119 V 1.478103 2.625359 120 V 1.489951 2.640457 121 V 1.509216 2.693432 122 V 1.585283 2.838603 123 V 1.621945 2.816937 124 V 1.643455 2.805895 125 V 1.684749 2.915523 126 V 1.704449 2.920863 127 V 1.708132 3.023103 128 V 1.710689 3.001018 129 V 1.748961 3.081575 130 V 1.752893 3.012566 131 V 1.760258 3.012013 132 V 1.804179 3.119826 133 V 1.827150 3.128751 134 V 1.830303 3.007277 135 V 1.863332 3.133787 136 V 1.867497 3.528878 137 V 1.921747 3.403151 138 V 1.954377 3.383388 139 V 1.962459 3.270812 140 V 1.965789 3.690001 141 V 1.984638 3.643711 142 V 2.026412 3.627101 143 V 2.033264 3.577578 144 V 2.059588 3.697364 145 V 2.061119 3.435292 146 V 2.101083 3.471482 147 V 2.103488 3.448356 148 V 2.135322 3.676587 149 V 2.209492 3.850407 150 V 2.219947 3.608282 151 V 2.227487 3.694151 152 V 2.240404 3.929216 153 V 2.270709 3.666074 154 V 2.290055 3.603361 155 V 2.300577 3.685686 156 V 2.360561 3.795215 157 V 2.393700 3.832403 158 V 2.404775 3.767324 159 V 2.435872 3.868690 160 V 2.438769 3.878732 161 V 2.467971 3.905426 162 V 2.477873 3.933264 163 V 2.542213 4.019808 164 V 2.594146 4.087570 165 V 2.614301 4.249950 166 V 2.657422 4.208724 167 V 2.663008 4.129184 168 V 2.693720 4.168729 169 V 2.695756 4.199988 170 V 2.700849 4.188534 171 V 2.748108 4.371909 172 V 2.775825 4.305714 173 V 2.842160 4.448492 174 V 2.868895 4.656640 175 V 2.892077 4.605580 176 V 2.927076 4.640301 177 V 2.974193 4.520270 178 V 3.134805 5.056726 179 V 4.000645 10.711163 180 V 4.173484 10.585936 181 V 4.180471 10.210019 182 V 4.268631 10.215867 183 V 4.300156 10.339408 184 V 4.429499 10.540469 185 V 4.431877 10.745994 186 V 4.564319 10.571649 187 V 4.566295 10.657471 188 V 4.718987 11.136068 189 V 4.982351 11.915050 Total kinetic energy from orbitals= 4.958020257565D+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 -0.000455031 0.002950872 -0.006776969 2 6 0.001078206 -0.001566035 -0.004355176 3 6 0.001099305 0.001571094 -0.004344467 4 6 -0.000508062 -0.002949756 -0.006783755 5 1 -0.000517292 0.000140679 0.007325319 6 1 -0.000518222 -0.000142059 0.007326169 7 6 -0.013454302 -0.006328103 0.003753170 8 1 0.006648822 0.005520841 0.005092559 9 6 -0.013426462 0.006345156 0.003720371 10 1 0.006646575 -0.005521134 0.005096580 11 1 -0.000201409 -0.008758441 -0.001309180 12 1 -0.000201246 0.008756968 -0.001308637 13 6 0.008743208 0.008335494 -0.000707270 14 1 -0.001666616 -0.000837089 0.002906885 15 1 -0.005088143 -0.001273542 -0.003088515 16 6 0.008744545 -0.008336911 -0.000723664 17 1 -0.001666490 0.000834711 0.002915093 18 1 -0.005089835 0.001274655 -0.003080816 19 8 -0.002090233 0.012028828 0.005410283 20 8 -0.002050722 -0.012031107 0.005391943 21 6 0.020203152 0.000038473 -0.023182809 22 1 0.001496146 -0.000027351 0.008223521 23 1 -0.007725895 -0.000026243 -0.001500634 ------------------------------------------------------------------- Cartesian Forces: Max 0.023182809 RMS 0.006499958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014020670 RMS 0.002960998 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 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04521 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20528 0.23538 0.24172 Eigenvalues --- 0.25534 0.25752 0.27093 0.27429 0.28073 Eigenvalues --- 0.30086 0.32904 0.32904 0.33020 0.33021 Eigenvalues --- 0.33194 0.33194 0.33379 0.33380 0.33788 Eigenvalues --- 0.33886 0.35836 0.36040 0.36214 0.36214 Eigenvalues --- 0.39002 0.39091 0.50969 RFO step: Lambda=-7.59800532D-03 EMin= 3.63917462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03176537 RMS(Int)= 0.00079307 Iteration 2 RMS(Cart)= 0.00076199 RMS(Int)= 0.00031417 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 -0.00008 0.00000 -0.00164 -0.00177 2.85996 R2 2.53470 -0.00467 0.00000 -0.00991 -0.01024 2.52447 R3 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R4 2.93539 -0.00286 0.00000 -0.01032 -0.01020 2.92518 R5 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R6 2.93744 0.00092 0.00000 0.00468 0.00467 2.94211 R7 2.86174 -0.00009 0.00000 -0.00164 -0.00177 2.85997 R8 2.93539 -0.00286 0.00000 -0.01034 -0.01022 2.92517 R9 2.09220 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R10 2.93743 0.00092 0.00000 0.00470 0.00469 2.94213 R11 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R12 2.09015 -0.00677 0.00000 -0.02005 -0.02005 2.07010 R13 2.94542 -0.00408 0.00000 -0.01626 -0.01609 2.92933 R14 2.72895 -0.00609 0.00000 -0.01552 -0.01556 2.71338 R15 2.09016 -0.00678 0.00000 -0.02006 -0.02006 2.07010 R16 2.72889 -0.00610 0.00000 -0.01552 -0.01557 2.71332 R17 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R18 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R19 2.92264 0.00291 0.00000 0.01419 0.01417 2.93681 R20 2.08392 -0.00318 0.00000 -0.00931 -0.00931 2.07460 R21 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R22 2.72110 -0.01402 0.00000 -0.03416 -0.03401 2.68709 R23 2.72112 -0.01398 0.00000 -0.03406 -0.03392 2.68720 R24 2.07523 -0.00352 0.00000 -0.01015 -0.01015 2.06508 R25 2.07689 -0.00301 0.00000 -0.00870 -0.00870 2.06819 A1 2.00109 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A2 2.07717 0.00460 0.00000 0.03010 0.03008 2.10725 A3 2.20493 -0.00450 0.00000 -0.02417 -0.02419 2.18074 A4 1.90133 -0.00120 0.00000 0.00085 0.00091 1.90224 A5 1.95860 0.00058 0.00000 0.00290 0.00281 1.96141 A6 1.87237 0.00145 0.00000 0.01379 0.01380 1.88617 A7 1.92714 -0.00051 0.00000 -0.01244 -0.01251 1.91462 A8 1.85040 0.00146 0.00000 0.00686 0.00675 1.85715 A9 1.94978 -0.00169 0.00000 -0.01090 -0.01088 1.93890 A10 1.90145 -0.00120 0.00000 0.00077 0.00083 1.90228 A11 1.95861 0.00057 0.00000 0.00290 0.00281 1.96142 A12 1.87223 0.00146 0.00000 0.01389 0.01390 1.88613 A13 1.92713 -0.00051 0.00000 -0.01245 -0.01253 1.91460 A14 1.85044 0.00146 0.00000 0.00682 0.00672 1.85716 A15 1.94976 -0.00169 0.00000 -0.01087 -0.01085 1.93891 A16 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A17 2.20493 -0.00450 0.00000 -0.02417 -0.02419 2.18074 A18 2.07717 0.00460 0.00000 0.03010 0.03008 2.10726 A19 1.95553 -0.00291 0.00000 -0.03965 -0.04109 1.91444 A20 1.91422 0.00013 0.00000 -0.00342 -0.00353 1.91068 A21 1.94907 0.00290 0.00000 0.03651 0.03641 1.98548 A22 1.99423 -0.00025 0.00000 -0.02975 -0.03106 1.96318 A23 1.81339 0.00195 0.00000 0.04142 0.04220 1.85559 A24 1.83182 -0.00144 0.00000 0.00250 0.00226 1.83408 A25 1.91422 0.00014 0.00000 -0.00342 -0.00353 1.91069 A26 1.95542 -0.00291 0.00000 -0.03960 -0.04104 1.91439 A27 1.94918 0.00290 0.00000 0.03646 0.03636 1.98554 A28 1.99418 -0.00025 0.00000 -0.02968 -0.03099 1.96318 A29 1.83191 -0.00146 0.00000 0.00238 0.00214 1.83405 A30 1.81337 0.00195 0.00000 0.04146 0.04224 1.85560 A31 1.92613 -0.00037 0.00000 -0.01059 -0.01063 1.91549 A32 1.90659 0.00020 0.00000 0.00161 0.00166 1.90825 A33 1.91807 -0.00160 0.00000 -0.01077 -0.01078 1.90729 A34 1.85319 -0.00005 0.00000 0.00519 0.00515 1.85834 A35 1.93433 0.00067 0.00000 0.00215 0.00203 1.93636 A36 1.92450 0.00121 0.00000 0.01308 0.01302 1.93752 A37 1.91810 -0.00159 0.00000 -0.01078 -0.01079 1.90731 A38 1.92607 -0.00037 0.00000 -0.01058 -0.01063 1.91544 A39 1.90667 0.00020 0.00000 0.00156 0.00162 1.90829 A40 1.93428 0.00068 0.00000 0.00220 0.00208 1.93635 A41 1.92452 0.00121 0.00000 0.01306 0.01300 1.93752 A42 1.85316 -0.00005 0.00000 0.00521 0.00517 1.85833 A43 1.90025 -0.00076 0.00000 -0.01079 -0.01056 1.88969 A44 1.90017 -0.00076 0.00000 -0.01073 -0.01049 1.88967 A45 1.85483 0.00461 0.00000 0.02645 0.02613 1.88096 A46 1.87287 0.00099 0.00000 0.01686 0.01618 1.88905 A47 1.91542 0.00085 0.00000 0.00893 0.00864 1.92407 A48 1.87249 0.00104 0.00000 0.01726 0.01659 1.88908 A49 1.91513 0.00089 0.00000 0.00930 0.00902 1.92415 A50 2.02513 -0.00736 0.00000 -0.07065 -0.07063 1.95450 D1 -0.98958 -0.00082 0.00000 -0.00786 -0.00789 -0.99747 D2 -3.12909 0.00028 0.00000 0.00540 0.00547 -3.12362 D3 1.00618 0.00104 0.00000 0.00771 0.00775 1.01393 D4 2.15193 -0.00088 0.00000 -0.00577 -0.00581 2.14612 D5 0.01241 0.00022 0.00000 0.00749 0.00756 0.01997 D6 -2.13550 0.00098 0.00000 0.00980 0.00984 -2.12566 D7 0.00024 -0.00001 0.00000 -0.00032 -0.00031 -0.00007 D8 3.14140 -0.00006 0.00000 0.00238 0.00229 -3.13949 D9 -3.14125 0.00006 0.00000 -0.00259 -0.00251 3.13943 D10 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D11 -3.11078 -0.00160 0.00000 -0.06335 -0.06270 3.10970 D12 0.93848 0.00087 0.00000 0.00932 0.00928 0.94776 D13 -1.08462 0.00085 0.00000 -0.01321 -0.01335 -1.09797 D14 -0.95245 -0.00202 0.00000 -0.06734 -0.06677 -1.01922 D15 3.09681 0.00045 0.00000 0.00533 0.00521 3.10202 D16 1.07372 0.00043 0.00000 -0.01721 -0.01742 1.05630 D17 1.16239 -0.00346 0.00000 -0.08328 -0.08274 1.07965 D18 -1.07153 -0.00099 0.00000 -0.01062 -0.01076 -1.08230 D19 -3.09463 -0.00101 0.00000 -0.03315 -0.03339 -3.12802 D20 -0.95543 -0.00017 0.00000 -0.00505 -0.00510 -0.96053 D21 -3.09380 0.00029 0.00000 0.00646 0.00628 -3.08752 D22 1.15820 0.00045 0.00000 0.00531 0.00518 1.16338 D23 1.07423 -0.00015 0.00000 0.00581 0.00603 1.08026 D24 -1.06414 0.00032 0.00000 0.01732 0.01742 -1.04672 D25 -3.09533 0.00047 0.00000 0.01617 0.01632 -3.07901 D26 -3.10878 -0.00081 0.00000 -0.01117 -0.01104 -3.11982 D27 1.03604 -0.00034 0.00000 0.00035 0.00035 1.03639 D28 -0.99515 -0.00018 0.00000 -0.00081 -0.00076 -0.99591 D29 0.98919 0.00083 0.00000 0.00830 0.00833 0.99752 D30 -2.15200 0.00088 0.00000 0.00583 0.00586 -2.14614 D31 3.12880 -0.00028 0.00000 -0.00504 -0.00511 3.12368 D32 -0.01240 -0.00022 0.00000 -0.00751 -0.00758 -0.01998 D33 -1.00660 -0.00103 0.00000 -0.00724 -0.00729 -1.01389 D34 2.13539 -0.00097 0.00000 -0.00971 -0.00976 2.12563 D35 -0.93831 -0.00087 0.00000 -0.00926 -0.00922 -0.94754 D36 3.11111 0.00159 0.00000 0.06327 0.06262 -3.10946 D37 1.08496 -0.00086 0.00000 0.01309 0.01323 1.09819 D38 -3.09674 -0.00044 0.00000 -0.00520 -0.00509 -3.10183 D39 0.95268 0.00202 0.00000 0.06733 0.06676 1.01944 D40 -1.07347 -0.00043 0.00000 0.01716 0.01736 -1.05610 D41 1.07161 0.00100 0.00000 0.01073 0.01088 1.08249 D42 -1.16216 0.00346 0.00000 0.08327 0.08272 -1.07943 D43 3.09488 0.00100 0.00000 0.03309 0.03333 3.12821 D44 3.09417 -0.00030 0.00000 -0.00657 -0.00639 3.08778 D45 -1.15781 -0.00045 0.00000 -0.00541 -0.00528 -1.16309 D46 0.95571 0.00017 0.00000 0.00501 0.00506 0.96077 D47 1.06442 -0.00032 0.00000 -0.01737 -0.01747 1.04695 D48 3.09562 -0.00047 0.00000 -0.01621 -0.01636 3.07926 D49 -1.07404 0.00015 0.00000 -0.00580 -0.00602 -1.08006 D50 -1.03577 0.00034 0.00000 -0.00037 -0.00037 -1.03615 D51 0.99543 0.00019 0.00000 0.00078 0.00073 0.99617 D52 3.10896 0.00081 0.00000 0.01120 0.01108 3.12003 D53 -0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00016 D54 2.21200 -0.00401 0.00000 -0.07952 -0.07917 2.13283 D55 -2.09636 -0.00267 0.00000 -0.04274 -0.04261 -2.13897 D56 -2.21232 0.00401 0.00000 0.07946 0.07911 -2.13321 D57 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D58 1.97457 0.00134 0.00000 0.03681 0.03660 2.01117 D59 2.09605 0.00267 0.00000 0.04268 0.04255 2.13860 D60 -1.97507 -0.00134 0.00000 -0.03675 -0.03653 -2.01160 D61 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00021 D62 1.81353 0.00154 0.00000 0.03095 0.03106 1.84459 D63 -2.35856 0.00077 0.00000 0.02803 0.02879 -2.32977 D64 -0.25927 0.00073 0.00000 0.01445 0.01418 -0.24509 D65 -1.81324 -0.00154 0.00000 -0.03092 -0.03102 -1.84427 D66 0.25967 -0.00073 0.00000 -0.01451 -0.01424 0.24543 D67 2.35893 -0.00077 0.00000 -0.02806 -0.02881 2.33012 D68 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D69 2.13337 -0.00110 0.00000 -0.01922 -0.01921 2.11416 D70 -2.10302 0.00000 0.00000 -0.00338 -0.00332 -2.10633 D71 -2.13374 0.00110 0.00000 0.01920 0.01919 -2.11455 D72 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D73 2.04657 0.00110 0.00000 0.01585 0.01590 2.06247 D74 2.10259 0.00000 0.00000 0.00340 0.00334 2.10593 D75 -2.04709 -0.00110 0.00000 -0.01579 -0.01584 -2.06293 D76 -0.00028 0.00000 0.00000 0.00004 0.00005 -0.00024 D77 0.42587 0.00032 0.00000 -0.01704 -0.01687 0.40900 D78 2.42482 0.00416 0.00000 0.02313 0.02353 2.44834 D79 -1.64377 -0.00380 0.00000 -0.04781 -0.04797 -1.69174 D80 -0.42603 -0.00032 0.00000 0.01704 0.01688 -0.40915 D81 -2.42523 -0.00413 0.00000 -0.02284 -0.02324 -2.44848 D82 1.64381 0.00377 0.00000 0.04756 0.04773 1.69154 Item Value Threshold Converged? Maximum Force 0.014021 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.176282 0.001800 NO RMS Displacement 0.031807 0.001200 NO Predicted change in Energy=-4.137497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622085 -0.668091 1.485233 2 6 0 0.729527 -1.291121 0.110188 3 6 0 0.729440 1.291129 0.110459 4 6 0 0.621989 0.667799 1.485371 5 1 0 0.554637 -1.290579 2.373220 6 1 0 0.554457 1.290092 2.373489 7 6 0 -0.435224 -0.775008 -0.769075 8 1 0 -0.349928 -1.193862 -1.777684 9 6 0 -0.435189 0.775127 -0.769020 10 1 0 -0.349655 1.194057 -1.777580 11 1 0 0.708438 2.383665 0.145897 12 1 0 0.708622 -2.383665 0.145404 13 6 0 2.041545 0.777166 -0.551496 14 1 0 2.119817 1.169800 -1.573721 15 1 0 2.903124 1.169697 -0.001223 16 6 0 2.041519 -0.776927 -0.551787 17 1 0 2.119551 -1.169179 -1.574180 18 1 0 2.903214 -1.169697 -0.001868 19 8 0 -1.734585 -1.148687 -0.285627 20 8 0 -1.734617 1.148777 -0.285832 21 6 0 -2.343235 0.000051 0.290461 22 1 0 -3.401218 -0.000014 0.016834 23 1 0 -2.200690 0.000089 1.375579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513425 0.000000 3 C 2.395844 2.582250 0.000000 4 C 1.335890 2.395842 1.513429 0.000000 5 H 1.086537 2.269780 3.437421 2.151292 0.000000 6 H 2.151292 3.437418 2.269786 1.086538 2.580671 7 C 2.492235 1.547941 2.529613 2.877832 3.334615 8 H 3.444977 2.176865 3.302317 3.880454 4.249423 9 C 2.877909 2.529614 1.547934 2.492272 3.888517 10 H 3.880441 3.302183 2.176824 3.444980 4.921413 11 H 3.333840 3.675020 1.093312 2.178499 4.299383 12 H 2.178492 1.093312 3.675019 3.333834 2.486306 13 C 2.872612 2.537130 1.556908 2.485141 3.878199 14 H 3.870173 3.290074 2.187311 3.442896 4.907300 15 H 3.284837 3.285203 2.179936 2.768653 4.148051 16 C 2.485174 1.556898 2.537120 2.872684 3.321193 17 H 3.442891 2.187266 3.289913 3.870146 4.248018 18 H 2.768867 2.179957 3.285358 3.285158 3.342375 19 O 2.986773 2.499762 3.490130 3.462585 3.511430 20 O 3.462907 3.490264 2.499777 2.986987 4.273371 21 C 3.266040 3.337887 3.337756 3.265922 3.794901 22 H 4.334685 4.328825 4.328759 4.334601 4.781935 23 H 2.902851 3.443052 3.442815 2.902655 3.202021 6 7 8 9 10 6 H 0.000000 7 C 3.888421 0.000000 8 H 4.921400 1.095448 0.000000 9 C 3.334659 1.550135 2.213953 0.000000 10 H 4.249473 2.213961 2.387919 1.095451 0.000000 11 H 2.486318 3.481716 4.197499 2.175396 2.496896 12 H 4.299375 2.175416 2.496883 3.481730 4.197370 13 C 3.321154 2.931036 3.332811 2.486269 2.719360 14 H 4.247975 3.310282 3.424636 2.707649 2.477991 15 H 3.342153 3.939040 4.395971 3.448119 3.706293 16 C 3.878294 2.486257 2.719499 2.930895 3.332426 17 H 4.907303 2.707478 2.477972 3.309880 3.423921 18 H 4.148439 3.448123 3.706351 3.939009 4.395639 19 O 4.272969 1.435861 2.036063 2.371320 3.103612 20 O 3.511669 2.371265 3.103376 1.435827 2.036046 21 C 3.794711 2.315997 3.110615 2.316006 3.110757 22 H 4.781796 3.164710 3.735765 3.164766 3.736010 23 H 3.201682 2.883953 3.846285 2.883918 3.846337 11 12 13 14 15 11 H 0.000000 12 H 4.767330 0.000000 13 C 2.200993 3.500458 0.000000 14 H 2.534274 4.192133 1.097831 0.000000 15 H 2.512372 4.178962 1.095079 1.756792 0.000000 16 C 3.500459 2.200977 1.554093 2.200051 2.198824 17 H 4.191969 2.534297 2.200052 2.338979 2.925495 18 H 4.179146 2.512298 2.198827 2.925351 2.339394 19 O 4.316490 2.771321 4.247206 4.678780 5.192700 20 O 2.771255 4.316658 3.803692 4.063958 4.646513 21 C 3.874947 3.875175 4.532008 4.976175 5.383069 22 H 4.752668 4.752800 5.527267 5.863460 6.411964 23 H 3.956839 3.957235 4.723772 5.360352 5.414100 16 17 18 19 20 16 C 0.000000 17 H 1.097833 0.000000 18 H 1.095079 1.756784 0.000000 19 O 3.803684 4.063884 4.646519 0.000000 20 O 4.247149 4.678394 5.192825 2.297464 0.000000 21 C 4.532014 4.975987 5.383214 1.421947 1.422006 22 H 5.527234 5.863204 6.412049 2.046606 2.046678 23 H 4.723858 5.360293 5.414387 2.072811 2.072920 21 22 23 21 C 0.000000 22 H 1.092795 0.000000 23 H 1.094441 1.813135 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 -0.631191 0.668188 1.479223 2 6 0 -0.730736 1.291144 0.103551 3 6 0 -0.730630 -1.291106 0.103960 4 6 0 -0.631085 -0.667702 1.479433 5 1 0 -0.568850 1.290725 2.367550 6 1 0 -0.568652 -1.289947 2.367959 7 6 0 0.439051 0.774993 -0.768979 8 1 0 0.359548 1.193792 -1.778083 9 6 0 0.439028 -0.775142 -0.768840 10 1 0 0.359293 -1.194127 -1.777854 11 1 0 -0.709824 -2.383640 0.139577 12 1 0 -0.710042 2.383690 0.138827 13 6 0 -2.038915 -0.777189 -0.565549 14 1 0 -2.111309 -1.169878 -1.588186 15 1 0 -2.903638 -1.169697 -0.020214 16 6 0 -2.038900 0.776904 -0.565924 17 1 0 -2.111059 1.169101 -1.588769 18 1 0 -2.903742 1.169697 -0.020985 19 8 0 1.735611 1.148708 -0.278094 20 8 0 1.735661 -1.148756 -0.278175 21 6 0 2.340950 0.000006 0.301543 22 1 0 3.400488 0.000065 0.033999 23 1 0 2.192173 0.000025 1.385825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391319 1.1591255 1.0567726 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 674.1593865849 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000025 0.003024 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) = -500.585294376 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000041775 -0.003871848 -0.001272556 2 6 0.000111027 -0.000412534 0.000879398 3 6 0.000114304 0.000412742 0.000881809 4 6 -0.000038310 0.003872956 -0.001272050 5 1 -0.000089490 0.001077914 0.000855563 6 1 -0.000088402 -0.001078084 0.000854867 7 6 -0.005333553 -0.002347437 0.001620741 8 1 0.001182677 0.000412254 -0.000781965 9 6 -0.005333318 0.002334501 0.001614900 10 1 0.001178155 -0.000414414 -0.000780614 11 1 0.000088931 0.000378509 -0.000025510 12 1 0.000087723 -0.000378544 -0.000026155 13 6 0.000745464 0.001037058 -0.000621214 14 1 -0.000558814 -0.000226282 0.000033589 15 1 -0.000690771 -0.000213557 0.000186796 16 6 0.000749971 -0.001037479 -0.000625801 17 1 -0.000556636 0.000227534 0.000033979 18 1 -0.000691278 0.000213237 0.000188838 19 8 0.003088689 0.005463267 0.001049379 20 8 0.003056357 -0.005475734 0.001077426 21 6 0.007240298 0.000010414 -0.008426579 22 1 -0.002183335 0.000006709 0.002028486 23 1 -0.002037916 0.000008818 0.002526672 ------------------------------------------------------------------- Cartesian Forces: Max 0.008426579 RMS 0.002240615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005047507 RMS 0.000914317 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 9.3485D-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 0.01178 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02898 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 0.08341 Eigenvalues --- 0.08370 0.08824 0.09280 0.09749 0.10088 Eigenvalues --- 0.11664 0.12082 0.12381 0.15461 0.16000 Eigenvalues --- 0.16860 0.18496 0.20635 0.23437 0.24213 Eigenvalues --- 0.25530 0.25745 0.27025 0.27417 0.28051 Eigenvalues --- 0.30102 0.31998 0.32904 0.32978 0.33021 Eigenvalues --- 0.33185 0.33194 0.33358 0.33379 0.33846 Eigenvalues --- 0.34376 0.34770 0.35897 0.36214 0.36247 Eigenvalues --- 0.38951 0.39036 0.51773 RFO step: Lambda=-5.04705650D-04 EMin= 3.65855218D-03 Quartic linear search produced a step of 0.17053. Iteration 1 RMS(Cart)= 0.00719882 RMS(Int)= 0.00008164 Iteration 2 RMS(Cart)= 0.00005021 RMS(Int)= 0.00006312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85996 -0.00047 -0.00030 -0.00167 -0.00200 2.85796 R2 2.52447 0.00255 -0.00175 0.00618 0.00438 2.52884 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05455 R4 2.92518 -0.00014 -0.00174 0.00077 -0.00095 2.92424 R5 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R6 2.94211 -0.00007 0.00080 -0.00101 -0.00021 2.94190 R7 2.85997 -0.00047 -0.00030 -0.00168 -0.00200 2.85796 R8 2.92517 -0.00014 -0.00174 0.00080 -0.00093 2.92425 R9 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R10 2.94213 -0.00007 0.00080 -0.00103 -0.00023 2.94190 R11 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05455 R12 2.07010 0.00065 -0.00342 0.00445 0.00103 2.07113 R13 2.92933 0.00011 -0.00274 0.00524 0.00250 2.93183 R14 2.71338 -0.00505 -0.00265 -0.01309 -0.01576 2.69763 R15 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07113 R16 2.71332 -0.00503 -0.00265 -0.01304 -0.01571 2.69761 R17 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R18 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R19 2.93681 0.00114 0.00242 0.00260 0.00502 2.94183 R20 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R21 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R22 2.68709 -0.00396 -0.00580 -0.00928 -0.01504 2.67205 R23 2.68720 -0.00400 -0.00578 -0.00941 -0.01515 2.67206 R24 2.06508 0.00161 -0.00173 0.00662 0.00489 2.06997 R25 2.06819 0.00224 -0.00148 0.00868 0.00720 2.07539 A1 1.99519 -0.00003 -0.00101 0.00279 0.00178 1.99697 A2 2.10725 0.00143 0.00513 0.00587 0.01100 2.11826 A3 2.18074 -0.00140 -0.00412 -0.00866 -0.01278 2.16796 A4 1.90224 -0.00002 0.00016 -0.00145 -0.00128 1.90096 A5 1.96141 -0.00001 0.00048 0.00271 0.00317 1.96458 A6 1.88617 0.00028 0.00235 0.00009 0.00243 1.88861 A7 1.91462 0.00035 -0.00213 0.00410 0.00195 1.91657 A8 1.85715 -0.00084 0.00115 -0.00787 -0.00674 1.85041 A9 1.93890 0.00019 -0.00186 0.00173 -0.00013 1.93877 A10 1.90228 -0.00002 0.00014 -0.00144 -0.00128 1.90100 A11 1.96142 -0.00001 0.00048 0.00271 0.00317 1.96458 A12 1.88613 0.00028 0.00237 0.00008 0.00244 1.88856 A13 1.91460 0.00035 -0.00214 0.00411 0.00196 1.91656 A14 1.85716 -0.00084 0.00115 -0.00786 -0.00674 1.85042 A15 1.93891 0.00019 -0.00185 0.00171 -0.00013 1.93877 A16 1.99519 -0.00003 -0.00101 0.00278 0.00178 1.99697 A17 2.18074 -0.00140 -0.00412 -0.00865 -0.01278 2.16796 A18 2.10726 0.00143 0.00513 0.00587 0.01100 2.11826 A19 1.91444 -0.00037 -0.00701 0.00031 -0.00698 1.90746 A20 1.91068 0.00037 -0.00060 0.00246 0.00184 1.91253 A21 1.98548 0.00006 0.00621 -0.00592 0.00028 1.98576 A22 1.96318 -0.00019 -0.00530 -0.00186 -0.00739 1.95579 A23 1.85559 0.00078 0.00720 0.00751 0.01486 1.87045 A24 1.83408 -0.00066 0.00039 -0.00270 -0.00238 1.83171 A25 1.91069 0.00036 -0.00060 0.00245 0.00183 1.91252 A26 1.91439 -0.00037 -0.00700 0.00032 -0.00696 1.90743 A27 1.98554 0.00006 0.00620 -0.00593 0.00026 1.98580 A28 1.96318 -0.00019 -0.00528 -0.00189 -0.00741 1.95577 A29 1.83405 -0.00065 0.00036 -0.00262 -0.00231 1.83174 A30 1.85560 0.00077 0.00720 0.00746 0.01481 1.87042 A31 1.91549 -0.00020 -0.00181 -0.00208 -0.00390 1.91160 A32 1.90825 -0.00025 0.00028 -0.00367 -0.00337 1.90488 A33 1.90729 0.00017 -0.00184 0.00314 0.00129 1.90859 A34 1.85834 0.00031 0.00088 0.00500 0.00587 1.86421 A35 1.93636 -0.00003 0.00035 -0.00146 -0.00113 1.93522 A36 1.93752 -0.00001 0.00222 -0.00104 0.00117 1.93868 A37 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90859 A38 1.91544 -0.00019 -0.00181 -0.00206 -0.00387 1.91157 A39 1.90829 -0.00025 0.00028 -0.00367 -0.00338 1.90491 A40 1.93635 -0.00003 0.00035 -0.00148 -0.00114 1.93521 A41 1.93752 -0.00001 0.00222 -0.00104 0.00117 1.93869 A42 1.85833 0.00031 0.00088 0.00500 0.00587 1.86420 A43 1.88969 0.00053 -0.00180 0.00368 0.00193 1.89162 A44 1.88967 0.00053 -0.00179 0.00364 0.00191 1.89158 A45 1.88096 0.00032 0.00446 -0.00025 0.00413 1.88509 A46 1.88905 0.00063 0.00276 0.00635 0.00892 1.89798 A47 1.92407 0.00047 0.00147 0.00400 0.00538 1.92945 A48 1.88908 0.00062 0.00283 0.00619 0.00883 1.89792 A49 1.92415 0.00046 0.00154 0.00381 0.00526 1.92941 A50 1.95450 -0.00240 -0.01204 -0.01937 -0.03140 1.92310 D1 -0.99747 0.00044 -0.00135 0.00396 0.00261 -0.99486 D2 -3.12362 0.00002 0.00093 -0.00201 -0.00106 -3.12467 D3 1.01393 -0.00041 0.00132 -0.00603 -0.00470 1.00923 D4 2.14612 0.00042 -0.00099 0.00291 0.00192 2.14804 D5 0.01997 0.00000 0.00129 -0.00305 -0.00175 0.01822 D6 -2.12566 -0.00043 0.00168 -0.00708 -0.00540 -2.13106 D7 -0.00007 0.00000 -0.00005 0.00015 0.00010 0.00002 D8 -3.13949 -0.00003 0.00039 -0.00114 -0.00076 -3.14025 D9 3.13943 0.00003 -0.00043 0.00126 0.00085 3.14027 D10 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D11 3.10970 -0.00044 -0.01069 -0.00472 -0.01529 3.09441 D12 0.94776 -0.00020 0.00158 -0.00424 -0.00267 0.94509 D13 -1.09797 0.00033 -0.00228 0.00119 -0.00110 -1.09907 D14 -1.01922 -0.00024 -0.01139 0.00036 -0.01092 -1.03013 D15 3.10202 0.00000 0.00089 0.00084 0.00170 3.10372 D16 1.05630 0.00053 -0.00297 0.00627 0.00327 1.05957 D17 1.07965 -0.00031 -0.01411 0.00007 -0.01395 1.06570 D18 -1.08230 -0.00008 -0.00184 0.00054 -0.00133 -1.08362 D19 -3.12802 0.00046 -0.00569 0.00597 0.00024 -3.12778 D20 -0.96053 0.00026 -0.00087 0.00547 0.00459 -0.95594 D21 -3.08752 0.00032 0.00107 0.00660 0.00765 -3.07987 D22 1.16338 0.00020 0.00088 0.00385 0.00471 1.16809 D23 1.08026 -0.00005 0.00103 -0.00023 0.00084 1.08110 D24 -1.04672 0.00000 0.00297 0.00090 0.00389 -1.04283 D25 -3.07901 -0.00012 0.00278 -0.00185 0.00096 -3.07805 D26 -3.11982 -0.00004 -0.00188 0.00089 -0.00097 -3.12078 D27 1.03639 0.00001 0.00006 0.00202 0.00209 1.03847 D28 -0.99591 -0.00010 -0.00013 -0.00073 -0.00085 -0.99675 D29 0.99752 -0.00044 0.00142 -0.00415 -0.00273 0.99479 D30 -2.14614 -0.00042 0.00100 -0.00293 -0.00193 -2.14807 D31 3.12368 -0.00002 -0.00087 0.00184 0.00095 3.12463 D32 -0.01998 0.00000 -0.00129 0.00306 0.00175 -0.01824 D33 -1.01389 0.00041 -0.00124 0.00584 0.00459 -1.00930 D34 2.12563 0.00043 -0.00166 0.00706 0.00539 2.13102 D35 -0.94754 0.00020 -0.00157 0.00413 0.00256 -0.94497 D36 -3.10946 0.00044 0.01068 0.00464 0.01520 -3.09426 D37 1.09819 -0.00033 0.00226 -0.00121 0.00106 1.09925 D38 -3.10183 0.00000 -0.00087 -0.00096 -0.00181 -3.10363 D39 1.01944 0.00024 0.01138 -0.00045 0.01083 1.03027 D40 -1.05610 -0.00053 0.00296 -0.00630 -0.00331 -1.05941 D41 1.08249 0.00008 0.00186 -0.00066 0.00123 1.08371 D42 -1.07943 0.00031 0.01411 -0.00015 0.01386 -1.06557 D43 3.12821 -0.00045 0.00568 -0.00600 -0.00027 3.12794 D44 3.08778 -0.00032 -0.00109 -0.00669 -0.00775 3.08002 D45 -1.16309 -0.00020 -0.00090 -0.00396 -0.00483 -1.16793 D46 0.96077 -0.00026 0.00086 -0.00557 -0.00470 0.95607 D47 1.04695 0.00000 -0.00298 -0.00100 -0.00399 1.04295 D48 3.07926 0.00012 -0.00279 0.00174 -0.00108 3.07819 D49 -1.08006 0.00005 -0.00103 0.00012 -0.00095 -1.08100 D50 -1.03615 -0.00001 -0.00006 -0.00213 -0.00220 -1.03834 D51 0.99617 0.00010 0.00013 0.00061 0.00072 0.99689 D52 3.12003 0.00004 0.00189 -0.00101 0.00085 3.12088 D53 -0.00016 0.00000 -0.00002 0.00010 0.00009 -0.00007 D54 2.13283 -0.00034 -0.01350 0.00097 -0.01246 2.12037 D55 -2.13897 0.00011 -0.00727 0.00738 0.00014 -2.13883 D56 -2.13321 0.00034 0.01349 -0.00079 0.01263 -2.12057 D57 -0.00022 0.00000 0.00001 0.00009 0.00009 -0.00013 D58 2.01117 0.00045 0.00624 0.00650 0.01269 2.02385 D59 2.13860 -0.00011 0.00726 -0.00722 0.00002 2.13861 D60 -2.01160 -0.00045 -0.00623 -0.00635 -0.01253 -2.02413 D61 -0.00021 0.00000 0.00001 0.00006 0.00007 -0.00015 D62 1.84459 0.00018 0.00530 -0.00005 0.00525 1.84984 D63 -2.32977 0.00029 0.00491 0.00192 0.00698 -2.32280 D64 -0.24509 0.00013 0.00242 0.00204 0.00440 -0.24068 D65 -1.84427 -0.00018 -0.00529 -0.00009 -0.00538 -1.84965 D66 0.24543 -0.00013 -0.00243 -0.00213 -0.00451 0.24092 D67 2.33012 -0.00029 -0.00491 -0.00203 -0.00709 2.32302 D68 -0.00017 0.00000 0.00000 0.00010 0.00009 -0.00008 D69 2.11416 -0.00015 -0.00327 -0.00135 -0.00463 2.10953 D70 -2.10633 0.00021 -0.00057 0.00328 0.00272 -2.10361 D71 -2.11455 0.00015 0.00327 0.00156 0.00483 -2.10973 D72 -0.00022 0.00000 0.00000 0.00011 0.00011 -0.00012 D73 2.06247 0.00036 0.00271 0.00474 0.00746 2.06993 D74 2.10593 -0.00021 0.00057 -0.00308 -0.00252 2.10340 D75 -2.06293 -0.00036 -0.00270 -0.00453 -0.00724 -2.07017 D76 -0.00024 0.00000 0.00001 0.00010 0.00011 -0.00013 D77 0.40900 -0.00005 -0.00288 -0.00335 -0.00621 0.40279 D78 2.44834 0.00119 0.00401 0.00714 0.01127 2.45962 D79 -1.69174 -0.00108 -0.00818 -0.01019 -0.01843 -1.71016 D80 -0.40915 0.00005 0.00288 0.00340 0.00627 -0.40289 D81 -2.44848 -0.00119 -0.00396 -0.00719 -0.01127 -2.45975 D82 1.69154 0.00109 0.00814 0.01036 0.01856 1.71010 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029416 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-3.559478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622102 -0.669252 1.486540 2 6 0 0.729240 -1.294303 0.113552 3 6 0 0.729167 1.294303 0.113829 4 6 0 0.622082 0.668953 1.486685 5 1 0 0.553377 -1.280691 2.382906 6 1 0 0.553334 1.280197 2.383184 7 6 0 -0.433586 -0.775670 -0.765893 8 1 0 -0.334361 -1.187197 -1.776834 9 6 0 -0.433595 0.775789 -0.765779 10 1 0 -0.334247 1.187450 -1.776652 11 1 0 0.709333 2.386727 0.147848 12 1 0 0.709481 -2.386735 0.147341 13 6 0 2.036923 0.778486 -0.554967 14 1 0 2.104701 1.169705 -1.577847 15 1 0 2.898447 1.171684 -0.008245 16 6 0 2.036934 -0.778262 -0.555194 17 1 0 2.104600 -1.169171 -1.578200 18 1 0 2.898531 -1.171617 -0.008699 19 8 0 -1.726621 -1.143957 -0.286048 20 8 0 -1.726682 1.144038 -0.286077 21 6 0 -2.334394 0.000031 0.280759 22 1 0 -3.397924 0.000039 0.018535 23 1 0 -2.213216 0.000074 1.372302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.398196 2.588606 0.000000 4 C 1.338205 2.398197 1.512370 0.000000 5 H 1.087223 2.276199 3.436598 2.146869 0.000000 6 H 2.146870 3.436599 2.276200 1.087223 2.560888 7 C 2.489831 1.547440 2.531935 2.876713 3.338275 8 H 3.439868 2.171699 3.295989 3.874356 4.254439 9 C 2.876731 2.531934 1.547444 2.489872 3.888116 10 H 3.874321 3.295903 2.171678 3.439880 4.917471 11 H 3.337471 3.681243 1.093133 2.179643 4.297646 12 H 2.179642 1.093133 3.681243 3.337471 2.499091 13 C 2.874963 2.540356 1.556786 2.486386 3.882296 14 H 3.869150 3.289993 2.183893 3.440969 4.909033 15 H 3.287122 3.286546 2.176170 2.769367 4.151037 16 C 2.486425 1.556786 2.540349 2.874980 3.329536 17 H 3.440981 2.183872 3.289907 3.869119 4.255478 18 H 2.769519 2.176194 3.286627 3.287262 3.351331 19 O 2.980589 2.492697 3.483663 3.456245 3.512891 20 O 3.456441 3.483786 2.492729 2.980786 4.266316 21 C 3.262318 3.330032 3.329927 3.262279 3.794535 22 H 4.331697 4.326411 4.326324 4.331669 4.779466 23 H 2.915489 3.452232 3.452013 2.915372 3.211808 6 7 8 9 10 6 H 0.000000 7 C 3.888095 0.000000 8 H 4.917497 1.095993 0.000000 9 C 3.338326 1.551459 2.210293 0.000000 10 H 4.254484 2.210281 2.374647 1.095992 0.000000 11 H 2.499094 3.484529 4.191256 2.176263 2.496202 12 H 4.297646 2.176265 2.496186 3.484533 4.191171 13 C 3.329487 2.926313 3.313587 2.479498 2.698557 14 H 4.255433 3.299493 3.397589 2.693988 2.447102 15 H 3.351159 3.933022 4.375303 3.439927 3.684810 16 C 3.882317 2.479490 2.698642 2.926249 3.313379 17 H 4.909011 2.693896 2.447102 3.299293 3.397208 18 H 4.151198 3.439931 3.684852 3.933017 4.375124 19 O 4.266089 1.427524 2.040269 2.363786 3.097752 20 O 3.513113 2.363811 3.097672 1.427514 2.040239 21 C 3.794468 2.304400 3.105371 2.304361 3.105397 22 H 4.779415 3.162965 3.744102 3.162939 3.744163 23 H 3.211603 2.888033 3.854447 2.887936 3.854387 11 12 13 14 15 11 H 0.000000 12 H 4.773462 0.000000 13 C 2.200655 3.503422 0.000000 14 H 2.531051 4.191798 1.097236 0.000000 15 H 2.508569 4.180684 1.093496 1.758887 0.000000 16 C 3.503419 2.200652 1.556749 2.201132 2.200829 17 H 4.191709 2.531068 2.201126 2.338876 2.928234 18 H 4.180778 2.508545 2.200836 2.928169 2.343301 19 O 4.311365 2.768920 4.234663 4.658412 5.179829 20 O 2.768887 4.311508 3.790865 4.043369 4.633550 21 C 3.870176 3.870353 4.518058 4.952587 5.370189 22 H 4.752111 4.752269 5.520186 5.847687 6.404511 23 H 3.966950 3.967309 4.731170 5.358714 5.422885 16 17 18 19 20 16 C 0.000000 17 H 1.097237 0.000000 18 H 1.093497 1.758882 0.000000 19 O 3.790846 4.043333 4.633543 0.000000 20 O 4.234675 4.658245 5.179942 2.287996 0.000000 21 C 4.518082 4.952517 5.370293 1.413990 1.413991 22 H 5.520199 5.847597 6.404597 2.048110 2.048066 23 H 4.731260 5.358743 5.423097 2.072609 2.072581 21 22 23 21 C 0.000000 22 H 1.095380 0.000000 23 H 1.098249 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 -0.629861 0.669240 1.480629 2 6 0 -0.728979 1.294312 0.107049 3 6 0 -0.728879 -1.294294 0.107284 4 6 0 -0.629827 -0.668965 1.480752 5 1 0 -0.566382 1.280665 2.377391 6 1 0 -0.566313 -1.280223 2.377627 7 6 0 0.438973 0.775706 -0.765594 8 1 0 0.345654 1.187249 -1.777090 9 6 0 0.438998 -0.775752 -0.765505 10 1 0 0.345564 -1.187398 -1.776949 11 1 0 -0.709233 -2.386718 0.141399 12 1 0 -0.709430 2.386744 0.140970 13 6 0 -2.032710 -0.778480 -0.569136 14 1 0 -2.094505 -1.169682 -1.592401 15 1 0 -2.897411 -1.171696 -0.027466 16 6 0 -2.032736 0.778268 -0.569338 17 1 0 -2.094426 1.169194 -1.592715 18 1 0 -2.897517 1.171605 -0.027881 19 8 0 1.729177 1.144000 -0.278194 20 8 0 1.729264 -1.143996 -0.278260 21 6 0 2.333640 0.000009 0.292137 22 1 0 3.398684 0.000017 0.036133 23 1 0 2.206083 -0.000053 1.382953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388146 1.1641707 1.0614218 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 675.1279004387 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000101 -0.000002 Ang= -0.01 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) = -500.585670643 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000157593 -0.001021125 -0.000227628 2 6 0.000280199 0.000619029 0.000754985 3 6 0.000282588 -0.000618363 0.000755372 4 6 0.000148592 0.001020739 -0.000228373 5 1 -0.000026164 0.000408186 -0.000179230 6 1 -0.000026574 -0.000408182 -0.000179295 7 6 -0.001297561 -0.001193674 0.000420081 8 1 -0.000098516 -0.000151281 -0.000568100 9 6 -0.001286337 0.001200279 0.000409935 10 1 -0.000097820 0.000151782 -0.000568579 11 1 -0.000007625 0.000481449 0.000035531 12 1 -0.000008260 -0.000481454 0.000035355 13 6 -0.000019720 -0.000314715 -0.000029240 14 1 0.000016346 -0.000056617 -0.000164301 15 1 0.000457305 -0.000081958 0.000173477 16 6 -0.000019683 0.000314498 -0.000030554 17 1 0.000017100 0.000056453 -0.000164217 18 1 0.000455931 0.000082347 0.000174766 19 8 0.001056100 0.000982678 -0.000143466 20 8 0.001062651 -0.000987881 -0.000143433 21 6 -0.000234504 0.000006148 -0.000773420 22 1 -0.000700125 -0.000004103 -0.000118940 23 1 -0.000111515 -0.000004236 0.000759278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297561 RMS 0.000526832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830701 RMS 0.000253754 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 2.5762D-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 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08300 Eigenvalues --- 0.08389 0.08821 0.09077 0.09863 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14947 0.16000 Eigenvalues --- 0.16847 0.18518 0.20500 0.23420 0.24221 Eigenvalues --- 0.25540 0.25596 0.27288 0.27645 0.28066 Eigenvalues --- 0.30088 0.32567 0.32904 0.33021 0.33092 Eigenvalues --- 0.33183 0.33194 0.33356 0.33379 0.33845 Eigenvalues --- 0.34076 0.35485 0.35890 0.36214 0.36470 Eigenvalues --- 0.37851 0.39047 0.51523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.19689735D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07436 -0.07436 Iteration 1 RMS(Cart)= 0.00573764 RMS(Int)= 0.00002401 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 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 2.52884 0.00034 0.00033 0.00048 0.00080 2.52965 R3 2.05455 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R4 2.92424 0.00083 -0.00007 0.00325 0.00318 2.92742 R5 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R6 2.94190 0.00045 -0.00002 0.00166 0.00165 2.94355 R7 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.92425 0.00083 -0.00007 0.00324 0.00317 2.92742 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.94190 0.00045 -0.00002 0.00167 0.00165 2.94355 R11 2.05455 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R12 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R13 2.93183 0.00064 0.00019 0.00272 0.00290 2.93474 R14 2.69763 -0.00073 -0.00117 -0.00203 -0.00320 2.69443 R15 2.07113 0.00057 0.00008 0.00159 0.00167 2.07279 R16 2.69761 -0.00073 -0.00117 -0.00203 -0.00320 2.69441 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R19 2.94183 -0.00027 0.00037 -0.00132 -0.00095 2.94088 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R22 2.67205 -0.00006 -0.00112 -0.00044 -0.00156 2.67049 R23 2.67206 -0.00006 -0.00113 -0.00042 -0.00155 2.67051 R24 2.06997 0.00071 0.00036 0.00206 0.00242 2.07239 R25 2.07539 0.00074 0.00054 0.00218 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A2 2.11826 0.00021 0.00082 0.00180 0.00261 2.12087 A3 2.16796 -0.00028 -0.00095 -0.00189 -0.00284 2.16512 A4 1.90096 0.00010 -0.00010 0.00043 0.00034 1.90129 A5 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96445 A6 1.88861 -0.00017 0.00018 -0.00059 -0.00041 1.88820 A7 1.91657 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A8 1.85041 0.00011 -0.00050 0.00116 0.00065 1.85107 A9 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A10 1.90100 0.00010 -0.00010 0.00040 0.00031 1.90131 A11 1.96458 0.00001 0.00024 -0.00036 -0.00013 1.96445 A12 1.88856 -0.00017 0.00018 -0.00056 -0.00038 1.88819 A13 1.91656 -0.00010 0.00015 -0.00033 -0.00019 1.91637 A14 1.85042 0.00011 -0.00050 0.00115 0.00065 1.85106 A15 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16796 -0.00028 -0.00095 -0.00189 -0.00284 2.16511 A18 2.11826 0.00021 0.00082 0.00179 0.00261 2.12087 A19 1.90746 0.00001 -0.00052 0.00029 -0.00023 1.90723 A20 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A21 1.98576 0.00044 0.00002 0.00319 0.00322 1.98897 A22 1.95579 0.00007 -0.00055 -0.00083 -0.00138 1.95441 A23 1.87045 -0.00010 0.00110 -0.00095 0.00016 1.87061 A24 1.83171 -0.00025 -0.00018 -0.00076 -0.00095 1.83076 A25 1.91252 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A26 1.90743 0.00001 -0.00052 0.00031 -0.00021 1.90721 A27 1.98580 0.00044 0.00002 0.00317 0.00320 1.98900 A28 1.95577 0.00007 -0.00055 -0.00081 -0.00136 1.95442 A29 1.83174 -0.00026 -0.00017 -0.00082 -0.00100 1.83074 A30 1.87042 -0.00010 0.00110 -0.00092 0.00019 1.87060 A31 1.91160 0.00001 -0.00029 0.00044 0.00015 1.91175 A32 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A33 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A34 1.86421 0.00004 0.00044 0.00048 0.00091 1.86512 A35 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A36 1.93868 -0.00022 0.00009 -0.00194 -0.00186 1.93683 A37 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A38 1.91157 0.00001 -0.00029 0.00046 0.00017 1.91174 A39 1.90491 0.00016 -0.00025 0.00206 0.00181 1.90672 A40 1.93521 -0.00003 -0.00008 -0.00093 -0.00102 1.93419 A41 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A42 1.86420 0.00004 0.00044 0.00049 0.00092 1.86512 A43 1.89162 0.00062 0.00014 0.00435 0.00446 1.89609 A44 1.89158 0.00062 0.00014 0.00439 0.00450 1.89608 A45 1.88509 -0.00062 0.00031 -0.00111 -0.00084 1.88425 A46 1.89798 0.00026 0.00066 0.00127 0.00193 1.89991 A47 1.92945 0.00011 0.00040 0.00005 0.00046 1.92991 A48 1.89792 0.00027 0.00066 0.00134 0.00199 1.89991 A49 1.92941 0.00011 0.00039 0.00012 0.00052 1.92993 A50 1.92310 -0.00013 -0.00234 -0.00161 -0.00394 1.91915 D1 -0.99486 -0.00008 0.00019 -0.00081 -0.00061 -0.99547 D2 -3.12467 -0.00003 -0.00008 -0.00045 -0.00052 -3.12520 D3 1.00923 0.00001 -0.00035 0.00047 0.00012 1.00935 D4 2.14804 -0.00007 0.00014 -0.00217 -0.00203 2.14601 D5 0.01822 -0.00002 -0.00013 -0.00180 -0.00194 0.01629 D6 -2.13106 0.00002 -0.00040 -0.00089 -0.00129 -2.13235 D7 0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00005 D8 -3.14025 0.00001 -0.00006 -0.00138 -0.00144 3.14150 D9 3.14027 -0.00001 0.00006 0.00133 0.00139 -3.14153 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D11 3.09441 -0.00007 -0.00114 -0.00123 -0.00236 3.09205 D12 0.94509 -0.00005 -0.00020 0.00024 0.00004 0.94513 D13 -1.09907 0.00010 -0.00008 -0.00014 -0.00021 -1.09928 D14 -1.03013 -0.00005 -0.00081 -0.00161 -0.00243 -1.03256 D15 3.10372 -0.00004 0.00013 -0.00014 -0.00002 3.10371 D16 1.05957 0.00012 0.00024 -0.00053 -0.00028 1.05929 D17 1.06570 0.00003 -0.00104 -0.00136 -0.00240 1.06330 D18 -1.08362 0.00004 -0.00010 0.00011 0.00001 -1.08362 D19 -3.12778 0.00019 0.00002 -0.00027 -0.00025 -3.12803 D20 -0.95594 0.00001 0.00034 -0.00030 0.00004 -0.95590 D21 -3.07987 0.00001 0.00057 0.00059 0.00116 -3.07871 D22 1.16809 -0.00012 0.00035 -0.00143 -0.00108 1.16701 D23 1.08110 0.00010 0.00006 0.00051 0.00057 1.08167 D24 -1.04283 0.00010 0.00029 0.00140 0.00169 -1.04115 D25 -3.07805 -0.00004 0.00007 -0.00062 -0.00055 -3.07861 D26 -3.12078 0.00008 -0.00007 0.00069 0.00062 -3.12016 D27 1.03847 0.00008 0.00016 0.00158 0.00174 1.04021 D28 -0.99675 -0.00006 -0.00006 -0.00044 -0.00050 -0.99725 D29 0.99479 0.00008 -0.00020 0.00093 0.00072 0.99552 D30 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14603 D31 3.12463 0.00003 0.00007 0.00055 0.00062 3.12525 D32 -0.01824 0.00002 0.00013 0.00181 0.00194 -0.01629 D33 -1.00930 -0.00001 0.00034 -0.00034 0.00000 -1.00930 D34 2.13102 -0.00002 0.00040 0.00092 0.00132 2.13234 D35 -0.94497 0.00005 0.00019 -0.00025 -0.00006 -0.94503 D36 -3.09426 0.00006 0.00113 0.00118 0.00231 -3.09195 D37 1.09925 -0.00010 0.00008 0.00005 0.00012 1.09937 D38 -3.10363 0.00004 -0.00013 0.00015 0.00002 -3.10362 D39 1.03027 0.00005 0.00081 0.00158 0.00238 1.03265 D40 -1.05941 -0.00012 -0.00025 0.00045 0.00020 -1.05921 D41 1.08371 -0.00004 0.00009 -0.00010 -0.00001 1.08371 D42 -1.06557 -0.00003 0.00103 0.00133 0.00236 -1.06321 D43 3.12794 -0.00020 -0.00002 0.00020 0.00017 3.12811 D44 3.08002 -0.00001 -0.00058 -0.00065 -0.00122 3.07880 D45 -1.16793 0.00012 -0.00036 0.00137 0.00101 -1.16692 D46 0.95607 -0.00001 -0.00035 0.00026 -0.00009 0.95598 D47 1.04295 -0.00010 -0.00030 -0.00144 -0.00173 1.04122 D48 3.07819 0.00004 -0.00008 0.00058 0.00050 3.07869 D49 -1.08100 -0.00010 -0.00007 -0.00053 -0.00060 -1.08160 D50 -1.03834 -0.00008 -0.00016 -0.00162 -0.00178 -1.04013 D51 0.99689 0.00006 0.00005 0.00040 0.00045 0.99734 D52 3.12088 -0.00008 0.00006 -0.00071 -0.00065 3.12024 D53 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00007 D54 2.12037 -0.00005 -0.00093 -0.00082 -0.00175 2.11863 D55 -2.13883 -0.00028 0.00001 -0.00278 -0.00277 -2.14161 D56 -2.12057 0.00005 0.00094 0.00084 0.00178 -2.11879 D57 -0.00013 0.00000 0.00001 0.00003 0.00004 -0.00009 D58 2.02385 -0.00023 0.00094 -0.00194 -0.00099 2.02286 D59 2.13861 0.00028 0.00000 0.00282 0.00282 2.14144 D60 -2.02413 0.00023 -0.00093 0.00201 0.00108 -2.02305 D61 -0.00015 0.00000 0.00001 0.00005 0.00005 -0.00010 D62 1.84984 -0.00005 0.00039 0.00741 0.00781 1.85765 D63 -2.32280 0.00017 0.00052 0.00911 0.00964 -2.31316 D64 -0.24068 0.00007 0.00033 0.00731 0.00765 -0.23304 D65 -1.84965 0.00005 -0.00040 -0.00744 -0.00784 -1.85750 D66 0.24092 -0.00007 -0.00034 -0.00739 -0.00773 0.23319 D67 2.32302 -0.00017 -0.00053 -0.00917 -0.00971 2.31331 D68 -0.00008 0.00000 0.00001 0.00001 0.00002 -0.00006 D69 2.10953 0.00002 -0.00034 -0.00004 -0.00039 2.10914 D70 -2.10361 -0.00009 0.00020 -0.00130 -0.00109 -2.10470 D71 -2.10973 -0.00002 0.00036 0.00008 0.00044 -2.10928 D72 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00008 D73 2.06993 -0.00011 0.00055 -0.00122 -0.00067 2.06926 D74 2.10340 0.00009 -0.00019 0.00135 0.00116 2.10456 D75 -2.07017 0.00011 -0.00054 0.00129 0.00075 -2.06942 D76 -0.00013 0.00000 0.00001 0.00004 0.00005 -0.00008 D77 0.40279 -0.00028 -0.00046 -0.01298 -0.01344 0.38936 D78 2.45962 -0.00016 0.00084 -0.01131 -0.01047 2.44915 D79 -1.71016 -0.00009 -0.00137 -0.01245 -0.01382 -1.72398 D80 -0.40289 0.00028 0.00047 0.01300 0.01346 -0.38943 D81 -2.45975 0.00016 -0.00084 0.01138 0.01054 -2.44921 D82 1.71010 0.00008 0.00138 0.01243 0.01381 1.72390 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045273 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-3.066324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628291 -0.669454 1.487897 2 6 0 0.731672 -1.294419 0.115655 3 6 0 0.731625 1.294438 0.115927 4 6 0 0.628234 0.669177 1.488036 5 1 0 0.560588 -1.278089 2.385716 6 1 0 0.560491 1.277619 2.385982 7 6 0 -0.435130 -0.776415 -0.761855 8 1 0 -0.336706 -1.186872 -1.774265 9 6 0 -0.435121 0.776581 -0.761744 10 1 0 -0.336603 1.187191 -1.774083 11 1 0 0.712431 2.387506 0.150455 12 1 0 0.712521 -2.387496 0.149954 13 6 0 2.038501 0.778226 -0.556311 14 1 0 2.103465 1.168424 -1.579902 15 1 0 2.902940 1.169704 -0.011982 16 6 0 2.038503 -0.778021 -0.556523 17 1 0 2.103388 -1.167942 -1.580225 18 1 0 2.902985 -1.169648 -0.012370 19 8 0 -1.727019 -1.142941 -0.282615 20 8 0 -1.727051 1.143030 -0.282576 21 6 0 -2.342635 0.000021 0.275675 22 1 0 -3.404574 0.000010 0.001905 23 1 0 -2.237173 -0.000012 1.370290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511396 0.000000 3 C 2.397884 2.588857 0.000000 4 C 1.338631 2.397882 1.511397 0.000000 5 H 1.086784 2.276557 3.434980 2.145286 0.000000 6 H 2.145285 3.434978 2.276559 1.086784 2.555708 7 C 2.490721 1.549122 2.533821 2.877931 3.339211 8 H 3.441024 2.173660 3.297129 3.875388 4.256630 9 C 2.877977 2.533827 1.549122 2.490737 3.888394 10 H 3.875392 3.297076 2.173649 3.441027 4.917976 11 H 3.337789 3.682140 1.093782 2.179189 4.296049 12 H 2.179187 1.093782 3.682140 3.337786 2.500500 13 C 2.874588 2.540709 1.557660 2.485980 3.881776 14 H 3.868504 3.289731 2.184871 3.440610 4.908362 15 H 3.287274 3.286731 2.178653 2.770355 4.150574 16 C 2.485988 1.557658 2.540710 2.874624 3.330326 17 H 3.440607 2.184860 3.289678 3.868502 4.256883 18 H 2.770420 2.178660 3.286789 3.287399 3.354013 19 O 2.984358 2.495341 3.484907 3.459218 3.517300 20 O 3.459380 3.484977 2.495359 2.984454 4.267890 21 C 3.277817 3.339543 3.339478 3.277751 3.809796 22 H 4.349754 4.335553 4.335514 4.349702 4.799854 23 H 2.944974 3.473275 3.473152 2.944866 3.239141 6 7 8 9 10 6 H 0.000000 7 C 3.888341 0.000000 8 H 4.917961 1.096876 0.000000 9 C 3.339231 1.552996 2.211342 0.000000 10 H 4.256653 2.211349 2.374063 1.096876 0.000000 11 H 2.500504 3.487062 4.193020 2.178087 2.499014 12 H 4.296045 2.178091 2.498999 3.487070 4.192966 13 C 3.330315 2.928824 3.314609 2.482139 2.700248 14 H 4.256868 3.300919 3.397004 2.695802 2.447854 15 H 3.353945 3.936039 4.376575 3.443740 3.687811 16 C 3.881818 2.482141 2.700310 2.928774 3.314459 17 H 4.908371 2.695756 2.447871 3.300774 3.396732 18 H 4.150722 3.443744 3.687841 3.936029 4.376443 19 O 4.267696 1.425829 2.039587 2.362864 3.096328 20 O 3.517409 2.362845 3.096230 1.425822 2.039581 21 C 3.809698 2.306057 3.103985 2.306056 3.104037 22 H 4.799776 3.162872 3.738353 3.162889 3.738446 23 H 3.238966 2.897620 3.861170 2.897595 3.861178 11 12 13 14 15 11 H 0.000000 12 H 4.775002 0.000000 13 C 2.201764 3.504116 0.000000 14 H 2.532839 4.191860 1.097367 0.000000 15 H 2.511525 4.180650 1.093985 1.759981 0.000000 16 C 3.504119 2.201760 1.556247 2.200039 2.199412 17 H 4.191805 2.532852 2.200041 2.336366 2.926305 18 H 4.180716 2.511500 2.199413 2.926255 2.339352 19 O 4.313064 2.772614 4.236146 4.658108 5.182479 20 O 2.772600 4.313143 3.793072 4.044324 4.637969 21 C 3.879329 3.879436 4.526827 4.957433 5.382097 22 H 4.761505 4.761573 5.526689 5.848572 6.415069 23 H 3.986026 3.986226 4.753824 5.376804 5.449741 16 17 18 19 20 16 C 0.000000 17 H 1.097367 0.000000 18 H 1.093985 1.759979 0.000000 19 O 3.793065 4.044309 4.637961 0.000000 20 O 4.236140 4.657977 5.182541 2.285971 0.000000 21 C 4.526840 4.957381 5.382159 1.413165 1.413173 22 H 5.526686 5.848495 6.415108 2.049751 2.049757 23 H 4.753873 5.376809 5.449865 2.073316 2.073339 21 22 23 21 C 0.000000 22 H 1.096660 0.000000 23 H 1.099683 1.798694 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 -0.636768 0.669430 1.480410 2 6 0 -0.731012 1.294435 0.107529 3 6 0 -0.730950 -1.294422 0.107725 4 6 0 -0.636703 -0.669201 1.480510 5 1 0 -0.575049 1.278039 2.378678 6 1 0 -0.574938 -1.277670 2.378870 7 6 0 0.441611 0.776463 -0.762206 8 1 0 0.349930 1.186950 -1.775238 9 6 0 0.441612 -0.776532 -0.762141 10 1 0 0.349840 -1.187113 -1.775126 11 1 0 -0.711980 -2.387492 0.142348 12 1 0 -0.712097 2.387510 0.141986 13 6 0 -2.033324 -0.778199 -0.573186 14 1 0 -2.091467 -1.168367 -1.597199 15 1 0 -2.901367 -1.169698 -0.034638 16 6 0 -2.033334 0.778049 -0.573353 17 1 0 -2.091403 1.167999 -1.597453 18 1 0 -2.901423 1.169654 -0.034958 19 8 0 1.730278 1.142983 -0.274364 20 8 0 1.730324 -1.142988 -0.274391 21 6 0 2.342170 0.000008 0.287981 22 1 0 3.405908 0.000033 0.021289 23 1 0 2.229420 0.000008 1.381869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401125 1.1612117 1.0588900 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 674.8124537954 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000672 0.000003 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) = -500.585701044 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000131305 -0.000141997 -0.000074168 2 6 0.000092628 -0.000003255 0.000340205 3 6 0.000091160 0.000003346 0.000340019 4 6 -0.000126444 0.000142414 -0.000073665 5 1 0.000002656 0.000024647 -0.000075495 6 1 0.000002814 -0.000024538 -0.000075642 7 6 -0.000247652 -0.000270342 -0.000242205 8 1 -0.000013189 -0.000034263 -0.000067259 9 6 -0.000248398 0.000265883 -0.000240681 10 1 -0.000014625 0.000033517 -0.000067168 11 1 0.000005128 0.000090489 -0.000029041 12 1 0.000004743 -0.000090412 -0.000029241 13 6 -0.000249313 -0.000136085 -0.000057342 14 1 0.000037525 0.000047197 -0.000023957 15 1 0.000018272 0.000070445 0.000043981 16 6 -0.000248747 0.000136116 -0.000057797 17 1 0.000038055 -0.000046707 -0.000023981 18 1 0.000018170 -0.000070509 0.000044318 19 8 0.000526232 -0.000190691 0.000156363 20 8 0.000520608 0.000190256 0.000161727 21 6 -0.000248298 0.000001642 0.000261482 22 1 0.000059577 0.000001147 -0.000267503 23 1 0.000110403 0.000001701 0.000057050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526232 RMS 0.000163346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386019 RMS 0.000087693 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= -3.04D-05 DEPred=-3.07D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2486D-01 Trust test= 9.91D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01048 0.01164 0.01621 Eigenvalues --- 0.01840 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 0.06856 Eigenvalues --- 0.07468 0.07565 0.07737 0.07814 0.08220 Eigenvalues --- 0.08376 0.08839 0.09665 0.10131 0.10210 Eigenvalues --- 0.11744 0.12147 0.12399 0.15075 0.16000 Eigenvalues --- 0.16865 0.18519 0.21729 0.23579 0.24230 Eigenvalues --- 0.25348 0.25541 0.27286 0.28068 0.28759 Eigenvalues --- 0.29822 0.32489 0.32904 0.33021 0.33088 Eigenvalues --- 0.33193 0.33194 0.33347 0.33379 0.33758 Eigenvalues --- 0.33929 0.34901 0.35909 0.36214 0.36243 Eigenvalues --- 0.37216 0.39074 0.51357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.96594905D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98547 0.03396 -0.01943 Iteration 1 RMS(Cart)= 0.00125297 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 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 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92760 R5 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R13 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R14 2.69443 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R15 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R16 2.69441 -0.00038 -0.00026 -0.00112 -0.00137 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R22 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67065 R23 2.67051 0.00021 -0.00027 0.00041 0.00014 2.67065 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00020 0.00023 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A3 2.16512 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A4 1.90129 -0.00006 -0.00003 -0.00082 -0.00085 1.90044 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85107 -0.00005 -0.00014 -0.00007 -0.00021 1.85086 A9 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93855 A10 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A13 1.91637 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85106 -0.00005 -0.00014 -0.00007 -0.00021 1.85086 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A18 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A19 1.90723 0.00009 -0.00013 0.00092 0.00078 1.90801 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98897 -0.00023 -0.00004 -0.00203 -0.00207 1.98690 A22 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A23 1.87061 0.00008 0.00029 0.00065 0.00094 1.87155 A24 1.83076 0.00008 -0.00003 0.00005 0.00002 1.83078 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A26 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A27 1.98900 -0.00023 -0.00004 -0.00204 -0.00208 1.98693 A28 1.95442 -0.00002 -0.00012 0.00061 0.00048 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87060 0.00008 0.00029 0.00065 0.00093 1.87154 A31 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A32 1.90671 -0.00006 -0.00009 -0.00030 -0.00040 1.90631 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A36 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91189 A39 1.90672 -0.00006 -0.00009 -0.00031 -0.00040 1.90632 A40 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93678 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89609 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89608 -0.00012 -0.00003 0.00093 0.00089 1.89698 A45 1.88425 0.00009 0.00009 0.00052 0.00061 1.88486 A46 1.89991 -0.00009 0.00015 -0.00085 -0.00071 1.89920 A47 1.92991 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A48 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A49 1.92993 -0.00005 0.00009 -0.00014 -0.00004 1.92988 A50 1.91915 0.00019 -0.00055 0.00141 0.00086 1.92001 D1 -0.99547 -0.00003 0.00006 -0.00081 -0.00075 -0.99623 D2 -3.12520 -0.00002 -0.00001 -0.00029 -0.00030 -3.12550 D3 1.00935 -0.00010 -0.00009 -0.00095 -0.00104 1.00831 D4 2.14601 0.00000 0.00007 -0.00077 -0.00070 2.14531 D5 0.01629 0.00002 -0.00001 -0.00025 -0.00025 0.01603 D6 -2.13235 -0.00006 -0.00009 -0.00091 -0.00099 -2.13334 D7 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D8 3.14150 0.00004 0.00001 0.00003 0.00004 3.14154 D9 -3.14153 -0.00004 0.00000 0.00000 -0.00001 -3.14154 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09205 0.00004 -0.00026 0.00166 0.00140 3.09345 D12 0.94513 0.00001 -0.00005 0.00045 0.00040 0.94553 D13 -1.09928 0.00005 -0.00002 0.00181 0.00180 -1.09748 D14 -1.03256 0.00003 -0.00018 0.00140 0.00122 -1.03134 D15 3.10371 0.00000 0.00003 0.00019 0.00022 3.10392 D16 1.05929 0.00004 0.00007 0.00155 0.00162 1.06091 D17 1.06330 0.00004 -0.00024 0.00129 0.00105 1.06435 D18 -1.08362 0.00001 -0.00003 0.00008 0.00005 -1.08357 D19 -3.12803 0.00005 0.00001 0.00144 0.00145 -3.12658 D20 -0.95590 0.00009 0.00009 0.00082 0.00091 -0.95499 D21 -3.07871 0.00003 0.00013 0.00028 0.00041 -3.07830 D22 1.16701 0.00008 0.00011 0.00064 0.00075 1.16776 D23 1.08167 0.00002 0.00001 0.00018 0.00019 1.08185 D24 -1.04115 -0.00004 0.00005 -0.00037 -0.00031 -1.04146 D25 -3.07861 0.00000 0.00003 -0.00001 0.00002 -3.07859 D26 -3.12016 0.00002 -0.00003 0.00001 -0.00002 -3.12018 D27 1.04021 -0.00004 0.00002 -0.00053 -0.00052 1.03969 D28 -0.99725 0.00000 -0.00001 -0.00018 -0.00018 -0.99744 D29 0.99552 0.00003 -0.00006 0.00077 0.00070 0.99622 D30 -2.14603 0.00000 -0.00007 0.00077 0.00071 -2.14532 D31 3.12525 0.00001 0.00001 0.00025 0.00026 3.12551 D32 -0.01629 -0.00002 0.00001 0.00025 0.00026 -0.01603 D33 -1.00930 0.00010 0.00009 0.00090 0.00099 -1.00831 D34 2.13234 0.00006 0.00009 0.00091 0.00099 2.13333 D35 -0.94503 -0.00001 0.00005 -0.00050 -0.00045 -0.94548 D36 -3.09195 -0.00004 0.00026 -0.00170 -0.00144 -3.09339 D37 1.09937 -0.00005 0.00002 -0.00185 -0.00183 1.09755 D38 -3.10362 0.00000 -0.00004 -0.00023 -0.00027 -3.10388 D39 1.03265 -0.00003 0.00018 -0.00144 -0.00126 1.03139 D40 -1.05921 -0.00004 -0.00007 -0.00158 -0.00165 -1.06086 D41 1.08371 -0.00001 0.00002 -0.00012 -0.00010 1.08361 D42 -1.06321 -0.00004 0.00024 -0.00133 -0.00109 -1.06430 D43 3.12811 -0.00005 -0.00001 -0.00147 -0.00148 3.12664 D44 3.07880 -0.00003 -0.00013 -0.00032 -0.00045 3.07835 D45 -1.16692 -0.00008 -0.00011 -0.00068 -0.00079 -1.16771 D46 0.95598 -0.00009 -0.00009 -0.00086 -0.00095 0.95503 D47 1.04122 0.00004 -0.00005 0.00033 0.00028 1.04150 D48 3.07869 0.00000 -0.00003 -0.00003 -0.00006 3.07863 D49 -1.08160 -0.00002 -0.00001 -0.00022 -0.00023 -1.08183 D50 -1.04013 0.00004 -0.00002 0.00049 0.00048 -1.03965 D51 0.99734 0.00000 0.00001 0.00013 0.00014 0.99748 D52 3.12024 -0.00002 0.00003 -0.00005 -0.00003 3.12021 D53 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00004 D54 2.11863 0.00010 -0.00022 0.00145 0.00123 2.11986 D55 -2.14161 0.00023 0.00004 0.00255 0.00259 -2.13901 D56 -2.11879 -0.00010 0.00022 -0.00137 -0.00115 -2.11994 D57 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D58 2.02286 0.00013 0.00026 0.00114 0.00140 2.02427 D59 2.14144 -0.00023 -0.00004 -0.00248 -0.00252 2.13892 D60 -2.02305 -0.00013 -0.00026 -0.00107 -0.00133 -2.02437 D61 -0.00010 0.00000 0.00000 0.00003 0.00004 -0.00006 D62 1.85765 -0.00004 -0.00001 0.00185 0.00184 1.85950 D63 -2.31316 -0.00001 0.00000 0.00219 0.00219 -2.31097 D64 -0.23304 0.00004 -0.00003 0.00324 0.00321 -0.22982 D65 -1.85750 0.00004 0.00001 -0.00192 -0.00191 -1.85940 D66 0.23319 -0.00004 0.00002 -0.00330 -0.00327 0.22992 D67 2.31331 0.00001 0.00000 -0.00225 -0.00225 2.31106 D68 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00003 D69 2.10914 0.00004 -0.00008 0.00060 0.00051 2.10966 D70 -2.10470 0.00005 0.00007 0.00034 0.00041 -2.10429 D71 -2.10928 -0.00004 0.00009 -0.00053 -0.00044 -2.10972 D72 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D73 2.06926 0.00001 0.00015 -0.00022 -0.00006 2.06919 D74 2.10456 -0.00005 -0.00007 -0.00027 -0.00033 2.10423 D75 -2.06942 -0.00001 -0.00015 0.00030 0.00014 -2.06927 D76 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D77 0.38936 -0.00005 0.00007 -0.00549 -0.00542 0.38394 D78 2.44915 -0.00016 0.00037 -0.00669 -0.00632 2.44282 D79 -1.72398 -0.00001 -0.00016 -0.00558 -0.00573 -1.72972 D80 -0.38943 0.00005 -0.00007 0.00552 0.00545 -0.38398 D81 -2.44921 0.00016 -0.00037 0.00672 0.00634 -2.44287 D82 1.72390 0.00001 0.00016 0.00561 0.00577 1.72967 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005804 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-4.985353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627356 -0.669517 1.487230 2 6 0 0.732100 -1.294655 0.115546 3 6 0 0.732069 1.294679 0.115816 4 6 0 0.627337 0.669252 1.487369 5 1 0 0.558743 -1.277681 2.385133 6 1 0 0.558709 1.277228 2.385400 7 6 0 -0.434911 -0.776879 -0.761995 8 1 0 -0.337756 -1.187889 -1.774510 9 6 0 -0.434913 0.777058 -0.761859 10 1 0 -0.337709 1.188249 -1.774295 11 1 0 0.713138 2.387927 0.150231 12 1 0 0.713197 -2.387911 0.149733 13 6 0 2.038500 0.778161 -0.556703 14 1 0 2.103625 1.168577 -1.580270 15 1 0 2.903027 1.169645 -0.012259 16 6 0 2.038508 -0.777965 -0.556887 17 1 0 2.103598 -1.168137 -1.580549 18 1 0 2.903059 -1.169571 -0.012569 19 8 0 -1.724869 -1.143259 -0.279627 20 8 0 -1.724899 1.143347 -0.279505 21 6 0 -2.341813 0.000006 0.276783 22 1 0 -3.402835 0.000012 -0.001152 23 1 0 -2.239638 -0.000058 1.371981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511054 0.000000 3 C 2.397876 2.589334 0.000000 4 C 1.338770 2.397876 1.511055 0.000000 5 H 1.086647 2.276262 3.434659 2.145049 0.000000 6 H 2.145050 3.434659 2.276262 1.086647 2.554909 7 C 2.489770 1.549221 2.534511 2.877379 3.338049 8 H 3.440799 2.174466 3.298636 3.875595 4.256102 9 C 2.877394 2.534513 1.549223 2.489784 3.887527 10 H 3.875589 3.298606 2.174458 3.440802 4.917853 11 H 3.338097 3.682794 1.093954 2.179253 4.295965 12 H 2.179252 1.093953 3.682794 3.338096 2.500695 13 C 2.874850 2.540702 1.557509 2.486257 3.882084 14 H 3.868787 3.290042 2.184897 3.440808 4.908692 15 H 3.287805 3.286644 2.178324 2.770927 4.151212 16 C 2.486267 1.557509 2.540702 2.874861 3.330901 17 H 3.440811 2.184891 3.290016 3.868781 4.257371 18 H 2.770970 2.178330 3.286671 3.287856 3.355068 19 O 2.979795 2.493147 3.483742 3.455480 3.511965 20 O 3.455565 3.483786 2.493164 2.979869 4.263413 21 C 3.275578 3.339325 3.339287 3.275555 3.806685 22 H 4.348101 4.334451 4.334428 4.348087 4.798016 23 H 2.946373 3.476469 3.476397 2.946326 3.238786 6 7 8 9 10 6 H 0.000000 7 C 3.887510 0.000000 8 H 4.917855 1.097066 0.000000 9 C 3.338067 1.553937 2.212672 0.000000 10 H 4.256118 2.212674 2.376138 1.097065 0.000000 11 H 2.500696 3.488004 4.194695 2.178263 2.499460 12 H 4.295964 2.178262 2.499453 3.488006 4.194664 13 C 3.330889 2.928833 3.315871 2.481908 2.701309 14 H 4.257359 3.301293 3.398676 2.695785 2.449110 15 H 3.355021 3.936101 4.377918 3.443525 3.688832 16 C 3.882096 2.481909 2.701347 2.928809 3.315793 17 H 4.908690 2.695764 2.449126 3.301223 3.398539 18 H 4.151271 3.443529 3.688855 3.936097 4.377849 19 O 4.263314 1.425098 2.039791 2.363081 3.097446 20 O 3.512051 2.363077 3.097397 1.425095 2.039782 21 C 3.806651 2.306271 3.104053 2.306264 3.104074 22 H 4.797993 3.160856 3.735052 3.160860 3.735096 23 H 3.238706 2.900749 3.863742 2.900727 3.863736 11 12 13 14 15 11 H 0.000000 12 H 4.775838 0.000000 13 C 2.201747 3.504211 0.000000 14 H 2.532766 4.192231 1.097431 0.000000 15 H 2.511220 4.180646 1.094114 1.760030 0.000000 16 C 3.504211 2.201746 1.556127 2.200132 2.199363 17 H 4.192204 2.532773 2.200131 2.336714 2.926405 18 H 4.180676 2.511213 2.199365 2.926383 2.339216 19 O 4.312531 2.770861 4.234569 4.657641 5.180582 20 O 2.770861 4.312579 3.791223 4.043540 4.635710 21 C 3.879550 3.879610 4.526298 4.957431 5.381444 22 H 4.760912 4.760951 5.524697 5.846388 6.413427 23 H 3.989239 3.989356 4.756881 5.380095 5.452643 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760028 0.000000 19 O 3.791216 4.043535 4.635701 0.000000 20 O 4.234573 4.657581 5.180621 2.286606 0.000000 21 C 4.526307 4.957411 5.381479 1.413247 1.413247 22 H 5.524699 5.846355 6.413451 2.049436 2.049430 23 H 4.756911 5.380106 5.452712 2.073573 2.073581 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099954 1.799589 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 -0.633712 0.669450 1.480084 2 6 0 -0.730920 1.294671 0.107884 3 6 0 -0.730886 -1.294663 0.107996 4 6 0 -0.633692 -0.669320 1.480142 5 1 0 -0.570034 1.277559 2.378388 6 1 0 -0.569998 -1.277350 2.378499 7 6 0 0.440896 0.776950 -0.763264 8 1 0 0.349304 1.188022 -1.776272 9 6 0 0.440900 -0.776987 -0.763223 10 1 0 0.349259 -1.188116 -1.776202 11 1 0 -0.712142 -2.387913 0.142447 12 1 0 -0.712206 2.387924 0.142242 13 6 0 -2.033604 -0.778106 -0.571659 14 1 0 -2.093103 -1.168459 -1.595592 15 1 0 -2.901107 -1.169624 -0.031996 16 6 0 -2.033613 0.778021 -0.571747 17 1 0 -2.093079 1.168255 -1.595728 18 1 0 -2.901142 1.169592 -0.032164 19 8 0 1.728183 1.143302 -0.273794 20 8 0 1.728216 -1.143304 -0.273811 21 6 0 2.342063 0.000004 0.285928 22 1 0 3.404596 0.000016 0.013826 23 1 0 2.233872 0.000001 1.380548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400971 1.1622068 1.0594418 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 674.9026575554 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000432 0.000002 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) = -500.585707279 A.U. after 7 cycles NFock= 7 Conv=0.91D-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 -0.000022893 0.000095477 0.000004547 2 6 0.000076872 -0.000025831 -0.000000895 3 6 0.000076832 0.000026087 -0.000000839 4 6 -0.000023985 -0.000095324 0.000004445 5 1 -0.000011876 -0.000044388 -0.000011593 6 1 -0.000011967 0.000044295 -0.000011682 7 6 0.000023438 0.000051945 -0.000166589 8 1 -0.000002088 0.000042461 0.000022121 9 6 0.000024365 -0.000052447 -0.000167105 10 1 -0.000002245 -0.000042757 0.000021752 11 1 -0.000004494 -0.000022564 -0.000017080 12 1 -0.000004553 0.000022501 -0.000017076 13 6 -0.000058836 -0.000033584 0.000040614 14 1 0.000009983 0.000025442 0.000014006 15 1 -0.000006560 0.000022905 -0.000016623 16 6 -0.000059104 0.000033634 0.000040200 17 1 0.000010191 -0.000025391 0.000014081 18 1 -0.000006760 -0.000022898 -0.000016262 19 8 0.000127355 -0.000130691 0.000144718 20 8 0.000127143 0.000130527 0.000147033 21 6 -0.000416083 0.000000210 0.000185334 22 1 0.000081783 -0.000000048 -0.000078076 23 1 0.000073479 0.000000442 -0.000135030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416083 RMS 0.000082927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133666 RMS 0.000032429 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= -6.23D-06 DEPred=-4.99D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4462D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00725 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 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 --- 0.08478 0.08779 0.09214 0.10140 0.10357 Eigenvalues --- 0.11747 0.12151 0.12554 0.15302 0.16000 Eigenvalues --- 0.16852 0.18523 0.21821 0.23897 0.24228 Eigenvalues --- 0.25541 0.25941 0.27253 0.28069 0.28836 Eigenvalues --- 0.29994 0.32697 0.32904 0.33021 0.33084 Eigenvalues --- 0.33194 0.33200 0.33361 0.33379 0.33874 Eigenvalues --- 0.34493 0.35557 0.35921 0.36214 0.37130 Eigenvalues --- 0.39085 0.39423 0.52163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33927041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39335 -0.35313 -0.06363 0.02342 Iteration 1 RMS(Cart)= 0.00120770 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 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 2.92760 -0.00001 0.00022 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R7 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R14 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R15 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R16 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 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 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A4 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88895 0.00001 0.00022 0.00014 0.00037 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A9 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A10 1.90046 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88894 0.00001 0.00022 0.00015 0.00038 1.88931 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A15 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98690 -0.00007 -0.00069 -0.00046 -0.00115 1.98575 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A23 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A24 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90800 0.00003 0.00046 0.00003 0.00050 1.90850 A27 1.98693 -0.00007 -0.00069 -0.00047 -0.00117 1.98576 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A29 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A30 1.87154 0.00003 0.00003 0.00058 0.00061 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00025 -0.00010 1.91180 A39 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A48 1.89919 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00109 1.92111 D1 -0.99623 -0.00002 -0.00038 -0.00017 -0.00055 -0.99678 D2 -3.12550 0.00000 -0.00012 0.00011 -0.00001 -3.12551 D3 1.00831 -0.00001 -0.00029 -0.00006 -0.00035 1.00795 D4 2.14531 -0.00002 -0.00040 -0.00074 -0.00114 2.14417 D5 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D6 -2.13334 0.00000 -0.00032 -0.00063 -0.00094 -2.13429 D7 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D8 3.14154 0.00000 -0.00002 -0.00058 -0.00061 3.14093 D9 -3.14154 0.00000 0.00003 0.00057 0.00060 -3.14093 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09345 0.00001 0.00081 -0.00019 0.00062 3.09407 D12 0.94553 0.00002 0.00022 0.00022 0.00044 0.94597 D13 -1.09748 0.00002 0.00072 0.00026 0.00099 -1.09650 D14 -1.03134 0.00000 0.00064 -0.00030 0.00034 -1.03100 D15 3.10392 0.00001 0.00005 0.00012 0.00016 3.10408 D16 1.06091 0.00000 0.00055 0.00015 0.00070 1.06161 D17 1.06435 0.00000 0.00064 -0.00030 0.00034 1.06470 D18 -1.08357 0.00001 0.00005 0.00012 0.00017 -1.08340 D19 -3.12658 0.00001 0.00055 0.00016 0.00071 -3.12587 D20 -0.95499 0.00001 0.00025 0.00002 0.00028 -0.95471 D21 -3.07830 0.00000 0.00003 -0.00002 0.00001 -3.07829 D22 1.16776 0.00002 0.00014 0.00031 0.00045 1.16820 D23 1.08185 -0.00001 0.00008 -0.00018 -0.00010 1.08175 D24 -1.04146 -0.00002 -0.00015 -0.00022 -0.00037 -1.04183 D25 -3.07859 0.00000 -0.00004 0.00011 0.00007 -3.07852 D26 -3.12018 -0.00001 0.00004 -0.00023 -0.00019 -3.12037 D27 1.03969 -0.00002 -0.00018 -0.00028 -0.00046 1.03923 D28 -0.99744 0.00001 -0.00007 0.00005 -0.00002 -0.99746 D29 0.99622 0.00002 0.00037 0.00019 0.00056 0.99678 D30 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D31 3.12551 0.00000 0.00010 -0.00009 0.00001 3.12552 D32 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01543 D33 -1.00831 0.00001 0.00028 0.00008 0.00036 -1.00795 D34 2.13333 0.00000 0.00032 0.00063 0.00095 2.13428 D35 -0.94548 -0.00002 -0.00024 -0.00024 -0.00047 -0.94595 D36 -3.09339 -0.00001 -0.00083 0.00018 -0.00065 -3.09405 D37 1.09755 -0.00002 -0.00074 -0.00028 -0.00102 1.09653 D38 -3.10388 -0.00001 -0.00006 -0.00012 -0.00019 -3.10407 D39 1.03139 0.00000 -0.00065 0.00029 -0.00036 1.03102 D40 -1.06086 0.00000 -0.00056 -0.00017 -0.00073 -1.06159 D41 1.08361 -0.00001 -0.00007 -0.00013 -0.00019 1.08342 D42 -1.06430 0.00000 -0.00066 0.00029 -0.00037 -1.06468 D43 3.12664 -0.00001 -0.00057 -0.00017 -0.00074 3.12590 D44 3.07835 0.00000 -0.00005 0.00000 -0.00004 3.07831 D45 -1.16771 -0.00002 -0.00016 -0.00033 -0.00048 -1.16819 D46 0.95503 -0.00001 -0.00027 -0.00004 -0.00030 0.95472 D47 1.04150 0.00002 0.00013 0.00021 0.00034 1.04184 D48 3.07863 0.00000 0.00002 -0.00012 -0.00010 3.07853 D49 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D50 -1.03965 0.00002 0.00017 0.00027 0.00043 -1.03922 D51 0.99748 -0.00001 0.00006 -0.00006 -0.00001 0.99747 D52 3.12021 0.00001 -0.00006 0.00023 0.00017 3.12038 D53 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D54 2.11986 0.00002 0.00071 -0.00016 0.00055 2.12040 D55 -2.13901 0.00006 0.00091 0.00044 0.00134 -2.13767 D56 -2.11994 -0.00002 -0.00068 0.00018 -0.00050 -2.12044 D57 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D58 2.02427 0.00004 0.00022 0.00061 0.00082 2.02509 D59 2.13892 -0.00006 -0.00088 -0.00041 -0.00129 2.13763 D60 -2.02437 -0.00004 -0.00019 -0.00058 -0.00076 -2.02514 D61 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00003 D62 1.85950 0.00002 0.00092 0.00202 0.00294 1.86243 D63 -2.31097 0.00003 0.00109 0.00217 0.00326 -2.30771 D64 -0.22982 0.00003 0.00147 0.00208 0.00356 -0.22626 D65 -1.85940 -0.00002 -0.00094 -0.00205 -0.00299 -1.86239 D66 0.22992 -0.00003 -0.00149 -0.00211 -0.00361 0.22631 D67 2.31106 -0.00003 -0.00111 -0.00220 -0.00331 2.30775 D68 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D69 2.10966 0.00000 0.00030 -0.00021 0.00009 2.10975 D70 -2.10429 0.00000 0.00005 -0.00006 -0.00001 -2.10430 D71 -2.10972 0.00000 -0.00027 0.00022 -0.00004 -2.10977 D72 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 D73 2.06919 0.00000 -0.00023 0.00016 -0.00007 2.06912 D74 2.10423 0.00000 -0.00003 0.00008 0.00006 2.10428 D75 -2.06927 0.00000 0.00026 -0.00013 0.00012 -2.06915 D76 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D77 0.38394 -0.00007 -0.00253 -0.00361 -0.00613 0.37780 D78 2.44282 -0.00007 -0.00317 -0.00272 -0.00589 2.43693 D79 -1.72972 0.00003 -0.00238 -0.00257 -0.00494 -1.73466 D80 -0.38398 0.00007 0.00254 0.00362 0.00616 -0.37782 D81 -2.44287 0.00007 0.00318 0.00273 0.00592 -2.43695 D82 1.72967 -0.00003 0.00239 0.00258 0.00497 1.73464 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008245 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-1.496249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627704 -0.669526 1.487031 2 6 0 0.732817 -1.294628 0.115473 3 6 0 0.732796 1.294657 0.115740 4 6 0 0.627689 0.669271 1.487168 5 1 0 0.558307 -1.277823 2.384754 6 1 0 0.558280 1.277381 2.385018 7 6 0 -0.434795 -0.776926 -0.761496 8 1 0 -0.338724 -1.187856 -1.774162 9 6 0 -0.434800 0.777117 -0.761346 10 1 0 -0.338710 1.188245 -1.773931 11 1 0 0.713887 2.387944 0.149945 12 1 0 0.713925 -2.387923 0.149453 13 6 0 2.038867 0.778106 -0.557021 14 1 0 2.103781 1.168757 -1.580529 15 1 0 2.903536 1.169770 -0.012850 16 6 0 2.038875 -0.777918 -0.557188 17 1 0 2.103782 -1.168348 -1.580782 18 1 0 2.903556 -1.169690 -0.013113 19 8 0 -1.723656 -1.143526 -0.276796 20 8 0 -1.723676 1.143616 -0.276611 21 6 0 -2.342966 -0.000003 0.277035 22 1 0 -3.402848 0.000015 -0.005150 23 1 0 -2.244001 -0.000092 1.372400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510951 0.000000 3 C 2.397811 2.589285 0.000000 4 C 1.338797 2.397811 1.510950 0.000000 5 H 1.086623 2.276044 3.434607 2.145145 0.000000 6 H 2.145145 3.434608 2.276044 1.086623 2.555204 7 C 2.489239 1.549325 2.534614 2.876951 3.337071 8 H 3.440643 2.174930 3.298903 3.875455 4.255508 9 C 2.876959 2.534615 1.549325 2.489243 3.886771 10 H 3.875453 3.298890 2.174926 3.440643 4.917397 11 H 3.338166 3.682783 1.093986 2.179320 4.296095 12 H 2.179320 1.093986 3.682783 3.338166 2.500622 13 C 2.874920 2.540520 1.557323 2.486358 3.882389 14 H 3.868851 3.290020 2.184670 3.440800 4.908943 15 H 3.288171 3.286602 2.178129 2.771288 4.152026 16 C 2.486360 1.557322 2.540521 2.874926 3.331218 17 H 3.440800 2.184668 3.290013 3.868851 4.257459 18 H 2.771299 2.178130 3.286611 3.288190 3.355839 19 O 2.977357 2.492181 3.483242 3.453495 3.508453 20 O 3.453535 3.483264 2.492189 2.977388 4.260714 21 C 3.276771 3.341047 3.341028 3.276757 3.806926 22 H 4.349740 4.335248 4.335235 4.349729 4.799506 23 H 2.950927 3.480967 3.480931 2.950901 3.241972 6 7 8 9 10 6 H 0.000000 7 C 3.886762 0.000000 8 H 4.917397 1.097081 0.000000 9 C 3.337076 1.554043 2.212724 0.000000 10 H 4.255513 2.212725 2.376101 1.097081 0.000000 11 H 2.500623 3.488065 4.194822 2.178233 2.499708 12 H 4.296094 2.178233 2.499705 3.488066 4.194809 13 C 3.331216 2.928982 3.316531 2.482091 2.702213 14 H 4.257456 3.301646 3.399551 2.696078 2.450213 15 H 3.355827 3.936312 4.378684 3.443677 3.689703 16 C 3.882395 2.482094 2.702232 2.928974 3.316500 17 H 4.908944 2.696074 2.450228 3.301622 3.399500 18 H 4.152048 3.443680 3.689716 3.936310 4.378656 19 O 4.260666 1.424953 2.040124 2.363220 3.097845 20 O 3.508488 2.363220 3.097824 1.424953 2.040120 21 C 3.806906 2.307221 3.104092 2.307217 3.104100 22 H 4.799490 3.159910 3.732198 3.159910 3.732214 23 H 3.241930 2.903482 3.865452 2.903469 3.865446 11 12 13 14 15 11 H 0.000000 12 H 4.775867 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532344 4.192196 1.097448 0.000000 15 H 2.510979 4.180660 1.094155 1.759894 0.000000 16 C 3.504043 2.201579 1.556024 2.200223 2.199416 17 H 4.192188 2.532347 2.200223 2.337104 2.926570 18 H 4.180670 2.510976 2.199417 2.926563 2.339460 19 O 4.312193 2.769840 4.234120 4.657859 5.179953 20 O 2.769841 4.312215 3.790641 4.043546 4.634798 21 C 3.881082 3.881111 4.527865 4.958841 5.383139 22 H 4.761698 4.761720 5.524694 5.845575 6.413959 23 H 3.993271 3.993327 4.761429 5.384162 5.457530 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759894 0.000000 19 O 3.790638 4.043548 4.634793 0.000000 20 O 4.234125 4.657840 5.179971 2.287142 0.000000 21 C 4.527871 4.958839 5.383154 1.413477 1.413475 22 H 5.524698 5.845568 6.413969 2.049674 2.049667 23 H 4.761444 5.384173 5.457558 2.073173 2.073173 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099826 1.800159 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 -0.632578 0.669427 1.479898 2 6 0 -0.731220 1.294644 0.107912 3 6 0 -0.731201 -1.294641 0.107963 4 6 0 -0.632564 -0.669370 1.479924 5 1 0 -0.567416 1.277649 2.377990 6 1 0 -0.567392 -1.277555 2.378039 7 6 0 0.440515 0.777014 -0.763583 8 1 0 0.349222 1.188029 -1.776657 9 6 0 0.440518 -0.777029 -0.763564 10 1 0 0.349205 -1.188072 -1.776624 11 1 0 -0.712455 -2.387932 0.142165 12 1 0 -0.712489 2.387936 0.142072 13 6 0 -2.034085 -0.778033 -0.570908 14 1 0 -2.094171 -1.168598 -1.594744 15 1 0 -2.901311 -1.169742 -0.030855 16 6 0 -2.034092 0.777991 -0.570945 17 1 0 -2.094170 1.168506 -1.594801 18 1 0 -2.901329 1.169718 -0.030921 19 8 0 1.727075 1.143573 -0.272779 20 8 0 1.727094 -1.143570 -0.272786 21 6 0 2.343766 0.000003 0.283872 22 1 0 3.404967 0.000007 0.006689 23 1 0 2.239635 0.000000 1.378757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404774 1.1623267 1.0593458 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 674.9087759895 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000231 0.000001 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) = -500.585709202 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000014757 0.000120772 0.000036452 2 6 0.000011350 -0.000040664 -0.000100505 3 6 0.000011345 0.000040815 -0.000100692 4 6 -0.000014478 -0.000120868 0.000036476 5 1 -0.000004119 -0.000033482 0.000013781 6 1 -0.000004104 0.000033485 0.000013835 7 6 0.000044728 0.000166641 -0.000032805 8 1 0.000001673 0.000024678 0.000025884 9 6 0.000044963 -0.000166391 -0.000033385 10 1 0.000001628 -0.000024857 0.000025641 11 1 -0.000003062 -0.000042970 0.000003913 12 1 -0.000003049 0.000042983 0.000003915 13 6 0.000019111 0.000026547 0.000028165 14 1 0.000003004 -0.000002575 0.000007300 15 1 -0.000014750 -0.000007331 -0.000019055 16 6 0.000019069 -0.000026460 0.000027949 17 1 0.000003091 0.000002622 0.000007318 18 1 -0.000014761 0.000007315 -0.000019009 19 8 -0.000065452 -0.000092077 0.000070753 20 8 -0.000064179 0.000092808 0.000070823 21 6 0.000025313 -0.000000434 -0.000002199 22 1 0.000044376 -0.000000378 -0.000008142 23 1 -0.000026940 -0.000000179 -0.000056415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166641 RMS 0.000050209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110548 RMS 0.000021180 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= -1.92D-06 DEPred=-1.50D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1093D-02 Trust test= 1.29D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 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 0.05513 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08440 0.08791 0.09270 0.10145 0.10587 Eigenvalues --- 0.11747 0.12150 0.12701 0.15079 0.16000 Eigenvalues --- 0.16847 0.18526 0.21791 0.24090 0.24226 Eigenvalues --- 0.25541 0.25926 0.27390 0.28069 0.28675 Eigenvalues --- 0.30308 0.32830 0.32904 0.33021 0.33153 Eigenvalues --- 0.33194 0.33212 0.33379 0.33384 0.33900 Eigenvalues --- 0.34226 0.35736 0.35934 0.36214 0.37027 Eigenvalues --- 0.39096 0.39552 0.52347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55388277D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35158 -0.40444 0.03993 0.01297 -0.00004 Iteration 1 RMS(Cart)= 0.00071969 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 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 0.00013 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 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 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 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 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 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A28 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A30 1.87215 0.00000 0.00016 -0.00002 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00004 0.00006 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 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 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00013 -0.00027 -0.99705 D2 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00002 -0.00005 1.00791 D4 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14369 D5 0.01544 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D9 -3.14093 0.00000 0.00019 0.00002 0.00022 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09407 0.00001 0.00017 0.00006 0.00023 3.09430 D12 0.94597 0.00002 0.00013 0.00015 0.00029 0.94626 D13 -1.09650 0.00000 0.00025 -0.00005 0.00020 -1.09630 D14 -1.03100 -0.00001 0.00008 -0.00016 -0.00008 -1.03108 D15 3.10408 0.00000 0.00005 -0.00007 -0.00002 3.10406 D16 1.06161 -0.00002 0.00017 -0.00027 -0.00011 1.06151 D17 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D18 -1.08340 0.00000 0.00006 0.00005 0.00011 -1.08329 D19 -3.12587 -0.00002 0.00018 -0.00015 0.00003 -3.12584 D20 -0.95471 -0.00001 0.00005 -0.00004 0.00000 -0.95471 D21 -3.07829 0.00000 -0.00003 0.00005 0.00002 -3.07828 D22 1.16820 0.00000 0.00013 -0.00005 0.00008 1.16828 D23 1.08175 -0.00002 -0.00005 -0.00011 -0.00016 1.08160 D24 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D25 -3.07852 -0.00001 0.00003 -0.00012 -0.00008 -3.07860 D26 -3.12037 -0.00001 -0.00008 0.00001 -0.00006 -3.12044 D27 1.03923 0.00000 -0.00016 0.00011 -0.00005 1.03918 D28 -0.99746 0.00000 0.00001 0.00000 0.00001 -0.99745 D29 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D30 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D31 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D32 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00008 -0.00004 0.00004 -1.00791 D34 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D35 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D36 -3.09405 -0.00001 -0.00018 -0.00006 -0.00025 -3.09429 D37 1.09653 0.00000 -0.00026 0.00004 -0.00022 1.09631 D38 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D39 1.03102 0.00001 -0.00009 0.00016 0.00006 1.03108 D40 -1.06159 0.00002 -0.00017 0.00026 0.00009 -1.06150 D41 1.08342 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D42 -1.06468 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D43 3.12590 0.00002 -0.00018 0.00014 -0.00004 3.12585 D44 3.07831 0.00000 0.00002 -0.00006 -0.00003 3.07828 D45 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D46 0.95472 0.00001 -0.00006 0.00004 -0.00002 0.95471 D47 1.04184 0.00001 0.00013 0.00001 0.00013 1.04197 D48 3.07853 0.00001 -0.00004 0.00011 0.00007 3.07860 D49 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D50 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D51 0.99747 0.00000 -0.00002 -0.00001 -0.00002 0.99745 D52 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12044 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.12040 0.00000 0.00015 -0.00005 0.00010 2.12050 D55 -2.13767 0.00001 0.00037 -0.00001 0.00036 -2.13731 D56 -2.12044 0.00000 -0.00014 0.00007 -0.00007 -2.12051 D57 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D58 2.02509 0.00001 0.00023 0.00005 0.00028 2.02537 D59 2.13763 -0.00001 -0.00036 0.00003 -0.00033 2.13730 D60 -2.02514 -0.00001 -0.00021 -0.00003 -0.00024 -2.02538 D61 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 1.86243 0.00002 0.00083 0.00090 0.00173 1.86416 D63 -2.30771 0.00001 0.00091 0.00079 0.00170 -2.30601 D64 -0.22626 0.00001 0.00098 0.00079 0.00177 -0.22450 D65 -1.86239 -0.00002 -0.00085 -0.00091 -0.00176 -1.86415 D66 0.22631 -0.00001 -0.00100 -0.00080 -0.00180 0.22451 D67 2.30775 -0.00001 -0.00092 -0.00081 -0.00173 2.30602 D68 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D69 2.10975 -0.00001 0.00001 -0.00001 0.00000 2.10975 D70 -2.10430 -0.00001 -0.00001 -0.00008 -0.00009 -2.10440 D71 -2.10977 0.00001 0.00000 0.00002 0.00002 -2.10975 D72 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D73 2.06912 0.00000 -0.00001 -0.00007 -0.00008 2.06904 D74 2.10428 0.00001 0.00002 0.00009 0.00011 2.10440 D75 -2.06915 0.00000 0.00003 0.00008 0.00011 -2.06904 D76 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D77 0.37780 -0.00001 -0.00170 -0.00126 -0.00296 0.37484 D78 2.43693 -0.00001 -0.00160 -0.00146 -0.00306 2.43387 D79 -1.73466 -0.00003 -0.00126 -0.00185 -0.00311 -1.73777 D80 -0.37782 0.00001 0.00170 0.00127 0.00297 -0.37485 D81 -2.43695 0.00001 0.00161 0.00147 0.00308 -2.43388 D82 1.73464 0.00003 0.00127 0.00186 0.00312 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005544 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.114917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628005 -0.669498 1.487074 2 6 0 0.733168 -1.294539 0.115413 3 6 0 0.733155 1.294572 0.115678 4 6 0 0.628001 0.669250 1.487211 5 1 0 0.558393 -1.277980 2.384688 6 1 0 0.558385 1.277548 2.384950 7 6 0 -0.434802 -0.776803 -0.761046 8 1 0 -0.339240 -1.187602 -1.773788 9 6 0 -0.434808 0.777003 -0.760890 10 1 0 -0.339245 1.188007 -1.773548 11 1 0 0.714187 2.387816 0.149852 12 1 0 0.714210 -2.387790 0.149364 13 6 0 2.039109 0.778081 -0.557233 14 1 0 2.103880 1.168727 -1.580754 15 1 0 2.903880 1.169778 -0.013284 16 6 0 2.039116 -0.777897 -0.557392 17 1 0 2.103893 -1.168332 -1.580993 18 1 0 2.903892 -1.169696 -0.013524 19 8 0 -1.723213 -1.143780 -0.275390 20 8 0 -1.723226 1.143871 -0.275170 21 6 0 -2.343498 -0.000010 0.276983 22 1 0 -3.402682 0.000011 -0.007636 23 1 0 -2.246934 -0.000117 1.372480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 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 3.434673 2.276056 1.086650 2.555528 7 C 2.488999 1.549317 2.534435 2.876679 3.336654 8 H 3.440525 2.174988 3.298681 3.875251 4.255213 9 C 2.876678 2.534435 1.549318 2.489002 3.886395 10 H 3.875249 3.298678 2.174988 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500526 13 C 2.875046 2.540411 1.557269 2.486528 3.882629 14 H 3.868959 3.289911 2.184630 3.440945 4.909138 15 H 3.288406 3.286550 2.178130 2.771576 4.152481 16 C 2.486529 1.557269 2.540411 2.875045 3.331435 17 H 3.440947 2.184630 3.289911 3.868959 4.257608 18 H 2.771579 2.178131 3.286550 3.288404 3.356264 19 O 2.976482 2.491839 3.483136 3.452832 3.507100 20 O 3.452839 3.483141 2.491843 2.976495 4.259812 21 C 3.277555 3.341823 3.341819 3.277556 3.807440 22 H 4.350728 4.335465 4.335463 4.350730 4.800687 23 H 2.954061 3.483784 3.483777 2.954060 3.244590 6 7 8 9 10 6 H 0.000000 7 C 3.886396 0.000000 8 H 4.917092 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255216 2.212413 2.375609 1.097056 0.000000 11 H 2.500526 3.487797 4.194486 2.178155 2.499746 12 H 4.296141 2.178155 2.499745 3.487796 4.194483 13 C 3.331434 2.929068 3.316694 2.482285 2.702596 14 H 4.257606 3.301805 3.399762 2.696398 2.450796 15 H 3.356261 3.936384 4.378863 3.443838 3.690083 16 C 3.882628 2.482287 2.702602 2.929066 3.316688 17 H 4.909137 2.696401 2.450804 3.301803 3.399755 18 H 4.152479 3.443839 3.690089 3.936383 4.378856 19 O 4.259804 1.424969 2.040220 2.363283 3.097915 20 O 3.507115 2.363282 3.097909 1.424969 2.040218 21 C 3.807441 2.307387 3.103721 2.307386 3.103723 22 H 4.800690 3.159016 3.730200 3.159017 3.730205 23 H 3.244586 2.904995 3.866318 2.904993 3.866317 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192053 1.097449 0.000000 15 H 2.510973 4.180598 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192052 2.532278 2.200183 2.337059 2.926508 18 H 4.180597 2.510974 2.199388 2.926508 2.339474 19 O 4.312067 2.769298 4.234153 4.658144 5.179888 20 O 2.769301 4.312071 3.790584 4.043750 4.634584 21 C 3.881664 3.881670 4.528641 4.959467 5.384017 22 H 4.761830 4.761833 5.524540 5.844898 6.414133 23 H 3.995658 3.995669 4.764404 5.386778 5.460758 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043754 4.634581 0.000000 20 O 4.234155 4.658143 5.179891 2.287651 0.000000 21 C 4.528642 4.959470 5.384019 1.413534 1.413533 22 H 5.524540 5.844899 6.414135 2.049529 2.049527 23 H 4.764407 5.386782 5.460762 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 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 -0.632218 0.669383 1.479897 2 6 0 -0.731376 1.294556 0.107850 3 6 0 -0.731373 -1.294555 0.107865 4 6 0 -0.632219 -0.669366 1.479905 5 1 0 -0.566532 1.277778 2.377867 6 1 0 -0.566534 -1.277750 2.377882 7 6 0 0.440415 0.776900 -0.763541 8 1 0 0.349287 1.187797 -1.776651 9 6 0 0.440415 -0.776906 -0.763534 10 1 0 0.349282 -1.187812 -1.776641 11 1 0 -0.712559 -2.387803 0.142017 12 1 0 -0.712563 2.387804 0.141990 13 6 0 -2.034369 -0.777994 -0.570704 14 1 0 -2.094663 -1.168540 -1.594536 15 1 0 -2.901513 -1.169740 -0.030581 16 6 0 -2.034370 0.777985 -0.570712 17 1 0 -2.094666 1.168518 -1.594549 18 1 0 -2.901515 1.169734 -0.030595 19 8 0 1.726691 1.143825 -0.272217 20 8 0 1.726695 -1.143826 -0.272218 21 6 0 2.344549 0.000000 0.282754 22 1 0 3.404968 0.000002 0.002773 23 1 0 2.243193 0.000001 1.377818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592406 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 674.9066250102 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000089 0.000002 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=0.42D-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 -0.000000816 0.000043441 0.000021212 2 6 -0.000002044 -0.000024074 -0.000058419 3 6 -0.000001751 0.000024127 -0.000058457 4 6 -0.000001722 -0.000043464 0.000021133 5 1 -0.000001146 -0.000010918 0.000005460 6 1 -0.000001184 0.000010908 0.000005455 7 6 0.000055595 0.000082067 -0.000014288 8 1 0.000008310 0.000006820 0.000005112 9 6 0.000055323 -0.000082117 -0.000014278 10 1 0.000008390 -0.000006872 0.000005063 11 1 -0.000002416 -0.000015187 0.000005278 12 1 -0.000002349 0.000015171 0.000005275 13 6 0.000011548 0.000032086 0.000011120 14 1 -0.000003067 -0.000002718 0.000004430 15 1 -0.000009716 -0.000003265 -0.000003612 16 6 0.000011473 -0.000032044 0.000011085 17 1 -0.000003138 0.000002649 0.000004466 18 1 -0.000009730 0.000003269 -0.000003587 19 8 -0.000045357 0.000012136 0.000043380 20 8 -0.000045008 -0.000011656 0.000043611 21 6 0.000004924 -0.000000525 -0.000061443 22 1 -0.000015913 0.000000019 0.000024624 23 1 -0.000010205 0.000000149 -0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082117 RMS 0.000026818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066610 RMS 0.000011566 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= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-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 --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08443 0.08784 0.09669 0.10147 0.10454 Eigenvalues --- 0.11750 0.12153 0.12472 0.14621 0.16000 Eigenvalues --- 0.16845 0.18528 0.20196 0.24226 0.24771 Eigenvalues --- 0.25541 0.25807 0.27430 0.28068 0.28584 Eigenvalues --- 0.30133 0.32889 0.32904 0.33021 0.33194 Eigenvalues --- 0.33195 0.33229 0.33338 0.33379 0.33903 Eigenvalues --- 0.34498 0.35087 0.35941 0.36214 0.36340 Eigenvalues --- 0.39102 0.39355 0.51267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.15866135D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12661 -0.02858 -0.18638 0.08257 0.00579 Iteration 1 RMS(Cart)= 0.00014414 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 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 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 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 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 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00006 -0.00001 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83122 0.00000 0.00005 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00002 0.00000 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D3 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D13 -1.09630 0.00000 -0.00004 0.00005 0.00001 -1.09629 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12584 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00006 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00004 -0.00001 -0.00005 -0.94630 D36 -3.09429 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09631 0.00000 0.00003 -0.00005 -0.00002 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D41 1.08329 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D42 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D43 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D55 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D56 -2.12051 0.00000 0.00003 0.00000 0.00004 -2.12048 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D59 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D60 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86416 0.00001 0.00030 0.00014 0.00044 1.86461 D63 -2.30601 0.00001 0.00029 0.00010 0.00039 -2.30562 D64 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D65 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D66 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D67 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00029 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.940035D-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) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -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) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2597 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9214 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1267 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0753 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2904 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2166 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8132 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0766 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8198 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0059 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0678 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0977 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7007 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9377 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9709 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7006 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3907 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7878 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5407 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1495 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1263 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7491 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2998 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2163 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.29 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8137 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8494 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0768 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8195 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0981 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3723 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9376 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7007 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7006 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3907 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.971 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5406 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1495 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7878 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4959 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4588 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4964 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.045 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4581 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0458 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8088 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1244 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8627 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8081 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8635 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1251 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8797 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5731 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8796 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5473 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5731 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5473 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.477 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4505 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5668 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4508 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628005 -0.669498 1.487074 2 6 0 0.733168 -1.294539 0.115413 3 6 0 0.733155 1.294572 0.115678 4 6 0 0.628001 0.669250 1.487211 5 1 0 0.558393 -1.277980 2.384688 6 1 0 0.558385 1.277548 2.384950 7 6 0 -0.434802 -0.776803 -0.761046 8 1 0 -0.339240 -1.187602 -1.773788 9 6 0 -0.434808 0.777003 -0.760890 10 1 0 -0.339245 1.188007 -1.773548 11 1 0 0.714187 2.387816 0.149852 12 1 0 0.714210 -2.387790 0.149364 13 6 0 2.039109 0.778081 -0.557233 14 1 0 2.103880 1.168727 -1.580754 15 1 0 2.903880 1.169778 -0.013284 16 6 0 2.039116 -0.777897 -0.557392 17 1 0 2.103893 -1.168332 -1.580993 18 1 0 2.903892 -1.169696 -0.013524 19 8 0 -1.723213 -1.143780 -0.275390 20 8 0 -1.723226 1.143871 -0.275170 21 6 0 -2.343498 -0.000010 0.276983 22 1 0 -3.402682 0.000011 -0.007636 23 1 0 -2.246934 -0.000117 1.372480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 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 3.434673 2.276056 1.086650 2.555528 7 C 2.488999 1.549317 2.534435 2.876679 3.336654 8 H 3.440525 2.174988 3.298681 3.875251 4.255213 9 C 2.876678 2.534435 1.549318 2.489002 3.886395 10 H 3.875249 3.298678 2.174988 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500526 13 C 2.875046 2.540411 1.557269 2.486528 3.882629 14 H 3.868959 3.289911 2.184630 3.440945 4.909138 15 H 3.288406 3.286550 2.178130 2.771576 4.152481 16 C 2.486529 1.557269 2.540411 2.875045 3.331435 17 H 3.440947 2.184630 3.289911 3.868959 4.257608 18 H 2.771579 2.178131 3.286550 3.288404 3.356264 19 O 2.976482 2.491839 3.483136 3.452832 3.507100 20 O 3.452839 3.483141 2.491843 2.976495 4.259812 21 C 3.277555 3.341823 3.341819 3.277556 3.807440 22 H 4.350728 4.335465 4.335463 4.350730 4.800687 23 H 2.954061 3.483784 3.483777 2.954060 3.244590 6 7 8 9 10 6 H 0.000000 7 C 3.886396 0.000000 8 H 4.917092 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255216 2.212413 2.375609 1.097056 0.000000 11 H 2.500526 3.487797 4.194486 2.178155 2.499746 12 H 4.296141 2.178155 2.499745 3.487796 4.194483 13 C 3.331434 2.929068 3.316694 2.482285 2.702596 14 H 4.257606 3.301805 3.399762 2.696398 2.450796 15 H 3.356261 3.936384 4.378863 3.443838 3.690083 16 C 3.882628 2.482287 2.702602 2.929066 3.316688 17 H 4.909137 2.696401 2.450804 3.301803 3.399755 18 H 4.152479 3.443839 3.690089 3.936383 4.378856 19 O 4.259804 1.424969 2.040220 2.363283 3.097915 20 O 3.507115 2.363282 3.097909 1.424969 2.040218 21 C 3.807441 2.307387 3.103721 2.307386 3.103723 22 H 4.800690 3.159016 3.730200 3.159017 3.730205 23 H 3.244586 2.904995 3.866318 2.904993 3.866317 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192053 1.097449 0.000000 15 H 2.510973 4.180598 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192052 2.532278 2.200183 2.337059 2.926508 18 H 4.180597 2.510974 2.199388 2.926508 2.339474 19 O 4.312067 2.769298 4.234153 4.658144 5.179888 20 O 2.769301 4.312071 3.790584 4.043750 4.634584 21 C 3.881664 3.881670 4.528641 4.959467 5.384017 22 H 4.761830 4.761833 5.524540 5.844898 6.414133 23 H 3.995658 3.995669 4.764404 5.386778 5.460758 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043754 4.634581 0.000000 20 O 4.234155 4.658143 5.179891 2.287651 0.000000 21 C 4.528642 4.959470 5.384019 1.413534 1.413533 22 H 5.524540 5.844899 6.414135 2.049529 2.049527 23 H 4.764407 5.386782 5.460762 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 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 -0.632218 0.669383 1.479897 2 6 0 -0.731376 1.294556 0.107850 3 6 0 -0.731373 -1.294555 0.107865 4 6 0 -0.632219 -0.669366 1.479905 5 1 0 -0.566532 1.277778 2.377867 6 1 0 -0.566534 -1.277750 2.377882 7 6 0 0.440415 0.776900 -0.763541 8 1 0 0.349287 1.187797 -1.776651 9 6 0 0.440415 -0.776906 -0.763534 10 1 0 0.349282 -1.187812 -1.776641 11 1 0 -0.712559 -2.387803 0.142017 12 1 0 -0.712563 2.387804 0.141990 13 6 0 -2.034369 -0.777994 -0.570704 14 1 0 -2.094663 -1.168540 -1.594536 15 1 0 -2.901513 -1.169740 -0.030581 16 6 0 -2.034370 0.777985 -0.570712 17 1 0 -2.094666 1.168518 -1.594549 18 1 0 -2.901515 1.169734 -0.030595 19 8 0 1.726691 1.143825 -0.272217 20 8 0 1.726695 -1.143826 -0.272218 21 6 0 2.344549 0.000000 0.282754 22 1 0 3.404968 0.000002 0.002773 23 1 0 2.243193 0.000001 1.377818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592406 ********************************************************************** 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 0.23841 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 4.20414 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 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 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-0.00022 0.00015 -0.00004 0.00013 183 4XY -0.00005 0.00109 -0.00009 0.00256 0.00141 184 4XZ -0.00001 0.00022 0.00001 0.00095 0.00000 185 4YZ -0.00005 0.00113 0.00133 0.00234 -0.00002 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 161 162 163 164 165 161 3S 0.77606 162 3PX 0.00000 0.22228 163 3PY 0.00000 0.00000 0.27957 164 3PZ 0.00000 0.00000 0.00000 0.36459 165 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 166 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 167 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00085 -0.00030 -0.00315 -0.00034 0.00000 172 2S -0.01462 0.00291 0.03109 0.00342 -0.00011 173 2PX 0.00370 -0.00311 0.01636 0.00150 -0.00013 174 2PY 0.00831 0.00918 0.01948 0.01151 -0.00046 175 2PZ 0.00244 0.00122 0.01318 -0.00497 0.00003 176 3S -0.06155 0.00160 0.02324 0.00061 0.00003 177 3PX -0.00389 -0.00121 0.00681 0.00253 -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 -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 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 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 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 -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 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 0.05861 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 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 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 -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16893 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76838 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 0.20269 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 1.99261 66 2S 0.69756 67 2PX 0.60435 68 2PY 0.70764 69 2PZ 0.71347 70 3S 0.48199 71 3PX 0.13255 72 3PY 0.23491 73 3PZ 0.25930 74 4XX 0.00637 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01078 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32744 82 9 C 1S 1.99261 83 2S 0.69756 84 2PX 0.60435 85 2PY 0.70764 86 2PZ 0.71347 87 3S 0.48199 88 3PX 0.13255 89 3PY 0.23491 90 3PZ 0.25930 91 4XX 0.00637 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01078 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32744 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99223 104 2S 0.68010 105 2PX 0.69711 106 2PY 0.68298 107 2PZ 0.71298 108 3S 0.59657 109 3PX 0.29641 110 3PY 0.27492 111 3PZ 0.31778 112 4XX 0.00155 113 4YY -0.00242 114 4ZZ 0.00533 115 4XY 0.00710 116 4XZ 0.00687 117 4YZ 0.00696 118 14 H 1S 0.53121 119 2S 0.33293 120 15 H 1S 0.53091 121 2S 0.32221 122 16 C 1S 1.99223 123 2S 0.68010 124 2PX 0.69711 125 2PY 0.68298 126 2PZ 0.71298 127 3S 0.59657 128 3PX 0.29641 129 3PY 0.27492 130 3PZ 0.31778 131 4XX 0.00155 132 4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53121 138 2S 0.33293 139 18 H 1S 0.53091 140 2S 0.32221 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 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 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 4.941697 -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 -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 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 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247640 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049626 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 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 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 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= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= 0.0001 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066250102D+02 E-N=-2.515053781958D+03 KE= 4.960199765160D+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 -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655555 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349449 31 O -0.392427 1.552673 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344939 1.574099 36 O -0.325571 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612204 40 O -0.257652 2.138169 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288849 45 V 0.116761 0.925706 46 V 0.126804 1.647531 47 V 0.139418 1.036994 48 V 0.145294 1.227536 49 V 0.145501 1.326051 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462189 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720915 57 V 0.211610 1.642433 58 V 0.224739 1.678888 59 V 0.228397 1.345005 60 V 0.238405 2.262707 61 V 0.239835 1.342938 62 V 0.256816 1.671845 63 V 0.284357 1.908817 64 V 0.316901 2.134023 65 V 0.344926 1.940993 66 V 0.412314 2.084185 67 V 0.414580 2.306794 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955140 71 V 0.535600 1.884544 72 V 0.540798 2.627002 73 V 0.559943 2.117042 74 V 0.564685 2.336902 75 V 0.581442 1.864691 76 V 0.596313 2.428201 77 V 0.607635 2.275310 78 V 0.616797 2.488707 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417481 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520592 94 V 0.856024 2.398283 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396608 98 V 0.889500 2.818867 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655765 108 V 1.107316 2.604105 109 V 1.108403 2.749574 110 V 1.147202 2.600382 111 V 1.178598 2.470603 112 V 1.195583 2.769835 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636165 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749884 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566520 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421992 140 V 1.999321 3.447028 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410284 144 V 2.045763 3.629236 145 V 2.059921 3.704475 146 V 2.110502 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626204 149 V 2.218586 3.817087 150 V 2.222345 3.630896 151 V 2.245368 3.718395 152 V 2.250940 3.954286 153 V 2.282064 3.635579 154 V 2.285167 3.656071 155 V 2.310644 3.676157 156 V 2.364173 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967507 163 V 2.546862 4.033789 164 V 2.589886 4.107257 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205267 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677370 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418463 10.691720 185 V 4.422060 10.511257 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199765160D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|JR3915|25- Jan-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.62800 49474,-0.6694983847,1.48707354|C,0.7331676027,-1.2945387096,0.11541298 07|C,0.733154619,1.2945719788,0.1156778897|C,0.6280012761,0.6692502259 ,1.4872106991|H,0.5583932149,-1.2779801605,2.3846881649|H,0.5583852375 ,1.277547715,2.3849498895|C,-0.4348019968,-0.7768029914,-0.7610463818| H,-0.3392404534,-1.187601633,-1.7737879976|C,-0.4348079626,0.777003254 3,-0.7608900068|H,-0.3392447719,1.188007188,-1.7735479938|H,0.71418697 ,2.3878164241,0.1498524125|H,0.7142103805,-2.3877902754,0.1493644237|C ,2.0391085114,0.7780813991,-0.5572333165|H,2.1038803428,1.1687267173,- 1.5807543239|H,2.903879633,1.1697777682,-0.0132844933|C,2.0391163908,- 0.7778972414,-0.5573923312|H,2.103892711,-1.1683320055,-1.5809934133|H ,2.9038915587,-1.1696960993,-0.0135237493|O,-1.7232131666,-1.143779990 3,-0.2753900122|O,-1.7232263797,1.1438710152,-0.2751700145|C,-2.343498 3221,-0.0000103129,0.2769830843|H,-3.4026822323,0.0000112487,-0.007635 5592|H,-2.2469341106,-0.0001171306,1.3724795089||Version=EM64W-G09RevD .01|State=1-A|HF=-500.5857096|RMSD=4.247e-009|RMSF=2.682e-005|Dipole=0 .659007,0.0000022,0.0375567|Quadrupole=-0.6954433,-1.3340882,2.0295314 ,0.0001484,-1.4607904,-0.0003291|PG=C01 [X(C9H12O2)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 11 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 16:38:17 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6280049474,-0.6694983847,1.48707354 C,0,0.7331676027,-1.2945387096,0.1154129807 C,0,0.733154619,1.2945719788,0.1156778897 C,0,0.6280012761,0.6692502259,1.4872106991 H,0,0.5583932149,-1.2779801605,2.3846881649 H,0,0.5583852375,1.277547715,2.3849498895 C,0,-0.4348019968,-0.7768029914,-0.7610463818 H,0,-0.3392404534,-1.187601633,-1.7737879976 C,0,-0.4348079626,0.7770032543,-0.7608900068 H,0,-0.3392447719,1.188007188,-1.7735479938 H,0,0.71418697,2.3878164241,0.1498524125 H,0,0.7142103805,-2.3877902754,0.1493644237 C,0,2.0391085114,0.7780813991,-0.5572333165 H,0,2.1038803428,1.1687267173,-1.5807543239 H,0,2.903879633,1.1697777682,-0.0132844933 C,0,2.0391163908,-0.7778972414,-0.5573923312 H,0,2.103892711,-1.1683320055,-1.5809934133 H,0,2.9038915587,-1.1696960993,-0.0135237493 O,0,-1.7232131666,-1.1437799903,-0.2753900122 O,0,-1.7232263797,1.1438710152,-0.2751700145 C,0,-2.3434983221,-0.0000103129,0.2769830843 H,0,-3.4026822323,0.0000112487,-0.0076355592 H,0,-2.2469341106,-0.0001171306,1.3724795089 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) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 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) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 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) 124.0473 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8344 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2597 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0768 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8346 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0766 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0473 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3556 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7504 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2745 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3555 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7506 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9965 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9214 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2743 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1267 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0753 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7488 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8247 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2998 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9499 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9498 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2904 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2166 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8132 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0766 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8496 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8198 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0059 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0678 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0977 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7007 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3722 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9377 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9709 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7006 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3907 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7878 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5407 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1495 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1263 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8248 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.075 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8761 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7491 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2998 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2163 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.29 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8137 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8494 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0768 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8195 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0681 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0056 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0981 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3723 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9376 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7007 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7006 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3907 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.971 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5406 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1495 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7878 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4959 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4588 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4964 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.045 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4581 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0458 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8088 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1244 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8627 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8081 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8635 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1251 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8797 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5731 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8796 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5473 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5731 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5473 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.477 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4505 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5668 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4773 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4508 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5663 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628005 -0.669498 1.487074 2 6 0 0.733168 -1.294539 0.115413 3 6 0 0.733155 1.294572 0.115678 4 6 0 0.628001 0.669250 1.487211 5 1 0 0.558393 -1.277980 2.384688 6 1 0 0.558385 1.277548 2.384950 7 6 0 -0.434802 -0.776803 -0.761046 8 1 0 -0.339240 -1.187602 -1.773788 9 6 0 -0.434808 0.777003 -0.760890 10 1 0 -0.339245 1.188007 -1.773548 11 1 0 0.714187 2.387816 0.149852 12 1 0 0.714210 -2.387790 0.149364 13 6 0 2.039109 0.778081 -0.557233 14 1 0 2.103880 1.168727 -1.580754 15 1 0 2.903880 1.169778 -0.013284 16 6 0 2.039116 -0.777897 -0.557392 17 1 0 2.103893 -1.168332 -1.580993 18 1 0 2.903892 -1.169696 -0.013524 19 8 0 -1.723213 -1.143780 -0.275390 20 8 0 -1.723226 1.143871 -0.275170 21 6 0 -2.343498 -0.000010 0.276983 22 1 0 -3.402682 0.000011 -0.007636 23 1 0 -2.246934 -0.000117 1.372480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 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 3.434673 2.276056 1.086650 2.555528 7 C 2.488999 1.549317 2.534435 2.876679 3.336654 8 H 3.440525 2.174988 3.298681 3.875251 4.255213 9 C 2.876678 2.534435 1.549318 2.489002 3.886395 10 H 3.875249 3.298678 2.174988 3.440526 4.917090 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682565 3.338077 2.500526 13 C 2.875046 2.540411 1.557269 2.486528 3.882629 14 H 3.868959 3.289911 2.184630 3.440945 4.909138 15 H 3.288406 3.286550 2.178130 2.771576 4.152481 16 C 2.486529 1.557269 2.540411 2.875045 3.331435 17 H 3.440947 2.184630 3.289911 3.868959 4.257608 18 H 2.771579 2.178131 3.286550 3.288404 3.356264 19 O 2.976482 2.491839 3.483136 3.452832 3.507100 20 O 3.452839 3.483141 2.491843 2.976495 4.259812 21 C 3.277555 3.341823 3.341819 3.277556 3.807440 22 H 4.350728 4.335465 4.335463 4.350730 4.800687 23 H 2.954061 3.483784 3.483777 2.954060 3.244590 6 7 8 9 10 6 H 0.000000 7 C 3.886396 0.000000 8 H 4.917092 1.097057 0.000000 9 C 3.336658 1.553806 2.212412 0.000000 10 H 4.255216 2.212413 2.375609 1.097056 0.000000 11 H 2.500526 3.487797 4.194486 2.178155 2.499746 12 H 4.296141 2.178155 2.499745 3.487796 4.194483 13 C 3.331434 2.929068 3.316694 2.482285 2.702596 14 H 4.257606 3.301805 3.399762 2.696398 2.450796 15 H 3.356261 3.936384 4.378863 3.443838 3.690083 16 C 3.882628 2.482287 2.702602 2.929066 3.316688 17 H 4.909137 2.696401 2.450804 3.301803 3.399755 18 H 4.152479 3.443839 3.690089 3.936383 4.378856 19 O 4.259804 1.424969 2.040220 2.363283 3.097915 20 O 3.507115 2.363282 3.097909 1.424969 2.040218 21 C 3.807441 2.307387 3.103721 2.307386 3.103723 22 H 4.800690 3.159016 3.730200 3.159017 3.730205 23 H 3.244586 2.904995 3.866318 2.904993 3.866317 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201507 3.503909 0.000000 14 H 2.532277 4.192053 1.097449 0.000000 15 H 2.510973 4.180598 1.094137 1.759819 0.000000 16 C 3.503909 2.201508 1.555979 2.200184 2.199388 17 H 4.192052 2.532278 2.200183 2.337059 2.926508 18 H 4.180597 2.510974 2.199388 2.926508 2.339474 19 O 4.312067 2.769298 4.234153 4.658144 5.179888 20 O 2.769301 4.312071 3.790584 4.043750 4.634584 21 C 3.881664 3.881670 4.528641 4.959467 5.384017 22 H 4.761830 4.761833 5.524540 5.844898 6.414133 23 H 3.995658 3.995669 4.764404 5.386778 5.460758 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043754 4.634581 0.000000 20 O 4.234155 4.658143 5.179891 2.287651 0.000000 21 C 4.528642 4.959470 5.384019 1.413534 1.413533 22 H 5.524540 5.844899 6.414135 2.049529 2.049527 23 H 4.764407 5.386782 5.460762 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 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 -0.632218 0.669383 1.479897 2 6 0 -0.731376 1.294556 0.107850 3 6 0 -0.731373 -1.294555 0.107865 4 6 0 -0.632219 -0.669366 1.479905 5 1 0 -0.566532 1.277778 2.377867 6 1 0 -0.566534 -1.277750 2.377882 7 6 0 0.440415 0.776900 -0.763541 8 1 0 0.349287 1.187797 -1.776651 9 6 0 0.440415 -0.776906 -0.763534 10 1 0 0.349282 -1.187812 -1.776641 11 1 0 -0.712559 -2.387803 0.142017 12 1 0 -0.712563 2.387804 0.141990 13 6 0 -2.034369 -0.777994 -0.570704 14 1 0 -2.094663 -1.168540 -1.594536 15 1 0 -2.901513 -1.169740 -0.030581 16 6 0 -2.034370 0.777985 -0.570712 17 1 0 -2.094666 1.168518 -1.594549 18 1 0 -2.901515 1.169734 -0.030595 19 8 0 1.726691 1.143825 -0.272217 20 8 0 1.726695 -1.143826 -0.272218 21 6 0 2.344549 0.000000 0.282754 22 1 0 3.404968 0.000002 0.002773 23 1 0 2.243193 0.000001 1.377818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592406 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194718068537 1.264950185151 2.796600437908 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 -1.194718068537 1.264950185151 2.796600437908 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 -1.194718068537 1.264950185151 2.796600437908 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194718068537 1.264950185151 2.796600437908 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382100015377 2.446356162286 0.203807004672 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 -1.382100015377 2.446356162286 0.203807004672 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 -1.382100015377 2.446356162286 0.203807004672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382100015377 2.446356162286 0.203807004672 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382094930563 -2.446353992205 0.203835434460 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 -1.382094930563 -2.446353992205 0.203835434460 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 -1.382094930563 -2.446353992205 0.203835434460 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382094930563 -2.446353992205 0.203835434460 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194721189595 -1.264918062912 2.796615458660 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 -1.194721189595 -1.264918062912 2.796615458660 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 -1.194721189595 -1.264918062912 2.796615458660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194721189595 -1.264918062912 2.796615458660 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070589450836 2.414649867675 4.493516537458 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 -1.070589450836 2.414649867675 4.493516537458 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070593576224 -2.414597967212 4.493545034019 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 -1.070593576224 -2.414597967212 4.493545034019 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832264465806 1.468128579247 -1.442883209969 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 0.832264465806 1.468128579247 -1.442883209969 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 0.832264465806 1.468128579247 -1.442883209969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832264465806 1.468128579247 -1.442883209969 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.660056922465 2.244610919600 -3.357384330779 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 0.660056922465 2.244610919600 -3.357384330779 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832264087991 -1.468139703560 -1.442871086592 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.832264087991 -1.468139703560 -1.442871086592 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.832264087991 -1.468139703560 -1.442871086592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832264087991 -1.468139703560 -1.442871086592 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.660047261844 -2.244639173686 -3.357364091438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.660047261844 -2.244639173686 -3.357364091438 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346541447520 -4.512292954788 0.268372707220 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 -1.346541447520 -4.512292954788 0.268372707220 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346549815353 4.512295872866 0.268321473184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346549815353 4.512295872866 0.268321473184 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844399577310 -1.470195778011 -1.078473420232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.844399577310 -1.470195778011 -1.078473420232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.844399577310 -1.470195778011 -1.078473420232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844399577310 -1.470195778011 -1.078473420232 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.958339775192 -2.208221289231 -3.013236072022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.958339775192 -2.208221289231 -3.013236072022 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483064390346 -2.210487388919 -0.057790152011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483064390346 -2.210487388919 -0.057790152011 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844402779411 1.470177736557 -1.078490151588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844402779411 1.470177736557 -1.078490151588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844402779411 1.470177736557 -1.078490151588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844402779411 1.470177736557 -1.078490151588 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958345590691 2.208179676458 -3.013261681750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958345590691 2.208179676458 -3.013261681750 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483069352095 2.210477538787 -0.057815632429 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 -5.483069352095 2.210477538787 -0.057815632429 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262972561760 2.161516410416 -0.514415212031 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 3.262972561760 2.161516410416 -0.514415212031 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 3.262972561760 2.161516410416 -0.514415212031 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262972561760 2.161516410416 -0.514415212031 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262980461118 -2.161517497775 -0.514416660399 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 3.262980461118 -2.161517497775 -0.514416660399 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 3.262980461118 -2.161517497775 -0.514416660399 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262980461118 -2.161517497775 -0.514416660399 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430555881227 -0.000000400038 0.534328421331 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 4.430555881227 -0.000000400038 0.534328421331 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 4.430555881227 -0.000000400038 0.534328421331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430555881227 -0.000000400038 0.534328421331 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434457406132 0.000002856444 0.005239389092 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 6.434457406132 0.000002856444 0.005239389092 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.239020379410 0.000002381797 2.603698467002 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 4.239020379410 0.000002381797 2.603698467002 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 674.9066250102 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\Wrong endo\631g latest endo_Initial product.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=0.27D-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. 53 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= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 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 0.23841 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 4.20414 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 -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00010 0.00024 0.00091 0.00002 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00001 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 0.00137 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX -0.00004 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 0.00000 -0.00110 0.00326 0.00560 22 3PX 0.00016 -0.00031 -0.00020 0.00182 0.00268 23 3PY -0.00004 0.00017 0.00067 -0.00046 -0.00144 24 3PZ 0.00005 -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 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 29 4XZ -0.00002 0.00000 -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 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 33 2PX 0.00005 0.00005 -0.00002 -0.00008 -0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00327 -0.00560 37 3PX -0.00019 -0.00029 -0.00020 0.00182 -0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00047 -0.00144 39 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00001 -0.00001 -0.00005 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4YY -0.00242 133 4ZZ 0.00533 134 4XY 0.00710 135 4XZ 0.00687 136 4YZ 0.00696 137 17 H 1S 0.53121 138 2S 0.33293 139 18 H 1S 0.53091 140 2S 0.32221 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 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 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 5.082383 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 4.941698 -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 -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000023 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049861 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627301 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006308 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111680 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 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 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.049862 0.000024 0.000408 -0.000444 0.002649 3 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 4 C -0.000935 0.005344 0.001171 0.000368 0.001422 5 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 8 H -0.041649 0.002296 0.006308 0.000260 -0.000527 9 C -0.036360 0.246286 -0.059601 0.003252 0.001235 10 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 11 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049626 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147984 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016118 3 C -0.016118 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035100 2 C 0.049086 3 C 0.049084 4 C -0.035101 5 H 0.011830 6 H 0.011831 7 C 0.434933 8 H -0.070862 9 C 0.434934 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688287 20 O -0.688288 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005903 3 C 0.005901 4 C -0.023271 7 C 0.364071 9 C 0.364073 13 C 0.008369 16 C 0.008369 19 O -0.688287 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 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= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= 0.0001 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066250102D+02 E-N=-2.515053779631D+03 KE= 4.960199757120D+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 2.271090 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697248 19 O -0.613844 1.655555 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410119 1.247951 30 O -0.400080 1.349449 31 O -0.392427 1.552673 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344939 1.574098 36 O -0.325571 2.237089 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612203 40 O -0.257652 2.138169 41 O -0.232181 1.732970 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288849 45 V 0.116761 0.925706 46 V 0.126804 1.647530 47 V 0.139418 1.036994 48 V 0.145294 1.227536 49 V 0.145501 1.326052 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462190 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720913 57 V 0.211610 1.642434 58 V 0.224739 1.678888 59 V 0.228396 1.345005 60 V 0.238405 2.262708 61 V 0.239835 1.342938 62 V 0.256816 1.671845 63 V 0.284357 1.908816 64 V 0.316901 2.134023 65 V 0.344926 1.940993 66 V 0.412314 2.084179 67 V 0.414580 2.306800 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955140 71 V 0.535601 1.884544 72 V 0.540798 2.627002 73 V 0.559943 2.117043 74 V 0.564685 2.336902 75 V 0.581442 1.864691 76 V 0.596313 2.428201 77 V 0.607635 2.275310 78 V 0.616797 2.488707 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250408 87 V 0.794190 2.417481 88 V 0.802983 2.483148 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520592 94 V 0.856024 2.398283 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396608 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964049 2.503742 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655764 108 V 1.107316 2.604105 109 V 1.108403 2.749575 110 V 1.147202 2.600382 111 V 1.178598 2.470604 112 V 1.195583 2.769835 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636165 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749884 3.004562 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566520 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421992 140 V 1.999321 3.447027 141 V 2.013071 3.952875 142 V 2.026601 3.614265 143 V 2.043208 3.410283 144 V 2.045763 3.629237 145 V 2.059921 3.704475 146 V 2.110502 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626204 149 V 2.218586 3.817086 150 V 2.222345 3.630896 151 V 2.245368 3.718395 152 V 2.250940 3.954286 153 V 2.282064 3.635579 154 V 2.285167 3.656071 155 V 2.310644 3.676157 156 V 2.364173 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967507 163 V 2.546862 4.033789 164 V 2.589886 4.107257 165 V 2.630360 4.334967 166 V 2.667282 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172213 170 V 2.702999 4.205267 171 V 2.743157 4.380076 172 V 2.819706 4.336332 173 V 2.843540 4.520621 174 V 2.878589 4.677370 175 V 2.888331 4.567137 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211087 181 V 4.204135 10.679780 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418463 10.691720 185 V 4.422060 10.511257 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199757120D+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 --- -5.8859 -0.0003 -0.0002 0.0009 8.7561 9.7012 Low frequencies --- 82.0105 179.8696 221.6562 Diagonal vibrational polarizability: 11.8386487 3.6652968 7.4610854 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 -- 82.0103 179.8650 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 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 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 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 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0785 340.8101 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 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 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -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 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8101 568.3995 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 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 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 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 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3395 652.8397 733.9143 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7862 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 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 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 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3303 791.6761 812.5850 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8490 4.4203 6.3663 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 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 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 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7068 859.3933 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1980 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 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 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 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2202 959.8042 971.3701 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2335 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 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 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 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5422 999.6200 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1183 9.9726 3.6468 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 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 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 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6211 1055.8822 Red. masses -- 3.8594 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7102 7.1438 8.9843 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 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 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 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6996 1114.8397 1140.4481 Red. masses -- 6.9743 1.7387 2.7903 Frc consts -- 5.0510 1.2732 2.1382 IR Inten -- 18.0131 0.1835 165.7584 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 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 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 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9759 1195.8853 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4129 112.9450 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 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 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 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2293 1223.0185 1262.4162 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 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 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 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8318 1284.1745 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 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 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 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 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9291 1359.2496 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 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 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 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1232 1377.1697 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 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 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 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 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9335 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 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 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 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 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6852 1693.7274 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 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 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 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 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0876 3042.4294 3046.0027 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7847 1.1446 32.8106 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 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -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 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9049 3061.7881 3075.8368 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0189 102.5461 88.4839 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 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 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 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4882 3098.4037 3099.9990 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4489 68.3985 10.5907 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 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 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2463 3185.5552 3207.7013 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6401 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 884.378921552.736111703.80666 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 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 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 1953.75 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 4425.44 4450.83 4457.91 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= -500.418691 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 0.150371D-76 -76.822835 -176.891116 Total V=0 0.147908D+16 15.169991 34.930195 Vib (Bot) 0.372529D-90 -90.428839 -208.220097 Vib (Bot) 1 0.251040D+01 0.399743 0.920442 Vib (Bot) 2 0.111673D+01 0.047947 0.110402 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885549D+00 -0.052787 -0.121547 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366427D+02 1.563987 3.601214 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172355D+01 0.236424 0.544387 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151695D+01 0.180973 0.416705 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 -0.000000812 0.000043314 0.000021177 2 6 -0.000002059 -0.000024079 -0.000058403 3 6 -0.000001745 0.000024147 -0.000058530 4 6 -0.000001722 -0.000043431 0.000021144 5 1 -0.000001148 -0.000010889 0.000005450 6 1 -0.000001189 0.000010927 0.000005480 7 6 0.000055605 0.000082040 -0.000014252 8 1 0.000008311 0.000006824 0.000005102 9 6 0.000055319 -0.000082108 -0.000014262 10 1 0.000008395 -0.000006866 0.000005052 11 1 -0.000002415 -0.000015183 0.000005288 12 1 -0.000002346 0.000015201 0.000005274 13 6 0.000011536 0.000032100 0.000011114 14 1 -0.000003064 -0.000002716 0.000004430 15 1 -0.000009702 -0.000003258 -0.000003603 16 6 0.000011450 -0.000032081 0.000011102 17 1 -0.000003132 0.000002656 0.000004466 18 1 -0.000009721 0.000003275 -0.000003589 19 8 -0.000045368 0.000012177 0.000043396 20 8 -0.000045029 -0.000011680 0.000043628 21 6 0.000004963 -0.000000546 -0.000061457 22 1 -0.000015915 0.000000022 0.000024623 23 1 -0.000010214 0.000000155 -0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082108 RMS 0.000026817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066598 RMS 0.000011566 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= 64.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015049 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 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 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 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 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 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 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 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 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 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D4 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 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 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D12 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D14 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06475 0.00000 0.00000 0.00005 0.00005 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 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 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09429 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D37 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D43 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D56 -2.12051 0.00000 0.00000 0.00000 0.00000 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00006 0.00006 2.02542 D59 2.13730 0.00000 0.00000 -0.00005 -0.00005 2.13724 D60 -2.02538 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D63 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D64 -0.22450 0.00000 0.00000 0.00039 0.00039 -0.22410 D65 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D67 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.067016D-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) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -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) 124.0473 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2597 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0768 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0473 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7504 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9964 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2745 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9965 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9214 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2743 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8462 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1267 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0753 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2904 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2166 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8132 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0766 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8198 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0059 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0678 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0977 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7007 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9377 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9709 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7006 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3907 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7878 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5407 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1495 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1263 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8248 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7491 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2998 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2163 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.29 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8137 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8494 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0768 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8195 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0981 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3723 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9376 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7007 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7006 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3907 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.971 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5406 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1495 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7878 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4959 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4588 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4964 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.045 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4581 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0458 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8088 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1244 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8627 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8081 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8635 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1251 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8797 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5731 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8796 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5473 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5731 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5473 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.477 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4505 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5668 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4508 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C9H12O2|JR3915|25- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6280049474,-0.6694983847,1.48 707354|C,0.7331676027,-1.2945387096,0.1154129807|C,0.733154619,1.29457 19788,0.1156778897|C,0.6280012761,0.6692502259,1.4872106991|H,0.558393 2149,-1.2779801605,2.3846881649|H,0.5583852375,1.277547715,2.384949889 5|C,-0.4348019968,-0.7768029914,-0.7610463818|H,-0.3392404534,-1.18760 1633,-1.7737879976|C,-0.4348079626,0.7770032543,-0.7608900068|H,-0.339 2447719,1.188007188,-1.7735479938|H,0.71418697,2.3878164241,0.14985241 25|H,0.7142103805,-2.3877902754,0.1493644237|C,2.0391085114,0.77808139 91,-0.5572333165|H,2.1038803428,1.1687267173,-1.5807543239|H,2.9038796 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 16:48:09 2018.